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 1v55_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.499 177.584 -0.141 0.000 1.274 2 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 2 A CB 0.000 18.869 19.000 -0.218 0.000 0.831 3 Y N -0.734 119.550 120.300 -0.027 0.000 2.587 3 Y HA 0.842 5.392 4.550 0.000 0.000 0.337 3 Y C -2.715 173.170 175.900 -0.025 0.000 1.065 3 Y CA -3.386 54.697 58.100 -0.030 0.000 1.126 3 Y CB -0.251 38.197 38.460 -0.020 0.000 1.279 3 Y HN 0.421 nan 8.280 nan 0.000 0.489 4 P HA 0.097 nan 4.420 nan 0.000 0.264 4 P C -0.451 176.918 177.300 0.115 0.000 1.183 4 P CA 0.572 63.723 63.100 0.085 0.000 0.763 4 P CB 0.207 31.950 31.700 0.072 0.000 0.807 5 M N -1.197 118.425 119.600 0.037 0.000 2.751 5 M HA -0.264 4.216 4.480 0.000 0.000 0.199 5 M C 0.196 176.519 176.300 0.037 0.000 0.550 5 M CA 0.770 56.092 55.300 0.036 0.000 0.640 5 M CB -1.518 31.117 32.600 0.059 0.000 2.351 5 M HN 0.510 nan 8.290 nan 0.000 0.613 6 Q N 0.891 120.645 119.800 -0.076 0.000 2.332 6 Q HA 0.281 4.621 4.340 0.000 0.000 0.263 6 Q C 0.728 176.662 176.000 -0.110 0.000 0.979 6 Q CA -0.073 55.616 55.803 -0.190 0.000 0.885 6 Q CB 0.797 29.122 28.738 -0.688 0.000 1.218 6 Q HN 0.611 nan 8.270 nan 0.000 0.405 7 L N 2.611 123.810 121.223 -0.041 0.000 2.286 7 L HA 0.312 4.652 4.340 0.000 0.000 0.203 7 L C 1.148 177.968 176.870 -0.084 0.000 1.068 7 L CA 0.540 55.359 54.840 -0.035 0.000 0.811 7 L CB -0.064 42.009 42.059 0.024 0.000 0.989 7 L HN 0.747 nan 8.230 nan 0.000 0.467 8 G N -1.110 107.650 108.800 -0.067 0.000 2.990 8 G HA2 0.383 4.343 3.960 0.000 0.000 0.208 8 G HA3 0.383 4.343 3.960 0.000 0.000 0.208 8 G C -0.817 173.981 174.900 -0.171 0.000 1.334 8 G CA -0.648 44.373 45.100 -0.132 0.000 1.024 8 G HN -0.158 nan 8.290 nan 0.000 0.574 9 F N 0.661 120.568 119.950 -0.072 0.000 2.496 9 F HA 0.190 4.717 4.527 0.000 0.000 0.344 9 F C 1.430 177.205 175.800 -0.042 0.000 1.155 9 F CA -0.031 57.917 58.000 -0.087 0.000 1.302 9 F CB 0.704 39.646 39.000 -0.096 0.000 1.159 9 F HN 0.224 nan 8.300 nan 0.000 0.595 10 Q N 1.361 121.276 119.800 0.192 0.000 2.392 10 Q HA 0.009 4.349 4.340 0.000 0.000 0.262 10 Q C -0.781 175.309 176.000 0.150 0.000 1.003 10 Q CA -0.510 55.373 55.803 0.133 0.000 0.888 10 Q CB 0.406 29.204 28.738 0.101 0.000 1.260 10 Q HN 0.440 nan 8.270 nan 0.000 0.435 11 D N 0.926 121.429 120.400 0.171 0.000 2.472 11 D HA 0.096 4.736 4.640 0.000 0.000 0.237 11 D C -0.542 175.797 176.300 0.064 0.000 1.141 11 D CA 0.264 54.335 54.000 0.119 0.000 0.875 11 D CB 0.537 41.413 40.800 0.126 0.000 1.192 11 D HN 0.556 nan 8.370 nan 0.000 0.450 12 A N 2.320 125.147 122.820 0.011 0.000 2.524 12 A HA 0.212 4.532 4.320 0.000 0.000 0.250 12 A C 1.161 178.720 177.584 -0.040 0.000 1.078 12 A CA 0.079 52.092 52.037 -0.040 0.000 0.761 12 A CB 0.228 19.189 19.000 -0.065 0.000 1.012 12 A HN 0.571 nan 8.150 nan 0.000 0.500 13 T N 1.160 115.652 114.554 -0.104 0.000 3.015 13 T HA 0.136 4.486 4.350 0.000 0.000 0.250 13 T C 0.941 175.524 174.700 -0.194 0.000 1.057 13 T CA 0.975 62.955 62.100 -0.201 0.000 1.066 13 T CB -0.094 68.490 68.868 -0.474 0.000 0.959 13 T HN 0.946 nan 8.240 nan 0.000 0.488 14 S N 0.522 116.132 115.700 -0.150 0.000 2.638 14 S HA 0.513 4.983 4.470 0.000 0.000 0.302 14 S C -2.569 171.987 174.600 -0.074 0.000 1.096 14 S CA -1.519 56.612 58.200 -0.115 0.000 0.953 14 S CB 2.070 65.198 63.200 -0.120 0.000 1.107 14 S HN -0.223 nan 8.310 nan 0.000 0.503 15 P HA 0.010 nan 4.420 nan 0.000 0.218 15 P C 1.353 178.639 177.300 -0.024 0.000 1.149 15 P CA 0.492 63.578 63.100 -0.024 0.000 0.817 15 P CB 0.040 31.729 31.700 -0.019 0.000 0.785 16 I N -1.295 119.248 120.570 -0.045 0.000 2.252 16 I HA -0.170 4.000 4.170 0.000 0.000 0.245 16 I C 2.063 178.136 176.117 -0.074 0.000 1.102 16 I CA 1.641 62.911 61.300 -0.051 0.000 1.385 16 I CB -1.060 36.905 38.000 -0.059 0.000 1.064 16 I HN 0.034 nan 8.210 nan 0.000 0.414 17 M N 0.980 120.520 119.600 -0.100 0.000 2.213 17 M HA -0.190 4.290 4.480 0.000 0.000 0.263 17 M C 1.983 178.193 176.300 -0.150 0.000 1.062 17 M CA 1.672 56.882 55.300 -0.150 0.000 1.105 17 M CB -0.547 31.962 32.600 -0.152 0.000 1.385 17 M HN 0.186 nan 8.290 nan 0.000 0.417 18 E N -0.784 119.364 120.200 -0.088 0.000 2.072 18 E HA -0.232 4.118 4.350 0.000 0.000 0.191 18 E C 1.954 178.531 176.600 -0.038 0.000 0.985 18 E CA 1.320 57.674 56.400 -0.078 0.000 0.801 18 E CB -0.215 29.506 29.700 0.034 0.000 0.750 18 E HN 0.469 nan 8.360 nan 0.000 0.452 19 E N 1.081 121.313 120.200 0.053 0.000 2.085 19 E HA -0.159 4.191 4.350 0.000 0.000 0.194 19 E C 1.930 178.590 176.600 0.100 0.000 0.994 19 E CA 0.963 57.434 56.400 0.118 0.000 0.801 19 E CB -0.139 29.586 29.700 0.042 0.000 0.743 19 E HN 0.205 nan 8.360 nan 0.000 0.453 20 L N -0.276 120.945 121.223 -0.004 0.000 2.141 20 L HA -0.127 4.213 4.340 0.000 0.000 0.209 20 L C 2.366 179.222 176.870 -0.022 0.000 1.094 20 L CA 0.631 55.472 54.840 0.001 0.000 0.763 20 L CB -0.368 41.580 42.059 -0.186 0.000 0.908 20 L HN 0.207 nan 8.230 nan 0.000 0.437 21 L N -1.113 120.017 121.223 -0.155 0.000 2.017 21 L HA -0.222 4.118 4.340 0.000 0.000 0.208 21 L C 2.784 179.641 176.870 -0.022 0.000 1.073 21 L CA 1.071 55.837 54.840 -0.123 0.000 0.745 21 L CB -0.894 41.013 42.059 -0.254 0.000 0.894 21 L HN 0.364 nan 8.230 nan 0.000 0.432 22 H N -1.036 118.111 119.070 0.128 0.000 2.389 22 H HA -0.187 4.369 4.556 0.000 0.000 0.299 22 H C 2.100 177.542 175.328 0.189 0.000 1.081 22 H CA 1.679 57.807 56.048 0.134 0.000 1.345 22 H CB -0.427 29.392 29.762 0.095 0.000 1.393 22 H HN 0.338 nan 8.280 nan 0.000 0.520 23 F N 1.146 121.200 119.950 0.174 0.000 2.186 23 F HA -0.189 4.338 4.527 0.000 0.000 0.299 23 F C 2.910 178.838 175.800 0.213 0.000 1.090 23 F CA 1.270 59.369 58.000 0.164 0.000 1.307 23 F CB -0.125 38.939 39.000 0.108 0.000 1.019 23 F HN 0.193 nan 8.300 nan 0.000 0.489 24 H N -0.145 118.883 119.070 -0.071 0.000 2.389 24 H HA -0.152 4.404 4.556 0.000 0.000 0.299 24 H C 1.479 176.759 175.328 -0.080 0.000 1.081 24 H CA 1.785 57.767 56.048 -0.110 0.000 1.345 24 H CB -0.191 29.686 29.762 0.191 0.000 1.393 24 H HN 0.256 nan 8.280 nan 0.000 0.520 25 D N -0.209 120.157 120.400 -0.056 0.000 2.104 25 D HA -0.172 4.468 4.640 0.000 0.000 0.194 25 D C 2.154 178.403 176.300 -0.085 0.000 0.994 25 D CA 1.513 55.471 54.000 -0.069 0.000 0.830 25 D CB -0.618 40.239 40.800 0.095 0.000 0.959 25 D HN 0.571 nan 8.370 nan 0.000 0.452 26 H N 0.239 119.239 119.070 -0.117 0.000 2.319 26 H HA -0.082 4.474 4.556 0.000 0.000 0.299 26 H C 1.776 176.983 175.328 -0.201 0.000 1.092 26 H CA 2.579 58.567 56.048 -0.100 0.000 1.302 26 H CB -0.277 29.480 29.762 -0.008 0.000 1.373 26 H HN -0.022 nan 8.280 nan 0.000 0.497 27 T N 0.969 115.260 114.554 -0.438 0.000 2.777 27 T HA -0.113 4.237 4.350 0.000 0.000 0.266 27 T C 2.008 176.437 174.700 -0.451 0.000 1.040 27 T CA 1.119 62.917 62.100 -0.504 0.000 1.141 27 T CB -0.436 68.090 68.868 -0.569 0.000 0.868 27 T HN 0.192 nan 8.240 nan 0.000 0.444 28 L N 1.045 121.938 121.223 -0.550 0.000 2.131 28 L HA 0.082 4.422 4.340 0.000 0.000 0.210 28 L C 2.309 178.870 176.870 -0.514 0.000 1.092 28 L CA 1.556 56.004 54.840 -0.653 0.000 0.759 28 L CB -0.706 40.852 42.059 -0.834 0.000 0.903 28 L HN 0.257 nan 8.230 nan 0.000 0.435 29 M N -1.194 118.248 119.600 -0.263 0.000 2.080 29 M HA -0.257 4.223 4.480 0.000 0.000 0.260 29 M C 2.203 178.465 176.300 -0.064 0.000 1.068 29 M CA 2.056 57.327 55.300 -0.048 0.000 1.109 29 M CB -0.177 32.399 32.600 -0.039 0.000 1.342 29 M HN 0.313 nan 8.290 nan 0.000 0.405 30 I N -0.607 119.855 120.570 -0.180 0.000 2.226 30 I HA -0.272 3.898 4.170 0.000 0.000 0.245 30 I C 2.229 178.275 176.117 -0.118 0.000 1.100 30 I CA 0.980 62.190 61.300 -0.150 0.000 1.374 30 I CB -0.461 37.406 38.000 -0.223 0.000 1.057 30 