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 2o07_1_B DATA FIRST_RESID 15 DATA SEQUENCE AIREGWFRET CSLWPGQALS LQVEQLLHHR RSRYQDILVF RSKTYGNVLV DATA SEQUENCE LDGVIQCTER DEFSYQEMIA NLPLCSHPNP RKVLIIGGGD GGVLREVVKH DATA SEQUENCE PSVESVVQCE IDEDVIQVSK KFLPGMAIGY SSSKLTLHVG DGFEFMKQNQ DATA SEQUENCE DAFDVIITDS SDPMGPAESL FKESYYQLMK TALKEDGVLC CQGECQWLHL DATA SEQUENCE DLIKEMRQFC QSLFPVVAYA YCTIPTYPSG QIGFMLCSKN PSTNFQEPVQ DATA SEQUENCE PLTQQQVAQM QLKYYNSDVH RAAFVLPEFA RKALN 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.706 177.584 0.204 0.000 1.274 15 A CA 0.000 52.160 52.037 0.204 0.000 0.836 15 A CB 0.000 19.197 19.000 0.328 0.000 0.831 16 I N 1.924 122.582 120.570 0.146 0.000 2.321 16 I HA 0.471 4.643 4.170 0.004 0.000 0.291 16 I C -0.147 176.001 176.117 0.052 0.000 0.998 16 I CA -0.267 61.078 61.300 0.075 0.000 1.227 16 I CB 1.378 39.368 38.000 -0.016 0.000 1.368 16 I HN 0.200 nan 8.210 nan 0.000 0.466 17 R N 5.197 125.733 120.500 0.059 0.000 2.513 17 R HA 0.363 4.705 4.340 0.004 0.000 0.301 17 R C -0.600 175.760 176.300 0.100 0.000 0.968 17 R CA -0.820 55.313 56.100 0.055 0.000 0.872 17 R CB 1.457 31.773 30.300 0.027 0.000 1.177 17 R HN 0.564 nan 8.270 nan 0.000 0.444 18 E N 1.427 121.676 120.200 0.082 0.000 2.228 18 E HA -0.282 4.070 4.350 0.004 0.000 0.213 18 E C 0.560 177.279 176.600 0.199 0.000 1.282 18 E CA 0.685 57.154 56.400 0.115 0.000 0.707 18 E CB -1.187 28.576 29.700 0.106 0.000 1.150 18 E HN 1.154 nan 8.360 nan 0.000 0.362 19 G N -1.687 107.170 108.800 0.096 0.000 2.162 19 G HA2 -0.302 3.660 3.960 0.004 0.000 0.260 19 G HA3 -0.302 3.660 3.960 0.004 0.000 0.260 19 G C -0.338 174.477 174.900 -0.142 0.000 0.976 19 G CA 0.376 45.465 45.100 -0.018 0.000 0.655 19 G HN 0.299 nan 8.290 nan 0.000 0.533 20 W N -0.864 120.393 121.300 -0.071 0.000 2.844 20 W HA 0.712 5.374 4.660 0.003 0.000 0.340 20 W C -0.356 176.109 176.519 -0.091 0.000 1.093 20 W CA -1.537 55.763 57.345 -0.075 0.000 1.212 20 W CB 1.055 30.483 29.460 -0.053 0.000 1.422 20 W HN 0.149 nan 8.180 nan 0.000 0.515 21 F N 4.134 124.066 119.950 -0.030 0.000 2.404 21 F HA 0.577 5.106 4.527 0.003 0.000 0.354 21 F C -0.070 175.791 175.800 0.101 0.000 1.122 21 F CA -1.145 56.809 58.000 -0.077 0.000 1.080 21 F CB 0.628 39.422 39.000 -0.343 0.000 1.131 21 F HN 0.283 nan 8.300 nan 0.000 0.471 22 R N 5.578 125.626 120.500 -0.753 0.000 2.295 22 R HA 0.229 