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 2znx_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHXYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSXPYTFGG DATA SEQUENCE GTKLEITXXX XXXXXXXXXX XXDIQLQESG PSLVKPSQTL SLTcSVTGDS DATA SEQUENCE ITSDYXSXIR KFPGNRLEYM GYVSYSGSTY YNPSLKSRIS ITRDTSKNQY DATA SEQUENCE YLDLNSVTTE DTATYYcANX DGDYXGQGTL VTVSAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.331 176.300 0.052 0.000 2.045 1 D CA 0.000 54.032 54.000 0.054 0.000 0.868 1 D CB 0.000 40.839 40.800 0.065 0.000 0.688 2 I N 0.953 121.554 120.570 0.050 0.000 2.533 2 I HA 0.165 4.336 4.170 0.002 0.000 0.284 2 I C 0.149 176.298 176.117 0.054 0.000 1.109 2 I CA -0.252 61.075 61.300 0.046 0.000 1.412 2 I CB 0.580 38.599 38.000 0.032 0.000 1.396 2 I HN -0.006 nan 8.210 nan 0.000 0.543 3 V N 8.042 127.990 119.914 0.057 0.000 2.394 3 V HA 0.343 4.465 4.120 0.002 0.000 0.282 3 V C 0.132 176.267 176.094 0.068 0.000 1.031 3 V CA -0.544 61.796 62.300 0.067 0.000 0.881 3 V CB 1.417 33.278 31.823 0.064 0.000 0.982 3 V HN 0.451 nan 8.190 nan 0.000 0.451 4 L N 4.642 125.913 121.223 0.080 0.000 2.287 4 L HA 0.532 4.874 4.340 0.002 0.000 0.287 4 L C 0.008 176.938 176.870 0.100 0.000 1.022 4 L CA -0.186 54.704 54.840 0.082 0.000 0.814 4 L CB 1.827 43.928 42.059 0.071 0.000 1.217 4 L HN 0.577 nan 8.230 nan 0.000 0.420 5 T N 2.712 117.322 114.554 0.093 0.000 2.772 5 T HA 0.342 4.693 4.350 0.002 0.000 0.288 5 T C -0.285 174.468 174.700 0.089 0.000 0.994 5 T CA -0.545 61.608 62.100 0.088 0.000 0.951 5 T CB 1.245 70.156 68.868 0.072 0.000 0.933 5 T HN 0.469 nan 8.240 nan 0.000 0.447 6 Q N 2.104 121.958 119.800 0.090 0.000 2.241 6 Q HA 0.630 4.971 4.340 0.002 0.000 0.254 6 Q C -0.254 175.779 176.000 0.056 0.000 0.917 6 Q CA -0.691 55.159 55.803 0.078 0.000 0.919 6 Q CB 1.457 30.245 28.738 0.084 0.000 1.237 6 Q HN 0.801 nan 8.270 nan 0.000 0.434 7 S N 1.608 117.335 115.700 0.045 0.000 2.546 7 S HA 0.708 5.179 4.470 0.002 0.000 0.274 7 S C -2.797 171.814 174.600 0.019 0.000 1.121 7 S CA -1.492 56.727 58.200 0.031 0.000 0.887 7 S CB 2.000 65.217 63.200 0.029 0.000 1.094 7 S HN 0.328 nan 8.310 nan 0.000 0.474 8 P HA 0.349 nan 4.420 nan 0.000 0.276 8 P C 0.863 178.173 177.300 0.016 0.000 1.252 8 P CA -0.414 62.694 63.100 0.013 0.000 0.802 8 P CB 0.754 32.459 31.700 0.007 0.000 1.035 9 A N 1.874 124.706 122.820 0.021 0.000 1.908 9 A HA -0.017 4.304 4.320 0.002 0.000 0.218 9 A C 1.063 178.657 177.584 0.017 0.000 1.181 9 A CA 2.030 54.081 52.037 0.023 0.000 0.627 9 A CB -1.314 17.703 19.000 0.028 0.000 0.818 9 A HN 0.751 nan 8.150 nan 0.000 0.445 10 T N -3.635 110.930 114.554 0.018 0.000 2.916 10 T HA 0.636 4.987 4.350 0.002 0.000 0.305 10 T C -0.998 173.712 174.700 0.017 0.000 1.119 10 T CA -0.553 61.560 62.100 0.022 0.000 1.008 10 T CB 1.607 70.492 68.868 0.028 0.000 1.129 10 T HN 0.391 nan 8.240 nan 0.000 0.480 11 L N 1.231 122.466 121.223 0.019 0.000 2.438 11 L HA 0.702 5.044 4.340 0.002 0.000 0.270 11 L C -0.687 176.195 176.870 0.019 0.000 0.972 11 L CA -0.489 54.356 54.840 0.009 0.000 0.831 11 L CB 2.243 44.295 42.059 -0.012 0.000 1.273 11 L HN 0.843 nan 8.230 nan 0.000 0.405 12 S N 2.690 118.399 115.700 0.014 0.000 2.462 12 S HA 0.745 5.217 4.470 0.002 0.000 0.294 12 S C -1.066 173.540 174.600 0.009 0.000 1.144 12 S CA -0.394 57.817 58.200 0.018 0.000 1.088 12 S CB 1.663 64.873 63.200 0.016 0.000 1.009 12 S HN 0.441 nan 8.310 nan 0.000 0.484 13 V N 4.291 124.213 119.914 0.014 0.000 2.891 13 V HA 0.497 4.618 4.120 0.002 0.000 0.304 13 V C -0.510 175.590 176.094 0.009 0.000 1.171 13 V CA -0.507 61.795 62.300 0.004 0.000 0.943 13 V CB 2.393 34.211 31.823 -0.008 0.000 1.037 13 V HN 0.875 nan 8.190 nan 0.000 0.427 14 T N 8.343 122.898 114.554 0.002 0.000 2.884 14 T HA 0.368 4.719 4.350 0.002 0.000 0.298 14 T C -2.668 172.033 174.700 0.001 0.000 0.998 14 T CA -0.690 61.412 62.100 0.003 0.000 1.124 14 T CB 1.075 69.942 68.868 -0.002 0.000 0.931 14 T HN 0.591 nan 8.240 nan 0.000 0.531 15 P HA 0.206 nan 4.420 nan 0.000 0.262 15 P C 1.079 178.375 177.300 -0.006 0.000 1.182 15 P CA 0.877 63.980 63.100 0.005 0.000 0.761 15 P CB 0.286 31.994 31.700 0.013 0.000 0.795 16 G N 2.033 110.822 108.800 -0.017 0.000 2.284 16 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 16 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 16 G C 0.434 175.315 174.900 -0.032 0.000 1.009 16 G CA -0.426 44.660 45.100 -0.024 0.000 0.625 16 G HN 0.516 nan 8.290 nan 0.000 0.501 17 N N 1.002 119.684 118.700 -0.031 0.000 2.424 17 N HA 0.610 5.352 4.740 0.002 0.000 0.257 17 N C -0.023 175.454 175.510 -0.055 0.000 1.250 17 N CA 0.401 53.429 53.050 -0.037 0.000 0.946 17 N CB 1.155 39.625 38.487 -0.028 0.000 1.175 17 N HN 0.292 nan 8.380 nan 0.000 0.477 18 S N -0.331 115.335 115.700 -0.057 0.000 2.501 18 S HA 0.684 5.156 4.470 0.002 0.000 0.301 18 S C -0.231 174.327 174.600 -0.070 0.000 1.096 18 S CA -0.824 57.331 58.200 -0.075 0.000 1.063 18 S CB 1.245 64.405 63.200 -0.067 0.000 1.042 18 S HN 0.378 nan 8.310 nan 0.000 0.494 19 V N -0.203 119.658 119.914 -0.088 0.000 3.102 19 V HA 0.889 5.010 4.120 0.002 0.000 0.312 19 V C -0.523 175.524 176.094 -0.078 0.000 1.135 19 V CA -0.718 61.534 62.300 -0.080 0.000 1.022 19 V CB 1.996 33.763 31.823 -0.094 0.000 1.056 19 V HN 0.682 nan 8.190 nan 0.000 0.436 20 S N 2.883 118.547 115.700 -0.060 0.000 2.605 20 S HA 0.753 5.225 4.470 0.002 0.000 0.308 20 S C -0.621 173.954 174.600 -0.042 0.000 1.113 20 S CA -0.600 57.573 58.200 -0.045 0.000 1.049 20 S CB 1.050 64.234 63.200 -0.027 0.000 1.001 20 S HN 0.720 nan 8.310 nan 0.000 0.480 21 L N 2.190 123.389 121.223 -0.040 0.000 2.322 21 L HA 0.664 5.006 4.340 0.002 0.000 0.279 21 L C 0.360 177.241 176.870 0.019 0.000 1.036 21 L CA -0.681 54.145 54.840 -0.023 0.000 0.807 21 L CB 1.633 43.663 42.059 -0.048 0.000 1.226 21 L HN 0.551 nan 8.230 nan 0.000 0.433 22 S N 1.468 117.187 115.700 0.031 0.000 2.525 22 S HA 0.506 4.978 4.470 0.002 0.000 0.290 22 S C -0.838 173.812 174.600 0.084 0.000 1.152 22 S CA -0.480 57.754 58.200 0.056 0.000 1.072 22 S CB 1.374 64.598 63.200 0.040 0.000 1.027 22 S HN 0.743 nan 8.310 nan 0.000 0.500 23 c N 6.314 124.992 118.600 0.129 0.000 2.431 23 c HA 0.689 5.261 4.570 0.002 0.000 0.321 23 c C -0.642 173.572 174.090 0.206 0.000 1.202 23 c CA -0.624 55.795 56.329 0.149 0.000 1.398 23 c CB 0.167 42.754 42.510 0.128 0.000 2.047 23 c HN 1.020 nan 8.230 nan 0.000 0.465 24 R N 4.001 124.593 120.500 0.154 0.000 2.637 24 R HA 0.760 5.102 4.340 0.002 0.000 0.291 24 R C -0.524 175.864 176.300 0.147 0.000 0.963 24 R CA -0.361 55.833 56.100 0.156 0.000 0.901 24 R CB 1.913 32.267 30.300 0.090 0.000 1.160 24 R HN 0.798 nan 8.270 nan 0.000 0.457 25 A N 0.935 123.858 122.820 0.172 0.000 2.324 25 A HA 0.293 4.615 4.320 0.002 0.000 0.330 25 A C 1.058 178.697 177.584 0.091 0.000 1.165 25 A CA -0.650 51.462 52.037 0.125 0.000 0.813 25 A CB 1.166 20.256 19.000 0.151 0.000 1.197 25 A HN 0.870 nan 8.150 nan 0.000 0.484 26 S N 1.131 116.872 115.700 0.069 0.000 