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 2vcv_1_O DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNGR GRMEPIRWLL AAAGVEFEEK FIGSAEDLGK LRNDGSLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYTEGMADLN DATA SEQUENCE EMILLLPLCR PEEKDAKIAL IKEKTKSRYF PAFEKVLQSH GQDYLVGNKL DATA SEQUENCE SRADISLVEL LYYVEELDSS LISNFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPADAKAL EEARKIFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.652 176.600 0.087 0.000 0.988 4 K CA 0.000 56.330 56.287 0.072 0.000 0.838 4 K CB 0.000 32.528 32.500 0.047 0.000 1.064 5 P HA -0.000 nan 4.420 nan 0.000 0.264 5 P C -1.212 176.138 177.300 0.083 0.000 1.193 5 P CA -0.073 63.090 63.100 0.105 0.000 0.763 5 P CB 0.462 32.232 31.700 0.116 0.000 0.810 6 K N 3.968 124.386 120.400 0.029 0.000 2.265 6 K HA 0.377 4.697 4.320 0.001 0.000 0.267 6 K C -0.844 175.663 176.600 -0.156 0.000 0.994 6 K CA -0.512 55.734 56.287 -0.069 0.000 0.860 6 K CB 0.358 32.793 32.500 -0.108 0.000 1.099 6 K HN 0.360 nan 8.250 nan 0.000 0.448 7 L N 5.232 126.346 121.223 -0.183 0.000 2.264 7 L HA 0.355 4.695 4.340 0.001 0.000 0.289 7 L C -0.073 176.644 176.870 -0.255 0.000 1.044 7 L CA -0.884 53.863 54.840 -0.155 0.000 0.807 7 L CB 0.811 42.798 42.059 -0.119 0.000 1.192 7 L HN 0.560 nan 8.230 nan 0.000 0.425 8 H N 4.094 123.216 119.070 0.086 0.000 2.597 8 H HA 0.466 5.021 4.556 -0.002 0.000 0.303 8 H C -1.238 174.298 175.328 0.346 0.000 1.057 8 H CA -0.210 55.930 56.048 0.153 0.000 1.261 8 H CB 1.431 31.271 29.762 0.129 0.000 1.397 8 H HN 0.518 nan 8.280 nan 0.000 0.461 9 Y N 2.433 122.896 120.300 0.270 0.000 2.741 9 Y HA 0.123 4.674 4.550 0.003 0.000 0.339 9 Y C -1.046 175.154 175.900 0.500 0.000 1.226 9 Y CA -1.655 56.678 58.100 0.388 0.000 1.072 9 Y CB 0.923 39.565 38.460 0.303 0.000 1.331 9 Y HN 0.415 nan 8.280 nan 0.000 0.453 10 F N 1.592 121.557 119.950 0.024 0.000 2.399 10 F HA 0.399 4.923 4.527 -0.004 0.000 0.313 10 F C 0.225 176.211 175.800 0.311 0.000 1.202 10 F CA -0.797 57.282 58.000 0.130 0.000 1.192 10 F CB 0.351 39.334 39.000 -0.028 0.000 1.256 10 F HN 0.441 nan 8.300 nan 0.000 0.558 11 N N 1.395 119.931 118.700 -0.273 0.000 2.605 11 N HA 0.456 5.197 4.740 0.001 0.000 0.258 11 N C -0.469 174.574 175.510 -0.779 0.000 1.156 11 N CA 0.467 53.116 53.050 -0.669 0.000 1.008 11 N CB -0.197 37.757 38.487 -0.889 0.000 1.354 11 N HN 1.105 nan 8.380 nan 0.000 0.509 12 G N 1.724 110.041 108.800 -0.805 0.000 2.338 12 G HA2 0.112 4.072 3.960 0.001 0.000 0.295 12 G HA3 0.112 4.072 3.960 0.001 0.000 0.295 12 G C 0.392 175.148 174.900 -0.239 0.000 1.461 12 G CA -0.698 44.000 45.100 -0.671 0.000 0.817 12 G HN 0.365 nan 8.290 nan 0.000 0.556 13 R N -0.022 120.482 120.500 0.007 0.000 2.126 13 R HA 0.213 4.553 4.340 0.001 0.000 0.224 13 R C 2.229 178.683 176.300 0.258 0.000 1.128 13 R CA 2.063 58.244 56.100 0.134 0.000 0.895 13 R CB -0.891 29.464 30.300 0.091 0.000 0.817 13 R HN 1.676 nan 8.270 nan 0.000 0.435 14 G N 0.320 109.331 108.800 0.350 0.000 2.614 14 G HA2 -0.395 3.565 3.960 0.001 0.000 0.303 14 G HA3 -0.395 3.565 3.960 0.001 0.000 0.303 14 G C 0.458 175.465 174.900 0.178 0.000 1.270 14 G CA 0.831 46.187 45.100 0.428 0.000 0.988 14 G HN 0.453 nan 8.290 nan 0.000 0.551 15 R N -0.612 119.953 120.500 0.108 0.000 2.276 15 R HA 0.219 4.560 4.340 0.001 0.000 0.196 15 R C 2.492 178.658 176.300 -0.223 0.000 0.961 15 R CA 1.060 57.126 56.100 -0.056 0.000 1.024 15 R CB -0.089 30.196 30.300 -0.026 0.000 0.940 15 R HN 0.437 nan 8.270 nan 0.000 0.480 16 M N 1.008 120.290 119.600 -0.530 0.000 2.447 16 M HA -0.015 4.465 4.480 0.001 0.000 0.264 16 M C 1.764 177.967 176.300 -0.161 0.000 1.095 16 M CA 1.465 56.468 55.300 -0.495 0.000 1.125 16 M CB 0.190 32.258 32.600 -0.887 0.000 1.389 16 M HN -0.142 nan 8.290 nan 0.000 0.459 17 E N 0.563 120.755 120.200 -0.014 0.000 2.085 17 E HA -0.140 4.210 4.350 0.001 0.000 0.194 17 E C -0.939 175.818 176.600 0.260 0.000 0.994 17 E CA 1.906 58.429 56.400 0.205 0.000 0.801 17 E CB -1.308 28.589 29.700 0.328 0.000 0.743 17 E HN 0.345 nan 8.360 nan 0.000 0.453 18 P HA -0.110 nan 4.420 nan 0.000 0.219 18 P C 1.022 178.328 177.300 0.010 0.000 1.146 18 P CA 1.195 64.318 63.100 0.039 0.000 0.808 18 P CB -0.025 31.649 31.700 -0.044 0.000 0.779 19 I N -1.020 119.518 120.570 -0.052 0.000 2.353 19 I HA -0.189 3.982 4.170 0.001 0.000 0.248 19 I C 2.522 178.496 176.117 -0.238 0.000 1.119 19 I CA 1.246 62.464 61.300 -0.136 0.000 1.417 19 I CB -0.391 37.513 38.000 -0.161 0.000 1.078 19 I HN -0.132 nan 8.210 nan 0.000 0.421 20 R N -0.167 120.221 120.500 -0.187 0.000 2.073 20 R HA -0.183 4.158 4.340 0.001 0.000 0.234 20 R C 2.144 178.187 176.300 -0.429 0.000 1.134 20 R CA 1.803 57.745 56.100 -0.262 0.000 0.952 20 R CB -0.469 29.925 30.300 0.157 0.000 0.850 20 R HN 0.316 nan 8.270 nan 0.000 0.433 21 W N 0.906 121.935 121.300 -0.451 0.000 2.333 21 W HA -0.201 4.462 4.660 0.006 0.000 0.316 21 W C 2.128 178.342 176.519 -0.509 0.000 1.215 21 W CA 0.899 57.855 57.345 -0.648 0.000 1.278 21 W CB -0.673 28.653 29.460 -0.225 0.000 1.154 21 W HN 0.070 nan 8.180 nan 0.000 0.486 22 L N -0.031 121.147 121.223 -0.075 0.000 2.017 22 L HA -0.171 4.170 4.340 0.001 0.000 0.208 22 L C 2.167 178.924 176.870 -0.189 0.000 1.073 22 L CA 1.855 56.632 54.840 -0.106 0.000 0.745 22 L CB -1.197 40.810 42.059 -0.087 0.000 0.894 22 L HN -0.003 nan 8.230 nan 0.000 0.432 23 L N -0.937 120.133 121.223 -0.255 0.000 1.994 23 L HA -0.209 4.132 4.340 0.001 0.000 0.208 23 L C 2.666 179.419 176.870 -0.196 0.000 1.071 23 L CA 1.367 56.053 54.840 -0.257 0.000 0.745 23 L CB -0.939 40.925 42.059 -0.324 0.000 0.892 23 L HN 0.362 nan 8.230 nan 0.000 0.431 24 A N -0.041 122.637 122.820 -0.237 0.000 1.883 24 A HA -0.234 4.087 4.320 0.001 0.000 0.217 24 A C 2.510 179.950 177.584 -0.240 0.000 1.186 24 A CA 1.954 53.839 52.037 -0.253 0.000 0.624 24 A CB -0.868 17.751 19.000 -0.636 0.000 0.822 24 A HN 0.434 nan 8.150 nan 0.000 0.444 25 A N -0.230 122.430 122.820 -0.268 0.000 1.940 25 A HA 0.134 4.455 4.320 0.001 0.000 0.219 25 A C 2.416 179.933 177.584 -0.111 0.000 1.176 25 A CA 2.066 54.024 52.037 -0.131 0.000 0.631 25 A CB -0.957 18.012 19.000 -0.053 0.000 0.814 25 A HN 1.184 nan 8.150 nan 0.000 0.446 26 A N -1.702 121.021 122.820 -0.163 0.000 2.172 26 A HA 0.340 4.660 4.320 0.001 0.000 0.216 26 A C 1.906 179.366 177.584 -0.207 0.000 1.154 26 A CA 1.430 53.345 52.037 -0.203 0.000 0.701 26 A CB -1.083 17.690 19.000 -0.379 0.000 0.789 26 A HN 2.014 nan 8.150 nan 0.000 0.465 27 G N -1.761 106.940 108.800 -0.165 0.000 2.160 27 G HA2 -0.154 3.806 3.960 0.001 0.000 0.244 27 G HA3 -0.154 3.806 3.960 0.001 0.000 0.244 27 G C -0.017 174.799 174.900 -0.140 0.000 1.022 27 G CA 0.136 45.165 45.100 -0.120 0.000 0.741 27 G HN 0.862 nan 8.290 nan 0.000 0.508 28 V N 0.434 120.235 119.914 -0.188 0.000 2.370 28 V HA 0.402 4.522 4.120 0.001 0.000 0.279 28 V C 0.650 176.743 176.094 -0.001 0.000 1.029 28 V CA -0.681 61.519 62.300 -0.166 0.000 0.870 28 V CB 1.608 33.200 31.823 -0.384 0.000 0.984 28 V HN 0.419 nan 8.190 nan 0.000 0.451 29 E N 4.325 124.515 120.200 -0.015 0.000 2.316 29 E HA 0.470 4.820 4.350 0.001 0.000 0.275 29 E C -0.809 175.824 176.600 0.055 0.000 1.029 29 E CA -0.032 56.338 56.400 -0.050 0.000 0.871 29 E CB 0.761 30.416 29.700 -0.075 0.000 1.022 29 E HN 0.589 nan 8.360 nan 0.000 0.418 30 F N -0.017 119.902 119.950 -0.052 0.000 2.629 30 F HA 0.583 5.115 4.527 0.008 0.000 0.316 30 F C -0.562 175.204 175.800 -0.058 0.000 1.081 30 F CA -1.149 56.821 58.000 -0.050 0.000 0.954 30 F CB 1.162 40.129 39.000 -0.055 0.000 1.337 30 F HN 0.196 nan 