4.571 4.340 0.004 0.000 0.324 22 R C -0.764 175.044 176.300 -0.821 0.000 0.968 22 R CA -0.539 55.218 56.100 -0.572 0.000 0.837 22 R CB 0.958 31.097 30.300 -0.269 0.000 1.133 22 R HN 0.804 nan 8.270 nan 0.000 0.450 23 E N 3.726 123.648 120.200 -0.464 0.000 2.105 23 E HA 0.100 4.452 4.350 0.004 0.000 0.285 23 E C -1.016 175.643 176.600 0.099 0.000 1.055 23 E CA -0.226 56.111 56.400 -0.105 0.000 0.843 23 E CB 0.810 30.659 29.700 0.249 0.000 1.067 23 E HN 0.653 nan 8.360 nan 0.000 0.398 24 T N 0.697 115.262 114.554 0.020 0.000 2.885 24 T HA 0.592 4.944 4.350 0.004 0.000 0.285 24 T C -0.527 174.046 174.700 -0.211 0.000 1.019 24 T CA -0.875 61.205 62.100 -0.033 0.000 1.010 24 T CB 1.600 70.416 68.868 -0.087 0.000 1.022 24 T HN 0.460 nan 8.240 nan 0.000 0.466 25 C N 2.162 121.112 119.300 -0.584 0.000 3.113 25 C HA 0.564 5.026 4.460 0.004 0.000 0.376 25 C C 1.709 176.236 174.990 -0.772 0.000 1.077 25 C CA 0.115 58.616 59.018 -0.863 0.000 1.253 25 C CB 0.847 27.631 27.740 -1.594 0.000 1.637 25 C HN 1.200 nan 8.230 nan 0.000 0.535 26 S N 3.212 118.630 115.700 -0.471 0.000 2.440 26 S HA -0.130 4.342 4.470 0.004 0.000 0.238 26 S C 1.316 175.750 174.600 -0.276 0.000 1.010 26 S CA 1.441 59.461 58.200 -0.300 0.000 0.972 26 S CB -0.457 62.624 63.200 -0.198 0.000 0.774 26 S HN 0.823 nan 8.310 nan 0.000 0.501 27 L N -0.372 120.602 121.223 -0.415 0.000 2.478 27 L HA 0.144 4.486 4.340 0.004 0.000 0.223 27 L C 0.542 177.547 176.870 0.226 0.000 1.140 27 L CA 0.261 55.029 54.840 -0.119 0.000 0.842 27 L CB -0.422 41.572 42.059 -0.108 0.000 0.953 27 L HN 0.722 nan 8.230 nan 0.000 0.452 28 W N -0.867 120.465 121.300 0.053 0.000 1.949 28 W HA 0.448 5.110 4.660 0.004 0.000 0.299 28 W C -2.885 173.627 176.519 -0.012 0.000 0.959 28 W CA -2.236 55.118 57.345 0.014 0.000 1.665 28 W CB -0.841 28.625 29.460 0.009 0.000 1.829 28 W HN -0.302 nan 8.180 nan 0.000 0.375 29 P HA 0.275 nan 4.420 nan 0.000 0.275 29 P C 1.099 178.412 177.300 0.021 0.000 1.228 29 P CA 1.174 64.260 63.100 -0.024 0.000 0.786 29 P CB 1.534 33.212 31.700 -0.037 0.000 0.927 30 G N 1.102 109.903 108.800 0.002 0.000 2.179 30 G HA2 -0.203 3.759 3.960 0.004 0.000 0.260 30 G HA3 -0.203 3.759 3.960 0.004 0.000 0.260 30 G C -0.033 174.880 174.900 0.021 0.000 0.977 30 G CA 0.539 45.641 45.100 0.003 0.000 0.641 30 G HN 0.913 nan 8.290 nan 0.000 0.533 31 Q N -1.020 118.823 119.800 0.072 0.000 