REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1b4h_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVPAGVQLA DKQTLVRNNG SEVQSLDPHK IEGVPESNVS RDLFEGLLIS DATA SEQUENCE DVEGHPSPGV AEKWENKDFK VWTFHLRENA KWSDGTPVTA HDFVYSWQRL DATA SEQUENCE ADPNTASPYA SYLQYGHIAN IDDIIAGKKP ATDLGVKALD DHTFEVTLSE DATA SEQUENCE PVPYFYKLLV HPSVSPVPKS AVEKFGDKWT QPANIVTNGA YKLKNWVVNE DATA SEQUENCE RIVLERNPQY WDNAKTVINQ VTYLPISSEV TDVNRYRSGE IDMTYNNMPI DATA SEQUENCE ELFQKLKKEI PNEVRVDPYL cTYYYEINNQ KAPFNDVRVR TALKLALDRD DATA SEQUENCE IIVNKVKNQG DLPAYSYTPP YTDGAKLVEP EWFKWSQQKR NEEAKKLLAE DATA SEQUENCE AGFTADKPLT FDLLYNTSDL HKKLAIAVAS IWKKNLGVNV NLENQEWKTF DATA SEQUENCE LDTRHQGTFD VARAGWcADY NEPTSFLNTM LSDSSNNTAH YKSPAFDKLI DATA SEQUENCE ADTLKVADDT QRSELYAKAE QQLDKDSAIV PVYYYVNARL VKPWVGGYTG DATA SEQUENCE KDPLDNIYVK NLYIIKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.119 52.037 0.136 0.000 0.836 1 A CB 0.000 19.134 19.000 0.223 0.000 0.831 2 D N 1.734 122.187 120.400 0.089 0.000 2.462 2 D HA 0.417 5.093 4.640 0.060 0.000 0.249 2 D C -0.422 175.839 176.300 -0.065 0.000 1.117 2 D CA 0.037 54.050 54.000 0.020 0.000 0.900 2 D CB 1.528 42.357 40.800 0.049 0.000 1.039 2 D HN 0.282 nan 8.370 nan 0.000 0.516 3 V N 3.929 123.713 119.914 -0.217 0.000 2.439 3 V HA 0.150 4.306 4.120 0.060 0.000 0.271 3 V C -1.684 174.267 176.094 -0.239 0.000 1.040 3 V CA -1.195 60.816 62.300 -0.481 0.000 1.002 3 V CB 0.272 31.775 31.823 -0.533 0.000 1.000 3 V HN 0.299 nan 8.190 nan 0.000 0.477 4 P HA 0.168 nan 4.420 nan 0.000 0.265 4 P C -0.001 177.265 177.300 -0.057 0.000 1.187 4 P CA 0.004 63.070 63.100 -0.056 0.000 0.766 4 P CB 0.402 32.107 31.700 0.008 0.000 0.820 5 A N 2.752 125.555 122.820 -0.029 0.000 2.565 5 A HA 0.373 4.729 4.320 0.060 0.000 0.237 5 A C 1.644 179.221 177.584 -0.012 0.000 1.053 5 A CA 0.764 52.788 52.037 -0.021 0.000 0.755 5 A CB -1.204 17.791 19.000 -0.008 0.000 0.980 5 A HN 0.953 nan 8.150 nan 0.000 0.506 6 G N 0.374 109.167 108.800 -0.011 0.000 2.234 6 G HA2 -0.117 3.879 3.960 0.060 0.000 0.260 6 G HA3 -0.117 3.879 3.960 0.060 0.000 0.260 6 G C 0.719 175.624 174.900 0.008 0.000 0.987 6 G CA 0.760 45.860 45.100 0.001 0.000 0.625 6 G HN 2.412 nan 8.290 nan 0.000 0.532 7 V N -0.523 119.390 119.914 -0.002 0.000 2.686 7 V HA 0.659 4.815 4.120 0.060 0.000 0.295 7 V C 0.236 176.340 176.094 0.017 0.000 1.055 7 V CA -0.339 61.977 62.300 0.026 0.000 1.050 7 V CB 1.572 33.423 31.823 0.046 0.000 0.984 7 V HN 0.363 nan 8.190 nan 0.000 0.482 8 Q N 4.313 124.141 119.800 0.047 0.000 2.303 8 Q HA 0.508 4.884 4.340 0.060 0.000 0.257 8 Q C -0.818 175.220 176.000 0.063 0.000 0.941 8 Q CA -0.484 55.342 55.803 0.037 0.000 0.931 8 Q CB 1.817 30.575 28.738 0.034 0.000 1.215 8 Q HN 0.804 nan 8.270 nan 0.000 0.437 9 L N 1.626 122.876 121.223 0.045 0.000 2.418 9 L HA 0.409 4.785 4.340 0.060 0.000 0.265 9 L C 0.440 177.344 176.870 0.056 0.000 1.143 9 L CA -0.530 54.356 54.840 0.077 0.000 0.809 9 L CB 0.838 42.930 42.059 0.056 0.000 1.124 9 L HN 0.613 nan 8.230 nan 0.000 0.456 10 A N 1.211 124.075 122.820 0.074 0.000 2.445 10 A HA 0.058 4.414 4.320 0.060 0.000 0.242 10 A C 0.666 178.249 177.584 -0.002 0.000 1.075 10 A CA -0.355 51.687 52.037 0.008 0.000 0.777 10 A CB 0.192 19.192 19.000 -0.000 0.000 1.013 10 A HN 0.854 nan 8.150 nan 0.000 0.493 11 D N 0.184 120.561 120.400 -0.039 0.000 2.104 11 D HA -0.074 4.602 4.640 0.060 0.000 0.194 11 D C 0.700 176.989 176.300 -0.019 0.000 0.994 11 D CA 1.575 55.557 54.000 -0.030 0.000 0.830 11 D CB 0.084 40.855 40.800 -0.048 0.000 0.959 11 D HN 0.580 nan 8.370 nan 0.000 0.452 12 K N 1.199 121.579 120.400 -0.034 0.000 2.253 12 K HA 0.111 4.467 4.320 0.060 0.000 0.277 12 K C -0.541 176.065 176.600 0.011 0.000 1.053 12 K CA -0.276 55.999 56.287 -0.019 0.000 0.892 12 K CB 0.594 33.068 32.500 -0.044 0.000 1.102 12 K HN -0.167 nan 8.250 nan 0.000 0.469 13 Q N 3.382 123.202 119.800 0.033 0.000 2.901 13 Q HA 0.111 4.487 4.340 0.060 0.000 0.265 13 Q C -0.622 175.412 176.000 0.057 0.000 1.263 13 Q CA -0.163 55.678 55.803 0.064 0.000 1.088 13 Q CB 1.047 29.834 28.738 0.082 0.000 1.339 13 Q HN 0.728 nan 8.270 nan 0.000 0.546 14 T N -1.637 112.942 114.554 0.041 0.000 2.907 14 T HA 0.781 5.167 4.350 0.060 0.000 0.292 14 T C -0.632 174.075 174.700 0.012 0.000 1.043 14 T CA -0.885 61.225 62.100 0.018 0.000 1.003 14 T CB 1.931 70.800 68.868 0.003 0.000 1.084 14 T HN 0.236 nan 8.240 nan 0.000 0.483 15 L N 1.675 122.875 121.223 -0.040 0.000 2.422 15 L HA 0.819 5.195 4.340 0.060 0.000 0.264 15 L C -1.604 175.184 176.870 -0.136 0.000 0.984 15 L CA -0.711 54.086 54.840 -0.072 0.000 0.819 15 L CB 2.373 44.362 42.059 -0.118 0.000 1.330 15 L HN 0.711 nan 8.230 nan 0.000 0.410 16 V N 4.765 124.606 119.914 -0.121 0.000 2.444 16 V HA 0.626 4.782 4.120 0.060 0.000 0.294 16 V C -0.326 175.654 176.094 -0.191 0.000 1.022 16 V CA -0.562 61.646 62.300 -0.153 0.000 0.850 16 V CB 1.667 33.446 31.823 -0.073 0.000 0.992 16 V HN 0.718 nan 8.190 nan 0.000 0.426 17 R N 2.782 123.092 120.500 -0.316 0.000 2.637 17 R HA 0.473 4.849 4.340 0.060 0.000 0.291 17 R C -0.618 175.592 176.300 -0.150 0.000 0.963 17 R CA -0.873 55.061 56.100 -0.277 0.000 0.901 17 R CB 1.935 31.932 30.300 -0.506 0.000 1.160 17 R HN 0.688 nan 8.270 nan 0.000 0.457 18 N N 0.606 119.281 118.700 -0.042 0.000 2.524 18 N HA 0.045 4.821 4.740 0.060 0.000 0.283 18 N C -0.155 175.394 175.510 0.065 0.000 1.142 18 N CA -0.059 52.995 53.050 0.006 0.000 0.984 18 N CB 0.879 39.382 38.487 0.025 0.000 1.155 18 N HN 0.493 nan 8.380 nan 0.000 0.467 19 N N 0.886 119.566 118.700 -0.033 0.000 2.241 19 N HA 0.232 5.008 4.740 0.060 0.000 0.238 19 N C 0.643 175.745 175.510 -0.680 0.000 1.244 19 N CA 0.553 53.531 53.050 -0.120 0.000 0.880 19 N CB 0.190 38.692 38.487 0.025 0.000 1.179 19 N HN 0.753 nan 8.380 nan 0.000 0.513 20 G N -0.116 108.191 108.800 -0.823 0.000 2.507 20 G HA2 -0.311 3.685 3.960 0.060 0.000 0.240 20 G HA3 -0.311 3.685 3.960 0.060 0.000 0.240 20 G C 0.124 174.660 174.900 -0.607 0.000 1.119 20 G CA 0.803 45.254 45.100 -1.082 0.000 0.664 20 G HN 1.085 nan 8.290 nan 0.000 0.516 21 S N -1.110 114.293 115.700 -0.494 0.000 2.636 21 S HA 0.571 5.077 4.470 0.060 0.000 0.266 21 S C -1.030 173.489 174.600 -0.134 0.000 1.147 21 S CA 0.141 58.176 58.200 -0.275 0.000 0.815 21 S CB 2.125 65.133 63.200 -0.319 0.000 1.119 21 S HN 1.034 nan 8.310 nan 0.000 0.470 22 E N 1.421 121.628 120.200 0.012 0.000 2.344 22 E HA 0.417 4.803 4.350 0.060 0.000 0.270 22 E C 0.284 176.976 176.600 0.154 0.000 1.021 22 E CA -0.500 55.957 56.400 0.096 0.000 0.887 22 E CB 0.763 30.546 29.700 0.138 0.000 0.997 22 E HN 0.881 nan 8.360 nan 0.000 0.429 23 V N 2.601 122.585 119.914 0.118 0.000 2.963 23 V HA 0.004 4.159 4.120 0.060 0.000 0.306 23 V C 1.140 177.362 176.094 0.214 0.000 1.077 23 V CA -0.037 62.341 62.300 0.130 0.000 1.124 23 V CB 0.875 32.665 31.823 -0.054 0.000 0.987 23 V HN 0.855 nan 8.190 nan 0.000 0.487 24 Q N 1.404 121.327 119.800 0.205 0.000 2.084 24 Q HA 0.042 4.418 4.340 0.060 0.000 0.202 24 Q C 1.063 177.152 176.000 0.149 0.000 0.978 24 Q CA 1.788 57.677 55.803 0.143 0.000 0.844 24 Q CB 0.136 28.922 28.738 0.080 0.000 0.898 24 Q HN 0.965 nan 8.270 nan 0.000 0.426 25 S N -2.498 113.270 115.700 0.113 0.000 2.627 25 S HA 0.303 4.809 4.470 0.060 0.000 0.268 25 S C -0.910 173.646 174.600 -0.073 0.000 1.130 25 S CA -0.765 57.499 58.200 0.107 0.000 0.819 25 S CB 0.314 63.553 63.200 0.065 0.000 1.100 25 S HN 0.175 nan 8.310 nan 0.000 0.465 26 L N 1.269 122.398 121.223 -0.158 0.000 2.693 26 L HA 0.383 4.759 4.340 0.060 0.000 0.235 26 L C 0.169 176.935 176.870 -0.173 0.000 1.127 26 L CA -0.055 54.634 54.840 -0.253 0.000 0.914 26 L CB 0.202 42.013 42.059 -0.414 0.000 1.193 26 L HN 0.553 nan 8.230 nan 0.000 0.502 27 D N 1.422 121.725 120.400 -0.162 0.000 2.325 27 D HA 0.121 4.797 4.640 0.060 0.000 0.251 27 D C -1.720 174.534 176.300 -0.077 0.000 1.196 27 D CA -1.964 51.992 54.000 -0.073 0.000 0.866 27 D CB 1.974 42.840 40.800 0.111 0.000 1.101 27 D HN -0.128 nan 8.370 nan 0.000 0.476 28 P HA -0.106 nan 4.420 nan 0.000 0.221 28 P C 0.372 177.617 177.300 -0.091 0.000 1.145 28 P CA 1.264 64.214 63.100 -0.251 0.000 0.795 28 P CB 0.067 31.494 31.700 -0.454 0.000 0.775 29 H N -1.599 117.465 119.070 -0.009 0.000 2.539 29 H HA 0.162 4.754 4.556 0.060 0.000 0.267 29 H C 0.962 176.311 175.328 0.035 0.000 0.982 29 H CA 0.117 56.170 56.048 0.010 0.000 1.146 29 H CB 0.288 30.057 29.762 0.012 0.000 1.382 29 H HN -0.040 nan 8.280 nan 0.000 0.577 30 K N 1.142 121.626 120.400 0.140 0.000 2.455 30 K HA 0.215 4.571 4.320 0.060 0.000 0.206 30 K C 0.036 176.679 176.600 0.073 0.000 1.027 30 K CA 0.038 56.383 56.287 0.096 0.000 1.113 30 K CB 0.735 33.290 32.500 0.090 0.000 0.850 30 K HN 0.393 nan 8.250 nan 0.000 0.503 31 I N -1.907 118.715 120.570 0.087 0.000 2.846 31 I HA 0.357 4.563 4.170 0.060 0.000 0.307 31 I C 0.529 176.765 176.117 0.198 0.000 1.053 31 I CA -0.672 60.681 61.300 0.089 0.000 1.050 31 I CB 1.984 39.998 38.000 0.022 0.000 1.239 31 I HN -0.016 nan 8.210 nan 0.000 0.439 32 E N 2.406 122.733 120.200 0.213 0.000 2.712 32 E HA 0.306 4.692 4.350 0.060 0.000 0.221 32 E C 0.275 177.055 176.600 0.299 0.000 0.943 32 E CA -0.337 56.297 56.400 0.391 0.000 1.259 32 E CB 0.906 30.780 29.700 0.290 0.000 1.167 32 E HN 0.832 nan 8.360 nan 0.000 0.569 33 G N 0.640 109.595 108.800 0.258 0.000 2.597 33 G HA2 0.389 4.385 3.960 0.060 0.000 0.317 33 G HA3 0.389 4.385 3.960 0.060 0.000 0.317 33 G C 0.799 175.817 174.900 0.198 0.000 1.230 33 G CA -0.470 44.855 45.100 0.374 0.000 0.996 33 G HN -0.051 nan 8.290 nan 0.000 0.490 34 V N 1.141 121.156 119.914 0.169 0.000 2.295 34 V HA -0.091 4.065 4.120 0.060 0.000 0.246 34 V C -0.145 175.959 176.094 0.017 0.000 1.049 34 V CA 2.183 64.516 62.300 0.054 0.000 1.024 34 V CB -0.869 31.004 31.823 0.083 0.000 0.648 34 V HN 0.517 nan 8.190 nan 0.000 0.447 35 P HA -0.114 nan 4.420 nan 0.000 0.216 35 P C 1.464 178.684 177.300 -0.134 0.000 1.153 35 P CA 1.237 64.246 63.100 -0.150 0.000 0.848 35 P CB 0.034 31.526 31.700 -0.345 0.000 0.787 36 E N -0.725 119.462 120.200 -0.021 0.000 2.077 36 E HA -0.101 4.285 4.350 0.060 0.000 0.193 36 E C 2.123 178.626 176.600 -0.162 0.000 0.989 36 E CA 1.410 57.764 56.400 -0.077 0.000 0.800 36 E CB -1.055 28.657 29.700 0.021 0.000 0.746 36 E HN 0.134 nan 8.360 nan 0.000 0.452 37 S N 0.759 116.372 115.700 -0.146 0.000 2.406 37 S HA -0.069 4.437 4.470 0.060 0.000 0.228 37 S C 1.553 176.009 174.600 -0.240 0.000 1.020 37 S CA 0.588 58.659 58.200 -0.215 0.000 0.965 37 S CB -0.234 62.828 63.200 -0.230 0.000 0.798 37 S HN 0.238 nan 8.310 nan 0.000 0.488 38 N N 1.604 120.169 118.700 -0.225 0.000 2.069 38 N HA -0.082 4.694 4.740 0.060 0.000 0.191 38 N C 1.700 176.938 175.510 -0.453 0.000 1.031 38 N CA 1.139 54.032 53.050 -0.261 0.000 0.852 38 N CB -0.687 37.692 38.487 -0.180 0.000 1.018 38 N HN 0.231 nan 8.380 nan 0.000 0.423 39 V N 0.110 119.662 119.914 -0.602 0.000 2.379 39 V HA -0.103 4.053 4.120 0.060 0.000 0.245 39 V C 2.432 178.306 176.094 -0.367 0.000 1.044 39 V CA 1.433 63.308 62.300 -0.707 0.000 1.036 39 V CB -0.691 30.709 31.823 -0.705 0.000 0.664 39 V HN 0.293 nan 8.190 nan 0.000 0.453 40 S N -0.406 115.146 115.700 -0.246 0.000 2.400 40 S HA -0.215 4.291 4.470 0.060 0.000 0.232 40 S C 2.166 176.729 174.600 -0.063 0.000 1.025 40 S CA 1.510 59.668 58.200 -0.070 0.000 0.993 40 S CB -0.269 62.885 63.200 -0.077 0.000 0.808 40 S HN 0.532 nan 8.310 nan 0.000 0.478 41 R N 0.467 120.859 120.500 -0.180 0.000 2.120 41 R HA -0.047 4.329 4.340 0.060 0.000 0.234 41 R C 1.524 177.782 176.300 -0.070 0.000 1.123 41 R CA 1.473 57.452 56.100 -0.200 0.000 0.975 41 R CB -0.298 29.652 30.300 -0.583 0.000 0.866 41 R HN 0.419 nan 8.270 nan 0.000 0.446 42 D N 0.199 120.544 120.400 -0.093 0.000 2.234 42 D HA -0.034 4.642 4.640 0.060 0.000 0.205 42 D C 1.821 178.108 176.300 -0.021 0.000 0.962 42 D CA 0.893 54.907 54.000 0.024 0.000 0.855 42 D CB 0.231 41.004 40.800 -0.045 0.000 0.951 42 D HN 0.210 nan 8.370 nan 0.000 0.500 43 L N -1.393 119.732 121.223 -0.164 0.000 2.286 43 L HA 0.160 4.536 4.340 0.060 0.000 0.203 43 L C 0.136 176.660 176.870 -0.575 0.000 1.068 43 L CA 0.331 54.922 54.840 -0.414 0.000 0.811 43 L CB 0.196 41.862 42.059 -0.655 0.000 0.989 43 L HN -0.166 nan 8.230 nan 0.000 0.467 44 F N 0.045 120.013 119.950 0.031 0.000 2.467 44 F HA 0.394 4.957 4.527 0.059 0.000 0.336 44 F C 0.098 175.935 175.800 0.062 0.000 1.123 44 F CA -0.672 57.361 58.000 0.055 0.000 0.964 44 F CB 1.642 40.684 39.000 0.070 0.000 1.136 44 F HN -0.169 nan 8.300 nan 0.000 0.447 45 E N 2.081 122.419 120.200 0.231 0.000 2.176 45 E HA 0.596 4.982 4.350 0.060 0.000 0.267 45 E C -0.138 176.637 176.600 0.291 0.000 0.893 45 E CA -0.567 55.988 56.400 0.258 0.000 0.761 45 E CB 1.538 31.416 29.700 0.296 0.000 1.133 45 E HN 0.811 nan 8.360 nan 0.000 0.409 46 G N 2.920 111.904 108.800 0.308 0.000 2.543 46 G HA2 0.147 4.143 3.960 0.060 0.000 0.267 46 G HA3 0.147 4.143 3.960 0.060 0.000 0.267 46 G C 0.858 175.902 174.900 0.240 0.000 1.406 46 G CA -0.495 44.845 45.100 0.400 0.000 1.048 46 G HN 0.597 nan 8.290 nan 0.000 0.548 47 L N -1.327 119.892 121.223 -0.006 0.000 2.017 47 L HA 0.049 4.425 4.340 0.060 0.000 0.208 47 L C 0.582 177.372 176.870 -0.132 0.000 1.073 47 L CA 0.783 55.433 54.840 -0.317 0.000 0.745 47 L CB -0.455 41.175 42.059 -0.715 0.000 0.894 47 L HN 0.109 nan 8.230 nan 0.000 0.432 48 L N -1.375 119.792 121.223 -0.095 0.000 2.301 48 L HA 0.564 4.940 4.340 0.060 0.000 0.264 48 L C -0.326 176.614 176.870 0.117 0.000 1.016 48 L CA -0.512 54.322 54.840 -0.009 0.000 0.821 48 L CB 2.005 44.000 42.059 -0.107 0.000 1.346 48 L HN -0.040 nan 8.230 nan 0.000 0.429 49 I N -3.300 117.366 120.570 0.161 0.000 3.174 49 I HA 0.678 4.884 4.170 0.060 0.000 0.313 49 I C -0.563 175.652 176.117 0.164 0.000 1.155 49 I CA -0.715 60.685 61.300 0.166 0.000 0.977 49 I CB 2.264 40.248 38.000 -0.027 0.000 1.248 49 I HN 0.329 nan 8.210 nan 0.000 0.453 50 S N 1.914 117.751 115.700 0.228 0.000 2.565 50 S HA 0.243 4.749 4.470 0.060 0.000 0.274 50 S C -0.480 174.183 174.600 0.105 0.000 1.309 50 S CA -0.612 57.721 58.200 0.222 0.000 1.043 50 S CB 0.767 64.151 63.200 0.306 0.000 0.939 50 S HN 0.803 nan 8.310 nan 0.000 0.504 51 D N 0.709 121.188 120.400 0.130 0.000 2.440 51 D HA 0.042 4.718 4.640 0.060 0.000 0.269 51 D C 1.637 177.990 176.300 0.089 0.000 1.249 51 D CA -0.579 53.479 54.000 0.098 0.000 1.055 51 D CB -0.368 40.536 40.800 0.174 0.000 1.104 51 D HN 0.276 nan 8.370 nan 0.000 0.561 52 V N -3.088 116.878 119.914 0.086 0.000 2.867 52 V HA -0.086 4.070 4.120 0.060 0.000 0.260 52 V C 1.290 177.390 176.094 0.010 0.000 1.099 52 V CA 1.466 63.813 62.300 0.079 0.000 1.122 52 V CB -1.152 30.721 31.823 0.085 0.000 0.708 52 V HN 0.524 nan 8.190 nan 0.000 0.490 53 E N 0.447 120.612 120.200 -0.058 0.000 2.498 53 E HA 0.400 4.786 4.350 0.060 0.000 0.203 53 E C 1.609 178.024 176.600 -0.308 0.000 1.013 53 E CA 0.462 56.748 56.400 -0.189 0.000 0.927 53 E CB 0.718 30.295 29.700 -0.204 0.000 1.012 53 E HN 0.760 nan 8.360 nan 0.000 0.482 54 G N 1.778 110.479 108.800 -0.165 0.000 2.176 54 G HA2 -0.201 3.795 3.960 0.060 0.000 0.232 54 G HA3 -0.201 3.795 3.960 0.060 0.000 0.232 54 G C 0.062 174.945 174.900 -0.028 0.000 0.986 54 G CA -0.310 44.745 45.100 -0.074 0.000 0.643 54 G HN 0.333 nan 8.290 nan 0.000 0.522 55 H N 1.270 120.434 119.070 0.155 0.000 2.652 55 H HA 0.353 4.930 4.556 0.036 0.000 0.349 55 H C -2.377 173.084 175.328 0.223 0.000 1.099 55 H CA -1.569 54.592 56.048 0.188 0.000 1.417 55 H CB 0.565 30.436 29.762 0.181 0.000 1.457 55 H HN 0.113 nan 8.280 nan 0.000 0.568 56 P HA 0.043 nan 4.420 nan 0.000 0.264 56 P C -0.433 177.120 177.300 0.421 0.000 1.193 56 P CA 0.512 63.835 63.100 0.373 0.000 0.763 56 P CB 0.723 32.695 31.700 0.454 0.000 0.810 57 S N 3.600 119.523 115.700 0.371 0.000 2.638 57 S HA 0.568 5.074 4.470 0.060 0.000 0.274 57 S C -2.833 172.033 174.600 0.442 0.000 1.157 57 S CA -1.483 56.962 58.200 0.409 0.000 0.826 57 S CB 1.264 64.635 63.200 0.284 0.000 1.139 57 S HN 0.192 nan 8.310 nan 0.000 0.474 58 P HA 0.236 nan 4.420 nan 0.000 0.264 58 P C -0.006 177.497 177.300 0.339 0.000 1.193 58 P CA 0.329 63.717 63.100 0.480 0.000 0.763 58 P CB 0.409 32.310 31.700 0.334 0.000 0.810 59 G N 1.471 110.431 108.800 0.266 0.000 3.110 59 G HA2 0.103 4.099 3.960 0.060 0.000 0.207 59 G HA3 0.103 4.099 3.960 0.060 0.000 0.207 59 G C 1.019 176.036 174.900 0.195 0.000 1.841 59 G CA -0.219 45.064 45.100 0.304 0.000 0.751 59 G HN 0.264 nan 8.290 nan 0.000 0.771 60 V N 1.915 121.916 119.914 0.145 0.000 2.515 60 V HA 0.167 4.323 4.120 0.060 0.000 0.250 60 V C 1.843 177.891 176.094 -0.077 0.000 1.058 60 V CA 1.369 63.675 62.300 0.009 0.000 1.064 60 V CB -0.742 31.153 31.823 0.120 0.000 0.675 60 V HN 0.593 nan 8.190 nan 0.000 0.461 61 A N 0.902 123.720 122.820 -0.003 0.000 2.354 61 A HA 0.277 4.633 4.320 0.060 0.000 0.281 61 A C 1.266 179.002 177.584 0.254 0.000 1.174 61 A CA -0.118 52.012 52.037 0.155 0.000 0.828 61 A CB 0.113 19.292 19.000 0.299 0.000 1.099 61 A HN 0.645 nan 8.150 nan 0.000 0.516 62 E N 2.838 123.123 120.200 0.142 0.000 2.230 62 E HA 0.020 4.406 4.350 0.060 0.000 0.192 62 E C 0.230 176.900 176.600 0.117 0.000 0.987 62 E CA 0.582 57.021 56.400 0.066 0.000 0.841 62 E CB -0.012 29.635 29.700 -0.089 0.000 0.783 62 E HN 0.625 nan 8.360 nan 0.000 0.481 63 K N 0.057 120.598 120.400 0.235 0.000 2.575 63 K HA 0.406 4.762 4.320 0.060 0.000 0.279 63 K C -1.808 175.028 176.600 0.392 0.000 0.969 63 K CA -0.850 55.453 56.287 0.028 0.000 0.868 63 K CB 1.185 33.618 32.500 -0.111 0.000 1.457 63 K HN 0.178 nan 8.250 nan 0.000 0.426 64 W N 0.005 121.392 121.300 0.145 0.000 3.137 64 W HA 0.691 5.382 4.660 0.052 0.000 0.324 64 W C -1.316 175.172 176.519 -0.051 0.000 1.253 64 W CA -0.625 56.722 57.345 0.003 0.000 1.183 64 W CB 1.057 30.462 29.460 -0.092 0.000 1.424 64 W HN 0.585 nan 8.180 nan 0.000 0.566 65 E N 1.143 121.375 120.200 0.054 0.000 2.416 65 E HA 0.493 