8.300 nan 0.000 0.474 31 E N 0.444 120.734 120.200 0.150 0.000 2.221 31 E HA 0.439 4.789 4.350 0.001 0.000 0.268 31 E C -1.426 175.187 176.600 0.023 0.000 0.933 31 E CA -1.080 55.325 56.400 0.009 0.000 0.809 31 E CB 2.485 32.160 29.700 -0.042 0.000 1.190 31 E HN 0.627 nan 8.360 nan 0.000 0.406 32 E N 1.571 121.679 120.200 -0.154 0.000 2.210 32 E HA 0.244 4.594 4.350 0.001 0.000 0.266 32 E C -0.941 175.294 176.600 -0.608 0.000 0.883 32 E CA -0.677 55.471 56.400 -0.420 0.000 0.761 32 E CB 2.292 31.605 29.700 -0.645 0.000 1.156 32 E HN 0.179 nan 8.360 nan 0.000 0.412 33 K N 3.971 124.042 120.400 -0.548 0.000 2.389 33 K HA 0.271 4.592 4.320 0.001 0.000 0.261 33 K C -1.307 175.152 176.600 -0.235 0.000 1.014 33 K CA -0.534 55.541 56.287 -0.353 0.000 0.920 33 K CB 0.399 32.801 32.500 -0.164 0.000 1.149 33 K HN 0.258 nan 8.250 nan 0.000 0.444 34 F N 5.174 125.176 119.950 0.086 0.000 2.445 34 F HA 0.275 4.801 4.527 -0.002 0.000 0.359 34 F C 0.624 176.490 175.800 0.110 0.000 1.101 34 F CA -0.678 57.387 58.000 0.108 0.000 1.177 34 F CB 0.402 39.448 39.000 0.077 0.000 1.110 34 F HN 0.312 nan 8.300 nan 0.000 0.522 35 I N 3.454 124.213 120.570 0.314 0.000 2.581 35 I HA 0.075 4.246 4.170 0.001 0.000 0.285 35 I C 1.326 177.531 176.117 0.148 0.000 1.129 35 I CA 0.475 61.882 61.300 0.179 0.000 1.397 35 I CB 0.424 38.492 38.000 0.113 0.000 1.399 35 I HN 0.893 nan 8.210 nan 0.000 0.537 36 G N 4.349 113.204 108.800 0.092 0.000 2.709 36 G HA2 0.104 4.065 3.960 0.001 0.000 0.208 36 G HA3 0.104 4.065 3.960 0.001 0.000 0.208 36 G C 0.377 175.271 174.900 -0.011 0.000 1.129 36 G CA 0.353 45.489 45.100 0.060 0.000 0.793 36 G HN 0.617 nan 8.290 nan 0.000 0.524 37 S N -1.763 113.912 115.700 -0.043 0.000 2.651 37 S HA 0.651 5.121 4.470 0.001 0.000 0.279 37 S C 1.016 175.543 174.600 -0.122 0.000 1.148 37 S CA 0.200 58.354 58.200 -0.077 0.000 0.837 37 S CB 1.551 64.727 63.200 -0.040 0.000 1.138 37 S HN 0.538 nan 8.310 nan 0.000 0.478 38 A N 0.233 122.978 122.820 -0.126 0.000 2.131 38 A HA -0.042 4.279 4.320 0.001 0.000 0.220 38 A C 1.599 179.140 177.584 -0.072 0.000 1.158 38 A CA 1.846 53.811 52.037 -0.121 0.000 0.665 38 A CB -0.912 18.034 19.000 -0.091 0.000 0.795 38 A HN 0.843 nan 8.150 nan 0.000 0.460 39 E N -0.482 119.688 120.200 -0.051 0.000 2.190 39 E HA -0.021 4.330 4.350 0.001 0.000 0.191 39 E C 1.361 177.952 176.600 -0.014 0.000 0.978 39 E CA 0.643 57.028 56.400 -0.025 0.000 0.839 39 E CB -0.092 29.598 29.700 -0.017 0.000 0.787 39 E HN 0.431 nan 8.360 nan 0.000 0.473 40 D N 0.096 120.488 120.400 -0.014 0.000 2.178 40 D HA -0.113 4.527 4.640 0.001 0.000 0.201 40 D C 1.725 178.034 176.300 0.015 0.000 0.980 40 D CA 0.510 54.517 54.000 0.012 0.000 0.842 40 D CB 0.033 40.854 40.800 0.033 0.000 0.948 40 D HN 0.082 nan 8.370 nan 0.000 0.472 41 L N 0.463 121.679 121.223 -0.012 0.000 2.093 41 L HA 0.053 4.394 4.340 0.001 0.000 0.208 41 L C 2.181 179.063 176.870 0.020 0.000 1.085 41 L CA 1.745 56.591 54.840 0.010 0.000 0.755 41 L CB -0.859 41.187 42.059 -0.022 0.000 0.904 41 L HN 0.036 nan 8.230 nan 0.000 0.435 42 G N -0.692 108.111 108.800 0.006 0.000 2.476 42 G HA2 -0.391 3.570 3.960 0.001 0.000 0.218 42 G HA3 -0.391 3.570 3.960 0.001 0.000 0.218 42 G C 1.749 176.653 174.900 0.007 0.000 1.164 42 G CA 1.033 46.138 45.100 0.008 0.000 0.768 42 G HN 0.430 nan 8.290 nan 0.000 0.560 43 K N -0.166 120.237 120.400 0.005 0.000 2.211 43 K HA 0.125 4.446 4.320 0.001 0.000 0.203 43 K C 2.498 179.092 176.600 -0.010 0.000 1.050 43 K CA 0.469 56.757 56.287 0.001 0.000 0.945 43 K CB -0.193 32.311 32.500 0.007 0.000 0.732 43 K HN 0.360 nan 8.250 nan 0.000 0.451 44 L N 0.083 121.298 121.223 -0.013 0.000 2.027 44 L HA -0.143 4.198 4.340 0.001 0.000 0.206 44 L C 2.591 179.444 176.870 -0.028 0.000 1.074 44 L CA 1.244 56.058 54.840 -0.043 0.000 0.745 44 L CB -0.375 41.656 42.059 -0.046 0.000 0.898 44 L HN 0.121 nan 8.230 nan 0.000 0.433 45 R N 0.359 120.858 120.500 -0.002 0.000 2.083 45 R HA -0.166 4.175 4.340 0.001 0.000 0.237 45 R C 2.027 178.323 176.300 -0.007 0.000 1.137 45 R CA 2.154 58.257 56.100 0.004 0.000 0.951 45 R CB -0.405 29.908 30.300 0.022 0.000 0.851 45 R HN 0.468 nan 8.270 nan 0.000 0.434 46 N N -0.164 118.532 118.700 -0.006 0.000 2.331 46 N HA -0.096 4.644 4.740 0.001 0.000 0.180 46 N C 0.493 175.995 175.510 -0.014 0.000 1.019 46 N CA 0.920 53.966 53.050 -0.007 0.000 0.881 46 N CB 0.155 38.640 38.487 -0.003 0.000 0.972 46 N HN 0.157 nan 8.380 nan 0.000 0.435 47 D N -0.718 119.670 120.400 -0.020 0.000 2.340 47 D HA 0.149 4.790 4.640 0.001 0.000 0.220 47 D C 0.914 177.194 176.300 -0.033 0.000 1.039 47 D CA 0.272 54.257 54.000 -0.024 0.000 0.866 47 D CB 0.087 40.871 40.800 -0.026 0.000 0.913 47 D HN 0.249 nan 8.370 nan 0.000 0.523 48 G N 0.236 109.015 108.800 -0.036 0.000 2.160 48 G HA2 -0.315 3.645 3.960 0.001 0.000 0.244 48 G HA3 -0.315 3.645 3.960 0.001 0.000 0.244 48 G C 1.167 176.031 174.900 -0.061 0.000 1.022 48 G CA 0.520 45.592 45.100 -0.046 0.000 0.741 48 G HN 0.293 nan 8.290 nan 0.000 0.508 49 S N -0.791 114.869 115.700 -0.067 0.000 2.558 49 S HA 0.305 4.776 4.470 0.001 0.000 0.217 49 S C 0.883 175.435 174.600 -0.079 0.000 0.975 49 S CA 0.352 58.500 58.200 -0.087 0.000 0.912 49 S CB 0.092 63.212 63.200 -0.133 0.000 0.776 49 S HN 0.516 nan 8.310 nan 0.000 0.526 50 L N 1.572 122.758 121.223 -0.062 0.000 2.366 50 L HA 0.421 4.761 4.340 0.001 0.000 0.266 50 L C 0.907 177.723 176.870 -0.090 0.000 1.010 50 L CA -0.228 54.589 54.840 -0.038 0.000 0.879 50 L CB 1.013 43.082 42.059 0.018 0.000 1.228 50 L HN 0.138 nan 8.230 nan 0.000 0.439 51 M N 2.315 121.804 119.600 -0.186 0.000 2.103 51 M HA -0.215 4.266 4.480 0.001 0.000 0.255 51 M C 0.424 176.395 176.300 -0.548 0.000 1.074 51 M CA 2.498 57.529 55.300 -0.449 0.000 1.090 51 M CB 0.081 32.258 32.600 -0.706 0.000 1.325 51 M HN 0.478 nan 8.290 nan 0.000 0.403 52 F N 0.255 120.215 119.950 0.016 0.000 2.708 52 F HA 0.299 4.836 4.527 0.018 0.000 0.300 52 F C 0.648 176.465 175.800 0.029 0.000 1.118 52 F CA -0.268 57.743 58.000 0.019 0.000 1.307 52 F CB -0.245 38.765 39.000 0.017 0.000 0.986 52 F HN 0.292 nan 8.300 nan 0.000 0.522 53 Q N -1.025 118.847 119.800 0.120 0.000 2.362 53 Q HA -0.267 4.073 4.340 0.001 0.000 0.220 53 Q C -0.113 175.969 176.000 0.137 0.000 0.713 53 Q CA 1.019 56.884 55.803 0.104 0.000 1.345 53 Q CB -1.602 27.194 28.738 0.097 0.000 1.570 53 Q HN 0.562 nan 8.270 nan 0.000 0.701 54 Q N 0.129 120.027 119.800 0.163 0.000 2.359 54 Q HA 0.713 5.054 4.340 0.001 0.000 0.275 54 Q C -0.229 175.885 176.000 0.191 0.000 1.082 54 Q CA -0.567 55.337 55.803 0.170 0.000 0.849 54 Q CB 2.503 31.324 28.738 0.137 0.000 1.377 54 Q HN 0.144 nan 8.270 nan 0.000 0.452 55 V N -2.283 117.774 119.914 0.239 0.000 3.096 55 V HA 0.642 4.762 4.120 0.001 0.000 0.319 55 V C -2.526 173.758 176.094 0.315 0.000 1.103 55 V CA -2.727 59.763 62.300 0.315 0.000 1.016 55 V CB 0.641 32.746 31.823 0.470 0.000 1.090 55 V HN 0.591 nan 8.190 nan 0.000 0.449 56 P HA 0.146 nan 4.420 nan 0.000 0.263 56 P C -0.613 176.799 177.300 0.186 0.000 1.175 56 P CA 0.397 63.621 63.100 0.207 0.000 0.761 56 P CB 0.155 31.843 31.700 -0.020 0.000 0.794 57 M N 3.432 123.164 119.600 0.220 0.000 2.393 57 M HA 0.387 4.867 4.480 0.001 0.000 0.299 57 M C -1.827 174.595 176.300 0.203 0.000 1.103 57 M CA -0.875 54.532 55.300 0.179 0.000 0.910 57 M CB 2.286 34.975 32.600 0.148 0.000 1.659 57 M HN -0.024 nan 8.290 nan 0.000 0.445 58 V N 4.302 124.292 119.914 0.127 0.000 2.483 58 V HA 0.356 4.476 4.120 0.001 0.000 0.297 58 V C -0.447 175.700 176.094 0.088 0.000 1.027 58 V CA -0.748 61.611 62.300 0.098 