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 2cxe_1_A DATA FIRST_RESID 9 DATA SEQUENCE EWYLDFVDLN YEPGRDELIV EYYFEPNGVS PEEAAGRIAS ESSIGTWTTL DATA SEQUENCE WKLPEMAKRS MAKVFYLEKH GEGYIAKIAY PLTLFEEGSL VQLFSAVAGN DATA SEQUENCE VFGMKALKNL RLLDFHPPYE YLRHFKGPQF GVQGIREFMG VKDRPLTATV DATA SEQUENCE PKPKMGWSVE EYAEIAYELW SGGIDLLKDD ENFTSFPFNR FEERVRKLYR DATA SEQUENCE VRDRVEAETG ETKEYLINIT GPVNIMEKRA EMVANEGGQY VMIDIVVAGW DATA SEQUENCE SALQYMREVT EDLGLAIHAH RAMHAAFTRN PRHGITMLAL AKAARMIGVD DATA SEQUENCE QIHTGTAVGK MAGNYEEIKR INDFLLSKWE HIRPVFPVAS GGLHPGLMPE DATA SEQUENCE LIRLFGKDLV IQAGGGVMGH PDGPRAGAKA LRDAIDAAIE GVDLDEKAKS DATA SEQUENCE SPELKKSLRE VGLSKA 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.647 176.600 0.079 0.000 1.382 9 E CA 0.000 56.418 56.400 0.031 0.000 0.976 9 E CB 0.000 29.725 29.700 0.041 0.000 0.812 10 W N 2.387 123.523 121.300 -0.274 0.000 2.253 10 W HA 0.274 5.006 4.660 0.120 0.000 0.348 10 W C -0.245 176.163 176.519 -0.186 0.000 0.920 10 W CA -0.727 56.522 57.345 -0.160 0.000 1.518 10 W CB 0.267 29.672 29.460 -0.092 0.000 1.446 10 W HN 0.058 nan 8.180 nan 0.000 0.361 11 Y N 1.572 121.925 120.300 0.088 0.000 2.588 11 Y HA -0.338 4.283 4.550 0.118 0.000 0.279 11 Y C 1.874 177.627 175.900 -0.244 0.000 1.171 11 Y CA 0.753 58.841 58.100 -0.019 0.000 1.425 11 Y CB -0.494 37.940 38.460 -0.045 0.000 0.960 11 Y HN 0.376 nan 8.280 nan 0.000 0.585 12 L N -0.594 120.264 121.223 -0.607 0.000 2.202 12 L HA -0.058 4.354 4.340 0.120 0.000 0.205 12 L C 1.523 178.192 176.870 -0.335 0.000 1.083 12 L CA 1.270 55.759 54.840 -0.585 0.000 0.790 12 L CB -1.126 40.295 42.059 -1.063 0.000 0.942 12 L HN 0.164 nan 8.230 nan 0.000 0.452 13 D N 0.118 120.313 120.400 -0.342 0.000 2.149 13 D HA -0.222 4.490 4.640 0.120 0.000 0.198 13 D C 1.831 178.013 176.300 -0.197 0.000 0.990 13 D CA 1.134 54.984 54.000 -0.249 0.000 0.839 13 D CB -0.261 40.345 40.800 -0.323 0.000 0.948 13 D HN 0.143 nan 8.370 nan 0.000 0.460 14 F N 0.333 120.190 119.950 -0.154 0.000 2.722 14 F HA 0.024 4.625 4.527 0.123 0.000 0.298 14 F C 0.674 176.399 175.800 -0.126 0.000 1.175 14 F CA 0.161 58.082 58.000 -0.132 0.000 1.462 14 F CB -0.393 38.531 39.000 -0.127 0.000 1.111 14 F HN -0.212 nan 8.300 nan 0.000 0.592 15 V N -1.390 118.547 119.914 0.039 0.000 2.914 15 V HA 0.611 4.803 4.120 0.120 0.000 0.314 15 V C -0.850 175.242 176.094 -0.003 0.000 1.084 15 V CA -1.005 61.294 62.300 -0.000 0.000 0.963 15 V CB 2.359 34.164 31.823 -0.031 0.000 1.025 15 V HN -0.036 nan 8.190 nan 0.000 0.432 16 D N 2.293 122.710 120.400 0.027 0.000 2.266 16 D HA 0.153 4.865 4.640 0.120 0.000 0.218 16 D C -0.236 176.127 176.300 0.105 0.000 1.311 16 D CA -0.372 53.669 54.000 0.068 0.000 0.918 16 D CB 0.973 41.839 40.800 0.109 0.000 1.530 16 D HN 0.454 nan 8.370 nan 0.000 0.514 17 L N 2.738 123.997 121.223 0.059 0.000 2.650 17 L HA 0.232 4.644 4.340 0.120 0.000 0.235 17 L C 1.645 178.552 176.870 0.061 0.000 1.149 17 L CA 0.423 55.287 54.840 0.039 0.000 0.887 17 L CB -0.245 41.798 42.059 -0.027 0.000 1.021 17 L HN 0.330 nan 8.230 nan 0.000 0.441 18 N N -1.787 116.985 118.700 0.119 0.000 2.463 18 N HA -0.039 4.773 4.740 0.120 0.000 0.183 18 N C 0.299 175.938 175.510 0.216 0.000 1.064 18 N CA -0.371 52.757 53.050 0.130 0.000 0.879 18 N CB 0.449 38.984 38.487 0.080 0.000 1.148 18 N HN 0.084 nan 8.380 nan 0.000 0.451 19 Y N 2.801 123.170 120.300 0.115 0.000 2.904 19 Y HA -0.120 4.503 4.550 0.121 0.000 0.336 19 Y C -0.476 175.539 175.900 0.190 0.000 1.263 19 Y CA 0.378 58.557 58.100 0.132 0.000 1.547 19 Y CB 0.280 38.819 38.460 0.132 0.000 1.272 19 Y HN 0.037 nan 8.280 nan 0.000 0.596 20 E N 7.803 128.037 120.200 0.058 0.000 2.182 20 E HA 0.278 4.700 4.350 0.120 0.000 0.258 20 E C -2.591 173.840 176.600 -0.282 0.000 0.879 20 E CA -2.099 54.313 56.400 0.019 0.000 0.754 20 E CB 1.024 30.730 29.700 0.011 0.000 1.162 20 E HN 0.417 nan 8.360 nan 0.000 0.419 21 P HA 0.160 nan 4.420 nan 0.000 0.286 21 P C -0.175 177.134 177.300 0.016 0.000 1.269 21 P CA -0.311 62.884 63.100 0.159 0.000 0.787 21 P CB 1.401 32.948 31.700 -0.254 0.000 0.920 22 G N 3.086 111.904 108.800 0.030 0.000 2.425 22 G HA2 0.184 4.216 3.960 0.120 0.000 0.302 22 G HA3 0.184 4.216 3.960 0.120 0.000 0.302 22 G C 0.958 175.883 174.900 0.042 0.000 1.159 22 G CA -0.657 44.458 45.100 0.025 0.000 0.865 22 G HN 0.315 nan 8.290 nan 0.000 0.515 23 R N 0.256 120.783 120.500 0.045 0.000 2.208 23 R HA -0.193 4.219 4.340 0.120 0.000 0.262 23 R C 1.285 177.644 176.300 0.098 0.000 1.166 23 R CA 1.986 58.125 56.100 0.065 0.000 0.987 23 R CB -0.051 30.282 30.300 0.054 0.000 0.887 23 R HN 0.663 nan 8.270 nan 0.000 0.459 24 D N 0.128 120.586 120.400 0.098 0.000 2.706 24 D HA 0.058 4.770 4.640 0.120 0.000 0.236 24 D C -0.611 175.765 176.300 0.127 0.000 1.231 24 D CA -0.117 53.957 54.000 0.122 0.000 0.828 24 D CB -0.260 40.606 40.800 0.111 0.000 1.015 24 D HN 0.259 nan 8.370 nan 0.000 0.484 25 E N -0.471 119.797 120.200 0.114 0.000 2.390 25 E HA 0.345 4.767 4.350 0.120 0.000 0.277 25 E C -1.357 175.303 176.600 0.099 0.000 0.939 25 E CA -1.214 55.253 56.400 0.112 0.000 0.769 25 E CB 2.106 31.850 29.700 0.074 0.000 1.251 25 E HN -0.031 nan 8.360 nan 0.000 0.450 26 L N 2.902 124.201 121.223 0.126 0.000 2.261 26 L HA 0.367 4.779 4.340 0.120 0.000 0.289 26 L C -1.403 175.591 176.870 0.206 0.000 1.059 26 L CA -0.130 54.780 54.840 0.116 0.000 0.816 26 L CB 0.158 42.242 42.059 0.042 0.000 1.191 26 L HN 0.386 nan 8.230 nan 0.000 0.431 27 I N 5.629 126.301 120.570 0.170 0.000 2.362 27 I HA 0.464 4.706 4.170 0.120 0.000 0.289 27 I C -0.471 175.753 176.117 0.178 0.000 0.994 27 I CA -0.623 60.794 61.300 0.195 0.000 1.158 27 I CB 1.677 39.778 38.000 0.168 0.000 1.315 27 I HN 0.111 nan 8.210 nan 0.000 0.451 28 V N 5.336 125.336 119.914 0.145 0.000 2.435 28 V HA 0.438 4.630 4.120 0.120 0.000 0.290 28 V C -0.084 175.856 176.094 -0.257 0.000 1.030 28 V CA -0.685 61.567 62.300 -0.081 0.000 0.881 28 V CB 1.453 33.269 31.823 -0.011 0.000 0.983 28 V HN 0.719 nan 8.190 nan 0.000 0.445 29 E N 3.797 123.791 120.200 -0.342 0.000 2.171 29 E HA 0.583 5.005 4.350 0.120 0.000 0.271 29 E C -1.685 174.684 176.600 -0.385 0.000 0.916 29 E CA -0.546 55.684 56.400 -0.283 0.000 0.774 29 E CB 1.829 31.409 29.700 -0.200 0.000 1.128 29 E HN 0.601 nan 8.360 nan 0.000 0.403 30 Y N 1.032 121.329 120.300 -0.004 0.000 2.528 30 Y HA 0.374 4.992 4.550 0.115 0.000 0.335 30 Y C -0.766 175.258 175.900 0.205 0.000 1.093 30 Y CA -1.022 57.121 58.100 0.073 0.000 1.134 30 Y CB 1.177 39.660 38.460 0.037 0.000 1.253 30 Y HN 0.508 nan 8.280 nan 0.000 0.478 31 Y N 4.469 124.984 120.300 0.359 0.000 2.376 31 Y HA 0.644 5.267 4.550 0.121 0.000 0.340 31 Y C -1.525 174.635 175.900 0.433 0.000 0.965 31 Y CA -2.378 55.903 58.100 0.302 0.000 1.078 31 Y CB 0.863 39.421 38.460 0.164 0.000 1.193 31 Y HN 0.490 nan 8.280 nan 0.000 0.452 32 F N 1.593 121.839 119.950 0.492 0.000 2.745 32 F HA 0.803 5.402 4.527 0.120 0.000 0.316 32 F C -2.006 174.046 175.800 0.420 0.000 1.155 32 F CA -1.298 56.971 58.000 0.450 0.000 0.937 32 F CB 1.683 40.790 39.000 0.179 0.000 1.361 32 F HN 0.369 nan 8.300 nan 0.000 0.472 33 E N 2.079 122.594 120.200 0.525 0.000 2.302 33 E HA 0.389 4.811 4.350 0.120 0.000 0.263 33 E C -2.849 173.968 176.600 0.362 0.000 0.897 33 E CA -2.037 54.565 56.400 0.337 0.000 0.809 33 E CB 2.402 32.280 29.700 0.297 0.000 1.270 33 E HN 0.281 nan 8.360 nan 0.000 0.410 34 P HA 0.075 nan 4.420 nan 0.000 0.275 34 P C -0.436 176.963 177.300 0.165 0.000 1.266 34 P CA -0.338 62.910 63.100 0.246 0.000 0.793 34 P CB 0.542 32.354 31.700 0.186 0.000 1.074 35 N N -0.079 118.690 118.700 0.115 0.000 2.732 35 N HA 0.204 5.016 4.740 0.120 0.000 0.230 35 N C -0.184 175.360 175.510 0.058 0.000 1.487 35 N CA 0.129 53.232 53.050 0.088 0.000 0.765 35 N CB -0.374 38.170 38.487 0.095 0.000 1.384 35 N HN 0.651 nan 8.380 nan 0.000 0.530 36 G N 0.113 108.947 108.800 0.055 0.000 2.173 36 G HA2 -0.073 3.959 3.960 0.120 0.000 0.174 36 G HA3 -0.073 3.959 3.960 0.120 0.000 0.174 36 G C -0.599 174.320 174.900 0.032 0.000 1.025 36 G CA 0.034 45.159 45.100 0.041 0.000 0.706 36 G HN 1.137 nan 8.290 nan 0.000 0.499 37 V N -3.241 116.694 119.914 0.036 0.000 3.120 37 V HA 0.870 5.062 4.120 0.120 0.000 0.303 37 V C 0.524 176.633 176.094 0.024 0.000 1.238 37 V CA -0.573 61.739 62.300 0.021 0.000 1.008 37 V CB 1.218 33.033 31.823 -0.014 0.000 1.064 37 V HN 0.920 nan 8.190 nan 0.000 0.434 38 S N 2.389 118.095 115.700 0.010 0.000 2.573 38 S HA 0.240 4.782 4.470 0.120 0.000 0.277 38 S C -1.934 172.647 174.600 -0.031 0.000 1.346 38 S CA -0.354 57.842 58.200 -0.005 0.000 1.034 38 S CB 0.468 63.656 63.200 -0.020 0.000 0.879 38 S HN 0.782 nan 8.310 nan 0.000 0.528 39 P HA -0.023 nan 4.420 nan 0.000 0.231 39 P C 0.751 177.981 177.300 -0.116 0.000 1.158 39 P CA 0.953 63.900 63.100 -0.254 0.000 0.763 39 P CB 0.151 31.444 31.700 -0.678 0.000 0.805 40 E N -0.756 119.394 120.200 -0.083 0.000 2.110 40 E HA -0.035 4.387 4.350 0.120 0.000 0.193 40 E C 1.682 178.236 176.600 -0.077 0.000 0.950 40 E CA 0.298 56.655 56.400 -0.072 0.000 0.840 40 E CB -0.292 29.360 29.700 -0.080 0.000 0.809 40 E HN 0.258 nan 8.360 nan 0.000 0.465 41 E N 0.675 120.824 120.200 -0.084 0.000 2.409 41 E HA -0.123 4.299 4.350 0.120 0.000 0.198 41 E C 1.552 178.095 176.600 -0.094 0.000 1.024 41 E CA 0.413 56.758 56.400 -0.092 0.000 0.861 41 E CB 0.133 29.780 29.700 -0.089 0.000 0.788 41 E HN 0.175 nan 8.360 nan 0.000 0.521 42 A N 1.178 123.954 122.820 -0.074 0.000 1.838 42 A HA 0.093 4.485 4.320 0.120 0.000 0.215 42 A C 2.339 179.738 177.584 -0.308 0.000 1.273 42 A CA 0.989 52.951 52.037 -0.125 0.000 0.602 42 A CB -0.946 18.113 19.000 0.098 0.000 0.934 42 A HN 0.287 nan 8.150 nan 0.000 0.461 43 A N -0.615 121.970 122.820 -0.391 0.000 2.266 43 A HA 0.019 4.411 4.320 0.120 0.000 0.219 43 A C 2.014 179.470 177.584 -0.214 0.000 1.178 43 A CA 2.131 53.919 52.037 -0.414 0.000 0.678 43 A CB -1.203 17.743 19.000 -0.091 0.000 0.789 43 A HN 0.789 nan 8.150 nan 0.000 0.486 44 G N -0.782 107.952 108.800 -0.112 0.000 2.610 44 G HA2 -0.044 3.988 3.960 0.120 0.000 0.215 44 G HA3 -0.044 3.988 3.960 0.120 0.000 0.215 44 G C 1.560 176.477 174.900 0.029 0.000 1.243 44 G CA 0.497 45.606 45.100 0.016 0.000 0.847 44 G HN 0.508 nan 8.290 nan 0.000 0.560 45 R N 0.198 120.794 120.500 0.160 0.000 2.162 45 R HA -0.154 4.258 4.340 0.120 0.000 0.245 45 R C 2.556 178.772 176.300 -0.140 0.000 1.129 45 R CA 1.821 58.013 56.100 0.152 0.000 0.940 45 R CB -0.787 29.481 30.300 -0.054 0.000 0.875 45 R HN 0.366 nan 8.270 nan 0.000 0.437 46 I N 0.398 120.782 120.570 -0.310 0.000 2.229 46 I HA -0.330 3.912 4.170 0.120 0.000 0.250 46 I C 2.306 178.223 176.117 -0.333 0.000 1.096 46 I CA 1.641 62.683 61.300 -0.430 0.000 1.358 46 I CB -0.376 37.209 38.000 -0.693 0.000 1.047 46 I HN 0.314 nan 8.210 nan 0.000 0.422 47 A N -0.547 122.068 122.820 -0.342 0.000 2.238 47 A HA -0.021 4.371 4.320 0.120 0.000 0.210 47 A C 2.258 179.343 177.584 -0.833 0.000 1.179 47 A CA 0.899 52.684 52.037 -0.421 0.000 0.827 47 A CB -0.260 18.501 19.000 -0.398 0.000 0.856 47 A HN 0.465 nan 8.150 nan 0.000 0.488 48 S N 0.178 115.379 115.700 -0.832 0.000 2.355 48 S HA -0.188 4.354 4.470 0.120 0.000 0.210 48 S C 1.764 176.153 174.600 -0.351 0.000 1.035 48 S CA 1.363 59.065 58.200 -0.831 0.000 1.011 48 S CB -0.548 62.639 63.200 -0.023 0.000 1.000 48 S HN 0.449 nan 8.310 nan 0.000 0.423 49 E N 1.708 121.822 120.200 -0.144 0.000 2.094 49 E HA -0.198 4.224 4.350 0.120 0.000 0.232 49 E C 2.178 178.716 176.600 -0.103 0.000 1.055 49 E CA 1.903 58.247 56.400 -0.093 0.000 0.923 49 E CB -1.300 28.343 29.700 -0.095 0.000 0.815 49 E HN 0.819 nan 8.360 nan 0.000 0.502 50 S N 0.042 115.677 115.700 -0.110 0.000 2.977 50 S HA -0.050 4.492 4.470 0.120 0.000 0.241 50 S C 0.911 175.524 174.600 0.020 0.000 0.994 50 S CA 0.866 59.045 58.200 -0.035 0.000 1.054 50 S CB -0.520 62.720 63.200 0.067 0.000 0.818 50 S HN 0.351 nan 8.310 nan 0.000 0.534 51 S N 0.943 116.622 115.700 -0.035 0.000 5.078 51 S HA 0.204 4.746 4.470 0.120 0.000 0.180 51 S C 0.749 175.355 174.600 0.011 0.000 1.330 51 S CA -0.186 58.013 58.200 -0.003 0.000 0.972 51 S CB -0.584 62.660 63.200 0.072 0.000 2.034 51 S HN 0.720 nan 8.310 nan 0.000 0.615 52 I N 1.628 122.257 120.570 0.100 0.000 3.684 52 I HA 0.499 4.741 4.170 0.120 0.000 0.308 52 I C 1.228 177.427 176.117 0.137 0.000 1.263 52 I CA 0.593 61.965 61.300 0.119 0.000 1.174 52 I CB -1.529 36.560 38.000 0.148 0.000 1.021 52 I HN 0.989 nan 8.210 nan 0.000 0.451 53 G N 2.456 111.308 108.800 0.088 0.000 2.660 53 G HA2 -0.427 3.605 3.960 0.120 0.000 0.321 53 G HA3 -0.427 3.605 3.960 0.120 0.000 0.321 53 G C 0.260 175.277 174.900 0.195 0.000 1.246 53 G CA 1.358 46.508 45.100 0.085 0.000 1.000 53 G HN 0.874 nan 8.290 nan 0.000 0.550 54 T N -4.221 110.432 114.554 0.165 0.000 2.841 54 T HA 0.480 4.902 4.350 0.120 0.000 0.276 54 T C -0.291 174.563 174.700 0.256 0.000 1.003 54 T CA 0.642 62.852 62.100 0.183 0.000 0.995 54 T CB 1.575 70.564 68.868 0.202 0.000 1.260 54 T HN 2.188 nan 8.240 nan 0.000 0.581 55 W N -0.107 121.206 121.300 0.021 0.000 3.079 55 W HA -0.114 4.619 4.660 0.121 0.000 0.453 55 W C -0.609 175.916 176.519 0.010 0.000 1.859 55 W CA 1.076 58.433 57.345 0.020 0.000 0.459 55 W CB -0.931 28.549 29.460 0.035 0.000 2.859 55 W HN 0.939 nan 8.180 nan 0.000 0.416 56 T N 2.869 117.537 114.554 0.190 0.000 3.839 56 T HA 0.337 4.759 4.350 0.120 0.000 0.230 56 T C 0.232 174.717 174.700 -0.358 0.000 1.095 56 T CA 0.161 62.227 62.100 -0.058 0.000 1.470 56 T CB 0.885 69.722 68.868 -0.051 0.000 0.881 56 T HN 0.612 nan 8.240 nan 0.000 0.637 57 T N -0.045 114.087 114.554 -0.703 0.000 3.236 57 T HA 0.318 4.740 4.350 0.120 0.000 0.146 57 T C 0.916 175.295 174.700 -0.535 0.000 0.898 57 T CA -0.259 61.263 62.100 -0.964 0.000 0.882 57 T CB -0.176 67.698 68.868 -1.656 0.000 1.609 57 T HN 0.093 nan 8.240 nan 0.000 0.316 58 L N -0.015 120.919 121.223 -0.481 0.000 2.022 58 L HA 0.379 4.791 4.340 0.120 0.000 0.204 58 L C 1.179 178.364 176.870 0.524 0.000 1.076 58 L CA 1.107 56.158 54.840 0.351 0.000 0.749 58 L CB -0.659 41.848 42.059 0.748 0.000 0.903 58 L HN 0.538 nan 8.230 nan 0.000 0.439 59 W N 1.387 122.946 121.300 0.430 0.000 2.509 59 W HA 0.146 4.879 4.660 0.121 0.000 0.351 59 W C 0.473 177.093 176.519 0.168 0.000 1.107 59 W CA -0.906 56.569 57.345 0.216 0.000 1.264 59 W CB 0.846 30.392 29.460 0.144 0.000 1.312 59 W HN 0.005 nan 8.180 nan 0.000 0.608 60 K N 4.970 125.393 120.400 0.039 0.000 