I HN 0.139 nan 8.210 nan 0.000 0.413 31 V N 0.577 120.372 119.914 -0.197 0.000 2.343 31 V HA -0.285 3.835 4.120 0.000 0.000 0.247 31 V C 2.236 178.281 176.094 -0.081 0.000 1.051 31 V CA 1.984 64.172 62.300 -0.187 0.000 1.036 31 V CB -0.633 31.005 31.823 -0.308 0.000 0.654 31 V HN 0.299 nan 8.190 nan 0.000 0.451 32 F N -1.231 118.671 119.950 -0.079 0.000 2.084 32 F HA -0.185 4.342 4.527 0.000 0.000 0.296 32 F C 2.297 178.068 175.800 -0.047 0.000 1.111 32 F CA 0.821 58.785 58.000 -0.059 0.000 1.224 32 F CB -0.246 38.716 39.000 -0.062 0.000 0.991 32 F HN 0.122 nan 8.300 nan 0.000 0.471 33 L N 0.601 121.921 121.223 0.162 0.000 1.971 33 L HA -0.264 4.076 4.340 0.000 0.000 0.215 33 L C 2.238 179.138 176.870 0.050 0.000 1.072 33 L CA 1.836 56.719 54.840 0.072 0.000 0.758 33 L CB -1.165 40.914 42.059 0.033 0.000 0.889 33 L HN 0.126 nan 8.230 nan 0.000 0.433 34 I N -0.849 119.738 120.570 0.030 0.000 2.226 34 I HA -0.313 3.857 4.170 0.000 0.000 0.245 34 I C 2.510 178.643 176.117 0.027 0.000 1.100 34 I CA 1.473 62.783 61.300 0.017 0.000 1.374 34 I CB -0.406 37.589 38.000 -0.008 0.000 1.057 34 I HN 0.349 nan 8.210 nan 0.000 0.413 35 S N 0.239 115.964 115.700 0.041 0.000 2.383 35 S HA -0.153 4.317 4.470 0.000 0.000 0.227 35 S C 2.115 176.751 174.600 0.060 0.000 1.026 35 S CA 1.075 59.302 58.200 0.046 0.000 0.981 35 S CB -0.709 62.526 63.200 0.059 0.000 0.818 35 S HN 0.557 nan 8.310 nan 0.000 0.472 36 S N 2.157 117.902 115.700 0.075 0.000 2.387 36 S HA 0.051 4.521 4.470 0.000 0.000 0.226 36 S C 1.837 176.495 174.600 0.095 0.000 1.026 36 S CA 0.767 59.008 58.200 0.068 0.000 0.972 36 S CB -0.823 62.400 63.200 0.037 0.000 0.814 36 S HN 0.386 nan 8.310 nan 0.000 0.477 37 L N 1.913 123.186 121.223 0.083 0.000 2.046 37 L HA 0.035 4.375 4.340 0.000 0.000 0.208 37 L C 2.477 179.421 176.870 0.124 0.000 1.077 37 L CA 1.476 56.388 54.840 0.118 0.000 0.747 37 L CB -0.673 41.431 42.059 0.075 0.000 0.896 37 L HN 0.226 nan 8.230 nan 0.000 0.432 38 V N -0.485 119.465 119.914 0.059 0.000 2.343 38 V HA -0.266 3.854 4.120 0.000 0.000 0.247 38 V C 2.466 178.571 176.094 0.019 0.000 1.051 38 V CA 1.757 64.067 62.300 0.018 0.000 1.036 38 V CB -0.639 31.178 31.823 -0.011 0.000 0.654 38 V HN 0.527 nan 8.190 nan 0.000 0.451 39 L N -0.646 120.604 121.223 0.045 0.000 2.046 39 L HA -0.178 4.162 4.340 0.000 0.000 0.208 39 L C 2.287 179.183 176.870 0.044 0.000 1.077 39 L CA 2.104 56.966 54.840 0.037 0.000 0.747 39 L CB -0.920 41.170 42.059 0.052 0.000 0.896 39 L HN 0.455 nan 8.230 nan 0.000 0.432 40 Y N 0.268 120.563 120.300 -0.009 0.000 2.114 40 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 40 Y C 2.365 178.262 175.900 -0.004 0.000 1.143 40 Y CA 2.163 60.260 58.100 -0.006 0.000 1.135 40 Y CB -0.469 37.989 38.460 -0.003 0.000 0.980 40 Y HN 0.216 nan 8.280 nan 0.000 0.499 41 I N -0.206 120.261 120.570 -0.172 0.000 2.264 41 I HA -0.345 3.825 4.170 0.000 0.000 0.248 41 I C 2.424 178.426 176.117 -0.191 0.000 1.111 41 I CA 1.524 62.697 61.300 -0.211 0.000 1.382 41 I CB -0.462 37.514 38.000 -0.040 0.000 1.060 41 I HN 0.283 nan 8.210 nan 0.000 0.418 42 I N 0.662 121.155 120.570 -0.129 0.000 2.163 42 I HA -0.327 3.843 4.170 0.000 0.000 0.243 42 I C 2.827 178.868 176.117 -0.126 0.000 1.085 42 I CA 1.948 63.187 61.300 -0.102 0.000 1.347 42 I CB -0.334 37.627 38.000 -0.065 0.000 1.044 42 I HN 0.352 nan 8.210 nan 0.000 0.408 43 S N 0.973 116.576 115.700 -0.161 0.000 2.399 43 S HA -0.193 4.277 4.470 0.000 0.000 0.231 43 S C 1.996 176.472 174.600 -0.208 0.000 1.022 43 S CA 0.937 59.043 58.200 -0.157 0.000 0.983 43 S CB -0.718 62.405 63.200 -0.128 0.000 0.803 43 S HN 0.374 nan 8.310 nan 0.000 0.480 44 L N 1.052 122.066 121.223 -0.348 0.000 2.056 44 L HA 0.111 4.451 4.340 0.000 0.000 0.207 44 L C 2.446 179.226 176.870 -0.150 0.000 1.078 44 L CA 1.737 56.396 54.840 -0.303 0.000 0.749 44 L CB -0.641 41.157 42.059 -0.436 0.000 0.901 44 L HN 0.238 nan 8.230 nan 0.000 0.433 45 M N -1.075 118.448 119.600 -0.127 0.000 2.296 45 M HA -0.091 4.389 4.480 0.000 0.000 0.265 45 M C 1.977 178.245 176.300 -0.053 0.000 1.064 45 M CA 1.378 56.636 55.300 -0.070 0.000 1.109 45 M CB -0.900 31.664 32.600 -0.059 0.000 1.396 45 M HN 0.279 nan 8.290 nan 0.000 0.430 46 L N -0.094 121.091 121.223 -0.064 0.000 2.592 46 L HA 0.042 4.382 4.340 0.000 0.000 0.227 46 L C 1.066 177.914 176.870 -0.038 0.000 1.127 46 L CA 0.330 55.143 54.840 -0.045 0.000 0.884 46 L CB -0.452 41.579 42.059 -0.047 0.000 1.065 46 L HN 0.304 nan 8.230 nan 0.000 0.457 47 T N -4.538 109.990 114.554 -0.043 0.000 3.293 47 T HA 0.186 4.536 4.350 0.000 0.000 0.276 47 T C 0.258 174.947 174.700 -0.018 0.000 1.003 47 T CA -0.306 61.776 62.100 -0.031 0.000 0.916 47 T CB 0.266 69.112 68.868 -0.037 0.000 1.134 47 T HN 0.006 nan 8.240 nan 0.000 0.530 48 T N 0.370 114.916 114.554 -0.014 0.000 2.933 48 T HA 0.418 4.768 4.350 0.000 0.000 0.305 48 T C 0.134 174.834 174.700 0.000 0.000 1.092 48 T CA -0.733 61.364 62.100 -0.004 0.000 1.008 48 T CB 1.415 70.283 68.868 -0.001 0.000 1.102 48 T HN -0.138 nan 8.240 nan 0.000 0.469 49 K N 2.793 123.194 120.400 0.003 0.000 2.400 49 K HA 0.274 4.594 4.320 0.000 0.000 0.194 49 K C 0.771 177.376 176.600 0.009 0.000 1.033 49 K CA 0.139 56.428 56.287 0.005 0.000 1.021 49 K CB -0.204 32.298 32.500 0.003 0.000 0.808 49 K HN 0.575 nan 8.250 nan 0.000 0.505 50 L N 2.048 123.278 121.223 0.012 0.000 2.456 50 L HA 0.048 4.388 4.340 0.000 0.000 0.272 50 L C 0.805 177.693 176.870 0.030 0.000 1.189 50 L CA 0.148 54.998 54.840 0.017 0.000 0.846 50 L CB 0.392 42.461 42.059 0.018 0.000 1.111 50 L HN 0.110 nan 8.230 nan 0.000 0.475 51 T N -1.389 113.188 114.554 0.039 0.000 2.901 51 T HA 0.453 4.803 4.350 0.000 0.000 0.293 51 T C -0.864 173.908 174.700 0.119 0.000 1.084 51 T CA -0.750 61.389 62.100 0.065 0.000 1.008 51 T CB 1.881 70.777 68.868 0.047 0.000 1.170 51 T HN 0.765 nan 8.240 nan 0.000 0.509 52 H N 0.570 119.643 119.070 0.005 0.000 3.139 52 H HA 0.326 4.882 4.556 0.000 0.000 0.322 52 H C 0.269 175.602 175.328 0.008 0.000 1.345 52 H CA -0.426 55.626 56.048 0.007 0.000 1.637 52 H CB 0.895 30.663 29.762 0.009 0.000 1.959 52 H HN 0.896 nan 8.280 nan 0.000 0.586 53 T N 0.343 115.006 114.554 0.182 0.000 3.069 53 T HA 0.108 4.458 4.350 0.000 0.000 0.252 53 T C 0.940 175.678 174.700 0.063 0.000 1.053 53 T CA 0.191 62.335 62.100 0.072 0.000 0.964 53 T CB 0.151 69.050 68.868 0.051 0.000 1.005 53 T HN 0.399 nan 8.240 nan 0.000 0.532 54 S N 1.581 117.369 115.700 0.147 0.000 2.608 54 S HA 0.333 4.803 4.470 0.000 0.000 0.261 54 S C 0.208 174.820 174.600 0.020 0.000 1.314 54 S CA -0.632 57.628 58.200 0.100 0.000 0.992 54 S CB 0.082 63.374 63.200 0.154 0.000 0.935 54 S HN 0.272 nan 8.310 nan 0.000 0.564 55 T N 2.540 117.106 114.554 0.020 0.000 2.908 55 T HA 0.153 4.503 4.350 0.000 0.000 0.301 55 T C 0.023 174.706 174.700 -0.029 0.000 1.019 55 T CA 0.596 62.691 62.100 -0.008 0.000 1.152 55 T CB -0.453 68.419 68.868 0.007 0.000 0.966 55 T HN 0.491 nan 8.240 nan 0.000 0.540 56 M N 3.010 122.569 119.600 -0.068 0.000 2.336 56 M HA 0.283 4.763 4.480 0.000 0.000 0.342 56 M C 0.316 176.593 176.300 -0.038 0.000 1.128 56 M CA -0.789 54.462 55.300 -0.081 0.000 1.016 56 M CB 1.403 33.918 32.600 -0.142 0.000 1.665 56 M HN 0.528 nan 8.290 nan 0.000 0.445 57 D N 1.562 121.945 120.400 -0.029 0.000 2.351 57 D HA 0.299 4.939 4.640 0.000 0.000 0.251 57 D C 0.006 176.273 176.300 -0.056 0.000 1.137 57 D CA 0.144 54.125 54.000 -0.032 0.000 0.879 57 D CB 1.658 42.443 40.800 -0.026 0.000 1.181 57 D HN 0.789 nan 8.370 nan 0.000 0.448 58 A N 3.716 126.501 122.820 -0.057 0.000 2.035 58 A HA -0.055 4.265 4.320 0.000 0.000 0.208 58 A C 1.338 178.835 177.584 -0.145 0.000 1.206 58 A CA 0.088 52.069 52.037 -0.093 0.000 0.773 58 A CB 0.000 18.983 19.000 -0.029 0.000 0.878 58 A HN 