0.000 0.855 58 V CB 1.914 33.753 31.823 0.026 0.000 0.995 58 V HN 0.784 nan 8.190 nan 0.000 0.424 59 E N 5.031 125.308 120.200 0.128 0.000 2.070 59 E HA 0.534 4.884 4.350 0.001 0.000 0.282 59 E C -0.729 175.904 176.600 0.056 0.000 1.104 59 E CA 0.006 56.460 56.400 0.089 0.000 0.876 59 E CB 1.588 31.374 29.700 0.145 0.000 1.055 59 E HN 0.566 nan 8.360 nan 0.000 0.401 60 I N 2.454 123.035 120.570 0.019 0.000 2.644 60 I HA 0.093 4.263 4.170 0.001 0.000 0.291 60 I C -1.194 174.922 176.117 -0.002 0.000 1.180 60 I CA -0.551 60.773 61.300 0.041 0.000 1.040 60 I CB 1.614 39.669 38.000 0.091 0.000 1.255 60 I HN 0.357 nan 8.210 nan 0.000 0.422 61 D N 5.902 126.335 120.400 0.054 0.000 2.692 61 D HA -0.196 4.444 4.640 0.001 0.000 0.233 61 D C 1.008 177.304 176.300 -0.005 0.000 1.172 61 D CA 1.736 55.764 54.000 0.047 0.000 0.636 61 D CB -1.147 39.722 40.800 0.115 0.000 1.028 61 D HN 1.232 nan 8.370 nan 0.000 0.419 62 G N -1.425 107.373 108.800 -0.004 0.000 2.184 62 G HA2 -0.372 3.589 3.960 0.001 0.000 0.264 62 G HA3 -0.372 3.589 3.960 0.001 0.000 0.264 62 G C 0.413 175.290 174.900 -0.040 0.000 0.975 62 G CA 0.797 45.888 45.100 -0.015 0.000 0.642 62 G HN 0.476 nan 8.290 nan 0.000 0.536 63 M N -0.406 119.150 119.600 -0.073 0.000 2.478 63 M HA 0.510 4.990 4.480 0.001 0.000 0.327 63 M C 0.260 176.520 176.300 -0.065 0.000 1.187 63 M CA -0.364 54.878 55.300 -0.098 0.000 1.022 63 M CB 1.616 34.103 32.600 -0.189 0.000 1.629 63 M HN -0.045 nan 8.290 nan 0.000 0.461 64 K N 2.717 123.082 120.400 -0.059 0.000 2.423 64 K HA 0.468 4.788 4.320 0.001 0.000 0.234 64 K C -1.316 175.260 176.600 -0.040 0.000 1.051 64 K CA -0.186 56.080 56.287 -0.035 0.000 1.021 64 K CB 0.574 33.049 32.500 -0.043 0.000 1.474 64 K HN 0.577 nan 8.250 nan 0.000 0.474 65 L N 3.809 125.011 121.223 -0.036 0.000 2.290 65 L HA 0.273 4.613 4.340 0.001 0.000 0.284 65 L C 0.268 177.153 176.870 0.025 0.000 1.078 65 L CA -0.634 54.188 54.840 -0.030 0.000 0.815 65 L CB 0.961 42.977 42.059 -0.070 0.000 1.162 65 L HN 0.278 nan 8.230 nan 0.000 0.435 66 V N 1.247 121.193 119.914 0.052 0.000 3.234 66 V HA 0.606 4.726 4.120 0.001 0.000 0.317 66 V C -0.878 175.289 176.094 0.121 0.000 1.147 66 V CA -0.761 61.601 62.300 0.104 0.000 1.037 66 V CB 1.729 33.641 31.823 0.149 0.000 1.148 66 V HN 0.801 nan 8.190 nan 0.000 0.455 67 Q N 0.143 120.018 119.800 0.124 0.000 2.584 67 Q HA -0.133 4.208 4.340 0.001 0.000 0.235 67 Q C 0.911 176.935 176.000 0.040 0.000 1.360 67 Q CA 0.882 56.732 55.803 0.078 0.000 0.626 67 Q CB -1.708 27.084 28.738 0.090 0.000 0.753 67 Q HN 1.202 nan 8.270 nan 0.000 0.316 68 T N 1.867 116.429 114.554 0.013 0.000 2.624 68 T HA -0.256 4.094 4.350 0.001 0.000 0.268 68 T C 1.717 176.412 174.700 -0.008 0.000 1.041 68 T CA 1.941 64.033 62.100 -0.013 0.000 1.159 68 T CB 0.002 68.850 68.868 -0.033 0.000 0.863 68 T HN 0.441 nan 8.240 nan 0.000 0.434 69 R N 0.616 121.115 120.500 -0.002 0.000 2.096 69 R HA 0.014 4.354 4.340 0.001 0.000 0.235 69 R C 2.855 179.171 176.300 0.027 0.000 1.127 69 R CA 1.217 57.319 56.100 0.003 0.000 0.968 69 R CB -0.491 29.812 30.300 0.006 0.000 0.861 69 R HN 0.418 nan 8.270 nan 0.000 0.440 70 A N 1.126 123.973 122.820 0.045 0.000 1.902 70 A HA -0.155 4.165 4.320 0.001 0.000 0.217 70 A C 2.111 179.745 177.584 0.084 0.000 1.181 70 A CA 1.259 53.339 52.037 0.071 0.000 0.623 70 A CB -0.440 18.604 19.000 0.073 0.000 0.818 70 A HN 0.188 nan 8.150 nan 0.000 0.443 71 I N -0.519 120.085 120.570 0.057 0.000 2.179 71 I HA -0.248 3.923 4.170 0.001 0.000 0.242 71 I C 2.389 178.550 176.117 0.074 0.000 1.088 71 I CA 1.104 62.443 61.300 0.064 0.000 1.357 71 I CB -0.309 37.705 38.000 0.023 0.000 1.051 71 I HN 0.276 nan 8.210 nan 0.000 0.409 72 L N 0.332 121.563 121.223 0.014 0.000 2.056 72 L HA -0.193 4.147 4.340 0.001 0.000 0.207 72 L C 2.289 179.121 176.870 -0.063 0.000 1.078 72 L CA 1.145 55.964 54.840 -0.036 0.000 0.749 72 L CB -0.678 41.335 42.059 -0.076 0.000 0.901 72 L HN 0.290 nan 8.230 nan 0.000 0.433 73 N N -0.604 118.079 118.700 -0.029 0.000 2.120 73 N HA -0.247 4.493 4.740 0.001 0.000 0.188 73 N C 1.696 177.258 175.510 0.088 0.000 1.024 73 N CA 1.304 54.347 53.050 -0.012 0.000 0.852 73 N CB -0.449 38.115 38.487 0.129 0.000 1.003 73 N HN 0.306 nan 8.380 nan 0.000 0.424 74 Y N 1.292 121.604 120.300 0.021 0.000 2.163 74 Y HA -0.038 4.508 4.550 -0.006 0.000 0.288 74 Y C 2.127 178.034 175.900 0.012 0.000 1.136 74 Y CA 1.289 59.403 58.100 0.024 0.000 1.147 74 Y CB -0.378 38.092 38.460 0.017 0.000 0.987 74 Y HN -0.028 nan 8.280 nan 0.000 0.509 75 I N 0.028 120.647 120.570 0.081 0.000 2.179 75 I HA -0.354 3.817 4.170 0.001 0.000 0.242 75 I C 2.686 178.833 176.117 0.049 0.000 1.088 75 I CA 1.323 62.685 61.300 0.104 0.000 1.357 75 I CB -0.830 37.265 38.000 0.158 0.000 1.051 75 I HN 0.319 nan 8.210 nan 0.000 0.409 76 A N 0.086 122.879 122.820 -0.045 0.000 1.883 76 A HA -0.231 4.090 4.320 0.001 0.000 0.217 76 A C 2.496 180.078 177.584 -0.005 0.000 1.186 76 A CA 2.433 54.417 52.037 -0.088 0.000 0.624 76 A CB -0.865 17.910 19.000 -0.375 0.000 0.822 76 A HN 0.399 nan 8.150 nan 0.000 0.444 77 S N -0.636 115.080 115.700 0.028 0.000 2.356 77 S HA -0.164 4.306 4.470 0.001 0.000 0.223 77 S C 2.021 176.511 174.600 -0.183 0.000 1.032 77 S CA 1.661 59.873 58.200 0.019 0.000 1.005 77 S CB -0.268 62.940 63.200 0.013 0.000 0.867 77 S HN 0.697 nan 8.310 nan 0.000 0.449 78 K N 0.174 120.324 120.400 -0.416 0.000 2.097 78 K HA -0.117 4.204 4.320 0.001 0.000 0.206 78 K C 0.566 176.790 176.600 -0.626 0.000 1.049 78 K CA 1.340 57.231 56.287 -0.661 0.000 0.933 78 K CB -0.141 31.722 32.500 -1.061 0.000 0.717 78 K HN 0.400 nan 8.250 nan 0.000 0.442 79 Y N 0.704 120.937 120.300 -0.112 0.000 2.658 79 Y HA 0.271 4.819 4.550 -0.003 0.000 0.276 79 Y C -0.576 175.290 175.900 -0.057 0.000 1.167 79 Y CA -0.410 57.646 58.100 -0.073 0.000 1.230 79 Y CB -0.450 37.971 38.460 -0.066 0.000 1.144 79 Y HN 0.169 nan 8.280 nan 0.000 0.529 80 N N 0.355 119.068 118.700 0.021 0.000 2.740 80 N HA -0.217 4.523 4.740 0.001 0.000 0.248 80 N C -0.429 175.099 175.510 0.030 0.000 1.062 80 N CA 0.386 53.446 53.050 0.016 0.000 0.704 80 N CB -1.398 37.089 38.487 0.000 0.000 0.968 80 N HN 0.384 nan 8.380 nan 0.000 0.547 81 L N -0.400 120.852 121.223 0.049 0.000 3.110 81 L HA 0.217 4.558 4.340 0.001 0.000 0.266 81 L C 0.045 176.950 176.870 0.059 0.000 1.257 81 L CA -0.111 54.744 54.840 0.025 0.000 1.038 81 L CB 0.195 42.254 42.059 -0.000 0.000 1.395 81 L HN 0.278 nan 8.230 nan 0.000 0.566 82 Y N 0.763 121.039 120.300 -0.040 0.000 2.715 82 Y HA 0.479 5.026 4.550 -0.006 0.000 0.255 82 Y C 1.009 176.881 175.900 -0.045 0.000 1.139 82 Y CA -0.539 57.536 58.100 -0.041 0.000 1.151 82 Y CB 0.242 38.674 38.460 -0.047 0.000 1.201 82 Y HN 0.225 nan 8.280 nan 0.000 0.556 83 G N 1.745 110.616 108.800 0.119 0.000 2.750 83 G HA2 -0.345 3.616 3.960 0.001 0.000 0.228 83 G HA3 -0.345 3.616 3.960 0.001 0.000 0.228 83 G C 0.683 175.574 174.900 -0.014 0.000 1.367 83 G CA 0.151 45.270 45.100 0.032 0.000 0.871 83 G HN 0.454 nan 8.290 nan 0.000 0.560 84 K N -0.418 119.962 120.400 -0.034 0.000 2.360 84 K HA 0.473 4.793 4.320 0.001 0.000 0.196 84 K C 0.409 176.972 176.600 -0.061 0.000 1.049 84 K CA 1.045 57.305 56.287 -0.044 0.000 1.049 84 K CB 0.544 33.023 32.500 -0.035 0.000 0.881 84 K HN 0.908 nan 8.250 nan 0.000 0.542 85 D N -1.040 119.315 120.400 -0.075 0.000 2.692 85 D HA 0.065 4.705 4.640 0.001 0.000 0.303 85 D C 0.502 176.737 176.300 -0.110 0.000 1.278 85 D CA -0.863 53.087 54.000 -0.084 0.000 0.852 85 D CB 0.187 40.953 40.800 -0.057 0.000 1.375 85 D HN -0.076 nan 8.370 nan 0.000 