2.075 60 K HA -0.174 4.218 4.320 0.120 0.000 0.246 60 K C -0.014 176.711 176.600 0.207 0.000 1.293 60 K CA 0.009 56.309 56.287 0.022 0.000 1.342 60 K CB -0.655 31.704 32.500 -0.236 0.000 0.820 60 K HN 0.494 nan 8.250 nan 0.000 0.436 61 L N 5.916 127.259 121.223 0.200 0.000 2.720 61 L HA -0.091 4.321 4.340 0.120 0.000 0.289 61 L C -2.141 174.803 176.870 0.124 0.000 1.232 61 L CA -0.355 54.591 54.840 0.177 0.000 0.915 61 L CB 0.126 42.265 42.059 0.133 0.000 1.184 61 L HN 0.517 nan 8.230 nan 0.000 0.491 62 P HA 0.026 nan 4.420 nan 0.000 0.268 62 P C 0.168 177.507 177.300 0.065 0.000 1.204 62 P CA -0.148 63.006 63.100 0.090 0.000 0.768 62 P CB 0.879 32.626 31.700 0.079 0.000 0.842 63 E N 3.205 123.436 120.200 0.051 0.000 2.028 63 E HA -0.256 4.166 4.350 0.120 0.000 0.217 63 E C 1.449 178.071 176.600 0.036 0.000 1.039 63 E CA 1.898 58.321 56.400 0.038 0.000 0.882 63 E CB -0.670 29.048 29.700 0.030 0.000 0.794 63 E HN 0.393 nan 8.360 nan 0.000 0.488 64 M N -0.272 119.347 119.600 0.033 0.000 2.800 64 M HA 0.029 4.581 4.480 0.120 0.000 0.235 64 M C 1.207 177.525 176.300 0.031 0.000 1.057 64 M CA 0.976 56.294 55.300 0.029 0.000 1.066 64 M CB -0.055 32.559 32.600 0.025 0.000 1.558 64 M HN 0.272 nan 8.290 nan 0.000 0.551 65 A N 0.427 123.271 122.820 0.039 0.000 1.840 65 A HA -0.131 4.261 4.320 0.120 0.000 0.214 65 A C 2.112 179.724 177.584 0.046 0.000 1.198 65 A CA 1.626 53.691 52.037 0.048 0.000 0.608 65 A CB -0.688 18.351 19.000 0.064 0.000 0.839 65 A HN 0.540 nan 8.150 nan 0.000 0.443 66 K N 0.219 120.642 120.400 0.040 0.000 2.015 66 K HA -0.272 4.120 4.320 0.120 0.000 0.220 66 K C 2.159 178.780 176.600 0.036 0.000 1.055 66 K CA 2.290 58.594 56.287 0.029 0.000 0.951 66 K CB -0.469 32.046 32.500 0.024 0.000 0.725 66 K HN 0.420 nan 8.250 nan 0.000 0.449 67 R N 0.363 120.885 120.500 0.037 0.000 2.189 67 R HA 0.011 4.423 4.340 0.120 0.000 0.223 67 R C 1.567 177.894 176.300 0.045 0.000 1.092 67 R CA 1.035 57.161 56.100 0.043 0.000 0.989 67 R CB -0.136 30.187 30.300 0.040 0.000 0.876 67 R HN 0.122 nan 8.270 nan 0.000 0.457 68 S N 0.608 116.329 115.700 0.034 0.000 2.803 68 S HA 0.076 4.618 4.470 0.120 0.000 0.226 68 S C 0.327 174.966 174.600 0.065 0.000 0.962 68 S CA 0.187 58.398 58.200 0.017 0.000 0.968 68 S CB -0.159 63.039 63.200 -0.004 0.000 0.786 68 S HN 0.243 nan 8.310 nan 0.000 0.527 69 M N 0.962 120.620 119.600 0.097 0.000 2.283 69 M HA 0.481 5.033 4.480 0.120 0.000 0.314 69 M C 0.210 176.597 176.300 0.145 0.000 1.153 69 M CA -0.345 55.068 55.300 0.188 0.000 1.084 69 M CB 1.016 33.729 32.600 0.187 0.000 1.468 69 M HN 0.173 nan 8.290 nan 0.000 0.474 70 A N 1.692 124.602 122.820 0.149 0.000 2.322 70 A HA 0.817 5.209 4.320 0.120 0.000 0.327 70 A C -0.982 176.542 177.584 -0.100 0.000 1.134 70 A CA -0.680 51.283 52.037 -0.123 0.000 0.831 70 A CB 1.165 20.037 19.000 -0.213 0.000 1.288 70 A HN 0.783 nan 8.150 nan 0.000 0.472 71 K N 0.688 120.917 120.400 -0.286 0.000 2.588 71 K HA 0.384 4.776 4.320 0.120 0.000 0.250 71 K C -1.504 175.010 176.600 -0.144 0.000 0.972 71 K CA -0.577 55.586 56.287 -0.206 0.000 0.821 71 K CB 2.114 34.369 32.500 -0.409 0.000 1.249 71 K HN 0.502 nan 8.250 nan 0.000 0.442 72 V N 3.786 123.677 119.914 -0.038 0.000 2.409 72 V HA 0.081 4.273 4.120 0.120 0.000 0.270 72 V C 0.270 176.434 176.094 0.115 0.000 1.019 72 V CA 0.108 62.431 62.300 0.038 0.000 1.066 72 V CB -1.177 30.647 31.823 0.001 0.000 1.021 72 V HN 0.695 nan 8.190 nan 0.000 0.476 73 F N 3.772 123.706 119.950 -0.027 0.000 2.908 73 F HA 0.739 5.337 4.527 0.118 0.000 0.328 73 F C -0.261 175.645 175.800 0.176 0.000 1.211 73 F CA -0.951 57.075 58.000 0.044 0.000 1.291 73 F CB -0.104 38.925 39.000 0.050 0.000 0.962 73 F HN 0.456 nan 8.300 nan 0.000 0.505 74 Y N 1.309 121.353 120.300 -0.427 0.000 2.601 74 Y HA 0.426 5.050 4.550 0.122 0.000 0.354 74 Y C -2.633 173.137 175.900 -0.216 0.000 1.270 74 Y CA -1.654 56.212 58.100 -0.390 0.000 1.386 74 Y CB 0.966 39.040 38.460 -0.643 0.000 1.362 74 Y HN 0.132 nan 8.280 nan 0.000 0.504 75 L N 6.823 128.231 121.223 0.308 0.000 2.673 75 L HA 0.324 4.736 4.340 0.120 0.000 0.255 75 L C -1.095 175.845 176.870 0.117 0.000 1.015 75 L CA -0.236 54.787 54.840 0.305 0.000 0.930 75 L CB 0.993 43.108 42.059 0.094 0.000 1.185 75 L HN 0.876 nan 8.230 nan 0.000 0.457 76 E N 3.295 123.637 120.200 0.236 0.000 2.446 76 E HA 0.415 4.837 4.350 0.120 0.000 0.251 76 E C -1.138 175.593 176.600 0.219 0.000 1.087 76 E CA -0.789 55.624 56.400 0.022 0.000 0.937 76 E CB 1.947 31.599 29.700 -0.081 0.000 1.254 76 E HN 0.497 nan 8.360 nan 0.000 0.479 77 K N 0.521 121.000 120.400 0.132 0.000 2.110 77 K HA 0.154 4.546 4.320 0.120 0.000 0.263 77 K C -1.183 175.369 176.600 -0.079 0.000 0.975 77 K CA -0.517 55.755 56.287 -0.026 0.000 0.895 77 K CB 0.920 33.327 32.500 -0.155 0.000 1.060 77 K HN 0.617 nan 8.250 nan 0.000 0.448 78 H N 1.943 120.796 119.070 -0.362 0.000 3.026 78 H HA 0.249 4.877 4.556 0.120 0.000 0.352 78 H C -0.113 175.034 175.328 -0.302 0.000 1.090 78 H CA 0.603 56.503 56.048 -0.246 0.000 1.268 78 H CB 1.225 30.873 29.762 -0.190 0.000 1.816 78 H HN 0.941 nan 8.280 nan 0.000 0.518 79 G N 4.282 112.738 108.800 -0.573 0.000 2.622 79 G HA2 -0.315 3.717 3.960 0.120 0.000 0.272 79 G HA3 -0.315 3.717 3.960 0.120 0.000 0.272 79 G C 0.719 175.477 174.900 -0.237 0.000 1.308 79 G CA 0.467 45.362 45.100 -0.341 0.000 0.919 79 G HN 0.839 nan 8.290 nan 0.000 0.565 80 E N 1.432 121.577 120.200 -0.091 0.000 2.381 80 E HA 0.298 4.720 4.350 0.120 0.000 0.198 80 E C 0.978 177.480 176.600 -0.162 0.000 1.204 80 E CA 1.272 57.613 56.400 -0.099 0.000 0.998 80 E CB -0.572 29.120 29.700 -0.012 0.000 1.080 80 E HN 1.560 nan 8.360 nan 0.000 0.481 81 G N -0.593 107.975 108.800 -0.386 0.000 2.827 81 G HA2 0.515 4.547 3.960 0.120 0.000 0.202 81 G HA3 0.515 4.547 3.960 0.120 0.000 0.202 81 G C -1.484 172.687 174.900 -1.215 0.000 1.185 81 G CA -0.707 44.048 45.100 -0.574 0.000 0.920 81 G HN 0.143 nan 8.290 nan 0.000 0.550 82 Y N -1.458 118.394 120.300 -0.748 0.000 2.655 82 Y HA 0.655 5.277 4.550 0.119 0.000 0.336 82 Y C -0.821 174.718 175.900 -0.601 0.000 1.154 82 Y CA -1.178 56.552 58.100 -0.616 0.000 1.055 82 Y CB 2.106 40.151 38.460 -0.691 0.000 1.295 82 Y HN 0.207 nan 8.280 nan 0.000 0.465 83 I N 2.109 122.664 120.570 -0.024 0.000 2.328 83 I HA 0.533 4.775 4.170 0.120 0.000 0.287 83 I C 0.301 176.531 176.117 0.187 0.000 1.012 83 I CA -0.733 60.565 61.300 -0.005 0.000 1.195 83 I CB 0.319 38.245 38.000 -0.124 0.000 1.350 83 I HN 0.774 nan 8.210 nan 0.000 0.464 84 A N 7.623 130.652 122.820 0.348 0.000 2.274 84 A HA 0.781 5.173 4.320 0.120 0.000 0.297 84 A C -0.063 177.508 177.584 -0.022 0.000 1.191 84 A CA -0.525 51.654 52.037 0.236 0.000 0.889 84 A CB 0.999 20.144 19.000 0.241 0.000 1.294 84 A HN 0.604 nan 8.150 nan 0.000 0.506 85 K N 0.339 120.682 120.400 -0.095 0.000 2.581 85 K HA 0.489 4.881 4.320 0.120 0.000 0.249 85 K C -1.744 174.936 176.600 0.135 0.000 0.966 85 K CA -0.066 56.151 56.287 -0.118 0.000 0.811 85 K CB 1.791 34.046 32.500 -0.409 0.000 1.223 85 K HN 0.585 nan 8.250 nan 0.000 0.438 86 I N 2.253 122.932 120.570 0.181 0.000 2.441 86 I HA 0.433 4.675 4.170 0.120 0.000 0.295 86 I C -0.059 175.985 176.117 -0.122 0.000 0.994 86 I CA -0.870 60.447 61.300 0.030 0.000 1.144 86 I CB 1.903 39.849 38.000 -0.090 0.000 1.314 86 I HN 0.614 nan 8.210 nan 0.000 0.445 87 A N 6.265 128.912 122.820 -0.288 0.000 2.312 87 A HA 0.744 5.136 4.320 0.120 0.000 0.326 87 A C -1.525 175.716 177.584 -0.573 0.000 1.172 87 A CA -0.262 51.496 52.037 -0.465 0.000 0.821 87 A CB 0.586 19.138 19.000 -0.748 0.000 1.166 87 A HN 0.593 nan 8.150 nan 0.000 0.493 88 Y N 2.031 122.325 120.300 -0.009 0.000 2.338 88 Y HA 0.443 5.068 4.550 0.125 0.000 0.333 88 Y C -2.247 173.735 175.900 0.136 0.000 0.968 88 Y CA -2.588 55.570 58.100 0.096 0.000 1.123 88 Y CB 2.057 40.681 38.460 0.273 0.000 1.165 88 Y HN 0.501 nan 8.280 nan 0.000 0.452 89 P HA 0.097 nan 4.420 nan 0.000 0.276 89 P C 0.181 177.601 177.300 0.200 0.000 1.243 89 P CA -0.107 63.096 63.100 0.172 0.000 0.768 89 P CB 1.135 32.901 31.700 0.110 0.000 0.856 90 L N 3.281 124.644 121.223 0.233 0.000 3.694 90 L HA -0.047 4.365 4.340 0.120 0.000 0.273 90 L C 0.999 177.933 176.870 0.105 0.000 1.258 90 L CA 0.812 55.823 54.840 0.285 0.000 0.993 90 L CB -1.671 40.558 42.059 0.282 0.000 1.392 90 L HN 0.485 nan 8.230 nan 0.000 0.406 91 T N -4.803 109.732 114.554 -0.031 0.000 3.085 91 T HA 0.230 4.652 4.350 0.120 0.000 0.264 91 T C 1.294 175.894 174.700 -0.166 0.000 1.019 91 T CA -0.218 61.853 62.100 -0.049 0.000 0.910 91 T CB 0.400 69.255 68.868 -0.022 0.000 1.059 91 T HN 0.267 nan 8.240 nan 0.000 0.542 92 L N -0.619 120.370 121.223 -0.389 0.000 2.731 92 L HA 0.504 4.916 4.340 0.120 0.000 0.240 92 L C -0.320 175.956 176.870 -0.990 0.000 1.120 92 L CA -0.020 54.403 54.840 -0.695 0.000 0.913 92 L CB 0.394 41.876 42.059 -0.961 0.000 1.213 92 L HN 0.192 nan 8.230 nan 0.000 0.515 93 F N -0.293 119.669 119.950 0.020 0.000 2.671 93 F HA 0.369 4.966 4.527 0.118 0.000 0.373 93 F C 0.353 176.201 175.800 0.079 0.000 1.122 93 F CA -1.206 56.816 58.000 0.037 0.000 1.082 93 F CB 0.858 39.891 39.000 0.055 0.000 1.399 93 F HN -0.203 nan 8.300 nan 0.000 0.509 94 E N 0.218 120.602 120.200 0.308 0.000 2.216 94 E HA 0.348 4.770 4.350 0.120 0.000 0.260 94 E C -1.261 175.464 176.600 0.208 0.000 0.880 94 E CA -0.721 55.778 56.400 0.165 0.000 0.765 94 E CB 1.100 30.864 29.700 0.106 0.000 1.174 94 E HN 0.621 nan 8.360 nan 0.000 0.417 95 E N 2.834 123.098 120.200 0.107 0.000 2.435 95 E HA 0.273 4.695 4.350 0.120 0.000 0.254 95 E C 0.949 177.438 176.600 -0.185 0.000 1.289 95 E CA -0.247 56.066 56.400 -0.144 0.000 0.983 95 E CB 0.299 29.629 29.700 -0.617 0.000 1.010 95 E HN 0.858 nan 8.360 nan 0.000 0.509 96 G N 0.725 109.329 108.800 -0.326 0.000 3.718 96 G HA2 -0.426 3.606 3.960 0.120 0.000 0.224 96 G HA3 -0.426 3.606 3.960 0.120 0.000 0.224 96 G C 0.740 175.499 174.900 -0.236 0.000 1.328 96 G CA 0.736 45.627 45.100 -0.349 0.000 0.974 96 G HN 0.649 nan 8.290 nan 0.000 0.579 97 S N 1.394 117.086 115.700 -0.013 0.000 2.686 97 S HA 0.441 4.983 4.470 0.120 0.000 0.324 97 S C 1.626 176.300 174.600 0.124 0.000 1.172 97 S CA 0.571 58.793 58.200 0.036 0.000 1.127 97 S CB 0.093 63.322 63.200 0.049 0.000 1.338 97 S HN 1.008 nan 8.310 nan 0.000 0.547 98 L N 6.117 127.413 121.223 0.122 0.000 2.093 98 L HA -0.001 4.411 4.340 0.120 0.000 0.208 98 L C 1.798 178.457 176.870 -0.351 0.000 1.085 98 L CA 1.378 56.189 54.840 -0.049 0.000 0.755 98 L CB -0.326 41.662 42.059 -0.119 0.000 0.904 98 L HN 0.527 nan 8.230 nan 0.000 0.435 99 V N 0.529 120.288 119.914 -0.258 0.000 2.453 99 V HA -0.323 3.869 4.120 0.120 0.000 0.252 99 V C 2.683 178.737 176.094 -0.065 0.000 1.068 99 V CA 2.207 64.386 62.300 -0.201 0.000 1.070 99 V CB -0.878 30.934 31.823 -0.018 0.000 0.664 99 V HN 0.658 nan 8.190 nan 0.000 0.461 100 Q N -0.328 119.476 119.800 0.008 0.000 1.994 100 Q HA -0.170 4.242 4.340 0.120 0.000 0.198 100 Q C 2.307 178.372 176.000 0.108 0.000 0.976 100 Q CA 1.753 57.601 55.803 0.075 0.000 0.828 100 Q CB -0.448 28.347 28.738 0.096 0.000 0.894 100 Q HN 0.494 nan 8.270 nan 0.000 0.432 101 L N 1.046 122.343 121.223 0.123 0.000 2.056 101 L HA -0.288 4.124 4.340 0.120 0.000 0.237 101 L C 2.296 179.243 176.870 0.128 0.000 1.106 101 L CA 2.393 57.253 54.840 0.033 0.000 0.829 101 L CB -1.448 40.483 42.059 -0.213 0.000 0.924 101 L HN 0.245 nan 8.230 nan 0.000 0.447 102 F N -0.204 119.591 119.950 -0.258 0.000 2.091 102 F HA -0.245 4.335 4.527 0.088 0.000 0.299 102 F C 2.924 178.673 175.800 -0.084 0.000 1.103 102 F CA 1.559 59.443 58.000 -0.193 0.000 1.228 102 F CB -1.605 37.290 39.000 -0.174 0.000 0.984 102 F HN 0.157 nan 8.300 nan 0.000 0.477 103 S N -0.655 115.144 115.700 0.164 0.000 2.413 103 S HA -0.262 4.280 4.470 0.120 0.000 0.237 103 S C 2.139 176.757 174.600 0.030 0.000 1.044 103 S CA 1.168 59.425 58.200 0.096 0.000 1.024 103 S CB -0.470 62.776 63.200 0.076 0.000 0.829 103 S HN 0.406 nan 8.310 nan 0.000 0.475 104 A N 0.266 123.093 122.820 0.011 0.000 1.859 104 A HA 0.152 4.544 4.320 0.120 0.000 0.212 104 A C 1.758 179.269 177.584 -0.120 0.000 1.238 104 A CA 0.938 52.944 52.037 -0.052 0.000 0.613 104 A CB -0.595 18.372 19.000 -0.054 0.000 0.904 104 A HN 0.745 nan 8.150 nan 0.000 0.457 105 V N -3.526 116.280 119.914 -0.180 0.000 3.292 105 V HA 0.662 4.854 4.120 0.120 0.000 0.372 105 V C 0.453 176.335 176.094 -0.353 0.000 1.249 105 V CA 0.741 62.895 62.300 -0.243 0.000 1.378 105 V CB -0.670 30.948 31.823 -0.341 0.000 1.245 105 V HN 0.998 nan 8.190 nan 0.000 0.467 106 A N -1.035 121.598 122.820 -0.313 0.000 2.405 106 A HA 0.632 5.024 4.320 0.120 0.000 0.224 106 A C 1.094 178.631 177.584 -0.078 0.000 1.245 106 A CA 0.325 52.157 52.037 -0.342 0.000 1.203 106 A CB -0.553 18.271 19.000 -0.293 0.000 1.108 106 A HN 0.789 nan 8.150 nan 0.000 0.451 107 G N 0.954 109.699 108.800 -0.093 0.000 2.832 107 G HA2 0.154 4.186 3.960 0.120 0.000 0.187 107 G HA3 0.154 4.186 3.960 0.120 0.000 0.187 107 G C 0.756 175.707 174.900 0.085 0.000 1.817 107 G CA 0.836 45.957 45.100 0.035 0.000 0.896 107 G HN 0.292 nan 8.290 nan 0.000 0.453 108 N N -0.299 118.419 118.700 0.028 0.000 2.446 108 N HA 0.031 4.843 4.740 0.120 0.000 0.179 108 N C 2.010 177.530 175.510 0.016 0.000 1.054 108 N CA 0.040 53.120 53.050 0.049 0.000 0.905 108 N CB 0.136 38.638 38.487 0.025 0.000 0.973 108 N HN 0.115 nan 8.380 nan 0.000 0.448 109 V N 0.543 120.403 119.914 -0.091 0.000 2.250 109 V HA -0.242 3.950 4.120 0.120 0.000 0.250 109 V C 1.266 177.272 176.094 -0.146 0.000 1.060 109 V CA 1.607 63.772 62.300 -0.226 0.000 1.030 109 V CB -0.534 31.064 31.823 -0.376 0.000 0.643 109 V HN 0.310 nan 8.190 nan 0.000 0.445 110 F N -0.040 119.874 119.950 -0.060 0.000 2.724 110 F HA 0.024 4.616 4.527 0.109 0.000 0.297 110 F C 1.815 177.663 175.800 0.080 0.000 1.200 110 F CA 0.326 58.320 58.000 -0.011 0.000 1.468 110 F CB -0.310 38.730 39.000 0.066 0.000 1.116 110 F HN 0.312 nan 8.300 nan 0.000 0.599 111 G N -0.689 108.239 108.800 0.213 0.000 2.834 111 G HA2 0.121 4.153 3.960 0.120 0.000 0.198 111 G HA3 0.121 4.153 3.960 0.120 0.000 0.198 111 G C 0.602 175.564 174.900 0.104 0.000 1.070 111 G CA -0.405 44.789 45.100 0.157 0.000 0.771 111 G HN 0.034 nan 8.290 nan 0.000 0.601 112 M N 1.759 121.395 119.600 0.060 0.000 2.213 112 M HA -0.133 4.419 4.480 0.120 0.000 0.467 112 M C 1.282 177.602 176.300 0.034 0.000 1.377 112 M CA -0.032 55.281 55.300 0.021 0.000 0.727 112 M CB 0.504 33.084 