2.451 31 Q HA 0.843 5.185 4.340 0.004 0.000 0.281 31 Q C -0.775 175.314 176.000 0.148 0.000 1.099 31 Q CA -0.605 55.248 55.803 0.083 0.000 0.806 31 Q CB 2.449 31.234 28.738 0.079 0.000 1.419 31 Q HN 1.573 nan 8.270 nan 0.000 0.427 32 A N 1.728 124.596 122.820 0.080 0.000 2.540 32 A HA 0.529 4.851 4.320 0.004 0.000 0.297 32 A C -1.947 175.648 177.584 0.020 0.000 1.056 32 A CA -0.691 51.398 52.037 0.087 0.000 0.700 32 A CB 1.794 20.808 19.000 0.023 0.000 1.280 32 A HN 0.689 nan 8.150 nan 0.000 0.398 33 L N 1.840 123.079 121.223 0.028 0.000 2.305 33 L HA 0.705 5.047 4.340 0.004 0.000 0.281 33 L C -0.039 176.852 176.870 0.035 0.000 1.085 33 L CA 0.553 55.401 54.840 0.012 0.000 0.813 33 L CB 1.355 43.410 42.059 -0.006 0.000 1.157 33 L HN 0.589 nan 8.230 nan 0.000 0.436 34 S N 5.614 121.357 115.700 0.071 0.000 2.501 34 S HA 0.728 5.200 4.470 0.004 0.000 0.301 34 S C -0.641 174.220 174.600 0.436 0.000 1.096 34 S CA -0.602 57.725 58.200 0.212 0.000 1.063 34 S CB 1.324 64.620 63.200 0.160 0.000 1.042 34 S HN 0.540 nan 8.310 nan 0.000 0.494 35 L N 2.211 123.712 121.223 0.463 0.000 2.365 35 L HA 0.496 4.838 4.340 0.004 0.000 0.273 35 L C 0.047 176.933 176.870 0.025 0.000 1.000 35 L CA -0.639 54.386 54.840 0.309 0.000 0.819 35 L CB 1.755 44.009 42.059 0.324 0.000 1.284 35 L HN 0.592 nan 8.230 nan 0.000 0.418 36 Q N 1.703 121.147 119.800 -0.594 0.000 2.304 36 Q HA 0.359 4.701 4.340 0.004 0.000 0.260 36 Q C -1.138 174.593 176.000 -0.448 0.000 0.965 36 Q CA -0.455 54.664 55.803 -1.139 0.000 0.898 36 Q CB 1.470 29.311 28.738 -1.496 0.000 1.196 36 Q HN 0.442 nan 8.270 nan 0.000 0.402 37 V N 4.543 124.197 119.914 -0.434 0.000 2.407 37 V HA 0.063 4.185 4.120 0.004 0.000 0.278 37 V C 0.872 176.874 176.094 -0.153 0.000 1.037 37 V CA -0.328 61.815 62.300 -0.262 0.000 0.900 37 V CB 1.377 32.953 31.823 -0.411 0.000 0.983 37 V HN 0.919 nan 8.190 nan 0.000 0.459 38 E N 3.274 123.451 120.200 -0.040 0.000 2.140 38 E HA 0.035 4.388 4.350 0.004 0.000 0.191 38 E C 0.463 177.054 176.600 -0.015 0.000 0.973 38 E CA 0.699 57.079 56.400 -0.032 0.000 0.829 38 E CB 0.625 30.322 29.700 -0.005 0.000 0.781 38 E HN 0.765 nan 8.360 nan 0.000 0.466 39 Q N 0.417 120.227 119.800 0.017 0.000 2.313 39 Q HA 0.233 4.575 4.340 0.004 0.000 0.260 39 Q C -1.628 174.395 176.000 0.038 0.000 0.972 39 Q CA -0.585 55.229 55.803 0.018 0.000 0.886 39 Q CB 1.410 30.163 28.738 0.026 