0.453 86 I N -0.051 120.459 120.570 -0.100 0.000 2.208 86 I HA -0.257 3.914 4.170 0.001 0.000 0.245 86 I C 1.749 177.812 176.117 -0.090 0.000 1.097 86 I CA 1.369 62.605 61.300 -0.107 0.000 1.363 86 I CB 0.009 37.961 38.000 -0.080 0.000 1.051 86 I HN 0.364 nan 8.210 nan 0.000 0.413 87 K N 0.342 120.703 120.400 -0.065 0.000 2.148 87 K HA -0.155 4.166 4.320 0.001 0.000 0.204 87 K C 1.959 178.524 176.600 -0.059 0.000 1.050 87 K CA 1.343 57.599 56.287 -0.051 0.000 0.942 87 K CB -0.032 32.449 32.500 -0.031 0.000 0.724 87 K HN 0.426 nan 8.250 nan 0.000 0.446 88 E N 0.221 120.385 120.200 -0.060 0.000 2.106 88 E HA -0.131 4.220 4.350 0.001 0.000 0.192 88 E C 2.006 178.568 176.600 -0.064 0.000 0.984 88 E CA 0.738 57.106 56.400 -0.052 0.000 0.806 88 E CB 0.109 29.790 29.700 -0.031 0.000 0.750 88 E HN 0.218 nan 8.360 nan 0.000 0.458 89 R N 0.555 120.994 120.500 -0.101 0.000 2.081 89 R HA -0.100 4.240 4.340 0.001 0.000 0.235 89 R C 2.419 178.687 176.300 -0.054 0.000 1.131 89 R CA 1.046 57.075 56.100 -0.118 0.000 0.960 89 R CB -0.348 29.726 30.300 -0.377 0.000 0.856 89 R HN 0.088 nan 8.270 nan 0.000 0.436 90 A N 1.553 124.325 122.820 -0.080 0.000 1.917 90 A HA -0.171 4.149 4.320 0.001 0.000 0.219 90 A C 2.218 179.728 177.584 -0.123 0.000 1.182 90 A CA 1.337 53.333 52.037 -0.069 0.000 0.633 90 A CB -0.603 18.363 19.000 -0.057 0.000 0.819 90 A HN 0.175 nan 8.150 nan 0.000 0.448 91 L N -0.878 120.223 121.223 -0.204 0.000 2.005 91 L HA -0.170 4.171 4.340 0.001 0.000 0.207 91 L C 2.555 179.008 176.870 -0.694 0.000 1.072 91 L CA 1.411 55.946 54.840 -0.508 0.000 0.744 91 L CB -0.619 41.175 42.059 -0.441 0.000 0.895 91 L HN 0.360 nan 8.230 nan 0.000 0.433 92 I N 0.030 120.420 120.570 -0.301 0.000 2.163 92 I HA -0.326 3.845 4.170 0.001 0.000 0.243 92 I C 2.194 178.299 176.117 -0.020 0.000 1.085 92 I CA 1.344 62.580 61.300 -0.107 0.000 1.347 92 I CB -0.432 37.630 38.000 0.104 0.000 1.044 92 I HN 0.283 nan 8.210 nan 0.000 0.408 93 D N 0.368 120.791 120.400 0.038 0.000 2.104 93 D HA -0.239 4.401 4.640 0.001 0.000 0.194 93 D C 2.098 178.435 176.300 0.061 0.000 0.994 93 D CA 1.392 55.437 54.000 0.075 0.000 0.830 93 D CB -0.272 40.584 40.800 0.092 0.000 0.959 93 D HN 0.312 nan 8.370 nan 0.000 0.452 94 M N -0.411 119.197 119.600 0.013 0.000 2.086 94 M HA -0.237 4.243 4.480 0.001 0.000 0.261 94 M C 1.826 178.308 176.300 0.303 0.000 1.067 94 M CA 1.407 56.771 55.300 0.106 0.000 1.116 94 M CB -0.051 32.590 32.600 0.068 0.000 1.348 94 M HN -0.021 nan 8.290 nan 0.000 0.407 95 Y N 0.507 120.924 120.300 0.194 0.000 2.145 95 Y HA -0.171 4.377 4.550 -0.004 0.000 0.286 95 Y C 3.016 179.061 175.900 0.243 0.000 1.145 95 Y CA 1.832 60.130 58.100 0.330 0.000 1.148 95 Y CB -2.030 36.607 38.460 0.296 0.000 0.981 95 Y HN 0.455 nan 8.280 nan 0.000 0.507 96 T N -1.915 112.793 114.554 0.257 0.000 2.833 96 T HA -0.132 4.218 4.350 0.001 0.000 0.269 96 T C 1.590 176.354 174.700 0.107 0.000 1.054 96 T CA 1.370 63.534 62.100 0.107 0.000 1.135 96 T CB -0.180 68.699 68.868 0.019 0.000 0.869 96 T HN 0.189 nan 8.240 nan 0.000 0.466 97 E N 1.438 121.719 120.200 0.137 0.000 2.106 97 E HA -0.006 4.344 4.350 0.001 0.000 0.192 97 E C 2.563 179.256 176.600 0.154 0.000 0.984 97 E CA 1.256 57.725 56.400 0.115 0.000 0.806 97 E CB -0.928 28.834 29.700 0.104 0.000 0.750 97 E HN 0.696 nan 8.360 nan 0.000 0.458 98 G N 0.950 109.905 108.800 0.259 0.000 2.418 98 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 98 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 98 G C 1.706 176.756 174.900 0.249 0.000 1.158 98 G CA 0.892 46.208 45.100 0.360 0.000 0.771 98 G HN 0.150 nan 8.290 nan 0.000 0.545 99 M N 0.871 120.622 119.600 0.252 0.000 2.086 99 M HA -0.010 4.470 4.480 0.001 0.000 0.261 99 M C 3.076 179.335 176.300 -0.068 0.000 1.067 99 M CA 1.472 56.793 55.300 0.036 0.000 1.116 99 M CB -0.311 32.244 32.600 -0.076 0.000 1.348 99 M HN 0.291 nan 8.290 nan 0.000 0.407 100 A N 0.418 123.225 122.820 -0.022 0.000 1.940 100 A HA -0.217 4.103 4.320 0.001 0.000 0.219 100 A C 1.695 179.248 177.584 -0.051 0.000 1.176 100 A CA 2.209 54.226 52.037 -0.033 0.000 0.631 100 A CB -0.812 18.183 19.000 -0.008 0.000 0.814 100 A HN 0.412 nan 8.150 nan 0.000 0.446 101 D N -0.645 119.727 120.400 -0.047 0.000 2.117 101 D HA -0.120 4.520 4.640 0.001 0.000 0.197 101 D C 1.823 178.014 176.300 -0.181 0.000 0.987 101 D CA 1.245 55.213 54.000 -0.053 0.000 0.829 101 D CB -0.372 40.470 40.800 0.070 0.000 0.961 101 D HN 0.352 nan 8.370 nan 0.000 0.460 102 L N 1.075 122.033 121.223 -0.442 0.000 2.027 102 L HA -0.108 4.232 4.340 0.001 0.000 0.206 102 L C 1.779 178.536 176.870 -0.188 0.000 1.074 102 L CA 1.663 56.223 54.840 -0.466 0.000 0.745 102 L CB -1.021 40.597 42.059 -0.735 0.000 0.898 102 L HN -0.066 nan 8.230 nan 0.000 0.433 103 N N -0.407 118.217 118.700 -0.128 0.000 2.061 103 N HA -0.311 4.429 4.740 0.001 0.000 0.193 103 N C 1.906 177.400 175.510 -0.027 0.000 1.030 103 N CA 1.746 54.778 53.050 -0.031 0.000 0.856 103 N CB -0.171 38.308 38.487 -0.013 0.000 1.023 103 N HN 0.471 nan 8.380 nan 0.000 0.424 104 E N -0.177 119.997 120.200 -0.043 0.000 2.110 104 E HA -0.143 4.207 4.350 0.001 0.000 0.193 104 E C 1.961 178.542 176.600 -0.032 0.000 0.988 104 E CA 1.339 57.719 56.400 -0.034 0.000 0.804 104 E CB -0.143 29.538 29.700 -0.031 0.000 0.745 104 E HN 0.489 nan 8.360 nan 0.000 0.458 105 M N -0.464 119.112 119.600 -0.039 0.000 2.080 105 M HA -0.156 4.325 4.480 0.001 0.000 0.260 105 M C 2.162 178.448 176.300 -0.024 0.000 1.068 105 M CA 1.480 56.764 55.300 -0.027 0.000 1.109 105 M CB -0.310 32.273 32.600 -0.028 0.000 1.342 105 M HN 0.166 nan 8.290 nan 0.000 0.405 106 I N -0.167 120.387 120.570 -0.026 0.000 2.252 106 I HA -0.263 3.908 4.170 0.001 0.000 0.245 106 I C 2.345 178.442 176.117 -0.034 0.000 1.102 106 I CA 0.718 62.005 61.300 -0.021 0.000 1.385 106 I CB -0.368 37.631 38.000 -0.001 0.000 1.064 106 I HN 0.234 nan 8.210 nan 0.000 0.414 107 L N 0.647 121.849 121.223 -0.034 0.000 2.079 107 L HA -0.179 4.162 4.340 0.001 0.000 0.210 107 L C 2.031 178.884 176.870 -0.029 0.000 1.081 107 L CA 1.968 56.786 54.840 -0.036 0.000 0.752 107 L CB -0.321 41.723 42.059 -0.025 0.000 0.896 107 L HN 0.180 nan 8.230 nan 0.000 0.433 108 L N -1.781 119.426 121.223 -0.027 0.000 2.567 108 L HA 0.003 4.343 4.340 0.001 0.000 0.225 108 L C 2.128 178.996 176.870 -0.003 0.000 1.119 108 L CA -0.286 54.541 54.840 -0.022 0.000 0.871 108 L CB -0.351 41.693 42.059 -0.026 0.000 1.036 108 L HN 0.245 nan 8.230 nan 0.000 0.459 109 L N 1.727 122.948 121.223 -0.004 0.000 2.051 109 L HA -0.144 4.196 4.340 0.001 0.000 0.214 109 L C -0.443 176.437 176.870 0.016 0.000 1.076 109 L CA 2.269 57.112 54.840 0.004 0.000 0.758 109 L CB -1.225 40.833 42.059 -0.001 0.000 0.890 109 L HN 0.130 nan 8.230 nan 0.000 0.433 110 P HA -0.135 nan 4.420 nan 0.000 0.222 110 P C 1.809 179.143 177.300 0.057 0.000 1.147 110 P CA 1.128 64.253 63.100 0.042 0.000 0.790 110 P CB -0.031 31.703 31.700 0.055 0.000 0.780 111 L N -2.146 119.110 121.223 0.056 0.000 2.552 111 L HA -0.007 4.333 4.340 0.001 0.000 0.227 111 L C 0.668 177.568 176.870 0.050 0.000 1.146 111 L CA 0.041 54.925 54.840 0.073 0.000 0.858 111 L CB -0.703 41.398 42.059 0.071 0.000 0.969 111 L HN -0.039 nan 8.230 nan 0.000 0.451 112 C N 1.268 120.589 119.300 0.035 0.000 2.632 112 C HA 0.128 4.588 4.460 0.001 0.000 0.415 112 C C 1.309 176.315 174.990 0.025 0.000 1.332 112 C CA -0.817 58.217 59.018 0.026 0.000 1.874 112 C CB -0.285 27.467 27.740 0.019 0.000 2.596 112 C HN 0.342 nan 8.230 nan 0.000 0.590 113 R N 4.380 124.893 120.500 0.022 0.000 2.679 113 R HA 