32.600 -0.033 0.000 1.983 112 M HN 0.123 nan 8.290 nan 0.000 0.539 113 K N 3.549 123.965 120.400 0.027 0.000 1.991 113 K HA -0.116 4.276 4.320 0.120 0.000 0.212 113 K C 1.862 178.476 176.600 0.024 0.000 1.049 113 K CA 1.889 58.194 56.287 0.031 0.000 0.932 113 K CB -1.010 31.503 32.500 0.022 0.000 0.717 113 K HN 0.810 nan 8.250 nan 0.000 0.441 114 A N 1.007 123.822 122.820 -0.009 0.000 2.330 114 A HA 0.000 4.392 4.320 0.120 0.000 0.207 114 A C 0.109 177.710 177.584 0.029 0.000 1.261 114 A CA 0.874 52.905 52.037 -0.010 0.000 0.753 114 A CB -1.196 17.763 19.000 -0.070 0.000 0.754 114 A HN 0.234 nan 8.150 nan 0.000 0.512 115 L N -2.866 118.392 121.223 0.058 0.000 2.354 115 L HA 0.431 4.843 4.340 0.120 0.000 0.264 115 L C 1.020 177.977 176.870 0.146 0.000 1.008 115 L CA -0.706 54.206 54.840 0.120 0.000 0.819 115 L CB 1.784 43.903 42.059 0.101 0.000 1.339 115 L HN -0.012 nan 8.230 nan 0.000 0.420 116 K N 0.150 120.660 120.400 0.184 0.000 2.190 116 K HA 0.224 4.616 4.320 0.120 0.000 0.202 116 K C 0.101 176.841 176.600 0.232 0.000 1.045 116 K CA 0.478 56.869 56.287 0.173 0.000 0.976 116 K CB 0.403 33.001 32.500 0.163 0.000 0.849 116 K HN 0.517 nan 8.250 nan 0.000 0.468 117 N N -0.249 118.608 118.700 0.262 0.000 2.455 117 N HA 0.386 5.198 4.740 0.120 0.000 0.278 117 N C -2.113 173.507 175.510 0.183 0.000 1.291 117 N CA -0.608 52.615 53.050 0.289 0.000 0.780 117 N CB 1.990 40.611 38.487 0.224 0.000 1.520 117 N HN -0.108 nan 8.380 nan 0.000 0.486 118 L N 0.617 121.787 121.223 -0.089 0.000 2.614 118 L HA 0.503 4.915 4.340 0.120 0.000 0.264 118 L C -1.386 175.538 176.870 0.091 0.000 0.940 118 L CA -0.279 54.590 54.840 0.047 0.000 0.903 118 L CB 1.231 43.269 42.059 -0.036 0.000 1.306 118 L HN 0.569 nan 8.230 nan 0.000 0.410 119 R N 4.353 125.019 120.500 0.276 0.000 2.670 119 R HA 0.560 4.972 4.340 0.120 0.000 0.289 119 R C -1.611 174.888 176.300 0.332 0.000 0.965 119 R CA -0.936 55.327 56.100 0.272 0.000 0.899 119 R CB 1.947 32.338 30.300 0.151 0.000 1.173 119 R HN 0.654 nan 8.270 nan 0.000 0.456 120 L N 5.725 127.111 121.223 0.272 0.000 2.278 120 L HA 0.106 4.518 4.340 0.120 0.000 0.287 120 L C 0.266 177.139 176.870 0.004 0.000 1.072 120 L CA 0.057 54.947 54.840 0.084 0.000 0.819 120 L CB 1.183 43.223 42.059 -0.032 0.000 1.176 120 L HN 0.740 nan 8.230 nan 0.000 0.435 121 L N 3.903 125.084 121.223 -0.071 0.000 2.145 121 L HA 0.258 4.670 4.340 0.120 0.000 0.201 121 L C 0.747 177.525 176.870 -0.153 0.000 1.075 121 L CA 1.074 55.872 54.840 -0.071 0.000 0.773 121 L CB -0.402 41.630 42.059 -0.046 0.000 0.936 121 L HN 0.661 nan 8.230 nan 0.000 0.451 122 D N -2.324 117.938 120.400 -0.230 0.000 2.692 122 D HA 0.373 5.085 4.640 0.120 0.000 0.290 122 D C -1.657 174.403 176.300 -0.399 0.000 1.281 122 D CA -0.502 53.261 54.000 -0.395 0.000 0.804 122 D CB 1.632 42.212 40.800 -0.365 0.000 1.331 122 D HN -0.185 nan 8.370 nan 0.000 0.432 123 F N -0.809 118.818 119.950 -0.538 0.000 2.650 123 F HA 0.633 5.233 4.527 0.121 0.000 0.310 123 F C -1.664 173.621 175.800 -0.859 0.000 1.112 123 F CA -0.881 56.818 58.000 -0.503 0.000 0.986 123 F CB 1.053 39.836 39.000 -0.361 0.000 1.285 123 F HN 0.139 nan 8.300 nan 0.000 0.440 124 H N 1.139 120.225 119.070 0.026 0.000 2.547 124 H HA 0.598 5.229 4.556 0.124 0.000 0.342 124 H C -2.950 172.476 175.328 0.164 0.000 1.048 124 H CA -2.626 53.487 56.048 0.108 0.000 1.204 124 H CB 1.714 31.518 29.762 0.070 0.000 1.493 124 H HN 0.390 nan 8.280 nan 0.000 0.511 125 P HA 0.160 nan 4.420 nan 0.000 0.292 125 P C -2.592 174.857 177.300 0.248 0.000 1.326 125 P CA -1.856 61.371 63.100 0.212 0.000 0.787 125 P CB 0.649 32.493 31.700 0.240 0.000 0.903 126 P HA -0.124 nan 4.420 nan 0.000 0.261 126 P C 0.797 178.271 177.300 0.289 0.000 1.183 126 P CA 0.176 63.411 63.100 0.225 0.000 0.761 126 P CB 0.475 32.291 31.700 0.193 0.000 0.785 127 Y N 3.678 124.060 120.300 0.137 0.000 1.782 127 Y HA -0.389 4.234 4.550 0.122 0.000 0.187 127 Y C 2.309 178.302 175.900 0.154 0.000 1.078 127 Y CA 2.765 60.942 58.100 0.129 0.000 0.905 127 Y CB -1.244 37.285 38.460 0.115 0.000 0.749 127 Y HN 0.372 nan 8.280 nan 0.000 0.580 128 E N -1.582 118.853 120.200 0.391 0.000 2.477 128 E HA -0.308 4.114 4.350 0.120 0.000 0.223 128 E C 1.636 178.303 176.600 0.112 0.000 1.118 128 E CA 1.842 58.393 56.400 0.252 0.000 0.875 128 E CB -0.678 29.158 29.700 0.227 0.000 0.758 128 E HN 0.772 nan 8.360 nan 0.000 0.491 129 Y N -1.521 118.766 120.300 -0.020 0.000 2.539 129 Y HA 0.167 4.786 4.550 0.115 0.000 0.284 129 Y C 1.861 177.696 175.900 -0.108 0.000 1.134 129 Y CA 0.460 58.480 58.100 -0.134 0.000 1.251 129 Y CB -0.093 38.292 38.460 -0.126 0.000 1.260 129 Y HN 0.086 nan 8.280 nan 0.000 0.528 130 L N 1.760 122.962 121.223 -0.034 0.000 2.313 130 L HA 0.013 4.425 4.340 0.120 0.000 0.214 130 L C 2.165 179.030 176.870 -0.008 0.000 1.119 130 L CA 1.111 55.855 54.840 -0.160 0.000 0.809 130 L CB -0.453 41.443 42.059 -0.272 0.000 0.933 130 L HN 0.252 nan 8.230 nan 0.000 0.449 131 R N -2.014 118.452 120.500 -0.056 0.000 2.346 131 R HA -0.071 4.341 4.340 0.120 0.000 0.199 131 R C -0.011 176.296 176.300 0.011 0.000 1.015 131 R CA 0.656 56.662 56.100 -0.157 0.000 1.058 131 R CB -0.748 29.262 30.300 -0.483 0.000 0.921 131 R HN 0.424 nan 8.270 nan 0.000 0.475 132 H N -0.216 118.824 119.070 -0.050 0.000 2.472 132 H HA 0.346 4.974 4.556 0.120 0.000 0.287 132 H C -1.439 173.849 175.328 -0.068 0.000 1.112 132 H CA -0.376 55.613 56.048 -0.098 0.000 1.021 132 H CB -0.001 29.658 29.762 -0.172 0.000 1.635 132 H HN 0.037 nan 8.280 nan 0.000 0.559 133 F N -0.543 119.390 119.950 -0.028 0.000 2.591 133 F HA 0.293 4.887 4.527 0.112 0.000 0.309 133 F C 0.801 176.615 175.800 0.022 0.000 1.098 133 F CA -1.296 56.674 58.000 -0.051 0.000 0.937 133 F CB 1.931 40.863 39.000 -0.114 0.000 1.250 133 F HN -0.150 nan 8.300 nan 0.000 0.447 134 K N 1.461 121.905 120.400 0.074 0.000 2.426 134 K HA 0.388 4.780 4.320 0.120 0.000 0.193 134 K C 0.943 177.609 176.600 0.111 0.000 1.028 134 K CA 0.443 56.774 56.287 0.073 0.000 1.047 134 K CB -0.018 32.478 32.500 -0.006 0.000 0.821 134 K HN 0.880 nan 8.250 nan 0.000 0.513 135 G N 1.761 110.622 108.800 0.102 0.000 2.750 135 G HA2 -0.218 3.814 3.960 0.120 0.000 0.228 135 G HA3 -0.218 3.814 3.960 0.120 0.000 0.228 135 G C -2.775 172.190 174.900 0.107 0.000 1.367 135 G CA -1.058 44.078 45.100 0.060 0.000 0.871 135 G HN -0.072 nan 8.290 nan 0.000 0.560 136 P HA 0.238 nan 4.420 nan 0.000 0.274 136 P C 0.502 177.898 177.300 0.160 0.000 1.256 136 P CA -0.027 63.169 63.100 0.161 0.000 0.795 136 P CB 0.753 32.553 31.700 0.166 0.000 1.038 137 Q N -0.071 119.877 119.800 0.248 0.000 2.378 137 Q HA 0.115 4.527 4.340 0.120 0.000 0.216 137 Q C 0.475 176.603 176.000 0.214 0.000 0.892 137 Q CA 0.851 56.786 55.803 0.221 0.000 0.931 137 Q CB 0.083 28.972 28.738 0.252 0.000 1.086 137 Q HN 0.441 nan 8.270 nan 0.000 0.528 138 F N -0.746 119.246 119.950 0.069 0.000 2.640 138 F HA 0.331 4.930 4.527 0.120 0.000 0.285 138 F C 1.359 177.171 175.800 0.020 0.000 1.031 138 F CA 0.232 58.269 58.000 0.062 0.000 1.240 138 F CB 0.719 39.774 39.000 0.091 0.000 1.011 138 F HN 0.215 nan 8.300 nan 0.000 0.656 139 G N 1.012 109.976 108.800 0.274 0.000 2.641 139 G HA2 -0.286 3.746 3.960 0.120 0.000 0.254 139 G HA3 -0.286 3.746 3.960 0.120 0.000 0.254 139 G C 0.580 175.517 174.900 0.062 0.000 1.315 139 G CA -0.178 44.998 45.100 0.126 0.000 0.907 139 G HN 0.057 nan 8.290 nan 0.000 0.572 140 V N 0.799 120.644 119.914 -0.115 0.000 2.970 140 V HA -0.093 4.099 4.120 0.120 0.000 0.260 140 V C 2.739 178.704 176.094 -0.214 0.000 1.100 140 V CA 2.563 64.610 62.300 -0.421 0.000 1.122 140 V CB -0.126 31.269 31.823 -0.713 0.000 0.721 140 V HN 0.587 nan 8.190 nan 0.000 0.483 141 Q N 0.813 120.563 119.800 -0.084 0.000 1.984 141 Q HA 0.015 4.427 4.340 0.120 0.000 0.196 141 Q C 2.451 178.454 176.000 0.006 0.000 0.975 141 Q CA 1.886 57.666 55.803 -0.038 0.000 0.827 141 Q CB -1.187 27.535 28.738 -0.027 0.000 0.894 141 Q HN 0.541 nan 8.270 nan 0.000 0.438 142 G N 1.398 110.240 108.800 0.070 0.000 2.545 142 G HA2 -0.254 3.778 3.960 0.120 0.000 0.217 142 G HA3 -0.254 3.778 3.960 0.120 0.000 0.217 142 G C 1.619 176.510 174.900 -0.016 0.000 1.218 142 G CA 1.012 46.221 45.100 0.182 0.000 0.787 142 G HN 0.317 nan 8.290 nan 0.000 0.571 143 I N 0.298 120.714 120.570 -0.256 0.000 2.143 143 I HA -0.291 3.951 4.170 0.120 0.000 0.245 143 I C 2.906 178.628 176.117 -0.658 0.000 1.068 143 I CA 1.731 62.467 61.300 -0.939 0.000 1.326 143 I CB -0.237 37.625 38.000 -0.231 0.000 1.028 143 I HN 0.145 nan 8.210 nan 0.000 0.412 144 R N 0.404 120.811 120.500 -0.154 0.000 2.148 144 R HA -0.192 4.220 4.340 0.120 0.000 0.227 144 R C 2.137 178.434 176.300 -0.006 0.000 1.103 144 R CA 1.364 57.456 56.100 -0.012 0.000 0.983 144 R CB -0.026 30.305 30.300 0.051 0.000 0.874 144 R HN 0.436 nan 8.270 nan 0.000 0.451 145 E N -0.325 119.868 120.200 -0.011 0.000 2.021 145 E HA -0.164 4.258 4.350 0.120 0.000 0.189 145 E C 1.781 178.480 176.600 0.165 0.000 0.980 145 E CA 1.338 57.789 56.400 0.084 0.000 0.803 145 E CB -0.193 29.581 29.700 0.123 0.000 0.766 145 E HN 0.420 nan 8.360 nan 0.000 0.449 146 F N -0.041 119.988 119.950 0.132 0.000 2.134 146 F HA -0.127 4.470 4.527 0.118 0.000 0.299 146 F C 2.183 178.044 175.800 0.102 0.000 1.097 146 F CA 0.690 58.760 58.000 0.116 0.000 1.264 146 F CB -0.431 38.647 39.000 0.130 0.000 1.001 146 F HN -0.060 nan 8.300 nan 0.000 0.479 147 M N 0.609 120.444 119.600 0.390 0.000 2.254 147 M HA 0.192 4.744 4.480 0.120 0.000 0.265 147 M C 1.840 178.249 176.300 0.182 0.000 1.066 147 M CA 1.501 56.986 55.300 0.310 0.000 1.123 147 M CB -0.993 31.749 32.600 0.236 0.000 1.388 147 M HN 0.622 nan 8.290 nan 0.000 0.425 148 G N 0.460 109.341 108.800 0.136 0.000 2.159 148 G HA2 -0.126 3.906 3.960 0.120 0.000 0.170 148 G HA3 -0.126 3.906 3.960 0.120 0.000 0.170 148 G C -0.167 174.784 174.900 0.086 0.000 1.007 148 G CA -0.358 44.806 45.100 0.108 0.000 0.672 148 G HN 0.284 nan 8.290 nan 0.000 0.507 149 V N 1.912 121.878 119.914 0.087 0.000 2.313 149 V HA 0.390 4.582 4.120 0.120 0.000 0.278 149 V C 1.281 177.425 176.094 0.083 0.000 1.017 149 V CA 0.142 62.491 62.300 0.083 0.000 0.823 149 V CB 1.089 32.966 31.823 0.091 0.000 1.010 149 V HN 0.564 nan 8.190 nan 0.000 0.443 150 K N 1.982 122.423 120.400 0.067 0.000 2.067 150 K HA 0.030 4.422 4.320 0.120 0.000 0.203 150 K C 0.983 177.620 176.600 0.062 0.000 1.048 150 K CA 1.109 57.431 56.287 0.058 0.000 0.954 150 K CB 0.266 32.793 32.500 0.044 0.000 0.737 150 K HN 0.508 nan 8.250 nan 0.000 0.444 151 D N 0.745 121.181 120.400 0.061 0.000 2.527 151 D HA 0.014 4.726 4.640 0.120 0.000 0.249 151 D C 0.444 176.793 176.300 0.083 0.000 1.029 151 D CA 0.171 54.210 54.000 0.064 0.000 0.951 151 D CB 0.179 41.009 40.800 0.050 0.000 1.093 151 D HN 0.165 nan 8.370 nan 0.000 0.464 152 R N 0.585 121.131 120.500 0.077 0.000 3.160 152 R HA 0.086 4.498 4.340 0.120 0.000 0.289 152 R C -2.213 174.151 176.300 0.106 0.000 1.014 152 R CA -0.438 55.710 56.100 0.079 0.000 1.188 152 R CB -1.489 28.848 30.300 0.062 0.000 1.177 152 R HN 0.073 nan 8.270 nan 0.000 0.523 153 P HA 0.317 nan 4.420 nan 0.000 0.284 153 P C -0.697 176.629 177.300 0.043 0.000 1.287 153 P CA -0.742 62.423 63.100 0.108 0.000 0.824 153 P CB 0.708 32.459 31.700 0.085 0.000 1.180 154 L N 0.552 121.752 121.223 -0.039 0.000 2.307 154 L HA 0.444 4.856 4.340 0.120 0.000 0.282 154 L C 0.319 177.149 176.870 -0.067 0.000 1.051 154 L CA -0.298 54.491 54.840 -0.086 0.000 0.804 154 L CB 1.205 43.110 42.059 -0.256 0.000 1.197 154 L HN 0.432 nan 8.230 nan 0.000 0.431 155 T N 0.367 114.902 114.554 -0.033 0.000 2.824 155 T HA 0.840 5.262 4.350 0.120 0.000 0.280 155 T C -0.468 174.209 174.700 -0.039 0.000 0.995 155 T CA -0.761 61.320 62.100 -0.032 0.000 1.009 155 T CB 2.156 71.013 68.868 -0.019 0.000 0.955 155 T HN 0.731 nan 8.240 nan 0.000 0.452 156 A N 2.164 124.952 122.820 -0.052 0.000 2.566 156 A HA 0.716 5.108 4.320 0.120 0.000 0.297 156 A C -0.470 177.070 177.584 -0.074 0.000 1.059 156 A CA -1.015 50.983 52.037 -0.066 0.000 0.691 156 A CB 1.456 20.419 19.000 -0.062 0.000 1.282 156 A HN 0.843 nan 8.150 nan 0.000 0.401 157 T N 1.473 115.962 114.554 -0.108 0.000 2.809 157 T HA 0.553 4.975 4.350 0.120 0.000 0.284 157 T C -0.449 174.176 174.700 -0.124 0.000 0.992 157 T CA -0.443 61.583 62.100 -0.123 0.000 0.957 157 T CB 1.292 70.052 68.868 -0.180 0.000 0.942 157 T HN 0.602 nan 8.240 nan 0.000 0.439 158 V N 5.674 125.546 119.914 -0.070 0.000 2.539 158 V HA 0.428 4.620 4.120 0.120 0.000 0.292 158 V C -2.144 173.906 176.094 -0.073 0.000 1.045 158 V CA -2.111 60.168 62.300 -0.034 0.000 0.945 158 V CB 1.372 33.216 31.823 0.036 0.000 0.993 158 V HN 0.688 nan 8.190 nan 0.000 0.464 159 P HA 0.412 nan 4.420 nan 0.000 0.284 159 P C -0.994 176.385 177.300 0.132 0.000 1.253 159 P CA -0.680 62.359 63.100 -0.101 0.000 0.800 159 P CB 0.825 32.271 31.700 -0.425 0.000 0.961 160 K N 3.294 123.783 120.400 0.148 0.000 2.182 160 K HA 0.456 4.848 4.320 0.120 0.000 0.262 160 K C -2.149 174.561 176.600 0.183 0.000 0.957 160 K CA -2.127 54.236 56.287 0.127 0.000 0.842 160 K CB 0.844 33.373 32.500 0.048 0.000 1.099 160 K HN 0.398 nan 8.250 nan 0.000 0.438 161 P HA 0.024 nan 4.420 nan 0.000 0.273 161 P C -0.707 176.659 177.300 0.110 0.000 1.250 161 P CA -0.166 62.908 63.100 -0.044 0.000 0.793 161 P CB 0.527 32.081 31.700 -0.242 0.000 1.011 162 K N -0.190 120.236 120.400 0.044 0.000 2.437 162 K HA 0.233 4.625 4.320 0.120 0.000 0.198 162 K C 0.713 177.307 176.600 -0.011 0.000 1.024 162 K CA 0.194 56.527 56.287 0.076 0.000 1.148 162 K CB -0.066 32.477 32.500 0.073 0.000 0.860 162 K HN 0.326 nan 8.250 nan 0.000 0.515 163 M N -1.754 117.799 119.600 -0.079 0.000 3.693 163 M HA 0.277 4.829 4.480 0.120 0.000 0.313 163 M C 0.382 176.619 176.300 -0.105 0.000 1.498 163 M CA -0.247 55.018 55.300 -0.058 0.000 0.845 163 M CB 0.404 33.045 32.600 0.068 0.000 1.920 163 M HN 0.099 nan 8.290 nan 0.000 0.471 164 G N 0.167 109.011 108.800 0.074 0.000 2.230 164 G HA2 -0.241 3.791 3.960 0.120 0.000 0.270 164 G HA3 -0.241 3.791 3.960 0.120 0.000 0.270 164 G C -0.448 174.354 174.900 -0.163 0.000 0.987 164 G CA 0.896 45.839 45.100 -0.262 0.000 0.664 164 G HN 0.602 nan 8.290 nan 0.000 0.539 165 W N 1.213 122.590 121.300 0.129 0.000 2.148 165 W HA 0.480 5.211 4.660 0.118 0.000 0.347 165 W C 1.200 177.978 176.519 0.433 0.000 1.288 165 W CA 0.204 57.688 57.345 0.232 0.000 1.252 165 W CB 0.458 30.159 29.460 0.401 0.000 1.156 165 W HN 0.445 