2.442 26 S HA -0.096 4.375 4.470 0.002 0.000 0.236 26 S C 0.706 175.336 174.600 0.050 0.000 1.007 26 S CA 1.325 59.557 58.200 0.055 0.000 0.965 26 S CB -0.484 62.746 63.200 0.049 0.000 0.773 26 S HN 0.946 nan 8.310 nan 0.000 0.504 27 Q N -0.149 119.685 119.800 0.056 0.000 2.544 27 Q HA 0.606 4.947 4.340 0.002 0.000 0.291 27 Q C -0.987 175.053 176.000 0.068 0.000 1.068 27 Q CA -0.938 54.896 55.803 0.052 0.000 0.785 27 Q CB 1.238 30.001 28.738 0.042 0.000 1.481 27 Q HN 0.002 nan 8.270 nan 0.000 0.430 28 S N 0.525 116.260 115.700 0.059 0.000 2.525 28 S HA 0.197 4.669 4.470 0.002 0.000 0.285 28 S C 0.565 175.212 174.600 0.079 0.000 1.283 28 S CA -0.294 57.948 58.200 0.071 0.000 1.072 28 S CB -0.367 62.860 63.200 0.045 0.000 0.867 28 S HN 0.575 nan 8.310 nan 0.000 0.492 29 I N 2.513 123.157 120.570 0.123 0.000 3.966 29 I HA 0.497 4.669 4.170 0.002 0.000 0.324 29 I C 0.967 177.151 176.117 0.112 0.000 1.517 29 I CA -0.265 61.087 61.300 0.085 0.000 1.117 29 I CB -0.381 37.630 38.000 0.019 0.000 1.190 29 I HN 0.828 nan 8.210 nan 0.000 0.466 30 G N 4.066 112.949 108.800 0.138 0.000 2.634 30 G HA2 -0.445 3.517 3.960 0.002 0.000 0.318 30 G HA3 -0.445 3.517 3.960 0.002 0.000 0.318 30 G C 0.537 175.562 174.900 0.208 0.000 1.207 30 G CA 0.949 46.121 45.100 0.121 0.000 0.987 30 G HN 0.768 nan 8.290 nan 0.000 0.547 31 N N 1.544 120.335 118.700 0.151 0.000 2.238 31 N HA 0.094 4.836 4.740 0.002 0.000 0.222 31 N C 0.245 175.808 175.510 0.088 0.000 1.133 31 N CA 0.257 53.424 53.050 0.195 0.000 0.854 31 N CB -0.194 38.375 38.487 0.138 0.000 1.041 31 N HN 0.467 nan 8.380 nan 0.000 0.510 32 N N 1.301 119.987 118.700 -0.023 0.000 3.259 32 N HA 0.078 4.819 4.740 0.002 0.000 0.308 32 N C -1.002 174.120 175.510 -0.647 0.000 1.334 32 N CA 0.003 52.951 53.050 -0.169 0.000 1.202 32 N CB 0.520 38.981 38.487 -0.044 0.000 1.485 32 N HN 0.288 nan 8.380 nan 0.000 0.549 33 L N 1.885 122.565 121.223 -0.904 0.000 2.439 33 L HA 0.389 4.731 4.340 0.002 0.000 0.270 33 L C -0.890 175.399 176.870 -0.970 0.000 0.972 33 L CA -0.332 53.900 54.840 -1.014 0.000 0.836 33 L CB 1.530 42.812 42.059 -1.295 0.000 1.255 33 L HN 0.293 nan 8.230 nan 0.000 0.404 37 Q N 2.901 122.643 119.800 -0.097 0.000 2.307 37 Q HA 0.463 4.804 4.340 0.002 0.000 0.262 37 Q C -1.349 174.490 176.000 -0.269 0.000 0.961 37 Q CA -0.781 54.744 55.803 -0.463 0.000 0.882 37 Q CB 1.798 30.243 28.738 -0.488 0.000 1.264 37 Q HN 0.720 nan 8.270 nan 0.000 0.446 38 Q N 3.919 123.543 119.800 -0.293 0.000 2.339 38 Q HA 0.333 4.675 4.340 0.002 0.000 0.268 38 Q C -1.342 174.513 176.000 -0.242 0.000 1.027 38 Q CA -0.525 55.171 55.803 -0.180 0.000 0.759 38 Q CB 1.201 29.924 28.738 -0.026 0.000 1.244 38 Q HN 0.495 nan 8.270 nan 0.000 0.464 39 K N 1.312 121.557 120.400 -0.259 0.000 2.107 39 K HA 0.248 4.569 4.320 0.002 0.000 0.251 39 K C -0.076 176.450 176.600 -0.123 0.000 1.012 39 K CA -0.478 55.605 56.287 -0.340 0.000 0.920 39 K CB 1.140 33.381 32.500 -0.432 0.000 1.033 39 K HN 0.482 nan 8.250 nan 0.000 0.478 40 S N 2.402 118.103 115.700 0.001 0.000 2.885 40 S HA -0.136 4.335 4.470 0.002 0.000 0.334 40 S C -0.275 174.451 174.600 0.210 0.000 1.224 40 S CA 0.450 58.772 58.200 0.203 0.000 1.080 40 S CB -0.669 62.782 63.200 0.418 0.000 0.801 40 S HN 0.629 nan 8.310 nan 0.000 0.510 41 H N 2.030 121.144 119.070 0.073 0.000 2.514 41 H HA -0.142 4.415 4.556 0.002 0.000 0.318 41 H C -0.026 175.334 175.328 0.053 0.000 0.994 41 H CA 1.466 57.552 56.048 0.063 0.000 1.056 41 H CB -0.823 28.974 29.762 0.059 0.000 1.621 41 H HN 0.736 nan 8.280 nan 0.000 0.360 42 E N -0.243 119.998 120.200 0.069 0.000 2.423 42 E HA 0.253 4.604 4.350 0.002 0.000 0.280 42 E C -0.543 176.072 176.600 0.025 0.000 1.030 42 E CA -0.543 55.889 56.400 0.053 0.000 0.812 42 E CB 1.478 31.183 29.700 0.009 0.000 1.313 42 E HN 0.343 nan 8.360 nan 0.000 0.456 43 S N 0.683 116.402 115.700 0.032 0.000 2.585 43 S HA 0.369 4.840 4.470 0.002 0.000 0.273 43 S C -2.423 172.068 174.600 -0.183 0.000 1.339 43 S CA -1.152 56.999 58.200 -0.081 0.000 1.028 43 S CB 0.292 63.492 63.200 -0.001 0.000 0.906 43 S HN 0.163 nan 8.310 nan 0.000 0.528 44 P HA 0.160 nan 4.420 nan 0.000 0.267 44 P C -0.455 176.804 177.300 -0.068 0.000 1.200 44 P CA -0.134 62.830 63.100 -0.226 0.000 0.772 44 P CB 0.377 31.808 31.700 -0.448 0.000 0.855 45 R N 3.004 123.511 120.500 0.012 0.000 2.437 45 R HA 0.392 4.734 4.340 0.002 0.000 0.310 45 R C -1.109 175.208 176.300 0.029 0.000 0.955 45 R CA -1.053 55.045 56.100 -0.004 0.000 0.851 45 R CB 0.671 30.913 30.300 -0.098 0.000 1.161 45 R HN 0.333 nan 8.270 nan 0.000 0.446 46 L N 5.888 127.084 121.223 -0.044 0.000 2.418 46 L HA 0.150 4.491 4.340 0.002 0.000 0.274 46 L C 0.124 176.810 176.870 -0.307 0.000 1.135 46 L CA 0.565 55.214 54.840 -0.319 0.000 0.870 46 L CB 0.801 42.665 42.059 -0.325 0.000 1.154 46 L HN 0.838 nan 8.230 nan 0.000 0.462 47 L N 5.351 126.364 121.223 -0.351 0.000 2.362 47 L HA 0.306 4.647 4.340 0.002 0.000 0.204 47 L C -0.003 176.739 176.870 -0.213 0.000 1.060 47 L CA 0.152 54.801 54.840 -0.319 0.000 0.827 47 L CB 0.154 41.984 42.059 -0.382 0.000 1.027 47 L HN 0.435 nan 8.230 nan 0.000 0.474 48 I N 0.731 121.178 120.570 -0.205 0.000 2.656 48 I HA 0.247 4.418 4.170 0.002 0.000 0.292 48 I C -0.817 175.210 176.117 -0.150 0.000 1.144 48 I CA -0.481 60.748 61.300 -0.119 0.000 1.038 48 I CB 2.101 40.074 38.000 -0.045 0.000 1.244 48 I HN 0.149 nan 8.210 nan 0.000 0.420 49 K N 3.953 124.298 120.400 -0.092 0.000 2.267 49 K HA 0.568 4.889 4.320 0.002 0.000 0.246 49 K C -1.095 175.548 176.600 0.071 0.000 0.954 49 K CA -0.639 55.614 56.287 -0.057 0.000 0.824 49 K CB 1.456 33.828 32.500 -0.213 0.000 1.167 49 K HN 0.345 nan 8.250 nan 0.000 0.431 50 Y N 0.769 121.156 120.300 0.144 0.000 3.078 50 Y HA -0.329 4.222 4.550 0.002 0.000 0.202 50 Y C 1.030 176.907 175.900 -0.038 0.000 1.322 50 Y CA 1.040 59.127 58.100 -0.022 0.000 1.118 50 Y CB -2.462 36.012 38.460 0.023 0.000 1.343 50 Y HN 1.070 nan 8.280 nan 0.000 0.499 51 A N -1.576 121.247 122.820 0.006 0.000 2.617 51 A HA -0.380 3.942 4.320 0.002 0.000 0.236 51 A C 1.710 179.356 177.584 0.102 0.000 0.551 51 A CA 2.882 54.975 52.037 0.093 0.000 1.144 51 A CB -2.045 17.122 19.000 0.278 0.000 1.384 51 A HN 1.737 nan 8.150 nan 0.000 0.694 52 S N -1.444 114.313 115.700 0.095 0.000 2.820 52 S HA 0.373 4.845 4.470 0.002 0.000 0.265 52 S C 0.094 174.730 174.600 0.061 0.000 1.043 52 S CA 0.523 58.768 58.200 0.074 0.000 1.245 52 S CB 0.050 63.291 63.200 0.068 0.000 1.187 52 S HN 0.757 nan 8.310 nan 0.000 0.673 53 Q N 2.243 122.087 119.800 0.073 0.000 2.286 53 Q HA 0.517 4.859 4.340 0.002 0.000 0.257 53 Q C -0.577 175.440 176.000 0.029 0.000 0.941 53 Q CA -0.228 55.611 55.803 0.060 0.000 0.912 53 Q CB 1.179 29.975 28.738 0.098 0.000 1.192 53 Q HN 0.250 nan 8.270 nan 0.000 0.410 54 S N 2.498 118.211 115.700 0.022 0.000 2.560 54 S HA 0.167 4.638 4.470 0.002 0.000 0.284 54 S C 0.177 174.769 174.600 -0.013 0.000 1.327 54 S CA -0.248 57.958 58.200 0.010 0.000 1.055 54 S CB 0.374 63.585 63.200 