0.000 1.373 39 Q HN 0.092 nan 8.270 nan 0.000 0.416 40 L N 4.606 125.836 121.223 0.011 0.000 2.499 40 L HA 0.117 4.459 4.340 0.004 0.000 0.273 40 L C -0.449 176.410 176.870 -0.017 0.000 1.195 40 L CA 1.008 55.858 54.840 0.017 0.000 0.882 40 L CB 0.465 42.528 42.059 0.007 0.000 1.133 40 L HN 0.924 nan 8.230 nan 0.000 0.483 41 L N 4.283 125.448 121.223 -0.097 0.000 2.500 41 L HA 0.148 4.490 4.340 0.004 0.000 0.219 41 L C 1.428 178.163 176.870 -0.226 0.000 1.057 41 L CA 0.092 54.772 54.840 -0.266 0.000 0.854 41 L CB -0.129 41.520 42.059 -0.683 0.000 1.078 41 L HN 0.835 nan 8.230 nan 0.000 0.480 42 H N -1.199 117.712 119.070 -0.266 0.000 1.785 42 H HA 0.057 4.615 4.556 0.003 0.000 0.156 42 H C -0.102 175.262 175.328 0.060 0.000 1.015 42 H CA -0.111 55.867 56.048 -0.116 0.000 1.056 42 H CB 0.673 30.327 29.762 -0.181 0.000 0.903 42 H HN 0.125 nan 8.280 nan 0.000 0.313 43 H N 0.850 119.814 119.070 -0.175 0.000 2.281 43 H HA -0.131 4.427 4.556 0.003 0.000 0.297 43 H C -0.116 175.028 175.328 -0.307 0.000 0.833 43 H CA 0.638 56.577 56.048 -0.181 0.000 0.978 43 H CB -0.331 29.379 29.762 -0.088 0.000 1.566 43 H HN 0.649 nan 8.280 nan 0.000 0.293 44 R N 3.553 124.042 120.500 -0.018 0.000 2.740 44 R HA 0.599 4.941 4.340 0.004 0.000 0.273 44 R C -0.629 175.746 176.300 0.125 0.000 0.998 44 R CA -0.710 55.382 56.100 -0.014 0.000 0.900 44 R CB 1.331 31.594 30.300 -0.062 0.000 1.223 44 R HN 0.469 nan 8.270 nan 0.000 0.466 45 R N 1.621 122.163 120.500 0.070 0.000 2.254 45 R HA 0.362 4.704 4.340 0.004 0.000 0.318 45 R C 0.197 176.544 176.300 0.079 0.000 1.031 45 R CA 0.241 56.389 56.100 0.080 0.000 0.905 45 R CB 1.487 31.807 30.300 0.034 0.000 1.050 45 R HN 0.939 nan 8.270 nan 0.000 0.456 46 S N 2.214 117.976 115.700 0.102 0.000 2.671 46 S HA 0.182 4.654 4.470 0.004 0.000 0.272 46 S C 1.210 175.822 174.600 0.021 0.000 1.174 46 S CA -0.773 57.483 58.200 0.094 0.000 1.004 46 S CB 1.374 64.671 63.200 0.161 0.000 1.077 46 S HN 0.706 nan 8.310 nan 0.000 0.553 47 R N -0.709 119.756 120.500 -0.059 0.000 2.200 47 R HA -0.124 4.218 4.340 0.004 0.000 0.234 47 R C 0.867 176.910 176.300 -0.427 0.000 1.127 47 R CA 1.598 57.519 56.100 -0.299 0.000 0.989 47 R CB -0.349 29.656 30.300 -0.491 0.000 0.869 47 R HN 0.840 nan 8.270 nan 0.000 0.459 48 Y N -1.184 119.137 120.300 0.034 0.000 2.558 48 Y HA 0.173 4.725 4.550 0.003 0.000 0.273 48 Y C 0.586 176.508 