nan 8.180 nan 0.000 0.580 166 S N -0.037 116.018 115.700 0.592 0.000 2.722 166 S HA 0.345 4.887 4.470 0.120 0.000 0.292 166 S C 0.562 175.422 174.600 0.433 0.000 1.135 166 S CA -0.682 57.815 58.200 0.495 0.000 1.003 166 S CB 1.269 64.652 63.200 0.305 0.000 1.067 166 S HN 0.359 nan 8.310 nan 0.000 0.546 167 V N 0.621 120.716 119.914 0.301 0.000 2.392 167 V HA -0.102 4.090 4.120 0.120 0.000 0.249 167 V C 2.734 178.939 176.094 0.186 0.000 1.059 167 V CA 2.170 64.579 62.300 0.182 0.000 1.051 167 V CB -1.312 30.575 31.823 0.106 0.000 0.658 167 V HN 0.878 nan 8.190 nan 0.000 0.455 168 E N 0.925 121.239 120.200 0.189 0.000 2.004 168 E HA -0.158 4.264 4.350 0.120 0.000 0.193 168 E C 2.225 178.936 176.600 0.185 0.000 0.985 168 E CA 1.408 57.900 56.400 0.154 0.000 0.832 168 E CB -0.542 29.232 29.700 0.123 0.000 0.787 168 E HN 0.640 nan 8.360 nan 0.000 0.466 169 E N -0.538 119.806 120.200 0.239 0.000 2.245 169 E HA -0.293 4.129 4.350 0.120 0.000 0.217 169 E C 2.114 178.844 176.600 0.216 0.000 1.069 169 E CA 1.806 58.390 56.400 0.307 0.000 0.877 169 E CB -0.478 29.505 29.700 0.472 0.000 0.757 169 E HN 0.320 nan 8.360 nan 0.000 0.464 170 Y N 0.505 120.848 120.300 0.072 0.000 2.114 170 Y HA -0.258 4.364 4.550 0.120 0.000 0.284 170 Y C 2.459 178.228 175.900 -0.219 0.000 1.143 170 Y CA 1.663 59.647 58.100 -0.193 0.000 1.135 170 Y CB -0.499 37.919 38.460 -0.071 0.000 0.980 170 Y HN 0.049 nan 8.280 nan 0.000 0.499 171 A N 0.181 123.049 122.820 0.080 0.000 1.873 171 A HA -0.308 4.084 4.320 0.120 0.000 0.218 171 A C 2.096 179.663 177.584 -0.029 0.000 1.193 171 A CA 2.234 54.283 52.037 0.021 0.000 0.629 171 A CB -1.005 18.033 19.000 0.064 0.000 0.826 171 A HN 0.617 nan 8.150 nan 0.000 0.447 172 E N -1.040 119.157 120.200 -0.005 0.000 2.114 172 E HA -0.205 4.217 4.350 0.120 0.000 0.199 172 E C 1.845 178.427 176.600 -0.030 0.000 1.008 172 E CA 1.338 57.749 56.400 0.018 0.000 0.810 172 E CB -0.215 29.506 29.700 0.035 0.000 0.739 172 E HN 0.631 nan 8.360 nan 0.000 0.456 173 I N 0.071 120.510 120.570 -0.220 0.000 2.876 173 I HA -0.055 4.187 4.170 0.120 0.000 0.264 173 I C 1.971 177.794 176.117 -0.489 0.000 1.204 173 I CA 0.637 61.733 61.300 -0.340 0.000 1.485 173 I CB -0.429 37.278 38.000 -0.488 0.000 1.103 173 I HN -0.053 nan 8.210 nan 0.000 0.446 174 A N 0.615 123.101 122.820 -0.555 0.000 1.832 174 A HA -0.296 4.096 4.320 0.120 0.000 0.214 174 A C 2.257 179.571 177.584 -0.450 0.000 1.200 174 A CA 1.593 53.173 52.037 -0.761 0.000 0.610 174 A CB -1.535 17.029 19.000 -0.727 0.000 0.842 174 A HN 0.525 nan 8.150 nan 0.000 0.444 175 Y N 0.790 120.990 120.300 -0.166 0.000 2.172 175 Y HA -0.327 4.294 4.550 0.120 0.000 0.280 175 Y C 2.403 178.284 175.900 -0.031 0.000 1.209 175 Y CA 2.445 60.560 58.100 0.025 0.000 1.171 175 Y CB 0.078 38.544 38.460 0.011 0.000 0.965 175 Y HN 0.381 nan 8.280 nan 0.000 0.520 176 E N -0.004 120.039 120.200 -0.262 0.000 2.076 176 E HA -0.154 4.268 4.350 0.120 0.000 0.190 176 E C 2.376 178.795 176.600 -0.302 0.000 0.979 176 E CA 1.029 57.261 56.400 -0.278 0.000 0.807 176 E CB -0.422 29.199 29.700 -0.131 0.000 0.761 176 E HN 0.542 nan 8.360 nan 0.000 0.454 177 L N -0.176 120.839 121.223 -0.347 0.000 2.012 177 L HA -0.185 4.227 4.340 0.120 0.000 0.210 177 L C 2.535 179.226 176.870 -0.298 0.000 1.073 177 L CA 1.171 55.795 54.840 -0.360 0.000 0.748 177 L CB -0.340 41.407 42.059 -0.519 0.000 0.891 177 L HN 0.271 nan 8.230 nan 0.000 0.431 178 W N -0.070 121.070 121.300 -0.267 0.000 2.363 178 W HA -0.126 4.606 4.660 0.119 0.000 0.296 178 W C 2.837 179.206 176.519 -0.249 0.000 1.212 178 W CA 1.064 58.273 57.345 -0.227 0.000 1.260 178 W CB -0.895 28.435 29.460 -0.217 0.000 1.131 178 W HN 0.140 nan 8.180 nan 0.000 0.530 179 S N -0.453 115.145 115.700 -0.169 0.000 2.402 179 S HA -0.081 4.461 4.470 0.120 0.000 0.229 179 S C 1.982 176.488 174.600 -0.156 0.000 1.021 179 S CA 1.470 59.507 58.200 -0.273 0.000 0.974 179 S CB -0.516 62.285 63.200 -0.666 0.000 0.800 179 S HN 0.329 nan 8.310 nan 0.000 0.484 180 G N -0.466 108.249 108.800 -0.141 0.000 2.777 180 G HA2 0.402 4.434 3.960 0.120 0.000 0.211 180 G HA3 0.402 4.434 3.960 0.120 0.000 0.211 180 G C 0.792 175.650 174.900 -0.070 0.000 1.149 180 G CA 0.517 45.552 45.100 -0.108 0.000 0.785 180 G HN 0.708 nan 8.290 nan 0.000 0.536 181 G N -0.443 108.329 108.800 -0.046 0.000 2.507 181 G HA2 -0.119 3.913 3.960 0.120 0.000 0.205 181 G HA3 -0.119 3.913 3.960 0.120 0.000 0.205 181 G C 0.185 175.091 174.900 0.010 0.000 0.996 181 G CA -0.465 44.629 45.100 -0.010 0.000 0.776 181 G HN 0.167 nan 8.290 nan 0.000 0.532 182 I N 1.645 122.213 120.570 -0.003 0.000 2.696 182 I HA 0.190 4.432 4.170 0.120 0.000 0.284 182 I C 0.798 177.002 176.117 0.145 0.000 1.129 182 I CA 0.200 61.506 61.300 0.011 0.000 1.410 182 I CB 0.739 38.690 38.000 -0.081 0.000 1.399 182 I HN -0.014 nan 8.210 nan 0.000 0.579 183 D N 4.296 124.762 120.400 0.109 0.000 2.232 183 D HA 0.145 4.857 4.640 0.120 0.000 0.220 183 D C 0.510 176.954 176.300 0.240 0.000 0.982 183 D CA 1.146 55.237 54.000 0.151 0.000 0.892 183 D CB 0.295 41.139 40.800 0.074 0.000 1.040 183 D HN 0.277 nan 8.370 nan 0.000 0.463 184 L N 2.234 123.527 121.223 0.117 0.000 2.276 184 L HA 0.273 4.685 4.340 0.120 0.000 0.286 184 L C -0.420 176.457 176.870 0.012 0.000 1.024 184 L CA -0.924 53.975 54.840 0.099 0.000 0.826 184 L CB 1.749 43.774 42.059 -0.056 0.000 1.211 184 L HN -0.010 nan 8.230 nan 0.000 0.422 185 L N 4.862 126.128 121.223 0.072 0.000 2.462 185 L HA 0.127 4.539 4.340 0.120 0.000 0.272 185 L C 0.166 177.057 176.870 0.035 0.000 1.166 185 L CA 0.614 55.336 54.840 -0.198 0.000 0.880 185 L CB 0.312 42.124 42.059 -0.411 0.000 1.142 185 L HN 0.577 nan 8.230 nan 0.000 0.473 186 K N 3.710 124.102 120.400 -0.013 0.000 2.292 186 K HA 0.374 4.766 4.320 0.120 0.000 0.257 186 K C -0.858 175.839 176.600 0.161 0.000 0.940 186 K CA -0.769 55.542 56.287 0.040 0.000 0.811 186 K CB 1.071 33.562 32.500 -0.015 0.000 1.120 186 K HN 0.574 nan 8.250 nan 0.000 0.428 187 D N 1.381 121.912 120.400 0.218 0.000 2.411 187 D HA 0.026 4.738 4.640 0.120 0.000 0.251 187 D C -0.700 175.768 176.300 0.280 0.000 1.201 187 D CA 0.077 54.294 54.000 0.361 0.000 0.996 187 D CB 0.836 41.829 40.800 0.321 0.000 1.101 187 D HN 0.558 nan 8.370 nan 0.000 0.504 188 D N 0.801 121.400 120.400 0.332 0.000 2.249 188 D HA -0.054 4.658 4.640 0.120 0.000 0.246 188 D C 1.166 177.574 176.300 0.179 0.000 1.114 188 D CA -0.201 53.944 54.000 0.241 0.000 0.854 188 D CB 0.871 41.780 40.800 0.181 0.000 1.132 188 D HN 0.493 nan 8.370 nan 0.000 0.461 189 E N 3.735 123.958 120.200 0.039 0.000 2.533 189 E HA -0.375 4.047 4.350 0.120 0.000 0.234 189 E C -0.124 176.449 176.600 -0.044 0.000 1.163 189 E CA 1.635 57.893 56.400 -0.236 0.000 0.894 189 E CB 0.096 29.470 29.700 -0.543 0.000 0.761 189 E HN 0.368 nan 8.360 nan 0.000 0.477 190 N N -0.940 117.832 118.700 0.121 0.000 2.382 190 N HA 0.125 4.937 4.740 0.120 0.000 0.200 190 N C -0.528 175.183 175.510 0.335 0.000 1.122 190 N CA -0.094 53.074 53.050 0.195 0.000 0.870 190 N CB 0.258 38.876 38.487 0.218 0.000 1.176 190 N HN 0.167 nan 8.380 nan 0.000 0.474 191 F N 2.020 122.049 119.950 0.132 0.000 2.490 191 F HA 0.067 4.665 4.527 0.117 0.000 0.357 191 F C 1.389 177.080 175.800 -0.181 0.000 1.166 191 F CA 0.066 58.104 58.000 0.064 0.000 1.116 191 F CB 0.492 39.577 39.000 0.141 0.000 1.171 191 F HN 0.085 nan 8.300 nan 0.000 0.576 192 T N 0.332 114.548 114.554 -0.564 0.000 3.463 192 T HA 0.234 4.656 4.350 0.120 0.000 0.203 192 T C 0.104 174.369 174.700 -0.725 0.000 0.955 192 T CA -0.280 61.524 62.100 -0.494 0.000 1.230 192 T CB 0.619 69.310 68.868 -0.295 0.000 1.392 192 T HN 0.319 nan 8.240 nan 0.000 0.361 193 S N 0.230 115.426 115.700 -0.840 0.000 2.619 193 S HA 0.720 5.262 4.470 0.120 0.000 0.280 193 S C -1.986 172.191 174.600 -0.705 0.000 1.150 193 S CA -0.873 56.890 58.200 -0.730 0.000 0.978 193 S CB 0.505 63.544 63.200 -0.267 0.000 1.041 193 S HN 0.431 nan 8.310 nan 0.000 0.485 194 F N 3.522 123.230 119.950 -0.404 0.000 2.565 194 F HA 0.396 4.994 4.527 0.118 0.000 0.313 194 F C -1.583 173.801 175.800 -0.693 0.000 1.091 194 F CA -2.279 55.353 58.000 -0.613 0.000 0.915 194 F CB 1.929 40.234 39.000 -1.157 0.000 1.208 194 F HN 0.354 nan 8.300 nan 0.000 0.453 195 P HA -0.312 nan 4.420 nan 0.000 0.227 195 P C 1.215 178.458 177.300 -0.094 0.000 1.141 195 P CA 2.293 65.319 63.100 -0.123 0.000 0.964 195 P CB -0.178 31.537 31.700 0.025 0.000 0.784 196 F N -4.149 115.902 119.950 0.169 0.000 2.748 196 F HA 0.236 4.835 4.527 0.120 0.000 0.299 196 F C 0.508 176.408 175.800 0.167 0.000 1.154 196 F CA 0.117 58.208 58.000 0.151 0.000 1.446 196 F CB -0.646 38.439 39.000 0.143 0.000 1.112 196 F HN -0.173 nan 8.300 nan 0.000 0.584 197 N N 1.172 119.946 118.700 0.124 0.000 2.793 197 N HA 0.199 5.011 4.740 0.120 0.000 0.251 197 N C -1.463 173.929 175.510 -0.195 0.000 1.308 197 N CA -0.270 52.809 53.050 0.048 0.000 0.781 197 N CB 0.982 39.621 38.487 0.254 0.000 1.439 197 N HN 0.211 nan 8.380 nan 0.000 0.562 198 R N 1.529 121.945 120.500 -0.140 0.000 2.500 198 R HA 0.329 4.741 4.340 0.120 0.000 0.277 198 R C 1.054 177.251 176.300 -0.171 0.000 1.026 198 R CA -0.472 55.546 56.100 -0.136 0.000 1.058 198 R CB 0.892 31.160 30.300 -0.054 0.000 1.078 198 R HN 0.319 nan 8.270 nan 0.000 0.509 199 F N 1.838 121.655 119.950 -0.221 0.000 2.026 199 F HA -0.235 4.364 4.527 0.120 0.000 0.296 199 F C 2.170 177.904 175.800 -0.109 0.000 1.133 199 F CA 2.259 60.137 58.000 -0.204 0.000 1.188 199 F CB -0.147 38.734 39.000 -0.198 0.000 0.968 199 F HN 0.739 nan 8.300 nan 0.000 0.476 200 E N 0.134 120.462 120.200 0.215 0.000 2.035 200 E HA -0.321 4.101 4.350 0.120 0.000 0.204 200 E C 2.066 178.687 176.600 0.036 0.000 1.025 200 E CA 2.255 58.745 56.400 0.151 0.000 0.835 200 E CB -0.334 29.426 29.700 0.100 0.000 0.764 200 E HN 0.579 nan 8.360 nan 0.000 0.457 201 E N -0.205 119.997 120.200 0.003 0.000 2.267 201 E HA -0.239 4.183 4.350 0.120 0.000 0.197 201 E C 2.194 178.777 176.600 -0.028 0.000 0.998 201 E CA 0.778 57.178 56.400 -0.000 0.000 0.830 201 E CB -0.171 29.534 29.700 0.007 0.000 0.751 201 E HN 0.192 nan 8.360 nan 0.000 0.491 202 R N 1.062 121.492 120.500 -0.117 0.000 2.090 202 R HA -0.101 4.311 4.340 0.120 0.000 0.228 202 R C 2.492 178.743 176.300 -0.082 0.000 1.110 202 R CA 1.137 57.135 56.100 -0.170 0.000 0.973 202 R CB -0.061 29.999 30.300 -0.401 0.000 0.869 202 R HN 0.230 nan 8.270 nan 0.000 0.440 203 V N -0.205 119.677 119.914 -0.054 0.000 2.379 203 V HA -0.113 4.079 4.120 0.120 0.000 0.245 203 V C 1.942 178.196 176.094 0.267 0.000 1.044 203 V CA 1.309 63.721 62.300 0.185 0.000 1.036 203 V CB -0.470 31.469 31.823 0.194 0.000 0.664 203 V HN 0.278 nan 8.190 nan 0.000 0.453 204 R N 0.459 121.042 120.500 0.138 0.000 2.117 204 R HA -0.182 4.230 4.340 0.120 0.000 0.243 204 R C 2.382 178.755 176.300 0.121 0.000 1.143 204 R CA 1.932 58.104 56.100 0.120 0.000 0.968 204 R CB -0.482 29.860 30.300 0.071 0.000 0.863 204 R HN 0.491 nan 8.270 nan 0.000 0.444 205 K N 1.015 121.473 120.400 0.097 0.000 1.995 205 K HA -0.014 4.378 4.320 0.120 0.000 0.207 205 K C 1.921 178.570 176.600 0.082 0.000 1.041 205 K CA 1.007 57.340 56.287 0.076 0.000 0.942 205 K CB -0.494 32.039 32.500 0.055 0.000 0.731 205 K HN -0.042 nan 8.250 nan 0.000 0.439 206 L N 0.692 121.949 121.223 0.056 0.000 2.079 206 L HA -0.194 4.218 4.340 0.120 0.000 0.210 206 L C 2.338 179.172 176.870 -0.061 0.000 1.081 206 L CA 1.796 56.630 54.840 -0.009 0.000 0.752 206 L CB -1.123 40.837 42.059 -0.165 0.000 0.896 206 L HN 0.273 nan 8.230 nan 0.000 0.433 207 Y N 0.330 120.689 120.300 0.097 0.000 2.181 207 Y HA -0.223 4.398 4.550 0.118 0.000 0.288 207 Y C 2.758 178.652 175.900 -0.009 0.000 1.146 207 Y CA 1.253 59.378 58.100 0.041 0.000 1.164 207 Y CB -0.168 38.323 38.460 0.052 0.000 0.982 207 Y HN 0.174 nan 8.280 nan 0.000 0.515 208 R N -0.628 119.953 120.500 0.135 0.000 2.092 208 R HA -0.107 4.305 4.340 0.120 0.000 0.231 208 R C 2.020 178.344 176.300 0.039 0.000 1.119 208 R CA 1.491 57.635 56.100 0.072 0.000 0.970 208 R CB -0.736 29.603 30.300 0.065 0.000 0.864 208 R HN 0.194 nan 8.270 nan 0.000 0.440 209 V N 1.312 121.259 119.914 0.055 0.000 2.358 209 V HA -0.221 3.971 4.120 0.120 0.000 0.246 209 V C 2.521 178.633 176.094 0.030 0.000 1.047 209 V CA 1.596 63.962 62.300 0.109 0.000 1.035 209 V CB -0.730 31.223 31.823 0.218 0.000 0.658 209 V HN 0.270 nan 8.190 nan 0.000 0.452 210 R N 1.001 121.369 120.500 -0.220 0.000 2.097 210 R HA -0.218 4.194 4.340 0.120 0.000 0.236 210 R C 1.997 178.073 176.300 -0.374 0.000 1.135 210 R CA 2.648 58.315 56.100 -0.721 0.000 0.934 210 R CB -0.883 29.025 30.300 -0.654 0.000 0.846 210 R HN 0.641 nan 8.270 nan 0.000 0.431 211 D N -0.063 120.244 120.400 -0.156 0.000 2.084 211 D HA -0.194 4.518 4.640 0.120 0.000 0.196 211 D C 2.011 178.284 176.300 -0.044 0.000 0.985 211 D CA 1.083 55.033 54.000 -0.083 0.000 0.826 211 D CB -0.417 40.370 40.800 -0.023 0.000 0.978 211 D HN 0.295 nan 8.370 nan 0.000 0.456 212 R N 1.317 121.815 120.500 -0.002 0.000 2.174 212 R HA -0.180 4.232 4.340 0.120 0.000 0.253 212 R C 2.087 178.436 176.300 0.083 0.000 1.165 212 R CA 1.255 57.378 56.100 0.040 0.000 0.984 212 R CB -0.326 30.008 30.300 0.057 0.000 0.873 212 R HN 0.025 nan 8.270 nan 0.000 0.456 213 V N 0.961 120.916 119.914 0.069 0.000 2.453 213 V HA -0.154 4.038 4.120 0.120 0.000 0.247 213 V C 2.069 178.152 176.094 -0.018 0.000 1.048 213 V CA 1.926 64.266 62.300 0.067 0.000 1.049 213 V CB -0.305 31.546 31.823 0.047 0.000 0.672 213 V HN 0.434 nan 8.190 nan 0.000 0.457 214 E N 0.346 120.499 120.200 -0.078 0.000 2.049 214 E HA -0.275 4.147 4.350 0.120 0.000 0.198 214 E C 2.337 178.929 176.600 -0.013 0.000 1.007 214 E CA 1.519 57.885 56.400 -0.057 0.000 0.809 214 E CB -0.361 29.301 29.700 -0.063 0.000 0.749 214 E HN 0.599 nan 8.360 nan 0.000 0.450 215 A N 1.703 124.523 122.820 -0.002 0.000 1.859 215 A HA -0.260 4.132 4.320 0.120 0.000 0.217 215 A C 2.038 179.640 177.584 0.029 0.000 1.198 215 A CA 1.563 53.609 52.037 0.015 0.000 0.629 215 A CB -0.514 18.497 19.000 0.018 0.000 0.830 215 A HN 0.100 nan 8.150 nan 0.000 0.446 216 E N -0.497 119.733 120.200 0.051 0.000 2.002 216 E HA -0.202 4.220 4.350 0.120 0.000 0.213 216 E C 2.475 179.099 176.600 0.041 0.000 1.024 216 E CA 2.214 58.658 56.400 0.073 0.000 0.876 216 E CB -1.341 28.456 29.700 0.161 0.000 0.799 216 E HN 0.726 nan 8.360 nan 0.000 0.497 217 T N -2.267 112.304 114.554 0.028 0.000 2.624 217 T HA -0.206 4.216 4.350 0.120 