0.068 4.408 4.340 0.001 0.000 0.268 113 R C -1.200 175.109 176.300 0.015 0.000 1.044 113 R CA -0.580 55.531 56.100 0.017 0.000 1.105 113 R CB 0.236 30.544 30.300 0.015 0.000 0.989 113 R HN 0.573 nan 8.270 nan 0.000 0.447 114 P HA -0.203 nan 4.420 nan 0.000 0.217 114 P C 0.168 177.475 177.300 0.010 0.000 1.148 114 P CA 1.554 64.661 63.100 0.012 0.000 0.828 114 P CB 0.160 31.867 31.700 0.010 0.000 0.783 115 E N 0.569 120.775 120.200 0.010 0.000 2.358 115 E HA -0.137 4.213 4.350 0.001 0.000 0.195 115 E C 1.767 178.373 176.600 0.009 0.000 1.010 115 E CA 0.723 57.128 56.400 0.008 0.000 0.856 115 E CB -0.599 29.105 29.700 0.007 0.000 0.795 115 E HN 0.529 nan 8.360 nan 0.000 0.504 116 E N 1.105 121.311 120.200 0.010 0.000 2.489 116 E HA 0.089 4.439 4.350 0.001 0.000 0.204 116 E C 1.710 178.316 176.600 0.010 0.000 1.006 116 E CA -0.185 56.221 56.400 0.010 0.000 0.936 116 E CB 0.130 29.836 29.700 0.011 0.000 1.002 116 E HN 0.047 nan 8.360 nan 0.000 0.488 117 K N 1.011 121.418 120.400 0.011 0.000 2.062 117 K HA -0.110 4.211 4.320 0.001 0.000 0.205 117 K C 1.138 177.744 176.600 0.010 0.000 1.051 117 K CA 1.688 57.981 56.287 0.011 0.000 0.941 117 K CB 0.180 32.688 32.500 0.013 0.000 0.719 117 K HN 0.016 nan 8.250 nan 0.000 0.440 118 D N 0.418 120.824 120.400 0.009 0.000 2.144 118 D HA -0.146 4.494 4.640 0.001 0.000 0.199 118 D C 1.689 177.993 176.300 0.008 0.000 0.984 118 D CA 1.316 55.321 54.000 0.009 0.000 0.834 118 D CB -0.196 40.608 40.800 0.008 0.000 0.955 118 D HN 0.295 nan 8.370 nan 0.000 0.465 119 A N 0.836 123.660 122.820 0.007 0.000 1.898 119 A HA -0.159 4.161 4.320 0.001 0.000 0.216 119 A C 2.091 179.679 177.584 0.007 0.000 1.181 119 A CA 1.170 53.211 52.037 0.006 0.000 0.620 119 A CB -0.214 18.790 19.000 0.006 0.000 0.819 119 A HN -0.034 nan 8.150 nan 0.000 0.442 120 K N -0.164 120.240 120.400 0.007 0.000 2.057 120 K HA -0.031 4.289 4.320 0.001 0.000 0.206 120 K C 1.873 178.476 176.600 0.005 0.000 1.050 120 K CA 1.231 57.522 56.287 0.007 0.000 0.935 120 K CB -0.568 31.936 32.500 0.007 0.000 0.715 120 K HN 0.592 nan 8.250 nan 0.000 0.439 121 I N 0.971 121.544 120.570 0.005 0.000 2.118 121 I HA -0.342 3.828 4.170 0.001 0.000 0.241 121 I C 2.430 178.549 176.117 0.002 0.000 1.070 121 I CA 1.522 62.825 61.300 0.004 0.000 1.327 121 I CB -0.431 37.573 38.000 0.007 0.000 1.034 121 I HN 0.093 nan 8.210 nan 0.000 0.405 122 A N 0.401 123.223 122.820 0.004 0.000 1.908 122 A HA -0.247 4.074 4.320 0.001 0.000 0.218 122 A C 2.240 179.825 177.584 0.002 0.000 1.181 122 A CA 1.765 53.803 52.037 0.003 0.000 0.627 122 A CB -0.873 18.129 19.000 0.005 0.000 0.818 122 A HN 0.390 nan 8.150 nan 0.000 0.445 123 L N -0.005 121.220 121.223 0.004 0.000 2.017 123 L HA -0.104 4.237 4.340 0.001 0.000 0.208 123 L C 2.288 179.163 176.870 0.008 0.000 1.073 123 L CA 1.675 56.519 54.840 0.007 0.000 0.745 123 L CB -0.570 41.495 42.059 0.010 0.000 0.894 123 L HN 0.463 nan 8.230 nan 0.000 0.432 124 I N -0.619 119.953 120.570 0.003 0.000 2.163 124 I HA -0.382 3.789 4.170 0.001 0.000 0.243 124 I C 2.431 178.530 176.117 -0.030 0.000 1.085 124 I CA 1.559 62.855 61.300 -0.007 0.000 1.347 124 I CB -0.427 37.563 38.000 -0.016 0.000 1.044 124 I HN 0.253 nan 8.210 nan 0.000 0.408 125 K N 0.606 120.989 120.400 -0.029 0.000 2.032 125 K HA -0.213 4.107 4.320 0.001 0.000 0.209 125 K C 2.062 178.639 176.600 -0.037 0.000 1.048 125 K CA 1.664 57.926 56.287 -0.041 0.000 0.927 125 K CB -0.209 32.281 32.500 -0.016 0.000 0.712 125 K HN 0.355 nan 8.250 nan 0.000 0.441 126 E N 0.671 120.862 120.200 -0.015 0.000 2.051 126 E HA -0.161 4.189 4.350 0.001 0.000 0.192 126 E C 1.960 178.552 176.600 -0.013 0.000 0.991 126 E CA 1.086 57.482 56.400 -0.008 0.000 0.799 126 E CB 0.156 29.855 29.700 -0.002 0.000 0.748 126 E HN 0.126 nan 8.360 nan 0.000 0.449 127 K N 0.114 120.515 120.400 0.002 0.000 2.097 127 K HA -0.042 4.278 4.320 0.001 0.000 0.205 127 K C 2.247 178.879 176.600 0.053 0.000 1.050 127 K CA 1.054 57.361 56.287 0.034 0.000 0.938 127 K CB -0.502 32.082 32.500 0.139 0.000 0.718 127 K HN 0.123 nan 8.250 nan 0.000 0.442 128 T N 1.732 116.260 114.554 -0.043 0.000 2.684 128 T HA -0.137 4.213 4.350 0.001 0.000 0.267 128 T C 1.910 176.411 174.700 -0.332 0.000 1.036 128 T CA 1.600 63.512 62.100 -0.314 0.000 1.148 128 T CB -0.043 68.496 68.868 -0.548 0.000 0.863 128 T HN 0.235 nan 8.240 nan 0.000 0.436 129 K N 0.892 121.215 120.400 -0.129 0.000 2.228 129 K HA 0.040 4.361 4.320 0.001 0.000 0.202 129 K C 2.574 179.255 176.600 0.136 0.000 1.051 129 K CA 1.155 57.496 56.287 0.090 0.000 0.960 129 K CB 0.094 32.671 32.500 0.128 0.000 0.743 129 K HN 0.383 nan 8.250 nan 0.000 0.458 130 S N -0.553 115.159 115.700 0.020 0.000 2.497 130 S HA 0.107 4.577 4.470 0.001 0.000 0.218 130 S C 1.814 176.365 174.600 -0.080 0.000 1.023 130 S CA -0.138 58.063 58.200 0.002 0.000 0.913 130 S CB 0.398 63.588 63.200 -0.017 0.000 0.800 130 S HN 0.154 nan 8.310 nan 0.000 0.505 131 R N -0.896 119.501 120.500 -0.172 0.000 2.191 131 R HA 0.395 4.735 4.340 0.001 0.000 0.187 131 R C 1.487 177.514 176.300 -0.454 0.000 1.078 131 R CA 0.310 56.184 56.100 -0.377 0.000 1.139 131 R CB -0.503 29.447 30.300 -0.584 0.000 1.120 131 R HN 0.302 nan 8.270 nan 0.000 0.536 132 Y N -0.429 119.792 120.300 -0.131 0.000 2.201 132 Y HA 0.084 4.633 4.550 -0.001 0.000 0.292 132 Y C 1.889 177.769 175.900 -0.032 0.000 1.119 132 Y CA 1.011 59.047 58.100 -0.106 0.000 1.127 132 Y CB -0.330 38.161 38.460 0.052 0.000 1.019 132 Y HN -0.007 nan 8.280 nan 0.000 0.514 133 F N 0.067 119.892 119.950 -0.209 0.000 2.134 133 F HA -0.074 4.450 4.527 -0.004 0.000 0.299 133 F C -0.535 174.843 175.800 -0.703 0.000 1.097 133 F CA 0.456 58.087 58.000 -0.616 0.000 1.264 133 F CB -2.349 35.894 39.000 -1.262 0.000 1.001 133 F HN 0.060 nan 8.300 nan 0.000 0.479 134 P HA -0.160 nan 4.420 nan 0.000 0.215 134 P C 1.649 178.879 177.300 -0.117 0.000 1.153 134 P CA 2.313 65.416 63.100 0.005 0.000 0.853 134 P CB -0.175 31.567 31.700 0.069 0.000 0.788 135 A N -1.208 121.446 122.820 -0.275 0.000 1.883 135 A HA -0.199 4.121 4.320 0.001 0.000 0.217 135 A C 1.891 179.193 177.584 -0.471 0.000 1.186 135 A CA 1.687 53.462 52.037 -0.436 0.000 0.624 135 A CB -1.768 16.829 19.000 -0.672 0.000 0.822 135 A HN 0.086 nan 8.150 nan 0.000 0.444 136 F N -0.403 119.452 119.950 -0.158 0.000 2.234 136 F HA 0.040 4.561 4.527 -0.010 0.000 0.296 136 F C 2.234 177.913 175.800 -0.202 0.000 1.089 136 F CA 1.158 59.021 58.000 -0.228 0.000 1.343 136 F CB -0.728 38.144 39.000 -0.215 0.000 1.040 136 F HN 0.278 nan 8.300 nan 0.000 0.498 137 E N 1.125 121.321 120.200 -0.006 0.000 2.085 137 E HA -0.239 4.112 4.350 0.001 0.000 0.194 137 E C 2.174 178.763 176.600 -0.019 0.000 0.994 137 E CA 1.559 57.973 56.400 0.024 0.000 0.801 137 E CB -0.226 29.588 29.700 0.189 0.000 0.743 137 E HN 0.293 nan 8.360 nan 0.000 0.453 138 K N -0.099 120.269 120.400 -0.053 0.000 2.097 138 K HA -0.109 4.212 4.320 0.001 0.000 0.205 138 K C 2.110 178.629 176.600 -0.136 0.000 1.050 138 K CA 1.375 57.615 56.287 -0.078 0.000 0.938 138 K CB -0.114 32.338 32.500 -0.080 0.000 0.718 138 K HN 0.217 nan 8.250 nan 0.000 0.442 139 V N -0.456 119.351 119.914 -0.178 0.000 2.343 139 V HA -0.201 3.919 4.120 0.001 0.000 0.247 139 V C 2.092 177.903 176.094 -0.472 0.000 1.051 139 V CA 1.417 63.570 62.300 -0.246 0.000 1.036 139 V CB -0.654 31.012 31.823 -0.262 0.000 0.654 139 V HN 0.210 nan 8.190 nan 0.000 0.451 140 L N -0.115 120.919 121.223 -0.314 0.000 2.093 140 L HA -0.142 4.198 4.340 0.001 0.000 0.208 140 L C 2.868 179.591 176.870 -0.246 0.000 1.085 140 L CA 2.071 56.739 54.840 -0.288 