0.519 nan 8.150 nan 0.000 0.469 59 Q N 1.129 120.871 119.800 -0.097 0.000 3.025 59 Q HA 0.175 4.515 4.340 0.000 0.000 0.251 59 Q C -0.061 175.868 176.000 -0.118 0.000 1.348 59 Q CA 1.147 56.891 55.803 -0.099 0.000 0.906 59 Q CB -0.565 28.139 28.738 -0.057 0.000 1.764 59 Q HN 0.731 nan 8.270 nan 0.000 0.535 60 E N -1.275 118.816 120.200 -0.182 0.000 1.964 60 E HA -0.020 4.330 4.350 0.000 0.000 0.242 60 E C 0.685 177.128 176.600 -0.262 0.000 1.079 60 E CA 0.336 56.633 56.400 -0.171 0.000 1.600 60 E CB -0.586 29.038 29.700 -0.126 0.000 3.831 60 E HN 0.090 nan 8.360 nan 0.000 0.963 61 V N 1.733 121.403 119.914 -0.407 0.000 2.951 61 V HA -0.029 4.091 4.120 0.000 0.000 0.255 61 V C 1.412 176.868 176.094 -1.064 0.000 1.088 61 V CA 1.735 63.642 62.300 -0.655 0.000 1.109 61 V CB -0.065 31.307 31.823 -0.751 0.000 0.724 61 V HN 0.279 nan 8.190 nan 0.000 0.471 62 E N -0.375 119.306 120.200 -0.864 0.000 2.268 62 E HA -0.144 4.206 4.350 0.000 0.000 0.195 62 E C 2.073 178.485 176.600 -0.314 0.000 0.995 62 E CA 1.548 57.524 56.400 -0.707 0.000 0.836 62 E CB -0.139 29.404 29.700 -0.263 0.000 0.763 62 E HN 0.595 nan 8.360 nan 0.000 0.491 63 T N 1.677 116.083 114.554 -0.247 0.000 2.770 63 T HA -0.082 4.268 4.350 0.000 0.000 0.263 63 T C 1.943 176.602 174.700 -0.068 0.000 1.039 63 T CA 0.549 62.583 62.100 -0.110 0.000 1.142 63 T CB 0.020 68.834 68.868 -0.090 0.000 0.868 63 T HN 0.037 nan 8.240 nan 0.000 0.435 64 I N 1.118 121.621 120.570 -0.111 0.000 2.142 64 I HA -0.106 4.064 4.170 0.000 0.000 0.240 64 I C 1.994 178.181 176.117 0.117 0.000 1.078 64 I CA 1.038 62.331 61.300 -0.012 0.000 1.343 64 I CB -1.452 36.534 38.000 -0.023 0.000 1.046 64 I HN 0.606 nan 8.210 nan 0.000 0.405 65 W N 0.735 122.041 121.300 0.010 0.000 3.468 65 W HA 0.282 4.942 4.660 0.000 0.000 0.352 65 W C 1.263 177.787 176.519 0.009 0.000 1.212 65 W CA 0.028 57.379 57.345 0.009 0.000 1.770 65 W CB -1.315 28.150 29.460 0.009 0.000 1.005 65 W HN -0.123 nan 8.180 nan 0.000 0.766 66 T N -0.551 114.146 114.554 0.237 0.000 3.177 66 T HA 0.093 4.443 4.350 0.000 0.000 0.262 66 T C 1.651 176.410 174.700 0.098 0.000 0.959 66 T CA 0.401 62.597 62.100 0.160 0.000 0.996 66 T CB 0.002 68.943 68.868 0.123 0.000 1.185 66 T HN -0.057 nan 8.240 nan 0.000 0.486 67 I N 1.897 122.512 120.570 0.075 0.000 2.286 67 I HA 0.026 4.196 4.170 0.000 0.000 0.245 67 I C 2.192 178.345 176.117 0.061 0.000 1.104 67 I CA 1.037 62.369 61.300 0.054 0.000 1.397 67 I CB -1.058 36.963 38.000 0.035 0.000 1.072 67 I HN 0.248 nan 8.210 nan 0.000 0.417 68 L N 1.064 122.333 121.223 0.075 0.000 1.989 68 L HA -0.133 4.207 4.340 0.000 0.000 0.211 68 L C -0.240 176.669 176.870 0.064 0.000 1.071 68 L CA 2.495 57.378 54.840 0.071 0.000 0.749 68 L CB -2.160 39.950 42.059 0.085 0.000 0.890 68 L HN 0.121 nan 8.230 nan 0.000 0.431 69 P HA -0.145 nan 4.420 nan 0.000 0.216 69 P C 1.503 178.833 177.300 0.049 0.000 1.150 69 P CA 1.747 64.879 63.100 0.054 0.000 0.837 69 P CB -0.053 31.682 31.700 0.058 0.000 0.786 70 A N -0.703 122.150 122.820 0.054 0.000 1.902 70 A HA -0.184 4.136 4.320 0.000 0.000 0.217 70 A C 2.195 179.808 177.584 0.047 0.000 1.181 70 A CA 1.458 53.524 52.037 0.048 0.000 0.623 70 A CB -1.595 17.433 19.000 0.047 0.000 0.818 70 A HN 0.110 nan 8.150 nan 0.000 0.443 71 I N -0.429 120.170 120.570 0.048 0.000 2.252 71 I HA -0.240 3.930 4.170 0.000 0.000 0.245 71 I C 2.255 178.403 176.117 0.053 0.000 1.102 71 I CA 1.266 62.594 61.300 0.048 0.000 1.385 71 I CB -0.311 37.716 38.000 0.045 0.000 1.064 71 I HN 0.295 nan 8.210 nan 0.000 0.414 72 I N 0.510 121.108 120.570 0.046 0.000 2.286 72 I HA -0.306 3.864 4.170 0.000 0.000 0.248 72 I C 2.411 178.557 176.117 0.047 0.000 1.115 72 I CA 1.417 62.739 61.300 0.037 0.000 1.392 72 I CB -0.276 37.735 38.000 0.018 0.000 1.065 72 I HN 0.216 nan 8.210 nan 0.000 0.418 73 L N 0.186 121.438 121.223 0.049 0.000 2.093 73 L HA -0.189 4.151 4.340 0.000 0.000 0.208 73 L C 2.472 179.391 176.870 0.082 0.000 1.085 73 L CA 1.393 56.269 54.840 0.060 0.000 0.755 73 L CB -0.387 41.703 42.059 0.051 0.000 0.904 73 L HN 0.223 nan 8.230 nan 0.000 0.435 74 I N -0.834 119.781 120.570 0.075 0.000 2.394 74 I HA -0.260 3.910 4.170 0.000 0.000 0.251 74 I C 2.166 178.348 176.117 0.108 0.000 1.136 74 I CA 0.702 62.050 61.300 0.079 0.000 1.425 74 I CB -0.113 37.923 38.000 0.061 0.000 1.079 74 I HN 0.175 nan 8.210 nan 0.000 0.425 75 L N 0.179 121.476 121.223 0.122 0.000 2.275 75 L HA -0.103 4.237 4.340 0.000 0.000 0.215 75 L C 2.138 179.200 176.870 0.320 0.000 1.119 75 L CA 1.729 56.680 54.840 0.185 0.000 0.790 75 L CB -0.482 41.674 42.059 0.162 0.000 0.919 75 L HN 0.207 nan 8.230 nan 0.000 0.443 76 I N -1.896 118.826 120.570 0.253 0.000 2.556 76 I HA -0.085 4.085 4.170 0.000 0.000 0.251 76 I C 2.461 178.792 176.117 0.358 0.000 1.105 76 I CA 0.770 62.281 61.300 0.352 0.000 1.436 76 I CB -0.389 37.726 38.000 0.192 0.000 1.139 76 I HN 0.118 nan 8.210 nan 0.000 0.438 77 A N 1.212 124.156 122.820 0.207 0.000 1.908 77 A HA -0.190 4.130 4.320 0.000 0.000 0.218 77 A C 2.146 179.778 177.584 0.081 0.000 1.181 77 A CA 1.500 53.617 52.037 0.134 0.000 0.627 77 A CB -0.679 18.378 19.000 0.095 0.000 0.818 77 A HN 0.252 nan 8.150 nan 0.000 0.445 78 L N 0.268 121.542 121.223 0.086 0.000 1.956 78 L HA -0.130 4.210 4.340 0.000 0.000 0.216 78 L C -0.175 176.684 176.870 -0.018 0.000 1.073 78 L CA 2.623 57.486 54.840 0.038 0.000 0.762 78 L CB -1.937 40.148 42.059 0.043 0.000 0.889 78 L HN 0.284 nan 8.230 nan 0.000 0.433 79 P HA -0.120 nan 4.420 nan 0.000 0.220 79 P C 1.907 178.918 177.300 -0.483 0.000 1.148 79 P CA 1.414 64.426 63.100 -0.148 0.000 0.803 79 P CB 0.111 31.796 31.700 -0.026 0.000 0.782 80 S N -0.186 115.165 115.700 -0.583 0.000 2.356 80 S HA -0.077 4.393 4.470 0.000 0.000 0.223 80 S C 1.978 176.361 174.600 -0.362 0.000 1.032 80 S CA 0.920 58.635 58.200 -0.808 0.000 1.005 80 S CB -0.868 62.191 63.200 -0.234 0.000 0.867 80 S HN 0.034 nan 8.310 nan 0.000 0.449 81 L N 0.909 122.043 121.223 -0.149 0.000 2.217 81 L HA 0.059 4.399 4.340 0.000 0.000 0.211 81 L C 2.817 179.716 176.870 0.048 0.000 1.107 81 L CA 0.975 55.809 54.840 -0.011 0.000 0.783 81 L CB -0.499 41.621 42.059 0.102 0.000 0.919 81 L HN 0.344 nan 8.230 nan 0.000 0.442 82 R N 1.083 121.564 120.500 -0.031 0.000 2.081 82 R HA -0.147 4.193 4.340 0.000 0.000 0.235 82 R C 2.245 178.523 176.300 -0.037 0.000 1.131 82 R CA 1.461 57.556 56.100 -0.007 0.000 0.960 82 R CB -0.152 30.118 30.300 -0.051 0.000 0.856 82 R HN 0.291 nan 8.270 nan 0.000 0.436 83 I N 0.839 121.325 120.570 -0.141 0.000 2.315 83 I HA -0.255 3.915 4.170 0.000 0.000 0.248 83 I C 2.334 178.373 176.117 -0.130 0.000 1.117 83 I CA 0.520 61.734 61.300 -0.143 0.000 1.404 83 I CB -0.244 37.622 38.000 -0.223 0.000 1.071 83 I HN 0.241 nan 8.210 nan 0.000 0.419 84 L N 0.427 121.547 121.223 -0.172 0.000 2.012 84 L HA -0.260 4.080 4.340 0.000 0.000 0.210 84 L C 2.377 179.069 176.870 -0.298 0.000 1.073 84 L CA 2.108 56.802 54.840 -0.244 0.000 0.748 84 L CB -0.809 41.057 42.059 -0.322 0.000 0.891 84 L HN 0.140 nan 8.230 nan 0.000 0.431 85 Y N -1.410 118.852 120.300 -0.063 0.000 2.314 85 Y HA -0.201 4.349 4.550 0.000 0.000 0.293 85 Y C 2.603 178.476 175.900 -0.045 0.000 1.129 85 Y CA 1.629 59.700 58.100 -0.048 0.000 1.201 85 Y CB -0.234 38.199 38.460 -0.044 0.000 0.999 85 Y HN 0.243 nan 8.280 nan 0.000 0.541 86 M N -0.522 119.111 119.600 0.055 0.000 2.086 86 M HA -0.282 4.198 4.480 0.000 0.000 0.261 86 M C 1.985 178.278 176.300 -0.011 0.000 1.067 86 M CA 1.817 57.128 55.300 0.018 0.000 1.116 86 M CB -0.125 32.471 32.600 -0.007 0.000 1.348 86 M HN 0.320 nan 8.290 nan 0.000 0.407 87 M N -0.317 119.257 119.600 -0.044 0.000 2.108 87 M HA -0.251 4.229 4.480 0.000 0.000 0.261 87 M C 1.495 177.768 176.300 -0.044 0.000 1.066 87 M CA 1.973 57.242 