0.000 0.268 217 T C 1.663 176.371 174.700 0.013 0.000 1.041 217 T CA 3.449 65.558 62.100 0.014 0.000 1.159 217 T CB -0.507 68.362 68.868 0.001 0.000 0.863 217 T HN 0.491 nan 8.240 nan 0.000 0.434 218 G N 0.832 109.638 108.800 0.011 0.000 2.259 218 G HA2 -0.166 3.866 3.960 0.120 0.000 0.217 218 G HA3 -0.166 3.866 3.960 0.120 0.000 0.217 218 G C -0.015 174.895 174.900 0.016 0.000 1.001 218 G CA 0.176 45.285 45.100 0.014 0.000 0.627 218 G HN 0.772 nan 8.290 nan 0.000 0.501 219 E N 0.568 120.776 120.200 0.013 0.000 2.292 219 E HA 0.599 5.021 4.350 0.120 0.000 0.258 219 E C -0.129 176.477 176.600 0.009 0.000 1.115 219 E CA -0.265 56.147 56.400 0.020 0.000 0.929 219 E CB 0.865 30.580 29.700 0.025 0.000 1.161 219 E HN 0.091 nan 8.360 nan 0.000 0.453 220 T N 1.384 115.957 114.554 0.031 0.000 2.918 220 T HA 0.357 4.779 4.350 0.120 0.000 0.283 220 T C -0.466 174.234 174.700 -0.001 0.000 1.001 220 T CA -0.733 61.381 62.100 0.024 0.000 1.041 220 T CB 0.579 69.497 68.868 0.084 0.000 1.028 220 T HN 0.189 nan 8.240 nan 0.000 0.511 221 K N 2.543 122.893 120.400 -0.083 0.000 2.553 221 K HA 0.451 4.843 4.320 0.120 0.000 0.250 221 K C -0.660 175.854 176.600 -0.143 0.000 0.953 221 K CA -0.758 55.412 56.287 -0.195 0.000 0.800 221 K CB 2.757 34.810 32.500 -0.745 0.000 1.243 221 K HN 0.508 nan 8.250 nan 0.000 0.435 222 E N 0.907 121.183 120.200 0.127 0.000 2.412 222 E HA 0.419 4.841 4.350 0.120 0.000 0.255 222 E C -1.351 175.504 176.600 0.424 0.000 0.933 222 E CA -0.761 55.780 56.400 0.235 0.000 0.823 222 E CB 1.986 31.914 29.700 0.380 0.000 1.352 222 E HN 0.409 nan 8.360 nan 0.000 0.406 223 Y N 0.981 121.401 120.300 0.199 0.000 2.322 223 Y HA 0.329 4.953 4.550 0.122 0.000 0.324 223 Y C -1.261 174.642 175.900 0.004 0.000 1.027 223 Y CA -0.841 57.345 58.100 0.143 0.000 1.179 223 Y CB 0.339 38.867 38.460 0.112 0.000 1.136 223 Y HN 0.357 nan 8.280 nan 0.000 0.449 224 L N 8.658 129.819 121.223 -0.103 0.000 2.384 224 L HA 0.271 4.683 4.340 0.120 0.000 0.258 224 L C 0.645 177.322 176.870 -0.321 0.000 1.266 224 L CA -0.103 54.544 54.840 -0.322 0.000 1.162 224 L CB -0.344 41.400 42.059 -0.525 0.000 1.375 224 L HN 0.661 nan 8.230 nan 0.000 0.420 225 I N 1.398 121.654 120.570 -0.524 0.000 2.882 225 I HA 0.035 4.277 4.170 0.120 0.000 0.286 225 I C 0.439 176.432 176.117 -0.206 0.000 1.139 225 I CA 0.193 61.087 61.300 -0.677 0.000 1.379 225 I CB 0.668 38.166 38.000 -0.836 0.000 1.410 225 I HN 0.562 nan 8.210 nan 0.000 0.594 226 N N 6.787 125.420 118.700 -0.112 0.000 2.706 226 N HA 0.241 5.053 4.740 0.120 0.000 0.240 226 N C 0.453 176.001 175.510 0.063 0.000 1.039 226 N CA -0.552 52.492 53.050 -0.011 0.000 0.888 226 N CB 0.748 39.230 38.487 -0.009 0.000 1.128 226 N HN 0.761 nan 8.380 nan 0.000 0.512 227 I N 0.515 121.095 120.570 0.016 0.000 3.686 227 I HA 0.150 4.392 4.170 0.120 0.000 0.308 227 I C -0.088 175.951 176.117 -0.129 0.000 1.254 227 I CA -0.142 61.096 61.300 -0.104 0.000 1.175 227 I CB -0.399 37.513 38.000 -0.148 0.000 1.009 227 I HN 0.124 nan 8.210 nan 0.000 0.459 228 T N 2.050 116.554 114.554 -0.082 0.000 2.926 228 T HA 0.568 4.990 4.350 0.120 0.000 0.307 228 T C 0.423 175.060 174.700 -0.106 0.000 1.059 228 T CA 0.500 62.551 62.100 -0.082 0.000 1.122 228 T CB 1.064 69.894 68.868 -0.065 0.000 0.972 228 T HN 0.780 nan 8.240 nan 0.000 0.545 229 G N 2.178 110.919 108.800 -0.099 0.000 2.361 229 G HA2 0.340 4.372 3.960 0.120 0.000 0.305 229 G HA3 0.340 4.372 3.960 0.120 0.000 0.305 229 G C -3.327 171.512 174.900 -0.102 0.000 1.367 229 G CA -1.298 43.741 45.100 -0.102 0.000 0.951 229 G HN 0.548 nan 8.290 nan 0.000 0.615 230 P HA 0.158 nan 4.420 nan 0.000 0.266 230 P C 1.667 178.888 177.300 -0.132 0.000 1.186 230 P CA 0.344 63.386 63.100 -0.096 0.000 0.767 230 P CB 0.592 32.243 31.700 -0.083 0.000 0.820 231 V N 1.615 121.436 119.914 -0.155 0.000 2.282 231 V HA -0.369 3.823 4.120 0.120 0.000 0.249 231 V C 1.842 177.787 176.094 -0.249 0.000 1.057 231 V CA 2.463 64.625 62.300 -0.230 0.000 1.032 231 V CB -2.068 29.555 31.823 -0.335 0.000 0.645 231 V HN 0.537 nan 8.190 nan 0.000 0.447 232 N N 2.077 120.647 118.700 -0.217 0.000 2.096 232 N HA -0.236 4.576 4.740 0.120 0.000 0.195 232 N C 1.606 177.018 175.510 -0.164 0.000 1.017 232 N CA 2.544 55.487 53.050 -0.180 0.000 0.870 232 N CB -0.701 37.707 38.487 -0.131 0.000 1.024 232 N HN 0.495 nan 8.380 nan 0.000 0.434 233 I N -0.357 120.112 120.570 -0.169 0.000 2.400 233 I HA -0.005 4.237 4.170 0.120 0.000 0.248 233 I C 2.272 178.242 176.117 -0.246 0.000 1.109 233 I CA 0.791 61.974 61.300 -0.196 0.000 1.425 233 I CB -0.747 37.136 38.000 -0.194 0.000 1.094 233 I HN 0.201 nan 8.210 nan 0.000 0.425 234 M N 0.611 120.083 119.600 -0.214 0.000 2.144 234 M HA -0.263 4.289 4.480 0.120 0.000 0.260 234 M C 2.213 178.406 176.300 -0.177 0.000 1.067 234 M CA 1.887 57.065 55.300 -0.203 0.000 1.095 234 M CB -0.381 32.131 32.600 -0.147 0.000 1.365 234 M HN 0.299 nan 8.290 nan 0.000 0.406 235 E N 0.490 120.596 120.200 -0.157 0.000 2.028 235 E HA -0.166 4.256 4.350 0.120 0.000 0.190 235 E C 1.812 178.347 176.600 -0.108 0.000 0.984 235 E CA 1.079 57.423 56.400 -0.093 0.000 0.800 235 E CB 0.114 29.771 29.700 -0.071 0.000 0.758 235 E HN 0.393 nan 8.360 nan 0.000 0.448 236 K N 0.214 120.532 120.400 -0.136 0.000 2.152 236 K HA -0.151 4.241 4.320 0.120 0.000 0.206 236 K C 2.229 178.713 176.600 -0.193 0.000 1.048 236 K CA 1.388 57.593 56.287 -0.136 0.000 0.933 236 K CB -0.132 32.289 32.500 -0.132 0.000 0.721 236 K HN 0.139 nan 8.250 nan 0.000 0.447 237 R N 0.143 120.454 120.500 -0.316 0.000 2.240 237 R HA 0.065 4.477 4.340 0.120 0.000 0.203 237 R C 2.234 178.385 176.300 -0.248 0.000 1.011 237 R CA 0.690 56.500 56.100 -0.483 0.000 1.007 237 R CB -0.074 29.533 30.300 -1.156 0.000 0.911 237 R HN 0.149 nan 8.270 nan 0.000 0.468 238 A N 1.798 124.522 122.820 -0.160 0.000 1.897 238 A HA -0.133 4.259 4.320 0.120 0.000 0.215 238 A C 1.751 179.305 177.584 -0.051 0.000 1.181 238 A CA 0.924 52.919 52.037 -0.071 0.000 0.620 238 A CB -0.153 18.825 19.000 -0.036 0.000 0.821 238 A HN 0.270 nan 8.150 nan 0.000 0.443 239 E N 0.097 120.264 120.200 -0.055 0.000 2.333 239 E HA -0.177 4.245 4.350 0.120 0.000 0.198 239 E C 1.837 178.411 176.600 -0.043 0.000 1.007 239 E CA 1.401 57.776 56.400 -0.041 0.000 0.845 239 E CB -0.369 29.310 29.700 -0.034 0.000 0.766 239 E HN 0.791 nan 8.360 nan 0.000 0.507 240 M N -0.351 119.227 119.600 -0.036 0.000 2.486 240 M HA 0.030 4.582 4.480 0.120 0.000 0.264 240 M C 2.089 178.367 176.300 -0.036 0.000 1.125 240 M CA 0.599 55.893 55.300 -0.010 0.000 1.144 240 M CB 0.107 32.742 32.600 0.059 0.000 1.353 240 M HN -0.084 nan 8.290 nan 0.000 0.466 241 V N 1.244 121.143 119.914 -0.025 0.000 2.970 241 V HA -0.097 4.095 4.120 0.120 0.000 0.260 241 V C 2.648 178.593 176.094 -0.249 0.000 1.100 241 V CA 1.736 63.962 62.300 -0.124 0.000 1.122 241 V CB -0.862 30.966 31.823 0.009 0.000 0.721 241 V HN 0.517 nan 8.190 nan 0.000 0.483 242 A N -0.037 122.701 122.820 -0.136 0.000 1.975 242 A HA -0.078 4.314 4.320 0.120 0.000 0.215 242 A C 2.020 179.524 177.584 -0.133 0.000 1.170 242 A CA 1.387 53.353 52.037 -0.118 0.000 0.656 242 A CB -0.443 18.520 19.000 -0.063 0.000 0.821 242 A HN 0.543 nan 8.150 nan 0.000 0.449 243 N N 0.769 119.398 118.700 -0.120 0.000 2.051 243 N HA -0.119 4.693 4.740 0.120 0.000 0.192 243 N C 1.352 176.784 175.510 -0.130 0.000 1.049 243 N CA 1.607 54.598 53.050 -0.098 0.000 0.845 243 N CB -0.245 38.207 38.487 -0.058 0.000 1.031 243 N HN 0.512 nan 8.380 nan 0.000 0.425 244 E N -0.097 119.988 120.200 -0.190 0.000 2.516 244 E HA 0.082 4.504 4.350 0.120 0.000 0.199 244 E C 0.275 176.696 176.600 -0.298 0.000 1.069 244 E CA 0.603 56.881 56.400 -0.204 0.000 0.876 244 E CB -0.335 29.263 29.700 -0.171 0.000 0.843 244 E HN 0.404 nan 8.360 nan 0.000 0.530 245 G N 0.864 109.480 108.800 -0.308 0.000 2.520 245 G HA2 -0.115 3.917 3.960 0.120 0.000 0.264 245 G HA3 -0.115 3.917 3.960 0.120 0.000 0.264 245 G C 0.132 174.856 174.900 -0.293 0.000 1.140 245 G CA -0.224 44.722 45.100 -0.256 0.000 1.012 245 G HN 0.522 nan 8.290 nan 0.000 0.511 246 G N -1.011 107.592 108.800 -0.328 0.000 2.452 246 G HA2 0.600 4.632 3.960 0.120 0.000 0.324 246 G HA3 0.600 4.632 3.960 0.120 0.000 0.324 246 G C 0.249 175.091 174.900 -0.097 0.000 1.214 246 G CA -0.573 44.455 45.100 -0.121 0.000 0.947 246 G HN 0.290 nan 8.290 nan 0.000 0.478 247 Q N 0.233 119.942 119.800 -0.152 0.000 2.246 247 Q HA 0.250 4.662 4.340 0.120 0.000 0.202 247 Q C -0.920 174.915 176.000 -0.274 0.000 0.883 247 Q CA 0.236 55.801 55.803 -0.397 0.000 0.952 247 Q CB 0.350 28.493 28.738 -0.992 0.000 1.078 247 Q HN 0.620 nan 8.270 nan 0.000 0.493 248 Y N -0.613 119.653 120.300 -0.055 0.000 2.499 248 Y HA 0.529 5.149 4.550 0.118 0.000 0.347 248 Y C -0.523 175.387 175.900 0.017 0.000 0.987 248 Y CA -1.498 56.605 58.100 0.006 0.000 1.044 248 Y CB 2.168 40.673 38.460 0.076 0.000 1.245 248 Y HN -0.167 nan 8.280 nan 0.000 0.461 249 V N 2.551 122.618 119.914 0.255 0.000 2.498 249 V HA 0.400 4.592 4.120 0.120 0.000 0.283 249 V C -0.529 175.641 176.094 0.126 0.000 1.015 249 V CA -1.077 61.305 62.300 0.137 0.000 0.867 249 V CB 1.099 32.970 31.823 0.080 0.000 1.025 249 V HN 0.898 nan 8.190 nan 0.000 0.441 250 M N 6.689 126.319 119.600 0.051 0.000 2.336 250 M HA 0.323 4.875 4.480 0.120 0.000 0.371 250 M C -1.119 175.239 176.300 0.096 0.000 1.542 250 M CA 1.392 56.749 55.300 0.095 0.000 0.959 250 M CB -0.209 32.383 32.600 -0.013 0.000 2.033 250 M HN 0.699 nan 8.290 nan 0.000 0.472 251 I N 4.653 125.299 120.570 0.125 0.000 2.533 251 I HA 0.267 4.509 4.170 0.120 0.000 0.290 251 I C -0.913 175.219 176.117 0.025 0.000 1.056 251 I CA -0.951 60.381 61.300 0.053 0.000 1.057 251 I CB 2.036 40.065 38.000 0.049 0.000 1.240 251 I HN 0.577 nan 8.210 nan 0.000 0.423 252 D N 6.978 127.362 120.400 -0.026 0.000 2.470 252 D HA 0.131 4.843 4.640 0.120 0.000 0.226 252 D C 1.668 177.930 176.300 -0.063 0.000 1.196 252 D CA -0.060 53.911 54.000 -0.048 0.000 0.979 252 D CB 0.943 41.694 40.800 -0.083 0.000 1.059 252 D HN 0.520 nan 8.370 nan 0.000 0.515 253 I N -0.968 119.560 120.570 -0.070 0.000 2.335 253 I HA -0.251 3.991 4.170 0.120 0.000 0.251 253 I C 1.293 177.265 176.117 -0.241 0.000 1.129 253 I CA 1.162 62.366 61.300 -0.159 0.000 1.402 253 I CB -0.385 37.511 38.000 -0.173 0.000 1.069 253 I HN 0.003 nan 8.210 nan 0.000 0.424 254 V N 1.326 121.153 119.914 -0.146 0.000 2.719 254 V HA -0.117 4.075 4.120 0.120 0.000 0.252 254 V C 2.733 178.765 176.094 -0.103 0.000 1.065 254 V CA 1.246 63.467 62.300 -0.132 0.000 1.086 254 V CB -0.589 31.221 31.823 -0.020 0.000 0.700 254 V HN 0.336 nan 8.190 nan 0.000 0.467 255 V N 1.128 120.992 119.914 -0.084 0.000 2.221 255 V HA -0.193 3.999 4.120 0.120 0.000 0.242 255 V C 2.866 178.926 176.094 -0.057 0.000 1.041 255 V CA 2.033 64.297 62.300 -0.060 0.000 0.995 255 V CB -1.607 30.184 31.823 -0.053 0.000 0.635 255 V HN 0.475 nan 8.190 nan 0.000 0.448 256 A N -0.044 122.734 122.820 -0.069 0.000 1.881 256 A HA 0.178 4.570 4.320 0.120 0.000 0.219 256 A C 1.501 179.047 177.584 -0.063 0.000 1.215 256 A CA 2.434 54.432 52.037 -0.065 0.000 0.648 256 A CB -1.173 17.785 19.000 -0.069 0.000 0.832 256 A HN 1.788 nan 8.150 nan 0.000 0.455 257 G N -5.260 103.472 108.800 -0.113 0.000 2.440 257 G HA2 -0.038 3.994 3.960 0.120 0.000 0.684 257 G HA3 -0.038 3.994 3.960 0.120 0.000 0.684 257 G C -0.015 174.840 174.900 -0.075 0.000 1.309 257 G CA -0.040 45.008 45.100 -0.087 0.000 0.931 257 G HN 0.437 nan 8.290 nan 0.000 0.612 258 W N 0.194 121.526 121.300 0.053 0.000 2.444 258 W HA 0.097 4.892 4.660 0.226 0.000 0.308 258 W C 3.055 179.585 176.519 0.017 0.000 1.183 258 W CA 1.848 59.205 57.345 0.020 0.000 1.340 258 W CB -0.147 29.285 29.460 -0.046 0.000 1.138 258 W HN 0.836 nan 8.180 nan 0.000 0.510 259 S N 0.506 116.366 115.700 0.266 0.000 2.440 259 S HA -0.190 4.352 4.470 0.120 0.000 0.238 259 S C 1.728 176.423 174.600 0.157 0.000 1.010 259 S CA 1.569 59.876 58.200 0.177 0.000 0.972 259 S CB -0.337 62.944 63.200 0.135 0.000 0.774 259 S HN 0.144 nan 8.310 nan 0.000 0.501 260 A N 0.695 123.593 122.820 0.129 0.000 1.984 260 A HA 0.383 4.775 4.320 0.120 0.000 0.214 260 A C 2.166 179.819 177.584 0.116 0.000 1.173 260 A CA 0.574 52.654 52.037 0.072 0.000 0.673 260 A CB -0.553 18.458 19.000 0.018 0.000 0.830 260 A HN 0.554 nan 8.150 nan 0.000 0.453 261 L N -0.648 120.670 121.223 0.158 0.000 2.109 261 L HA -0.173 4.239 4.340 0.120 0.000 0.207 261 L C 2.770 179.765 176.870 0.208 0.000 1.086 261 L CA 0.965 55.913 54.840 0.180 0.000 0.760 261 L CB -0.282 41.937 42.059 0.267 0.000 0.910 261 L HN 0.464 nan 8.230 nan 0.000 0.437 262 Q N -0.699 119.233 119.800 0.220 0.000 1.948 262 Q HA -0.326 4.086 4.340 0.120 0.000 0.205 262 Q C 2.058 178.155 176.000 0.161 0.000 0.992 262 Q CA 2.514 58.411 55.803 0.156 0.000 0.849 262 Q CB -0.809 27.986 28.738 0.096 0.000 0.918 262 Q HN 0.554 nan 8.270 nan 0.000 0.421 263 Y N 0.857 121.171 120.300 0.024 0.000 2.139 263 Y HA -0.281 4.340 4.550 0.118 0.000 0.282 263 Y C 2.199 178.102 175.900 0.006 0.000 1.179 263 Y CA 1.361 59.463 58.100 0.003 0.000 1.161 263 Y CB 0.002 38.464 38.460 0.002 0.000 0.970 263 Y HN 0.126 nan 8.280 nan 0.000 0.511 264 M N -0.119 119.736 119.600 0.425 0.000 2.549 264 M HA -0.135 4.417 4.480 0.120 0.000 0.260 264 M C 2.020 178.410 176.300 0.149 0.000 1.076 264 M CA 1.217 56.689 55.300 0.287 0.000 1.090 264 M CB -0.840 31.869 32.600 0.182 0.000 1.418 264 M HN 0.281 nan 8.290 nan 0.000 0.486 265 R N 1.125 121.690 120.500 0.109 0.000 2.062 265 R HA -0.078 4.334 4.340 0.120 0.000 0.231 265 R C 1.835 178.152 176.300 0.027 0.000 1.136 265 R CA 1.809 57.955 56.100 0.076 0.000 0.948 265 R CB -0.456 29.872 30.300 0.046 0.000 0.845 265 R HN 0.375 nan 8.270 nan 0.000 0.430 266 E N -0.563 119.607 120.200 -0.051 0.000 2.077 266 E HA -0.159 4.263 4.350 0.120 0.000 0.193 266 E C 1.924 178.470 176.600 -0.089 0.000 0.989 266 E CA 1.568 57.896 56.400 -0.120 0.000 0.800 266 E CB -0.036 29.516 29.700 -0.247 0.000 0.746 266 E HN 0.136 nan 8.360 nan 0.000 0.452 267 V N 1.145 121.031 119.914 -0.046 0.000 2.255 267 V HA -0.292 3.900 4.120 0.120 0.000 0.247 267 V C 2.734 178.852 176.094 0.040 0.000 1.051 267 V CA 2.255 64.570 62.300 0.026 0.000 1.018 267 V CB -0.954 30.963 31.823 0.156 0.000 0.641 267 V HN 0.539 nan 8.190 nan 0.000 0.445 268 T N -2.033 112.562 114.554 0.069 0.000 2.996 268 T HA -0.226 4.196 4.350 0.120 0.000 0.271 268 T C 1.651 176.409 174.700 0.098 0.000 1.126 268 T CA 1.603 63.756 62.100 