0.018 0.000 0.868 54 S HN 0.378 nan 8.310 nan 0.000 0.506 55 I N 2.567 123.116 120.570 -0.034 0.000 2.336 55 I HA 0.185 4.357 4.170 0.002 0.000 0.292 55 I C 0.788 176.881 176.117 -0.041 0.000 0.991 55 I CA -0.340 60.923 61.300 -0.061 0.000 1.227 55 I CB 1.228 39.161 38.000 -0.112 0.000 1.366 55 I HN 0.597 nan 8.210 nan 0.000 0.466 56 S N 4.818 120.496 115.700 -0.036 0.000 2.546 56 S HA 0.272 4.743 4.470 0.002 0.000 0.290 56 S C 1.183 175.770 174.600 -0.022 0.000 1.262 56 S CA 0.851 59.038 58.200 -0.020 0.000 1.083 56 S CB -0.045 63.146 63.200 -0.016 0.000 0.859 56 S HN 1.146 nan 8.310 nan 0.000 0.495 57 G N 3.975 112.772 108.800 -0.005 0.000 2.176 57 G HA2 -0.179 3.782 3.960 0.002 0.000 0.232 57 G HA3 -0.179 3.782 3.960 0.002 0.000 0.232 57 G C 0.041 174.944 174.900 0.005 0.000 0.986 57 G CA 0.027 45.127 45.100 0.000 0.000 0.643 57 G HN 0.683 nan 8.290 nan 0.000 0.522 58 I N 2.040 122.611 120.570 0.003 0.000 2.365 58 I HA 0.340 4.511 4.170 0.002 0.000 0.291 58 I C -1.656 174.528 176.117 0.112 0.000 1.004 58 I CA -2.609 58.703 61.300 0.020 0.000 1.311 58 I CB 0.667 38.636 38.000 -0.051 0.000 1.401 58 I HN -0.130 nan 8.210 nan 0.000 0.491 59 P HA 0.013 nan 4.420 nan 0.000 0.265 59 P C 0.888 178.311 177.300 0.204 0.000 1.187 59 P CA 0.059 63.280 63.100 0.202 0.000 0.766 59 P CB 0.449 32.296 31.700 0.245 0.000 0.820 60 S N 2.891 118.650 115.700 0.098 0.000 2.507 60 S HA -0.176 4.296 4.470 0.002 0.000 0.235 60 S C 1.421 176.041 174.600 0.033 0.000 0.988 60 S CA 0.485 58.725 58.200 0.066 0.000 0.944 60 S CB -0.621 62.599 63.200 0.033 0.000 0.762 60 S HN 0.593 nan 8.310 nan 0.000 0.526 61 R N -0.283 120.201 120.500 -0.027 0.000 2.276 61 R HA 0.182 4.523 4.340 0.002 0.000 0.203 61 R C -0.538 175.611 176.300 -0.253 0.000 1.017 61 R CA 0.135 56.138 56.100 -0.162 0.000 1.010 61 R CB -0.493 29.655 30.300 -0.254 0.000 0.900 61 R HN 0.396 nan 8.270 nan 0.000 0.469 62 F N 2.317 122.267 119.950 -0.001 0.000 2.411 62 F HA 0.273 4.802 4.527 0.002 0.000 0.355 62 F C 0.460 176.257 175.800 -0.005 0.000 1.117 62 F CA -0.290 57.709 58.000 -0.002 0.000 1.139 62 F CB 1.522 40.529 39.000 0.012 0.000 1.120 62 F HN 0.075 nan 8.300 nan 0.000 0.493 63 S N 1.644 117.433 115.700 0.149 0.000 2.564 63 S HA 0.942 5.414 4.470 0.002 0.000 0.274 63 S C -0.609 174.041 174.600 0.084 0.000 1.124 63 S CA -0.802 57.454 58.200 0.093 0.000 0.869 63 S CB 1.836 65.063 63.200 0.046 0.000 1.105 63 S HN 0.865 nan 8.310 nan 0.000 0.472 64 G N 0.301 109.143 108.800 0.071 0.000 2.533 64 G HA2 0.784 4.745 3.960 0.002 0.000 0.304 64 G HA3 0.784 4.745 3.960 0.002 0.000 0.304 64 G C -0.750 174.192 174.900 0.070 0.000 1.263 64 G CA -0.512 44.633 45.100 0.074 0.000 0.964 64 G HN 1.634 nan 8.290 nan 0.000 0.479 65 S N -1.371 114.378 115.700 0.082 0.000 2.656 65 S HA 0.949 5.420 4.470 0.002 0.000 0.273 65 S C -0.067 174.569 174.600 0.061 0.000 1.168 65 S CA 0.030 58.265 58.200 0.059 0.000 0.817 65 S CB 1.563 64.774 63.200 0.018 0.000 1.146 65 S HN 2.668 nan 8.310 nan 0.000 0.475 66 G N -0.092 108.689 108.800 -0.032 0.000 2.479 66 G HA2 0.464 4.425 3.960 0.002 0.000 0.686 66 G HA3 0.464 4.425 3.960 0.002 0.000 0.686 66 G C -0.543 174.160 174.900 -0.327 0.000 1.295 66 G CA 0.210 45.163 45.100 -0.245 0.000 0.922 66 G HN 2.475 nan 8.290 nan 0.000 0.582 67 S N -1.561 113.705 115.700 -0.722 0.000 2.627 67 S HA 0.912 5.383 4.470 0.002 0.000 0.268 67 S C 1.191 175.468 174.600 -0.539 0.000 1.130 67 S CA 0.710 58.642 58.200 -0.448 0.000 0.819 67 S CB 1.157 64.277 63.200 -0.133 0.000 1.100 67 S HN 3.136 nan 8.310 nan 0.000 0.465 68 G N 1.519 110.243 108.800 -0.127 0.000 3.274 68 G HA2 -0.349 3.613 3.960 0.002 0.000 0.313 68 G HA3 -0.349 3.613 3.960 0.002 0.000 0.313 68 G C 0.893 175.822 174.900 0.048 0.000 1.295 68 G CA 1.691 46.767 45.100 -0.039 0.000 1.004 68 G HN 2.338 nan 8.290 nan 0.000 0.614 69 T N -2.497 112.005 114.554 -0.087 0.000 3.043 69 T HA 0.477 4.828 4.350 0.002 0.000 0.272 69 T C -0.031 174.663 174.700 -0.010 0.000 0.990 69 T CA 1.178 63.316 62.100 0.063 0.000 0.897 69 T CB 0.897 69.789 68.868 0.040 0.000 1.111 69 T HN 0.662 nan 8.240 nan 0.000 0.529 70 D N 0.312 120.473 120.400 -0.398 0.000 2.549 70 D HA 0.589 5.230 4.640 0.002 0.000 0.251 70 D C -1.513 174.407 176.300 -0.632 0.000 1.153 70 D CA -0.681 53.138 54.000 -0.303 0.000 0.861 70 D CB 0.921 41.594 40.800 -0.211 0.000 1.207 70 D HN 0.165 nan 8.370 nan 0.000 0.543 71 F N 0.927 120.872 119.950 -0.010 0.000 2.599 71 F HA 0.590 5.118 4.527 0.002 0.000 0.311 71 F C 0.144 175.939 175.800 -0.008 0.000 1.076 71 F CA -0.665 57.327 58.000 -0.014 0.000 0.937 71 F CB 2.713 41.700 39.000 -0.023 0.000 1.282 71 F HN -0.009 nan 8.300 nan 0.000 0.460 72 T N 2.824 117.479 114.554 0.169 0.000 2.928 72 T HA 0.435 4.787 4.350 0.002 0.000 0.296 72 T C -1.482 173.268 174.700 0.083 0.000 1.000 72 T CA -0.442 61.712 62.100 0.090 0.000 0.989 72 T CB 1.667 70.557 68.868 0.036 0.000 1.005 72 T HN 0.446 nan 8.240 nan 0.000 0.442 73 L N 3.269 124.529 121.223 0.062 0.000 2.265 73 L HA 0.604 4.945 4.340 0.002 0.000 0.288 73 L C -0.188 176.693 176.870 0.018 0.000 1.058 73 L CA 0.254 55.127 54.840 0.055 0.000 0.809 73 L CB 0.828 42.922 42.059 0.059 0.000 1.179 73 L HN 0.591 nan 8.230 nan 0.000 0.429 74 S N 6.357 122.072 115.700 0.025 0.000 2.442 74 S HA 0.621 5.092 4.470 0.002 0.000 0.297 74 S C -0.288 174.284 174.600 -0.047 0.000 1.131 74 S CA -0.371 57.818 58.200 -0.018 0.000 1.092 74 S CB 0.689 63.879 63.200 -0.016 0.000 0.998 74 S HN 0.485 nan 8.310 nan 0.000 0.478 75 I N 3.296 123.791 120.570 -0.126 0.000 2.382 75 I HA 0.298 4.470 4.170 0.002 0.000 0.285 75 I C 0.058 176.035 176.117 -0.234 0.000 1.007 75 I CA -0.617 60.518 61.300 -0.275 0.000 1.142 75 I CB 1.253 39.050 38.000 -0.339 0.000 1.289 75 I HN 0.488 nan 8.210 nan 0.000 0.453 76 N N 2.979 121.534 118.700 -0.242 0.000 2.525 76 N HA 0.111 4.853 4.740 0.002 0.000 0.271 76 N C 0.150 175.550 175.510 -0.184 0.000 1.194 76 N CA 0.342 53.290 53.050 -0.170 0.000 0.964 76 N CB 0.622 39.028 38.487 -0.135 0.000 1.126 76 N HN 0.601 nan 8.380 nan 0.000 0.452 77 S N 0.115 115.743 115.700 -0.120 0.000 3.524 77 S HA -0.145 4.326 4.470 0.002 0.000 0.377 77 S C -0.116 174.420 174.600 -0.107 0.000 0.949 77 S CA -0.064 58.079 58.200 -0.095 0.000 1.264 77 S CB -1.523 61.629 63.200 -0.080 0.000 0.918 77 S HN 0.438 nan 8.310 nan 0.000 0.517 78 V N 1.622 121.472 119.914 -0.106 0.000 2.681 78 V HA -0.068 4.053 4.120 0.002 0.000 0.306 78 V C 1.060 177.137 176.094 -0.029 0.000 1.077 78 V CA 0.899 63.149 62.300 -0.085 0.000 1.224 78 V CB 0.220 32.008 31.823 -0.059 0.000 0.879 78 V HN 0.567 nan 8.190 nan 0.000 0.494 79 E N 2.275 122.476 120.200 0.002 0.000 2.249 79 E HA 0.318 4.670 4.350 0.002 0.000 0.263 79 E C 1.059 177.720 176.600 0.101 0.000 0.950 79 E CA 0.041 56.468 56.400 0.044 0.000 0.827 79 E CB 1.312 31.040 29.700 0.046 0.000 1.220 79 E HN 0.804 nan 8.360 nan 0.000 0.411 80 T N -1.463 113.157 114.554 0.109 0.000 2.803 80 T HA -0.254 4.097 4.350 0.002 0.000 0.269 80 T C 1.625 176.499 