4.879 4.350 0.060 0.000 0.273 65 E C -1.224 175.211 176.600 -0.274 0.000 0.935 65 E CA -1.150 55.196 56.400 -0.090 0.000 0.784 65 E CB 2.107 31.749 29.700 -0.097 0.000 1.301 65 E HN 0.522 nan 8.360 nan 0.000 0.454 66 N N -0.532 117.880 118.700 -0.480 0.000 2.262 66 N HA 0.568 5.344 4.740 0.060 0.000 0.295 66 N C -1.480 173.662 175.510 -0.612 0.000 1.161 66 N CA -1.072 51.450 53.050 -0.880 0.000 0.767 66 N CB 1.576 39.023 38.487 -1.734 0.000 1.499 66 N HN 0.158 nan 8.380 nan 0.000 0.476 67 K N 1.114 121.178 120.400 -0.561 0.000 2.425 67 K HA 0.325 4.681 4.320 0.060 0.000 0.259 67 K C -0.975 175.382 176.600 -0.405 0.000 0.978 67 K CA -0.320 55.727 56.287 -0.400 0.000 0.883 67 K CB -0.027 32.315 32.500 -0.264 0.000 1.110 67 K HN 0.652 nan 8.250 nan 0.000 0.436 68 D N 4.536 124.649 120.400 -0.479 0.000 2.911 68 D HA -0.261 4.415 4.640 0.060 0.000 0.227 68 D C -0.492 175.608 176.300 -0.334 0.000 1.164 68 D CA 1.367 55.105 54.000 -0.436 0.000 0.782 68 D CB -1.503 39.181 40.800 -0.194 0.000 1.094 68 D HN 0.840 nan 8.370 nan 0.000 0.425 69 F N -2.337 117.494 119.950 -0.199 0.000 3.069 69 F HA -0.342 4.221 4.527 0.059 0.000 0.285 69 F C 1.615 177.510 175.800 0.160 0.000 0.827 69 F CA 1.481 59.469 58.000 -0.019 0.000 1.108 69 F CB -1.767 37.361 39.000 0.214 0.000 1.252 69 F HN 0.179 nan 8.300 nan 0.000 0.483 70 K N -0.863 119.565 120.400 0.047 0.000 2.462 70 K HA 0.359 4.715 4.320 0.060 0.000 0.201 70 K C 0.133 176.765 176.600 0.053 0.000 1.268 70 K CA 0.505 56.851 56.287 0.098 0.000 0.933 70 K CB 1.253 33.770 32.500 0.028 0.000 1.162 70 K HN 0.028 nan 8.250 nan 0.000 0.527 71 V N 1.939 121.770 119.914 -0.138 0.000 2.350 71 V HA 0.267 4.423 4.120 0.060 0.000 0.285 71 V C -1.489 174.457 176.094 -0.247 0.000 1.014 71 V CA -0.720 61.520 62.300 -0.100 0.000 0.831 71 V CB 0.678 32.434 31.823 -0.111 0.000 1.000 71 V HN 0.167 nan 8.190 nan 0.000 0.433 72 W N 2.574 123.814 121.300 -0.101 0.000 2.429 72 W HA 0.628 5.323 4.660 0.058 0.000 0.314 72 W C 0.305 176.619 176.519 -0.343 0.000 1.062 72 W CA -0.412 56.835 57.345 -0.163 0.000 1.211 72 W CB 1.775 31.291 29.460 0.093 0.000 1.305 72 W HN 0.365 nan 8.180 nan 0.000 0.476 73 T N 4.478 118.828 114.554 -0.339 0.000 2.772 73 T HA 0.473 4.859 4.350 0.060 0.000 0.288 73 T C -1.046 173.306 174.700 -0.581 0.000 0.994 73 T CA -0.496 61.382 62.100 -0.370 0.000 0.951 73 T CB 0.195 68.910 68.868 -0.255 0.000 0.933 73 T HN -0.012 nan 8.240 nan 0.000 0.447 74 F N 2.924 122.802 119.950 -0.121 0.000 2.411 74 F HA 0.318 4.879 4.527 0.058 0.000 0.352 74 F C 0.979 176.645 175.800 -0.223 0.000 1.123 74 F CA -1.034 56.940 58.000 -0.045 0.000 1.044 74 F CB 1.009 40.036 39.000 0.045 0.000 1.135 74 F HN 0.500 nan 8.300 nan 0.000 0.461 75 H N 5.595 124.829 119.070 0.273 0.000 2.761 75 H HA 0.292 4.883 4.556 0.059 0.000 0.284 75 H C -0.156 175.248 175.328 0.127 0.000 1.105 75 H CA -0.296 55.845 56.048 0.155 0.000 1.352 75 H CB 0.618 30.427 29.762 0.077 0.000 1.423 75 H HN 0.463 nan 8.280 nan 0.000 0.464 76 L N 4.031 125.356 121.223 0.170 0.000 2.349 76 L HA 0.250 4.626 4.340 0.060 0.000 0.275 76 L C 1.227 178.101 176.870 0.008 0.000 1.115 76 L CA -0.689 54.199 54.840 0.081 0.000 0.820 76 L CB 0.666 42.781 42.059 0.092 0.000 1.135 76 L HN 0.482 nan 8.230 nan 0.000 0.445 77 R N 2.365 122.791 120.500 -0.124 0.000 2.570 77 R HA 0.029 4.405 4.340 0.060 0.000 0.277 77 R C 0.254 176.428 176.300 -0.210 0.000 1.039 77 R CA -0.281 55.680 56.100 -0.231 0.000 1.065 77 R CB 0.671 30.699 30.300 -0.454 0.000 0.964 77 R HN 0.664 nan 8.270 nan 0.000 0.428 78 E N 1.702 121.735 120.200 -0.279 0.000 2.204 78 E HA -0.188 4.198 4.350 0.060 0.000 0.195 78 E C 0.675 177.197 176.600 -0.130 0.000 0.990 78 E CA 1.399 57.584 56.400 -0.357 0.000 0.821 78 E CB -0.016 29.478 29.700 -0.344 0.000 0.750 78 E HN 0.761 nan 8.360 nan 0.000 0.477 79 N N 0.709 119.350 118.700 -0.097 0.000 2.268 79 N HA 0.052 4.828 4.740 0.060 0.000 0.204 79 N C -0.199 175.332 175.510 0.036 0.000 1.124 79 N CA 0.008 53.054 53.050 -0.006 0.000 0.838 79 N CB 0.146 38.641 38.487 0.013 0.000 0.994 79 N HN -0.101 nan 8.380 nan 0.000 0.489 80 A N 0.824 123.636 122.820 -0.014 0.000 2.491 80 A HA 0.355 4.711 4.320 0.060 0.000 0.261 80 A C 0.036 177.662 177.584 0.069 0.000 1.101 80 A CA 0.000 52.058 52.037 0.035 0.000 0.772 80 A CB 0.178 19.156 19.000 -0.038 0.000 1.043 80 A HN 0.358 nan 8.150 nan 0.000 0.501 81 K N 1.477 121.932 120.400 0.092 0.000 2.443 81 K HA 0.417 4.773 4.320 0.060 0.000 0.251 81 K C -1.213 175.419 176.600 0.053 0.000 0.972 81 K CA -0.526 55.818 56.287 0.095 0.000 0.833 81 K CB 1.629 34.220 32.500 0.151 0.000 1.317 81 K HN 0.759 nan 8.250 nan 0.000 0.441 82 W N 0.413 121.800 121.300 0.146 0.000 2.089 82 W HA 0.022 4.720 4.660 0.063 0.000 0.362 82 W C 1.685 178.269 176.519 0.108 0.000 1.362 82 W CA -0.047 57.376 57.345 0.130 0.000 1.460 82 W CB 0.555 30.082 29.460 0.111 0.000 1.204 82 W HN 0.711 nan 8.180 nan 0.000 0.657 83 S N -0.529 115.395 115.700 0.375 0.000 2.507 83 S HA -0.206 4.299 4.470 0.060 0.000 0.235 83 S C 0.881 175.590 174.600 0.183 0.000 0.988 83 S CA 1.293 59.623 58.200 0.216 0.000 0.944 83 S CB -0.501 62.799 63.200 0.165 0.000 0.762 83 S HN 0.600 nan 8.310 nan 0.000 0.526 84 D N 0.113 120.640 120.400 0.213 0.000 2.328 84 D HA 0.283 4.959 4.640 0.060 0.000 0.221 84 D C 1.379 177.767 176.300 0.147 0.000 1.072 84 D CA 0.455 54.544 54.000 0.147 0.000 0.850 84 D CB -0.529 40.339 40.800 0.113 0.000 0.922 84 D HN 0.489 nan 8.370 nan 0.000 0.516 85 G N 0.221 109.129 108.800 0.179 0.000 2.199 85 G HA2 -0.280 3.716 3.960 0.060 0.000 0.254 85 G HA3 -0.280 3.716 3.960 0.060 0.000 0.254 85 G C 0.530 175.537 174.900 0.179 0.000 0.982 85 G CA 0.517 45.711 45.100 0.156 0.000 0.632 85 G HN 0.809 nan 8.290 nan 0.000 0.529 86 T N -0.229 114.462 114.554 0.229 0.000 2.904 86 T HA 0.611 4.997 4.350 0.060 0.000 0.290 86 T C -2.389 172.513 174.700 0.336 0.000 1.018 86 T CA -1.466 60.779 62.100 0.242 0.000 1.075 86 T CB 2.167 71.152 68.868 0.195 0.000 0.986 86 T HN 0.072 nan 8.240 nan 0.000 0.523 87 P HA 0.245 nan 4.420 nan 0.000 0.271 87 P C -0.610 176.873 177.300 0.305 0.000 1.216 87 P CA -0.520 62.730 63.100 0.250 0.000 0.776 87 P CB 0.437 32.267 31.700 0.216 0.000 0.881 88 V N 3.757 123.749 119.914 0.129 0.000 2.455 88 V HA 0.300 4.456 4.120 0.060 0.000 0.273 88 V C 0.920 177.117 176.094 0.173 0.000 1.045 88 V CA 0.294 62.614 62.300 0.033 0.000 0.976 88 V CB 0.444 32.139 31.823 -0.214 0.000 0.993 88 V HN 0.730 nan 8.190 nan 0.000 0.475 89 T N 1.982 116.668 114.554 0.220 0.000 2.883 89 T HA 0.680 5.066 4.350 0.060 0.000 0.284 89 T C 1.087 175.870 174.700 0.140 0.000 1.041 89 T CA -0.074 62.111 62.100 0.141 0.000 1.007 89 T CB 1.950 70.902 68.868 0.140 0.000 1.220 89 T HN 0.562 nan 8.240 nan 0.000 0.552 90 A N -0.174 122.629 122.820 -0.027 0.000 2.015 90 A HA -0.054 4.302 4.320 0.060 0.000 0.219 90 A C 2.112 179.679 177.584 -0.029 0.000 1.163 90 A CA 1.153 53.176 52.037 -0.023 0.000 0.646 90 A CB -1.293 17.690 19.000 -0.029 0.000 0.806 90 A HN 0.941 nan 8.150 nan 0.000 0.448 91 H N 0.460 119.616 119.070 0.144 0.000 2.387 91 H HA -0.115 4.477 4.556 0.061 0.000 0.299 91 H C 1.361 176.766 175.328 0.128 0.000 1.090 91 H CA 1.524 57.651 56.048 0.130 0.000 1.332 91 H CB -0.285 29.527 29.762 0.083 0.000 1.386 91 H HN 0.483 nan 8.280 nan 0.000 0.516 92 D N 0.429 120.953 120.400 0.207 0.000 2.117 92 D HA -0.124 4.552 4.640 0.060 0.000 0.197 92 D C 2.089 178.369 176.300 -0.035 0.000 0.987 92 D CA 0.836 54.915 54.000 0.131 0.000 0.829 92 D CB -0.450 40.455 40.800 0.175 0.000 0.961 92 D HN 0.274 nan 8.370 nan 0.000 0.460 93 F N 0.760 120.577 119.950 -0.221 0.000 2.186 93 F HA -0.133 4.429 4.527 0.059 0.000 0.299 93 F C 2.541 178.088 175.800 -0.423 0.000 1.090 93 F CA 0.357 57.969 58.000 -0.647 0.000 1.307 93 F CB -0.631 37.336 39.000 -1.722 0.000 1.019 93 F HN -0.187 nan 8.300 nan 0.000 0.489 94 V N -0.464 119.505 119.914 0.091 0.000 2.255 94 V HA -0.357 3.799 4.120 0.060 0.000 0.247 94 V C 2.112 178.362 176.094 0.260 0.000 1.051 94 V CA 2.238 64.718 62.300 0.301 0.000 1.018 94 V CB -0.900 31.119 31.823 0.326 0.000 0.641 94 V HN 0.429 nan 8.190 nan 0.000 0.445 95 Y N 1.380 121.756 120.300 0.128 0.000 2.128 95 Y HA -0.261 4.325 4.550 0.059 0.000 0.284 95 Y C 2.722 178.705 175.900 0.138 0.000 1.154 95 Y CA 2.023 60.184 58.100 0.102 0.000 1.149 95 Y CB -0.494 37.994 38.460 0.048 0.000 0.976 95 Y HN 0.229 nan 8.280 nan 0.000 0.505 96 S N -0.349 115.432 115.700 0.135 0.000 2.356 96 S HA -0.209 4.297 4.470 0.060 0.000 0.223 96 S C 1.534 176.308 174.600 0.290 0.000 1.032 96 S CA 1.501 59.807 58.200 0.176 0.000 1.005 96 S CB -0.732 62.611 63.200 0.238 0.000 0.867 96 S HN 0.651 nan 8.310 nan 0.000 0.449 97 W N 2.192 123.526 121.300 0.056 0.000 2.402 97 W HA 0.049 4.744 4.660 0.057 0.000 0.286 97 W C 2.448 178.944 176.519 -0.038 0.000 1.221 97 W CA -0.009 57.377 57.345 0.067 0.000 1.257 97 W CB -1.074 28.528 29.460 0.237 0.000 1.120 97 W HN 0.414 nan 8.180 nan 0.000 0.551 98 Q N -0.215 119.680 119.800 0.159 0.000 2.079 98 Q HA -0.178 4.198 4.340 0.060 0.000 0.200 98 Q C 2.306 178.225 176.000 -0.135 0.000 0.974 98 Q CA 1.613 57.429 55.803 0.023 0.000 0.840 98 Q CB -0.392 28.353 28.738 0.012 0.000 0.898 98 Q HN 0.264 nan 8.270 nan 0.000 0.430 99 R N 0.574 120.897 120.500 -0.296 0.000 2.081 99 R HA -0.166 4.210 4.340 0.060 0.000 0.235 99 R C 2.200 178.223 176.300 -0.461 0.000 1.131 99 R CA 0.948 56.820 56.100 -0.381 0.000 0.960 99 R CB -0.237 29.778 30.300 -0.476 0.000 0.856 99 R HN 0.222 nan 8.270 nan 0.000 0.436 100 L N 0.781 121.594 121.223 -0.683 0.000 2.042 100 L HA -0.081 4.294 4.340 0.060 0.000 0.210 100 L C 2.237 178.943 176.870 -0.274 0.000 1.076 100 L CA 2.264 56.729 54.840 -0.626 0.000 0.749 100 L CB -0.666 41.093 42.059 -0.499 0.000 0.893 100 L HN 0.265 nan 8.230 nan 0.000 0.432 101 A N -1.395 121.327 122.820 -0.165 0.000 2.014 101 A HA -0.134 4.222 4.320 0.060 0.000 0.218 101 A C 1.043 178.578 177.584 -0.080 0.000 1.163 101 A CA 0.774 52.756 52.037 -0.092 0.000 0.652 101 A CB -0.794 18.188 19.000 -0.029 0.000 0.808 101 A HN 0.523 nan 8.150 nan 0.000 0.449 102 D N 0.064 120.408 120.400 -0.094 0.000 2.434 102 D HA 0.119 4.795 4.640 0.060 0.000 0.252 102 D C -1.530 174.734 176.300 -0.060 0.000 1.185 102 D CA -1.894 52.066 54.000 -0.067 0.000 0.886 102 D CB 1.086 41.841 40.800 -0.075 0.000 1.148 102 D HN 0.073 nan 8.370 nan 0.000 0.483 103 P HA -0.109 nan 4.420 nan 0.000 0.220 103 P C 0.844 178.128 177.300 -0.027 0.000 1.148 103 P CA 0.662 63.741 63.100 -0.034 0.000 0.803 103 P CB 0.297 31.983 31.700 -0.024 0.000 0.782 104 N N -0.767 117.920 118.700 -0.021 0.000 2.289 104 N HA -0.078 4.698 4.740 0.060 0.000 0.184 104 N C 1.448 176.954 175.510 -0.007 0.000 1.016 104 N CA 1.329 54.373 53.050 -0.010 0.000 0.872 104 N CB -0.940 37.545 38.487 -0.003 0.000 0.973 104 N HN 0.199 nan 8.380 nan 0.000 0.433 105 T N 0.554 115.095 114.554 -0.022 0.000 2.951 105 T HA 0.116 4.502 4.350 0.060 0.000 0.268 105 T C 1.048 175.743 174.700 -0.009 0.000 1.073 105 T CA 0.793 62.887 62.100 -0.010 0.000 1.134 105 T CB -0.202 68.636 68.868 -0.050 0.000 0.884 105 T HN 0.385 nan 8.240 nan 0.000 0.479 106 A N 1.746 124.548 122.820 -0.030 0.000 2.687 106 A HA -0.152 4.204 4.320 0.060 0.000 0.299 106 A C 0.923 178.476 177.584 -0.053 0.000 1.497 106 A CA 0.660 52.671 52.037 -0.042 0.000 0.751 106 A CB -2.243 16.736 19.000 -0.035 0.000 1.048 106 A HN 0.518 nan 8.150 nan 0.000 0.464 107 S N 0.336 116.009 115.700 -0.045 0.000 2.549 107 S HA 0.458 4.964 4.470 0.060 0.000 0.279 107 S C -0.098 174.468 174.600 -0.057 0.000 1.321 107 S CA -0.633 57.557 58.200 -0.018 0.000 1.054 107 S CB 0.655 63.856 63.200 0.001 0.000 0.899 107 S HN 0.444 nan 8.310 nan 0.000 0.497 108 P HA -0.058 nan 4.420 nan 0.000 0.226 108 P C 0.122 177.358 177.300 -0.106 0.000 1.153 108 P CA 1.132 64.138 63.100 -0.158 0.000 0.777 108 P CB -0.069 31.543 31.700 -0.148 0.000 0.794 109 Y N -0.784 119.508 120.300 -0.013 0.000 2.658 109 Y HA 0.427 5.013 4.550 0.061 0.000 0.276 109 Y C 2.268 178.118 175.900 -0.084 0.000 1.167 109 Y CA -0.209 57.885 58.100 -0.011 0.000 1.230 109 Y CB -0.250 38.216 38.460 0.010 0.000 1.144 109 Y HN -0.066 nan 8.280 nan 0.000 0.529 110 A N -0.553 122.262 122.820 -0.008 0.000 1.917 110 A HA -0.223 4.133 4.320 0.060 0.000 0.219 110 A C 2.305 179.809 177.584 -0.134 0.000 1.182 110 A CA 2.293 54.285 52.037 -0.075 0.000 0.633 110 A CB -0.724 18.225 19.000 -0.084 0.000 0.819 110 A HN 0.342 nan 8.150 nan 0.000 0.448 111 S N -1.910 113.667 115.700 -0.204 0.000 2.547 111 S HA -0.091 4.415 4.470 0.060 0.000 0.235 111 S C 1.478 175.544 174.600 -0.890 0.000 0.980 111 S CA 0.777 58.727 58.200 -0.417 0.000 0.941 111 S CB -0.516 62.479 63.200 -0.342 0.000 0.763 111 S HN 0.640 nan 8.310 nan 0.000 0.532 112 Y N 2.095 121.971 120.300 -0.707 0.000 2.274 112 Y HA -0.037 4.548 4.550 0.058 0.000 0.290 112 Y C 1.661 177.309 175.900 -0.419 0.000 1.145 112 Y CA 1.028 58.773 58.100 -0.592 0.000 1.203 112 Y CB -0.273 38.086 38.460 -0.169 0.000 0.984 112 Y HN 0.224 nan 8.280 nan 0.000 0.533 113 L N -0.642 120.423 121.223 -0.262 0.000 2.291 113 L HA -0.192 4.184 4.340 0.060 0.000 0.214 113 L C 2.160 178.891 176.870 -0.232 0.000 1.120 113 L CA 0.972 55.680 54.840 -0.219 0.000 0.799 113 L CB -0.440 41.539 42.059 -0.134 0.000 0.925 113 L HN 0.259 nan 8.230 nan 0.000 0.446 114 Q N -0.980 118.642 119.800 -0.297 0.000 2.096 114 Q HA -0.150 4.226 4.340 0.060 0.000 0.197 114 Q C 2.108 177.872 176.000 -0.394 0.000 0.964 114 Q CA 1.203 56.838 55.803 -0.281 0.000 0.838 114 Q CB -0.114 28.530 28.738 -0.157 0.000 0.906 114 Q HN 0.417 nan 8.270 nan 0.000 0.444 115 Y N 0.123 120.231 120.300 -0.321 0.000 2.207 115 Y HA -0.088 4.497 4.550 0.059 0.000 0.287 115 Y C 2.395 178.092 175.900 -0.338 0.000 1.156 115 Y CA 1.138 59.064 58.100 -0.290 0.000 1.182 115 Y CB -1.089 37.251 38.460 -0.200 0.000 0.979 115 Y HN 0.149 nan 8.280 nan 0.000 0.521 116 G N -2.501 106.184 108.800 -0.191 0.000 2.777 116 G HA2 -0.050 3.946 3.960 0.060 0.000 0.211 116 G HA3 -0.050 3.946 3.960 0.060 0.000 0.211 116 G C -0.285 174.602 174.900 -0.022 0.000 1.149 116 G CA 0.386 45.490 45.100 0.007 0.000 0.785 116 G HN 0.649 nan 8.290 nan 0.000 0.536 117 H N -1.670 117.393 119.070 -0.012 0.000 2.839 117 H HA -0.130 4.461 4.556 0.059 0.000 0.298 117 H C -0.008 175.291 175.328 -0.048 0.000 1.224 117 H CA -0.069 55.966 56.048 -0.022 0.000 1.144 117 H CB -2.117 27.631 29.762 -0.024 0.000 1.372 117 H HN 0.296 nan 8.280 nan 0.000 0.408 118 I N 0.905 121.477 120.570 0.003 0.000 2.752 118 I HA 0.105 4.311 4.170 0.060 0.000 0.289 118 I C 1.308 177.456 176.117 0.052 0.000 1.197 118 I CA 0.985 62.308 61.300 0.038 0.000 1.432 118 I CB 0.282 38.354 38.000 0.120 0.000 1.359 118 I HN 0.486 nan 8.210 nan 0.000 0.571 119 A N 5.910 128.760 122.820 0.051 0.000 2.561 119 A HA 0.084 4.440 4.320 0.060 0.000 0.234 119 A C 1.154 178.768 177.584 0.050 0.000 1.055 119 A CA 0.117 52.183 52.037 0.048 0.000 0.756 119 A CB -0.298 18.724 19.000 0.037 0.000 0.986 119 A HN 0.905 nan 8.150 nan 0.000 0.505 120 N N -0.607 118.119 118.700 0.043 0.000 2.863 120 N HA -0.229 4.547 4.740 0.060 0.000 0.245 120 N C 0.558 176.087 175.510 0.031 0.000 1.001 120 N CA 1.244 54.316 53.050 0.037 0.000 0.901 120 N CB -1.435 37.074 38.487 0.037 0.000 1.124 120 N HN 0.809 nan 8.380 nan 0.000 0.582 121 I N 1.415 122.002 120.570 0.028 0.000 2.286 121 I HA -0.162 4.044 4.170 0.060 0.000 0.248 121 I C 1.671 177.789 176.117 0.001 0.000 1.115 121 I CA 1.756 63.061 61.300 0.009 0.000 1.392 121 I CB -0.059 37.932 38.000 -0.015 0.000 1.065 121 I HN 0.029 nan 8.210 nan 0.000 0.418 122 D N 0.802 121.209 120.400 0.012 0.000 2.092 122 D HA -0.190 4.486 4.640 0.060 0.000 0.193 122 D C 1.832 178.138 176.300 0.010 0.000 0.994 122 D CA 1.593 55.600 54.000 0.012 0.000 0.828 122 D CB -0.444 40.373 40.800 0.028 0.000 0.963 122 D HN 0.374 nan 8.370 nan 0.000 0.450 123 D N -0.023 120.386 120.400 0.015 0.000 2.178 123 D HA -0.073 4.603 4.640 0.060 0.000 0.201 123 D C 2.262 178.567 176.300 0.008 0.000 0.980 123 D CA 0.333 54.341 54.000 0.013 0.000 0.842 123 D CB -0.171 40.639 40.800 0.016 0.000 0.948 123 D HN 0.288 nan 8.370 nan 0.000 0.472 124 I N 0.520 121.095 120.570 0.008 0.000 2.202 124 I HA -0.204 4.002 4.170 0.060 0.000 0.242 124 I C 2.393 178.506 176.117 -0.007 0.000 1.091 124 I CA 0.667 61.968 61.300 0.003 0.000 1.368 124 I CB -0.102 37.902 38.000 0.006 0.000 1.058 124 I HN -0.070 nan 8.210 nan 0.000 0.410 125 I N 0.909 121.471 120.570 -0.013 0.000 2.264 125 I HA -0.296 3.910 4.170 0.060 0.000 0.248 125 I C 2.433 178.542 176.117 -0.012 0.000 1.111 125 I CA 1.410 62.698 61.300 -0.020 0.000 1.382 125 I CB -0.375 37.608 38.000 -0.028 0.000 1.060 125 I HN 0.199 nan 8.210 nan 0.000 0.418 126 A N 0.217 123.034 122.820 -0.005 0.000 2.235 126 A HA 0.257 4.613 4.320 0.060 0.000 0.208 126 A C 1.840 179.423 177.584 -0.000 0.000 1.172 126 A CA 0.769 52.806 52.037 -0.001 0.000 0.786 126 A CB -0.745 18.257 19.000 0.003 0.000 0.804 126 A HN 0.601 nan 8.150 nan 0.000 0.479 127 G N -0.415 108.384 108.800 -0.001 0.000 2.155 127 G HA2 -0.320 3.676 3.960 0.060 0.000 0.257 127 G HA3 -0.320 3.676 3.960 0.060 0.000 0.257 127 G C 0.898 175.800 174.900 0.004 0.000 0.983 127 G CA 0.917 46.017 45.100 0.000 0.000 0.676 127 G HN 0.580 nan 8.290 nan 0.000 0.528 128 K N -0.513 119.890 120.400 0.006 0.000 2.186 128 K HA 0.116 4.472 4.320 0.060 0.000 0.202 128 K C 1.103 177.709 176.600 0.010 0.000 1.052 128 K CA 0.851 57.143 56.287 0.008 0.000 0.965 128 K CB 0.192 32.698 32.500 0.009 0.000 0.746 128 K HN 0.373 nan 8.250 nan 0.000 0.457 129 K N 0.893 121.300 120.400 0.011 0.000 2.385 129 K HA 0.312 4.668 4.320 0.060 0.000 0.248 129 K C -2.736 173.872 176.600 0.014 0.000 0.955 129 K CA -2.311 53.984 56.287 0.014 0.000 0.816 129 K CB 1.907 34.418 32.500 0.018 0.000 1.250 129 K HN -0.167 nan 8.250 nan 0.000 0.434 130 P HA 0.027 nan 4.420 nan 0.000 0.274 130 P C -0.109 177.204 177.300 0.021 