55.300 -0.053 0.000 1.107 87 M CB -0.605 31.948 32.600 -0.078 0.000 1.356 87 M HN 0.279 nan 8.290 nan 0.000 0.406 88 D N 0.296 120.667 120.400 -0.049 0.000 2.312 88 D HA -0.044 4.596 4.640 0.000 0.000 0.211 88 D C 0.019 176.323 176.300 0.007 0.000 0.964 88 D CA 0.325 54.307 54.000 -0.031 0.000 0.877 88 D CB 0.179 40.947 40.800 -0.054 0.000 0.924 88 D HN 0.298 nan 8.370 nan 0.000 0.515 89 E N 0.175 120.387 120.200 0.021 0.000 2.534 89 E HA -0.038 4.312 4.350 0.000 0.000 0.264 89 E C 0.138 176.742 176.600 0.007 0.000 0.981 89 E CA 0.034 56.447 56.400 0.022 0.000 0.948 89 E CB 0.725 30.435 29.700 0.017 0.000 0.934 89 E HN 0.306 nan 8.360 nan 0.000 0.459 90 I N 3.479 124.054 120.570 0.008 0.000 2.598 90 I HA -0.123 4.047 4.170 0.000 0.000 0.284 90 I C 1.450 177.565 176.117 -0.002 0.000 1.140 90 I CA 0.538 61.839 61.300 0.001 0.000 1.420 90 I CB 0.045 38.047 38.000 0.002 0.000 1.387 90 I HN 0.597 nan 8.210 nan 0.000 0.553 91 N N 4.836 123.532 118.700 -0.007 0.000 2.239 91 N HA 0.019 4.759 4.740 0.000 0.000 0.208 91 N C -0.465 175.041 175.510 -0.006 0.000 1.200 91 N CA -0.323 52.722 53.050 -0.007 0.000 0.895 91 N CB 0.352 38.831 38.487 -0.012 0.000 1.085 91 N HN 0.571 nan 8.380 nan 0.000 0.500 92 N N 2.727 121.422 118.700 -0.007 0.000 2.441 92 N HA -0.066 4.674 4.740 0.000 0.000 0.292 92 N C -2.562 172.946 175.510 -0.003 0.000 1.378 92 N CA 0.496 53.544 53.050 -0.003 0.000 0.651 92 N CB -0.315 38.174 38.487 0.002 0.000 0.926 92 N HN 0.432 nan 8.380 nan 0.000 0.517 93 P HA 0.200 nan 4.420 nan 0.000 0.274 93 P C 0.142 177.448 177.300 0.009 0.000 1.246 93 P CA -0.271 62.823 63.100 -0.009 0.000 0.795 93 P CB 0.830 32.516 31.700 -0.023 0.000 1.006 94 S N -0.461 115.249 115.700 0.018 0.000 2.511 94 S HA 0.184 4.654 4.470 0.000 0.000 0.214 94 S C 0.520 175.167 174.600 0.078 0.000 0.997 94 S CA 0.056 58.289 58.200 0.054 0.000 0.908 94 S CB -0.298 62.936 63.200 0.057 0.000 0.803 94 S HN 0.454 nan 8.310 nan 0.000 0.504 95 L N 0.596 121.840 121.223 0.035 0.000 2.506 95 L HA 0.590 4.930 4.340 0.000 0.000 0.257 95 L C -1.595 175.262 176.870 -0.022 0.000 0.964 95 L CA 0.053 54.917 54.840 0.040 0.000 0.836 95 L CB 2.066 44.162 42.059 0.062 0.000 1.384 95 L HN -0.196 nan 8.230 nan 0.000 0.410 96 T N 3.107 117.636 114.554 -0.041 0.000 2.841 96 T HA 0.756 5.106 4.350 0.000 0.000 0.285 96 T C -1.216 173.408 174.700 -0.127 0.000 0.991 96 T CA -0.378 61.668 62.100 -0.090 0.000 0.966 96 T CB 1.509 70.322 68.868 -0.092 0.000 0.962 96 T HN 0.418 nan 8.240 nan 0.000 0.438 97 V N 3.922 123.709 119.914 -0.211 0.000 2.656 97 V HA 0.529 4.649 4.120 0.000 0.000 0.307 97 V C -0.268 175.637 176.094 -0.316 0.000 1.051 97 V CA -1.046 61.042 62.300 -0.353 0.000 0.893 97 V CB 2.171 33.662 31.823 -0.554 0.000 0.999 97 V HN 0.709 nan 8.190 nan 0.000 0.426 98 K N 1.442 121.672 120.400 -0.283 0.000 2.156 98 K HA 0.744 5.064 4.320 0.000 0.000 0.254 98 K C -0.565 175.853 176.600 -0.302 0.000 0.950 98 K CA -0.486 55.643 56.287 -0.264 0.000 0.849 98 K CB 2.043 34.436 32.500 -0.179 0.000 1.100 98 K HN 0.726 nan 8.250 nan 0.000 0.434 99 T N 2.298 116.616 114.554 -0.393 0.000 2.921 99 T HA 0.486 4.836 4.350 0.000 0.000 0.297 99 T C -1.241 173.271 174.700 -0.313 0.000 1.013 99 T CA -0.863 60.932 62.100 -0.508 0.000 0.990 99 T CB 0.621 68.985 68.868 -0.841 0.000 1.023 99 T HN 0.310 nan 8.240 nan 0.000 0.447 100 M N 3.796 123.245 119.600 -0.251 0.000 2.227 100 M HA 0.433 4.913 4.480 0.000 0.000 0.335 100 M C 0.734 176.800 176.300 -0.390 0.000 1.053 100 M CA -0.652 54.489 55.300 -0.265 0.000 0.973 100 M CB 0.954 33.395 32.600 -0.265 0.000 1.623 100 M HN 0.796 nan 8.290 nan 0.000 0.434 101 G N 3.075 111.587 108.800 -0.481 0.000 2.444 101 G HA2 0.526 4.486 3.960 0.000 0.000 0.268 101 G HA3 0.526 4.486 3.960 0.000 0.000 0.268 101 G C -0.568 173.486 174.900 -1.411 0.000 1.203 101 G CA -0.169 44.259 45.100 -1.120 0.000 0.835 101 G HN 0.762 nan 8.290 nan 0.000 0.543 102 H N 0.272 118.481 119.070 -1.434 0.000 2.980 102 H HA 0.235 4.791 4.556 0.000 0.000 0.367 102 H C -0.534 174.200 175.328 -0.990 0.000 1.206 102 H CA -0.621 54.791 56.048 -1.060 0.000 1.126 102 H CB 1.880 30.771 29.762 -1.451 0.000 1.838 102 H HN 0.441 nan 8.280 nan 0.000 0.552 103 Q N 1.854 121.307 119.800 -0.577 0.000 2.465 103 Q HA -0.013 4.327 4.340 0.000 0.000 0.237 103 Q C -0.485 174.988 176.000 -0.879 0.000 1.288 103 Q CA 0.206 55.364 55.803 -1.076 0.000 0.888 103 Q CB 0.010 27.935 28.738 -1.356 0.000 1.570 103 Q HN 0.463 nan 8.270 nan 0.000 0.532 104 W N 1.646 122.924 121.300 -0.037 0.000 3.271 104 W HA -0.219 4.441 4.660 0.000 0.000 0.372 104 W C -0.939 175.556 176.519 -0.039 0.000 1.451 104 W CA -0.065 57.282 57.345 0.004 0.000 0.675 104 W CB -3.164 26.392 29.460 0.160 0.000 2.599 104 W HN 0.672 nan 8.180 nan 0.000 1.135 105 Y N -3.613 116.461 120.300 -0.377 0.000 2.841 105 Y HA 0.627 5.177 4.550 0.000 0.000 0.373 105 Y C -1.348 174.233 175.900 -0.531 0.000 1.170 105 Y CA -2.775 55.013 58.100 -0.521 0.000 1.196 105 Y CB 0.105 37.866 38.460 -1.166 0.000 1.433 105 Y HN -0.099 nan 8.280 nan 0.000 0.479 106 W N 2.057 123.343 121.300 -0.022 0.000 2.627 106 W HA 0.759 5.419 4.660 0.000 0.000 0.339 106 W C -0.534 175.956 176.519 -0.048 0.000 1.058 106 W CA -0.557 56.699 57.345 -0.148 0.000 1.223 106 W CB 2.363 31.781 29.460 -0.070 0.000 1.389 106 W HN 0.730 nan 8.180 nan 0.000 0.541 107 S N 1.233 116.931 115.700 -0.003 0.000 2.532 107 S HA 0.733 5.203 4.470 0.000 0.000 0.301 107 S C -1.450 172.867 174.600 -0.473 0.000 1.083 107 S CA -0.771 57.421 58.200 -0.013 0.000 1.025 107 S CB 1.301 64.606 63.200 0.174 0.000 1.056 107 S HN 0.388 nan 8.310 nan 0.000 0.494 108 Y N 0.064 120.227 120.300 -0.229 0.000 2.524 108 Y HA 0.603 5.153 4.550 0.000 0.000 0.344 108 Y C 0.094 175.851 175.900 -0.238 0.000 1.012 108 Y CA -0.827 57.087 58.100 -0.309 0.000 1.068 108 Y CB 2.101 40.320 38.460 -0.402 0.000 1.249 108 Y HN 0.712 nan 8.280 nan 0.000 0.468 109 E N 1.857 122.051 120.200 -0.010 0.000 2.260 109 E HA 0.316 4.666 4.350 0.000 0.000 0.266 109 E C -1.950 174.708 176.600 0.096 0.000 0.887 109 E CA -0.776 55.672 56.400 0.081 0.000 0.777 109 E CB 1.883 31.587 29.700 0.007 0.000 1.205 109 E HN 0.558 nan 8.360 nan 0.000 0.414 110 Y N 1.327 121.692 120.300 0.108 0.000 2.575 110 Y HA 0.199 4.749 4.550 0.000 0.000 0.326 110 Y C 0.706 176.650 175.900 0.074 0.000 0.979 110 Y CA -0.713 57.471 58.100 0.140 0.000 1.286 110 Y CB 1.392 40.022 38.460 0.284 0.000 1.093 110 Y HN 0.491 nan 8.280 nan 0.000 0.501 111 T N -3.306 111.319 114.554 0.119 0.000 3.266 111 T HA 0.096 4.446 4.350 0.000 0.000 0.278 111 T C 0.600 175.264 174.700 -0.060 0.000 1.010 111 T CA -0.354 61.773 62.100 0.045 0.000 0.909 111 T CB 0.044 68.928 68.868 0.028 0.000 1.122 111 T HN 0.347 nan 8.240 nan 0.000 0.536 112 D N 1.375 121.667 120.400 -0.180 0.000 2.097 112 D HA -0.022 4.618 4.640 0.000 0.000 0.197 112 D C 0.904 176.878 176.300 -0.543 0.000 0.984 112 D CA 1.629 55.336 54.000 -0.488 0.000 0.826 112 D CB 0.106 40.354 40.800 -0.920 0.000 0.973 112 D HN 0.613 nan 8.370 nan 0.000 0.460 113 Y N -0.213 120.141 120.300 0.088 0.000 2.817 113 Y HA 0.278 4.828 4.550 0.000 0.000 0.257 113 Y C 1.083 177.011 175.900 0.046 0.000 1.055 113 Y CA -0.414 57.722 58.100 0.060 0.000 1.319 113 Y CB 0.050 38.544 38.460 0.057 0.000 1.481 113 Y HN -0.314 nan 8.280 nan 0.000 0.471 114 E N 1.120 121.461 120.200 0.234 0.000 2.232 114 E HA 0.187 4.537 4.350 0.000 0.000 0.265 114 E C -1.182 175.476 176.600 0.097 0.000 1.001 114 E CA -0.436 56.040 56.400 0.127 0.000 0.870 114 E CB 1.122 30.876 29.700 0.090 0.000 1.175 114 E HN 0.122 nan 8.360 nan 0.000 0.407 115 D N 1.250 121.691 120.400 0.068 0.000 2.631 115 D HA 0.169 4.809 4.640 0.000 0.000 0.227 115 D C -0.772 175.575 176.300 0.078 0.000 1.146 115 D CA -0.276 