174.700 0.290 0.000 1.052 80 T CA 1.679 63.874 62.100 0.158 0.000 1.136 80 T CB -0.343 68.586 68.868 0.103 0.000 0.864 80 T HN 0.665 nan 8.240 nan 0.000 0.467 81 E N 2.052 122.395 120.200 0.238 0.000 2.273 81 E HA -0.208 4.143 4.350 0.002 0.000 0.198 81 E C 1.313 178.023 176.600 0.183 0.000 1.002 81 E CA 1.686 58.230 56.400 0.241 0.000 0.828 81 E CB -0.614 29.180 29.700 0.156 0.000 0.747 81 E HN 0.443 nan 8.360 nan 0.000 0.491 82 D N 0.590 121.125 120.400 0.226 0.000 2.363 82 D HA 0.002 4.644 4.640 0.002 0.000 0.226 82 D C 0.155 176.603 176.300 0.246 0.000 1.020 82 D CA 0.099 54.254 54.000 0.257 0.000 0.892 82 D CB -0.480 40.474 40.800 0.256 0.000 0.900 82 D HN 0.404 nan 8.370 nan 0.000 0.531 83 F N 0.969 121.014 119.950 0.157 0.000 2.607 83 F HA 0.402 4.930 4.527 0.002 0.000 0.374 83 F C 0.900 176.765 175.800 0.108 0.000 1.104 83 F CA -0.068 58.009 58.000 0.129 0.000 1.296 83 F CB 0.465 39.512 39.000 0.080 0.000 1.085 83 F HN 0.041 nan 8.300 nan 0.000 0.584 84 G N 3.889 112.730 108.800 0.069 0.000 2.340 84 G HA2 0.198 4.160 3.960 0.002 0.000 0.282 84 G HA3 0.198 4.160 3.960 0.002 0.000 0.282 84 G C -1.551 173.305 174.900 -0.072 0.000 1.312 84 G CA -0.998 44.032 45.100 -0.118 0.000 0.942 84 G HN 0.710 nan 8.290 nan 0.000 0.495 85 M N 0.058 119.505 119.600 -0.255 0.000 2.363 85 M HA 0.565 5.047 4.480 0.002 0.000 0.343 85 M C -1.274 174.644 176.300 -0.636 0.000 1.165 85 M CA -0.437 54.647 55.300 -0.361 0.000 1.046 85 M CB 1.200 33.551 32.600 -0.416 0.000 1.648 85 M HN 0.498 nan 8.290 nan 0.000 0.452 86 Y N 2.126 122.158 120.300 -0.447 0.000 2.341 86 Y HA 0.547 5.099 4.550 0.002 0.000 0.338 86 Y C -0.850 174.821 175.900 -0.381 0.000 0.965 86 Y CA -0.437 57.502 58.100 -0.268 0.000 1.108 86 Y CB 1.342 39.742 38.460 -0.100 0.000 1.180 86 Y HN 0.432 nan 8.280 nan 0.000 0.458 87 F N 2.270 122.335 119.950 0.192 0.000 2.520 87 F HA 0.590 5.118 4.527 0.002 0.000 0.322 87 F C 0.113 176.077 175.800 0.273 0.000 1.103 87 F CA -1.277 56.858 58.000 0.225 0.000 0.926 87 F CB 1.140 40.267 39.000 0.211 0.000 1.154 87 F HN 0.528 nan 8.300 nan 0.000 0.453 88 c N 1.631 120.466 118.600 0.390 0.000 2.351 88 c HA 0.811 5.382 4.570 0.002 0.000 0.359 88 c C -0.551 173.668 174.090 0.215 0.000 1.193 88 c CA -0.568 55.890 56.329 0.215 0.000 2.270 88 c CB 1.361 43.907 42.510 0.061 0.000 2.369 88 c HN 0.880 nan 8.230 nan 0.000 0.553 89 Q N 1.478 121.281 119.800 0.005 0.000 2.284 89 Q HA 0.406 4.747 4.340 0.002 0.000 0.269 89 Q C -1.559 174.249 176.000 -0.321 0.000 1.026 89 Q CA -0.031 55.636 55.803 -0.227 0.000 0.831 89 Q CB 2.207 30.774 28.738 -0.284 0.000 1.322 89 Q HN 0.982 nan 8.270 nan 0.000 0.419 90 Q N 0.833 120.427 119.800 -0.343 0.000 2.245 90 Q HA 0.503 4.845 4.340 0.002 0.000 0.256 90 Q C -0.227 175.532 176.000 -0.402 0.000 0.942 90 Q CA -0.259 55.322 55.803 -0.370 0.000 0.896 90 Q CB 1.807 30.393 28.738 -0.252 0.000 1.272 90 Q HN 0.527 nan 8.270 nan 0.000 0.442 91 S N 0.897 116.345 115.700 -0.420 0.000 2.650 91 S HA 0.123 4.594 4.470 0.002 0.000 0.240 91 S C 0.645 175.146 174.600 -0.164 0.000 1.007 91 S CA -0.026 57.826 58.200 -0.579 0.000 0.984 91 S CB -0.197 62.664 63.200 -0.564 0.000 0.910 91 S HN 0.708 nan 8.310 nan 0.000 0.509 92 N N 1.744 120.394 118.700 -0.083 0.000 2.188 92 N HA 0.066 4.808 4.740 0.002 0.000 0.184 92 N C 0.274 175.816 175.510 0.052 0.000 1.018 92 N CA 1.145 54.195 53.050 -0.000 0.000 0.858 92 N CB 0.219 38.701 38.487 -0.009 0.000 0.989 92 N HN 0.400 nan 8.380 nan 0.000 0.426 96 Y N 1.199 121.406 120.300 -0.155 0.000 2.805 96 Y HA 0.405 4.956 4.550 0.002 0.000 0.337 96 Y C 1.634 177.452 175.900 -0.137 0.000 1.252 96 Y CA 0.208 58.147 58.100 -0.268 0.000 1.515 96 Y CB -0.004 38.075 38.460 -0.636 0.000 1.305 96 Y HN 0.463 nan 8.280 nan 0.000 0.600 97 T N 0.226 114.773 114.554 -0.013 0.000 2.906 97 T HA 0.769 5.120 4.350 0.002 0.000 0.295 97 T C -1.011 173.609 174.700 -0.134 0.000 1.061 97 T CA -0.957 61.160 62.100 0.027 0.000 1.000 97 T CB 1.440 70.359 68.868 0.085 0.000 1.103 97 T HN 0.189 nan 8.240 nan 0.000 0.486 98 F N 0.484 120.496 119.950 0.103 0.000 2.458 98 F HA 0.675 5.204 4.527 0.002 0.000 0.330 98 F C 1.331 177.207 175.800 0.127 0.000 1.082 98 F CA -0.504 57.554 58.000 0.097 0.000 0.995 98 F CB 1.564 40.571 39.000 0.011 0.000 1.170 98 F HN 1.014 nan 8.300 nan 0.000 0.478 99 G N 0.342 109.352 108.800 0.350 0.000 2.667 99 G HA2 0.336 4.298 3.960 0.002 0.000 0.250 99 G HA3 0.336 4.298 3.960 0.002 0.000 0.250 99 G C 1.012 176.129 174.900 0.362 0.000 1.212 99 G CA -0.210 45.062 45.100 0.287 0.000 0.874 99 G HN 0.947 nan 8.290 nan 0.000 0.561 100 G N -1.217 107.738 108.800 0.258 0.000 2.679 100 G HA2 0.465 4.427 3.960 0.002 0.000 0.212 100 G HA3 0.465 4.427 3.960 0.002 0.000 0.212 100 G C 1.000 176.061 174.900 0.268 0.000 1.137 100 G CA 0.948 46.199 45.100 0.252 0.000 0.787 100 G HN 1.995 nan 8.290 nan 0.000 0.534 101 G N -1.878 107.030 108.800 0.180 0.000 2.719 101 G HA2 0.133 4.095 3.960 0.002 0.000 0.686 101 G HA3 0.133 4.095 3.960 0.002 0.000 0.686 101 G C -0.586 174.231 174.900 -0.138 0.000 1.201 101 G CA -0.366 44.595 45.100 -0.231 0.000 0.768 101 G HN 0.585 nan 8.290 nan 0.000 0.629 102 T N 2.105 116.554 114.554 -0.176 0.000 2.847 102 T HA 0.492 4.843 4.350 0.002 0.000 0.291 102 T C 0.263 174.951 174.700 -0.021 0.000 0.998 102 T CA -0.583 61.488 62.100 -0.048 0.000 0.967 102 T CB 1.498 70.365 68.868 -0.002 0.000 0.954 102 T HN 0.688 nan 8.240 nan 0.000 0.441 103 K N 3.441 123.840 120.400 -0.002 0.000 2.312 103 K HA 0.387 4.708 4.320 0.002 0.000 0.287 103 K C -0.764 175.890 176.600 0.091 0.000 1.062 103 K CA -0.703 55.612 56.287 0.046 0.000 0.934 103 K CB 0.455 32.980 32.500 0.041 0.000 1.027 103 K HN 0.330 nan 8.250 nan 0.000 0.478 104 L N 5.312 126.636 121.223 0.169 0.000 2.255 104 L HA 0.232 4.574 4.340 0.002 0.000 0.289 104 L C -0.868 176.106 176.870 0.175 0.000 1.046 104 L CA 0.256 55.185 54.840 0.147 0.000 0.816 104 L CB 0.950 43.113 42.059 0.173 0.000 1.197 104 L HN 0.611 nan 8.230 nan 0.000 0.427 105 E N 6.367 126.639 120.200 0.122 0.000 2.171 105 E HA 0.460 4.811 4.350 0.002 0.000 0.271 105 E C -0.944 175.713 176.600 0.095 0.000 0.916 105 E CA -0.553 55.921 56.400 0.123 0.000 0.774 105 E CB 2.838 32.588 29.700 0.083 0.000 1.128 105 E HN 0.567 nan 8.360 nan 0.000 0.403 106 I N 1.947 122.579 120.570 0.104 0.000 2.531 106 I HA 0.301 4.472 4.170 0.002 0.000 0.283 106 I C -1.072 175.070 176.117 0.041 0.000 1.083 106 I CA -0.001 61.344 61.300 0.075 0.000 1.071 106 I CB 1.592 39.654 38.000 0.103 0.000 1.210 106 I HN 0.516 nan 8.210 nan 0.000 0.450 124 I N -1.330 118.847 120.570 -0.654 0.000 2.566 124 I HA 0.603 4.774 4.170 0.002 0.000 0.303 124 I C -0.767 175.124 176.117 -0.377 0.000 0.983 124 I CA -0.460 60.542 61.300 -0.496 0.000 1.235 124 I CB 1.248 38.933 38.000 -0.524 0.000 1.386 124 I HN 0.017 nan 8.210 nan 0.000 0.494 125 Q N 5.387 125.085 119.800 -0.171 0.000 2.337 125 Q HA 0.583 4.925 4.340 0.002 0.000 0.266 125 Q C -1.387 174.596 176.000 -0.028 0.000 1.023 125 Q CA -0.837 