0.000 1.237 130 P CA -0.122 62.988 63.100 0.017 0.000 0.793 130 P CB 0.984 32.696 31.700 0.020 0.000 0.977 131 A N 1.901 124.731 122.820 0.017 0.000 2.019 131 A HA -0.136 4.220 4.320 0.060 0.000 0.219 131 A C 1.837 179.447 177.584 0.043 0.000 1.164 131 A CA 2.163 54.212 52.037 0.020 0.000 0.644 131 A CB -1.905 17.094 19.000 -0.003 0.000 0.805 131 A HN 0.684 nan 8.150 nan 0.000 0.449 132 T N -2.759 111.823 114.554 0.046 0.000 3.098 132 T HA -0.045 4.341 4.350 0.060 0.000 0.266 132 T C 0.645 175.382 174.700 0.060 0.000 1.145 132 T CA 1.234 63.371 62.100 0.062 0.000 1.092 132 T CB -0.268 68.635 68.868 0.059 0.000 0.908 132 T HN 0.315 nan 8.240 nan 0.000 0.526 133 D N 0.432 120.862 120.400 0.050 0.000 2.340 133 D HA 0.237 4.913 4.640 0.060 0.000 0.220 133 D C 0.443 176.777 176.300 0.057 0.000 1.039 133 D CA -0.260 53.768 54.000 0.047 0.000 0.866 133 D CB -0.236 40.585 40.800 0.036 0.000 0.913 133 D HN 0.340 nan 8.370 nan 0.000 0.523 134 L N 0.635 121.903 121.223 0.074 0.000 2.483 134 L HA 0.245 4.621 4.340 0.060 0.000 0.276 134 L C 1.267 178.195 176.870 0.097 0.000 1.213 134 L CA 0.197 55.095 54.840 0.096 0.000 0.843 134 L CB 0.766 42.907 42.059 0.137 0.000 1.107 134 L HN 0.034 nan 8.230 nan 0.000 0.487 135 G N 5.173 114.028 108.800 0.091 0.000 3.180 135 G HA2 0.407 4.403 3.960 0.060 0.000 0.252 135 G HA3 0.407 4.403 3.960 0.060 0.000 0.252 135 G C -0.471 174.457 174.900 0.048 0.000 0.871 135 G CA 0.392 45.529 45.100 0.061 0.000 1.979 135 G HN 0.748 nan 8.290 nan 0.000 0.624 136 V N -1.848 118.094 119.914 0.047 0.000 2.789 136 V HA 0.956 5.112 4.120 0.060 0.000 0.311 136 V C -0.671 175.401 176.094 -0.036 0.000 1.073 136 V CA -1.437 60.824 62.300 -0.065 0.000 0.921 136 V CB 2.040 33.906 31.823 0.072 0.000 1.009 136 V HN 0.519 nan 8.190 nan 0.000 0.426 137 K N 2.920 123.232 120.400 -0.147 0.000 2.546 137 K HA 0.875 5.231 4.320 0.060 0.000 0.264 137 K C -1.044 175.559 176.600 0.005 0.000 0.937 137 K CA -0.444 55.837 56.287 -0.010 0.000 0.833 137 K CB 2.434 34.931 32.500 -0.006 0.000 1.378 137 K HN 1.362 nan 8.250 nan 0.000 0.432 138 A N 3.800 126.677 122.820 0.096 0.000 2.279 138 A HA 0.358 4.714 4.320 0.060 0.000 0.306 138 A C 0.688 178.285 177.584 0.022 0.000 1.300 138 A CA -0.905 51.151 52.037 0.030 0.000 0.925 138 A CB -0.167 18.701 19.000 -0.220 0.000 1.152 138 A HN 0.802 nan 8.150 nan 0.000 0.544 139 L N 1.086 122.313 121.223 0.007 0.000 2.313 139 L HA 0.097 4.473 4.340 0.060 0.000 0.214 139 L C 0.546 177.441 176.870 0.041 0.000 1.119 139 L CA 0.969 55.823 54.840 0.024 0.000 0.809 139 L CB -0.459 41.609 42.059 0.014 0.000 0.933 139 L HN 0.943 nan 8.230 nan 0.000 0.449 140 D N -4.673 115.736 120.400 0.015 0.000 2.851 140 D HA 0.046 4.722 4.640 0.060 0.000 0.339 140 D C -0.058 176.179 176.300 -0.105 0.000 1.347 140 D CA -0.611 53.402 54.000 0.020 0.000 0.888 140 D CB 0.160 40.992 40.800 0.055 0.000 1.431 140 D HN -0.340 nan 8.370 nan 0.000 0.509 141 D N -1.530 118.792 120.400 -0.131 0.000 2.264 141 D HA -0.067 4.609 4.640 0.060 0.000 0.208 141 D C 0.428 176.482 176.300 -0.411 0.000 0.966 141 D CA 1.168 54.973 54.000 -0.326 0.000 0.864 141 D CB -0.043 40.499 40.800 -0.429 0.000 0.933 141 D HN 0.388 nan 8.370 nan 0.000 0.499 142 H N -1.132 117.957 119.070 0.031 0.000 2.512 142 H HA 0.293 4.885 4.556 0.060 0.000 0.276 142 H C -0.227 175.136 175.328 0.058 0.000 1.126 142 H CA 0.075 56.150 56.048 0.044 0.000 1.060 142 H CB 0.464 30.258 29.762 0.054 0.000 1.646 142 H HN -0.135 nan 8.280 nan 0.000 0.571 143 T N 1.294 115.908 114.554 0.101 0.000 2.965 143 T HA 0.216 4.602 4.350 0.060 0.000 0.306 143 T C -0.920 173.832 174.700 0.087 0.000 0.991 143 T CA -0.506 61.639 62.100 0.075 0.000 1.001 143 T CB 1.196 70.105 68.868 0.068 0.000 0.984 143 T HN 0.140 nan 8.240 nan 0.000 0.446 144 F N 2.892 122.801 119.950 -0.068 0.000 2.411 144 F HA 0.546 5.109 4.527 0.059 0.000 0.352 144 F C 0.249 176.074 175.800 0.041 0.000 1.123 144 F CA -0.619 57.341 58.000 -0.068 0.000 1.044 144 F CB 0.793 39.668 39.000 -0.208 0.000 1.135 144 F HN 0.464 nan 8.300 nan 0.000 0.461 145 E N 5.845 125.782 120.200 -0.438 0.000 2.176 145 E HA 0.488 4.874 4.350 0.060 0.000 0.267 145 E C -1.789 174.547 176.600 -0.440 0.000 0.893 145 E CA -0.756 55.457 56.400 -0.312 0.000 0.761 145 E CB 1.961 31.560 29.700 -0.168 0.000 1.133 145 E HN 0.498 nan 8.360 nan 0.000 0.409 146 V N 3.686 123.496 119.914 -0.173 0.000 2.417 146 V HA 0.341 4.497 4.120 0.060 0.000 0.291 146 V C -0.205 175.907 176.094 0.029 0.000 1.024 146 V CA -0.621 61.639 62.300 -0.067 0.000 0.861 146 V CB 1.868 33.829 31.823 0.230 0.000 0.985 146 V HN 0.710 nan 8.190 nan 0.000 0.436 147 T N 6.679 121.233 114.554 -0.000 0.000 2.772 147 T HA 0.608 4.994 4.350 0.060 0.000 0.288 147 T C -0.216 174.486 174.700 0.002 0.000 0.994 147 T CA -0.264 61.840 62.100 0.008 0.000 0.951 147 T CB 0.600 69.465 68.868 -0.005 0.000 0.933 147 T HN 0.345 nan 8.240 nan 0.000 0.447 148 L N 2.176 123.394 121.223 -0.008 0.000 2.399 148 L HA 0.423 4.798 4.340 0.060 0.000 0.265 148 L C 1.599 178.481 176.870 0.020 0.000 1.089 148 L CA -0.780 54.048 54.840 -0.020 0.000 0.802 148 L CB 1.197 43.215 42.059 -0.068 0.000 1.180 148 L HN 0.702 nan 8.230 nan 0.000 0.454 149 S N -0.792 114.934 115.700 0.043 0.000 2.593 149 S HA 0.070 4.576 4.470 0.060 0.000 0.217 149 S C 0.174 174.777 174.600 0.006 0.000 0.966 149 S CA -0.192 58.029 58.200 0.034 0.000 0.914 149 S CB -0.354 62.879 63.200 0.055 0.000 0.776 149 S HN 0.788 nan 8.310 nan 0.000 0.523 150 E N -0.663 119.532 120.200 -0.009 0.000 2.401 150 E HA 0.423 4.809 4.350 0.060 0.000 0.280 150 E C -3.574 173.027 176.600 0.002 0.000 1.039 150 E CA -2.555 53.826 56.400 -0.032 0.000 0.814 150 E CB 0.219 29.858 29.700 -0.102 0.000 1.275 150 E HN -0.074 nan 8.360 nan 0.000 0.448 151 P HA 0.084 nan 4.420 nan 0.000 0.267 151 P C -0.695 176.643 177.300 0.064 0.000 1.205 151 P CA -0.213 62.981 63.100 0.157 0.000 0.765 151 P CB 0.586 32.419 31.700 0.221 0.000 0.828 152 V N 6.849 126.836 119.914 0.122 0.000 2.380 152 V HA 0.175 4.331 4.120 0.060 0.000 0.272 152 V C -1.695 174.351 176.094 -0.081 0.000 1.011 152 V CA -1.275 60.935 62.300 -0.149 0.000 0.826 152 V CB 1.634 33.324 31.823 -0.221 0.000 1.040 152 V HN 0.407 nan 8.190 nan 0.000 0.441 153 P HA -0.101 nan 4.420 nan 0.000 0.221 153 P C 1.019 178.394 177.300 0.125 0.000 1.150 153 P CA 1.137 64.013 63.100 -0.373 0.000 0.800 153 P CB -0.002 31.271 31.700 -0.712 0.000 0.787 154 Y N -4.363 115.979 120.300 0.070 0.000 2.470 154 Y HA 0.311 4.896 4.550 0.059 0.000 0.284 154 Y C 1.761 177.500 175.900 -0.267 0.000 1.188 154 Y CA -0.922 57.133 58.100 -0.074 0.000 1.269 154 Y CB -1.372 37.063 38.460 -0.043 0.000 1.094 154 Y HN -0.211 nan 8.280 nan 0.000 0.518 155 F N 2.510 122.140 119.950 -0.532 0.000 2.091 155 F HA -0.294 4.271 4.527 0.063 0.000 0.299 155 F C 2.416 177.837 175.800 -0.631 0.000 1.103 155 F CA 1.790 59.380 58.000 -0.683 0.000 1.228 155 F CB -0.941 37.466 39.000 -0.988 0.000 0.984 155 F HN 0.331 nan 8.300 nan 0.000 0.477 156 Y N 0.074 119.935 120.300 -0.731 0.000 2.315 156 Y HA -0.164 4.419 4.550 0.055 0.000 0.288 156 Y C 2.042 177.735 175.900 -0.344 0.000 1.154 156 Y CA 1.583 59.353 58.100 -0.550 0.000 1.229 156 Y CB -1.387 36.961 38.460 -0.187 0.000 0.980 156 Y HN 0.043 nan 8.280 nan 0.000 0.540 157 K N 0.231 120.031 120.400 -1.000 0.000 2.209 157 K HA -0.104 4.252 4.320 0.060 0.000 0.204 157 K C 1.664 178.092 176.600 -0.286 0.000 1.048 157 K CA 1.424 57.404 56.287 -0.512 0.000 0.940 157 K CB -0.247 32.044 32.500 -0.350 0.000 0.729 157 K HN 0.276 nan 8.250 nan 0.000 0.451 158 L N 0.673 121.580 121.223 -0.527 0.000 2.201 158 L HA -0.103 4.273 4.340 0.060 0.000 0.212 158 L C 1.697 178.503 176.870 -0.107 0.000 1.105 158 L CA 1.346 55.940 54.840 -0.410 0.000 0.775 158 L CB -0.326 41.264 42.059 -0.781 0.000 0.913 158 L HN 0.141 nan 8.230 nan 0.000 0.440 159 L N -0.666 120.406 121.223 -0.251 0.000 2.622 159 L HA -0.057 4.319 4.340 0.060 0.000 0.233 159 L C 1.976 178.856 176.870 0.015 0.000 1.156 159 L CA 0.188 54.948 54.840 -0.133 0.000 0.866 159 L CB -0.663 41.215 42.059 -0.303 0.000 0.980 159 L HN 0.260 nan 8.230 nan 0.000 0.448 160 V N -4.803 115.155 119.914 0.072 0.000 3.541 160 V HA 0.007 4.163 4.120 0.060 0.000 0.267 160 V C 1.323 177.481 176.094 0.106 0.000 1.213 160 V CA 0.058 62.437 62.300 0.130 0.000 1.149 160 V CB -0.882 31.045 31.823 0.172 0.000 0.822 160 V HN 0.344 nan 8.190 nan 0.000 0.462 161 H N 1.567 120.613 119.070 -0.041 0.000 2.707 161 H HA 0.224 4.815 4.556 0.059 0.000 0.359 161 H C -1.816 173.364 175.328 -0.246 0.000 1.113 161 H CA -1.211 54.703 56.048 -0.223 0.000 1.422 161 H CB 2.081 31.545 29.762 -0.495 0.000 1.443 161 H HN 0.096 nan 8.280 nan 0.000 0.591 162 P HA -0.169 nan 4.420 nan 0.000 0.218 162 P C 1.560 178.677 177.300 -0.304 0.000 1.148 162 P CA 1.840 64.674 63.100 -0.443 0.000 0.822 162 P CB 0.134 31.528 31.700 -0.510 0.000 0.784 163 S N -0.756 114.734 115.700 -0.350 0.000 2.419 163 S HA -0.108 4.398 4.470 0.060 0.000 0.233 163 S C 1.548 176.123 174.600 -0.042 0.000 1.016 163 S CA 1.455 59.579 58.200 -0.126 0.000 0.974 163 S CB -1.590 61.488 63.200 -0.203 0.000 0.786 163 S HN 0.146 nan 8.310 nan 0.000 0.492 164 V N -0.949 118.928 119.914 -0.060 0.000 3.342 164 V HA 0.433 4.589 4.120 0.060 0.000 0.322 164 V C 0.334 176.655 176.094 0.379 0.000 1.370 164 V CA -0.644 61.677 62.300 0.035 0.000 1.170 164 V CB -0.743 30.965 31.823 -0.191 0.000 1.101 164 V HN 0.277 nan 8.190 nan 0.000 0.442 165 S N 3.342 119.151 115.700 0.180 0.000 2.601 165 S HA 0.483 4.989 4.470 0.060 0.000 0.271 165 S C -2.252 172.363 174.600 0.025 0.000 1.305 165 S CA -0.570 57.728 58.200 0.163 0.000 1.022 165 S CB 1.108 64.372 63.200 0.106 0.000 0.940 165 S HN 0.486 nan 8.310 nan 0.000 0.525 166 P HA 0.299 nan 4.420 nan 0.000 0.277 166 P C -0.909 176.439 177.300 0.080 0.000 1.240 166 P CA -0.423 62.526 63.100 -0.250 0.000 0.798 166 P CB 0.672 31.996 31.700 -0.627 0.000 0.979 167 V N -1.467 118.485 119.914 0.063 0.000 2.769 167 V HA 0.642 4.798 4.120 0.060 0.000 0.312 167 V C -2.675 173.312 176.094 -0.178 0.000 1.061 167 V CA -3.060 59.177 62.300 -0.104 0.000 0.931 167 V CB 1.741 33.305 31.823 -0.432 0.000 1.010 167 V HN 0.352 nan 8.190 nan 0.000 0.433 168 P HA 0.253 nan 4.420 nan 0.000 0.279 168 P C 0.273 177.199 177.300 -0.624 0.000 1.318 168 P CA -0.221 62.382 63.100 -0.828 0.000 0.819 168 P CB 1.377 32.507 31.700 -0.951 0.000 0.927 169 K N 3.297 123.317 120.400 -0.633 0.000 2.074 169 K HA -0.187 4.169 4.320 0.060 0.000 0.209 169 K C 1.881 178.176 176.600 -0.508 0.000 1.048 169 K CA 2.293 58.080 56.287 -0.833 0.000 0.926 169 K CB -0.195 31.554 32.500 -1.251 0.000 0.713 169 K HN 0.447 nan 8.250 nan 0.000 0.444 170 S N 0.149 115.606 115.700 -0.406 0.000 2.368 170 S HA -0.125 4.381 4.470 0.060 0.000 0.225 170 S C 2.186 176.676 174.600 -0.183 0.000 1.030 170 S CA 1.033 59.074 58.200 -0.265 0.000 0.999 170 S CB -0.382 62.692 63.200 -0.210 0.000 0.844 170 S HN 0.408 nan 8.310 nan 0.000 0.459 171 A N 1.377 124.117 122.820 -0.133 0.000 1.897 171 A HA 0.145 4.501 4.320 0.060 0.000 0.215 171 A C 2.434 180.089 177.584 0.118 0.000 1.181 171 A CA 1.415 53.546 52.037 0.157 0.000 0.620 171 A CB -1.079 18.044 19.000 0.206 0.000 0.821 171 A HN 0.446 nan 8.150 nan 0.000 0.443 172 V N 0.146 119.890 119.914 -0.284 0.000 2.295 172 V HA -0.284 3.872 4.120 0.060 0.000 0.246 172 V C 2.458 178.498 176.094 -0.091 0.000 1.049 172 V CA 2.387 64.468 62.300 -0.366 0.000 1.024 172 V CB -0.803 30.702 31.823 -0.531 0.000 0.648 172 V HN 0.632 nan 8.190 nan 0.000 0.447 173 E N -0.259 119.858 120.200 -0.137 0.000 2.072 173 E HA -0.261 4.125 4.350 0.060 0.000 0.191 173 E C 2.292 178.812 176.600 -0.134 0.000 0.985 173 E CA 1.435 57.771 56.400 -0.107 0.000 0.801 173 E CB -0.108 29.508 29.700 -0.140 0.000 0.750 173 E HN 0.531 nan 8.360 nan 0.000 0.452 174 K N 0.057 120.315 120.400 -0.237 0.000 2.062 174 K HA -0.083 4.273 4.320 0.060 0.000 0.205 174 K C 1.270 177.558 176.600 -0.520 0.000 1.051 174 K CA 1.143 57.146 56.287 -0.473 0.000 0.941 174 K CB 0.071 32.104 32.500 -0.779 0.000 0.719 174 K HN 0.041 nan 8.250 nan 0.000 0.440 175 F N 0.209 120.200 119.950 0.068 0.000 2.678 175 F HA 0.299 4.862 4.527 0.060 0.000 0.305 175 F C 1.365 177.254 175.800 0.149 0.000 1.090 175 F CA 0.022 58.091 58.000 0.114 0.000 1.272 175 F CB 0.620 39.717 39.000 0.162 0.000 1.060 175 F HN 0.283 nan 8.300 nan 0.000 0.576 176 G N 2.065 111.027 108.800 0.271 0.000 2.596 176 G HA2 -0.468 3.528 3.960 0.060 0.000 0.295 176 G HA3 -0.468 3.528 3.960 0.060 0.000 0.295 176 G C 0.579 175.703 174.900 0.372 0.000 1.240 176 G CA 0.733 45.979 45.100 0.244 0.000 0.985 176 G HN 0.437 nan 8.290 nan 0.000 0.555 177 D N 0.252 120.806 120.400 0.257 0.000 2.378 177 D HA 0.057 4.733 4.640 0.060 0.000 0.222 177 D C 1.687 178.069 176.300 0.136 0.000 0.980 177 D CA 1.486 55.613 54.000 0.213 0.000 0.907 177 D CB -0.036 40.837 40.800 0.121 0.000 0.899 177 D HN 0.588 nan 8.370 nan 0.000 0.527 178 K N 0.268 120.771 120.400 0.173 0.000 2.410 178 K HA 0.091 4.447 4.320 0.060 0.000 0.200 178 K C 1.078 177.749 176.600 0.117 0.000 1.023 178 K CA -0.301 56.039 56.287 0.089 0.000 1.149 178 K CB -0.077 32.475 32.500 0.087 0.000 0.859 178 K HN 0.407 nan 8.250 nan 0.000 0.514 179 W N 0.977 122.354 121.300 0.128 0.000 2.425 179 W HA -0.129 4.566 4.660 0.059 0.000 0.277 179 W C 0.861 177.418 176.519 0.064 0.000 1.231 179 W CA 1.466 58.881 57.345 0.116 0.000 1.248 179 W CB -0.841 28.727 29.460 0.179 0.000 1.117 179 W HN -0.037 nan 8.180 nan 0.000 0.568 180 T N -0.922 113.321 114.554 -0.518 0.000 3.129 180 T HA 0.035 4.421 4.350 0.060 0.000 0.251 180 T C 0.830 175.495 174.700 -0.058 0.000 1.117 180 T CA 0.019 61.831 62.100 -0.479 0.000 1.034 180 T CB -0.121 68.397 68.868 -0.583 0.000 0.968 180 T HN -0.096 nan 8.240 nan 0.000 0.526 181 Q N 1.812 121.582 119.800 -0.050 0.000 2.394 181 Q HA 0.229 4.605 4.340 0.060 0.000 0.248 181 Q C -1.659 174.336 176.000 -0.009 0.000 0.992 181 Q CA -2.262 53.538 55.803 -0.005 0.000 0.888 181 Q CB 1.189 29.876 28.738 -0.085 0.000 1.257 181 Q HN 0.118 nan 8.270 nan 0.000 0.462 182 P HA -0.141 nan 4.420 nan 0.000 0.218 182 P C 0.531 177.817 177.300 -0.023 0.000 1.148 182 P CA 1.841 64.954 63.100 0.022 0.000 0.822 182 P CB 0.216 31.943 31.700 0.046 0.000 0.784 183 A N -0.841 121.940 122.820 -0.066 0.000 2.066 183 A HA -0.114 4.242 4.320 0.060 0.000 0.218 183 A C 1.882 179.362 177.584 -0.173 0.000 1.157 183 A CA 1.393 53.374 52.037 -0.093 0.000 0.670 183 A CB -0.757 18.188 19.000 -0.092 0.000 0.804 183 A HN 0.154 nan 8.150 nan 0.000 0.453 184 N N -1.058 117.484 118.700 -0.264 0.000 2.407 184 N HA 0.173 4.949 4.740 0.060 0.000 0.182 184 N C 0.547 176.005 175.510 -0.086 0.000 1.079 184 N CA -0.157 52.634 53.050 -0.432 0.000 0.882 184 N CB 0.146 38.072 38.487 -0.935 0.000 1.106 184 N HN 0.511 nan 8.380 nan 0.000 0.461 185 I N 1.839 122.420 120.570 0.019 0.000 2.836 185 I HA -0.006 4.200 4.170 0.060 0.000 0.285 185 I C -0.656 175.578 176.117 0.194 0.000 1.174 185 I CA 0.039 61.457 61.300 0.197 0.000 1.405 185 I CB 0.705 38.766 38.000 0.101 0.000 1.385 185 I HN -0.299 nan 8.210 nan 0.000 0.594 186 V N 5.551 125.644 119.914 0.300 0.000 2.638 186 V HA 0.479 4.635 4.120 0.060 0.000 0.306 186 V C -0.184 176.171 176.094 0.436 0.000 1.052 186 V CA -0.446 62.001 62.300 0.245 0.000 0.885 186 V CB 1.953 33.815 31.823 0.065 0.000 0.999 186 V HN 0.885 nan 8.190 nan 0.000 0.424 187 T N -0.020 114.771 114.554 0.396 0.000 2.906 187 T HA 0.472 4.858 4.350 0.060 0.000 0.295 187 T C 0.086 174.975 174.700 0.315 0.000 1.075 187 T CA -0.670 61.585 62.100 0.258 0.000 1.005 187 T CB 2.082 70.794 68.868 -0.260 0.000 1.136 187 T HN 0.648 nan 8.240 nan 0.000 0.498 188 N N -0.248 118.491 118.700 0.065 0.000 2.170 188 N HA 0.217 4.993 4.740 0.060 0.000 0.222 188 N C 0.639 176.139 175.510 -0.016 0.000 1.218 188 N CA -0.326 52.668 53.050 -0.093 0.000 0.889 188 N CB 0.378 38.503 38.487 -0.604 0.000 1.083 188 N HN 0.820 nan 8.380 nan 0.000 0.520 189 G N 0.118 108.835 108.800 -0.138 0.000 2.508 189 G HA2 0.488 4.484 3.960 0.060 0.000 0.278 189 G HA3 0.488 4.484 3.960 0.060 0.000 0.278 189 G C 0.840 175.345 174.900 -0.657 0.000 1.389 189 G CA 0.041 44.963 45.100 -0.297 0.000 1.050 189 G HN 0.219 nan 8.290 nan 0.000 0.522 190 A N -1.802 120.427 122.820 -0.985 0.000 2.121 190 A HA 0.295 4.651 4.320 0.060 0.000 0.218 190 A C 0.414 177.474 177.584 -0.873 0.000 1.154 190 A CA 0.879 52.240 52.037 -1.128 0.000 0.679 190 A CB -0.327 18.136 19.000 -0.896 0.000 0.795 190 A HN 0.456 nan 8.150 nan 0.000 0.458 191 Y N -0.764 119.389 120.300 -0.244 0.000 2.630 191 Y HA 0.542 5.125 4.550 0.056 0.000 0.337 191 Y C 0.168 175.987 175.900 -0.135 0.000 1.051 191 Y CA -1.083 56.933 58.100 -0.140 0.000 1.121 191 Y CB 1.569 39.962 38.460 -0.111 0.000 1.299 191 Y HN 0.146 nan 8.280 nan 0.000 0.498 192 K N 0.474 120.919 120.400 0.077 0.000 2.443 192 K HA 0.644 5.000 4.320 0.060 0.000 0.251 192 K C -1.907 174.704 176.600 0.018 0.000 0.972 192 K CA -1.127 55.167 56.287 0.011 0.000 0.833 192 K CB 2.287 34.800 32.500 0.022 0.000 1.317 192 K HN 0.464 nan 8.250 nan 0.000 0.441 193 L N 2.219 123.431 121.223 -0.018 0.000 2.360 193 L HA 0.210 4.586 4.340 0.060 0.000 0.276 193 L C 0.975 177.857 176.870 0.021 0.000 1.121 193 L CA 0.568 55.398 54.840 -0.016 0.000 0.845 193 L CB 0.745 42.782 42.059 -0.038 0.000 1.143 193 L HN 0.918 nan 8.230 nan 0.000 0.452 194 K N 3.355 123.773 120.400 0.031 0.000 2.190 194 K HA 0.214 4.569 4.320 0.060 0.000 0.202 194 K C -0.176 176.455 176.600 0.051 0.000 1.045 194 K CA 0.265 56.575 56.287 0.040 0.000 0.976 194 K CB 0.441 32.964 32.500 0.039 0.000 0.849 194 K HN 0.728 nan 8.250 nan 0.000 0.468 195 N N -0.621 118.119 118.700 0.066 0.000 2.277 195 N HA 0.113 4.889 4.740 0.060 0.000 0.286 195 N C -2.072 173.549 175.510 0.184 0.000 1.140 195 N CA -0.476 52.634 53.050 0.099 0.000 0.799 195 N CB 1.630 40.161 38.487 0.075 0.000 1.596 195 N HN 0.094 nan 8.380 nan 