175.900 0.037 0.000 1.100 48 Y CA -0.102 58.018 58.100 0.033 0.000 1.276 48 Y CB 0.633 39.113 38.460 0.033 0.000 1.196 48 Y HN 0.069 nan 8.280 nan 0.000 0.527 49 Q N -0.894 119.015 119.800 0.181 0.000 2.756 49 Q HA 0.238 4.581 4.340 0.004 0.000 0.295 49 Q C -2.065 174.012 176.000 0.127 0.000 0.903 49 Q CA -0.987 54.898 55.803 0.137 0.000 0.768 49 Q CB 1.624 30.445 28.738 0.137 0.000 1.472 49 Q HN -0.034 nan 8.270 nan 0.000 0.416 50 D N 0.943 121.417 120.400 0.124 0.000 2.312 50 D HA 0.421 5.064 4.640 0.004 0.000 0.252 50 D C -0.909 175.478 176.300 0.145 0.000 1.150 50 D CA -0.149 53.945 54.000 0.157 0.000 0.870 50 D CB 0.643 41.557 40.800 0.190 0.000 1.153 50 D HN 0.441 nan 8.370 nan 0.000 0.457 51 I N 4.516 125.193 120.570 0.178 0.000 2.355 51 I HA 0.280 4.452 4.170 0.004 0.000 0.288 51 I C -0.773 175.420 176.117 0.126 0.000 0.999 51 I CA -1.066 60.325 61.300 0.151 0.000 1.163 51 I CB 1.292 39.420 38.000 0.213 0.000 1.316 51 I HN 0.250 nan 8.210 nan 0.000 0.454 52 L N 8.467 129.653 121.223 -0.063 0.000 2.362 52 L HA 0.737 5.079 4.340 0.004 0.000 0.275 52 L C -1.144 175.628 176.870 -0.163 0.000 0.998 52 L CA -0.397 54.307 54.840 -0.227 0.000 0.820 52 L CB 1.877 43.611 42.059 -0.540 0.000 1.270 52 L HN 0.310 nan 8.230 nan 0.000 0.415 53 V N 5.759 125.590 119.914 -0.139 0.000 2.656 53 V HA 0.660 4.782 4.120 0.004 0.000 0.307 53 V C -0.769 175.202 176.094 -0.205 0.000 1.051 53 V CA -0.418 61.716 62.300 -0.278 0.000 0.893 53 V CB 1.604 33.182 31.823 -0.409 0.000 0.999 53 V HN 0.716 nan 8.190 nan 0.000 0.426 54 F N 1.662 121.445 119.950 -0.278 0.000 2.613 54 F HA 0.730 5.259 4.527 0.003 0.000 0.310 54 F C -0.611 175.096 175.800 -0.156 0.000 1.085 54 F CA -1.389 56.480 58.000 -0.219 0.000 0.945 54 F CB 1.642 40.530 39.000 -0.187 0.000 1.298 54 F HN 0.426 nan 8.300 nan 0.000 0.455 55 R N 2.538 123.107 120.500 0.115 0.000 2.248 55 R HA 0.479 4.821 4.340 0.004 0.000 0.328 55 R C -0.327 176.113 176.300 0.234 0.000 1.067 55 R CA -0.108 56.042 56.100 0.082 0.000 0.924 55 R CB 0.577 30.909 30.300 0.054 0.000 1.013 55 R HN 0.983 nan 8.270 nan 0.000 0.454 56 S N 2.874 118.692 115.700 0.197 0.000 2.632 56 S HA 0.119 4.591 4.470 0.004 0.000 0.271 56 S C 0.987 175.650 174.600 0.104 0.000 1.260 56 S CA -0.777 57.579 58.200 0.260 0.000 1.010 56 S CB 1.798 65.177 63.200 0.300 0.000 0.965 56 S HN 0.801 nan 8.310 nan 0.000 0.534 57 K N 0.293 