53.765 54.000 0.068 0.000 1.009 115 D CB -0.225 40.605 40.800 0.050 0.000 1.057 115 D HN -0.003 nan 8.370 nan 0.000 0.509 116 L N 1.988 123.278 121.223 0.111 0.000 2.292 116 L HA 0.632 4.972 4.340 0.000 0.000 0.284 116 L C -0.349 176.654 176.870 0.221 0.000 1.065 116 L CA -0.242 54.673 54.840 0.125 0.000 0.806 116 L CB 0.913 43.008 42.059 0.059 0.000 1.175 116 L HN 0.196 nan 8.230 nan 0.000 0.431 117 S N 4.347 120.185 115.700 0.230 0.000 2.537 117 S HA 0.869 5.339 4.470 0.000 0.000 0.271 117 S C -0.983 173.803 174.600 0.309 0.000 1.148 117 S CA -0.667 57.655 58.200 0.204 0.000 0.868 117 S CB 1.064 64.335 63.200 0.118 0.000 1.115 117 S HN 0.938 nan 8.310 nan 0.000 0.461 118 F N -0.925 119.193 119.950 0.280 0.000 2.741 118 F HA 0.779 5.306 4.527 0.000 0.000 0.311 118 F C -1.496 174.514 175.800 0.351 0.000 1.149 118 F CA -1.007 57.152 58.000 0.265 0.000 0.930 118 F CB 0.243 39.398 39.000 0.258 0.000 1.312 118 F HN 0.433 nan 8.300 nan 0.000 0.450 119 D N 0.673 121.399 120.400 0.544 0.000 2.253 119 D HA 0.475 5.115 4.640 0.000 0.000 0.249 119 D C -1.020 175.695 176.300 0.691 0.000 1.049 119 D CA -0.231 54.060 54.000 0.485 0.000 0.929 119 D CB 1.900 42.856 40.800 0.259 0.000 1.176 119 D HN 0.598 nan 8.370 nan 0.000 0.437 120 S N 1.289 117.377 115.700 0.648 0.000 2.746 120 S HA 0.376 4.846 4.470 0.000 0.000 0.273 120 S C -1.570 173.333 174.600 0.505 0.000 1.172 120 S CA -0.582 58.022 58.200 0.672 0.000 1.116 120 S CB -0.254 63.480 63.200 0.888 0.000 1.057 120 S HN 0.258 nan 8.310 nan 0.000 0.483 121 Y N 2.696 123.209 120.300 0.354 0.000 2.457 121 Y HA 0.473 5.023 4.550 0.000 0.000 0.333 121 Y C 0.612 176.674 175.900 0.270 0.000 1.119 121 Y CA -0.954 57.323 58.100 0.295 0.000 1.143 121 Y CB 1.514 40.072 38.460 0.163 0.000 1.230 121 Y HN 0.572 nan 8.280 nan 0.000 0.469 122 M N 3.834 123.699 119.600 0.443 0.000 2.239 122 M HA 0.196 4.676 4.480 0.000 0.000 0.348 122 M C -0.961 175.495 176.300 0.259 0.000 1.239 122 M CA -0.225 55.274 55.300 0.333 0.000 1.114 122 M CB 0.245 33.041 32.600 0.326 0.000 1.641 122 M HN 0.438 nan 8.290 nan 0.000 0.453 123 I N 7.373 128.062 120.570 0.199 0.000 2.436 123 I HA 0.219 4.389 4.170 0.000 0.000 0.289 123 I C -2.003 174.172 176.117 0.096 0.000 1.083 123 I CA -2.054 59.327 61.300 0.135 0.000 1.372 123 I CB 0.030 38.100 38.000 0.116 0.000 1.408 123 I HN 0.501 nan 8.210 nan 0.000 0.516 124 P HA 0.065 nan 4.420 nan 0.000 0.267 124 P C 0.994 178.299 177.300 0.008 0.000 1.200 124 P CA 0.129 63.237 63.100 0.013 0.000 0.772 124 P CB 0.493 32.190 31.700 -0.004 0.000 0.855 125 T N 0.302 114.847 114.554 -0.015 0.000 2.803 125 T HA -0.175 4.175 4.350 0.000 0.000 0.269 125 T C 1.747 176.443 174.700 -0.006 0.000 1.052 125 T CA 2.074 64.170 62.100 -0.006 0.000 1.136 125 T CB -0.670 68.186 68.868 -0.021 0.000 0.864 125 T HN 0.601 nan 8.240 nan 0.000 0.467 126 S N 1.492 117.184 115.700 -0.015 0.000 2.447 126 S HA -0.041 4.429 4.470 0.000 0.000 0.233 126 S C 1.467 176.065 174.600 -0.002 0.000 1.006 126 S CA 0.695 58.889 58.200 -0.011 0.000 0.957 126 S CB -0.261 62.929 63.200 -0.018 0.000 0.773 126 S HN 0.623 nan 8.310 nan 0.000 0.507 127 E N 0.483 120.686 120.200 0.004 0.000 2.501 127 E HA 0.337 4.687 4.350 0.000 0.000 0.200 127 E C -0.454 176.159 176.600 0.021 0.000 1.016 127 E CA -0.335 56.072 56.400 0.011 0.000 0.921 127 E CB 0.284 29.991 29.700 0.012 0.000 1.034 127 E HN 0.501 nan 8.360 nan 0.000 0.468 128 L N 2.104 123.340 121.223 0.022 0.000 2.456 128 L HA 0.100 4.440 4.340 0.000 0.000 0.272 128 L C 0.578 177.461 176.870 0.022 0.000 1.189 128 L CA 0.313 55.170 54.840 0.029 0.000 0.846 128 L CB 0.394 42.469 42.059 0.027 0.000 1.111 128 L HN -0.079 nan 8.230 nan 0.000 0.475 129 K N 3.434 123.850 120.400 0.026 0.000 2.144 129 K HA 0.333 4.653 4.320 0.000 0.000 0.270 129 K C -2.282 174.328 176.600 0.016 0.000 1.005 129 K CA -1.832 54.467 56.287 0.020 0.000 0.932 129 K CB 0.544 33.058 32.500 0.023 0.000 1.021 129 K HN 0.262 nan 8.250 nan 0.000 0.462 130 P HA -0.150 nan 4.420 nan 0.000 0.259 130 P C 0.564 177.868 177.300 0.007 0.000 1.163 130 P CA 1.346 64.450 63.100 0.007 0.000 0.760 130 P CB 0.205 31.908 31.700 0.005 0.000 0.762 131 G N 1.926 110.728 108.800 0.004 0.000 2.199 131 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 131 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 131 G C 0.123 175.023 174.900 0.000 0.000 0.982 131 G CA -0.305 44.795 45.100 -0.000 0.000 0.632 131 G HN 0.546 nan 8.290 nan 0.000 0.529 132 E N -0.112 120.094 120.200 0.009 0.000 2.343 132 E HA 0.513 4.863 4.350 0.000 0.000 0.269 132 E C 0.379 176.980 176.600 0.001 0.000 1.047 132 E CA -0.620 55.790 56.400 0.017 0.000 0.874 132 E CB 0.852 30.576 29.700 0.040 0.000 1.033 132 E HN 0.316 nan 8.360 nan 0.000 0.409 133 L N 2.986 124.198 121.223 -0.018 0.000 2.313 133 L HA 0.246 4.586 4.340 0.000 0.000 0.282 133 L C 0.821 177.689 176.870 -0.003 0.000 1.092 133 L CA -0.121 54.688 54.840 -0.051 0.000 0.831 133 L CB 0.218 42.171 42.059 -0.177 0.000 1.159 133 L HN 0.313 nan 8.230 nan 0.000 0.442 134 R N 3.916 124.419 120.500 0.005 0.000 2.585 134 R HA 0.112 4.452 4.340 0.000 0.000 0.275 134 R C 0.741 177.078 176.300 0.061 0.000 1.018 134 R CA 0.119 56.239 56.100 0.034 0.000 1.072 134 R CB 0.230 30.545 30.300 0.026 0.000 0.953 134 R HN 0.764 nan 8.270 nan 0.000 0.419 135 L N 2.504 123.794 121.223 0.111 0.000 5.051 135 L HA -0.352 3.988 4.340 0.000 0.000 0.432 135 L C 0.743 177.718 176.870 0.175 0.000 1.055 135 L CA 0.714 55.664 54.840 0.183 0.000 1.095 135 L CB -1.325 40.856 42.059 0.203 0.000 1.957 135 L HN 0.727 nan 8.230 nan 0.000 0.727 136 L N -1.073 120.234 121.223 0.140 0.000 2.609 136 L HA 0.217 4.557 4.340 0.000 0.000 0.230 136 L C 1.229 178.302 176.870 0.338 0.000 1.064 136 L CA 0.005 54.965 54.840 0.200 0.000 0.873 136 L CB 0.206 42.271 42.059 0.011 0.000 1.139 136 L HN 0.125 nan 8.230 nan 0.000 0.490 137 E N 1.698 122.056 120.200 0.265 0.000 2.366 137 E HA 0.293 4.643 4.350 0.000 0.000 0.266 137 E C -0.363 176.379 176.600 0.236 0.000 1.051 137 E CA -0.022 56.541 56.400 0.271 0.000 0.884 137 E CB 2.043 31.857 29.700 0.189 0.000 1.006 137 E HN -0.052 nan 8.360 nan 0.000 0.417 138 V N -1.145 118.897 119.914 0.215 0.000 2.960 138 V HA 0.258 4.378 4.120 0.000 0.000 0.315 138 V C 0.777 176.992 176.094 0.202 0.000 1.087 138 V CA -0.839 61.607 62.300 0.243 0.000 0.982 138 V CB 1.811 33.805 31.823 0.285 0.000 1.039 138 V HN 0.552 nan 8.190 nan 0.000 0.437 139 D N 1.734 122.272 120.400 0.229 0.000 2.097 139 D HA -0.111 4.529 4.640 0.000 0.000 0.197 139 D C 0.309 176.701 176.300 0.153 0.000 0.984 139 D CA 1.307 55.411 54.000 0.173 0.000 0.826 139 D CB -0.487 40.416 40.800 0.171 0.000 0.973 139 D HN 0.579 nan 8.370 nan 0.000 0.460 140 N N 0.791 119.621 118.700 0.216 0.000 2.479 140 N HA 0.269 5.009 4.740 0.000 0.000 0.261 140 N C -0.425 175.211 175.510 0.210 0.000 0.979 140 N CA -0.430 52.711 53.050 0.151 0.000 0.930 140 N CB 1.809 40.380 38.487 0.140 0.000 1.172 140 N HN 0.128 nan 8.380 nan 0.000 0.499 141 R N 0.190 120.735 120.500 0.074 0.000 2.577 141 R HA 0.394 4.734 4.340 0.000 0.000 0.269 141 R C -0.009 176.305 176.300 0.023 0.000 1.084 141 R CA -0.651 55.459 56.100 0.016 0.000 1.163 141 R CB 0.898 31.139 30.300 -0.099 0.000 1.100 141 R HN 0.168 nan 8.270 nan 0.000 0.547 142 V N 3.256 123.130 119.914 -0.066 0.000 2.299 142 V HA 0.076 4.196 4.120 0.000 0.000 0.255 142 V C 0.107 176.140 176.094 -0.102 0.000 1.100 142 V CA -0.382 61.891 62.300 -0.044 0.000 0.938 142 V CB 0.606 32.285 31.823 -0.241 0.000 1.139 142 V HN 0.424 nan 8.190 nan 0.000 0.490 143 V N 7.143 126.839 119.914 -0.362 0.000 2.555 143 V HA 0.376 4.496 4.120 0.000 0.000 0.286 143 V C 0.119 176.164 176.094 -0.081 0.000 1.044 143 V CA 0.081 62.044 62.300 -0.561 0.000 1.026 143 V CB 0.936 