0.000 0.473 196 W N 2.792 124.076 121.300 -0.028 0.000 2.604 196 W HA 0.425 5.123 4.660 0.063 0.000 0.302 196 W C -1.986 174.516 176.519 -0.028 0.000 1.013 196 W CA -0.648 56.678 57.345 -0.032 0.000 1.338 196 W CB 0.314 29.744 29.460 -0.050 0.000 1.233 196 W HN 0.096 nan 8.180 nan 0.000 0.390 197 V N 6.780 126.850 119.914 0.260 0.000 2.311 197 V HA 0.227 4.383 4.120 0.060 0.000 0.275 197 V C 0.398 176.547 176.094 0.092 0.000 1.022 197 V CA -0.971 61.372 62.300 0.072 0.000 0.830 197 V CB 1.004 32.863 31.823 0.060 0.000 1.012 197 V HN 0.181 nan 8.190 nan 0.000 0.452 198 V N 5.683 125.558 119.914 -0.065 0.000 2.617 198 V HA 0.010 4.165 4.120 0.060 0.000 0.304 198 V C 1.260 177.379 176.094 0.042 0.000 1.040 198 V CA 0.875 63.171 62.300 -0.006 0.000 1.149 198 V CB -0.500 31.239 31.823 -0.140 0.000 0.914 198 V HN 1.151 nan 8.190 nan 0.000 0.487 199 N N 1.863 120.615 118.700 0.087 0.000 2.800 199 N HA -0.220 4.556 4.740 0.060 0.000 0.250 199 N C 0.920 176.459 175.510 0.049 0.000 1.078 199 N CA 1.200 54.285 53.050 0.058 0.000 0.804 199 N CB -0.459 38.048 38.487 0.032 0.000 1.135 199 N HN 0.899 nan 8.380 nan 0.000 0.565 200 E N -0.204 120.037 120.200 0.070 0.000 3.100 200 E HA 0.233 4.619 4.350 0.060 0.000 0.191 200 E C 0.042 176.680 176.600 0.063 0.000 1.097 200 E CA 0.109 56.541 56.400 0.053 0.000 1.339 200 E CB 0.759 30.485 29.700 0.043 0.000 1.330 200 E HN 0.352 nan 8.360 nan 0.000 0.511 201 R N -0.091 120.469 120.500 0.100 0.000 2.709 201 R HA 0.439 4.815 4.340 0.060 0.000 0.270 201 R C -1.693 174.685 176.300 0.130 0.000 1.038 201 R CA -0.663 55.490 56.100 0.088 0.000 0.872 201 R CB 0.507 30.838 30.300 0.052 0.000 1.259 201 R HN -0.026 nan 8.270 nan 0.000 0.473 202 I N 2.119 122.733 120.570 0.074 0.000 2.389 202 I HA 0.386 4.592 4.170 0.060 0.000 0.288 202 I C -0.746 175.393 176.117 0.037 0.000 0.999 202 I CA -1.187 60.121 61.300 0.015 0.000 1.129 202 I CB 2.229 40.132 38.000 -0.162 0.000 1.288 202 I HN 0.314 nan 8.210 nan 0.000 0.444 203 V N 7.398 127.330 119.914 0.030 0.000 2.448 203 V HA 0.481 4.637 4.120 0.060 0.000 0.295 203 V C -0.063 176.039 176.094 0.013 0.000 1.025 203 V CA -0.565 61.745 62.300 0.018 0.000 0.859 203 V CB 1.797 33.633 31.823 0.021 0.000 0.988 203 V HN 0.473 nan 8.190 nan 0.000 0.431 204 L N 4.882 126.105 121.223 0.001 0.000 2.334 204 L HA 0.740 5.116 4.340 0.060 0.000 0.273 204 L C -0.004 176.923 176.870 0.094 0.000 1.013 204 L CA -0.556 54.298 54.840 0.023 0.000 0.816 204 L CB 1.971 44.009 42.059 -0.036 0.000 1.278 204 L HN 0.800 nan 8.230 nan 0.000 0.431 205 E N 1.918 122.222 120.200 0.173 0.000 2.312 205 E HA 0.422 4.808 4.350 0.060 0.000 0.267 205 E C -0.839 175.906 176.600 0.242 0.000 0.894 205 E CA -1.114 55.403 56.400 0.196 0.000 0.773 205 E CB 2.182 31.939 29.700 0.096 0.000 1.241 205 E HN 0.447 nan 8.360 nan 0.000 0.432 206 R N 1.591 122.183 120.500 0.154 0.000 2.619 206 R HA -0.080 4.296 4.340 0.060 0.000 0.268 206 R C -0.633 175.593 176.300 -0.124 0.000 0.990 206 R CA 0.137 56.144 56.100 -0.155 0.000 1.092 206 R CB 0.273 30.515 30.300 -0.098 0.000 0.935 206 R HN 0.606 nan 8.270 nan 0.000 0.415 207 N N 5.459 124.028 118.700 -0.217 0.000 2.485 207 N HA 0.201 4.977 4.740 0.060 0.000 0.243 207 N C -2.042 173.448 175.510 -0.034 0.000 0.987 207 N CA -2.398 50.602 53.050 -0.083 0.000 0.940 207 N CB 1.547 39.983 38.487 -0.085 0.000 1.122 207 N HN 0.369 nan 8.380 nan 0.000 0.509 208 P HA -0.065 nan 4.420 nan 0.000 0.226 208 P C 0.495 177.821 177.300 0.042 0.000 1.153 208 P CA 0.928 64.036 63.100 0.013 0.000 0.777 208 P CB 0.502 32.212 31.700 0.017 0.000 0.794 209 Q N -1.653 118.190 119.800 0.071 0.000 2.424 209 Q HA -0.017 4.358 4.340 0.060 0.000 0.204 209 Q C 0.496 176.570 176.000 0.124 0.000 0.933 209 Q CA -0.123 55.739 55.803 0.097 0.000 0.929 209 Q CB -0.698 28.115 28.738 0.125 0.000 1.037 209 Q HN 0.326 nan 8.270 nan 0.000 0.511 210 Y N 2.552 122.830 120.300 -0.038 0.000 2.810 210 Y HA -0.204 4.379 4.550 0.055 0.000 0.332 210 Y C 1.350 177.217 175.900 -0.055 0.000 1.243 210 Y CA -0.397 57.653 58.100 -0.083 0.000 1.537 210 Y CB 0.289 38.616 38.460 -0.221 0.000 1.265 210 Y HN 0.254 nan 8.280 nan 0.000 0.572 211 W N 4.118 125.102 121.300 -0.528 0.000 2.350 211 W HA -0.180 4.514 4.660 0.056 0.000 0.289 211 W C 0.248 176.459 176.519 -0.514 0.000 1.215 211 W CA 1.301 58.383 57.345 -0.438 0.000 1.236 211 W CB -0.306 28.946 29.460 -0.347 0.000 1.130 211 W HN 0.519 nan 8.180 nan 0.000 0.541 212 D N 0.810 120.117 120.400 -1.821 0.000 2.427 212 D HA -0.019 4.657 4.640 0.060 0.000 0.224 212 D C 1.442 177.414 176.300 -0.547 0.000 1.157 212 D CA 0.017 53.254 54.000 -1.271 0.000 0.828 212 D CB -0.649 39.065 40.800 -1.809 0.000 0.974 212 D HN 0.019 nan 8.370 nan 0.000 0.498 213 N N 0.425 118.935 118.700 -0.317 0.000 2.192 213 N HA -0.196 4.580 4.740 0.060 0.000 0.188 213 N C 1.662 177.128 175.510 -0.073 0.000 1.013 213 N CA 1.606 54.610 53.050 -0.076 0.000 0.863 213 N CB -0.009 38.455 38.487 -0.038 0.000 0.990 213 N HN 0.154 nan 8.380 nan 0.000 0.430 214 A N 0.234 123.004 122.820 -0.084 0.000 2.024 214 A HA -0.119 4.237 4.320 0.060 0.000 0.220 214 A C 1.897 179.455 177.584 -0.044 0.000 1.164 214 A CA 1.284 53.292 52.037 -0.049 0.000 0.643 214 A CB -0.291 18.687 19.000 -0.037 0.000 0.806 214 A HN 0.387 nan 8.150 nan 0.000 0.451 215 K N -0.392 119.970 120.400 -0.064 0.000 2.426 215 K HA 0.051 4.407 4.320 0.060 0.000 0.193 215 K C -0.166 176.431 176.600 -0.005 0.000 1.028 215 K CA 0.190 56.455 56.287 -0.036 0.000 1.047 215 K CB 0.067 32.535 32.500 -0.052 0.000 0.821 215 K HN 0.296 nan 8.250 nan 0.000 0.513 216 T N 1.132 115.679 114.554 -0.012 0.000 2.870 216 T HA 0.077 4.463 4.350 0.060 0.000 0.300 216 T C 1.292 176.014 174.700 0.037 0.000 0.989 216 T CA -0.161 61.943 62.100 0.007 0.000 1.139 216 T CB 1.695 70.516 68.868 -0.077 0.000 0.920 216 T HN -0.185 nan 8.240 nan 0.000 0.537 217 V N 3.133 123.105 119.914 0.095 0.000 2.911 217 V HA 0.177 4.333 4.120 0.060 0.000 0.237 217 V C 0.985 177.159 176.094 0.133 0.000 1.156 217 V CA 0.182 62.548 62.300 0.109 0.000 1.180 217 V CB 0.157 32.069 31.823 0.149 0.000 0.932 217 V HN 0.723 nan 8.190 nan 0.000 0.483 218 I N 2.665 123.347 120.570 0.186 0.000 2.533 218 I HA 0.089 4.295 4.170 0.060 0.000 0.284 218 I C 0.977 177.233 176.117 0.230 0.000 1.109 218 I CA 0.529 61.941 61.300 0.187 0.000 1.412 218 I CB 0.548 38.651 38.000 0.172 0.000 1.396 218 I HN 0.321 nan 8.210 nan 0.000 0.543 219 N N 4.336 123.129 118.700 0.155 0.000 2.395 219 N HA -0.029 4.747 4.740 0.060 0.000 0.175 219 N C 0.452 176.075 175.510 0.187 0.000 1.029 219 N CA 0.541 53.680 53.050 0.148 0.000 0.897 219 N CB 0.560 39.094 38.487 0.078 0.000 0.991 219 N HN 0.644 nan 8.380 nan 0.000 0.441 220 Q N 0.525 120.401 119.800 0.126 0.000 2.284 220 Q HA 0.425 4.801 4.340 0.060 0.000 0.269 220 Q C -2.084 173.885 176.000 -0.053 0.000 1.026 220 Q CA -0.439 55.399 55.803 0.057 0.000 0.831 220 Q CB 2.493 31.247 28.738 0.027 0.000 1.322 220 Q HN -0.107 nan 8.270 nan 0.000 0.419 221 V N 2.944 122.765 119.914 -0.156 0.000 2.656 221 V HA 0.712 4.868 4.120 0.060 0.000 0.307 221 V C -1.237 174.718 176.094 -0.232 0.000 1.051 221 V CA -0.040 62.099 62.300 -0.268 0.000 0.893 221 V CB 2.357 33.909 31.823 -0.453 0.000 0.999 221 V HN 0.890 nan 8.190 nan 0.000 0.426 222 T N 6.541 120.943 114.554 -0.254 0.000 2.823 222 T HA 0.601 4.987 4.350 0.060 0.000 0.279 222 T C -1.342 173.177 174.700 -0.303 0.000 0.998 222 T CA 0.064 62.063 62.100 -0.169 0.000 0.994 222 T CB 0.993 69.802 68.868 -0.098 0.000 0.960 222 T HN 0.568 nan 8.240 nan 0.000 0.448 223 Y N 2.338 122.570 120.300 -0.113 0.000 2.331 223 Y HA 0.544 5.129 4.550 0.057 0.000 0.338 223 Y C 0.138 175.984 175.900 -0.090 0.000 0.992 223 Y CA -0.927 57.102 58.100 -0.117 0.000 1.121 223 Y CB 0.941 39.306 38.460 -0.157 0.000 1.184 223 Y HN 0.388 nan 8.280 nan 0.000 0.469 224 L N 5.958 127.204 121.223 0.038 0.000 2.352 224 L HA 0.512 4.888 4.340 0.060 0.000 0.269 224 L C -1.981 174.881 176.870 -0.014 0.000 1.034 224 L CA -1.935 52.911 54.840 0.011 0.000 0.806 224 L CB 1.805 43.858 42.059 -0.011 0.000 1.244 224 L HN 0.431 nan 8.230 nan 0.000 0.447 225 P HA 0.268 nan 4.420 nan 0.000 0.263 225 P C -0.384 176.870 177.300 -0.078 0.000 1.821 225 P CA -0.060 63.004 63.100 -0.059 0.000 1.186 225 P CB 0.015 31.714 31.700 -0.001 0.000 1.623 226 I N 1.106 121.626 120.570 -0.083 0.000 2.379 226 I HA 0.054 4.260 4.170 0.060 0.000 0.290 226 I C 1.613 177.669 176.117 -0.100 0.000 1.063 226 I CA 0.044 61.306 61.300 -0.065 0.000 1.351 226 I CB 0.960 38.939 38.000 -0.034 0.000 1.410 226 I HN 0.009 nan 8.210 nan 0.000 0.505 227 S N 2.268 117.919 115.700 -0.082 0.000 2.503 227 S HA -0.015 4.490 4.470 0.060 0.000 0.217 227 S C 0.994 175.565 174.600 -0.048 0.000 0.999 227 S CA -0.328 57.817 58.200 -0.092 0.000 0.914 227 S CB 0.121 63.284 63.200 -0.063 0.000 0.782 227 S HN 0.598 nan 8.310 nan 0.000 0.520 228 S N 1.363 117.046 115.700 -0.027 0.000 2.422 228 S HA 0.252 4.758 4.470 0.060 0.000 0.283 228 S C 0.650 175.240 174.600 -0.016 0.000 1.163 228 S CA -0.538 57.654 58.200 -0.015 0.000 1.054 228 S CB 0.686 63.884 63.200 -0.003 0.000 0.967 228 S HN 0.351 nan 8.310 nan 0.000 0.499 229 E N 3.578 123.764 120.200 -0.023 0.000 2.150 229 E HA -0.080 4.306 4.350 0.060 0.000 0.193 229 E C 1.921 178.514 176.600 -0.012 0.000 0.985 229 E CA 1.021 57.410 56.400 -0.018 0.000 0.814 229 E CB -0.183 29.493 29.700 -0.039 0.000 0.752 229 E HN 0.577 nan 8.360 nan 0.000 0.466 230 V N 0.830 120.738 119.914 -0.010 0.000 2.255 230 V HA -0.310 3.846 4.120 0.060 0.000 0.247 230 V C 2.145 178.244 176.094 0.008 0.000 1.051 230 V CA 2.316 64.616 62.300 -0.000 0.000 1.018 230 V CB -0.858 30.965 31.823 0.001 0.000 0.641 230 V HN 0.361 nan 8.190 nan 0.000 0.445 231 T N -0.570 113.988 114.554 0.007 0.000 2.759 231 T HA -0.231 4.155 4.350 0.060 0.000 0.269 231 T C 1.770 176.482 174.700 0.020 0.000 1.042 231 T CA 1.730 63.837 62.100 0.012 0.000 1.140 231 T CB -0.406 68.466 68.868 0.007 0.000 0.864 231 T HN 0.550 nan 8.240 nan 0.000 0.455 232 D N 0.959 121.367 120.400 0.014 0.000 2.097 232 D HA -0.086 4.590 4.640 0.060 0.000 0.195 232 D C 2.167 178.492 176.300 0.042 0.000 0.989 232 D CA 0.768 54.782 54.000 0.023 0.000 0.827 232 D CB -0.461 40.347 40.800 0.013 0.000 0.966 232 D HN 0.195 nan 8.370 nan 0.000 0.456 233 V N 1.164 121.088 119.914 0.018 0.000 2.332 233 V HA -0.248 3.908 4.120 0.060 0.000 0.248 233 V C 2.269 178.416 176.094 0.088 0.000 1.055 233 V CA 1.785 64.099 62.300 0.024 0.000 1.038 233 V CB -0.652 31.168 31.823 -0.006 0.000 0.651 233 V HN 0.242 nan 8.190 nan 0.000 0.450 234 N N 0.483 119.219 118.700 0.059 0.000 2.069 234 N HA -0.156 4.620 4.740 0.060 0.000 0.191 234 N C 1.938 177.491 175.510 0.071 0.000 1.031 234 N CA 1.466 54.551 53.050 0.058 0.000 0.852 234 N CB -0.373 38.135 38.487 0.035 0.000 1.018 234 N HN 0.480 nan 8.380 nan 0.000 0.423 235 R N -0.755 119.787 120.500 0.070 0.000 2.276 235 R HA -0.025 4.351 4.340 0.060 0.000 0.203 235 R C 1.730 178.083 176.300 0.088 0.000 1.017 235 R CA 0.270 56.407 56.100 0.061 0.000 1.010 235 R CB -0.154 30.171 30.300 0.042 0.000 0.900 235 R HN 0.377 nan 8.270 nan 0.000 0.469 236 Y N 1.269 121.559 120.300 -0.016 0.000 2.206 236 Y HA -0.072 4.512 4.550 0.057 0.000 0.292 236 Y C 1.928 177.819 175.900 -0.014 0.000 1.123 236 Y CA 1.275 59.358 58.100 -0.029 0.000 1.142 236 Y CB 0.201 38.628 38.460 -0.056 0.000 1.006 236 Y HN -0.202 nan 8.280 nan 0.000 0.518 237 R N -0.043 120.562 120.500 0.176 0.000 2.235 237 R HA -0.073 4.303 4.340 0.060 0.000 0.213 237 R C 2.397 178.704 176.300 0.011 0.000 1.059 237 R CA 1.074 57.217 56.100 0.072 0.000 0.997 237 R CB -0.368 30.003 30.300 0.118 0.000 0.884 237 R HN 0.458 nan 8.270 nan 0.000 0.462 238 S N -0.738 114.973 115.700 0.018 0.000 2.453 238 S HA 0.031 4.537 4.470 0.060 0.000 0.231 238 S C 1.552 176.152 174.600 0.001 0.000 1.005 238 S CA 0.914 59.121 58.200 0.011 0.000 0.949 238 S CB 0.392 63.602 63.200 0.017 0.000 0.774 238 S HN 0.488 nan 8.310 nan 0.000 0.510 239 G N 0.808 109.595 108.800 -0.022 0.000 2.253 239 G HA2 -0.258 3.738 3.960 0.060 0.000 0.209 239 G HA3 -0.258 3.738 3.960 0.060 0.000 0.209 239 G C 0.657 175.562 174.900 0.008 0.000 0.997 239 G CA 0.447 45.549 45.100 0.003 0.000 0.640 239 G HN 0.508 nan 8.290 nan 0.000 0.496 240 E N -0.037 120.163 120.200 0.000 0.000 2.072 240 E HA 0.083 4.469 4.350 0.060 0.000 0.191 240 E C 0.843 177.446 176.600 0.005 0.000 0.985 240 E CA 0.541 56.944 56.400 0.006 0.000 0.801 240 E CB -0.034 29.671 29.700 0.009 0.000 0.750 240 E HN 0.601 nan 8.360 nan 0.000 0.452 241 I N 1.600 122.172 120.570 0.003 0.000 2.359 241 I HA 0.046 4.252 4.170 0.060 0.000 0.294 241 I C 0.401 176.507 176.117 -0.018 0.000 0.987 241 I CA -0.557 60.757 61.300 0.022 0.000 1.225 241 I CB 1.554 39.608 38.000 0.091 0.000 1.366 241 I HN -0.008 nan 8.210 nan 0.000 0.466 242 D N 5.441 125.836 120.400 -0.009 0.000 2.216 242 D HA 0.132 4.808 4.640 0.060 0.000 0.208 242 D C 0.243 176.548 176.300 0.008 0.000 0.960 242 D CA 1.376 55.340 54.000 -0.060 0.000 0.861 242 D CB 0.474 41.268 40.800 -0.011 0.000 0.985 242 D HN 0.407 nan 8.370 nan 0.000 0.493 243 M N 0.768 120.375 119.600 0.013 0.000 2.204 243 M HA 0.174 4.690 4.480 0.060 0.000 0.293 243 M C -0.154 176.114 176.300 -0.053 0.000 0.994 243 M CA -0.497 54.769 55.300 -0.058 0.000 0.925 243 M CB 2.613 35.082 32.600 -0.219 0.000 1.577 243 M HN -0.216 nan 8.290 nan 0.000 0.439 244 T N -0.652 113.828 114.554 -0.123 0.000 2.726 244 T HA 0.280 4.666 4.350 0.060 0.000 0.294 244 T C -0.211 174.452 174.700 -0.062 0.000 1.013 244 T CA -0.298 61.744 62.100 -0.096 0.000 0.996 244 T CB 0.890 69.640 68.868 -0.198 0.000 1.016 244 T HN 0.488 nan 8.240 nan 0.000 0.529 245 Y N 1.754 121.978 120.300 -0.127 0.000 2.281 245 Y HA 0.264 4.852 4.550 0.062 0.000 0.337 245 Y C 0.967 176.797 175.900 -0.117 0.000 1.304 245 Y CA -0.985 57.045 58.100 -0.117 0.000 1.465 245 Y CB 0.506 38.904 38.460 -0.104 0.000 1.350 245 Y HN 0.807 nan 8.280 nan 0.000 0.575 246 N N 2.573 120.741 118.700 -0.886 0.000 3.271 246 N HA 0.158 4.934 4.740 0.060 0.000 0.303 246 N C -1.799 173.478 175.510 -0.388 0.000 1.415 246 N CA -0.287 52.442 53.050 -0.536 0.000 1.159 246 N CB -0.603 37.594 38.487 -0.483 0.000 1.432 246 N HN 0.388 nan 8.380 nan 0.000 0.521 247 N N 0.916 119.501 118.700 -0.191 0.000 2.480 247 N HA 0.323 5.099 4.740 0.060 0.000 0.289 247 N C -0.961 174.508 175.510 -0.069 0.000 1.073 247 N CA -0.274 52.765 53.050 -0.018 0.000 0.885 247 N CB 1.403 39.965 38.487 0.126 0.000 1.421 247 N HN 0.224 nan 8.380 nan 0.000 0.503 248 M N 2.501 122.015 119.600 -0.144 0.000 2.404 248 M HA 0.493 5.009 4.480 0.060 0.000 0.338 248 M C -2.293 173.914 176.300 -0.155 0.000 1.150 248 M CA -2.162 53.040 55.300 -0.164 0.000 1.016 248 M CB 1.626 34.033 32.600 -0.321 0.000 1.672 248 M HN 0.188 nan 8.290 nan 0.000 0.448 249 P HA 0.233 nan 4.420 nan 0.000 0.276 249 P C 0.694 177.971 177.300 -0.039 0.000 1.230 249 P CA -0.137 62.929 63.100 -0.057 0.000 0.776 249 P CB 0.963 32.651 31.700 -0.019 0.000 0.888 250 I N 1.802 122.336 120.570 -0.060 0.000 2.286 250 I HA -0.268 3.938 4.170 0.060 0.000 0.248 250 I C 1.970 178.088 176.117 0.002 0.000 1.115 250 I CA 1.628 62.903 61.300 -0.041 0.000 1.392 250 I CB -0.399 37.563 38.000 -0.064 0.000 1.065 250 I HN 0.357 nan 8.210 nan 0.000 0.418 251 E N 0.861 121.060 120.200 -0.003 0.000 2.097 251 E HA -0.189 4.197 4.350 0.060 0.000 0.196 251 E C 1.981 178.594 176.600 0.022 0.000 1.000 251 E CA 1.373 57.776 56.400 0.006 0.000 0.804 251 E CB -0.065 29.636 29.700 0.001 0.000 0.740 251 E HN 0.472 nan 8.360 nan 0.000 0.454 252 L N -1.284 119.963 121.223 0.040 0.000 2.672 252 L HA 0.178 4.554 4.340 0.060 0.000 0.236 252 L C 1.619 178.529 176.870 0.067 0.000 1.092 252 L CA -0.297 54.567 54.840 0.040 0.000 0.887 252 L CB 0.018 42.095 42.059 0.030 0.000 1.168 252 L HN 0.074 nan 8.230 nan 0.000 0.502 253 F N 1.841 121.754 119.950 -0.063 0.000 2.095 253 F HA -0.262 4.300 4.527 0.057 0.000 0.298 253 F C 2.638 178.400 175.800 -0.063 0.000 1.104 253 F CA 1.735 59.692 58.000 -0.071 0.000 1.232 253 F CB -0.008 38.944 39.000 -0.080 0.000 0.987 253 F HN 0.068 nan 8.300 nan 0.000 0.475 254 Q N 0.762 120.545 119.800 -0.028 0.000 2.061 254 Q HA -0.227 4.149 4.340 0.060 0.000 0.204 254 Q C 2.198 178.092 176.000 -0.178 0.000 0.984 254 Q CA 1.971 57.690 55.803 -0.140 0.000 0.846 254 Q CB -0.746 27.972 28.738 -0.033 0.000 0.902 254 Q HN 0.440 nan 8.270 nan 0.000 0.421 255 K N 0.496 120.832 120.400 -0.107 0.000 2.044 255 K HA -0.120 4.236 4.320 0.060 0.000 0.210 255 K C 2.315 178.837 176.600 -0.130 0.000 1.049 255 K CA 1.169 57.401 56.287 -0.092 0.000 0.927 255 K CB -0.340 32.130 32.500 -0.050 0.000 0.713 255 K HN 0.102 nan 8.250 nan 0.000 0.443 256 L N 0.889 122.014 121.223 -0.163 0.000 2.042 256 L HA -0.226 4.149 4.340 0.060 0.000 0.210 256 L C 2.456 179.174 176.870 -0.252 0.000 1.076 256 L CA 1.127 55.857 54.840 -0.184 0.000 0.749 256 L CB -0.403 41.549 42.059 -0.179 0.000 0.893 256 L HN 0.108 nan 8.230 nan 0.000 0.432 257 K N 0.407 120.568 120.400 -0.399 0.000 2.211 257 K HA -0.125 4.231 4.320 0.060 0.000 0.203 257 K C 1.904 178.383 176.600 -0.202 0.000 1.050 257 K CA 1.360 57.438 56.287 -0.348 0.000 0.945 257 K CB 0.053 32.280 32.500 -0.455 0.000 0.732 257 K HN 0.089 nan 8.250 nan 0.000 0.451 258 K N 0.131 120.430 120.400 -0.168 0.000 2.314 258 K HA 0.037 4.393 4.320 0.060 0.000 0.198 258 K C 1.607 178.156 176.600 -0.083 0.000 1.045 258 K CA 0.776 56.999 56.287 -0.108 0.000 0.988 258 K CB 0.339 32.785 32.500 -0.091 0.000 0.783 258 K HN 0.334 nan 8.250 nan 0.000 0.484 259 E N 0.682 120.830 120.200 -0.086 0.000 2.166 259 E HA 0.057 4.443 4.350 0.060 0.000 0.192 259 E C 0.924 177.494 176.600 -0.050 0.000 0.967 259 E CA 0.567 56.933 56.400 -0.057 0.000 0.840 259 E CB 0.341 30.014 29.700 -0.044 0.000 0.795 259 E HN 0.263 nan 8.360 nan 0.000 0.470 260 I N -2.385 118.146 120.570 -0.065 0.000 2.948 260 I HA 0.280 4.486 4.170 0.060 