54.925 55.803 -0.068 0.000 0.829 125 Q CB 2.722 31.440 28.738 -0.034 0.000 1.306 125 Q HN 0.571 nan 8.270 nan 0.000 0.449 126 L N 1.629 122.862 121.223 0.017 0.000 2.346 126 L HA 0.453 4.794 4.340 0.002 0.000 0.276 126 L C -0.326 176.554 176.870 0.016 0.000 1.006 126 L CA -0.153 54.706 54.840 0.032 0.000 0.817 126 L CB 1.900 44.010 42.059 0.085 0.000 1.272 126 L HN 0.566 nan 8.230 nan 0.000 0.421 127 Q N 1.561 121.352 119.800 -0.016 0.000 2.285 127 Q HA 0.481 4.822 4.340 0.002 0.000 0.269 127 Q C -1.286 174.675 176.000 -0.066 0.000 1.030 127 Q CA -0.791 54.995 55.803 -0.028 0.000 0.788 127 Q CB 2.116 30.840 28.738 -0.024 0.000 1.266 127 Q HN 0.556 nan 8.270 nan 0.000 0.438 128 E N 1.107 121.266 120.200 -0.069 0.000 2.331 128 E HA 0.396 4.747 4.350 0.002 0.000 0.272 128 E C -0.954 175.596 176.600 -0.083 0.000 1.036 128 E CA -0.136 56.206 56.400 -0.096 0.000 0.864 128 E CB 1.458 31.100 29.700 -0.096 0.000 1.035 128 E HN 0.522 nan 8.360 nan 0.000 0.408 129 S N 0.528 116.176 115.700 -0.087 0.000 2.564 129 S HA 0.936 5.408 4.470 0.002 0.000 0.274 129 S C -0.163 174.391 174.600 -0.076 0.000 1.124 129 S CA -0.427 57.732 58.200 -0.069 0.000 0.869 129 S CB 2.080 65.250 63.200 -0.050 0.000 1.105 129 S HN 0.778 nan 8.310 nan 0.000 0.472 130 G N 0.903 109.658 108.800 -0.075 0.000 2.316 130 G HA2 0.532 4.494 3.960 0.002 0.000 0.296 130 G HA3 0.532 4.494 3.960 0.002 0.000 0.296 130 G C -3.429 171.421 174.900 -0.083 0.000 1.399 130 G CA -0.767 44.281 45.100 -0.088 0.000 0.833 130 G HN 0.742 nan 8.290 nan 0.000 0.565 131 P HA 0.259 nan 4.420 nan 0.000 0.268 131 P C 0.791 178.047 177.300 -0.072 0.000 1.204 131 P CA -0.001 63.057 63.100 -0.070 0.000 0.768 131 P CB 1.509 33.167 31.700 -0.070 0.000 0.842 132 S N 0.976 116.646 115.700 -0.050 0.000 2.428 132 S HA -0.021 4.450 4.470 0.002 0.000 0.230 132 S C 0.765 175.347 174.600 -0.030 0.000 1.014 132 S CA 0.563 58.741 58.200 -0.037 0.000 0.957 132 S CB -0.344 62.841 63.200 -0.025 0.000 0.784 132 S HN 0.483 nan 8.310 nan 0.000 0.499 133 L N 1.597 122.800 121.223 -0.032 0.000 2.438 133 L HA 0.625 4.967 4.340 0.002 0.000 0.270 133 L C -1.030 175.822 176.870 -0.030 0.000 0.972 133 L CA -0.739 54.087 54.840 -0.023 0.000 0.831 133 L CB 1.956 44.006 42.059 -0.015 0.000 1.273 133 L HN -0.010 nan 8.230 nan 0.000 0.405 134 V N 1.238 121.136 119.914 -0.027 0.000 2.914 134 V HA 0.712 4.833 4.120 0.002 0.000 0.314 134 V C -0.510 175.573 176.094 -0.017 0.000 1.084 134 V CA -0.951 61.331 62.300 -0.031 0.000 0.963 134 V CB 1.877 33.671 31.823 -0.047 0.000 1.025 134 V HN 0.681 nan 8.190 nan 0.000 0.432 135 K N 1.848 122.237 120.400 -0.018 0.000 2.118 135 K HA 0.523 4.844 4.320 0.002 0.000 0.264 135 K C -2.683 173.912 176.600 -0.009 0.000 1.000 135 K CA -1.838 54.442 56.287 -0.011 0.000 0.929 135 K CB 1.235 33.727 32.500 -0.013 0.000 1.021 135 K HN 0.496 nan 8.250 nan 0.000 0.463 136 P HA 0.045 nan 4.420 nan 0.000 0.269 136 P C -0.147 177.150 177.300 -0.005 0.000 1.209 136 P CA 0.384 63.484 63.100 -0.001 0.000 0.776 136 P CB 0.568 32.269 31.700 0.002 0.000 0.876 137 S N -1.731 113.966 115.700 -0.005 0.000 2.691 137 S HA -0.217 4.254 4.470 0.002 0.000 0.262 137 S C 0.546 175.136 174.600 -0.015 0.000 1.284 137 S CA 1.469 59.664 58.200 -0.009 0.000 1.372 137 S CB -1.787 61.408 63.200 -0.008 0.000 1.693 137 S HN 0.853 nan 8.310 nan 0.000 0.647 138 Q N 0.839 120.627 119.800 -0.019 0.000 2.318 138 Q HA 0.567 4.908 4.340 0.002 0.000 0.222 138 Q C -0.419 175.560 176.000 -0.035 0.000 1.003 138 Q CA -0.239 55.548 55.803 -0.028 0.000 0.936 138 Q CB 0.497 29.217 28.738 -0.031 0.000 1.204 138 Q HN 0.189 nan 8.270 nan 0.000 0.524 139 T N 2.223 116.750 114.554 -0.044 0.000 2.749 139 T HA 0.275 4.626 4.350 0.002 0.000 0.295 139 T C -0.371 174.287 174.700 -0.071 0.000 0.936 139 T CA -0.599 61.468 62.100 -0.055 0.000 1.060 139 T CB 0.340 69.175 68.868 -0.055 0.000 0.904 139 T HN 0.441 nan 8.240 nan 0.000 0.500 140 L N 3.529 124.699 121.223 -0.089 0.000 2.290 140 L HA 0.436 4.777 4.340 0.002 0.000 0.284 140 L C -0.251 176.540 176.870 -0.131 0.000 1.078 140 L CA -0.124 54.637 54.840 -0.132 0.000 0.815 140 L CB 0.844 42.787 42.059 -0.195 0.000 1.162 140 L HN 0.588 nan 8.230 nan 0.000 0.435 141 S N 6.187 121.814 115.700 -0.122 0.000 2.519 141 S HA 0.660 5.132 4.470 0.002 0.000 0.309 141 S C -0.556 173.987 174.600 -0.095 0.000 1.100 141 S CA -0.527 57.616 58.200 -0.095 0.000 1.059 141 S CB 1.625 64.775 63.200 -0.082 0.000 1.008 141 S HN 0.477 nan 8.310 nan 0.000 0.478 142 L N 2.153 123.334 121.223 -0.071 0.000 2.354 142 L HA 0.691 5.032 4.340 0.002 0.000 0.264 142 L C -0.329 176.540 176.870 -0.001 0.000 1.008 142 L CA -0.689 54.106 54.840 -0.075 0.000 0.819 142 L CB 2.460 44.435 42.059 -0.140 0.000 1.339 142 L HN 0.472 nan 8.230 nan 0.000 0.420 143 T N 0.160 114.691 114.554 -0.040 0.000 2.861 143 T HA 0.281 4.633 4.350 0.002 0.000 0.287 143 T C -1.105 173.458 174.700 -0.229 0.000 1.003 143 T CA -0.356 61.698 62.100 -0.076 0.000 0.977 143 T CB 1.708 70.594 68.868 0.029 0.000 0.996 143 T HN 0.589 nan 8.240 nan 0.000 0.448 144 c N 3.428 121.758 118.600 -0.450 0.000 2.281 144 c HA 0.647 5.218 4.570 0.002 0.000 0.325 144 c C 0.480 174.384 174.090 -0.309 0.000 1.282 144 c CA -0.396 55.661 56.329 -0.454 0.000 1.640 144 c CB -0.729 41.265 42.510 -0.860 0.000 2.288 144 c HN 0.915 nan 8.230 nan 0.000 0.507 145 S N 4.140 119.746 115.700 -0.156 0.000 2.489 145 S HA 0.428 4.900 4.470 0.002 0.000 0.277 145 S C -0.315 174.264 174.600 -0.034 0.000 1.230 145 S CA -0.435 57.716 58.200 -0.082 0.000 1.053 145 S CB 1.049 64.217 63.200 -0.053 0.000 0.955 145 S HN 0.657 nan 8.310 nan 0.000 0.488 146 V N 4.409 124.324 119.914 0.002 0.000 2.328 146 V HA 0.367 4.488 4.120 0.002 0.000 0.278 146 V C 0.164 176.255 176.094 -0.006 0.000 1.021 146 V CA -0.549 61.767 62.300 0.027 0.000 0.838 146 V CB 1.190 33.065 31.823 0.086 0.000 0.999 146 V HN 0.871 nan 8.190 nan 0.000 0.447 147 T N 3.352 117.889 114.554 -0.027 0.000 2.824 147 T HA 0.650 5.002 4.350 0.002 0.000 0.280 147 T C 1.054 175.718 174.700 -0.061 0.000 0.995 147 T CA 0.529 62.608 62.100 -0.035 0.000 1.009 147 T CB 1.514 70.363 68.868 -0.032 0.000 0.955 147 T HN 1.170 nan 8.240 nan 0.000 0.452 148 G N 2.444 111.214 108.800 -0.050 0.000 2.279 148 G HA2 -0.147 3.815 3.960 0.002 0.000 0.223 148 G HA3 -0.147 3.815 3.960 0.002 0.000 0.223 148 G C -0.256 174.609 174.900 -0.059 0.000 1.015 148 G CA 0.112 45.174 45.100 -0.062 0.000 0.621 148 G HN 0.824 nan 8.290 nan 0.000 0.506 149 D N -0.756 119.610 120.400 -0.057 0.000 2.726 149 D HA 0.568 5.209 4.640 0.002 0.000 0.203 149 D C 0.528 176.816 176.300 -0.021 0.000 1.297 149 D CA 0.659 54.633 54.000 -0.043 0.000 0.863 149 D CB 1.139 41.899 40.800 -0.065 0.000 1.669 149 D HN 0.278 nan 8.370 nan 0.000 0.561 150 S N 3.184 118.881 115.700 -0.005 0.000 2.118 150 S HA 0.299 4.770 4.470 0.002 0.000 0.175 150 S C 0.594 175.204 174.600 0.017 0.000 1.365 150 S CA 0.582 58.788 58.200 0.010 0.000 1.837 150 S CB -0.354 62.854 63.200 0.014 0.000 0.537 