31.799 31.823 -1.600 0.000 0.981 143 V HN 0.617 nan 8.190 nan 0.000 0.480 144 L N 6.313 127.488 121.223 -0.081 0.000 2.465 144 L HA 0.541 4.881 4.340 0.000 0.000 0.257 144 L C -2.691 174.032 176.870 -0.245 0.000 0.988 144 L CA -1.857 52.860 54.840 -0.204 0.000 0.827 144 L CB 3.301 45.295 42.059 -0.108 0.000 1.397 144 L HN 0.380 nan 8.230 nan 0.000 0.410 145 P HA 0.169 nan 4.420 nan 0.000 0.281 145 P C -0.875 176.364 177.300 -0.102 0.000 1.252 145 P CA -0.475 62.508 63.100 -0.194 0.000 0.778 145 P CB 1.000 32.558 31.700 -0.237 0.000 0.895 146 M N 0.615 120.196 119.600 -0.032 0.000 2.198 146 M HA 0.246 4.726 4.480 0.000 0.000 0.315 146 M C 0.283 176.572 176.300 -0.019 0.000 1.134 146 M CA 0.246 55.533 55.300 -0.022 0.000 1.171 146 M CB -0.065 32.539 32.600 0.007 0.000 1.413 146 M HN 0.373 nan 8.290 nan 0.000 0.467 147 E N -0.552 119.633 120.200 -0.025 0.000 2.722 147 E HA -0.190 4.160 4.350 0.000 0.000 0.265 147 E C -1.126 175.463 176.600 -0.018 0.000 1.081 147 E CA 0.812 57.201 56.400 -0.018 0.000 0.781 147 E CB -1.478 28.222 29.700 -0.000 0.000 1.372 147 E HN 0.703 nan 8.360 nan 0.000 0.423 148 M N -0.201 119.379 119.600 -0.032 0.000 2.457 148 M HA 0.243 4.723 4.480 0.000 0.000 0.300 148 M C -0.140 176.135 176.300 -0.040 0.000 1.141 148 M CA -0.616 54.666 55.300 -0.030 0.000 0.901 148 M CB 2.247 34.827 32.600 -0.033 0.000 1.687 148 M HN -0.213 nan 8.290 nan 0.000 0.449 149 T N 3.804 118.341 114.554 -0.029 0.000 2.752 149 T HA 0.490 4.840 4.350 0.000 0.000 0.295 149 T C -0.231 174.447 174.700 -0.038 0.000 0.923 149 T CA 0.122 62.203 62.100 -0.032 0.000 1.112 149 T CB -0.373 68.482 68.868 -0.021 0.000 0.884 149 T HN 0.343 nan 8.240 nan 0.000 0.525 150 I N 2.898 123.437 120.570 -0.050 0.000 2.530 150 I HA 0.464 4.634 4.170 0.000 0.000 0.297 150 I C 0.413 176.490 176.117 -0.066 0.000 1.011 150 I CA -1.000 60.263 61.300 -0.062 0.000 1.107 150 I CB 1.933 39.883 38.000 -0.083 0.000 1.285 150 I HN 0.338 nan 8.210 nan 0.000 0.436 151 R N 6.421 126.876 120.500 -0.076 0.000 2.229 151 R HA 0.492 4.832 4.340 0.000 0.000 0.328 151 R C -1.192 175.027 176.300 -0.136 0.000 1.009 151 R CA -0.620 55.427 56.100 -0.088 0.000 0.864 151 R CB 0.788 31.042 30.300 -0.076 0.000 1.085 151 R HN 0.497 nan 8.270 nan 0.000 0.453 152 M N 6.139 125.643 119.600 -0.160 0.000 2.180 152 M HA 0.339 4.819 4.480 0.000 0.000 0.350 152 M C -0.777 175.371 176.300 -0.254 0.000 1.125 152 M CA -0.649 54.488 55.300 -0.271 0.000 1.031 152 M CB 1.397 33.785 32.600 -0.354 0.000 1.623 152 M HN 0.539 nan 8.290 nan 0.000 0.451 153 L N 3.856 124.912 121.223 -0.278 0.000 2.313 153 L HA 0.690 5.030 4.340 0.000 0.000 0.283 153 L C -0.661 176.044 176.870 -0.275 0.000 1.013 153 L CA -0.874 53.835 54.840 -0.218 0.000 0.816 153 L CB 1.869 43.829 42.059 -0.166 0.000 1.236 153 L HN 0.336 nan 8.230 nan 0.000 0.419 154 V N 2.029 121.813 119.914 -0.216 0.000 2.604 154 V HA 0.716 4.836 4.120 0.000 0.000 0.305 154 V C -0.165 175.868 176.094 -0.102 0.000 1.043 154 V CA -0.296 61.885 62.300 -0.198 0.000 0.888 154 V CB 1.785 33.522 31.823 -0.144 0.000 0.995 154 V HN 0.855 nan 8.190 nan 0.000 0.429 155 S N 2.281 117.928 115.700 -0.089 0.000 2.757 155 S HA 0.831 5.301 4.470 0.000 0.000 0.285 155 S C -1.093 173.454 174.600 -0.087 0.000 1.196 155 S CA 0.010 58.167 58.200 -0.073 0.000 0.856 155 S CB 2.062 65.205 63.200 -0.096 0.000 1.212 155 S HN 1.086 nan 8.310 nan 0.000 0.516 156 S N -0.424 115.203 115.700 -0.122 0.000 2.556 156 S HA 0.538 5.008 4.470 0.000 0.000 0.271 156 S C -0.884 173.576 174.600 -0.233 0.000 1.135 156 S CA -0.438 57.643 58.200 -0.199 0.000 0.858 156 S CB 1.720 64.885 63.200 -0.058 0.000 1.114 156 S HN 0.697 nan 8.310 nan 0.000 0.468 157 E N 1.041 121.026 120.200 -0.358 0.000 2.501 157 E HA 0.153 4.503 4.350 0.000 0.000 0.201 157 E C -0.441 176.064 176.600 -0.158 0.000 1.016 157 E CA 0.230 56.491 56.400 -0.232 0.000 0.920 157 E CB 0.464 30.041 29.700 -0.205 0.000 1.023 157 E HN 0.761 nan 8.360 nan 0.000 0.474 158 D N -0.897 119.406 120.400 -0.163 0.000 2.816 158 D HA 0.007 4.647 4.640 0.000 0.000 0.139 158 D C 0.700 176.923 176.300 -0.127 0.000 1.328 158 D CA -0.143 53.782 54.000 -0.126 0.000 1.565 158 D CB -0.129 40.587 40.800 -0.140 0.000 1.687 158 D HN -0.067 nan 8.370 nan 0.000 0.184 159 V N -0.577 119.236 119.914 -0.169 0.000 3.513 159 V HA 0.554 4.674 4.120 0.000 0.000 0.297 159 V C 0.347 176.260 176.094 -0.303 0.000 1.058 159 V CA -1.176 60.987 62.300 -0.229 0.000 1.003 159 V CB 0.255 31.918 31.823 -0.268 0.000 1.236 159 V HN 0.342 nan 8.190 nan 0.000 0.436 160 L N 1.834 122.876 121.223 -0.301 0.000 2.417 160 L HA 0.503 4.843 4.340 0.000 0.000 0.268 160 L C 0.294 176.876 176.870 -0.480 0.000 1.158 160 L CA 0.006 54.698 54.840 -0.248 0.000 0.819 160 L CB 0.035 42.005 42.059 -0.148 0.000 1.112 160 L HN 0.755 nan 8.230 nan 0.000 0.458 161 H N 0.590 119.645 119.070 -0.025 0.000 2.943 161 H HA 0.481 5.037 4.556 0.000 0.000 0.323 161 H C -1.193 174.268 175.328 0.222 0.000 1.296 161 H CA -0.732 55.344 56.048 0.047 0.000 1.155 161 H CB 2.281 31.945 29.762 -0.163 0.000 1.882 161 H HN 0.452 nan 8.280 nan 0.000 0.553 162 S N 0.288 116.325 115.700 0.561 0.000 2.668 162 S HA 0.177 4.647 4.470 0.000 0.000 0.277 162 S C -1.856 173.069 174.600 0.542 0.000 1.170 162 S CA -0.654 57.822 58.200 0.460 0.000 0.994 162 S CB 0.624 63.981 63.200 0.262 0.000 1.051 162 S HN 0.485 nan 8.310 nan 0.000 0.484 163 W N 5.653 127.032 121.300 0.132 0.000 2.387 163 W HA 0.649 5.309 4.660 0.000 0.000 0.310 163 W C -0.171 176.267 176.519 -0.135 0.000 1.181 163 W CA -0.002 57.179 57.345 -0.273 0.000 1.333 163 W CB 0.517 29.696 29.460 -0.468 0.000 1.286 163 W HN 0.800 nan 8.180 nan 0.000 0.455 164 A N 4.365 126.936 122.820 -0.415 0.000 2.401 164 A HA 0.826 5.146 4.320 0.000 0.000 0.310 164 A C -1.750 175.531 177.584 -0.505 0.000 1.075 164 A CA -0.741 51.101 52.037 -0.325 0.000 0.746 164 A CB 1.855 20.791 19.000 -0.106 0.000 1.277 164 A HN 0.373 nan 8.150 nan 0.000 0.425 165 V N 3.836 123.530 119.914 -0.366 0.000 2.516 165 V HA 0.228 4.348 4.120 0.000 0.000 0.271 165 V C -2.083 173.928 176.094 -0.139 0.000 0.992 165 V CA -0.770 61.356 62.300 -0.290 0.000 0.857 165 V CB 1.368 32.972 31.823 -0.365 0.000 1.047 165 V HN 0.749 nan 8.190 nan 0.000 0.455 166 P HA -0.180 nan 4.420 nan 0.000 0.216 166 P C 1.765 179.048 177.300 -0.028 0.000 1.157 166 P CA 1.999 65.084 63.100 -0.024 0.000 0.880 166 P CB 0.211 31.922 31.700 0.018 0.000 0.791 167 S N -0.864 114.835 115.700 -0.002 0.000 2.419 167 S HA -0.115 4.355 4.470 0.000 0.000 0.235 167 S C 1.704 176.243 174.600 -0.101 0.000 1.019 167 S CA 1.115 59.312 58.200 -0.005 0.000 0.982 167 S CB -1.122 62.140 63.200 0.104 0.000 0.789 167 S HN 0.153 nan 8.310 nan 0.000 0.490 168 L N 0.708 121.854 121.223 -0.128 0.000 2.607 168 L HA 0.319 4.659 4.340 0.000 0.000 0.228 168 L C 1.475 178.275 176.870 -0.116 0.000 1.123 168 L CA 0.221 54.971 54.840 -0.150 0.000 0.890 168 L CB -0.259 41.704 42.059 -0.160 0.000 1.103 168 L HN 0.507 nan 8.230 nan 0.000 0.468 169 G N 1.213 109.946 108.800 -0.112 0.000 2.225 169 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 169 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 169 G C -0.159 174.700 174.900 -0.069 0.000 1.060 169 G CA -0.041 44.993 45.100 -0.110 0.000 0.833 169 G HN 0.230 nan 8.290 nan 0.000 0.498 170 L N -0.823 120.363 121.223 -0.060 0.000 2.346 170 L HA 0.860 5.200 4.340 0.000 0.000 0.274 170 L C 0.221 177.081 176.870 -0.017 0.000 1.007 170 L CA -0.983 53.845 54.840 -0.019 0.000 0.818 170 L CB 2.405 44.472 42.059 0.014 0.000 1.284 170 L HN 0.162 nan 8.230 nan 0.000 0.424 171 K N 1.563 121.984 120.400 0.036 0.000 2.610 171 K HA 0.407 4.727 4.320 0.000 0.000 0.274 171 K C -1.749 174.906 176.600 0.092 0.000 1.049 171 K CA -0.255 56.067 56.287 