0.087 0.000 1.103 268 T CB -0.275 68.657 68.868 0.108 0.000 0.870 268 T HN 0.417 nan 8.240 nan 0.000 0.528 269 E N 2.071 122.302 120.200 0.052 0.000 2.023 269 E HA -0.128 4.294 4.350 0.120 0.000 0.196 269 E C 1.805 178.416 176.600 0.018 0.000 1.003 269 E CA 1.799 58.215 56.400 0.026 0.000 0.809 269 E CB -0.801 28.884 29.700 -0.026 0.000 0.755 269 E HN 0.538 nan 8.360 nan 0.000 0.449 270 D N -0.080 120.319 120.400 -0.002 0.000 2.108 270 D HA -0.175 4.537 4.640 0.120 0.000 0.190 270 D C 2.006 178.308 176.300 0.003 0.000 0.995 270 D CA 1.674 55.668 54.000 -0.011 0.000 0.834 270 D CB -0.388 40.397 40.800 -0.026 0.000 0.967 270 D HN 0.270 nan 8.370 nan 0.000 0.446 271 L N -1.252 119.981 121.223 0.017 0.000 2.492 271 L HA 0.266 4.678 4.340 0.120 0.000 0.223 271 L C 1.391 178.283 176.870 0.037 0.000 1.132 271 L CA 0.436 55.284 54.840 0.013 0.000 0.850 271 L CB -0.301 41.760 42.059 0.004 0.000 0.966 271 L HN 0.135 nan 8.230 nan 0.000 0.454 272 G N 1.135 109.991 108.800 0.093 0.000 2.204 272 G HA2 -0.248 3.784 3.960 0.120 0.000 0.244 272 G HA3 -0.248 3.784 3.960 0.120 0.000 0.244 272 G C -0.139 174.915 174.900 0.257 0.000 1.062 272 G CA -0.318 44.898 45.100 0.194 0.000 0.798 272 G HN 0.204 nan 8.290 nan 0.000 0.496 273 L N 0.635 121.956 121.223 0.162 0.000 2.264 273 L HA 0.671 5.083 4.340 0.120 0.000 0.289 273 L C 0.944 177.770 176.870 -0.073 0.000 1.044 273 L CA -0.478 54.364 54.840 0.003 0.000 0.807 273 L CB 1.668 43.746 42.059 0.031 0.000 1.192 273 L HN 0.371 nan 8.230 nan 0.000 0.425 274 A N 6.142 128.688 122.820 -0.457 0.000 2.347 274 A HA 0.494 4.886 4.320 0.120 0.000 0.287 274 A C -0.047 177.505 177.584 -0.053 0.000 1.199 274 A CA -0.360 51.344 52.037 -0.556 0.000 0.851 274 A CB -0.112 18.318 19.000 -0.951 0.000 1.118 274 A HN 0.655 nan 8.150 nan 0.000 0.525 275 I N 3.232 123.856 120.570 0.090 0.000 2.581 275 I HA 0.191 4.433 4.170 0.120 0.000 0.288 275 I C 0.518 176.805 176.117 0.283 0.000 1.047 275 I CA -0.159 61.252 61.300 0.185 0.000 1.374 275 I CB 0.810 38.906 38.000 0.160 0.000 1.423 275 I HN 0.748 nan 8.210 nan 0.000 0.549 276 H N 5.421 124.580 119.070 0.149 0.000 2.600 276 H HA 0.704 5.332 4.556 0.120 0.000 0.357 276 H C -1.503 173.855 175.328 0.049 0.000 1.106 276 H CA -0.695 55.424 56.048 0.118 0.000 1.193 276 H CB 1.941 31.774 29.762 0.119 0.000 1.594 276 H HN 0.709 nan 8.280 nan 0.000 0.526 277 A N 3.357 126.020 122.820 -0.262 0.000 2.299 277 A HA 0.480 4.872 4.320 0.120 0.000 0.332 277 A C -1.309 176.130 177.584 -0.240 0.000 1.131 277 A CA -0.624 51.333 52.037 -0.133 0.000 0.844 277 A CB 0.946 19.886 19.000 -0.100 0.000 1.251 277 A HN 0.946 nan 8.150 nan 0.000 0.486 278 H N -0.169 118.764 119.070 -0.227 0.000 3.149 278 H HA 0.343 4.968 4.556 0.116 0.000 0.334 278 H C 0.635 175.882 175.328 -0.134 0.000 1.000 278 H CA -0.642 55.255 56.048 -0.253 0.000 1.415 278 H CB 0.972 30.749 29.762 0.026 0.000 1.819 278 H HN 0.708 nan 8.280 nan 0.000 0.486 279 R N 3.267 123.780 120.500 0.020 0.000 2.339 279 R HA 0.256 4.668 4.340 0.120 0.000 0.199 279 R C 0.584 176.889 176.300 0.009 0.000 1.018 279 R CA 0.392 56.425 56.100 -0.111 0.000 1.036 279 R CB 0.124 30.148 30.300 -0.460 0.000 0.899 279 R HN 0.330 nan 8.270 nan 0.000 0.473 280 A N 2.050 125.085 122.820 0.358 0.000 2.583 280 A HA 0.055 4.447 4.320 0.120 0.000 0.249 280 A C 0.799 178.438 177.584 0.091 0.000 1.035 280 A CA 1.183 53.384 52.037 0.272 0.000 0.777 280 A CB -0.268 18.900 19.000 0.280 0.000 0.942 280 A HN 0.767 nan 8.150 nan 0.000 0.516 281 M N 0.738 120.386 119.600 0.080 0.000 3.130 281 M HA -0.212 4.340 4.480 0.120 0.000 0.242 281 M C 0.794 176.998 176.300 -0.160 0.000 0.501 281 M CA 1.466 56.742 55.300 -0.040 0.000 0.926 281 M CB -2.002 30.541 32.600 -0.095 0.000 3.281 281 M HN 1.167 nan 8.290 nan 0.000 0.314 282 H N -0.943 117.996 119.070 -0.219 0.000 2.470 282 H HA 0.462 5.082 4.556 0.107 0.000 0.289 282 H C 1.668 176.841 175.328 -0.258 0.000 1.033 282 H CA 1.012 56.885 56.048 -0.291 0.000 1.331 282 H CB -0.221 29.588 29.762 0.078 0.000 1.414 282 H HN 0.460 nan 8.280 nan 0.000 0.545 283 A N 1.432 123.950 122.820 -0.502 0.000 2.255 283 A HA -0.121 4.271 4.320 0.120 0.000 0.218 283 A C 2.401 179.812 177.584 -0.289 0.000 1.175 283 A CA 1.227 52.986 52.037 -0.463 0.000 0.682 283 A CB -1.030 17.868 19.000 -0.171 0.000 0.784 283 A HN 0.731 nan 8.150 nan 0.000 0.482 284 A N -1.573 120.992 122.820 -0.424 0.000 2.206 284 A HA 0.345 4.737 4.320 0.120 0.000 0.211 284 A C 1.201 178.719 177.584 -0.109 0.000 1.158 284 A CA 1.268 53.101 52.037 -0.339 0.000 0.761 284 A CB -0.345 18.352 19.000 -0.506 0.000 0.801 284 A HN 1.109 nan 8.150 nan 0.000 0.473 285 F N -4.289 115.617 119.950 -0.073 0.000 2.764 285 F HA 0.113 4.630 4.527 -0.017 0.000 0.393 285 F C 1.301 177.072 175.800 -0.048 0.000 0.854 285 F CA 0.449 58.411 58.000 -0.062 0.000 1.003 285 F CB -0.791 38.181 39.000 -0.047 0.000 1.085 285 F HN -0.039 nan 8.300 nan 0.000 0.592 286 T N -0.914 113.883 114.554 0.406 0.000 3.215 286 T HA 0.146 4.568 4.350 0.120 0.000 0.254 286 T C 1.581 176.308 174.700 0.046 0.000 1.149 286 T CA 0.720 62.944 62.100 0.207 0.000 1.042 286 T CB 0.172 69.142 68.868 0.169 0.000 0.966 286 T HN 0.367 nan 8.240 nan 0.000 0.534 287 R N 1.462 121.964 120.500 0.004 0.000 2.038 287 R HA 0.117 4.529 4.340 0.120 0.000 0.214 287 R C 0.873 177.170 176.300 -0.006 0.000 1.249 287 R CA -0.092 55.990 56.100 -0.030 0.000 1.025 287 R CB -0.251 30.010 30.300 -0.065 0.000 0.911 287 R HN 0.250 nan 8.270 nan 0.000 0.456 288 N N 2.400 121.097 118.700 -0.004 0.000 2.256 288 N HA -0.074 4.738 4.740 0.120 0.000 0.277 288 N C -2.117 173.380 175.510 -0.022 0.000 1.362 288 N CA -0.294 52.750 53.050 -0.010 0.000 0.861 288 N CB 1.085 39.572 38.487 0.000 0.000 1.136 288 N HN 0.111 nan 8.380 nan 0.000 0.492 289 P HA 0.047 nan 4.420 nan 0.000 0.249 289 P C 0.283 177.382 177.300 -0.335 0.000 1.241 289 P CA 0.618 63.648 63.100 -0.117 0.000 0.781 289 P CB 0.269 31.932 31.700 -0.063 0.000 1.088 290 R N -2.952 117.362 120.500 -0.310 0.000 2.446 290 R HA 0.253 4.665 4.340 0.120 0.000 0.254 290 R C 0.167 176.383 176.300 -0.140 0.000 0.918 290 R CA 0.020 55.840 56.100 -0.468 0.000 1.069 290 R CB 0.322 30.503 30.300 -0.199 0.000 1.194 290 R HN 0.184 nan 8.270 nan 0.000 0.534 291 H N -0.238 118.761 119.070 -0.119 0.000 3.087 291 H HA 0.429 5.053 4.556 0.114 0.000 0.348 291 H C -0.265 175.035 175.328 -0.048 0.000 1.092 291 H CA 0.688 56.723 56.048 -0.022 0.000 1.285 291 H CB 2.072 31.814 29.762 -0.033 0.000 1.875 291 H HN 0.286 nan 8.280 nan 0.000 0.512 292 G N 3.618 112.454 108.800 0.059 0.000 2.250 292 G HA2 -0.005 4.027 3.960 0.120 0.000 0.196 292 G HA3 -0.005 4.027 3.960 0.120 0.000 0.196 292 G C -1.751 173.189 174.900 0.066 0.000 1.308 292 G CA -0.181 44.899 45.100 -0.034 0.000 1.207 292 G HN 0.483 nan 8.290 nan 0.000 0.505 293 I N 1.549 122.113 120.570 -0.010 0.000 2.571 293 I HA 0.394 4.636 4.170 0.120 0.000 0.289 293 I C 0.746 176.888 176.117 0.041 0.000 1.115 293 I CA 0.041 61.336 61.300 -0.008 0.000 1.045 293 I CB 1.340 39.216 38.000 -0.207 0.000 1.238 293 I HN 0.986 nan 8.210 nan 0.000 0.424 294 T N 3.038 117.620 114.554 0.047 0.000 2.916 294 T HA 0.055 4.477 4.350 0.120 0.000 0.303 294 T C 1.203 175.952 174.700 0.082 0.000 1.025 294 T CA -0.296 61.835 62.100 0.051 0.000 1.142 294 T CB 0.704 69.578 68.868 0.009 0.000 0.947 294 T HN 0.571 nan 8.240 nan 0.000 0.544 295 M N 3.524 123.197 119.600 0.122 0.000 2.255 295 M HA -0.074 4.478 4.480 0.120 0.000 0.259 295 M C 1.555 177.905 176.300 0.084 0.000 1.071 295 M CA 1.547 56.953 55.300 0.177 0.000 1.074 295 M CB -1.313 31.399 32.600 0.187 0.000 1.384 295 M HN 0.819 nan 8.290 nan 0.000 0.415 296 L N -0.125 121.087 121.223 -0.017 0.000 2.072 296 L HA 0.056 4.468 4.340 0.120 0.000 0.205 296 L C 2.335 179.089 176.870 -0.193 0.000 1.079 296 L CA 1.678 56.414 54.840 -0.173 0.000 0.752 296 L CB -0.993 40.897 42.059 -0.282 0.000 0.906 296 L HN 0.323 nan 8.230 nan 0.000 0.436 297 A N 0.107 122.871 122.820 -0.094 0.000 1.896 297 A HA -0.306 4.086 4.320 0.120 0.000 0.220 297 A C 2.349 180.095 177.584 0.269 0.000 1.206 297 A CA 2.531 54.586 52.037 0.030 0.000 0.647 297 A CB -1.281 17.770 19.000 0.085 0.000 0.828 297 A HN 0.621 nan 8.150 nan 0.000 0.455 298 L N -1.183 120.208 121.223 0.280 0.000 2.056 298 L HA -0.015 4.397 4.340 0.120 0.000 0.207 298 L C 2.493 179.593 176.870 0.384 0.000 1.078 298 L CA 1.643 56.749 54.840 0.443 0.000 0.749 298 L CB -0.442 41.869 42.059 0.419 0.000 0.901 298 L HN 0.348 nan 8.230 nan 0.000 0.433 299 A N -0.116 122.830 122.820 0.209 0.000 2.225 299 A HA -0.206 4.186 4.320 0.120 0.000 0.215 299 A C 2.183 179.950 177.584 0.305 0.000 1.164 299 A CA 1.744 53.907 52.037 0.211 0.000 0.710 299 A CB -0.348 18.718 19.000 0.110 0.000 0.780 299 A HN 0.616 nan 8.150 nan 0.000 0.473 300 K N -0.780 119.772 120.400 0.253 0.000 2.157 300 K HA 0.361 4.753 4.320 0.120 0.000 0.207 300 K C 2.143 179.110 176.600 0.612 0.000 1.030 300 K CA 0.929 57.456 56.287 0.399 0.000 0.965 300 K CB -0.446 31.977 32.500 -0.128 0.000 0.877 300 K HN 0.134 nan 8.250 nan 0.000 0.460 301 A N 1.375 124.619 122.820 0.706 0.000 1.894 301 A HA -0.280 4.112 4.320 0.120 0.000 0.220 301 A C 2.366 180.142 177.584 0.320 0.000 1.237 301 A CA 2.733 54.959 52.037 0.316 0.000 0.660 301 A CB -1.541 17.435 19.000 -0.040 0.000 0.835 301 A HN 0.550 nan 8.150 nan 0.000 0.461 302 A N -0.841 122.306 122.820 0.545 0.000 2.239 302 A HA 0.011 4.403 4.320 0.120 0.000 0.209 302 A C 2.076 179.904 177.584 0.408 0.000 1.171 302 A CA 1.313 53.668 52.037 0.529 0.000 0.768 302 A CB -0.496 18.860 19.000 0.592 0.000 0.790 302 A HN 0.702 nan 8.150 nan 0.000 0.478 303 R N -0.980 119.781 120.500 0.435 0.000 2.127 303 R HA 0.123 4.535 4.340 0.120 0.000 0.217 303 R C 1.890 178.376 176.300 0.310 0.000 1.074 303 R CA 1.098 57.410 56.100 0.354 0.000 0.991 303 R CB -0.351 30.154 30.300 0.342 0.000 0.895 303 R HN 0.452 nan 8.270 nan 0.000 0.450 304 M N 1.011 120.830 119.600 0.365 0.000 2.065 304 M HA -0.133 4.419 4.480 0.120 0.000 0.259 304 M C 2.066 178.541 176.300 0.292 0.000 1.069 304 M CA 1.889 57.323 55.300 0.224 0.000 1.110 304 M CB -0.056 32.650 32.600 0.178 0.000 1.328 304 M HN 0.193 nan 8.290 nan 0.000 0.405 305 I N -0.768 120.009 120.570 0.345 0.000 2.454 305 I HA -0.144 4.098 4.170 0.120 0.000 0.254 305 I C 1.266 177.512 176.117 0.215 0.000 1.156 305 I CA 1.168 62.649 61.300 0.302 0.000 1.433 305 I CB -0.657 37.502 38.000 0.264 0.000 1.082 305 I HN 0.678 nan 8.210 nan 0.000 0.432 306 G N 1.359 110.293 108.800 0.224 0.000 2.189 306 G HA2 -0.119 3.913 3.960 0.120 0.000 0.113 306 G HA3 -0.119 3.913 3.960 0.120 0.000 0.113 306 G C 0.094 175.110 174.900 0.193 0.000 1.038 306 G CA -0.142 45.072 45.100 0.189 0.000 0.704 306 G HN 0.184 nan 8.290 nan 0.000 0.490 307 V N -1.714 118.321 119.914 0.203 0.000 2.715 307 V HA 0.528 4.720 4.120 0.120 0.000 0.299 307 V C 0.713 176.913 176.094 0.175 0.000 1.054 307 V CA 0.153 62.560 62.300 0.178 0.000 1.077 307 V CB 1.456 33.374 31.823 0.159 0.000 0.972 307 V HN 0.160 nan 8.190 nan 0.000 0.484 308 D N 2.583 123.090 120.400 0.179 0.000 2.340 308 D HA 0.172 4.884 4.640 0.120 0.000 0.217 308 D C 0.240 176.679 176.300 0.231 0.000 1.081 308 D CA 0.415 54.534 54.000 0.198 0.000 0.842 308 D CB 0.754 41.665 40.800 0.186 0.000 0.934 308 D HN 0.780 nan 8.370 nan 0.000 0.511 309 Q N 0.549 120.451 119.800 0.169 0.000 2.320 309 Q HA 0.546 4.958 4.340 0.120 0.000 0.272 309 Q C -1.382 174.558 176.000 -0.099 0.000 1.023 309 Q CA -0.364 55.491 55.803 0.088 0.000 0.855 309 Q CB 3.199 31.975 28.738 0.063 0.000 1.367 309 Q HN 0.052 nan 8.270 nan 0.000 0.406 310 I N 0.329 120.852 120.570 -0.079 0.000 2.969 310 I HA 0.428 4.670 4.170 0.120 0.000 0.307 310 I C -1.136 174.854 176.117 -0.212 0.000 1.149 310 I CA -0.802 60.378 61.300 -0.200 0.000 1.008 310 I CB 2.060 40.016 38.000 -0.072 0.000 1.232 310 I HN 0.736 nan 8.210 nan 0.000 0.435 311 H N 2.986 121.947 119.070 -0.181 0.000 2.610 311 H HA 0.252 4.881 4.556 0.121 0.000 0.336 311 H C 0.361 175.616 175.328 -0.121 0.000 1.087 311 H CA 0.254 56.194 56.048 -0.180 0.000 1.405 311 H CB 1.315 30.921 29.762 -0.260 0.000 1.460 311 H HN 0.670 nan 8.280 nan 0.000 0.538 312 T N 0.159 114.731 114.554 0.030 0.000 3.238 312 T HA 0.523 4.945 4.350 0.120 0.000 0.242 312 T C 0.965 175.671 174.700 0.010 0.000 0.980 312 T CA 0.236 62.344 62.100 0.013 0.000 1.235 312 T CB 0.573 69.436 68.868 -0.009 0.000 1.069 312 T HN 0.795 nan 8.240 nan 0.000 0.407 313 G N 0.372 109.140 108.800 -0.052 0.000 2.356 313 G HA2 0.418 4.450 3.960 0.120 0.000 0.288 313 G HA3 0.418 4.450 3.960 0.120 0.000 0.288 313 G C -0.731 174.062 174.900 -0.179 0.000 1.302 313 G CA -0.023 45.035 45.100 -0.069 0.000 0.887 313 G HN 1.032 nan 8.290 nan 0.000 0.521 314 T N -2.785 111.723 114.554 -0.076 0.000 2.831 314 T HA 0.850 5.272 4.350 0.120 0.000 0.287 314 T C -0.245 174.571 174.700 0.193 0.000 1.070 314 T CA 0.402 62.487 62.100 -0.026 0.000 1.010 314 T CB 1.808 70.653 68.868 -0.038 0.000 1.264 314 T HN 2.272 nan 8.240 nan 0.000 0.532 315 A N 1.334 124.305 122.820 0.251 0.000 2.923 315 A HA 0.707 5.099 4.320 0.120 0.000 0.343 315 A C -0.695 176.979 177.584 0.150 0.000 1.199 315 A CA -0.541 51.680 52.037 0.307 0.000 0.878 315 A CB -0.512 18.776 19.000 0.481 0.000 1.104 315 A HN 1.076 nan 8.150 nan 0.000 0.483 316 V N 0.229 120.204 119.914 0.102 0.000 2.966 316 V HA 0.374 4.566 4.120 0.120 0.000 0.288 316 V C 1.408 177.536 176.094 0.058 0.000 1.380 316 V CA -0.293 62.040 62.300 0.054 0.000 0.966 316 V CB 1.226 33.064 31.823 0.024 0.000 1.115 316 V HN 0.793 nan 8.190 nan 0.000 0.436 317 G N 2.019 110.850 108.800 0.052 0.000 2.649 317 G HA2 -0.284 3.748 3.960 0.120 0.000 0.220 317 G HA3 -0.284 3.748 3.960 0.120 0.000 0.220 317 G C 1.441 176.369 174.900 0.047 0.000 1.189 317 G CA 1.642 46.771 45.100 0.049 0.000 0.777 317 G HN 0.653 nan 8.290 nan 0.000 0.602 318 K N -0.038 120.390 120.400 0.047 0.000 2.049 318 K HA -0.122 4.270 4.320 0.120 0.000 0.219 318 K C 1.657 178.278 176.600 0.035 0.000 1.056 318 K CA 1.143 57.453 56.287 0.039 0.000 0.946 318 K CB -0.401 32.122 32.500 0.039 0.000 0.723 318 K HN 0.415 nan 8.250 nan 0.000 0.453 319 M N 0.844 120.467 119.600 0.038 0.000 2.901 319 M HA 0.180 4.732 4.480 0.120 0.000 0.294 319 M C -0.336 176.003 176.300 0.066 0.000 1.255 319 M CA -0.139 55.187 55.300 0.043 0.000 1.274 319 M CB 0.663 33.280 32.600 0.028 0.000 1.173 319 M HN 0.045 nan 8.290 nan 0.000 0.525 320 A N 2.701 125.557 122.820 