0.000 0.308 260 I C -2.326 173.749 176.117 -0.071 0.000 1.478 260 I CA -1.765 59.505 61.300 -0.049 0.000 0.843 260 I CB 1.116 39.106 38.000 -0.017 0.000 2.100 260 I HN -0.223 nan 8.210 nan 0.000 0.625 261 P HA -0.210 nan 4.420 nan 0.000 0.216 261 P C 0.879 178.138 177.300 -0.069 0.000 1.154 261 P CA 1.655 64.704 63.100 -0.085 0.000 0.865 261 P CB 0.009 31.666 31.700 -0.071 0.000 0.789 262 N N -0.242 118.426 118.700 -0.053 0.000 2.573 262 N HA -0.089 4.687 4.740 0.060 0.000 0.187 262 N C 1.442 176.920 175.510 -0.052 0.000 1.107 262 N CA 0.792 53.815 53.050 -0.045 0.000 0.918 262 N CB -0.142 38.323 38.487 -0.036 0.000 0.966 262 N HN 0.461 nan 8.380 nan 0.000 0.448 263 E N -0.185 119.979 120.200 -0.059 0.000 2.431 263 E HA 0.105 4.490 4.350 0.060 0.000 0.200 263 E C -0.160 176.388 176.600 -0.087 0.000 0.995 263 E CA -0.028 56.335 56.400 -0.062 0.000 0.915 263 E CB 0.870 30.562 29.700 -0.013 0.000 0.930 263 E HN -0.039 nan 8.360 nan 0.000 0.496 264 V N 4.045 123.907 119.914 -0.086 0.000 2.356 264 V HA 0.112 4.268 4.120 0.060 0.000 0.258 264 V C 0.051 176.126 176.094 -0.032 0.000 1.065 264 V CA -0.176 62.078 62.300 -0.076 0.000 0.935 264 V CB 0.018 31.772 31.823 -0.115 0.000 1.061 264 V HN 0.112 nan 8.190 nan 0.000 0.484 265 R N 4.018 124.509 120.500 -0.015 0.000 2.254 265 R HA 0.575 4.951 4.340 0.060 0.000 0.318 265 R C -0.860 175.454 176.300 0.023 0.000 1.031 265 R CA -0.491 55.619 56.100 0.016 0.000 0.905 265 R CB 1.617 31.968 30.300 0.084 0.000 1.050 265 R HN 0.401 nan 8.270 nan 0.000 0.456 266 V N 4.343 124.266 119.914 0.014 0.000 2.419 266 V HA 0.296 4.452 4.120 0.060 0.000 0.287 266 V C -0.464 175.625 176.094 -0.007 0.000 1.017 266 V CA -0.665 61.648 62.300 0.022 0.000 0.844 266 V CB 1.713 33.573 31.823 0.061 0.000 1.011 266 V HN 0.676 nan 8.190 nan 0.000 0.429 267 D N 4.672 125.058 120.400 -0.024 0.000 2.531 267 D HA 0.502 5.178 4.640 0.060 0.000 0.244 267 D C -2.817 173.485 176.300 0.004 0.000 1.090 267 D CA -1.483 52.494 54.000 -0.037 0.000 0.989 267 D CB 2.866 43.613 40.800 -0.087 0.000 1.433 267 D HN 0.186 nan 8.370 nan 0.000 0.492 268 P HA 0.085 nan 4.420 nan 0.000 0.269 268 P C -0.970 176.467 177.300 0.227 0.000 1.215 268 P CA 0.188 63.324 63.100 0.060 0.000 0.780 268 P CB 0.297 31.994 31.700 -0.005 0.000 0.898 269 Y N 1.505 121.912 120.300 0.178 0.000 2.399 269 Y HA 0.298 4.885 4.550 0.063 0.000 0.327 269 Y C -0.965 175.096 175.900 0.269 0.000 1.111 269 Y CA -1.120 57.085 58.100 0.175 0.000 1.047 269 Y CB 1.104 39.645 38.460 0.135 0.000 1.259 269 Y HN 0.146 nan 8.280 nan 0.000 0.434 270 L N 6.193 127.534 121.223 0.196 0.000 2.437 270 L HA 0.304 4.679 4.340 0.060 0.000 0.243 270 L C -0.785 176.031 176.870 -0.090 0.000 1.346 270 L CA 0.255 55.082 54.840 -0.022 0.000 1.233 270 L CB -0.697 41.342 42.059 -0.032 0.000 1.436 270 L HN 0.549 nan 8.230 nan 0.000 0.416 271 c N -0.522 118.010 118.600 -0.114 0.000 2.898 271 c HA 0.672 5.278 4.570 0.060 0.000 0.304 271 c C 0.308 174.585 174.090 0.313 0.000 1.237 271 c CA -0.690 55.579 56.329 -0.100 0.000 1.529 271 c CB 2.199 44.169 42.510 -0.901 0.000 2.021 271 c HN 0.438 nan 8.230 nan 0.000 0.474 272 T N 1.187 116.021 114.554 0.467 0.000 2.848 272 T HA 0.409 4.795 4.350 0.060 0.000 0.285 272 T C -1.249 173.822 174.700 0.617 0.000 0.995 272 T CA -0.157 62.260 62.100 0.528 0.000 0.970 272 T CB 0.786 69.889 68.868 0.392 0.000 0.976 272 T HN 0.589 nan 8.240 nan 0.000 0.441 273 Y N 4.634 125.025 120.300 0.153 0.000 2.313 273 Y HA 0.569 5.154 4.550 0.059 0.000 0.332 273 Y C -0.608 175.210 175.900 -0.137 0.000 1.071 273 Y CA -0.500 57.481 58.100 -0.199 0.000 1.169 273 Y CB 0.506 38.206 38.460 -1.266 0.000 1.192 273 Y HN 0.762 nan 8.280 nan 0.000 0.487 274 Y N 2.245 122.409 120.300 -0.226 0.000 2.670 274 Y HA 0.530 5.115 4.550 0.059 0.000 0.334 274 Y C -2.299 173.362 175.900 -0.398 0.000 1.185 274 Y CA -2.029 55.970 58.100 -0.168 0.000 1.053 274 Y CB 0.891 39.342 38.460 -0.016 0.000 1.298 274 Y HN 0.426 nan 8.280 nan 0.000 0.459 275 Y N 1.442 121.828 120.300 0.144 0.000 2.367 275 Y HA 0.264 4.851 4.550 0.061 0.000 0.342 275 Y C 0.224 176.191 175.900 0.112 0.000 0.979 275 Y CA -0.607 57.538 58.100 0.075 0.000 1.161 275 Y CB 1.341 39.937 38.460 0.226 0.000 1.155 275 Y HN 0.633 nan 8.280 nan 0.000 0.503 276 E N 4.580 124.814 120.200 0.056 0.000 2.257 276 E HA 0.279 4.665 4.350 0.060 0.000 0.278 276 E C -0.964 175.747 176.600 0.186 0.000 1.049 276 E CA -0.252 56.226 56.400 0.131 0.000 0.876 276 E CB 0.533 30.220 29.700 -0.021 0.000 1.035 276 E HN 0.612 nan 8.360 nan 0.000 0.419 277 I N 4.240 124.862 120.570 0.087 0.000 2.385 277 I HA 0.083 4.289 4.170 0.060 0.000 0.294 277 I C 0.357 176.389 176.117 -0.141 0.000 0.988 277 I CA -0.766 60.478 61.300 -0.094 0.000 1.265 277 I CB 1.171 39.101 38.000 -0.116 0.000 1.388 277 I HN 0.504 nan 8.210 nan 0.000 0.480 278 N N 4.814 123.235 118.700 -0.464 0.000 2.402 278 N HA 0.049 4.825 4.740 0.060 0.000 0.259 278 N C 0.405 175.774 175.510 -0.236 0.000 1.167 278 N CA 0.252 52.956 53.050 -0.577 0.000 0.949 278 N CB 0.161 37.905 38.487 -1.238 0.000 1.212 278 N HN 0.441 nan 8.380 nan 0.000 0.493 279 N N 2.060 120.719 118.700 -0.069 0.000 2.453 279 N HA -0.065 4.711 4.740 0.060 0.000 0.183 279 N C 0.700 176.208 175.510 -0.004 0.000 1.041 279 N CA 0.915 53.971 53.050 0.011 0.000 0.900 279 N CB 0.192 38.733 38.487 0.091 0.000 0.961 279 N HN 0.651 nan 8.380 nan 0.000 0.443 280 Q N -0.528 119.243 119.800 -0.049 0.000 2.360 280 Q HA 0.111 4.487 4.340 0.060 0.000 0.202 280 Q C 0.051 176.003 176.000 -0.080 0.000 0.915 280 Q CA 0.365 56.130 55.803 -0.064 0.000 0.943 280 Q CB 0.520 29.203 28.738 -0.093 0.000 1.064 280 Q HN 0.136 nan 8.270 nan 0.000 0.511 281 K N 1.100 121.455 120.400 -0.075 0.000 2.274 281 K HA 0.493 4.849 4.320 0.060 0.000 0.262 281 K C -1.002 175.613 176.600 0.025 0.000 0.961 281 K CA -0.418 55.847 56.287 -0.036 0.000 0.833 281 K CB 1.261 33.722 32.500 -0.065 0.000 1.102 281 K HN -0.005 nan 8.250 nan 0.000 0.436 282 A N 4.785 127.583 122.820 -0.037 0.000 2.498 282 A HA 0.202 4.558 4.320 0.060 0.000 0.239 282 A C -1.665 175.814 177.584 -0.174 0.000 1.068 282 A CA -0.877 51.099 52.037 -0.101 0.000 0.766 282 A CB -0.045 18.908 19.000 -0.079 0.000 1.003 282 A HN 0.688 nan 8.150 nan 0.000 0.497 283 P HA 0.135 nan 4.420 nan 0.000 0.258 283 P C 0.100 177.069 177.300 -0.551 0.000 1.416 283 P CA 0.289 63.145 63.100 -0.407 0.000 0.927 283 P CB -0.082 31.431 31.700 -0.311 0.000 1.444 284 F N 1.568 121.427 119.950 -0.153 0.000 2.802 284 F HA 0.002 4.565 4.527 0.061 0.000 0.300 284 F C 1.811 177.533 175.800 -0.129 0.000 1.168 284 F CA 0.251 58.136 58.000 -0.191 0.000 1.433 284 F CB -0.784 38.061 39.000 -0.259 0.000 1.115 284 F HN 0.041 nan 8.300 nan 0.000 0.582 285 N N -0.840 117.850 118.700 -0.017 0.000 2.398 285 N HA -0.075 4.701 4.740 0.060 0.000 0.188 285 N C -0.294 175.201 175.510 -0.025 0.000 1.122 285 N CA 0.273 53.315 53.050 -0.013 0.000 0.866 285 N CB -0.354 38.118 38.487 -0.025 0.000 0.970 285 N HN 0.103 nan 8.380 nan 0.000 0.462 286 D N 0.578 120.949 120.400 -0.047 0.000 2.317 286 D HA 0.049 4.725 4.640 0.060 0.000 0.234 286 D C 0.899 177.183 176.300 -0.027 0.000 1.112 286 D CA -0.520 53.457 54.000 -0.038 0.000 0.840 286 D CB 2.137 42.909 40.800 -0.047 0.000 1.078 286 D HN -0.165 nan 8.370 nan 0.000 0.486 287 V N 5.790 125.698 119.914 -0.010 0.000 2.469 287 V HA -0.239 3.917 4.120 0.060 0.000 0.251 287 V C 2.101 178.183 176.094 -0.020 0.000 1.064 287 V CA 1.825 64.121 62.300 -0.006 0.000 1.066 287 V CB -0.201 31.628 31.823 0.011 0.000 0.667 287 V HN 0.531 nan 8.190 nan 0.000 0.461 288 R N -0.719 119.772 120.500 -0.016 0.000 2.096 288 R HA -0.107 4.269 4.340 0.060 0.000 0.235 288 R C 2.149 178.422 176.300 -0.045 0.000 1.127 288 R CA 1.622 57.712 56.100 -0.016 0.000 0.968 288 R CB -0.621 29.682 30.300 0.005 0.000 0.861 288 R HN 0.494 nan 8.270 nan 0.000 0.440 289 V N 1.312 121.187 119.914 -0.065 0.000 2.307 289 V HA -0.232 3.924 4.120 0.060 0.000 0.245 289 V C 2.309 178.318 176.094 -0.141 0.000 1.045 289 V CA 1.759 63.976 62.300 -0.139 0.000 1.024 289 V CB -0.509 31.189 31.823 -0.208 0.000 0.651 289 V HN 0.308 nan 8.190 nan 0.000 0.449 290 R N -0.076 120.373 120.500 -0.085 0.000 2.081 290 R HA -0.134 4.242 4.340 0.060 0.000 0.235 290 R C 2.361 178.606 176.300 -0.093 0.000 1.131 290 R CA 1.889 57.947 56.100 -0.069 0.000 0.960 290 R CB -0.937 29.344 30.300 -0.032 0.000 0.856 290 R HN 0.474 nan 8.270 nan 0.000 0.436 291 T N 1.220 115.719 114.554 -0.092 0.000 2.746 291 T HA -0.121 4.265 4.350 0.060 0.000 0.267 291 T C 2.019 176.645 174.700 -0.124 0.000 1.039 291 T CA 1.405 63.432 62.100 -0.122 0.000 1.142 291 T CB -0.225 68.591 68.868 -0.086 0.000 0.866 291 T HN 0.399 nan 8.240 nan 0.000 0.444 292 A N 1.291 124.050 122.820 -0.102 0.000 1.902 292 A HA -0.007 4.349 4.320 0.060 0.000 0.217 292 A C 2.303 179.819 177.584 -0.114 0.000 1.181 292 A CA 1.233 53.214 52.037 -0.093 0.000 0.623 292 A CB -0.861 18.072 19.000 -0.112 0.000 0.818 292 A HN 0.475 nan 8.150 nan 0.000 0.443 293 L N -0.720 120.381 121.223 -0.202 0.000 2.046 293 L HA -0.200 4.176 4.340 0.060 0.000 0.208 293 L C 2.665 179.642 176.870 0.179 0.000 1.077 293 L CA 1.939 56.627 54.840 -0.253 0.000 0.747 293 L CB -0.416 41.372 42.059 -0.451 0.000 0.896 293 L HN 0.491 nan 8.230 nan 0.000 0.432 294 K N 0.660 121.081 120.400 0.035 0.000 2.025 294 K HA -0.160 4.196 4.320 0.060 0.000 0.207 294 K C 2.119 178.660 176.600 -0.099 0.000 1.049 294 K CA 1.267 57.546 56.287 -0.014 0.000 0.933 294 K CB -0.014 32.354 32.500 -0.220 0.000 0.714 294 K HN 0.241 nan 8.250 nan 0.000 0.438 295 L N 0.215 121.341 121.223 -0.161 0.000 2.109 295 L HA -0.039 4.337 4.340 0.060 0.000 0.207 295 L C 2.510 179.449 176.870 0.115 0.000 1.086 295 L CA 0.917 55.696 54.840 -0.102 0.000 0.760 295 L CB -0.380 41.638 42.059 -0.068 0.000 0.910 295 L HN 0.249 nan 8.230 nan 0.000 0.437 296 A N -0.129 122.804 122.820 0.188 0.000 2.119 296 A HA -0.020 4.336 4.320 0.060 0.000 0.217 296 A C 1.243 179.029 177.584 0.336 0.000 1.153 296 A CA 0.095 52.295 52.037 0.273 0.000 0.692 296 A CB -0.378 18.788 19.000 0.276 0.000 0.799 296 A HN 0.303 nan 8.150 nan 0.000 0.458 297 L N 0.877 122.328 121.223 0.381 0.000 2.462 297 L HA 0.098 4.474 4.340 0.060 0.000 0.272 297 L C -0.528 176.415 176.870 0.122 0.000 1.166 297 L CA -0.282 54.633 54.840 0.126 0.000 0.880 297 L CB 0.469 42.592 42.059 0.107 0.000 1.142 297 L HN 0.146 nan 8.230 nan 0.000 0.473 298 D N 4.791 125.228 120.400 0.060 0.000 2.456 298 D HA 0.147 4.822 4.640 0.060 0.000 0.219 298 D C 1.051 177.395 176.300 0.072 0.000 1.126 298 D CA -0.237 53.812 54.000 0.082 0.000 0.890 298 D CB 0.849 41.682 40.800 0.056 0.000 1.025 298 D HN 0.545 nan 8.370 nan 0.000 0.511 299 R N 2.224 122.802 120.500 0.130 0.000 2.120 299 R HA -0.132 4.244 4.340 0.060 0.000 0.234 299 R C 1.401 177.750 176.300 0.081 0.000 1.123 299 R CA 1.386 57.566 56.100 0.135 0.000 0.975 299 R CB 0.035 30.478 30.300 0.238 0.000 0.866 299 R HN 0.399 nan 8.270 nan 0.000 0.446 300 D N 0.626 121.060 120.400 0.057 0.000 2.117 300 D HA -0.109 4.567 4.640 0.060 0.000 0.198 300 D C 1.695 177.999 176.300 0.007 0.000 0.982 300 D CA 1.025 55.039 54.000 0.024 0.000 0.828 300 D CB 0.080 40.885 40.800 0.007 0.000 0.967 300 D HN 0.140 nan 8.370 nan 0.000 0.464 301 I N 0.149 120.724 120.570 0.007 0.000 2.179 301 I HA -0.229 3.977 4.170 0.060 0.000 0.242 301 I C 2.313 178.414 176.117 -0.027 0.000 1.088 301 I CA 0.779 62.073 61.300 -0.010 0.000 1.357 301 I CB -0.225 37.769 38.000 -0.011 0.000 1.051 301 I HN 0.142 nan 8.210 nan 0.000 0.409 302 I N -0.033 120.523 120.570 -0.022 0.000 2.113 302 I HA -0.267 3.939 4.170 0.060 0.000 0.238 302 I C 2.515 178.589 176.117 -0.073 0.000 1.070 302 I CA 1.387 62.663 61.300 -0.040 0.000 1.332 302 I CB -0.386 37.609 38.000 -0.008 0.000 1.044 302 I HN 0.006 nan 8.210 nan 0.000 0.402 303 V N 1.156 121.037 119.914 -0.054 0.000 2.307 303 V HA -0.264 3.892 4.120 0.060 0.000 0.245 303 V C 1.674 177.695 176.094 -0.121 0.000 1.045 303 V CA 2.500 64.722 62.300 -0.130 0.000 1.024 303 V CB -0.916 30.870 31.823 -0.062 0.000 0.651 303 V HN 0.486 nan 8.190 nan 0.000 0.449 304 N N -0.991 117.672 118.700 -0.062 0.000 2.388 304 N HA 0.033 4.809 4.740 0.060 0.000 0.176 304 N C 1.665 177.149 175.510 -0.043 0.000 1.062 304 N CA 0.260 53.280 53.050 -0.049 0.000 0.895 304 N CB 0.184 38.657 38.487 -0.025 0.000 1.018 304 N HN 0.442 nan 8.380 nan 0.000 0.456 305 K N 0.391 120.766 120.400 -0.042 0.000 2.161 305 K HA 0.095 4.451 4.320 0.060 0.000 0.205 305 K C 2.037 178.610 176.600 -0.046 0.000 1.035 305 K CA 0.697 56.963 56.287 -0.035 0.000 0.970 305 K CB -0.222 32.263 32.500 -0.026 0.000 0.866 305 K HN -0.002 nan 8.250 nan 0.000 0.461 306 V N 0.958 120.837 119.914 -0.058 0.000 2.591 306 V HA -0.066 4.090 4.120 0.060 0.000 0.249 306 V C 1.929 177.969 176.094 -0.089 0.000 1.053 306 V CA 1.655 63.915 62.300 -0.067 0.000 1.068 306 V CB 0.018 31.801 31.823 -0.067 0.000 0.689 306 V HN 0.224 nan 8.190 nan 0.000 0.462 307 K N 0.197 120.520 120.400 -0.128 0.000 2.240 307 K HA 0.109 4.465 4.320 0.060 0.000 0.202 307 K C 1.085 177.589 176.600 -0.159 0.000 1.053 307 K CA 0.570 56.747 56.287 -0.183 0.000 0.973 307 K CB -0.041 32.279 32.500 -0.299 0.000 0.924 307 K HN 0.543 nan 8.250 nan 0.000 0.477 308 N N 1.625 120.240 118.700 -0.141 0.000 2.689 308 N HA -0.218 4.558 4.740 0.060 0.000 0.263 308 N C -0.648 174.843 175.510 -0.030 0.000 0.987 308 N CA 0.494 53.498 53.050 -0.077 0.000 0.782 308 N CB -0.395 38.081 38.487 -0.018 0.000 0.903 308 N HN 0.478 nan 8.380 nan 0.000 0.547 309 Q N -0.615 119.091 119.800 -0.157 0.000 2.171 309 Q HA 0.227 4.603 4.340 0.060 0.000 0.218 309 Q C 1.247 177.202 176.000 -0.075 0.000 0.822 309 Q CA 0.455 56.161 55.803 -0.161 0.000 0.987 309 Q CB 0.813 29.152 28.738 -0.666 0.000 1.144 309 Q HN 0.608 nan 8.270 nan 0.000 0.494 310 G N 1.101 109.856 108.800 -0.076 0.000 2.144 310 G HA2 -0.164 3.832 3.960 0.060 0.000 0.218 310 G HA3 -0.164 3.832 3.960 0.060 0.000 0.218 310 G C -0.306 174.546 174.900 -0.080 0.000 0.988 310 G CA -0.313 44.759 45.100 -0.046 0.000 0.659 310 G HN 0.285 nan 8.290 nan 0.000 0.522 311 D N 0.085 120.366 120.400 -0.197 0.000 2.357 311 D HA 0.472 5.148 4.640 0.060 0.000 0.242 311 D C 0.243 176.512 176.300 -0.052 0.000 1.153 311 D CA 0.190 54.067 54.000 -0.204 0.000 0.918 311 D CB 1.413 41.767 40.800 -0.743 0.000 1.181 311 D HN 0.076 nan 8.370 nan 0.000 0.435 312 L N 1.986 123.276 121.223 0.113 0.000 2.322 312 L HA 0.322 4.698 4.340 0.060 0.000 0.281 312 L C -2.314 174.668 176.870 0.186 0.000 1.014 312 L CA -1.899 53.060 54.840 0.199 0.000 0.815 312 L CB 1.193 43.456 42.059 0.340 0.000 1.247 312 L HN 0.039 nan 8.230 nan 0.000 0.421 313 P HA 0.092 nan 4.420 nan 0.000 0.261 313 P C -0.977 176.389 177.300 0.109 0.000 1.173 313 P CA 0.139 63.392 63.100 0.256 0.000 0.760 313 P CB 0.546 32.491 31.700 0.409 0.000 0.783 314 A N 3.510 126.226 122.820 -0.173 0.000 2.324 314 A HA 0.554 4.910 4.320 0.060 0.000 0.330 314 A C -0.382 177.036 177.584 -0.276 0.000 1.165 314 A CA -0.375 51.249 52.037 -0.688 0.000 0.813 314 A CB 0.368 18.761 19.000 -1.012 0.000 1.197 314 A HN 0.705 nan 8.150 nan 0.000 0.484 315 Y N 0.205 120.300 120.300 -0.341 0.000 2.563 315 Y HA 0.471 5.057 4.550 0.060 0.000 0.250 315 Y C 0.303 176.176 175.900 -0.045 0.000 1.126 315 Y CA -0.128 57.776 58.100 -0.328 0.000 1.231 315 Y CB -0.424 37.327 38.460 -1.182 0.000 1.288 315 Y HN 0.648 nan 8.280 nan 0.000 0.537 316 S N -1.754 113.802 115.700 -0.239 0.000 2.720 316 S HA 0.355 4.861 4.470 0.060 0.000 0.287 316 S C -0.304 174.295 174.600 -0.002 0.000 1.168 316 S CA -0.495 57.660 58.200 -0.075 0.000 0.832 316 S CB 1.397 64.478 63.200 -0.197 0.000 1.166 316 S HN 0.123 nan 8.310 nan 0.000 0.493 317 Y N 1.743 121.941 120.300 -0.169 0.000 2.239 317 Y HA 0.312 4.899 4.550 0.063 0.000 0.293 317 Y C 1.131 176.849 175.900 -0.305 0.000 1.126 317 Y CA 1.099 59.079 58.100 -0.199 0.000 1.128 317 Y CB -0.817 37.514 38.460 -0.216 0.000 1.066 317 Y HN 0.701 nan 8.280 nan 0.000 0.516 318 T N 5.303 119.567 114.554 -0.483 0.000 2.867 318 T HA 0.135 4.521 4.350 0.060 0.000 0.297 318 T C -2.584 171.556 174.700 -0.932 0.000 0.989 318 T CA -0.839 60.640 62.100 -1.035 0.000 1.159 318 T CB 0.703 69.216 68.868 -0.591 0.000 0.928 318 T HN 0.088 nan 8.240 nan 0.000 0.538 319 P HA 0.118 nan 4.420 nan 0.000 0.268 319 P C -1.756 174.896 177.300 -1.080 0.000 1.204 319 P CA -1.420 60.924 63.100 -1.260 0.000 0.768 319 P CB 0.223 31.066 31.700 -1.428 0.000 0.842 320 P HA -0.113 nan 4.420 nan 0.000 0.230 320 P C 0.412 177.561 177.300 -0.252 0.000 1.158 320 P CA 1.379 64.214 63.100 -0.442 0.000 0.769 320 P CB -0.371 31.179 31.700 -0.250 0.000 0.807 321 Y N -2.823 117.289 120.300 -0.312 0.000 2.524 321 Y HA 0.414 4.999 4.550 0.057 0.000 0.266 321 Y C 0.455 176.257 175.900 -0.163 0.000 1.180 321 Y CA -0.874 57.114 58.100 -0.187 0.000 1.244 321 Y CB -1.339 37.033 38.460 -0.148 0.000 1.125 321 Y HN -0.339 nan 8.280 nan 0.000 0.524 322 T N 2.262 116.561 114.554 -0.425 0.000 2.930 322 T HA -0.086 4.300 4.350 0.060 0.000 0.306 322 T C -0.161 174.448 174.700 -0.152 0.000 1.045 322 T CA -0.156 61.756 62.100 -0.314 0.000 1.134 322 T CB 0.336 68.941 68.868 -0.439 0.000 0.961 322 T HN 0.289 nan 8.240 nan 0.000 0.545 323 D N 1.301 121.650 120.400 -0.085 0.000 2.389 323 D HA 0.210 4.886 4.640 0.060 0.000 0.263 323 D C 1.253 177.529 176.300 -0.039 0.000 1.255 323 D CA 1.300 55.284 54.000 -0.027 0.000 0.914 323 D CB -0.326 40.483 40.800 0.014 0.000 1.116 323 D HN 0.857 nan 8.370 nan 0.000 0.502 324 G N 2.463 111.260 108.800 -0.006 0.000 2.184 324 G HA2 -0.080 3.916 3.960 0.060 0.000 0.206 324 G HA3 -0.080 3.916 3.960 0.060 0.000 0.206 324 G C 0.302 175.232 174.900 0.051 0.000 0.995 324 G CA 0.115 45.241 45.100 0.043 0.000 0.651 324 G HN 0.903 nan 8.290 nan 0.000 0.511 325 A N 0.394 123.192 122.820 -0.035 0.000 2.320 325 A HA 0.733 5.089 4.320 0.060 0.000 0.287 325 A C 0.453 178.026 177.584 -0.019 