0.058 0.000 0.945 171 K CB 1.781 34.305 32.500 0.039 0.000 1.313 171 K HN 0.615 nan 8.250 nan 0.000 0.463 172 T N 2.850 117.493 114.554 0.149 0.000 2.881 172 T HA 0.225 4.575 4.350 0.000 0.000 0.291 172 T C -1.201 173.592 174.700 0.155 0.000 0.990 172 T CA -0.724 61.450 62.100 0.124 0.000 0.976 172 T CB 1.234 70.168 68.868 0.109 0.000 0.970 172 T HN 0.438 nan 8.240 nan 0.000 0.438 173 D N 2.506 122.974 120.400 0.113 0.000 2.414 173 D HA 0.414 5.054 4.640 0.000 0.000 0.242 173 D C 0.030 176.406 176.300 0.128 0.000 1.129 173 D CA 0.002 54.078 54.000 0.128 0.000 0.885 173 D CB 0.711 41.554 40.800 0.072 0.000 1.198 173 D HN 0.643 nan 8.370 nan 0.000 0.437 174 A N 2.936 125.863 122.820 0.179 0.000 2.322 174 A HA 0.502 4.822 4.320 0.000 0.000 0.327 174 A C -0.188 177.435 177.584 0.064 0.000 1.394 174 A CA -0.566 51.560 52.037 0.149 0.000 0.921 174 A CB -0.188 18.989 19.000 0.295 0.000 1.153 174 A HN 0.498 nan 8.150 nan 0.000 0.523 175 I N 4.793 125.370 120.570 0.013 0.000 2.378 175 I HA 0.343 4.513 4.170 0.000 0.000 0.291 175 I C -2.102 173.991 176.117 -0.041 0.000 0.992 175 I CA -2.421 58.867 61.300 -0.020 0.000 1.154 175 I CB 2.497 40.486 38.000 -0.019 0.000 1.315 175 I HN 0.438 nan 8.210 nan 0.000 0.448 176 P HA 0.068 nan 4.420 nan 0.000 0.267 176 P C 0.716 177.984 177.300 -0.053 0.000 1.205 176 P CA 0.528 63.588 63.100 -0.066 0.000 0.765 176 P CB 1.005 32.661 31.700 -0.073 0.000 0.828 177 G N 1.982 110.750 108.800 -0.052 0.000 2.176 177 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 177 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 177 G C 0.208 175.084 174.900 -0.040 0.000 0.979 177 G CA 0.030 45.105 45.100 -0.043 0.000 0.641 177 G HN 0.794 nan 8.290 nan 0.000 0.530 178 R N -0.727 119.748 120.500 -0.043 0.000 2.744 178 R HA 0.720 5.060 4.340 0.000 0.000 0.279 178 R C -1.543 174.729 176.300 -0.047 0.000 0.977 178 R CA -1.066 55.010 56.100 -0.039 0.000 0.906 178 R CB 1.156 31.437 30.300 -0.031 0.000 1.197 178 R HN 0.291 nan 8.270 nan 0.000 0.463 179 L N 4.043 125.237 121.223 -0.047 0.000 2.384 179 L HA 0.435 4.775 4.340 0.000 0.000 0.261 179 L C -1.359 175.477 176.870 -0.057 0.000 1.024 179 L CA -0.460 54.344 54.840 -0.060 0.000 0.899 179 L CB 0.954 42.977 42.059 -0.061 0.000 1.243 179 L HN 0.544 nan 8.230 nan 0.000 0.449 180 N N 3.146 121.812 118.700 -0.056 0.000 2.514 180 N HA 0.232 4.972 4.740 0.000 0.000 0.277 180 N C -0.701 174.768 175.510 -0.068 0.000 1.126 180 N CA -0.072 52.949 53.050 -0.048 0.000 0.978 180 N CB 1.390 39.861 38.487 -0.027 0.000 1.106 180 N HN 0.599 nan 8.380 nan 0.000 0.461 181 Q N 0.713 120.479 119.800 -0.058 0.000 2.274 181 Q HA 0.518 4.858 4.340 0.000 0.000 0.260 181 Q C -1.072 174.896 176.000 -0.052 0.000 0.974 181 Q CA -0.474 55.289 55.803 -0.067 0.000 0.876 181 Q CB 1.310 30.013 28.738 -0.058 0.000 1.297 181 Q HN 0.555 nan 8.270 nan 0.000 0.446 182 T N 1.133 115.650 114.554 -0.060 0.000 2.889 182 T HA 0.513 4.863 4.350 0.000 0.000 0.315 182 T C -1.322 173.353 174.700 -0.042 0.000 1.291 182 T CA -0.389 61.691 62.100 -0.034 0.000 1.028 182 T CB 1.648 70.518 68.868 0.004 0.000 1.235 182 T HN 0.730 nan 8.240 nan 0.000 0.491 183 T N 1.814 116.351 114.554 -0.029 0.000 2.855 183 T HA 0.756 5.106 4.350 0.000 0.000 0.281 183 T C -0.598 174.090 174.700 -0.019 0.000 1.007 183 T CA -0.833 61.248 62.100 -0.033 0.000 1.009 183 T CB 1.282 70.129 68.868 -0.034 0.000 0.983 183 T HN 0.651 nan 8.240 nan 0.000 0.455 184 L N 3.346 124.556 121.223 -0.023 0.000 2.362 184 L HA 0.828 5.168 4.340 0.000 0.000 0.271 184 L C -1.231 175.611 176.870 -0.047 0.000 1.002 184 L CA -1.046 53.782 54.840 -0.019 0.000 0.818 184 L CB 1.948 44.018 42.059 0.019 0.000 1.298 184 L HN 0.750 nan 8.230 nan 0.000 0.420 185 M N 4.637 124.198 119.600 -0.066 0.000 2.272 185 M HA 0.198 4.678 4.480 0.000 0.000 0.240 185 M C -1.508 174.730 176.300 -0.104 0.000 0.991 185 M CA -0.028 55.228 55.300 -0.073 0.000 1.008 185 M CB 1.524 34.091 32.600 -0.056 0.000 2.221 185 M HN 0.640 nan 8.290 nan 0.000 0.469 186 S N 1.558 117.186 115.700 -0.121 0.000 2.475 186 S HA 0.451 4.921 4.470 0.000 0.000 0.281 186 S C 0.885 175.422 174.600 -0.105 0.000 1.198 186 S CA -0.192 57.905 58.200 -0.171 0.000 1.063 186 S CB 0.899 63.970 63.200 -0.215 0.000 0.972 186 S HN 0.698 nan 8.310 nan 0.000 0.486 187 S N 4.366 120.006 115.700 -0.100 0.000 2.522 187 S HA 0.185 4.655 4.470 0.000 0.000 0.227 187 S C 0.573 175.161 174.600 -0.019 0.000 0.986 187 S CA 0.430 58.601 58.200 -0.048 0.000 0.929 187 S CB 0.017 63.194 63.200 -0.037 0.000 0.769 187 S HN 0.670 nan 8.310 nan 0.000 0.529 188 R N 0.606 121.097 120.500 -0.015 0.000 2.808 188 R HA 0.433 4.773 4.340 0.000 0.000 0.272 188 R C -3.073 173.295 176.300 0.113 0.000 0.995 188 R CA -2.159 53.972 56.100 0.053 0.000 0.917 188 R CB 1.146 31.503 30.300 0.096 0.000 1.217 188 R HN 0.012 nan 8.270 nan 0.000 0.471 189 P HA 0.392 nan 4.420 nan 0.000 0.276 189 P C -0.163 177.227 177.300 0.151 0.000 1.261 189 P CA -0.016 63.143 63.100 0.099 0.000 0.800 189 P CB 1.188 32.899 31.700 0.018 0.000 1.066 190 G N -0.924 107.903 108.800 0.046 0.000 2.346 190 G HA2 0.155 4.115 3.960 0.000 0.000 0.294 190 G HA3 0.155 4.115 3.960 0.000 0.000 0.294 190 G C -2.018 172.639 174.900 -0.406 0.000 1.294 190 G CA -0.857 44.130 45.100 -0.188 0.000 0.962 190 G HN 0.476 nan 8.290 nan 0.000 0.508 191 L N 0.162 120.986 121.223 -0.664 0.000 2.313 191 L HA 0.664 5.004 4.340 0.000 0.000 0.283 191 L C -1.069 175.251 176.870 -0.917 0.000 1.013 191 L CA -0.792 53.697 54.840 -0.585 0.000 0.816 191 L CB 1.701 43.586 42.059 -0.290 0.000 1.236 191 L HN 0.572 nan 8.230 nan 0.000 0.419 192 Y N 1.880 122.047 120.300 -0.223 0.000 2.361 192 Y HA 0.478 5.028 4.550 0.000 0.000 0.337 192 Y C -0.612 175.130 175.900 -0.264 0.000 0.965 192 Y CA -0.695 57.335 58.100 -0.118 0.000 1.091 192 Y CB 1.517 39.920 38.460 -0.094 0.000 1.182 192 Y HN 0.324 nan 8.280 nan 0.000 0.450 193 Y N 1.060 121.371 120.300 0.019 0.000 2.419 193 Y HA 0.833 5.383 4.550 0.000 0.000 0.328 193 Y C 0.714 176.563 175.900 -0.085 0.000 1.162 193 Y CA -0.899 57.178 58.100 -0.037 0.000 1.174 193 Y CB 2.187 40.632 38.460 -0.025 0.000 1.228 193 Y HN 0.717 nan 8.280 nan 0.000 0.473 194 G N 0.636 109.444 108.800 0.013 0.000 2.649 194 G HA2 0.630 4.590 3.960 0.000 0.000 0.290 194 G HA3 0.630 4.590 3.960 0.000 0.000 0.290 194 G C -2.079 172.794 174.900 -0.046 0.000 1.426 194 G CA -0.988 44.052 45.100 -0.100 0.000 0.794 194 G HN 0.472 nan 8.290 nan 0.000 0.483 195 Q N -1.028 118.750 119.800 -0.036 0.000 2.421 195 Q HA 0.417 4.757 4.340 0.000 0.000 0.280 195 Q C -0.756 175.323 176.000 0.132 0.000 1.085 195 Q CA -0.801 55.037 55.803 0.058 0.000 0.807 195 Q CB 2.917 31.662 28.738 0.012 0.000 1.405 195 Q HN 0.730 nan 8.270 nan 0.000 0.419 196 C N 1.381 120.865 119.300 0.305 0.000 2.517 196 C HA 0.073 4.533 4.460 0.000 0.000 0.403 196 C C 0.743 175.939 174.990 0.344 0.000 1.467 196 C CA 0.385 59.695 59.018 0.487 0.000 1.542 196 C CB -0.894 27.167 27.740 0.535 0.000 2.482 196 C HN 0.758 nan 8.230 nan 0.000 0.610 197 S N 3.455 119.376 115.700 0.367 0.000 2.537 197 S HA 0.254 4.724 4.470 0.000 0.000 0.246 197 S C -0.393 174.364 174.600 0.262 0.000 1.036 197 S CA -0.034 58.341 58.200 0.291 0.000 1.041 197 S CB -0.297 63.001 63.200 0.162 0.000 0.799 197 S HN 0.868 nan 8.310 nan 0.000 0.456 198 E N 1.428 121.793 120.200 0.275 0.000 2.307 198 E HA 0.298 4.648 4.350 0.000 0.000 0.280 198 E C -0.759 175.617 176.600 -0.373 0.000 0.900 198 E CA -0.453 55.944 56.400 -0.006 0.000 0.790 198 E CB 0.821 30.527 29.700 0.010 0.000 1.261 198 E HN 0.274 nan 8.360 nan 0.000 0.405 199 I N 5.019 125.200 120.570 -0.650 0.000 2.828 199 I HA -0.102 4.068 4.170 0.000 0.000 0.292 199 I C 0.452 176.297 176.117 -0.452 0.000 1.206 199 I CA 0.596 61.340 61.300 -0.926 0.000 1.420 199 I CB 0.122 37.852 38.000 -0.451 0.000 1.368 199 I HN 0.836 nan 8.210 nan 0.000 0.556 200 C N 5.018 124.141 119.300 -0.294 0.000 3.240 200 C HA 0.799 5.259 4.460 0.000 0.000 0.271 200 C C 0.701 175.860 174.990 0.281 0.000 1.534 200 C CA -0.001 58.968 59.018 -0.083 0.000 1.796 200 C CB -1.219 26.418 27.740 -0.171 0.000 2.892 200 C HN 1.205 nan 8.230 nan 0.000 0.566 201 G N 1.289 110.221 108.800 0.219 0.000 2.384 201 G HA2 0.021 3.981 3.960 0.000 0.000 0.204 201 G HA3 0.021 3.981 3.960 0.000 0.000 0.204 201 G C 0.559 175.511 174.900 0.088 0.000 1.237 201 G CA 0.008 45.289 45.100 0.301 0.000 1.060 201 G HN 0.340 nan 8.290 nan 0.000 0.514 202 S N 0.514 116.155 115.700 -0.097 0.000 2.381 202 S HA -0.177 4.293 4.470 0.000 0.000 0.230 202 S C 1.521 175.807 174.600 -0.524 0.000 1.052 202 S CA 2.070 60.048 58.200 -0.370 0.000 1.068 202 S CB -0.259 62.640 63.200 -0.501 0.000 0.918 202 S HN 0.627 nan 8.310 nan 0.000 0.448 203 N N 0.222 118.196 118.700 -1.209 0.000 2.380 203 N HA 0.146 4.886 4.740 0.000 0.000 0.255 203 N C 0.684 175.992 175.510 -0.337 0.000 1.158 203 N CA -0.015 52.614 53.050 -0.701 0.000 0.878 203 N CB 0.131 38.221 38.487 -0.660 0.000 1.138 203 N HN 0.457 nan 8.380 nan 0.000 0.509 204 H N 0.764 119.673 119.070 -0.268 0.000 2.390 204 H HA -0.001 4.555 4.556 0.000 0.000 0.298 204 H C 1.122 176.351 175.328 -0.164 0.000 1.106 204 H CA 1.842 57.865 56.048 -0.041 0.000 1.297 204 H CB 0.165 29.911 29.762 -0.026 0.000 1.375 204 H HN 0.017 nan 8.280 nan 0.000 0.509 205 S N -0.750 114.555 115.700 -0.658 0.000 2.561 205 S HA 0.025 4.495 4.470 0.000 0.000 0.225 205 S C 0.164 174.206 174.600 -0.929 0.000 0.977 205 S CA 0.413 58.031 58.200 -0.971 0.000 0.926 205 S CB -0.044 62.352 63.200 -1.341 0.000 0.769 205 S HN 0.429 nan 8.310 nan 0.000 0.533 206 F N 1.826 121.770 119.950 -0.009 0.000 2.831 206 F HA 0.441 4.968 4.527 0.000 0.000 0.355 206 F C 0.196 176.092 175.800 0.160 0.000 1.341 206 F CA -0.680 57.358 58.000 0.064 0.000 1.201 206 F CB 0.012 39.033 39.000 0.035 0.000 1.058 206 F HN 0.072 nan 8.300 nan 0.000 0.514 207 M N 0.611 120.384 119.600 0.288 0.000 2.400 207 M HA 0.465 4.945 4.480 0.000 0.000 0.241 207 M C -3.337 173.251 176.300 0.480 0.000 1.158 207 M CA -1.573 53.930 55.300 0.338 0.000 0.613 207 M CB 1.052 33.762 32.600 0.183 0.000 1.615 207 M HN -0.241 nan 8.290 nan 0.000 0.371 208 P HA 0.489 nan 4.420 nan 0.000 0.275 208 P C -0.805 176.692 177.300 0.328 0.000 1.266 208 P CA -0.098 63.202 63.100 0.333 0.000 0.793 208 P CB 1.493 33.352 31.700 0.266 0.000 1.074 209 I N -0.230 120.392 120.570 0.087 0.000 2.465 209 I HA 0.324 4.494 4.170 0.000 0.000 0.291 209 I C -0.539 175.506 176.117 -0.120 0.000 1.014 209 I CA -0.850 60.400 61.300 -0.083 0.000 1.093 209 I CB 2.210 39.882 38.000 -0.547 0.000 1.267 209 I HN -0.020 nan 8.210 nan 0.000 0.431 210 V N 6.933 126.774 119.914 -0.122 0.000 2.482 210 V HA 0.442 4.562 4.120 0.000 0.000 0.295 210 V C -0.289 175.660 176.094 -0.242 0.000 1.026 210 V CA -0.564 61.538 62.300 -0.330 0.000 0.856 210 V CB 1.783 33.381 31.823 -0.375 0.000 1.001 210 V HN 0.455 nan 8.190 nan 0.000 0.424 211 L N 3.944 125.026 121.223 -0.234 0.000 2.295 211 L HA 0.628 4.968 4.340 0.000 0.000 0.285 211 L C 0.113 176.911 176.870 -0.120 0.000 1.035 211 L CA -0.315 54.462 54.840 -0.106 0.000 0.806 211 L CB 1.732 43.796 42.059 0.008 0.000 1.214 211 L HN 0.698 nan 8.230 nan 0.000 0.426 212 E N 4.192 124.314 120.200 -0.129 0.000 2.102 212 E HA 0.308 4.658 4.350 0.000 0.000 0.263 212 E C -1.326 175.221 176.600 -0.090 0.000 0.894 212 E CA -0.694 55.618 56.400 -0.147 0.000 0.746 212 E CB 1.053 30.621 29.700 -0.220 0.000 1.129 212 E HN 0.416 nan 8.360 nan 0.000 0.416 213 L N 6.141 127.363 121.223 -0.001 0.000 2.257 213 L HA 0.375 4.715 4.340 0.000 0.000 0.290 213 L C 0.084 176.950 176.870 -0.005 0.000 1.044 213 L CA -0.461 54.394 54.840 0.026 0.000 0.810 213 L CB 0.585 42.722 42.059 0.130 0.000 1.193 213 L HN 0.469 nan 8.230 nan 0.000 0.425 214 V N 2.793 122.700 119.914 -0.011 0.000 3.141 214 V HA 0.734 4.854 4.120 0.000 0.000 0.312 214 V C -2.689 173.442 176.094 0.063 0.000 1.157 214 V CA -2.636 59.660 62.300 -0.008 0.000 1.041 214 V CB 2.000 33.816 31.823 -0.012 0.000 1.071 214 V HN 0.442 nan 8.190 nan 0.000 0.441 215 P HA 0.208 nan 4.420 nan 0.000 0.272 215 P C 0.695 178.141 177.300 0.242 0.000 1.223 215 P CA -0.215 62.982 63.100 0.162 0.000 0.784 215 P CB 0.641 32.474 31.700 0.221 0.000 0.923 216 L N 3.317 124.658 121.223 0.197 0.000 2.021 216 L HA -0.250 4.090 4.340 0.000 0.000 0.215 216 L C 1.937 178.974 176.870 0.278 0.000 1.074 216 L CA 2.127 57.115 54.840 0.247 0.000 0.760 216 L CB -0.883 41.282 42.059 0.175 0.000 0.889 216 L HN 0.230 nan 8.230 nan 0.000 0.433 217 K N -0.811 119.709 120.400 0.199 0.000 2.044 217 K HA -0.228 4.092 4.320 0.000 0.000 0.210 217 K C 2.180 178.827 176.600 0.078 0.000 1.049 217 K CA 2.228 58.573 56.287 0.097 0.000 0.927 217 K CB -0.764 31.741 32.500 0.008 0.000 0.713 217 K HN 0.500 nan 8.250 nan 0.000 0.443 218 Y N -0.716 119.654 120.300 0.117 0.000 2.314 218 Y HA -0.168 4.382 4.550 0.000 0.000 0.293 218 Y C 2.150 178.156 175.900 0.177 0.000 1.129 218 Y CA 0.893 59.064 58.100 0.117 0.000 1.201 218 Y CB -0.347 38.169 38.460 0.092 0.000 0.999 218 Y HN 0.024 nan 8.280 nan 0.000 0.541 219 F N 1.451 121.550 119.950 0.247 0.000 2.134 219 F HA -0.201 4.326 4.527 0.000 0.000 0.299 219 F C 1.914 177.875 175.800 0.270 0.000 1.097 219 F CA 1.754 59.896 58.000 0.235 0.000 1.264 219 F CB -0.430 38.679 39.000 0.182 0.000 1.001 219 F HN 0.037 nan 8.300 nan 0.000 0.479 220 E N 0.290 120.489 120.200 -0.002 0.000 2.077 220 E HA -0.219 4.131 4.350 0.000 0.000 0.193 220 E C 2.148 178.657 176.600 -0.151 0.000 0.989 220 E CA 1.564 57.869 56.400 -0.158 0.000 0.800 220 E CB -0.210 29.475 29.700 -0.026 0.000 0.746 220 E HN 0.439 nan 8.360 nan 0.000 0.452 221 K N -0.057 120.309 120.400 -0.057 0.000 2.148 221 K HA -0.174 4.146 4.320 0.000 0.000 0.204 221 K C 1.845 178.420 176.600 -0.042 0.000 1.050 221 K CA 1.176 57.428 56.287 -0.059 0.000 0.942 221 K CB -0.201 32.265 32.500 -0.056 0.000 0.724 221 K HN 0.244 nan 8.250 nan 0.000 0.446 222 W N 1.903 123.105 121.300 -0.163 0.000 2.358 222 W HA -0.169 4.491 4.660 0.000 0.000 0.303 222 W C 2.036 178.397 176.519 -0.263 0.000 1.208 222 W CA 1.588 58.831 57.345 -0.170 0.000 1.274 222 W CB -0.245 29.146 29.460 -0.116 0.000 1.138 222 W HN -0.120 nan 8.180 nan 0.000 0.515 223 S N 0.773 116.211 115.700 -0.437 0.000 2.359 223 S HA -0.233 4.237 4.470 0.000 0.000 0.224 223 S C 2.073 176.378 174.600 -0.491 0.000 1.035 223 S CA 1.725 59.531 58.200 -0.658 0.000 1.018 223 S CB -1.203 61.668 63.200 -0.548 0.000 0.876 223 S HN 0.439 nan 8.310 nan 0.000 0.448 224 A N 2.035 124.660 122.820 -0.325 0.000 1.859 224 A HA -0.180 4.140 4.320 0.000 0.000 0.217 224 A C 2.383 179.820 177.584 -0.246 0.000 1.198 224 A CA 2.450 54.351 52.037 -0.227 0.000 0.629 224 A CB -1.309 17.593 19.000 -0.164 0.000 0.830 224 A HN 0.668 nan 8.150 nan 0.000 0.446 225 S N -1.861 113.676 115.700 -0.272 0.000 2.469 225 S HA -0.080 4.390 4.470 0.000 0.000 0.238 225 S C 1.571 175.975 174.600 -0.327 0.000 0.998 225 S CA 1.737 59.788 58.200 -0.248 0.000 0.957 225 S CB -0.310 62.769 63.200 -0.201 0.000 0.764 225 S HN 0.355 nan 8.310 nan 0.000 0.514 226 M N 0.837 120.136 119.600 -0.501 0.000 2.495 226 M HA 0.470 4.950 4.480 0.000 0.000 0.237 226 M C 0.346 176.467 176.300 -0.297 0.000 1.131 226 M CA -0.094 54.889 55.300 -0.528 0.000 1.032 226 M CB -0.364 31.625 32.600 -1.019 0.000 1.513 226 M HN 0.289 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.086 121.223 -0.228 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.766 54.840 -0.124 0.000 0.813 227 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502