0.061 0.000 2.253 320 A HA 0.246 4.638 4.320 0.120 0.000 0.225 320 A C 0.950 178.585 177.584 0.084 0.000 1.521 320 A CA 0.151 52.230 52.037 0.070 0.000 1.494 320 A CB -1.441 17.589 19.000 0.050 0.000 0.804 320 A HN 0.855 nan 8.150 nan 0.000 0.614 321 G N 0.418 109.279 108.800 0.101 0.000 2.298 321 G HA2 0.165 4.197 3.960 0.120 0.000 0.263 321 G HA3 0.165 4.197 3.960 0.120 0.000 0.263 321 G C 0.318 175.305 174.900 0.144 0.000 1.229 321 G CA -0.331 44.835 45.100 0.109 0.000 0.976 321 G HN 0.563 nan 8.290 nan 0.000 0.459 322 N N 1.929 120.701 118.700 0.120 0.000 2.095 322 N HA -0.222 4.590 4.740 0.120 0.000 0.278 322 N C 1.055 176.684 175.510 0.199 0.000 1.338 322 N CA 0.055 53.188 53.050 0.137 0.000 1.091 322 N CB -0.458 38.090 38.487 0.102 0.000 1.500 322 N HN 0.622 nan 8.380 nan 0.000 0.478 323 Y N 1.935 122.288 120.300 0.089 0.000 2.588 323 Y HA -0.263 4.360 4.550 0.122 0.000 0.279 323 Y C 1.282 177.221 175.900 0.066 0.000 1.171 323 Y CA 1.515 59.674 58.100 0.097 0.000 1.425 323 Y CB 0.249 38.728 38.460 0.032 0.000 0.960 323 Y HN 0.537 nan 8.280 nan 0.000 0.585 324 E N -0.071 120.272 120.200 0.239 0.000 2.140 324 E HA -0.113 4.309 4.350 0.120 0.000 0.191 324 E C 1.913 178.537 176.600 0.040 0.000 0.973 324 E CA 1.102 57.590 56.400 0.147 0.000 0.829 324 E CB -0.305 29.474 29.700 0.131 0.000 0.781 324 E HN 0.729 nan 8.360 nan 0.000 0.466 325 E N 1.487 121.717 120.200 0.049 0.000 2.011 325 E HA -0.063 4.359 4.350 0.120 0.000 0.191 325 E C 2.211 178.819 176.600 0.013 0.000 0.979 325 E CA 0.632 57.049 56.400 0.029 0.000 0.822 325 E CB -0.234 29.494 29.700 0.048 0.000 0.782 325 E HN 0.005 nan 8.360 nan 0.000 0.459 326 I N 1.146 121.737 120.570 0.036 0.000 2.130 326 I HA -0.404 3.838 4.170 0.120 0.000 0.241 326 I C 2.650 178.781 176.117 0.022 0.000 1.023 326 I CA 1.825 63.150 61.300 0.043 0.000 1.293 326 I CB -0.677 37.386 38.000 0.105 0.000 1.001 326 I HN 0.283 nan 8.210 nan 0.000 0.407 327 K N 0.228 120.547 120.400 -0.136 0.000 2.280 327 K HA -0.187 4.205 4.320 0.120 0.000 0.202 327 K C 2.113 178.683 176.600 -0.051 0.000 1.047 327 K CA 0.952 57.143 56.287 -0.160 0.000 0.942 327 K CB -0.093 32.098 32.500 -0.516 0.000 0.739 327 K HN 0.276 nan 8.250 nan 0.000 0.457 328 R N 0.871 121.350 120.500 -0.035 0.000 2.092 328 R HA -0.077 4.335 4.340 0.120 0.000 0.226 328 R C 2.348 178.643 176.300 -0.008 0.000 1.140 328 R CA 1.465 57.552 56.100 -0.022 0.000 0.910 328 R CB -0.370 29.906 30.300 -0.041 0.000 0.822 328 R HN 0.056 nan 8.270 nan 0.000 0.433 329 I N 1.148 121.700 120.570 -0.030 0.000 2.094 329 I HA -0.468 3.774 4.170 0.120 0.000 0.236 329 I C 2.160 178.323 176.117 0.076 0.000 1.016 329 I CA 2.105 63.393 61.300 -0.020 0.000 1.294 329 I CB -0.887 37.108 38.000 -0.009 0.000 1.006 329 I HN 0.483 nan 8.210 nan 0.000 0.397 330 N N 0.457 119.200 118.700 0.072 0.000 2.064 330 N HA -0.277 4.535 4.740 0.120 0.000 0.200 330 N C 1.398 176.983 175.510 0.125 0.000 1.028 330 N CA 2.182 55.294 53.050 0.103 0.000 0.880 330 N CB -0.236 38.320 38.487 0.114 0.000 1.062 330 N HN 0.374 nan 8.380 nan 0.000 0.454 331 D N -0.087 120.375 120.400 0.103 0.000 2.218 331 D HA -0.132 4.580 4.640 0.120 0.000 0.204 331 D C 1.546 177.916 176.300 0.117 0.000 0.976 331 D CA 0.497 54.547 54.000 0.084 0.000 0.853 331 D CB -0.300 40.531 40.800 0.051 0.000 0.939 331 D HN 0.311 nan 8.370 nan 0.000 0.481 332 F N 1.060 120.969 119.950 -0.067 0.000 2.084 332 F HA -0.097 4.501 4.527 0.119 0.000 0.296 332 F C 2.050 177.791 175.800 -0.098 0.000 1.111 332 F CA 1.061 58.989 58.000 -0.121 0.000 1.224 332 F CB -0.354 38.551 39.000 -0.158 0.000 0.991 332 F HN -0.138 nan 8.300 nan 0.000 0.471 333 L N 0.130 121.498 121.223 0.243 0.000 2.012 333 L HA -0.247 4.165 4.340 0.120 0.000 0.210 333 L C 2.406 179.222 176.870 -0.091 0.000 1.073 333 L CA 1.485 56.356 54.840 0.053 0.000 0.748 333 L CB -0.750 41.423 42.059 0.190 0.000 0.891 333 L HN 0.264 nan 8.230 nan 0.000 0.431 334 L N -0.575 120.632 121.223 -0.027 0.000 2.478 334 L HA -0.026 4.386 4.340 0.120 0.000 0.223 334 L C 1.557 178.377 176.870 -0.083 0.000 1.140 334 L CA -0.120 54.686 54.840 -0.057 0.000 0.842 334 L CB -0.194 41.855 42.059 -0.017 0.000 0.953 334 L HN 0.254 nan 8.230 nan 0.000 0.452 335 S N -0.096 115.533 115.700 -0.119 0.000 2.603 335 S HA 0.118 4.660 4.470 0.120 0.000 0.268 335 S C 0.221 174.767 174.600 -0.091 0.000 1.317 335 S CA -0.693 57.444 58.200 -0.105 0.000 1.012 335 S CB 1.023 64.140 63.200 -0.139 0.000 0.926 335 S HN 0.045 nan 8.310 nan 0.000 0.539 336 K N 0.850 121.235 120.400 -0.024 0.000 2.219 336 K HA 0.121 4.513 4.320 0.120 0.000 0.258 336 K C -1.298 175.388 176.600 0.143 0.000 1.008 336 K CA -0.239 56.075 56.287 0.044 0.000 0.928 336 K CB 0.483 33.016 32.500 0.055 0.000 0.983 336 K HN 0.864 nan 8.250 nan 0.000 0.484 337 W N 5.231 126.481 121.300 -0.083 0.000 1.768 337 W HA 0.167 4.895 4.660 0.114 0.000 0.306 337 W C -0.516 175.962 176.519 -0.068 0.000 1.025 337 W CA -0.325 56.968 57.345 -0.086 0.000 0.993 337 W CB -0.498 28.857 29.460 -0.175 0.000 0.966 337 W HN 0.914 nan 8.180 nan 0.000 0.285 338 E N 0.446 120.752 120.200 0.176 0.000 3.132 338 E HA -0.396 4.026 4.350 0.120 0.000 0.362 338 E C 1.787 178.445 176.600 0.096 0.000 1.473 338 E CA 2.185 58.662 56.400 0.129 0.000 1.471 338 E CB -1.261 28.451 29.700 0.021 0.000 1.727 338 E HN 0.721 nan 8.360 nan 0.000 0.509 339 H N 2.183 121.244 119.070 -0.015 0.000 2.395 339 H HA 0.083 4.711 4.556 0.120 0.000 0.299 339 H C 1.308 176.594 175.328 -0.070 0.000 1.070 339 H CA 0.830 56.847 56.048 -0.051 0.000 1.356 339 H CB -0.180 29.532 29.762 -0.082 0.000 1.401 339 H HN 0.237 nan 8.280 nan 0.000 0.524 340 I N 4.352 124.654 120.570 -0.446 0.000 2.742 340 I HA -0.068 4.174 4.170 0.120 0.000 0.287 340 I C 0.727 176.827 176.117 -0.027 0.000 1.186 340 I CA 0.525 61.687 61.300 -0.231 0.000 1.417 340 I CB -0.021 37.793 38.000 -0.310 0.000 1.377 340 I HN 0.295 nan 8.210 nan 0.000 0.556 341 R N 8.214 128.722 120.500 0.015 0.000 2.560 341 R HA 0.421 4.833 4.340 0.120 0.000 0.270 341 R C -2.334 173.978 176.300 0.020 0.000 1.074 341 R CA -1.732 54.383 56.100 0.025 0.000 1.140 341 R CB -0.098 30.224 30.300 0.036 0.000 1.073 341 R HN 0.412 nan 8.270 nan 0.000 0.527 342 P HA -0.004 nan 4.420 nan 0.000 0.268 342 P C -0.184 177.100 177.300 -0.027 0.000 1.204 342 P CA -0.037 63.035 63.100 -0.046 0.000 0.768 342 P CB 0.889 32.541 31.700 -0.080 0.000 0.842 343 V N 4.380 124.292 119.914 -0.003 0.000 3.170 343 V HA 0.307 4.499 4.120 0.120 0.000 0.309 343 V C 0.552 176.699 176.094 0.087 0.000 1.071 343 V CA -0.430 61.914 62.300 0.073 0.000 1.063 343 V CB 0.334 32.231 31.823 0.122 0.000 1.123 343 V HN 0.439 nan 8.190 nan 0.000 0.464 344 F N 1.758 121.737 119.950 0.047 0.000 2.450 344 F HA 0.510 5.108 4.527 0.118 0.000 0.332 344 F C -2.287 173.530 175.800 0.027 0.000 1.093 344 F CA -2.057 55.968 58.000 0.040 0.000 1.003 344 F CB 2.465 41.498 39.000 0.056 0.000 1.151 344 F HN 0.281 nan 8.300 nan 0.000 0.474 345 P HA 0.303 nan 4.420 nan 0.000 0.293 345 P C -1.434 175.915 177.300 0.082 0.000 1.291 345 P CA -0.453 62.722 63.100 0.126 0.000 0.867 345 P CB 1.867 33.608 31.700 0.069 0.000 1.074 346 V N 2.494 122.429 119.914 0.034 0.000 2.334 346 V HA 0.482 4.674 4.120 0.120 0.000 0.281 346 V C 0.213 176.309 176.094 0.003 0.000 1.016 346 V CA -0.655 61.675 62.300 0.051 0.000 0.832 346 V CB 1.002 32.906 31.823 0.136 0.000 0.999 346 V HN 0.621 nan 8.190 nan 0.000 0.439 347 A N 4.749 127.532 122.820 -0.063 0.000 2.671 347 A HA 0.589 4.981 4.320 0.120 0.000 0.306 347 A C 0.581 178.094 177.584 -0.120 0.000 1.473 347 A CA -0.198 51.763 52.037 -0.127 0.000 1.155 347 A CB -0.321 18.599 19.000 -0.133 0.000 1.123 347 A HN 0.859 nan 8.150 nan 0.000 0.545 348 S N 1.001 116.613 115.700 -0.146 0.000 2.501 348 S HA 0.825 5.367 4.470 0.120 0.000 0.301 348 S C 0.363 174.886 174.600 -0.129 0.000 1.096 348 S CA -0.159 57.921 58.200 -0.200 0.000 1.063 348 S CB 1.818 64.751 63.200 -0.446 0.000 1.042 348 S HN 1.785 nan 8.310 nan 0.000 0.494 349 G N 0.235 108.979 108.800 -0.095 0.000 3.442 349 G HA2 0.453 4.485 3.960 0.120 0.000 0.224 349 G HA3 0.453 4.485 3.960 0.120 0.000 0.224 349 G C 0.482 175.372 174.900 -0.017 0.000 0.988 349 G CA 0.081 45.151 45.100 -0.049 0.000 1.133 349 G HN 1.869 nan 8.290 nan 0.000 0.659 350 G N -0.319 108.473 108.800 -0.013 0.000 2.331 350 G HA2 0.085 4.117 3.960 0.120 0.000 0.254 350 G HA3 0.085 4.117 3.960 0.120 0.000 0.254 350 G C -0.083 174.838 174.900 0.034 0.000 0.879 350 G CA 0.714 45.829 45.100 0.026 0.000 1.287 350 G HN 1.115 nan 8.290 nan 0.000 0.383 351 L N 2.841 124.067 121.223 0.005 0.000 2.298 351 L HA 0.942 5.354 4.340 0.120 0.000 0.268 351 L C 0.627 177.464 176.870 -0.055 0.000 1.010 351 L CA -0.969 53.820 54.840 -0.085 0.000 0.812 351 L CB 1.658 43.666 42.059 -0.084 0.000 1.331 351 L HN 0.804 nan 8.230 nan 0.000 0.450 352 H N -2.629 116.448 119.070 0.012 0.000 2.935 352 H HA 0.206 4.834 4.556 0.120 0.000 0.297 352 H C -2.768 172.574 175.328 0.023 0.000 1.423 352 H CA -1.408 54.649 56.048 0.015 0.000 1.161 352 H CB 0.872 30.644 29.762 0.018 0.000 1.841 352 H HN 0.326 nan 8.280 nan 0.000 0.506 353 P HA -0.289 nan 4.420 nan 0.000 0.225 353 P C 1.481 178.832 177.300 0.085 0.000 1.154 353 P CA 2.979 66.152 63.100 0.121 0.000 0.933 353 P CB -0.740 31.046 31.700 0.144 0.000 0.790 354 G N -0.430 108.471 108.800 0.169 0.000 2.443 354 G HA2 -0.149 3.883 3.960 0.120 0.000 0.219 354 G HA3 -0.149 3.883 3.960 0.120 0.000 0.219 354 G C 1.718 176.592 174.900 -0.044 0.000 1.131 354 G CA 0.483 45.632 45.100 0.081 0.000 0.775 354 G HN 0.290 nan 8.290 nan 0.000 0.547 355 L N 0.120 121.207 121.223 -0.226 0.000 2.395 355 L HA 0.026 4.438 4.340 0.120 0.000 0.218 355 L C 2.740 179.574 176.870 -0.060 0.000 1.130 355 L CA -0.193 54.553 54.840 -0.156 0.000 0.826 355 L CB -0.466 41.448 42.059 -0.242 0.000 0.941 355 L HN 0.041 nan 8.230 nan 0.000 0.451 356 M N 0.450 120.023 119.600 -0.044 0.000 2.894 356 M HA -0.219 4.333 4.480 0.120 0.000 0.268 356 M C 0.006 176.325 176.300 0.032 0.000 1.054 356 M CA 2.485 57.787 55.300 0.004 0.000 1.062 356 M CB -2.706 29.902 32.600 0.014 0.000 1.242 356 M HN 0.082 nan 8.290 nan 0.000 0.508 357 P HA -0.187 nan 4.420 nan 0.000 0.216 357 P C 1.509 178.840 177.300 0.051 0.000 1.157 357 P CA 1.712 64.836 63.100 0.040 0.000 0.880 357 P CB -0.326 31.392 31.700 0.031 0.000 0.791 358 E N -0.876 119.352 120.200 0.046 0.000 2.110 358 E HA -0.176 4.246 4.350 0.120 0.000 0.193 358 E C 1.884 178.554 176.600 0.116 0.000 0.988 358 E CA 0.677 57.111 56.400 0.058 0.000 0.804 358 E CB -0.469 29.256 29.700 0.042 0.000 0.745 358 E HN -0.018 nan 8.360 nan 0.000 0.458 359 L N 1.782 123.089 121.223 0.140 0.000 1.990 359 L HA -0.238 4.174 4.340 0.120 0.000 0.213 359 L C 2.213 179.280 176.870 0.328 0.000 1.072 359 L CA 1.642 56.626 54.840 0.241 0.000 0.755 359 L CB -0.868 41.264 42.059 0.122 0.000 0.889 359 L HN 0.230 nan 8.230 nan 0.000 0.432 360 I N -0.842 119.839 120.570 0.186 0.000 2.076 360 I HA -0.342 3.900 4.170 0.120 0.000 0.237 360 I C 2.608 178.824 176.117 0.166 0.000 1.059 360 I CA 1.716 63.118 61.300 0.170 0.000 1.317 360 I CB -0.947 37.119 38.000 0.109 0.000 1.037 360 I HN 0.352 nan 8.210 nan 0.000 0.398 361 R N 1.401 121.966 120.500 0.108 0.000 2.133 361 R HA -0.195 4.217 4.340 0.120 0.000 0.247 361 R C 2.226 178.556 176.300 0.049 0.000 1.151 361 R CA 1.626 57.765 56.100 0.066 0.000 0.971 361 R CB -0.230 30.095 30.300 0.042 0.000 0.866 361 R HN 0.410 nan 8.270 nan 0.000 0.447 362 L N -0.594 120.661 121.223 0.053 0.000 2.341 362 L HA 0.014 4.426 4.340 0.120 0.000 0.214 362 L C 0.607 177.256 176.870 -0.368 0.000 1.115 362 L CA 0.628 55.390 54.840 -0.130 0.000 0.820 362 L CB 0.224 42.158 42.059 -0.208 0.000 0.944 362 L HN 0.170 nan 8.230 nan 0.000 0.452 363 F N -0.575 119.431 119.950 0.094 0.000 2.791 363 F HA 0.495 5.095 4.527 0.121 0.000 0.316 363 F C 0.968 176.801 175.800 0.055 0.000 1.134 363 F CA -0.339 57.694 58.000 0.055 0.000 1.222 363 F CB 0.097 39.118 39.000 0.034 0.000 1.034 363 F HN -0.039 nan 8.300 nan 0.000 0.516 364 G N 1.026 109.958 108.800 0.219 0.000 2.733 364 G HA2 -0.254 3.778 3.960 0.120 0.000 0.686 364 G HA3 -0.254 3.778 3.960 0.120 0.000 0.686 364 G C 0.186 175.169 174.900 0.137 0.000 1.373 364 G CA -0.768 44.419 45.100 0.145 0.000 0.838 364 G HN 0.225 nan 8.290 nan 0.000 0.588 365 K N -0.013 120.452 120.400 0.108 0.000 2.555 365 K HA 0.169 4.561 4.320 0.120 0.000 0.193 365 K C 0.391 177.087 176.600 0.159 0.000 1.032 365 K CA 0.964 57.320 56.287 0.115 0.000 1.004 365 K CB 0.207 32.761 32.500 0.090 0.000 0.804 365 K HN 0.455 nan 8.250 nan 0.000 0.496 366 D N 1.048 121.540 120.400 0.154 0.000 2.499 366 D HA 0.305 5.017 4.640 0.120 0.000 0.225 366 D C -0.592 175.882 176.300 0.290 0.000 1.124 366 D CA -0.012 54.114 54.000 0.210 0.000 0.938 366 D CB 0.328 41.133 40.800 0.009 0.000 1.014 366 D HN -0.012 nan 8.370 nan 0.000 0.517 367 L N 0.600 122.050 121.223 0.379 0.000 2.466 367 L HA 0.471 4.883 4.340 0.120 0.000 0.258 367 L C -0.822 176.080 176.870 0.053 0.000 0.973 367 L CA -1.278 53.703 54.840 0.234 0.000 0.826 367 L CB 2.617 44.731 42.059 0.091 0.000 1.372 367 L HN -0.064 nan 8.230 nan 0.000 0.409 368 V N 1.049 120.911 119.914 -0.086 0.000 2.328 368 V HA 0.479 4.671 4.120 0.120 0.000 0.278 368 V C -0.063 175.989 176.094 -0.070 0.000 1.021 368 V CA -0.512 61.674 62.300 -0.190 0.000 0.838 368 V CB 0.947 32.639 31.823 -0.219 0.000 0.999 368 V HN 0.439 nan 8.190 nan 0.000 0.447 369 I N 4.143 124.679 120.570 -0.057 0.000 2.342 369 I HA 0.370 4.612 4.170 0.120 0.000 0.291 369 I C 0.321 176.410 176.117 -0.048 0.000 1.010 369 I CA 0.118 61.390 61.300 -0.048 0.000 1.308 369 I CB 1.092 39.072 38.000 -0.033 0.000 1.400 369 I HN 0.618 nan 8.210 nan 0.000 0.488 370 Q N 5.894 125.662 119.800 -0.054 0.000 2.357 370 Q HA 0.614 5.026 4.340 0.120 0.000 0.266 370 Q C -0.886 175.076 176.000 -0.064 0.000 1.021 370 Q CA -0.498 55.271 55.803 -0.058 0.000 0.784 370 Q CB 1.859 30.552 28.738 -0.075 0.000 1.243 370 Q HN 0.827 nan 8.270 nan 0.000 0.465 371 A N 3.358 126.149 122.820 -0.048 0.000 2.992 371 A HA 0.400 4.792 4.320 0.120 0.000 0.263 371 A C 1.051 178.622 177.584 -0.023 0.000 0.928 371 A CA 0.192 52.211 52.037 -0.030 0.000 1.061 371 A CB 0.168 19.160 19.000 -0.013 0.000 1.173 371 A HN 0.888 nan 8.150 nan 0.000 0.482 372 G N 1.198 109.976 108.800 -0.037 0.000 2.759 372 G HA2 -0.278 3.754 3.960 0.120 0.000 0.224 372 G HA3 -0.278 3.754 3.960 0.120 0.000 0.224 372 G C 1.523 176.414 