0.000 1.181 325 A CA 0.079 52.083 52.037 -0.055 0.000 0.831 325 A CB 0.472 19.362 19.000 -0.184 0.000 1.102 325 A HN 0.307 nan 8.150 nan 0.000 0.513 326 K N 3.678 124.083 120.400 0.010 0.000 3.029 326 K HA 0.301 4.657 4.320 0.060 0.000 0.169 326 K C -1.112 175.500 176.600 0.020 0.000 1.090 326 K CA -0.051 56.244 56.287 0.013 0.000 0.883 326 K CB 0.702 33.212 32.500 0.017 0.000 1.080 326 K HN 0.688 nan 8.250 nan 0.000 0.613 327 L N 1.001 122.237 121.223 0.022 0.000 2.418 327 L HA 0.376 4.752 4.340 0.060 0.000 0.265 327 L C 0.350 177.245 176.870 0.043 0.000 1.143 327 L CA -1.076 53.794 54.840 0.051 0.000 0.809 327 L CB 1.069 43.180 42.059 0.086 0.000 1.124 327 L HN -0.043 nan 8.230 nan 0.000 0.456 328 V N 1.715 121.644 119.914 0.025 0.000 2.364 328 V HA 0.087 4.243 4.120 0.060 0.000 0.272 328 V C 0.396 176.409 176.094 -0.134 0.000 1.036 328 V CA -0.496 61.780 62.300 -0.040 0.000 0.880 328 V CB 1.169 32.978 31.823 -0.022 0.000 0.991 328 V HN 0.743 nan 8.190 nan 0.000 0.460 329 E N 8.410 128.420 120.200 -0.317 0.000 2.299 329 E HA 0.172 4.558 4.350 0.060 0.000 0.272 329 E C -2.129 174.181 176.600 -0.483 0.000 1.043 329 E CA -1.409 54.551 56.400 -0.733 0.000 0.895 329 E CB 0.924 30.166 29.700 -0.762 0.000 1.011 329 E HN 0.459 nan 8.360 nan 0.000 0.432 330 P HA -0.007 nan 4.420 nan 0.000 0.272 330 P C 0.218 177.227 177.300 -0.485 0.000 1.230 330 P CA -0.126 62.722 63.100 -0.421 0.000 0.788 330 P CB 0.848 32.286 31.700 -0.437 0.000 0.949 331 E N 1.289 121.312 120.200 -0.295 0.000 2.110 331 E HA -0.136 4.250 4.350 0.060 0.000 0.193 331 E C 1.917 178.090 176.600 -0.711 0.000 0.988 331 E CA 1.308 57.553 56.400 -0.259 0.000 0.804 331 E CB -0.569 29.150 29.700 0.032 0.000 0.745 331 E HN 0.703 nan 8.360 nan 0.000 0.458 332 W N -0.005 120.699 121.300 -0.993 0.000 2.350 332 W HA -0.187 4.509 4.660 0.060 0.000 0.289 332 W C 1.698 177.836 176.519 -0.635 0.000 1.215 332 W CA 0.397 56.823 57.345 -1.530 0.000 1.236 332 W CB -1.239 27.642 29.460 -0.966 0.000 1.130 332 W HN -0.034 nan 8.180 nan 0.000 0.541 333 F N 2.740 122.068 119.950 -1.037 0.000 2.407 333 F HA 0.006 4.569 4.527 0.060 0.000 0.299 333 F C 2.196 177.819 175.800 -0.296 0.000 1.097 333 F CA 1.551 59.113 58.000 -0.731 0.000 1.422 333 F CB -0.209 38.164 39.000 -1.045 0.000 1.067 333 F HN -0.237 nan 8.300 nan 0.000 0.539 334 K N -0.895 119.353 120.400 -0.252 0.000 2.314 334 K HA -0.060 4.296 4.320 0.060 0.000 0.198 334 K C 0.293 176.950 176.600 0.095 0.000 1.045 334 K CA -0.023 56.200 56.287 -0.107 0.000 0.988 334 K CB -0.134 32.354 32.500 -0.020 0.000 0.783 334 K HN 0.060 nan 8.250 nan 0.000 0.484 335 W N 2.336 123.636 121.300 0.001 0.000 1.979 335 W HA 0.010 4.706 4.660 0.061 0.000 0.359 335 W C 1.203 177.731 176.519 0.014 0.000 1.354 335 W CA -1.179 56.188 57.345 0.037 0.000 1.359 335 W CB -0.495 29.029 29.460 0.106 0.000 1.248 335 W HN -0.057 nan 8.180 nan 0.000 0.641 336 S N 0.020 115.887 115.700 0.279 0.000 2.632 336 S HA 0.090 4.596 4.470 0.060 0.000 0.267 336 S C 0.751 175.471 174.600 0.199 0.000 1.276 336 S CA -0.407 57.888 58.200 0.157 0.000 0.998 336 S CB 1.408 64.662 63.200 0.091 0.000 0.953 336 S HN 0.410 nan 8.310 nan 0.000 0.547 337 Q N 0.494 120.378 119.800 0.139 0.000 2.167 337 Q HA -0.136 4.240 4.340 0.060 0.000 0.202 337 Q C 2.236 178.323 176.000 0.145 0.000 0.970 337 Q CA 1.936 57.831 55.803 0.153 0.000 0.855 337 Q CB -0.500 28.303 28.738 0.109 0.000 0.911 337 Q HN 0.901 nan 8.270 nan 0.000 0.438 338 Q N 0.138 120.000 119.800 0.104 0.000 2.061 338 Q HA -0.262 4.114 4.340 0.060 0.000 0.204 338 Q C 1.967 178.015 176.000 0.080 0.000 0.984 338 Q CA 1.943 57.792 55.803 0.077 0.000 0.846 338 Q CB -0.203 28.562 28.738 0.045 0.000 0.902 338 Q HN 0.374 nan 8.270 nan 0.000 0.421 339 K N 0.001 120.451 120.400 0.084 0.000 2.097 339 K HA -0.153 4.203 4.320 0.060 0.000 0.206 339 K C 2.170 178.878 176.600 0.180 0.000 1.049 339 K CA 1.183 57.489 56.287 0.032 0.000 0.933 339 K CB 0.018 32.456 32.500 -0.103 0.000 0.717 339 K HN 0.174 nan 8.250 nan 0.000 0.442 340 R N 0.322 121.042 120.500 0.366 0.000 2.081 340 R HA -0.065 4.311 4.340 0.060 0.000 0.235 340 R C 2.094 178.533 176.300 0.232 0.000 1.131 340 R CA 1.490 57.838 56.100 0.414 0.000 0.960 340 R CB -0.350 30.176 30.300 0.375 0.000 0.856 340 R HN 0.284 nan 8.270 nan 0.000 0.436 341 N N 1.085 119.887 118.700 0.170 0.000 2.069 341 N HA -0.186 4.590 4.740 0.060 0.000 0.191 341 N C 1.584 177.151 175.510 0.095 0.000 1.031 341 N CA 1.486 54.609 53.050 0.123 0.000 0.852 341 N CB -0.292 38.256 38.487 0.102 0.000 1.018 341 N HN 0.369 nan 8.380 nan 0.000 0.423 342 E N 0.459 120.704 120.200 0.075 0.000 2.058 342 E HA -0.220 4.166 4.350 0.060 0.000 0.194 342 E C 1.811 178.444 176.600 0.055 0.000 0.997 342 E CA 1.139 57.566 56.400 0.046 0.000 0.801 342 E CB -0.078 29.630 29.700 0.014 0.000 0.746 342 E HN 0.352 nan 8.360 nan 0.000 0.450 343 E N 1.028 121.279 120.200 0.084 0.000 2.085 343 E HA -0.207 4.179 4.350 0.060 0.000 0.194 343 E C 1.854 178.508 176.600 0.091 0.000 0.994 343 E CA 1.508 57.973 56.400 0.109 0.000 0.801 343 E CB -0.228 29.609 29.700 0.228 0.000 0.743 343 E HN 0.249 nan 8.360 nan 0.000 0.453 344 A N 0.787 123.661 122.820 0.090 0.000 1.858 344 A HA -0.217 4.139 4.320 0.060 0.000 0.216 344 A C 2.118 179.719 177.584 0.029 0.000 1.190 344 A CA 1.941 54.006 52.037 0.046 0.000 0.617 344 A CB -0.520 18.511 19.000 0.051 0.000 0.827 344 A HN 0.229 nan 8.150 nan 0.000 0.443 345 K N -0.347 120.078 120.400 0.041 0.000 2.032 345 K HA -0.199 4.157 4.320 0.060 0.000 0.209 345 K C 2.253 178.874 176.600 0.035 0.000 1.048 345 K CA 1.726 58.033 56.287 0.034 0.000 0.927 345 K CB -0.193 32.330 32.500 0.038 0.000 0.712 345 K HN 0.526 nan 8.250 nan 0.000 0.441 346 K N 1.328 121.750 120.400 0.037 0.000 2.032 346 K HA -0.171 4.185 4.320 0.060 0.000 0.209 346 K C 2.051 178.673 176.600 0.036 0.000 1.048 346 K CA 1.362 57.669 56.287 0.034 0.000 0.927 346 K CB -0.104 32.415 32.500 0.033 0.000 0.712 346 K HN 0.058 nan 8.250 nan 0.000 0.441 347 L N 0.847 122.091 121.223 0.036 0.000 2.093 347 L HA -0.146 4.230 4.340 0.060 0.000 0.208 347 L C 2.454 179.349 176.870 0.042 0.000 1.085 347 L CA 0.705 55.564 54.840 0.032 0.000 0.755 347 L CB -0.283 41.788 42.059 0.021 0.000 0.904 347 L HN 0.241 nan 8.230 nan 0.000 0.435 348 L N -0.454 120.794 121.223 0.041 0.000 2.093 348 L HA -0.155 4.221 4.340 0.060 0.000 0.208 348 L C 2.855 179.815 176.870 0.151 0.000 1.085 348 L CA 1.144 56.038 54.840 0.090 0.000 0.755 348 L CB -0.588 41.479 42.059 0.013 0.000 0.904 348 L HN 0.270 nan 8.230 nan 0.000 0.435 349 A N -0.055 122.817 122.820 0.086 0.000 1.902 349 A HA -0.238 4.118 4.320 0.060 0.000 0.217 349 A C 2.068 179.678 177.584 0.043 0.000 1.181 349 A CA 1.637 53.715 52.037 0.068 0.000 0.623 349 A CB -0.423 18.602 19.000 0.042 0.000 0.818 349 A HN 0.438 nan 8.150 nan 0.000 0.443 350 E N -0.349 119.873 120.200 0.038 0.000 2.110 350 E HA -0.110 4.276 4.350 0.060 0.000 0.193 350 E C 2.077 178.683 176.600 0.009 0.000 0.988 350 E CA 0.911 57.322 56.400 0.018 0.000 0.804 350 E CB -0.261 29.450 29.700 0.019 0.000 0.745 350 E HN 0.623 nan 8.360 nan 0.000 0.458 351 A N -0.004 122.846 122.820 0.049 0.000 2.216 351 A HA 0.102 4.458 4.320 0.060 0.000 0.214 351 A C 1.745 179.255 177.584 -0.123 0.000 1.160 351 A CA 1.131 53.192 52.037 0.041 0.000 0.725 351 A CB -0.307 18.818 19.000 0.208 0.000 0.784 351 A HN 0.383 nan 8.150 nan 0.000 0.472 352 G N -2.778 105.932 108.800 -0.150 0.000 2.168 352 G HA2 -0.180 3.816 3.960 0.060 0.000 0.197 352 G HA3 -0.180 3.816 3.960 0.060 0.000 0.197 352 G C -0.062 174.571 174.900 -0.446 0.000 0.997 352 G CA -0.148 44.764 45.100 -0.314 0.000 0.658 352 G HN 0.300 nan 8.290 nan 0.000 0.513 353 F N 1.891 121.815 119.950 -0.044 0.000 2.385 353 F HA 0.664 5.227 4.527 0.060 0.000 0.336 353 F C 1.124 176.909 175.800 -0.025 0.000 1.100 353 F CA 0.613 58.591 58.000 -0.038 0.000 1.116 353 F CB 1.840 40.813 39.000 -0.044 0.000 1.166 353 F HN 0.237 nan 8.300 nan 0.000 0.511 354 T N -1.302 113.343 114.554 0.152 0.000 2.804 354 T HA 0.637 5.023 4.350 0.060 0.000 0.290 354 T C 0.646 175.393 174.700 0.079 0.000 1.099 354 T CA -0.345 61.803 62.100 0.081 0.000 1.011 354 T CB 1.329 70.214 68.868 0.029 0.000 1.291 354 T HN 0.544 nan 8.240 nan 0.000 0.523 355 A N 0.190 123.039 122.820 0.049 0.000 1.933 355 A HA -0.020 4.336 4.320 0.060 0.000 0.218 355 A C 1.880 179.488 177.584 0.039 0.000 1.175 355 A CA 2.246 54.308 52.037 0.041 0.000 0.628 355 A CB -1.241 17.776 19.000 0.028 0.000 0.814 355 A HN 0.924 nan 8.150 nan 0.000 0.444 356 D N -1.115 119.304 120.400 0.032 0.000 2.289 356 D HA 0.015 4.691 4.640 0.060 0.000 0.207 356 D C 0.594 176.915 176.300 0.034 0.000 0.966 356 D CA 0.786 54.801 54.000 0.026 0.000 0.868 356 D CB 0.057 40.864 40.800 0.013 0.000 0.943 356 D HN 0.288 nan 8.370 nan 0.000 0.514 357 K N 1.142 121.573 120.400 0.051 0.000 2.954 357 K HA 0.240 4.596 4.320 0.060 0.000 0.171 357 K C -2.588 174.124 176.600 0.186 0.000 1.079 357 K CA -1.442 54.890 56.287 0.074 0.000 0.908 357 K CB 2.131 34.639 32.500 0.012 0.000 1.142 357 K HN 0.189 nan 8.250 nan 0.000 0.613 358 P HA 0.057 nan 4.420 nan 0.000 0.277 358 P C -0.505 176.902 177.300 0.178 0.000 1.276 358 P CA -0.767 62.432 63.100 0.166 0.000 0.788 358 P CB 0.755 32.493 31.700 0.064 0.000 1.114 359 L N 0.463 121.637 121.223 -0.082 0.000 2.265 359 L HA 0.433 4.809 4.340 0.060 0.000 0.288 359 L C -0.637 176.200 176.870 -0.055 0.000 1.058 359 L CA 0.596 55.252 54.840 -0.306 0.000 0.809 359 L CB 0.036 41.643 42.059 -0.754 0.000 1.179 359 L HN 0.260 nan 8.230 nan 0.000 0.429 360 T N 6.682 121.268 114.554 0.052 0.000 2.881 360 T HA 0.745 5.131 4.350 0.060 0.000 0.290 360 T C -0.924 173.881 174.700 0.175 0.000 1.000 360 T CA -0.140 61.968 62.100 0.015 0.000 0.978 360 T CB 0.866 69.742 68.868 0.013 0.000 0.997 360 T HN 0.488 nan 8.240 nan 0.000 0.443 361 F N -0.469 119.523 119.950 0.070 0.000 2.779 361 F HA 0.684 5.246 4.527 0.060 0.000 0.316 361 F C -1.341 174.529 175.800 0.116 0.000 1.164 361 F CA -1.372 56.711 58.000 0.138 0.000 0.924 361 F CB 0.787 39.979 39.000 0.321 0.000 1.348 361 F HN 0.233 nan 8.300 nan 0.000 0.467 362 D N 1.756 122.365 120.400 0.349 0.000 2.283 362 D HA 0.404 5.079 4.640 0.060 0.000 0.248 362 D C -1.012 175.479 176.300 0.319 0.000 1.072 362 D CA -0.048 54.089 54.000 0.228 0.000 0.929 362 D CB 2.486 43.408 40.800 0.204 0.000 1.182 362 D HN 0.698 nan 8.370 nan 0.000 0.433 363 L N 2.701 124.069 121.223 0.241 0.000 2.388 363 L HA 0.286 4.662 4.340 0.060 0.000 0.267 363 L C -1.414 175.647 176.870 0.318 0.000 0.995 363 L CA -0.888 54.132 54.840 0.301 0.000 0.864 363 L CB 1.104 43.309 42.059 0.242 0.000 1.216 363 L HN 0.163 nan 8.230 nan 0.000 0.430 364 L N 6.200 127.610 121.223 0.312 0.000 2.292 364 L HA 0.543 4.919 4.340 0.060 0.000 0.284 364 L C -1.003 176.082 176.870 0.359 0.000 1.065 364 L CA 0.095 55.092 54.840 0.263 0.000 0.806 364 L CB 1.024 43.198 42.059 0.193 0.000 1.175 364 L HN 0.520 nan 8.230 nan 0.000 0.431 365 Y N 2.686 123.055 120.300 0.114 0.000 2.562 365 Y HA 0.573 5.158 4.550 0.059 0.000 0.345 365 Y C -0.836 174.836 175.900 -0.379 0.000 1.045 365 Y CA -1.504 56.534 58.100 -0.103 0.000 1.028 365 Y CB 0.804 39.267 38.460 0.005 0.000 1.297 365 Y HN 0.721 nan 8.280 nan 0.000 0.463 366 N N 0.819 119.024 118.700 -0.825 0.000 2.514 366 N HA 0.088 4.864 4.740 0.060 0.000 0.277 366 N C -0.608 174.852 175.510 -0.085 0.000 1.126 366 N CA -0.286 52.386 53.050 -0.629 0.000 0.978 366 N CB 1.215 39.287 38.487 -0.691 0.000 1.106 366 N HN 0.804 nan 8.380 nan 0.000 0.461 367 T N 1.331 115.827 114.554 -0.095 0.000 2.656 367 T HA 0.045 4.431 4.350 0.060 0.000 0.258 367 T C 0.277 175.059 174.700 0.138 0.000 1.020 367 T CA 0.679 62.805 62.100 0.044 0.000 1.191 367 T CB -0.490 68.380 68.868 0.003 0.000 1.004 367 T HN 0.727 nan 8.240 nan 0.000 0.498 368 S N 2.025 117.858 115.700 0.221 0.000 2.606 368 S HA 0.168 4.673 4.470 0.060 0.000 0.290 368 S C 0.309 174.942 174.600 0.054 0.000 1.103 368 S CA -0.852 57.406 58.200 0.097 0.000 0.870 368 S CB 1.259 64.494 63.200 0.059 0.000 1.077 368 S HN 0.560 nan 8.310 nan 0.000 0.448 369 D N 1.760 122.149 120.400 -0.020 0.000 2.084 369 D HA -0.085 4.591 4.640 0.060 0.000 0.194 369 D C 1.940 178.189 176.300 -0.086 0.000 0.990 369 D CA 1.570 55.549 54.000 -0.034 0.000 0.826 369 D CB -0.066 40.709 40.800 -0.041 0.000 0.971 369 D HN 0.448 nan 8.370 nan 0.000 0.453 370 L N 1.387 122.516 121.223 -0.157 0.000 1.989 370 L HA -0.206 4.170 4.340 0.060 0.000 0.211 370 L C 2.259 179.032 176.870 -0.161 0.000 1.071 370 L CA 1.911 56.630 54.840 -0.201 0.000 0.749 370 L CB -0.830 41.053 42.059 -0.293 0.000 0.890 370 L HN 0.105 nan 8.230 nan 0.000 0.431 371 H N -0.197 118.879 119.070 0.010 0.000 2.389 371 H HA -0.134 4.457 4.556 0.059 0.000 0.299 371 H C 2.196 177.304 175.328 -0.366 0.000 1.081 371 H CA 1.549 57.578 56.048 -0.031 0.000 1.345 371 H CB -0.244 29.566 29.762 0.079 0.000 1.393 371 H HN 0.466 nan 8.280 nan 0.000 0.520 372 K N 1.555 121.755 120.400 -0.333 0.000 2.001 372 K HA -0.128 4.228 4.320 0.060 0.000 0.208 372 K C 2.002 178.445 176.600 -0.262 0.000 1.048 372 K CA 1.127 57.090 56.287 -0.540 0.000 0.932 372 K CB 0.115 32.516 32.500 -0.164 0.000 0.715 372 K HN 0.127 nan 8.250 nan 0.000 0.437 373 K N 0.641 120.955 120.400 -0.143 0.000 2.063 373 K HA -0.135 4.221 4.320 0.060 0.000 0.208 373 K C 2.214 178.757 176.600 -0.095 0.000 1.048 373 K CA 1.561 57.788 56.287 -0.100 0.000 0.928 373 K CB -0.173 32.279 32.500 -0.080 0.000 0.713 373 K HN 0.168 nan 8.250 nan 0.000 0.442 374 L N 0.246 121.424 121.223 -0.076 0.000 2.046 374 L HA -0.190 4.186 4.340 0.060 0.000 0.208 374 L C 2.550 179.401 176.870 -0.031 0.000 1.077 374 L CA 1.153 55.971 54.840 -0.037 0.000 0.747 374 L CB -0.517 41.555 42.059 0.022 0.000 0.896 374 L HN 0.216 nan 8.230 nan 0.000 0.432 375 A N 0.132 122.908 122.820 -0.072 0.000 1.930 375 A HA -0.137 4.219 4.320 0.060 0.000 0.217 375 A C 2.211 179.713 177.584 -0.137 0.000 1.175 375 A CA 1.291 53.262 52.037 -0.109 0.000 0.627 375 A CB -0.583 18.295 19.000 -0.203 0.000 0.815 375 A HN 0.338 nan 8.150 nan 0.000 0.443 376 I N -0.199 120.295 120.570 -0.127 0.000 2.226 376 I HA -0.286 3.920 4.170 0.060 0.000 0.245 376 I C 2.960 179.021 176.117 -0.093 0.000 1.100 376 I CA 1.072 62.319 61.300 -0.088 0.000 1.374 376 I CB -0.290 37.669 38.000 -0.068 0.000 1.057 376 I HN 0.357 nan 8.210 nan 0.000 0.413 377 A N 0.289 123.048 122.820 -0.102 0.000 1.902 377 A HA -0.144 4.212 4.320 0.060 0.000 0.217 377 A C 2.435 179.922 177.584 -0.161 0.000 1.181 377 A CA 1.666 53.640 52.037 -0.105 0.000 0.623 377 A CB -0.957 17.988 19.000 -0.091 0.000 0.818 377 A HN 0.228 nan 8.150 nan 0.000 0.443 378 V N -0.086 119.684 119.914 -0.241 0.000 2.343 378 V HA -0.257 3.899 4.120 0.060 0.000 0.247 378 V C 3.064 178.909 176.094 -0.415 0.000 1.051 378 V CA 1.918 63.929 62.300 -0.481 0.000 1.036 378 V CB -1.215 30.179 31.823 -0.714 0.000 0.654 378 V HN 0.625 nan 8.190 nan 0.000 0.451 379 A N -0.703 121.988 122.820 -0.217 0.000 1.883 379 A HA -0.268 4.088 4.320 0.060 0.000 0.217 379 A C 2.573 180.148 177.584 -0.014 0.000 1.186 379 A CA 2.423 54.426 52.037 -0.056 0.000 0.624 379 A CB -0.867 18.105 19.000 -0.047 0.000 0.822 379 A HN 0.494 nan 8.150 nan 0.000 0.444 380 S N -0.533 115.140 115.700 -0.046 0.000 2.356 380 S HA -0.121 4.385 4.470 0.060 0.000 0.223 380 S C 1.922 176.524 174.600 0.002 0.000 1.032 380 S CA 1.429 59.618 58.200 -0.018 0.000 1.005 380 S CB -0.530 62.651 63.200 -0.031 0.000 0.867 380 S HN 0.474 nan 8.310 nan 0.000 0.449 381 I N -0.016 120.529 120.570 -0.041 0.000 2.179 381 I HA -0.183 4.023 4.170 0.060 0.000 0.242 381 I C 2.219 178.398 176.117 0.103 0.000 1.088 381 I CA 1.204 62.492 61.300 -0.019 0.000 1.357 381 I CB -0.384 37.544 38.000 -0.120 0.000 1.051 381 I HN 0.424 nan 8.210 nan 0.000 0.409 382 W N 1.472 122.761 121.300 -0.018 0.000 2.388 382 W HA -0.167 4.529 4.660 0.060 0.000 0.294 382 W C 2.679 179.187 176.519 -0.019 0.000 1.212 382 W CA 1.065 58.403 57.345 -0.012 0.000 1.271 382 W CB -0.762 28.688 29.460 -0.016 0.000 1.126 382 W HN 0.104 nan 8.180 nan 0.000 0.535 383 K N 1.164 121.678 120.400 0.190 0.000 2.002 383 K HA -0.193 4.163 4.320 0.060 0.000 0.209 383 K C 2.063 178.710 176.600 0.077 0.000 1.048 383 K CA 1.906 58.248 56.287 0.091 0.000 0.930 383 K CB -0.617 31.912 32.500 0.049 0.000 0.714 383 K HN -0.132 nan 8.250 nan 0.000 0.438 384 K N -0.290 120.154 120.400 0.074 0.000 2.097 384 K HA -0.095 4.261 4.320 0.060 0.000 0.205 384 K C 1.266 177.908 176.600 0.071 0.000 1.050 384 K CA 1.532 57.854 56.287 0.058 0.000 0.938 384 K CB -0.045 32.481 32.500 0.043 0.000 0.718 384 K HN 0.166 nan 8.250 nan 0.000 0.442 385 N N 0.256 119.019 118.700 0.104 0.000 2.368 385 N HA -0.057 4.719 4.740 0.060 0.000 0.176 385 N C 1.173 176.746 175.510 0.105 0.000 1.021 385 N CA 0.610 53.727 53.050 0.111 0.000 0.888 385 N CB 0.248 38.824 38.487 0.149 0.000 0.995 385 N HN 0.131 nan 8.380 nan 0.000 0.437 386 L N -1.095 120.195 121.223 0.111 0.000 3.086 386 L HA 0.433 4.809 4.340 0.060 0.000 0.274 386 L C 0.662 177.549 176.870 0.027 0.000 1.184 386 L CA 0.362 55.236 54.840 0.057 0.000 1.002 386 L CB 0.023 42.100 42.059 0.031 0.000 1.383 386 L HN 0.198 nan 8.230 nan 0.000 0.582 387 G N 0.785 109.609 108.800 0.041 0.000 2.198 387 G HA2 -0.217 3.779 3.960 0.060 0.000 0.260 387 G HA3 -0.217 3.779 3.960 0.060 0.000 0.260 387 G C 0.189 175.086 174.900 -0.004 0.000 1.025 387 G CA 0.540 45.653 45.100 0.022 0.000 0.769 387 G HN 0.841 nan 8.290 nan 0.000 0.507 388 V N -2.834 117.073 119.914 -0.012 0.000 2.612 388 V HA 0.799 4.955 4.120 0.060 0.000 0.301 388 V C -0.013 176.036 176.094 -0.076 0.000 1.046 388 V CA -1.737 60.523 62.300 -0.066 0.000 0.946 388 V CB 1.910 33.672 31.823 -0.101 0.000 1.003 388 V HN 0.194 nan 8.190 nan 0.000 0.459 389 N N 2.411 121.029 118.700 -0.135 0.000 2.399 389 N HA 0.667 5.443 4.740 0.060 0.000 0.295 389 N C -1.088 174.222 175.510 -0.335 0.000 1.048 389 N CA -0.289 52.669 53.050 -0.152 0.000 0.886 389 N CB 2.193 40.628 38.487 -0.088 0.000 1.185 389 N HN 0.632 nan 8.380 nan 0.000 0.487 390 V N 2.180 121.927 119.914 -0.279 0.000 2.735 390 V HA 0.354 4.510 4.120 0.060 0.000 0.310 390 V C -0.629 175.375 176.094 -0.150 0.000 1.061 390 V CA -0.853 61.221 62.300 -0.376 0.000 0.913 390 V CB 2.049 33.679 31.823 -0.321 0.000 1.005 390 V HN 0.621 nan 8.190 nan 0.000 0.428 391 N N 3.827 122.470 118.700 -0.095 0.000 2.446 391 N HA 0.555 5.331 4.740 0.060 0.000 0.265 391 N C -1.092 174.454 175.510 0.061 0.000 0.975 391 N CA -0.603 52.446 53.050 -0.001 0.000 0.928 391 N CB 1.474 39.972 38.487 0.020 0.000 1.160 391 N HN 0.392 nan 8.380 nan 0.000 0.495 392 L N 2.236 123.514 121.223 0.092 0.000 2.416 392 L HA 0.235 4.611 4.340 0.060 0.000 0.272 392 L C 0.128 177.101 176.870 0.172 0.000 1.161 392 L CA 0.509 55.463 54.840 0.190 0.000 0.845 392 L CB 0.326 42.523 42.059 0.231 0.000 1.119 392 L HN 0.545 nan 8.230 nan 0.000 0.464 393 E N 2.765 123.067 120.200 0.169 0.000 2.278 393 E HA 0.322 4.708 4.350 0.060 0.000 0.272 393 E C -1.199 175.236 176.600 -0.276 0.000 0.890 393 E CA -0.852 55.556 56.400 0.012 0.000 0.770 393 E CB 1.612 31.332 29.700 0.034 0.000 1.212 393 E HN 0.561 nan 8.360 nan 0.000 0.415 394 N N 2.656 121.095 118.700 -0.434 0.000 2.456 394 N HA 0.285 5.061 4.740 0.060 0.000 0.296 394 N C -0.673 174.648 175.510 -0.315 0.000 1.102 394 N CA -0.573 52.018 53.050 -0.766 0.000 0.924 394 N CB 1.940 40.003 38.487 -0.708 0.000 1.186 394 N HN 0.460 nan 8.380 nan 0.000 0.492 395 Q N 0.022 119.672 119.800 -0.250 0.000 2.379 395 Q HA 0.249 4.624 4.340 0.060 0.000 0.278 395 Q C -1.024 174.960 176.000 -0.026 0.000 1.068 395 Q CA -0.860 54.903 55.803 -0.068 0.000 0.816 395 Q CB 2.277 31.038 28.738 0.039 0.000 1.387 395 Q HN 0.531 nan 8.270 nan 0.000 0.413 396 E N 1.029 121.247 120.200 0.030 0.000 2.418 396 E HA -0.118 4.268 4.350 0.060 0.000 0.261 396 E C 0.451 177.167 176.600 0.194 0.000 1.070 396 E CA 0.131 56.583 56.400 0.088 0.000 0.931 396 E CB 0.473 30.222 29.700 0.082 0.000 0.954 396 E HN 0.725 nan 8.360 nan 0.000 0.439 397 W N 3.289 124.594 121.300 0.010 0.000 2.290 397 W HA -0.365 4.332 4.660 0.061 0.000 0.328 397 W C 1.876 178.486 176.519 0.151 0.000 1.272 397 W CA 2.129 59.522 57.345 0.080 0.000 1.262 397 W CB -0.066 29.412 29.460 0.030 0.000 1.151 397 W HN 0.577 nan 8.180 nan 0.000 0.473 398 K N -0.527 119.958 120.400 0.142 0.000 2.063 398 K HA -0.202 4.154 4.320 0.060 0.000 0.208 398 K C 1.943 178.522 176.600 -0.035 0.000 1.048 398 K CA 2.401 58.676 56.287 -0.021 0.000 0.928 398 K CB -0.439 32.106 32.500 0.076 0.000 0.713 398 K HN 0.057 nan 8.250 nan 0.000 0.442 399 T N 0.691 115.264 114.554 0.032 0.000 2.777 399 T HA -0.120 4.266 4.350 0.060 0.000 0.266 399 T C 1.341 176.047 174.700 0.010 0.000 1.040 399 T CA 1.156 63.268 62.100 0.019 0.000 1.141 399 T CB -0.359 68.533 68.868 0.040 0.000 0.868 399 T HN 0.300 nan 8.240 nan 0.000 0.444 400 F N 2.144 122.013 119.950 -0.135 0.000 2.095 400 F HA -0.086 4.476 4.527 0.059 0.000 0.298 400 F C 1.831 177.459 175.800 -0.287 0.000 1.104 400 F CA 1.206 59.089 58.000 -0.196 0.000 1.232 400 F CB -0.597 38.310 39.000 -0.156 0.000 0.987 400 F HN 0.059 nan 8.300 nan 0.000 0.475 401 L N -0.236 120.726 121.223 -0.435 0.000 2.093 401 L HA -0.194 4.182 4.340 0.060 0.000 0.208 401 L C 2.173 178.884 176.870 -0.265 0.000 1.085 401 L CA 1.373 55.889 54.840 -0.542 0.000 0.755 401 L CB -0.900 40.870 42.059 -0.481 0.000 0.904 401 L HN 0.062 nan 8.230 nan 0.000 0.435 402 D N -0.421 119.892 120.400 -0.144 0.000 2.117 402 D HA -0.144 4.532 4.640 0.060 0.000 0.197 402 D C 2.204 178.469 176.300 -0.060 0.000 0.987 402 D CA 1.503 55.480 54.000 -0.038 0.000 0.829 402 D CB -0.183 40.597 40.800 -0.033 0.000 0.961 402 D HN 0.201 nan 8.370 nan 0.000 0.460 403 T N 0.778 115.251 114.554 -0.135 0.000 2.684 403 T HA -0.160 4.226 4.350 0.060 0.000 0.267 403 T C 2.002 176.607 174.700 -0.160 0.000 1.036 403 T CA 1.173 63.203 62.100 -0.117 0.000 1.148 403 T CB -0.071 68.716 68.868 -0.134 0.000 0.863 403 T HN 0.165 nan 8.240 nan 0.000 0.436 404 R N -0.002 120.221 120.500 -0.461 0.000 2.081 404 R HA -0.059 4.317 4.340 0.060 0.000 0.235 404 R C 2.508 178.736 176.300 -0.120 0.000 1.131 404 R CA 1.216 56.966 56.100 -0.583 0.000 0.960 404 R CB -0.351 29.379 30.300 -0.950 0.000 0.856 404 R HN 0.517 nan 8.270 nan 0.000 0.436 405 H N 0.703 119.736 119.070 -0.062 0.000 2.387 405 H HA -0.081 4.510 4.556 0.059 0.000 0.299 405 H C 1.970 177.392 175.328 0.157 0.000 1.090 405 H CA 1.343 57.416 56.048 0.042 0.000 1.332 405 H CB 0.123 29.858 29.762 -0.045 0.000 1.386 405 H HN 0.364 nan 8.280 nan 0.000 0.516 406 Q N -0.392 119.518 119.800 0.184 0.000 2.224 406 Q HA -0.012 4.364 4.340 0.060 0.000 0.203 406 Q C 1.234 177.272 176.000 0.063 0.000 0.970 406 Q CA 0.733 56.604 55.803 0.114 0.000 0.865 406 Q CB 0.343 29.119 28.738 0.064 0.000 0.922 406 Q HN 0.637 nan 8.270 nan 0.000 0.445 407 G N 1.338 110.216 108.800 0.130 0.000 2.137 407 G HA2 -0.261 3.735 3.960 0.060 0.000 0.237 407 G HA3 -0.261 3.735 3.960 0.060 0.000 0.237 407 G C 0.320 175.221 174.900 0.003 0.000 1.002 407 G CA 0.500 45.539 45.100 -0.102 0.000 0.702 407 G HN 0.400 nan 8.290 nan 0.000 0.515 408 T N -1.165 113.490 114.554 0.168 0.000 3.540 408 T HA 0.627 5.013 4.350 0.060 0.000 0.269 408 T C -0.030 174.801 174.700 0.218 0.000 1.481 408 T CA 0.025 62.190 62.100 0.108 0.000 1.224 408 T CB -0.687 68.221 68.868 0.067 0.000 1.192 408 T HN 1.628 nan 8.240 nan 0.000 0.756 409 F N -1.565 118.346 119.950 -0.065 0.000 2.741 409 F HA 0.689 5.253 4.527 0.060 0.000 0.313 409 F C -0.985 174.764 175.800 -0.084 0.000 1.153 409 F CA -1.203 56.765 58.000 -0.054 0.000 0.931 409 F CB 0.765 39.722 39.000 -0.072 0.000 1.335 409 F HN -0.117 nan 8.300 nan 0.000 0.460 410 D N 0.675 121.041 120.400 -0.058 0.000 3.032 410 D HA 0.280 4.956 4.640 0.060 0.000 0.280 410 D C -0.383 175.572 176.300 -0.576 0.000 1.381 410 D CA 1.039 54.798 54.000 -0.402 0.000 1.068 410 D CB 0.687 41.443 40.800 -0.075 0.000 1.148 410 D HN 0.246 nan 8.370 nan 0.000 0.401 411 V N 0.519 120.390 119.914 -0.071 0.000 2.656 411 V HA 0.758 4.914 4.120 0.060 0.000 0.307 411 V C -0.742 175.567 176.094 0.359 0.000 1.051 411 V CA -0.906 61.446 62.300 0.087 0.000 0.893 411 V CB 1.839 33.693 31.823 0.053 0.000 0.999 411 V HN 0.325 nan 8.190 nan 0.000 0.426 412 A N 3.915 126.924 122.820 0.316 0.000 2.414 412 A HA 0.795 5.151 4.320 0.060 0.000 0.306 412 A C -0.314 177.380 177.584 0.183 0.000 1.054 412 A CA -0.778 51.367 52.037 0.180 0.000 0.724 412 A CB 1.665 20.499 19.000 -0.276 0.000 1.267 412 A HN 0.756 nan 8.150 nan 0.000 0.418 413 R N 1.158 121.801 120.500 0.239 0.000 2.679 413 R HA 0.510 4.886 4.340 0.060 0.000 0.268 413 R C -0.380 175.724 176.300 -0.326 0.000 1.044 413 R CA 1.069 57.090 56.100 -0.132 0.000 1.105 413 R CB 0.508 30.796 30.300 -0.020 0.000 0.989 413 R HN 1.370 nan 8.270 nan 0.000 0.447 414 A N 1.578 123.923 122.820 -0.792 0.000 2.612 414 A HA 0.654 5.010 4.320 0.060 0.000 0.293 414 A C -1.135 175.969 177.584 -0.801 0.000 1.075 414 A CA -0.156 51.428 52.037 -0.754 0.000 0.680 414 A CB 1.849 20.172 19.000 -1.128 0.000 1.279 414 A HN 0.816 nan 8.150 nan 0.000 0.411 415 G N -0.163 108.477 108.800 -0.266 0.000 2.753 415 G HA2 0.543 4.539 3.960 0.060 0.000 0.295 415 G HA3 0.543 4.539 3.960 0.060 0.000 0.295 415 G C -1.425 173.668 174.900 0.321 0.000 1.437 415 G CA -0.204 44.958 45.100 0.104 0.000 1.094 415 G HN 0.960 nan 8.290 nan 0.000 0.540 416 W N 2.795 124.221 121.300 0.210 0.000 2.656 416 W HA 0.560 5.258 4.660 0.063 0.000 0.327 416 W C -1.179 175.176 176.519 -0.273 0.000 1.041 416 W CA -0.826 56.475 57.345 -0.073 0.000 1.229 416 W CB 2.015 31.366 29.460 -0.183 0.000 1.397 416 W HN 0.538 nan 8.180 nan 0.000 0.479 417 c N 4.094 122.164 118.600 -0.884 0.000 2.456 417 c HA 0.676 5.282 4.570 0.060 0.000 0.325 417 c C 0.868 174.433 174.090 -0.875 0.000 1.217 417 c CA -0.576 55.331 56.329 -0.704 0.000 1.687 417 c CB 0.633 42.785 42.510 -0.596 0.000 2.270 417 c HN 0.710 nan 8.230 nan 0.000 0.499 418 A N 1.983 124.565 122.820 -0.397 0.000 2.520 418 A HA 0.187 4.543 4.320 0.060 0.000 0.235 418 A C 0.820 178.274 177.584 -0.216 0.000 1.065 418 A CA 0.424 52.308 52.037 -0.256 0.000 0.764 418 A CB 0.188 19.175 19.000 -0.021 0.000 1.002 418 A HN 0.938 nan 8.150 nan 0.000 0.502 419 D N -0.853 119.479 120.400 -0.113 0.000 2.380 419 D HA 0.159 4.835 4.640 0.060 0.000 0.212 419 D C -0.187 176.274 176.300 0.268 0.000 1.021 419 D CA 1.359 55.429 54.000 0.117 0.000 0.884 419 D CB 0.188 41.119 40.800 0.218 0.000 1.001 419 D HN 0.701 nan 8.370 nan 0.000 0.506 420 Y N -1.421 118.922 120.300 0.072 0.000 2.562 420 Y HA 0.502 5.086 4.550 0.057 0.000 0.345 420 Y C -0.453 175.446 175.900 -0.002 0.000 1.045 420 Y CA -1.520 56.600 58.100 0.034 0.000 1.028 420 Y CB 0.633 39.102 38.460 0.015 0.000 1.297 420 Y HN -0.405 nan 8.280 nan 0.000 0.463 421 N N 3.011 121.748 118.700 0.060 0.000 2.739 421 N HA 0.161 4.936 4.740 0.060 0.000 0.266 421 N C -1.175 174.277 175.510 -0.098 0.000 1.168 421 N CA 0.398 53.425 53.050 -0.040 0.000 1.055 421 N CB -0.219 38.285 38.487 0.029 0.000 1.393 421 N HN 0.768 nan 8.380 nan 0.000 0.514 422 E N 2.454 122.496 120.200 -0.263 0.000 2.378 422 E HA 0.239 4.625 4.350 0.060 0.000 0.283 422 E C -2.403 173.914 176.600 -0.473 0.000 0.979 422 E CA -1.488 54.719 56.400 -0.322 0.000 0.795 422 E CB 1.794 31.298 29.700 -0.326 0.000 1.221 422 E HN 0.067 nan 8.360 nan 0.000 0.428 423 P HA -0.146 nan 4.420 nan 0.000 0.218 423 P C 1.182 178.105 177.300 -0.629 0.000 1.146 423 P CA 2.167 64.876 63.100 -0.651 0.000 0.813 423 P CB 0.136 31.254 31.700 -0.969 0.000 0.778 424 T N -4.663 109.487 114.554 -0.674 0.000 2.962 424 T HA -0.098 4.288 4.350 0.060 0.000 0.270 424 T C 1.980 176.461 174.700 -0.365 0.000 1.088 424 T CA 1.288 63.156 62.100 -0.386 0.000 1.127 424 T CB -1.154 67.653 68.868 -0.102 0.000 0.883 424 T HN -0.007 nan 8.240 nan 0.000 0.493 425 S N -0.219 115.110 115.700 -0.618 0.000 2.419 425 S HA 0.011 4.517 4.470 0.060 0.000 0.233 425 S C 1.300 175.759 174.600 -0.234 0.000 1.016 425 S CA 0.655 58.467 58.200 -0.646 0.000 0.974 425 S CB -0.579 61.968 63.200 -1.088 0.000 0.786 425 S HN 0.555 nan 8.310 nan 0.000 0.492 426 F N 0.939 120.671 119.950 -0.363 0.000 2.164 426 F HA 0.328 4.889 4.527 0.057 0.000 0.287 426 F C 1.962 177.569 175.800 -0.322 0.000 1.086 426 F CA 0.557 58.284 58.000 -0.455 0.000 1.249 426 F CB -0.563 38.047 39.000 -0.650 0.000 1.059 426 F HN 0.096 nan 8.300 nan 0.000 0.490 427 L N 0.073 121.279 121.223 -0.029 0.000 2.131 427 L HA -0.224 4.152 4.340 0.060 0.000 0.210 427 L C 1.829 178.766 176.870 0.111 0.000 1.092 427 L CA 0.882 55.805 54.840 0.138 0.000 0.759 427 L CB -0.636 41.447 42.059 0.041 0.000 0.903 427 L HN 0.154 nan 8.230 nan 0.000 0.435 428 N N -0.516 118.084 118.700 -0.167 0.000 2.381 428 N HA -0.129 4.647 4.740 0.060 0.000 0.182 428 N C 1.899 177.286 175.510 -0.205 0.000 1.025 428 N CA 1.658 54.547 53.050 -0.269 0.000 0.888 428 N CB -0.317 37.622 38.487 -0.913 0.000 0.965 428 N HN 0.438 nan 8.380 nan 0.000 0.438 429 T N -2.370 112.013 114.554 -0.285 0.000 3.072 429 T HA 0.047 4.433 4.350 0.060 0.000 0.266 429 T C 1.390 175.969 174.700 -0.202 0.000 1.127 429 T CA 0.581 62.499 62.100 -0.303 0.000 1.107 429 T CB 0.004 68.429 68.868 -0.739 0.000 0.910 429 T HN -0.033 nan 8.240 nan 0.000 0.513 430 M N 0.782 120.321 119.600 -0.101 0.000 2.383 430 M HA 0.420 4.936 4.480 0.060 0.000 0.247 430 M C 0.236 176.553 176.300 0.028 0.000 1.117 430 M CA -0.172 55.019 55.300 -0.181 0.000 0.995 430 M CB -0.532 31.725 32.600 -0.571 0.000 1.480 430 M HN 0.288 nan 8.290 nan 0.000 0.485 431 L N 0.261 121.609 121.223 0.208 0.000 2.485 431 L HA 0.035 4.411 4.340 0.060 0.000 0.275 431 L C 1.760 178.689 176.870 0.098 0.000 1.207 431 L CA -0.312 54.675 54.840 0.246 0.000 0.855 431 L CB 0.371 42.562 42.059 0.220 0.000 1.114 431 L HN 0.198 nan 8.230 nan 0.000 0.485 432 S N 1.257 116.996 115.700 0.066 0.000 2.381 432 S HA -0.215 4.291 4.470 0.060 0.000 0.230 432 S C 1.157 175.760 174.600 0.004 0.000 1.052 432 S CA 2.004 60.201 58.200 -0.005 0.000 1.068 432 S CB -0.278 62.916 63.200 -0.009 0.000 0.918 432 S HN 0.927 nan 8.310 nan 0.000 0.448 433 D N 0.521 120.939 120.400 0.030 0.000 2.358 433 D HA 0.152 4.828 4.640 0.060 0.000 0.224 433 D C 0.256 176.571 176.300 0.026 0.000 1.123 433 D CA -0.048 53.965 54.000 0.023 0.000 0.833 433 D CB -0.294 40.522 40.800 0.028 0.000 0.946 433 D HN 0.172 nan 8.370 nan 0.000 0.505 434 S N 0.301 116.024 115.700 0.039 0.000 2.549 434 S HA 0.135 4.641 4.470 0.060 0.000 0.279 434 S C 1.558 176.154 174.600 -0.007 0.000 1.321 434 S CA 0.049 58.283 58.200 0.056 0.000 1.054 434 S CB 0.926 64.180 63.200 0.091 0.000 0.899 434 S HN 0.285 nan 8.310 nan 0.000 0.497 435 S N 3.900 119.586 115.700 -0.025 0.000 2.469 435 S HA -0.092 4.414 4.470 0.060 0.000 0.238 435 S C 0.915 175.503 174.600 -0.020 0.000 0.998 435 S CA 1.212 59.386 58.200 -0.044 0.000 0.957 435 S CB -0.643 62.506 63.200 -0.084 0.000 0.764 435 S HN 0.854 nan 8.310 nan 0.000 0.514 436 N N 1.660 120.323 118.700 -0.060 0.000 2.322 436 N HA 0.156 4.932 4.740 0.060 0.000 0.194 436 N C -0.079 175.300 175.510 -0.219 0.000 1.126 436 N CA -0.075 52.901 53.050 -0.123 0.000 0.845 436 N CB -0.026 38.305 38.487 -0.260 0.000 0.976 436 N HN 0.263 nan 8.380 nan 0.000 0.475 437 N N 1.170 119.757 118.700 -0.189 0.000 2.508 437 N HA 0.013 4.789 4.740 0.060 0.000 0.253 437 N C 0.382 175.635 175.510 -0.428 0.000 1.145 437 N CA 0.157 53.045 53.050 -0.269 0.000 0.973 437 N CB 0.333 38.705 38.487 -0.192 0.000 1.305 437 N HN 0.179 nan 8.380 nan 0.000 0.506 438 T N -0.939 113.369 114.554 -0.410 0.000 3.107 438 T HA 0.187 4.573 4.350 0.060 0.000 0.249 438 T C 1.474 176.093 174.700 -0.134 0.000 1.096 438 T CA 0.244 62.085 62.100 -0.431 0.000 1.012 438 T CB 0.247 68.832 68.868 -0.472 0.000 0.977 438 T HN 0.287 nan 8.240 nan 0.000 0.527 439 A N 1.137 123.868 122.820 -0.149 0.000 2.123 439 A HA 0.084 4.440 4.320 0.060 0.000 0.214 439 A C 0.922 178.558 177.584 0.087 0.000 1.152 439 A CA 0.239 52.279 52.037 0.006 0.000 0.728 439 A CB -0.757 18.179 19.000 -0.108 0.000 0.814 439 A HN 0.710 nan 8.150 nan 0.000 0.464 440 H N -3.008 116.055 119.070 -0.013 0.000 2.770 440 H HA -0.227 4.365 4.556 0.060 0.000 0.309 440 H C -0.566 174.766 175.328 0.006 0.000 1.206 440 H CA 1.140 57.178 56.048 -0.017 0.000 1.147 440 H CB -1.972 27.763 29.762 -0.046 0.000 1.422 440 H HN 0.705 nan 8.280 nan 0.000 0.420 441 Y N 1.467 121.706 120.300 -0.101 0.000 2.327 441 Y HA 0.404 4.990 4.550 0.060 0.000 0.336 441 Y C -0.192 175.636 175.900 -0.120 0.000 1.035 441 Y CA -0.430 57.590 58.100 -0.134 0.000 1.165 441 Y CB 0.863 39.183 38.460 -0.233 0.000 1.181 441 Y HN 0.033 nan 8.280 nan 0.000 0.494 442 K N 5.136 125.226 120.400 -0.517 0.000 2.640 442 K HA 0.323 4.679 4.320 0.060 0.000 0.245 442 K C -1.330 174.932 176.600 -0.564 0.000 0.962 442 K CA -0.598 55.435 56.287 -0.424 0.000 0.896 442 K CB 1.623 34.014 32.500 -0.183 0.000 1.147 442 K HN 0.542 nan 8.250 nan 0.000 0.445 443 S N 3.522 118.872 115.700 -0.583 0.000 2.756 443 S HA 0.366 4.872 4.470 0.060 0.000 0.303 443 S C -2.181 172.381 174.600 -0.063 0.000 1.135 443 S CA -1.733 56.259 58.200 -0.345 0.000 1.066 443 S CB 1.076 64.039 63.200 -0.395 0.000 1.008 443 S HN 0.223 nan 8.310 nan 0.000 0.482 444 P HA -0.013 nan 4.420 nan 0.000 0.217 444 P C 1.412 178.741 177.300 0.049 0.000 1.150 444 P CA 1.264 64.372 63.100 0.013 0.000 0.832 444 P CB 0.118 31.817 31.700 -0.002 0.000 0.787 445 A N -0.918 121.939 122.820 0.061 0.000 1.877 445 A HA -0.199 4.157 4.320 0.060 0.000 0.216 445 A C 2.142 179.800 177.584 0.125 0.000 1.186 445 A CA 1.421 53.508 52.037 0.083 0.000 0.620 445 A CB -1.835 17.220 19.000 0.092 0.000 0.822 445 A HN 0.180 nan 8.150 nan 0.000 0.443 446 F N 1.194 121.170 119.950 0.043 0.000 2.102 446 F HA -0.201 4.361 4.527 0.059 0.000 0.298 446 F C 1.789 177.631 175.800 0.070 0.000 1.105 446 F CA 2.135 60.188 58.000 0.089 0.000 1.239 446 F CB -0.145 38.966 39.000 0.184 0.000 0.991 446 F HN 0.229 nan 8.300 nan 0.000 0.474 447 D N 0.483 121.008 120.400 0.209 0.000 2.123 447 D HA -0.204 4.472 4.640 0.060 0.000 0.196 447 D C 2.099 178.399 176.300 -0.000 0.000 0.992 447 D CA 1.408 55.471 54.000 0.106 0.000 0.833 447 D CB -0.403 40.468 40.800 0.118 0.000 0.954 447 D HN 0.183 nan 8.370 nan 0.000 0.455 448 K N 0.975 121.379 120.400 0.006 0.000 2.026 448 K HA -0.069 4.287 4.320 0.060 0.000 0.208 448 K C 2.152 178.725 176.600 -0.044 0.000 1.048 448 K CA 0.891 57.173 56.287 -0.008 0.000 0.929 448 K CB -0.691 31.811 32.500 0.005 0.000 0.713 448 K HN 0.125 nan 8.250 nan 0.000 0.439 449 L N 0.360 121.532 121.223 -0.085 0.000 2.013 449 L HA -0.211 4.165 4.340 0.060 0.000 0.212 449 L C 2.251 179.047 176.870 -0.122 0.000 1.073 449 L CA 0.948 55.721 54.840 -0.112 0.000 0.753 449 L CB -0.527 41.445 42.059 -0.145 0.000 0.890 449 L HN 0.193 nan 8.230 nan 0.000 0.432 450 I N -0.002 120.454 120.570 -0.189 0.000 2.315 450 I HA -0.193 4.013 4.170 0.060 0.000 0.248 450 I C 2.822 178.948 176.117 0.014 0.000 1.117 450 I CA 1.449 62.700 61.300 -0.082 0.000 1.404 450 I CB -1.644 36.267 38.000 -0.147 0.000 1.071 450 I HN 0.171 nan 8.210 nan 0.000 0.419 451 A N 0.657 123.482 122.820 0.008 0.000 1.940 451 A HA -0.220 4.136 4.320 0.060 0.000 0.219 451 A C 1.941 179.527 177.584 0.002 0.000 1.176 451 A CA 1.917 53.974 52.037 0.032 0.000 0.631 451 A CB -0.620 18.399 19.000 0.031 0.000 0.814 451 A HN 0.334 nan 8.150 nan 0.000 0.446 452 D N -0.446 119.945 120.400 -0.016 0.000 2.264 452 D HA -0.104 4.572 4.640 0.060 0.000 0.208 452 D C 2.245 178.522 176.300 -0.038 0.000 0.966 452 D CA 1.752 55.734 54.000 -0.029 0.000 0.864 452 D CB -0.508 40.270 40.800 -0.038 0.000 0.933 452 D HN 0.657 nan 8.370 nan 0.000 0.499 453 T N -1.556 112.980 114.554 -0.030 0.000 2.881 453 T HA -0.088 4.298 4.350 0.060 0.000 0.270 453 T C 1.843 176.542 174.700 -0.001 