150 S HN 0.688 nan 8.310 nan 0.000 0.374 151 I N 1.111 121.696 120.570 0.025 0.000 7.277 151 I HA -0.208 3.963 4.170 0.002 0.000 0.126 151 I C 1.167 177.314 176.117 0.050 0.000 1.720 151 I CA 0.509 61.834 61.300 0.042 0.000 2.268 151 I CB -2.406 35.622 38.000 0.046 0.000 3.404 151 I HN 0.687 nan 8.210 nan 0.000 0.234 152 T N 0.481 115.061 114.554 0.044 0.000 2.822 152 T HA -0.211 4.141 4.350 0.002 0.000 0.270 152 T C 1.573 176.309 174.700 0.060 0.000 1.064 152 T CA 2.301 64.427 62.100 0.043 0.000 1.131 152 T CB -0.023 68.870 68.868 0.041 0.000 0.858 152 T HN 0.665 nan 8.240 nan 0.000 0.483 153 S N 0.874 116.627 115.700 0.088 0.000 2.603 153 S HA 0.062 4.534 4.470 0.002 0.000 0.229 153 S C 0.635 175.374 174.600 0.232 0.000 0.972 153 S CA -0.048 58.238 58.200 0.144 0.000 0.935 153 S CB -0.437 62.852 63.200 0.147 0.000 0.769 153 S HN 0.659 nan 8.310 nan 0.000 0.536 154 D N -0.251 120.264 120.400 0.193 0.000 2.384 154 D HA 0.111 4.752 4.640 0.002 0.000 0.244 154 D C -0.141 176.392 176.300 0.388 0.000 1.251 154 D CA 0.049 54.211 54.000 0.269 0.000 0.961 154 D CB 0.366 41.241 40.800 0.124 0.000 1.116 154 D HN 0.017 nan 8.370 nan 0.000 0.484 160 R N 3.392 123.663 120.500 -0.382 0.000 2.854 160 R HA 0.817 5.158 4.340 0.002 0.000 0.271 160 R C -1.254 174.662 176.300 -0.640 0.000 0.996 160 R CA -1.081 54.641 56.100 -0.631 0.000 0.961 160 R CB 2.503 32.118 30.300 -1.140 0.000 1.182 160 R HN 0.530 nan 8.270 nan 0.000 0.479 161 K N 2.551 122.594 120.400 -0.595 0.000 2.483 161 K HA 0.283 4.605 4.320 0.002 0.000 0.256 161 K C -1.319 175.006 176.600 -0.457 0.000 0.961 161 K CA -0.621 55.386 56.287 -0.468 0.000 0.873 161 K CB 0.796 33.164 32.500 -0.220 0.000 1.107 161 K HN 0.381 nan 8.250 nan 0.000 0.432 162 F N 4.117 123.975 119.950 -0.153 0.000 2.406 162 F HA 0.218 4.748 4.527 0.004 0.000 0.327 162 F C -1.095 174.672 175.800 -0.055 0.000 1.153 162 F CA -1.935 56.010 58.000 -0.093 0.000 1.218 162 F CB 0.250 39.212 39.000 -0.064 0.000 1.215 162 F HN 0.555 nan 8.300 nan 0.000 0.570 163 P HA -0.150 nan 4.420 nan 0.000 0.218 163 P C 0.944 178.298 177.300 0.091 0.000 1.147 163 P CA 1.601 64.763 63.100 0.103 0.000 0.827 163 P CB 0.044 31.802 31.700 0.095 0.000 0.778 164 G N -0.945 107.918 108.800 0.106 0.000 3.782 164 G HA2 0.031 3.993 3.960 0.002 0.000 0.288 164 G HA3 0.031 3.993 3.960 0.002 0.000 0.288 164 G C 0.075 175.042 174.900 0.112 0.000 1.300 164 G CA -0.289 44.866 45.100 0.091 0.000 1.261 164 G HN 0.070 nan 8.290 nan 0.000 0.591 165 N N -0.387 118.381 118.700 0.113 0.000 2.714 165 N HA -0.175 4.567 4.740 0.002 0.000 0.250 165 N C 0.437 176.030 175.510 0.139 0.000 1.117 165 N CA 0.863 54.007 53.050 0.157 0.000 0.719 165 N CB -0.546 38.087 38.487 0.244 0.000 1.081 165 N HN 0.600 nan 8.380 nan 0.000 0.557 166 R N 0.894 121.453 120.500 0.099 0.000 2.207 166 R HA 0.406 4.748 4.340 0.002 0.000 0.334 166 R C -0.131 176.148 176.300 -0.036 0.000 1.013 166 R CA -0.358 55.808 56.100 0.110 0.000 0.858 166 R CB 0.493 30.921 30.300 0.214 0.000 1.094 166 R HN 0.104 nan 8.270 nan 0.000 0.457 167 L N 3.687 124.761 121.223 -0.248 0.000 2.292 167 L HA 0.348 4.690 4.340 0.002 0.000 0.284 167 L C 0.022 176.792 176.870 -0.167 0.000 1.065 167 L CA -0.093 54.419 54.840 -0.548 0.000 0.806 167 L CB 1.469 42.691 42.059 -1.395 0.000 1.175 167 L HN 0.637 nan 8.230 nan 0.000 0.431 168 E N 2.682 122.791 120.200 -0.153 0.000 2.218 168 E HA 0.193 4.545 4.350 0.002 0.000 0.263 168 E C -1.633 175.060 176.600 0.155 0.000 0.879 168 E CA -0.791 55.684 56.400 0.125 0.000 0.762 168 E CB 1.408 31.210 29.700 0.170 0.000 1.166 168 E HN 0.390 nan 8.360 nan 0.000 0.415 169 Y N 5.212 125.692 120.300 0.300 0.000 2.393 169 Y HA 0.098 4.650 4.550 0.002 0.000 0.338 169 Y C 0.959 176.972 175.900 0.187 0.000 1.029 169 Y CA 0.418 58.693 58.100 0.292 0.000 1.239 169 Y CB 0.716 39.380 38.460 0.340 0.000 1.170 169 Y HN 0.709 nan 8.280 nan 0.000 0.515 170 M N 3.184 122.933 119.600 0.249 0.000 2.299 170 M HA 0.253 4.734 4.480 0.002 0.000 0.264 170 M C 0.917 177.431 176.300 0.356 0.000 1.095 170 M CA 1.137 56.582 55.300 0.242 0.000 1.165 170 M CB 0.164 32.849 32.600 0.141 0.000 1.349 170 M HN 0.778 nan 8.290 nan 0.000 0.446 171 G N -0.550 108.523 108.800 0.455 0.000 2.316 171 G HA2 0.403 4.365 3.960 0.002 0.000 0.296 171 G HA3 0.403 4.365 3.960 0.002 0.000 0.296 171 G C -2.290 172.924 174.900 0.524 0.000 1.399 171 G CA -0.866 44.513 45.100 0.465 0.000 0.833 171 G HN 0.332 nan 8.290 nan 0.000 0.565 172 Y N -2.107 118.351 120.300 0.263 0.000 2.597 172 Y HA 0.813 5.365 4.550 0.002 0.000 0.340 172 Y C -1.314 174.630 175.900 0.073 0.000 1.097 172 Y CA -1.679 56.542 58.100 0.201 0.000 1.037 172 Y CB 1.795 40.401 38.460 0.244 0.000 1.305 172 Y HN 0.908 nan 8.280 nan 0.000 0.463 173 V N 3.529 123.536 119.914 0.154 0.000 2.459 173 V HA 0.737 4.859 4.120 0.002 0.000 0.295 173 V C -0.281 175.807 176.094 -0.010 0.000 1.029 173 V CA 0.149 62.433 62.300 -0.027 0.000 0.874 173 V CB 1.328 33.132 31.823 -0.032 0.000 0.985 173 V HN 1.174 nan 8.190 nan 0.000 0.438 174 S N 5.403 120.966 115.700 -0.227 0.000 2.748 174 S HA 0.378 4.849 4.470 0.002 0.000 0.299 174 S C 0.953 175.300 174.600 -0.422 0.000 1.119 174 S CA 0.104 57.896 58.200 -0.680 0.000 0.997 174 S CB 0.700 63.343 63.200 -0.928 0.000 1.223 174 S HN 1.011 nan 8.310 nan 0.000 0.541 175 Y N 0.409 120.489 120.300 -0.366 0.000 2.193 175 Y HA -0.079 4.473 4.550 0.003 0.000 0.285 175 Y C 2.194 178.071 175.900 -0.038 0.000 1.166 175 Y CA 1.475 59.553 58.100 -0.036 0.000 1.181 175 Y CB -1.067 37.470 38.460 0.129 0.000 0.976 175 Y HN 0.615 nan 8.280 nan 0.000 0.520 176 S N -0.551 114.831 115.700 -0.531 0.000 2.562 176 S HA 0.305 4.777 4.470 0.002 0.000 0.221 176 S C 1.781 176.274 174.600 -0.178 0.000 0.975 176 S CA 0.327 58.342 58.200 -0.308 0.000 0.918 176 S CB -0.413 62.495 63.200 -0.487 0.000 0.772 176 S HN 1.166 nan 8.310 nan 0.000 0.531 177 G N 1.450 110.138 108.800 -0.186 0.000 2.176 177 G HA2 -0.294 3.668 3.960 0.002 0.000 0.253 177 G HA3 -0.294 3.668 3.960 0.002 0.000 0.253 177 G C 0.205 174.984 174.900 -0.202 0.000 0.979 177 G CA 0.186 45.203 45.100 -0.140 0.000 0.641 177 G HN 1.433 nan 8.290 nan 0.000 0.530 178 S N 0.500 116.030 115.700 -0.284 0.000 2.562 178 S HA 0.573 5.044 4.470 0.002 0.000 0.281 178 S C 0.395 174.721 174.600 -0.456 0.000 1.333 178 S CA 0.890 58.868 58.200 -0.370 0.000 1.052 178 S CB 1.416 64.383 63.200 -0.388 0.000 0.884 178 S HN 1.576 nan 8.310 nan 0.000 0.506 179 T N 0.291 114.466 114.554 -0.632 0.000 2.912 179 T HA 0.630 4.982 4.350 0.002 0.000 0.288 179 T C -1.314 172.681 174.700 -1.175 0.000 1.030 179 T CA -0.698 60.926 62.100 -0.795 0.000 1.020 179 T CB 0.673 69.013 68.868 -0.880 0.000 1.056 179 T HN 0.643 nan 8.240 nan 0.000 0.480 180 Y N 0.534 120.252 120.300 -0.970 0.000 2.361 180 Y HA 0.581 5.133 4.550 0.002 0.000 0.337 180 Y C -1.114 174.487 175.900 -0.498 0.000 0.965 180 Y CA -1.030 56.611 58.100 -0.766 0.000 1.091 180 Y CB 1.696 39.638 38.460 -0.863 0.000 1.182 180 Y HN 0.623 nan 8.280 nan 