0.000 0.755 140 L CB -0.671 41.341 42.059 -0.078 0.000 0.904 140 L HN 0.438 nan 8.230 nan 0.000 0.435 141 Q N 0.375 120.079 119.800 -0.160 0.000 2.084 141 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 141 Q C 2.323 178.263 176.000 -0.099 0.000 0.978 141 Q CA 2.215 57.964 55.803 -0.090 0.000 0.844 141 Q CB -0.181 28.527 28.738 -0.050 0.000 0.898 141 Q HN 0.536 nan 8.270 nan 0.000 0.426 142 S N -0.474 115.130 115.700 -0.160 0.000 2.402 142 S HA -0.170 4.300 4.470 0.001 0.000 0.229 142 S C 1.537 176.122 174.600 -0.025 0.000 1.021 142 S CA 1.203 59.348 58.200 -0.092 0.000 0.974 142 S CB -0.605 62.547 63.200 -0.080 0.000 0.800 142 S HN 0.809 nan 8.310 nan 0.000 0.484 143 H N -1.192 117.900 119.070 0.036 0.000 2.874 143 H HA 0.528 5.084 4.556 -0.001 0.000 0.264 143 H C 1.559 176.906 175.328 0.032 0.000 1.007 143 H CA -0.217 55.855 56.048 0.041 0.000 1.207 143 H CB -0.704 29.093 29.762 0.059 0.000 1.487 143 H HN 0.432 nan 8.280 nan 0.000 0.505 144 G N 0.492 109.446 108.800 0.255 0.000 2.180 144 G HA2 -0.365 3.596 3.960 0.001 0.000 0.263 144 G HA3 -0.365 3.596 3.960 0.001 0.000 0.263 144 G C 0.086 175.114 174.900 0.214 0.000 0.989 144 G CA 0.651 45.861 45.100 0.182 0.000 0.692 144 G HN 0.617 nan 8.290 nan 0.000 0.526 145 Q N -0.604 119.428 119.800 0.386 0.000 2.317 145 Q HA 0.427 4.767 4.340 0.001 0.000 0.229 145 Q C 0.613 176.661 176.000 0.081 0.000 0.984 145 Q CA -0.424 55.435 55.803 0.092 0.000 0.911 145 Q CB 0.561 29.183 28.738 -0.195 0.000 1.217 145 Q HN 0.130 nan 8.270 nan 0.000 0.501 146 D N -0.452 119.918 120.400 -0.049 0.000 2.347 146 D HA 0.002 4.642 4.640 0.001 0.000 0.215 146 D C -0.615 175.381 176.300 -0.508 0.000 0.976 146 D CA 1.044 54.872 54.000 -0.287 0.000 0.884 146 D CB 0.233 40.761 40.800 -0.452 0.000 0.915 146 D HN 0.293 nan 8.370 nan 0.000 0.526 147 Y N -0.888 119.439 120.300 0.045 0.000 2.536 147 Y HA 0.311 4.860 4.550 -0.001 0.000 0.347 147 Y C 1.204 177.174 175.900 0.117 0.000 1.000 147 Y CA -0.888 57.242 58.100 0.052 0.000 1.051 147 Y CB 1.438 39.907 38.460 0.016 0.000 1.259 147 Y HN -0.368 nan 8.280 nan 0.000 0.468 148 L N 0.843 122.256 121.223 0.316 0.000 2.083 148 L HA -0.038 4.303 4.340 0.001 0.000 0.209 148 L C -0.211 176.936 176.870 0.461 0.000 1.083 148 L CA 1.029 56.095 54.840 0.376 0.000 0.752 148 L CB -0.222 42.016 42.059 0.298 0.000 0.899 148 L HN 0.318 nan 8.230 nan 0.000 0.433 149 V N -1.068 119.019 119.914 0.288 0.000 2.668 149 V HA 0.524 4.644 4.120 0.001 0.000 0.304 149 V C 0.603 176.739 176.094 0.071 0.000 1.071 149 V CA -0.271 62.145 62.300 0.193 0.000 0.894 149 V CB 1.337 33.256 31.823 0.161 0.000 1.008 149 V HN 0.330 nan 8.190 nan 0.000 0.425 150 G N 4.331 113.141 108.800 0.018 0.000 2.168 150 G HA2 -0.325 3.635 3.960 0.001 0.000 0.257 150 G HA3 -0.325 3.635 3.960 0.001 0.000 0.257 150 G C 0.588 175.467 174.900 -0.035 0.000 0.997 150 G CA 0.765 45.855 45.100 -0.016 0.000 0.708 150 G HN 1.482 nan 8.290 nan 0.000 0.520 151 N N -1.197 117.479 118.700 -0.040 0.000 2.721 151 N HA -0.194 4.547 4.740 0.001 0.000 0.249 151 N C 0.016 175.535 175.510 0.015 0.000 1.072 151 N CA 2.314 55.383 53.050 0.032 0.000 0.710 151 N CB -0.806 37.678 38.487 -0.005 0.000 0.993 151 N HN 1.142 nan 8.380 nan 0.000 0.547 152 K N -0.213 120.102 120.400 -0.142 0.000 2.546 152 K HA 0.378 4.699 4.320 0.001 0.000 0.264 152 K C -0.923 175.283 176.600 -0.657 0.000 0.937 152 K CA -0.905 55.105 56.287 -0.461 0.000 0.833 152 K CB 0.929 33.295 32.500 -0.222 0.000 1.378 152 K HN 0.029 nan 8.250 nan 0.000 0.432 153 L N 3.236 123.874 121.223 -0.976 0.000 2.601 153 L HA 0.105 4.445 4.340 0.001 0.000 0.277 153 L C -0.565 176.195 176.870 -0.183 0.000 1.219 153 L CA 1.242 55.770 54.840 -0.520 0.000 0.915 153 L CB 0.173 42.040 42.059 -0.320 0.000 1.160 153 L HN 0.716 nan 8.230 nan 0.000 0.494 154 S N 4.320 119.991 115.700 -0.048 0.000 2.704 154 S HA 0.560 5.030 4.470 0.001 0.000 0.296 154 S C 0.863 175.460 174.600 -0.005 0.000 1.138 154 S CA -0.413 57.782 58.200 -0.009 0.000 0.875 154 S CB 1.308 64.527 63.200 0.032 0.000 1.151 154 S HN 0.754 nan 8.310 nan 0.000 0.500 155 R N 0.183 120.659 120.500 -0.040 0.000 2.159 155 R HA -0.052 4.288 4.340 0.001 0.000 0.237 155 R C 1.947 178.213 176.300 -0.057 0.000 1.131 155 R CA 1.496 57.551 56.100 -0.075 0.000 0.982 155 R CB -1.213 28.988 30.300 -0.165 0.000 0.868 155 R HN 0.651 nan 8.270 nan 0.000 0.453 156 A N 2.283 125.096 122.820 -0.011 0.000 1.883 156 A HA -0.204 4.116 4.320 0.001 0.000 0.217 156 A C 1.694 179.259 177.584 -0.032 0.000 1.186 156 A CA 1.832 53.879 52.037 0.016 0.000 0.624 156 A CB -0.471 18.622 19.000 0.154 0.000 0.822 156 A HN 0.415 nan 8.150 nan 0.000 0.444 157 D N 0.095 120.510 120.400 0.025 0.000 2.117 157 D HA -0.138 4.502 4.640 0.001 0.000 0.197 157 D C 1.912 178.195 176.300 -0.029 0.000 0.987 157 D CA 1.238 55.253 54.000 0.025 0.000 0.829 157 D CB -0.304 40.594 40.800 0.163 0.000 0.961 157 D HN 0.340 nan 8.370 nan 0.000 0.460 158 I N 0.889 121.450 120.570 -0.015 0.000 2.252 158 I HA -0.177 3.993 4.170 0.001 0.000 0.245 158 I C 2.609 178.611 176.117 -0.192 0.000 1.102 158 I CA 0.789 62.077 61.300 -0.019 0.000 1.385 158 I CB -1.280 36.741 38.000 0.035 0.000 1.064 158 I HN -0.076 nan 8.210 nan 0.000 0.414 159 S N 0.846 116.424 115.700 -0.203 0.000 2.356 159 S HA -0.166 4.305 4.470 0.001 0.000 0.223 159 S C 2.019 176.400 174.600 -0.364 0.000 1.032 159 S CA 1.180 59.207 58.200 -0.288 0.000 1.005 159 S CB -0.335 62.744 63.200 -0.202 0.000 0.867 159 S HN 0.311 nan 8.310 nan 0.000 0.449 160 L N 1.687 122.710 121.223 -0.333 0.000 2.046 160 L HA 0.015 4.355 4.340 0.001 0.000 0.208 160 L C 2.318 178.980 176.870 -0.348 0.000 1.077 160 L CA 1.653 56.256 54.840 -0.395 0.000 0.747 160 L CB -0.962 40.820 42.059 -0.462 0.000 0.896 160 L HN 0.220 nan 8.230 nan 0.000 0.432 161 V N -0.223 119.518 119.914 -0.289 0.000 2.295 161 V HA -0.300 3.820 4.120 0.001 0.000 0.246 161 V C 2.565 178.456 176.094 -0.338 0.000 1.049 161 V CA 1.885 64.065 62.300 -0.201 0.000 1.024 161 V CB -0.645 31.186 31.823 0.013 0.000 0.648 161 V HN 0.599 nan 8.190 nan 0.000 0.447 162 E N -0.081 119.581 120.200 -0.896 0.000 2.065 162 E HA -0.323 4.028 4.350 0.001 0.000 0.201 162 E C 2.203 178.240 176.600 -0.938 0.000 1.016 162 E CA 2.114 57.656 56.400 -1.430 0.000 0.818 162 E CB -0.218 28.372 29.700 -1.850 0.000 0.749 162 E HN 0.414 nan 8.360 nan 0.000 0.453 163 L N 1.021 121.877 121.223 -0.611 0.000 2.046 163 L HA -0.173 4.167 4.340 0.001 0.000 0.208 163 L C 2.264 179.057 176.870 -0.129 0.000 1.077 163 L CA 1.518 56.169 54.840 -0.316 0.000 0.747 163 L CB -0.480 41.460 42.059 -0.198 0.000 0.896 163 L HN 0.252 nan 8.230 nan 0.000 0.432 164 L N -1.987 119.137 121.223 -0.165 0.000 2.042 164 L HA -0.281 4.060 4.340 0.001 0.000 0.210 164 L C 2.515 179.329 176.870 -0.094 0.000 1.076 164 L CA 1.540 56.309 54.840 -0.119 0.000 0.749 164 L CB -0.883 41.013 42.059 -0.271 0.000 0.893 164 L HN 0.259 nan 8.230 nan 0.000 0.432 165 Y N -1.237 119.007 120.300 -0.094 0.000 2.224 165 Y HA -0.270 4.278 4.550 -0.002 0.000 0.289 165 Y C 2.531 178.531 175.900 0.166 0.000 1.146 165 Y CA 1.521 59.636 58.100 0.026 0.000 1.182 165 Y CB -0.436 38.058 38.460 0.056 0.000 0.983 165 Y HN 0.078 nan 8.280 nan 0.000 0.524 166 Y N -1.595 118.805 120.300 0.167 0.000 2.220 166 Y HA -0.150 4.396 4.550 -0.006 0.000 0.291 166 Y C 2.533 178.483 175.900 0.083 0.000 1.129 166 Y CA 0.295 58.460 58.100 0.109 0.000 1.161 166 Y CB -1.244 37.248 38.460 0.052 0.000 0.997 166 Y HN -0.113 nan 8.280 nan 0.000 0.522 167 V N 0.280 120.343 119.914 0.247 0.000 2.407 167 V HA -0.266 3.854 4.120 