0.000 1.068 453 T CA 0.669 62.742 62.100 -0.045 0.000 1.131 453 T CB -0.245 68.624 68.868 0.002 0.000 0.871 453 T HN 0.164 nan 8.240 nan 0.000 0.479 454 L N -0.723 120.499 121.223 -0.000 0.000 2.640 454 L HA 0.381 4.757 4.340 0.060 0.000 0.230 454 L C 2.135 178.982 176.870 -0.038 0.000 1.123 454 L CA 0.101 54.926 54.840 -0.024 0.000 0.900 454 L CB 0.072 42.067 42.059 -0.106 0.000 1.146 454 L HN 0.146 nan 8.230 nan 0.000 0.484 455 K N -0.012 120.368 120.400 -0.032 0.000 2.404 455 K HA 0.096 4.452 4.320 0.060 0.000 0.194 455 K C 0.301 176.891 176.600 -0.016 0.000 1.023 455 K CA 0.060 56.333 56.287 -0.025 0.000 1.094 455 K CB 0.675 33.161 32.500 -0.024 0.000 0.841 455 K HN 0.157 nan 8.250 nan 0.000 0.523 456 V N -3.370 116.532 119.914 -0.019 0.000 2.994 456 V HA 0.754 4.909 4.120 0.060 0.000 0.318 456 V C -0.172 175.921 176.094 -0.001 0.000 1.085 456 V CA -0.992 61.299 62.300 -0.015 0.000 0.998 456 V CB 1.722 33.525 31.823 -0.033 0.000 1.063 456 V HN -0.115 nan 8.190 nan 0.000 0.447 457 A N 1.408 124.235 122.820 0.011 0.000 2.812 457 A HA 0.547 4.903 4.320 0.060 0.000 0.294 457 A C -0.147 177.453 177.584 0.026 0.000 1.014 457 A CA -0.041 52.015 52.037 0.031 0.000 1.024 457 A CB -0.620 18.415 19.000 0.058 0.000 1.162 457 A HN 0.929 nan 8.150 nan 0.000 0.511 458 D N -0.510 119.892 120.400 0.004 0.000 2.757 458 D HA 0.247 4.923 4.640 0.060 0.000 0.249 458 D C -0.374 175.916 176.300 -0.018 0.000 1.168 458 D CA -0.288 53.712 54.000 0.000 0.000 0.870 458 D CB 1.582 42.379 40.800 -0.005 0.000 1.411 458 D HN 0.006 nan 8.370 nan 0.000 0.525 459 D N 1.741 122.140 120.400 -0.002 0.000 2.144 459 D HA -0.098 4.578 4.640 0.060 0.000 0.200 459 D C 1.479 177.756 176.300 -0.038 0.000 0.978 459 D CA 1.261 55.257 54.000 -0.008 0.000 0.833 459 D CB 0.296 41.111 40.800 0.024 0.000 0.961 459 D HN 0.460 nan 8.370 nan 0.000 0.470 460 T N 0.669 115.206 114.554 -0.028 0.000 2.857 460 T HA -0.102 4.284 4.350 0.060 0.000 0.266 460 T C 1.955 176.615 174.700 -0.066 0.000 1.048 460 T CA 0.836 62.914 62.100 -0.036 0.000 1.139 460 T CB -0.064 68.794 68.868 -0.017 0.000 0.874 460 T HN 0.232 nan 8.240 nan 0.000 0.455 461 Q N 0.509 120.267 119.800 -0.069 0.000 2.079 461 Q HA -0.019 4.357 4.340 0.060 0.000 0.200 461 Q C 2.562 178.461 176.000 -0.168 0.000 0.974 461 Q CA 1.034 56.783 55.803 -0.089 0.000 0.840 461 Q CB -0.125 28.574 28.738 -0.066 0.000 0.898 461 Q HN 0.368 nan 8.270 nan 0.000 0.430 462 R N 0.103 120.477 120.500 -0.211 0.000 2.073 462 R HA -0.119 4.257 4.340 0.060 0.000 0.234 462 R C 2.412 178.319 176.300 -0.655 0.000 1.134 462 R CA 1.607 57.442 56.100 -0.442 0.000 0.952 462 R CB -0.070 30.023 30.300 -0.345 0.000 0.850 462 R HN 0.092 nan 8.270 nan 0.000 0.433 463 S N 0.440 115.945 115.700 -0.326 0.000 2.382 463 S HA -0.141 4.364 4.470 0.060 0.000 0.228 463 S C 1.569 176.102 174.600 -0.111 0.000 1.027 463 S CA 1.277 59.382 58.200 -0.159 0.000 0.991 463 S CB -0.112 63.070 63.200 -0.030 0.000 0.823 463 S HN 0.410 nan 8.310 nan 0.000 0.469 464 E N 0.657 120.788 120.200 -0.115 0.000 2.106 464 E HA -0.080 4.306 4.350 0.060 0.000 0.192 464 E C 2.013 178.569 176.600 -0.074 0.000 0.984 464 E CA 0.789 57.149 56.400 -0.067 0.000 0.806 464 E CB -0.218 29.449 29.700 -0.056 0.000 0.750 464 E HN 0.431 nan 8.360 nan 0.000 0.458 465 L N -0.097 121.036 121.223 -0.151 0.000 2.056 465 L HA -0.176 4.200 4.340 0.060 0.000 0.207 465 L C 2.269 179.109 176.870 -0.049 0.000 1.078 465 L CA 1.183 55.943 54.840 -0.134 0.000 0.749 465 L CB -0.432 41.506 42.059 -0.202 0.000 0.901 465 L HN 0.222 nan 8.230 nan 0.000 0.433 466 Y N -0.534 119.735 120.300 -0.053 0.000 2.181 466 Y HA -0.271 4.315 4.550 0.060 0.000 0.288 466 Y C 2.704 178.583 175.900 -0.035 0.000 1.146 466 Y CA 0.323 58.387 58.100 -0.061 0.000 1.164 466 Y CB -0.373 38.046 38.460 -0.069 0.000 0.982 466 Y HN 0.195 nan 8.280 nan 0.000 0.515 467 A N 0.717 123.609 122.820 0.119 0.000 1.883 467 A HA -0.247 4.109 4.320 0.060 0.000 0.217 467 A C 2.055 179.681 177.584 0.071 0.000 1.186 467 A CA 2.017 54.099 52.037 0.075 0.000 0.624 467 A CB -0.547 18.479 19.000 0.043 0.000 0.822 467 A HN 0.399 nan 8.150 nan 0.000 0.444 468 K N -0.388 120.042 120.400 0.050 0.000 2.148 468 K HA 0.021 4.377 4.320 0.060 0.000 0.204 468 K C 2.227 178.875 176.600 0.079 0.000 1.050 468 K CA 0.960 57.278 56.287 0.051 0.000 0.942 468 K CB -0.277 32.236 32.500 0.022 0.000 0.724 468 K HN 0.456 nan 8.250 nan 0.000 0.446 469 A N 1.546 124.406 122.820 0.066 0.000 1.898 469 A HA -0.172 4.184 4.320 0.060 0.000 0.216 469 A C 1.915 179.659 177.584 0.268 0.000 1.181 469 A CA 1.326 53.409 52.037 0.076 0.000 0.620 469 A CB -0.224 18.699 19.000 -0.128 0.000 0.819 469 A HN 0.147 nan 8.150 nan 0.000 0.442 470 E N 0.010 120.326 120.200 0.192 0.000 2.110 470 E HA -0.212 4.174 4.350 0.060 0.000 0.193 470 E C 2.189 178.884 176.600 0.158 0.000 0.988 470 E CA 1.368 57.872 56.400 0.174 0.000 0.804 470 E CB -0.348 29.419 29.700 0.111 0.000 0.745 470 E HN 0.777 nan 8.360 nan 0.000 0.458 471 Q N 0.250 120.133 119.800 0.139 0.000 2.084 471 Q HA -0.213 4.163 4.340 0.060 0.000 0.202 471 Q C 2.222 178.311 176.000 0.148 0.000 0.978 471 Q CA 1.456 57.335 55.803 0.128 0.000 0.844 471 Q CB -0.109 28.688 28.738 0.098 0.000 0.898 471 Q HN 0.095 nan 8.270 nan 0.000 0.426 472 Q N 0.886 120.798 119.800 0.187 0.000 2.050 472 Q HA -0.176 4.200 4.340 0.060 0.000 0.202 472 Q C 1.842 177.967 176.000 0.208 0.000 0.980 472 Q CA 1.196 57.134 55.803 0.224 0.000 0.840 472 Q CB -0.343 28.583 28.738 0.312 0.000 0.898 472 Q HN 0.308 nan 8.270 nan 0.000 0.424 473 L N 0.681 122.016 121.223 0.187 0.000 2.042 473 L HA -0.177 4.199 4.340 0.060 0.000 0.210 473 L C 1.845 178.678 176.870 -0.062 0.000 1.076 473 L CA 2.488 57.279 54.840 -0.082 0.000 0.749 473 L CB -0.843 41.123 42.059 -0.155 0.000 0.893 473 L HN 0.410 nan 8.230 nan 0.000 0.432 474 D N -0.860 119.573 120.400 0.054 0.000 2.097 474 D HA -0.251 4.425 4.640 0.060 0.000 0.197 474 D C 2.264 178.619 176.300 0.092 0.000 0.984 474 D CA 1.414 55.480 54.000 0.110 0.000 0.826 474 D CB -0.083 40.852 40.800 0.226 0.000 0.973 474 D HN 0.263 nan 8.370 nan 0.000 0.460 475 K N -0.158 120.305 120.400 0.105 0.000 2.074 475 K HA -0.163 4.193 4.320 0.060 0.000 0.209 475 K C 0.887 177.528 176.600 0.068 0.000 1.048 475 K CA 1.718 58.062 56.287 0.095 0.000 0.926 475 K CB 0.007 32.572 32.500 0.108 0.000 0.713 475 K HN 0.147 nan 8.250 nan 0.000 0.444 476 D N 0.123 120.566 120.400 0.071 0.000 2.349 476 D HA 0.015 4.691 4.640 0.060 0.000 0.215 476 D C -0.210 176.092 176.300 0.004 0.000 1.016 476 D CA 0.356 54.401 54.000 0.075 0.000 0.870 476 D CB 0.347 41.269 40.800 0.203 0.000 0.917 476 D HN 0.037 nan 8.370 nan 0.000 0.524 477 S N 0.068 115.741 115.700 -0.044 0.000 3.550 477 S HA -0.246 4.260 4.470 0.060 0.000 0.372 477 S C 1.406 175.931 174.600 -0.124 0.000 0.966 477 S CA 0.285 58.435 58.200 -0.084 0.000 1.229 477 S CB -1.160 61.992 63.200 -0.081 0.000 0.917 477 S HN 0.522 nan 8.310 nan 0.000 0.496 478 A N 0.341 123.002 122.820 -0.265 0.000 1.933 478 A HA 0.261 4.617 4.320 0.060 0.000 0.218 478 A C 0.983 178.414 177.584 -0.255 0.000 1.175 478 A CA 1.504 53.301 52.037 -0.400 0.000 0.628 478 A CB -0.392 18.001 19.000 -1.011 0.000 0.814 478 A HN 1.072 nan 8.150 nan 0.000 0.444 479 I N -5.620 114.820 120.570 -0.216 0.000 3.322 479 I HA 0.663 4.869 4.170 0.060 0.000 0.313 479 I C -1.044 175.095 176.117 0.038 0.000 1.129 479 I CA -1.295 59.965 61.300 -0.067 0.000 0.963 479 I CB 2.296 40.198 38.000 -0.163 0.000 1.273 479 I HN -0.252 nan 8.210 nan 0.000 0.473 480 V N 2.399 122.426 119.914 0.188 0.000 2.266 480 V HA 0.401 4.557 4.120 0.060 0.000 0.271 480 V C -2.390 173.867 176.094 0.273 0.000 1.032 480 V CA -1.528 60.918 62.300 0.243 0.000 0.806 480 V CB 0.476 32.540 31.823 0.402 0.000 1.052 480 V HN 0.591 nan 8.190 nan 0.000 0.449 481 P HA 0.153 nan 4.420 nan 0.000 0.268 481 P C 0.490 177.889 177.300 0.165 0.000 1.204 481 P CA 0.408 63.606 63.100 0.163 0.000 0.768 481 P CB 1.482 33.248 31.700 0.110 0.000 0.842 482 V N 2.709 122.667 119.914 0.074 0.000 2.870 482 V HA 0.199 4.355 4.120 0.060 0.000 0.232 482 V C -0.084 175.999 176.094 -0.019 0.000 1.161 482 V CA 1.084 63.409 62.300 0.042 0.000 1.204 482 V CB -0.512 31.294 31.823 -0.029 0.000 1.003 482 V HN 0.564 nan 8.190 nan 0.000 0.499 483 Y N -2.316 117.900 120.300 -0.140 0.000 2.638 483 Y HA 0.708 5.293 4.550 0.059 0.000 0.335 483 Y C -1.422 174.306 175.900 -0.286 0.000 1.155 483 Y CA -2.570 55.360 58.100 -0.282 0.000 1.046 483 Y CB 0.416 38.759 38.460 -0.195 0.000 1.303 483 Y HN 0.129 nan 8.280 nan 0.000 0.460 484 Y N 1.422 121.953 120.300 0.385 0.000 2.316 484 Y HA 0.420 5.006 4.550 0.060 0.000 0.331 484 Y C -0.436 175.791 175.900 0.546 0.000 1.083 484 Y CA -0.690 57.645 58.100 0.393 0.000 1.206 484 Y CB 0.513 39.189 38.460 0.360 0.000 1.195 484 Y HN 0.505 nan 8.280 nan 0.000 0.497 485 Y N 1.708 122.321 120.300 0.522 0.000 2.314 485 Y HA 0.339 4.925 4.550 0.060 0.000 0.334 485 Y C 0.466 176.583 175.900 0.363 0.000 1.266 485 Y CA -1.222 57.156 58.100 0.463 0.000 1.391 485 Y CB 0.445 39.141 38.460 0.394 0.000 1.306 485 Y HN 0.378 nan 8.280 nan 0.000 0.558 486 V N -0.154 120.017 119.914 0.428 0.000 2.732 486 V HA 0.491 4.647 4.120 0.060 0.000 0.310 486 V C -0.284 176.017 176.094 0.345 0.000 1.053 486 V CA -1.252 61.225 62.300 0.294 0.000 0.957 486 V CB 1.842 33.730 31.823 0.108 0.000 1.018 486 V HN 0.747 nan 8.190 nan 0.000 0.452 487 N N 2.574 121.361 118.700 0.146 0.000 2.602 487 N HA 0.500 5.276 4.740 0.060 0.000 0.238 487 N C -0.316 175.131 175.510 -0.106 0.000 1.084 487 N CA 0.150 53.090 53.050 -0.183 0.000 0.952 487 N CB 0.499 38.619 38.487 -0.613 0.000 1.244 487 N HN 1.146 nan 8.380 nan 0.000 0.512 488 A N 3.944 126.725 122.820 -0.066 0.000 2.271 488 A HA 0.784 5.140 4.320 0.060 0.000 0.317 488 A C -0.084 177.442 177.584 -0.097 0.000 1.245 488 A CA -0.635 51.371 52.037 -0.052 0.000 0.857 488 A CB 0.540 19.485 19.000 -0.091 0.000 1.175 488 A HN 0.800 nan 8.150 nan 0.000 0.512 489 R N 1.433 121.881 120.500 -0.087 0.000 2.733 489 R HA 0.734 5.110 4.340 0.060 0.000 0.272 489 R C -1.798 174.385 176.300 -0.195 0.000 1.029 489 R CA -0.984 55.018 56.100 -0.164 0.000 0.888 489 R CB 0.880 31.042 30.300 -0.230 0.000 1.251 489 R HN 0.408 nan 8.270 nan 0.000 0.464 490 L N 1.064 122.075 121.223 -0.354 0.000 2.322 490 L HA 0.770 5.146 4.340 0.060 0.000 0.279 490 L C -0.713 175.909 176.870 -0.413 0.000 1.036 490 L CA -1.395 53.133 54.840 -0.520 0.000 0.807 490 L CB 1.958 43.334 42.059 -1.140 0.000 1.226 490 L HN 0.328 nan 8.230 nan 0.000 0.433 491 V N 2.419 122.221 119.914 -0.187 0.000 2.569 491 V HA 0.313 4.469 4.120 0.060 0.000 0.301 491 V C -0.107 175.923 176.094 -0.106 0.000 1.044 491 V CA -1.091 61.145 62.300 -0.106 0.000 0.874 491 V CB 1.896 33.616 31.823 -0.173 0.000 1.002 491 V HN 0.608 nan 8.190 nan 0.000 0.424 492 K N 4.847 125.071 120.400 -0.293 0.000 2.380 492 K HA 0.185 4.541 4.320 0.060 0.000 0.267 492 K C -1.637 174.509 176.600 -0.756 0.000 0.990 492 K CA -1.557 54.217 56.287 -0.855 0.000 0.946 492 K CB 0.916 32.298 32.500 -1.863 0.000 0.937 492 K HN 0.286 nan 8.250 nan 0.000 0.491 493 P HA -0.117 nan 4.420 nan 0.000 0.220 493 P C 0.741 177.929 177.300 -0.187 0.000 1.148 493 P CA 1.180 64.099 63.100 -0.302 0.000 0.803 493 P CB -0.066 31.547 31.700 -0.146 0.000 0.782 494 W N -1.659 119.527 121.300 -0.189 0.000 3.256 494 W HA 0.281 4.977 4.660 0.060 0.000 0.269 494 W C -0.408 176.017 176.519 -0.156 0.000 1.310 494 W CA -0.181 57.053 57.345 -0.185 0.000 1.673 494 W CB -1.295 27.904 29.460 -0.436 0.000 1.115 494 W HN -0.386 nan 8.180 nan 0.000 0.686 495 V N 3.212 123.002 119.914 -0.206 0.000 2.372 495 V HA 0.558 4.714 4.120 0.060 0.000 0.261 495 V C 0.953 176.885 176.094 -0.270 0.000 1.055 495 V CA -0.237 61.952 62.300 -0.185 0.000 0.930 495 V CB -0.095 31.590 31.823 -0.230 0.000 1.031 495 V HN 0.205 nan 8.190 nan 0.000 0.479 496 G N 2.701 111.163 108.800 -0.562 0.000 2.437 496 G HA2 0.558 4.554 3.960 0.060 0.000 0.319 496 G HA3 0.558 4.554 3.960 0.060 0.000 0.319 496 G C 0.844 175.267 174.900 -0.795 0.000 1.158 496 G CA 0.158 44.713 45.100 -0.908 0.000 0.899 496 G HN 1.428 nan 8.290 nan 0.000 0.502 497 G N -1.150 107.467 108.800 -0.304 0.000 2.195 497 G HA2 -0.255 3.741 3.960 0.060 0.000 0.224 497 G HA3 -0.255 3.741 3.960 0.060 0.000 0.224 497 G C 0.194 175.136 174.900 0.069 0.000 0.990 497 G CA 0.529 45.621 45.100 -0.014 0.000 0.639 497 G HN 1.115 nan 8.290 nan 0.000 0.514 498 Y N 2.928 123.171 120.300 -0.094 0.000 2.518 498 Y HA 0.444 5.046 4.550 0.087 0.000 0.344 498 Y C 1.863 177.730 175.900 -0.055 0.000 0.982 498 Y CA 0.537 58.596 58.100 -0.069 0.000 1.234 498 Y CB 1.028 39.427 38.460 -0.101 0.000 1.114 498 Y HN 0.250 nan 8.280 nan 0.000 0.515 499 T N 0.777 115.124 114.554 -0.346 0.000 2.851 499 T HA 0.089 4.475 4.350 0.060 0.000 0.262 499 T C 1.629 176.048 174.700 -0.469 0.000 1.043 499 T CA 0.976 62.898 62.100 -0.297 0.000 1.140 499 T CB -0.469 68.298 68.868 -0.169 0.000 0.872 499 T HN 1.242 nan 8.240 nan 0.000 0.446 500 G N 1.093 109.420 108.800 -0.788 0.000 2.157 500 G HA2 -0.234 3.761 3.960 0.060 0.000 0.248 500 G HA3 -0.234 3.761 3.960 0.060 0.000 0.248 500 G C 0.933 175.648 174.900 -0.307 0.000 0.979 500 G CA 0.418 45.131 45.100 -0.645 0.000 0.650 500 G HN 0.484 nan 8.290 nan 0.000 0.529 501 K N 0.296 120.548 120.400 -0.246 0.000 2.296 501 K HA 0.029 4.385 4.320 0.060 0.000 0.200 501 K C 0.662 177.199 176.600 -0.104 0.000 1.048 501 K CA 0.487 56.693 56.287 -0.136 0.000 0.966 501 K CB 0.020 32.458 32.500 -0.104 0.000 0.754 501 K HN 0.486 nan 8.250 nan 0.000 0.466 502 D N 1.854 122.185 120.400 -0.115 0.000 2.325 502 D HA 0.033 4.709 4.640 0.060 0.000 0.251 502 D C -1.629 174.671 176.300 -0.000 0.000 1.196 502 D CA -2.161 51.807 54.000 -0.054 0.000 0.866 502 D CB 1.384 42.166 40.800 -0.031 0.000 1.101 502 D HN -0.057 nan 8.370 nan 0.000 0.476 503 P HA -0.042 nan 4.420 nan 0.000 0.233 503 P C 1.188 178.619 177.300 0.219 0.000 1.167 503 P CA 0.477 63.664 63.100 0.144 0.000 0.770 503 P CB 0.419 32.209 31.700 0.150 0.000 0.837 504 L N -1.037 120.274 121.223 0.146 0.000 2.529 504 L HA 0.134 4.510 4.340 0.060 0.000 0.223 504 L C 0.520 177.491 176.870 0.169 0.000 1.113 504 L CA 0.235 55.168 54.840 0.154 0.000 0.861 504 L CB -0.975 41.140 42.059 0.093 0.000 1.012 504 L HN -0.003 nan 8.230 nan 0.000 0.461 505 D N 1.497 121.954 120.400 0.096 0.000 2.689 505 D HA -0.202 4.474 4.640 0.060 0.000 0.237 505 D C 0.031 176.352 176.300 0.035 0.000 1.148 505 D CA 0.307 54.326 54.000 0.030 0.000 0.656 505 D CB -0.905 39.842 40.800 -0.087 0.000 1.050 505 D HN 0.126 nan 8.370 nan 0.000 0.426 506 N N 1.316 120.044 118.700 0.046 0.000 3.124 506 N HA 0.094 4.870 4.740 0.060 0.000 0.284 506 N C 0.054 175.556 175.510 -0.013 0.000 1.209 506 N CA -0.217 52.830 53.050 -0.005 0.000 1.149 506 N CB 0.078 38.614 38.487 0.083 0.000 1.434 506 N HN 0.322 nan 8.380 nan 0.000 0.529 507 I N 1.725 122.267 120.570 -0.047 0.000 2.575 507 I HA 0.084 4.290 4.170 0.060 0.000 0.285 507 I C 0.146 176.173 176.117 -0.150 0.000 1.085 507 I CA -0.471 60.847 61.300 0.030 0.000 1.403 507 I CB -0.292 37.742 38.000 0.057 0.000 1.409 507 I HN 0.170 nan 8.210 nan 0.000 0.557 508 Y N 4.180 124.524 120.300 0.073 0.000 2.328 508 Y HA 0.287 4.869 4.550 0.054 0.000 0.336 508 Y C 1.103 177.049 175.900 0.076 0.000 0.960 508 Y CA -0.686 57.456 58.100 0.070 0.000 1.134 508 Y CB 1.550 40.056 38.460 0.077 0.000 1.166 508 Y HN 0.265 nan 8.280 nan 0.000 0.464 509 V N 3.183 123.190 119.914 0.156 0.000 2.720 509 V HA -0.291 3.865 4.120 0.060 0.000 0.256 509 V C 2.087 178.332 176.094 0.251 0.000 1.082 509 V CA 2.087 64.442 62.300 0.090 0.000 1.101 509 V CB -0.535 31.182 31.823 -0.177 0.000 0.693 509 V HN 0.805 nan 8.190 nan 0.000 0.479 510 K N 0.325 120.947 120.400 0.371 0.000 2.360 510 K HA -0.163 4.193 4.320 0.060 0.000 0.201 510 K C 1.265 177.980 176.600 0.191 0.000 1.046 510 K CA 1.652 58.099 56.287 0.266 0.000 0.945 510 K CB -0.308 32.262 32.500 0.116 0.000 0.750 510 K HN 0.409 nan 8.250 nan 0.000 0.464 511 N N 0.664 119.486 118.700 0.203 0.000 2.336 511 N HA 0.151 4.927 4.740 0.060 0.000 0.189 511 N C 0.223 175.856 175.510 0.207 0.000 1.113 511 N CA 0.257 53.419 53.050 0.188 0.000 0.858 511 N CB 0.208 38.806 38.487 0.186 0.000 0.970 511 N HN 0.191 nan 8.380 nan 0.000 0.471 512 L N 0.223 121.551 121.223 0.174 0.000 2.365 512 L HA 0.467 4.843 4.340 0.060 0.000 0.267 512 L C -0.634 176.351 176.870 0.192 0.000 1.033 512 L CA -1.168 53.724 54.840 0.086 0.000 0.802 512 L CB 0.858 42.921 42.059 0.006 0.000 1.267 512 L HN 0.082 nan 8.230 nan 0.000 0.457 513 Y N -1.322 119.030 120.300 0.086 0.000 2.592 513 Y HA 0.614 5.189 4.550 0.041 0.000 0.334 513 Y C -1.262 174.703 175.900 0.109 0.000 1.136 513 Y CA -1.429 56.724 58.100 0.088 0.000 1.042 513 Y CB 0.926 39.432 38.460 0.078 0.000 1.325 513 Y HN 0.110 nan 8.280 nan 0.000 0.457 514 I N 4.251 124.986 120.570 0.276 0.000 2.339 514 I HA 0.352 4.558 4.170 0.060 0.000 0.290 514 I C 0.030 176.335 176.117 0.312 0.000 0.994 514 I CA -1.170 60.282 61.300 0.252 0.000 1.191 514 I CB 1.011 39.140 38.000 0.216 0.000 1.343 514 I HN 0.652 nan 8.210 nan 0.000 0.458 515 I N 5.177 125.951 120.570 0.339 0.000 2.529 515 I HA 0.102 4.308 4.170 0.060 0.000 0.284 515 I C 1.028 177.319 176.117 0.290 0.000 1.082 515 I CA -0.527 60.963 61.300 0.317 0.000 1.406 515 I CB 0.456 38.638 38.000 0.304 0.000 1.405 515 I HN 0.509 nan 8.210 nan 0.000 0.548 516 K N 6.636 127.141 120.400 0.175 0.000 2.511 516 K HA -0.022 4.334 4.320 0.060 0.000 0.280 516 K C -0.363 176.310 176.600 0.121 0.000 1.008 516 K CA 0.441 56.774 56.287 0.076 0.000 1.050 516 K CB 0.263 32.777 32.500 0.025 0.000 0.889 516 K HN 0.709 nan 8.250 nan 0.000 0.484 517 H N 0.000 119.000 119.070 -0.117 0.000 2.539 517 H HA 0.000 4.592 4.556 0.061 0.000 0.296 517 H CA 0.000 55.969 56.048 -0.131 0.000 1.023 517 H CB 0.000 29.667 29.762 -0.159 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496