0.000 0.450 181 Y N 1.268 121.544 120.300 -0.040 0.000 2.446 181 Y HA 0.271 4.823 4.550 0.002 0.000 0.345 181 Y C 0.131 176.057 175.900 0.043 0.000 0.984 181 Y CA -2.135 55.973 58.100 0.014 0.000 1.058 181 Y CB 1.237 39.693 38.460 -0.007 0.000 1.220 181 Y HN 0.542 nan 8.280 nan 0.000 0.455 182 N N 4.027 122.880 118.700 0.254 0.000 2.447 182 N HA 0.037 4.778 4.740 0.002 0.000 0.263 182 N C -1.920 173.678 175.510 0.147 0.000 1.226 182 N CA -1.064 52.094 53.050 0.179 0.000 0.906 182 N CB 1.252 39.856 38.487 0.194 0.000 1.060 182 N HN 0.338 nan 8.380 nan 0.000 0.468 183 P HA -0.132 nan 4.420 nan 0.000 0.219 183 P C 1.292 178.640 177.300 0.079 0.000 1.146 183 P CA 1.144 64.298 63.100 0.089 0.000 0.808 183 P CB 0.086 31.829 31.700 0.072 0.000 0.779 184 S N -0.684 115.070 115.700 0.090 0.000 2.440 184 S HA -0.142 4.329 4.470 0.002 0.000 0.238 184 S C 1.640 176.287 174.600 0.079 0.000 1.010 184 S CA 1.116 59.366 58.200 0.083 0.000 0.972 184 S CB -1.544 61.719 63.200 0.104 0.000 0.774 184 S HN 0.153 nan 8.310 nan 0.000 0.501 185 L N 0.376 121.649 121.223 0.083 0.000 2.591 185 L HA 0.222 4.564 4.340 0.002 0.000 0.228 185 L C 0.336 177.224 176.870 0.030 0.000 1.133 185 L CA -0.149 54.728 54.840 0.062 0.000 0.880 185 L CB -0.428 41.663 42.059 0.054 0.000 1.033 185 L HN 0.145 nan 8.230 nan 0.000 0.450 186 K N 0.053 120.475 120.400 0.037 0.000 3.156 186 K HA -0.233 4.089 4.320 0.002 0.000 0.266 186 K C 0.665 177.270 176.600 0.008 0.000 0.966 186 K CA 0.742 57.044 56.287 0.025 0.000 0.719 186 K CB -2.233 30.279 32.500 0.020 0.000 1.333 186 K HN 0.393 nan 8.250 nan 0.000 0.468 187 S N -1.954 113.749 115.700 0.005 0.000 3.358 187 S HA -0.254 4.217 4.470 0.002 0.000 0.309 187 S C 1.114 175.674 174.600 -0.068 0.000 1.247 187 S CA 1.702 59.888 58.200 -0.022 0.000 0.961 187 S CB -0.674 62.529 63.200 0.006 0.000 1.074 187 S HN 0.595 nan 8.310 nan 0.000 0.625 188 R N -0.012 120.446 120.500 -0.071 0.000 2.299 188 R HA 0.309 4.650 4.340 0.002 0.000 0.197 188 R C 0.997 177.220 176.300 -0.130 0.000 0.971 188 R CA 0.597 56.654 56.100 -0.073 0.000 1.030 188 R CB 0.185 30.465 30.300 -0.034 0.000 0.932 188 R HN 0.641 nan 8.270 nan 0.000 0.477 189 I N -0.125 120.298 120.570 -0.245 0.000 2.525 189 I HA 0.236 4.407 4.170 0.002 0.000 0.301 189 I C -0.904 174.858 176.117 -0.591 0.000 0.992 189 I CA -0.427 60.648 61.300 -0.375 0.000 1.162 189 I CB 1.856 39.611 38.000 -0.408 0.000 1.332 189 I HN -0.160 nan 8.210 nan 0.000 0.458 190 S N 7.212 122.697 115.700 -0.360 0.000 2.571 190 S HA 0.657 5.128 4.470 0.002 0.000 0.284 190 S C -1.035 173.579 174.600 0.024 0.000 1.128 190 S CA -0.620 57.462 58.200 -0.197 0.000 0.970 190 S CB 1.146 64.310 63.200 -0.059 0.000 1.039 190 S HN 0.511 nan 8.310 nan 0.000 0.485 191 I N 4.026 124.750 120.570 0.256 0.000 2.436 191 I HA 0.475 4.646 4.170 0.002 0.000 0.289 191 I C -0.217 176.058 176.117 0.264 0.000 1.010 191 I CA -0.447 61.038 61.300 0.309 0.000 1.098 191 I CB 2.325 40.559 38.000 0.390 0.000 1.266 191 I HN 0.729 nan 8.210 nan 0.000 0.434 192 T N 2.303 117.029 114.554 0.287 0.000 2.903 192 T HA 0.630 4.981 4.350 0.002 0.000 0.299 192 T C -0.464 174.407 174.700 0.286 0.000 1.093 192 T CA -1.128 61.125 62.100 0.256 0.000 1.002 192 T CB 1.937 70.962 68.868 0.260 0.000 1.127 192 T HN 0.439 nan 8.240 nan 0.000 0.488 193 R N 0.851 121.461 120.500 0.185 0.000 2.536 193 R HA 0.457 4.798 4.340 0.002 0.000 0.279 193 R C -0.539 175.867 176.300 0.176 0.000 1.001 193 R CA -0.895 55.286 56.100 0.135 0.000 1.027 193 R CB 0.858 31.195 30.300 0.062 0.000 1.096 193 R HN 0.679 nan 8.270 nan 0.000 0.502 194 D N 1.089 121.560 120.400 0.119 0.000 2.316 194 D HA 0.056 4.698 4.640 0.002 0.000 0.245 194 D C -0.509 175.850 176.300 0.099 0.000 1.171 194 D CA 0.164 54.269 54.000 0.175 0.000 0.856 194 D CB 1.177 42.072 40.800 0.160 0.000 1.090 194 D HN 0.396 nan 8.370 nan 0.000 0.476 195 T N 1.930 116.541 114.554 0.094 0.000 3.218 195 T HA 0.100 4.452 4.350 0.002 0.000 0.241 195 T C 1.083 175.817 174.700 0.057 0.000 0.929 195 T CA -0.224 61.915 62.100 0.065 0.000 0.979 195 T CB -0.060 68.842 68.868 0.056 0.000 1.129 195 T HN 0.416 nan 8.240 nan 0.000 0.559 196 S N -0.763 114.974 115.700 0.062 0.000 2.615 196 S HA 0.300 4.772 4.470 0.002 0.000 0.277 196 S C 0.821 175.448 174.600 0.046 0.000 1.068 196 S CA -0.535 57.694 58.200 0.049 0.000 1.315 196 S CB 0.233 63.460 63.200 0.045 0.000 1.193 196 S HN 0.148 nan 8.310 nan 0.000 0.656 197 K N 1.801 122.233 120.400 0.053 0.000 2.501 197 K HA 0.447 4.769 4.320 0.002 0.000 0.204 197 K C -0.244 176.370 176.600 0.024 0.000 1.067 197 K CA -0.030 56.284 56.287 0.044 0.000 1.060 197 K CB 0.009 32.550 32.500 0.069 0.000 0.873 197 K HN 0.195 nan 8.250 nan 0.000 0.540 198 N N 2.043 120.755 118.700 0.020 0.000 2.783 198 N HA -0.183 4.558 4.740 0.002 0.000 0.247 198 N C -1.455 174.052 175.510 -0.005 0.000 1.089 198 N CA 1.405 54.463 53.050 0.014 0.000 0.690 198 N CB -1.019 37.474 38.487 0.010 0.000 0.991 198 N HN 0.694 nan 8.380 nan 0.000 0.552 199 Q N -1.491 118.286 119.800 -0.039 0.000 2.578 199 Q HA 0.589 4.931 4.340 0.002 0.000 0.284 199 Q C -1.256 174.596 176.000 -0.246 0.000 0.960 199 Q CA -1.056 54.655 55.803 -0.153 0.000 0.809 199 Q CB 1.677 30.277 28.738 -0.230 0.000 1.462 199 Q HN 0.179 nan 8.270 nan 0.000 0.392 200 Y N -1.413 118.581 120.300 -0.510 0.000 2.644 200 Y HA 0.813 5.364 4.550 0.002 0.000 0.338 200 Y C -1.944 173.608 175.900 -0.580 0.000 1.119 200 Y CA -1.249 56.492 58.100 -0.598 0.000 1.060 200 Y CB 1.287 39.636 38.460 -0.186 0.000 1.294 200 Y HN 0.642 nan 8.280 nan 0.000 0.472 201 Y N 1.165 121.544 120.300 0.132 0.000 2.545 201 Y HA 0.692 5.243 4.550 0.002 0.000 0.348 201 Y C -1.236 174.705 175.900 0.069 0.000 1.002 201 Y CA -1.280 56.831 58.100 0.017 0.000 1.039 201 Y CB 2.178 40.655 38.460 0.029 0.000 1.271 201 Y HN 0.741 nan 8.280 nan 0.000 0.467 202 L N 2.647 123.969 121.223 0.165 0.000 2.362 202 L HA 0.653 4.994 4.340 0.002 0.000 0.275 202 L C -1.534 175.355 176.870 0.031 0.000 0.998 202 L CA -0.378 54.522 54.840 0.100 0.000 0.820 202 L CB 1.409 43.503 42.059 0.059 0.000 1.270 202 L HN 0.574 nan 8.230 nan 0.000 0.415 203 D N 4.719 125.119 120.400 -0.000 0.000 2.362 203 D HA 0.515 5.156 4.640 0.002 0.000 0.247 203 D C -1.332 174.926 176.300 -0.071 0.000 1.050 203 D CA -0.052 53.918 54.000 -0.049 0.000 0.839 203 D CB 2.687 43.455 40.800 -0.053 0.000 1.283 203 D HN 0.392 nan 8.370 nan 0.000 0.477 204 L N 2.841 124.019 121.223 -0.075 0.000 2.406 204 L HA 0.347 4.689 4.340 0.002 0.000 0.270 204 L C -0.955 175.883 176.870 -0.053 0.000 0.982 204 L CA -0.504 54.300 54.840 -0.060 0.000 0.843 204 L CB 1.041 43.081 42.059 -0.032 0.000 1.225 204 L HN 0.130 nan 8.230 nan 0.000 0.412 205 N N 2.340 121.011 118.700 -0.049 0.000 2.513 205 N HA 0.283 5.025 4.740 0.002 0.000 0.274 205 N C 0.082 175.578 175.510 -0.023 0.000 1.189 205 N CA -0.013 53.014 53.050 -0.039 0.000 0.975 205 N CB 1.309 39.772 38.487 -0.041 0.000 1.157 205 N HN 0.618 nan 8.380 nan 0.000 0.465 206 S N -1.061 114.627 