0.001 0.000 0.248 167 V C 2.347 178.530 176.094 0.149 0.000 1.055 167 V CA 2.091 64.492 62.300 0.168 0.000 1.049 167 V CB -0.473 31.479 31.823 0.215 0.000 0.662 167 V HN 0.393 nan 8.190 nan 0.000 0.455 168 E N 0.111 120.403 120.200 0.153 0.000 2.106 168 E HA -0.246 4.105 4.350 0.001 0.000 0.192 168 E C 2.141 178.817 176.600 0.127 0.000 0.984 168 E CA 1.309 57.780 56.400 0.119 0.000 0.806 168 E CB -0.030 29.713 29.700 0.071 0.000 0.750 168 E HN 0.707 nan 8.360 nan 0.000 0.458 169 E N 0.171 120.470 120.200 0.165 0.000 2.153 169 E HA -0.193 4.157 4.350 0.001 0.000 0.194 169 E C 2.058 178.715 176.600 0.095 0.000 0.988 169 E CA 0.747 57.231 56.400 0.140 0.000 0.811 169 E CB 0.015 29.815 29.700 0.167 0.000 0.746 169 E HN 0.213 nan 8.360 nan 0.000 0.466 170 L N 0.534 121.811 121.223 0.090 0.000 2.068 170 L HA 0.040 4.380 4.340 0.001 0.000 0.204 170 L C 0.056 176.958 176.870 0.053 0.000 1.076 170 L CA 1.344 56.220 54.840 0.059 0.000 0.753 170 L CB 0.685 42.772 42.059 0.047 0.000 0.910 170 L HN -0.120 nan 8.230 nan 0.000 0.439 171 D N -1.885 118.553 120.400 0.063 0.000 2.484 171 D HA 0.098 4.738 4.640 0.001 0.000 0.206 171 D C 0.406 176.751 176.300 0.075 0.000 1.322 171 D CA 0.633 54.668 54.000 0.057 0.000 0.913 171 D CB 1.099 41.924 40.800 0.042 0.000 1.559 171 D HN 0.166 nan 8.370 nan 0.000 0.565 172 S N 1.262 117.005 115.700 0.071 0.000 2.555 172 S HA -0.101 4.369 4.470 0.001 0.000 0.230 172 S C 1.638 176.288 174.600 0.083 0.000 0.978 172 S CA 1.050 59.295 58.200 0.075 0.000 0.934 172 S CB -0.112 63.123 63.200 0.060 0.000 0.766 172 S HN 0.360 nan 8.310 nan 0.000 0.533 173 S N 1.423 117.171 115.700 0.079 0.000 2.501 173 S HA 0.216 4.686 4.470 0.001 0.000 0.220 173 S C 1.672 176.348 174.600 0.126 0.000 0.997 173 S CA -0.042 58.207 58.200 0.082 0.000 0.919 173 S CB -0.734 62.500 63.200 0.056 0.000 0.778 173 S HN 0.514 nan 8.310 nan 0.000 0.523 174 L N 0.675 121.988 121.223 0.151 0.000 2.083 174 L HA 0.077 4.417 4.340 0.001 0.000 0.209 174 L C 2.453 179.597 176.870 0.457 0.000 1.083 174 L CA 1.316 56.279 54.840 0.205 0.000 0.752 174 L CB -0.445 41.658 42.059 0.072 0.000 0.899 174 L HN 0.362 nan 8.230 nan 0.000 0.433 175 I N -0.317 120.533 120.570 0.467 0.000 3.291 175 I HA -0.186 3.985 4.170 0.001 0.000 0.279 175 I C 2.481 178.806 176.117 0.347 0.000 1.294 175 I CA 0.566 62.172 61.300 0.510 0.000 1.428 175 I CB 0.084 38.218 38.000 0.222 0.000 1.070 175 I HN 0.319 nan 8.210 nan 0.000 0.478 176 S N 0.777 116.601 115.700 0.207 0.000 2.387 176 S HA -0.208 4.262 4.470 0.001 0.000 0.230 176 S C 1.606 176.178 174.600 -0.048 0.000 1.035 176 S CA 1.429 59.667 58.200 0.063 0.000 1.014 176 S CB -0.471 62.750 63.200 0.035 0.000 0.836 176 S HN 0.501 nan 8.310 nan 0.000 0.466 177 N N 0.763 119.336 118.700 -0.212 0.000 2.383 177 N HA 0.208 4.948 4.740 0.001 0.000 0.192 177 N C -1.086 173.951 175.510 -0.787 0.000 1.141 177 N CA 0.255 52.975 53.050 -0.550 0.000 0.851 177 N CB -0.052 37.999 38.487 -0.727 0.000 0.976 177 N HN 0.488 nan 8.380 nan 0.000 0.465 178 F N 0.523 120.488 119.950 0.024 0.000 2.531 178 F HA 0.357 4.888 4.527 0.006 0.000 0.333 178 F C -1.521 174.246 175.800 -0.055 0.000 1.292 178 F CA -2.023 55.968 58.000 -0.015 0.000 1.184 178 F CB 1.586 40.572 39.000 -0.023 0.000 1.426 178 F HN -0.137 nan 8.300 nan 0.000 0.559 179 P HA -0.150 nan 4.420 nan 0.000 0.220 179 P C 1.534 178.835 177.300 0.002 0.000 1.148 179 P CA 1.362 64.468 63.100 0.009 0.000 0.803 179 P CB 0.565 32.258 31.700 -0.012 0.000 0.782 180 L N -1.295 119.936 121.223 0.014 0.000 2.217 180 L HA -0.049 4.291 4.340 0.001 0.000 0.211 180 L C 2.768 179.610 176.870 -0.048 0.000 1.107 180 L CA 0.766 55.597 54.840 -0.014 0.000 0.783 180 L CB -0.750 41.304 42.059 -0.008 0.000 0.919 180 L HN -0.095 nan 8.230 nan 0.000 0.442 181 L N -0.222 120.966 121.223 -0.058 0.000 2.056 181 L HA -0.185 4.156 4.340 0.001 0.000 0.207 181 L C 2.626 179.406 176.870 -0.148 0.000 1.078 181 L CA 1.301 56.044 54.840 -0.161 0.000 0.749 181 L CB -0.448 41.420 42.059 -0.317 0.000 0.901 181 L HN 0.249 nan 8.230 nan 0.000 0.433 182 K N 0.335 120.681 120.400 -0.089 0.000 2.063 182 K HA -0.168 4.153 4.320 0.001 0.000 0.208 182 K C 2.226 178.782 176.600 -0.074 0.000 1.048 182 K CA 1.502 57.742 56.287 -0.079 0.000 0.928 182 K CB -0.324 32.153 32.500 -0.039 0.000 0.713 182 K HN 0.268 nan 8.250 nan 0.000 0.442 183 A N 1.650 124.434 122.820 -0.060 0.000 1.902 183 A HA -0.148 4.173 4.320 0.001 0.000 0.217 183 A C 2.161 179.701 177.584 -0.073 0.000 1.181 183 A CA 1.132 53.135 52.037 -0.056 0.000 0.623 183 A CB -0.512 18.459 19.000 -0.049 0.000 0.818 183 A HN 0.237 nan 8.150 nan 0.000 0.443 184 L N -0.064 121.104 121.223 -0.092 0.000 2.046 184 L HA -0.131 4.209 4.340 0.001 0.000 0.208 184 L C 2.279 179.105 176.870 -0.074 0.000 1.077 184 L CA 2.555 57.333 54.840 -0.104 0.000 0.747 184 L CB -0.530 41.459 42.059 -0.116 0.000 0.896 184 L HN 0.434 nan 8.230 nan 0.000 0.432 185 K N -1.235 119.111 120.400 -0.091 0.000 2.020 185 K HA -0.206 4.114 4.320 0.001 0.000 0.212 185 K C 1.923 178.527 176.600 0.007 0.000 1.050 185 K CA 2.237 58.481 56.287 -0.072 0.000 0.929 185 K CB -0.340 32.050 32.500 -0.184 0.000 0.714 185 K HN 0.426 nan 8.250 nan 0.000 0.443 186 T N 0.659 115.204 114.554 -0.014 0.000 2.607 186 T HA -0.189 4.162 4.350 0.001 0.000 0.267 186 T C 1.914 176.634 174.700 0.034 0.000 1.049 186 T CA 1.583 63.695 62.100 0.019 0.000 1.162 186 T CB -0.255 68.612 68.868 -0.002 0.000 0.863 186 T HN 0.312 nan 8.240 nan 0.000 0.424 187 R N 0.125 120.624 120.500 -0.001 0.000 2.097 187 R HA -0.097 4.243 4.340 0.001 0.000 0.236 187 R C 2.451 178.775 176.300 0.040 0.000 1.135 187 R CA 1.548 57.643 56.100 -0.009 0.000 0.934 187 R CB -0.421 29.826 30.300 -0.088 0.000 0.846 187 R HN 0.298 nan 8.270 nan 0.000 0.431 188 I N 0.486 121.091 120.570 0.058 0.000 2.226 188 I HA -0.224 3.947 4.170 0.001 0.000 0.245 188 I C 2.157 178.371 176.117 0.161 0.000 1.100 188 I CA 1.429 62.805 61.300 0.128 0.000 1.374 188 I CB -1.209 36.875 38.000 0.140 0.000 1.057 188 I HN 0.130 nan 8.210 nan 0.000 0.413 189 S N 1.253 117.063 115.700 0.184 0.000 2.419 189 S HA -0.126 4.344 4.470 0.001 0.000 0.233 189 S C 1.632 176.305 174.600 0.121 0.000 1.016 189 S CA 0.985 59.307 58.200 0.202 0.000 0.974 189 S CB -0.271 63.093 63.200 0.273 0.000 0.786 189 S HN 0.469 nan 8.310 nan 0.000 0.492 190 N N 0.980 119.736 118.700 0.094 0.000 2.446 190 N HA 0.154 4.894 4.740 0.001 0.000 0.179 190 N C 0.121 175.666 175.510 0.059 0.000 1.054 190 N CA 0.133 53.222 53.050 0.065 0.000 0.905 190 N CB -0.285 38.232 38.487 0.051 0.000 0.973 190 N HN 0.389 nan 8.380 nan 0.000 0.448 191 L N 2.052 123.320 121.223 0.074 0.000 2.540 191 L HA 0.004 4.344 4.340 0.001 0.000 0.276 191 L C -0.999 175.897 176.870 0.045 0.000 1.212 191 L CA -1.036 53.844 54.840 0.067 0.000 0.893 191 L CB 0.301 42.413 42.059 0.088 0.000 1.138 191 L HN -0.077 nan 8.230 nan 0.000 0.491 192 P HA -0.225 nan 4.420 nan 0.000 0.215 192 P C 1.628 178.933 177.300 0.007 0.000 1.163 192 P CA 1.927 65.036 63.100 0.015 0.000 0.894 192 P CB -0.031 31.674 31.700 0.010 0.000 0.791 193 T N -2.815 111.740 114.554 0.002 0.000 2.684 193 T HA -0.148 4.203 4.350 0.001 0.000 0.267 193 T C 1.806 176.502 174.700 -0.007 0.000 1.036 193 T CA 1.828 63.920 62.100 -0.014 0.000 1.148 193 T CB -1.622 67.224 68.868 -0.035 0.000 0.863 193 T HN -0.104 nan 8.240 nan 0.000 0.436 194 V N 1.958 121.878 119.914 0.010 0.000 2.358 194 V HA -0.096 4.024 4.120 0.001 0.000 0.246 194 V C 2.798 178.899 176.094 0.012 0.000 1.047 194 V CA 1.886 64.199 62.300 0.021 0.000 1.035 194 V CB -0.827 31.054 