174.900 -0.016 0.000 1.173 372 G CA 1.737 46.816 45.100 -0.036 0.000 0.770 372 G HN 1.049 nan 8.290 nan 0.000 0.626 373 G N 0.755 109.556 108.800 0.002 0.000 2.806 373 G HA2 0.002 4.034 3.960 0.120 0.000 0.214 373 G HA3 0.002 4.034 3.960 0.120 0.000 0.214 373 G C 1.918 176.838 174.900 0.034 0.000 1.331 373 G CA 1.656 46.767 45.100 0.018 0.000 0.807 373 G HN 1.065 nan 8.290 nan 0.000 0.644 374 G N -0.561 108.283 108.800 0.072 0.000 2.605 374 G HA2 -0.113 3.919 3.960 0.120 0.000 0.222 374 G HA3 -0.113 3.919 3.960 0.120 0.000 0.222 374 G C 1.526 176.475 174.900 0.082 0.000 1.092 374 G CA 1.684 46.851 45.100 0.112 0.000 0.730 374 G HN 0.454 nan 8.290 nan 0.000 0.588 375 V N 0.136 120.072 119.914 0.037 0.000 2.581 375 V HA 0.074 4.266 4.120 0.120 0.000 0.240 375 V C 2.707 178.808 176.094 0.011 0.000 1.054 375 V CA 0.983 63.291 62.300 0.013 0.000 1.076 375 V CB -0.195 31.605 31.823 -0.037 0.000 0.748 375 V HN 0.197 nan 8.190 nan 0.000 0.474 376 M N 1.107 120.705 119.600 -0.004 0.000 2.279 376 M HA -0.026 4.526 4.480 0.120 0.000 0.264 376 M C 2.207 178.523 176.300 0.026 0.000 1.062 376 M CA 1.841 57.142 55.300 0.002 0.000 1.099 376 M CB -1.408 31.195 32.600 0.005 0.000 1.394 376 M HN 0.483 nan 8.290 nan 0.000 0.426 377 G N -1.245 107.572 108.800 0.027 0.000 2.484 377 G HA2 -0.152 3.880 3.960 0.120 0.000 0.218 377 G HA3 -0.152 3.880 3.960 0.120 0.000 0.218 377 G C 0.728 175.648 174.900 0.034 0.000 1.130 377 G CA 0.014 45.122 45.100 0.014 0.000 0.784 377 G HN 0.467 nan 8.290 nan 0.000 0.543 378 H N 2.032 121.083 119.070 -0.032 0.000 3.064 378 H HA -0.003 4.625 4.556 0.120 0.000 0.329 378 H C -0.888 174.423 175.328 -0.029 0.000 1.020 378 H CA -0.648 55.381 56.048 -0.031 0.000 1.402 378 H CB 1.698 31.445 29.762 -0.026 0.000 1.379 378 H HN 0.077 nan 8.280 nan 0.000 0.594 379 P HA -0.142 nan 4.420 nan 0.000 0.218 379 P C 0.638 177.901 177.300 -0.061 0.000 1.148 379 P CA 1.070 64.055 63.100 -0.191 0.000 0.822 379 P CB 0.450 31.965 31.700 -0.309 0.000 0.784 380 D N -0.505 119.939 120.400 0.073 0.000 2.340 380 D HA 0.231 4.943 4.640 0.120 0.000 0.220 380 D C 1.232 177.653 176.300 0.203 0.000 1.039 380 D CA 0.844 54.994 54.000 0.250 0.000 0.866 380 D CB 0.157 41.222 40.800 0.442 0.000 0.913 380 D HN 0.216 nan 8.370 nan 0.000 0.523 381 G N 0.911 109.827 108.800 0.193 0.000 2.555 381 G HA2 -0.151 3.881 3.960 0.120 0.000 0.686 381 G HA3 -0.151 3.881 3.960 0.120 0.000 0.686 381 G C -2.055 172.870 174.900 0.041 0.000 1.275 381 G CA -0.351 44.796 45.100 0.079 0.000 0.871 381 G HN -0.153 nan 8.290 nan 0.000 0.603 382 P HA -0.135 nan 4.420 nan 0.000 0.218 382 P C 1.513 178.744 177.300 -0.115 0.000 1.149 382 P CA 1.370 64.434 63.100 -0.060 0.000 0.817 382 P CB 0.057 31.706 31.700 -0.084 0.000 0.785 383 R N 0.296 120.731 120.500 -0.108 0.000 2.189 383 R HA 0.044 4.456 4.340 0.120 0.000 0.218 383 R C 1.904 178.099 176.300 -0.175 0.000 1.074 383 R CA 1.106 57.122 56.100 -0.141 0.000 0.991 383 R CB -0.451 29.775 30.300 -0.124 0.000 0.883 383 R HN 0.080 nan 8.270 nan 0.000 0.457 384 A N -0.303 122.377 122.820 -0.234 0.000 2.178 384 A HA 0.150 4.542 4.320 0.120 0.000 0.211 384 A C 2.007 179.223 177.584 -0.614 0.000 1.157 384 A CA 0.663 52.480 52.037 -0.368 0.000 0.780 384 A CB -0.133 18.660 19.000 -0.345 0.000 0.828 384 A HN 0.476 nan 8.150 nan 0.000 0.476 385 G N -0.403 108.107 108.800 -0.484 0.000 2.448 385 G HA2 0.109 4.141 3.960 0.120 0.000 0.218 385 G HA3 0.109 4.141 3.960 0.120 0.000 0.218 385 G C 1.519 176.317 174.900 -0.169 0.000 1.135 385 G CA 1.128 46.045 45.100 -0.305 0.000 0.784 385 G HN 0.639 nan 8.290 nan 0.000 0.543 386 A N 0.589 123.310 122.820 -0.166 0.000 1.903 386 A HA 0.216 4.608 4.320 0.120 0.000 0.213 386 A C 2.170 179.688 177.584 -0.110 0.000 1.185 386 A CA 1.802 53.768 52.037 -0.119 0.000 0.628 386 A CB -0.261 18.664 19.000 -0.125 0.000 0.830 386 A HN 0.271 nan 8.150 nan 0.000 0.446 387 K N 0.258 120.575 120.400 -0.137 0.000 2.113 387 K HA -0.101 4.291 4.320 0.120 0.000 0.208 387 K C 2.003 178.560 176.600 -0.073 0.000 1.047 387 K CA 1.311 57.541 56.287 -0.096 0.000 0.928 387 K CB -0.421 32.020 32.500 -0.098 0.000 0.716 387 K HN 0.434 nan 8.250 nan 0.000 0.446 388 A N 0.909 123.666 122.820 -0.105 0.000 1.844 388 A HA -0.230 4.162 4.320 0.120 0.000 0.214 388 A C 1.912 179.495 177.584 -0.002 0.000 1.217 388 A CA 1.858 53.873 52.037 -0.036 0.000 0.644 388 A CB -1.235 17.759 19.000 -0.010 0.000 0.850 388 A HN 0.346 nan 8.150 nan 0.000 0.456 389 L N -0.802 120.421 121.223 -0.001 0.000 2.302 389 L HA -0.224 4.188 4.340 0.120 0.000 0.218 389 L C 2.323 179.194 176.870 0.001 0.000 1.100 389 L CA 2.027 56.871 54.840 0.008 0.000 0.774 389 L CB -0.702 41.354 42.059 -0.005 0.000 0.896 389 L HN 0.320 nan 8.230 nan 0.000 0.439 390 R N -0.417 120.077 120.500 -0.009 0.000 2.075 390 R HA -0.033 4.379 4.340 0.120 0.000 0.226 390 R C 1.918 178.223 176.300 0.007 0.000 1.114 390 R CA 1.347 57.445 56.100 -0.003 0.000 0.972 390 R CB -0.766 29.528 30.300 -0.009 0.000 0.869 390 R HN 0.441 nan 8.270 nan 0.000 0.437 391 D N 0.344 120.747 120.400 0.006 0.000 2.149 391 D HA -0.016 4.696 4.640 0.120 0.000 0.201 391 D C 1.690 178.002 176.300 0.021 0.000 0.972 391 D CA 1.203 55.211 54.000 0.013 0.000 0.835 391 D CB -0.054 40.753 40.800 0.011 0.000 0.966 391 D HN 0.129 nan 8.370 nan 0.000 0.476 392 A N 0.911 123.746 122.820 0.024 0.000 1.902 392 A HA -0.142 4.250 4.320 0.120 0.000 0.217 392 A C 2.316 179.916 177.584 0.027 0.000 1.181 392 A CA 1.023 53.079 52.037 0.031 0.000 0.623 392 A CB -0.624 18.400 19.000 0.040 0.000 0.818 392 A HN 0.206 nan 8.150 nan 0.000 0.443 393 I N -0.546 120.039 120.570 0.024 0.000 2.333 393 I HA -0.145 4.097 4.170 0.120 0.000 0.246 393 I C 1.850 177.985 176.117 0.030 0.000 1.106 393 I CA 1.017 62.334 61.300 0.028 0.000 1.411 393 I CB -0.601 37.416 38.000 0.027 0.000 1.082 393 I HN 0.212 nan 8.210 nan 0.000 0.420 394 D N 1.876 122.292 120.400 0.027 0.000 2.108 394 D HA -0.218 4.494 4.640 0.120 0.000 0.190 394 D C 2.308 178.624 176.300 0.028 0.000 0.995 394 D CA 1.983 56.000 54.000 0.027 0.000 0.834 394 D CB -0.342 40.471 40.800 0.023 0.000 0.967 394 D HN 0.335 nan 8.370 nan 0.000 0.446 395 A N 1.336 124.171 122.820 0.025 0.000 1.948 395 A HA -0.175 4.217 4.320 0.120 0.000 0.220 395 A C 2.342 179.943 177.584 0.028 0.000 1.177 395 A CA 2.831 54.883 52.037 0.025 0.000 0.636 395 A CB -0.812 18.203 19.000 0.025 0.000 0.815 395 A HN 0.288 nan 8.150 nan 0.000 0.449 396 A N -0.005 122.834 122.820 0.031 0.000 1.851 396 A HA -0.126 4.266 4.320 0.120 0.000 0.216 396 A C 2.149 179.754 177.584 0.035 0.000 1.195 396 A CA 1.558 53.615 52.037 0.033 0.000 0.622 396 A CB -0.689 18.334 19.000 0.038 0.000 0.831 396 A HN 0.486 nan 8.150 nan 0.000 0.444 397 I N 0.041 120.634 120.570 0.038 0.000 2.145 397 I HA -0.293 3.949 4.170 0.120 0.000 0.244 397 I C 1.840 177.977 176.117 0.033 0.000 1.075 397 I CA 1.996 63.319 61.300 0.039 0.000 1.332 397 I CB -0.602 37.424 38.000 0.042 0.000 1.033 397 I HN 0.491 nan 8.210 nan 0.000 0.410 398 E N 0.330 120.548 120.200 0.030 0.000 2.485 398 E HA 0.082 4.504 4.350 0.120 0.000 0.194 398 E C 1.424 178.038 176.600 0.023 0.000 1.098 398 E CA 0.552 56.967 56.400 0.026 0.000 0.878 398 E CB -0.017 29.697 29.700 0.024 0.000 0.939 398 E HN 0.651 nan 8.360 nan 0.000 0.503 399 G N 0.629 109.444 108.800 0.024 0.000 2.640 399 G HA2 -0.371 3.661 3.960 0.120 0.000 0.226 399 G HA3 -0.371 3.661 3.960 0.120 0.000 0.226 399 G C 0.606 175.519 174.900 0.021 0.000 1.222 399 G CA -0.009 45.105 45.100 0.022 0.000 0.729 399 G HN 0.227 nan 8.290 nan 0.000 0.516 400 V N 2.977 122.904 119.914 0.020 0.000 2.839 400 V HA 0.036 4.228 4.120 0.120 0.000 0.296 400 V C 0.997 177.104 176.094 0.020 0.000 1.239 400 V CA 0.734 63.046 62.300 0.019 0.000 1.349 400 V CB 0.467 32.301 31.823 0.019 0.000 0.852 400 V HN 0.561 nan 8.190 nan 0.000 0.504 401 D N 3.451 123.863 120.400 0.019 0.000 2.450 401 D HA 0.022 4.734 4.640 0.120 0.000 0.247 401 D C 1.138 177.451 176.300 0.022 0.000 1.162 401 D CA -0.054 53.957 54.000 0.019 0.000 0.879 401 D CB 0.935 41.745 40.800 0.017 0.000 1.163 401 D HN 0.570 nan 8.370 nan 0.000 0.472 402 L N 3.338 124.576 121.223 0.024 0.000 2.189 402 L HA -0.203 4.209 4.340 0.120 0.000 0.214 402 L C 1.634 178.520 176.870 0.028 0.000 1.097 402 L CA 1.139 55.996 54.840 0.029 0.000 0.764 402 L CB -0.046 42.033 42.059 0.033 0.000 0.900 402 L HN 0.467 nan 8.230 nan 0.000 0.436 403 D N -1.016 119.398 120.400 0.024 0.000 2.347 403 D HA -0.088 4.625 4.640 0.120 0.000 0.213 403 D C 1.939 178.251 176.300 0.019 0.000 0.985 403 D CA 0.531 54.544 54.000 0.022 0.000 0.879 403 D CB 0.386 41.197 40.800 0.019 0.000 0.919 403 D HN 0.323 nan 8.370 nan 0.000 0.526 404 E N 0.511 120.722 120.200 0.019 0.000 2.099 404 E HA -0.058 4.364 4.350 0.120 0.000 0.191 404 E C 1.898 178.509 176.600 0.019 0.000 0.962 404 E CA 0.386 56.797 56.400 0.017 0.000 0.826 404 E CB -0.147 29.562 29.700 0.016 0.000 0.788 404 E HN -0.016 nan 8.360 nan 0.000 0.461 405 K N 1.833 122.245 120.400 0.021 0.000 2.089 405 K HA -0.103 4.289 4.320 0.120 0.000 0.210 405 K C 1.859 178.472 176.600 0.023 0.000 1.048 405 K CA 1.592 57.892 56.287 0.022 0.000 0.926 405 K CB -0.621 31.894 32.500 0.025 0.000 0.714 405 K HN 0.088 nan 8.250 nan 0.000 0.448 406 A N 0.566 123.401 122.820 0.025 0.000 2.019 406 A HA -0.161 4.231 4.320 0.120 0.000 0.219 406 A C 1.801 179.399 177.584 0.023 0.000 1.164 406 A CA 1.654 53.708 52.037 0.028 0.000 0.644 406 A CB -0.396 18.622 19.000 0.029 0.000 0.805 406 A HN 0.376 nan 8.150 nan 0.000 0.449 407 K N 0.073 120.485 120.400 0.020 0.000 2.365 407 K HA -0.061 4.331 4.320 0.120 0.000 0.199 407 K C 1.751 178.360 176.600 0.016 0.000 1.045 407 K CA 1.402 57.699 56.287 0.016 0.000 0.962 407 K CB -0.005 32.504 32.500 0.015 0.000 0.759 407 K HN 0.682 nan 8.250 nan 0.000 0.469 408 S N -1.147 114.563 115.700 0.017 0.000 2.575 408 S HA 0.056 4.598 4.470 0.120 0.000 0.230 408 S C 0.920 175.529 174.600 0.016 0.000 1.062 408 S CA -0.508 57.701 58.200 0.015 0.000 0.913 408 S CB 0.662 63.871 63.200 0.014 0.000 0.837 408 S HN -0.025 nan 8.310 nan 0.000 0.487 409 S N 4.008 119.719 115.700 0.019 0.000 2.512 409 S HA 0.392 4.934 4.470 0.120 0.000 0.291 409 S C -1.576 173.042 174.600 0.030 0.000 1.151 409 S CA -1.935 56.277 58.200 0.020 0.000 1.120 409 S CB 0.987 64.199 63.200 0.019 0.000 1.029 409 S HN 0.188 nan 8.310 nan 0.000 0.485 410 P HA -0.161 nan 4.420 nan 0.000 0.214 410 P C 0.685 178.031 177.300 0.077 0.000 1.163 410 P CA 1.405 64.530 63.100 0.042 0.000 0.883 410 P CB 0.169 31.889 31.700 0.032 0.000 0.788 411 E N -0.346 119.897 120.200 0.071 0.000 2.265 411 E HA -0.117 4.305 4.350 0.120 0.000 0.196 411 E C 2.052 178.754 176.600 0.170 0.000 0.996 411 E CA 0.466 56.946 56.400 0.134 0.000 0.832 411 E CB -0.988 28.643 29.700 -0.115 0.000 0.756 411 E HN 0.185 nan 8.360 nan 0.000 0.491 412 L N 1.012 122.285 121.223 0.083 0.000 2.007 412 L HA -0.062 4.350 4.340 0.120 0.000 0.205 412 L C 2.008 178.931 176.870 0.088 0.000 1.073 412 L CA 1.835 56.724 54.840 0.082 0.000 0.744 412 L CB -0.465 41.624 42.059 0.050 0.000 0.898 412 L HN -0.083 nan 8.230 nan 0.000 0.435 413 K N 0.176 120.615 120.400 0.065 0.000 1.981 413 K HA -0.340 4.052 4.320 0.120 0.000 0.228 413 K C 2.193 178.816 176.600 0.038 0.000 1.050 413 K CA 2.531 58.844 56.287 0.044 0.000 1.001 413 K CB -0.461 32.059 32.500 0.034 0.000 0.738 413 K HN 0.230 nan 8.250 nan 0.000 0.447 414 K N -0.048 120.375 120.400 0.039 0.000 2.588 414 K HA -0.153 4.239 4.320 0.120 0.000 0.196 414 K C 1.614 178.170 176.600 -0.073 0.000 1.044 414 K CA 1.451 57.732 56.287 -0.011 0.000 0.934 414 K CB -0.104 32.392 32.500 -0.005 0.000 0.773 414 K HN 0.152 nan 8.250 nan 0.000 0.489 415 S N -0.896 114.809 115.700 0.008 0.000 2.506 415 S HA 0.192 4.734 4.470 0.120 0.000 0.219 415 S C 1.384 175.985 174.600 0.002 0.000 1.031 415 S CA -0.390 57.811 58.200 0.003 0.000 0.911 415 S CB 0.224 63.550 63.200 0.209 0.000 0.812 415 S HN 0.268 nan 8.310 nan 0.000 0.497 416 L N 0.967 122.206 121.223 0.026 0.000 2.117 416 L HA 0.245 4.657 4.340 0.120 0.000 0.200 416 L C 2.756 179.627 176.870 0.001 0.000 1.110 416 L CA 0.740 55.602 54.840 0.037 0.000 0.774 416 L CB -0.698 41.388 42.059 0.045 0.000 0.934 416 L HN 0.219 nan 8.230 nan 0.000 0.456 417 R N 0.327 120.824 120.500 -0.005 0.000 2.134 417 R HA -0.253 4.159 4.340 0.120 0.000 0.248 417 R C 2.160 178.435 176.300 -0.040 0.000 1.143 417 R CA 2.010 58.099 56.100 -0.018 0.000 0.957 417 R CB -0.217 30.073 30.300 -0.017 0.000 0.867 417 R HN 0.316 nan 8.270 nan 0.000 0.441 418 E N 0.096 120.256 120.200 -0.067 0.000 2.047 418 E HA -0.104 4.318 4.350 0.120 0.000 0.191 418 E C 1.935 178.476 176.600 -0.099 0.000 0.987 418 E CA 1.316 57.659 56.400 -0.095 0.000 0.799 418 E CB -0.047 29.564 29.700 -0.149 0.000 0.752 418 E HN 0.250 nan 8.360 nan 0.000 0.449 419 V N 0.625 120.470 119.914 -0.116 0.000 3.186 419 V HA -0.153 4.039 4.120 0.120 0.000 0.270 419 V C 2.165 178.210 176.094 -0.082 0.000 1.149 419 V CA 1.377 63.581 62.300 -0.161 0.000 1.160 419 V CB -0.837 30.801 31.823 -0.308 0.000 0.758 419 V HN 0.256 nan 8.190 nan 0.000 0.516 420 G N 0.220 108.990 108.800 -0.050 0.000 2.404 420 G HA2 -0.118 3.914 3.960 0.120 0.000 0.214 420 G HA3 -0.118 3.914 3.960 0.120 0.000 0.214 420 G C 1.266 176.147 174.900 -0.030 0.000 1.189 420 G CA 0.178 45.263 45.100 -0.025 0.000 0.789 420 G HN 0.493 nan 8.290 nan 0.000 0.533 421 L N 1.500 122.699 121.223 -0.041 0.000 2.784 421 L HA 0.060 4.472 4.340 0.120 0.000 0.247 421 L C 1.889 178.733 176.870 -0.043 0.000 1.162 421 L CA 0.226 55.042 54.840 -0.040 0.000 0.881 421 L CB -0.041 41.991 42.059 -0.045 0.000 1.032 421 L HN 0.206 nan 8.230 nan 0.000 0.446 422 S N -1.426 114.246 115.700 -0.046 0.000 2.619 422 S HA 0.081 4.623 4.470 0.120 0.000 0.238 422 S C 0.525 175.107 174.600 -0.030 0.000 1.068 422 S CA -0.263 57.910 58.200 -0.045 0.000 0.926 422 S CB 0.582 63.743 63.200 -0.065 0.000 0.864 422 S HN 0.422 nan 8.310 nan 0.000 0.493 423 K N 1.354 121.741 120.400 -0.021 0.000 2.159 423 K HA 0.856 5.248 4.320 0.120 0.000 0.266 423 K C -0.581 176.015 176.600 -0.007 0.000 0.975 423 K CA -0.691 55.592 56.287 -0.007 0.000 0.865 423 K CB 1.791 34.294 32.500 0.006 0.000 1.087 423 K HN 0.091 nan 8.250 nan 0.000 0.446 424 A N 0.000 122.817 122.820 -0.005 0.000 2.254 424 A HA 0.000 4.392 4.320 0.120 0.000 0.244 424 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 424 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486