115.700 -0.020 0.000 3.628 206 S HA -0.127 4.344 4.470 0.002 0.000 0.373 206 S C 0.421 175.021 174.600 0.001 0.000 0.968 206 S CA 0.343 58.537 58.200 -0.010 0.000 1.215 206 S CB -1.798 61.397 63.200 -0.008 0.000 0.912 206 S HN 0.539 nan 8.310 nan 0.000 0.495 207 V N 0.121 120.036 119.914 0.000 0.000 2.763 207 V HA 0.681 4.803 4.120 0.002 0.000 0.306 207 V C 0.818 176.925 176.094 0.022 0.000 1.059 207 V CA 0.361 62.672 62.300 0.018 0.000 1.138 207 V CB 1.190 33.020 31.823 0.012 0.000 0.940 207 V HN 0.732 nan 8.190 nan 0.000 0.489 208 T N 0.216 114.793 114.554 0.038 0.000 2.905 208 T HA 0.448 4.800 4.350 0.002 0.000 0.283 208 T C 1.230 175.958 174.700 0.048 0.000 1.031 208 T CA 0.098 62.217 62.100 0.032 0.000 1.002 208 T CB 1.200 70.082 68.868 0.024 0.000 1.200 208 T HN 1.176 nan 8.240 nan 0.000 0.560 209 T N -1.288 113.289 114.554 0.038 0.000 2.897 209 T HA -0.093 4.258 4.350 0.002 0.000 0.271 209 T C 1.296 176.033 174.700 0.062 0.000 1.084 209 T CA 1.030 63.158 62.100 0.046 0.000 1.123 209 T CB -0.574 68.311 68.868 0.029 0.000 0.865 209 T HN 0.652 nan 8.240 nan 0.000 0.496 210 E N 1.463 121.689 120.200 0.045 0.000 2.472 210 E HA -0.050 4.302 4.350 0.002 0.000 0.200 210 E C 0.963 177.656 176.600 0.155 0.000 1.046 210 E CA 0.566 56.981 56.400 0.026 0.000 0.871 210 E CB -0.157 29.521 29.700 -0.036 0.000 0.806 210 E HN 0.687 nan 8.360 nan 0.000 0.533 211 D N 0.377 120.898 120.400 0.202 0.000 2.369 211 D HA 0.005 4.647 4.640 0.002 0.000 0.211 211 D C -0.031 176.462 176.300 0.322 0.000 1.077 211 D CA 0.168 54.355 54.000 0.312 0.000 0.842 211 D CB 0.362 41.298 40.800 0.227 0.000 0.947 211 D HN -0.077 nan 8.370 nan 0.000 0.509 212 T N 1.702 116.403 114.554 0.244 0.000 2.793 212 T HA 0.396 4.748 4.350 0.002 0.000 0.289 212 T C 0.189 175.009 174.700 0.201 0.000 0.956 212 T CA 0.129 62.349 62.100 0.200 0.000 1.177 212 T CB 0.675 69.623 68.868 0.133 0.000 0.897 212 T HN 0.134 nan 8.240 nan 0.000 0.533 213 A N 3.383 126.273 122.820 0.117 0.000 2.566 213 A HA 0.656 4.977 4.320 0.002 0.000 0.290 213 A C -0.318 177.167 177.584 -0.165 0.000 1.071 213 A CA -1.003 50.930 52.037 -0.173 0.000 0.658 213 A CB 1.005 19.575 19.000 -0.718 0.000 1.285 213 A HN 0.519 nan 8.150 nan 0.000 0.427 214 T N 1.619 115.982 114.554 -0.319 0.000 2.743 214 T HA 0.521 4.873 4.350 0.002 0.000 0.293 214 T C -1.173 173.185 174.700 -0.570 0.000 0.945 214 T CA 0.649 62.541 62.100 -0.347 0.000 1.030 214 T CB -0.296 68.357 68.868 -0.359 0.000 0.912 214 T HN 0.315 nan 8.240 nan 0.000 0.483 215 Y N 2.581 122.613 120.300 -0.446 0.000 2.326 215 Y HA 0.444 4.995 4.550 0.002 0.000 0.337 215 Y C -0.266 175.347 175.900 -0.478 0.000 1.023 215 Y CA -0.906 56.983 58.100 -0.351 0.000 1.143 215 Y CB 0.735 39.063 38.460 -0.221 0.000 1.183 215 Y HN 0.578 nan 8.280 nan 0.000 0.485 216 Y N 1.956 122.199 120.300 -0.096 0.000 2.393 216 Y HA 0.500 5.051 4.550 0.002 0.000 0.341 216 Y C 0.151 176.015 175.900 -0.060 0.000 0.988 216 Y CA -1.368 56.672 58.100 -0.100 0.000 1.078 216 Y CB 1.210 39.560 38.460 -0.183 0.000 1.203 216 Y HN 0.690 nan 8.280 nan 0.000 0.453 217 c N 0.999 119.667 118.600 0.114 0.000 2.364 217 c HA 1.011 5.583 4.570 0.002 0.000 0.356 217 c C 0.065 174.255 174.090 0.165 0.000 1.201 217 c CA -0.659 55.746 56.329 0.126 0.000 2.227 217 c CB 0.101 42.611 42.510 0.001 0.000 2.387 217 c HN 1.027 nan 8.230 nan 0.000 0.546 218 A N 2.466 125.412 122.820 0.210 0.000 2.604 218 A HA 0.713 5.035 4.320 0.002 0.000 0.295 218 A C -0.434 177.276 177.584 0.209 0.000 1.067 218 A CA -0.672 51.465 52.037 0.168 0.000 0.683 218 A CB 0.692 19.727 19.000 0.059 0.000 1.281 218 A HN 1.145 nan 8.150 nan 0.000 0.407 222 G N 1.123 109.899 108.800 -0.041 0.000 2.176 222 G HA2 -0.286 3.676 3.960 0.002 0.000 0.253 222 G HA3 -0.286 3.676 3.960 0.002 0.000 0.253 222 G C 0.688 175.560 174.900 -0.046 0.000 0.979 222 G CA 0.791 45.904 45.100 0.022 0.000 0.641 222 G HN 0.258 nan 8.290 nan 0.000 0.530 223 D N -0.668 119.606 120.400 -0.209 0.000 2.137 223 D HA 0.158 4.799 4.640 0.002 0.000 0.202 223 D C 0.989 176.967 176.300 -0.536 0.000 0.970 223 D CA 1.149 54.856 54.000 -0.489 0.000 0.837 223 D CB 0.035 40.294 40.800 -0.903 0.000 0.981 223 D HN 0.521 nan 8.370 nan 0.000 0.475 227 Q N -0.646 119.211 119.800 0.095 0.000 2.378 227 Q HA 0.423 4.765 4.340 0.002 0.000 0.205 227 Q C 1.098 177.133 176.000 0.058 0.000 0.954 227 Q CA 0.895 56.758 55.803 0.099 0.000 0.901 227 Q CB 0.260 29.029 28.738 0.051 0.000 0.981 227 Q HN 2.347 nan 8.270 nan 0.000 0.483 228 G N 0.123 108.856 108.800 -0.112 0.000 2.767 228 G HA2 -0.171 3.790 3.960 0.002 0.000 0.686 228 G HA3 -0.171 3.790 3.960 0.002 0.000 0.686 228 G C -0.844 173.838 174.900 -0.363 0.000 1.213 228 G CA -0.140 44.569 45.100 -0.652 0.000 0.803 228 G HN 0.243 nan 8.290 nan 0.000 0.603 229 T N 1.255 115.607 114.554 -0.336 0.000 2.879 229 T HA 0.546 4.897 4.350 0.002 0.000 0.290 229 T C -0.078 174.559 174.700 -0.106 0.000 0.993 229 T CA -0.446 61.558 62.100 -0.160 0.000 0.975 229 T CB 1.091 69.894 68.868 -0.109 0.000 0.981 229 T HN 1.536 nan 8.240 nan 0.000 0.439 230 L N 6.844 128.029 121.223 -0.063 0.000 2.360 230 L HA 0.616 4.958 4.340 0.002 0.000 0.276 230 L C -0.915 175.963 176.870 0.014 0.000 1.121 230 L CA 0.266 55.099 54.840 -0.012 0.000 0.845 230 L CB 0.532 42.593 42.059 0.004 0.000 1.143 230 L HN 0.435 nan 8.230 nan 0.000 0.452 231 V N 4.552 124.512 119.914 0.077 0.000 2.448 231 V HA 0.492 4.614 4.120 0.002 0.000 0.295 231 V C 0.026 176.161 176.094 0.068 0.000 1.025 231 V CA -0.515 61.805 62.300 0.033 0.000 0.859 231 V CB 1.748 33.527 31.823 -0.074 0.000 0.988 231 V HN 0.858 nan 8.190 nan 0.000 0.431 232 T N 4.266 118.838 114.554 0.031 0.000 2.779 232 T HA 0.482 4.834 4.350 0.002 0.000 0.280 232 T C -0.240 174.476 174.700 0.027 0.000 0.987 232 T CA -0.394 61.730 62.100 0.040 0.000 0.966 232 T CB 1.541 70.426 68.868 0.029 0.000 0.933 232 T HN 0.346 nan 8.240 nan 0.000 0.442 233 V N 3.384 123.322 119.914 0.041 0.000 2.385 233 V HA 0.602 4.724 4.120 0.002 0.000 0.269 233 V C 0.330 176.438 176.094 0.024 0.000 1.043 233 V CA -0.373 61.944 62.300 0.028 0.000 0.906 233 V CB 0.950 32.797 31.823 0.040 0.000 0.995 233 V HN 0.905 nan 8.190 nan 0.000 0.467 234 S N 3.450 119.157 115.700 0.013 0.000 2.547 234 S HA 0.631 5.102 4.470 0.002 0.000 0.281 234 S C 0.729 175.332 174.600 0.005 0.000 1.118 234 S CA 0.002 58.209 58.200 0.011 0.000 0.947 234 S CB 1.869 65.075 63.200 0.010 0.000 1.053 234 S HN 1.052 nan 8.310 nan 0.000 0.482 235 A N 2.626 125.449 122.820 0.005 0.000 2.208 235 A HA 0.506 4.827 4.320 0.002 0.000 0.202 235 A C 0.843 178.426 177.584 -0.001 0.000 1.327 235 A CA 1.107 53.145 52.037 0.002 0.000 0.930 235 A CB -1.292 17.709 19.000 0.002 0.000 0.757 235 A HN 1.365 nan 8.150 nan 0.000 0.507 236 A N 0.000 122.819 122.820 -0.002 0.000 2.254 236 A HA 0.000 4.321 4.320 0.002 0.000 0.244 236 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 236 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 236 A HN 0.000 nan 8.150 nan 0.000 0.486