31.823 0.096 0.000 0.658 194 V HN 0.503 nan 8.190 nan 0.000 0.452 195 K N 0.566 120.979 120.400 0.021 0.000 2.074 195 K HA -0.285 4.035 4.320 0.001 0.000 0.209 195 K C 2.319 178.905 176.600 -0.025 0.000 1.048 195 K CA 2.072 58.362 56.287 0.006 0.000 0.926 195 K CB -0.183 32.326 32.500 0.015 0.000 0.713 195 K HN 0.412 nan 8.250 nan 0.000 0.444 196 K N -0.384 120.007 120.400 -0.016 0.000 2.057 196 K HA -0.152 4.168 4.320 0.001 0.000 0.206 196 K C 2.033 178.610 176.600 -0.039 0.000 1.050 196 K CA 1.181 57.452 56.287 -0.027 0.000 0.935 196 K CB -0.202 32.290 32.500 -0.014 0.000 0.715 196 K HN 0.121 nan 8.250 nan 0.000 0.439 197 F N 1.664 121.488 119.950 -0.210 0.000 2.216 197 F HA -0.089 4.438 4.527 0.001 0.000 0.300 197 F C 1.594 177.181 175.800 -0.355 0.000 1.085 197 F CA 1.177 58.991 58.000 -0.309 0.000 1.326 197 F CB 0.024 38.755 39.000 -0.448 0.000 1.027 197 F HN -0.030 nan 8.300 nan 0.000 0.497 198 L N -0.642 120.386 121.223 -0.325 0.000 2.341 198 L HA -0.023 4.317 4.340 0.001 0.000 0.214 198 L C 1.131 177.847 176.870 -0.256 0.000 1.115 198 L CA 0.221 54.839 54.840 -0.372 0.000 0.820 198 L CB -0.525 41.374 42.059 -0.267 0.000 0.944 198 L HN 0.044 nan 8.230 nan 0.000 0.452 199 Q N 0.264 119.954 119.800 -0.182 0.000 2.443 199 Q HA 0.144 4.485 4.340 0.001 0.000 0.232 199 Q C -2.055 173.852 176.000 -0.154 0.000 1.026 199 Q CA -1.799 53.927 55.803 -0.129 0.000 0.924 199 Q CB 0.269 28.956 28.738 -0.085 0.000 1.256 199 Q HN -0.061 nan 8.270 nan 0.000 0.519 200 P HA -0.029 nan 4.420 nan 0.000 0.268 200 P C 0.239 177.472 177.300 -0.112 0.000 1.208 200 P CA 0.855 63.890 63.100 -0.108 0.000 0.777 200 P CB 0.375 32.032 31.700 -0.071 0.000 0.875 201 G N 0.511 109.243 108.800 -0.113 0.000 2.199 201 G HA2 -0.253 3.708 3.960 0.001 0.000 0.254 201 G HA3 -0.253 3.708 3.960 0.001 0.000 0.254 201 G C 0.477 175.308 174.900 -0.114 0.000 0.982 201 G CA 0.400 45.442 45.100 -0.096 0.000 0.632 201 G HN 0.874 nan 8.290 nan 0.000 0.529 202 S N 0.290 115.887 115.700 -0.172 0.000 2.617 202 S HA 0.566 5.036 4.470 0.001 0.000 0.259 202 S C -0.840 173.660 174.600 -0.166 0.000 1.301 202 S CA -0.203 57.882 58.200 -0.191 0.000 0.984 202 S CB 1.335 64.342 63.200 -0.321 0.000 0.954 202 S HN 0.023 nan 8.310 nan 0.000 0.572 203 P HA 0.103 nan 4.420 nan 0.000 0.242 203 P C 0.197 177.518 177.300 0.036 0.000 1.197 203 P CA 0.140 63.307 63.100 0.111 0.000 0.765 203 P CB -0.013 31.900 31.700 0.355 0.000 0.936 204 R N 1.246 121.467 120.500 -0.465 0.000 2.484 204 R HA 0.080 4.420 4.340 0.001 0.000 0.293 204 R C -0.155 176.019 176.300 -0.210 0.000 1.023 204 R CA 0.213 55.936 56.100 -0.629 0.000 1.037 204 R CB 0.210 29.723 30.300 -1.312 0.000 0.951 204 R HN -0.126 nan 8.270 nan 0.000 0.418 205 K N 5.163 125.550 120.400 -0.022 0.000 2.098 205 K HA 0.402 4.723 4.320 0.001 0.000 0.258 205 K C -2.212 174.397 176.600 0.016 0.000 0.973 205 K CA -1.730 54.558 56.287 0.003 0.000 0.898 205 K CB 1.085 33.608 32.500 0.040 0.000 1.057 205 K HN 0.437 nan 8.250 nan 0.000 0.447 206 P HA 0.240 nan 4.420 nan 0.000 0.276 206 P C -2.595 174.715 177.300 0.015 0.000 1.244 206 P CA -1.608 61.496 63.100 0.007 0.000 0.801 206 P CB 0.004 31.699 31.700 -0.009 0.000 1.006 207 P HA 0.020 nan 4.420 nan 0.000 0.265 207 P C -0.264 177.044 177.300 0.013 0.000 1.187 207 P CA 0.505 63.597 63.100 -0.013 0.000 0.766 207 P CB 0.012 31.714 31.700 0.003 0.000 0.820 208 A N 2.852 125.686 122.820 0.022 0.000 2.440 208 A HA 0.403 4.723 4.320 0.001 0.000 0.251 208 A C 0.238 177.856 177.584 0.057 0.000 1.089 208 A CA -0.096 51.984 52.037 0.072 0.000 0.779 208 A CB -0.243 18.826 19.000 0.115 0.000 1.022 208 A HN 0.607 nan 8.150 nan 0.000 0.492 209 D N 0.906 121.345 120.400 0.065 0.000 2.467 209 D HA 0.582 5.222 4.640 0.001 0.000 0.245 209 D C 0.944 177.277 176.300 0.056 0.000 1.038 209 D CA -0.066 53.964 54.000 0.050 0.000 1.038 209 D CB 0.930 41.752 40.800 0.037 0.000 1.278 209 D HN 0.396 nan 8.370 nan 0.000 0.564 210 A N 0.347 123.192 122.820 0.041 0.000 1.903 210 A HA -0.307 4.014 4.320 0.001 0.000 0.219 210 A C 1.946 179.551 177.584 0.036 0.000 1.191 210 A CA 2.508 54.566 52.037 0.036 0.000 0.638 210 A CB -0.970 18.044 19.000 0.023 0.000 0.823 210 A HN 0.688 nan 8.150 nan 0.000 0.451 211 K N -0.562 119.857 120.400 0.033 0.000 2.032 211 K HA -0.156 4.164 4.320 0.001 0.000 0.209 211 K C 2.202 178.833 176.600 0.051 0.000 1.048 211 K CA 1.450 57.755 56.287 0.031 0.000 0.927 211 K CB -0.377 32.139 32.500 0.025 0.000 0.712 211 K HN 0.403 nan 8.250 nan 0.000 0.441 212 A N 1.320 124.190 122.820 0.083 0.000 1.902 212 A HA -0.164 4.157 4.320 0.001 0.000 0.217 212 A C 2.062 179.730 177.584 0.140 0.000 1.181 212 A CA 1.484 53.611 52.037 0.149 0.000 0.623 212 A CB -0.646 18.471 19.000 0.195 0.000 0.818 212 A HN 0.420 nan 8.150 nan 0.000 0.443 213 L N 0.489 121.781 121.223 0.114 0.000 2.017 213 L HA -0.176 4.165 4.340 0.001 0.000 0.208 213 L C 2.348 179.240 176.870 0.036 0.000 1.073 213 L CA 2.840 57.746 54.840 0.109 0.000 0.745 213 L CB -0.711 41.412 42.059 0.107 0.000 0.894 213 L HN 0.643 nan 8.230 nan 0.000 0.432 214 E N -0.565 119.640 120.200 0.009 0.000 2.160 214 E HA -0.273 4.078 4.350 0.001 0.000 0.195 214 E C 1.781 178.346 176.600 -0.059 0.000 0.991 214 E CA 1.753 58.132 56.400 -0.035 0.000 0.810 214 E CB -0.145 29.544 29.700 -0.019 0.000 0.742 214 E HN 0.753 nan 8.360 nan 0.000 0.466 215 E N -0.145 120.038 120.200 -0.030 0.000 2.190 215 E HA 0.030 4.380 4.350 0.001 0.000 0.191 215 E C 1.961 178.501 176.600 -0.099 0.000 0.978 215 E CA 0.536 56.909 56.400 -0.045 0.000 0.839 215 E CB 0.098 29.800 29.700 0.004 0.000 0.787 215 E HN 0.359 nan 8.360 nan 0.000 0.473 216 A N 1.428 124.186 122.820 -0.103 0.000 2.015 216 A HA -0.135 4.186 4.320 0.001 0.000 0.219 216 A C 2.039 179.616 177.584 -0.012 0.000 1.163 216 A CA 0.960 52.905 52.037 -0.155 0.000 0.646 216 A CB -0.302 18.573 19.000 -0.207 0.000 0.806 216 A HN 0.019 nan 8.150 nan 0.000 0.448 217 R N -0.244 120.121 120.500 -0.225 0.000 2.193 217 R HA -0.016 4.324 4.340 0.001 0.000 0.213 217 R C 1.734 177.858 176.300 -0.294 0.000 1.055 217 R CA 1.100 56.875 56.100 -0.543 0.000 0.995 217 R CB -0.091 29.844 30.300 -0.610 0.000 0.893 217 R HN 0.507 nan 8.270 nan 0.000 0.459 218 K N -0.024 120.257 120.400 -0.199 0.000 2.062 218 K HA -0.038 4.282 4.320 0.001 0.000 0.205 218 K C 1.963 178.460 176.600 -0.171 0.000 1.051 218 K CA 1.127 57.321 56.287 -0.155 0.000 0.941 218 K CB 0.049 32.476 32.500 -0.121 0.000 0.719 218 K HN 0.172 nan 8.250 nan 0.000 0.440 219 I N -0.179 120.238 120.570 -0.255 0.000 2.193 219 I HA -0.207 3.964 4.170 0.001 0.000 0.240 219 I C 1.724 177.595 176.117 -0.410 0.000 1.084 219 I CA 1.393 62.439 61.300 -0.424 0.000 1.365 219 I CB -0.104 37.443 38.000 -0.754 0.000 1.064 219 I HN 0.004 nan 8.210 nan 0.000 0.410 220 F N 0.121 120.063 119.950 -0.012 0.000 2.505 220 F HA 0.258 4.791 4.527 0.011 0.000 0.289 220 F C 0.637 176.483 175.800 0.077 0.000 1.101 220 F CA -0.188 57.859 58.000 0.078 0.000 1.446 220 F CB -0.140 38.988 39.000 0.213 0.000 1.123 220 F HN -0.163 nan 8.300 nan 0.000 0.564 221 R N 0.743 121.316 120.500 0.121 0.000 2.690 221 R HA -0.182 4.158 4.340 0.001 0.000 0.306 221 R C -1.243 175.114 176.300 0.096 0.000 0.979 221 R CA 0.311 56.405 56.100 -0.010 0.000 0.761 221 R CB -2.137 28.167 30.300 0.006 0.000 2.077 221 R HN 0.400 nan 8.270 nan 0.000 0.486 222 F N 0.000 119.975 119.950 0.041 0.000 2.286 222 F HA 0.000 4.534 4.527 0.011 0.000 0.279 222 F CA 0.000 58.011 58.000 0.018 0.000 1.383 222 F CB 0.000 39.001 39.000 0.001 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574