120.715 120.400 0.036 0.000 2.057 57 K HA -0.117 4.205 4.320 0.004 0.000 0.207 57 K C 1.484 178.095 176.600 0.018 0.000 1.049 57 K CA 1.896 58.178 56.287 -0.008 0.000 0.931 57 K CB -0.537 31.913 32.500 -0.083 0.000 0.714 57 K HN 0.913 nan 8.250 nan 0.000 0.440 58 T N -3.785 110.813 114.554 0.073 0.000 3.043 58 T HA 0.119 4.471 4.350 0.004 0.000 0.272 58 T C 0.654 175.283 174.700 -0.119 0.000 0.990 58 T CA -0.433 61.673 62.100 0.010 0.000 0.897 58 T CB 0.053 68.939 68.868 0.031 0.000 1.111 58 T HN 0.099 nan 8.240 nan 0.000 0.529 59 Y N 2.025 122.330 120.300 0.008 0.000 2.612 59 Y HA 0.543 5.095 4.550 0.004 0.000 0.250 59 Y C 1.696 177.580 175.900 -0.027 0.000 1.175 59 Y CA -0.371 57.727 58.100 -0.004 0.000 1.205 59 Y CB 0.530 38.984 38.460 -0.010 0.000 1.201 59 Y HN 0.536 nan 8.280 nan 0.000 0.532 60 G N 0.957 109.790 108.800 0.054 0.000 2.569 60 G HA2 -0.309 3.653 3.960 0.004 0.000 0.259 60 G HA3 -0.309 3.653 3.960 0.004 0.000 0.259 60 G C -0.322 174.570 174.900 -0.014 0.000 1.263 60 G CA -0.476 44.637 45.100 0.021 0.000 0.928 60 G HN 0.246 nan 8.290 nan 0.000 0.572 61 N N -0.514 118.161 118.700 -0.041 0.000 2.503 61 N HA 0.499 5.241 4.740 0.004 0.000 0.267 61 N C -0.048 175.315 175.510 -0.244 0.000 1.214 61 N CA 0.041 53.013 53.050 -0.131 0.000 0.959 61 N CB 1.486 39.937 38.487 -0.060 0.000 1.142 61 N HN 0.683 nan 8.380 nan 0.000 0.455 62 V N 2.266 121.875 119.914 -0.509 0.000 2.483 62 V HA 0.313 4.435 4.120 0.004 0.000 0.297 62 V C -0.450 175.290 176.094 -0.590 0.000 1.027 62 V CA -0.881 61.026 62.300 -0.655 0.000 0.855 62 V CB 1.752 32.855 31.823 -1.200 0.000 0.995 62 V HN 0.418 nan 8.190 nan 0.000 0.424 63 L N 6.785 127.806 121.223 -0.337 0.000 2.282 63 L HA 0.779 5.121 4.340 0.004 0.000 0.288 63 L C -0.571 176.184 176.870 -0.193 0.000 1.033 63 L CA 0.178 54.883 54.840 -0.225 0.000 0.807 63 L CB 1.583 43.580 42.059 -0.102 0.000 1.209 63 L HN 0.463 nan 8.230 nan 0.000 0.423 64 V N 6.513 126.316 119.914 -0.185 0.000 2.531 64 V HA 0.493 4.615 4.120 0.004 0.000 0.301 64 V C -0.372 175.699 176.094 -0.038 0.000 1.034 64 V CA -0.573 61.653 62.300 -0.123 0.000 0.865 64 V CB 1.699 33.350 31.823 -0.286 0.000 0.995 64 V HN 0.605 nan 8.190 nan 0.000 0.424 65 L N 3.524 124.767 121.223 0.032 0.000 2.356 65 L HA 0.590 4.932 4.340 0.004 0.000 0.277 65 L C -0.006 176.917 176.870 0.088 0.000 0.996 65 L CA -0.707 54.170 54.840 0.060 0.000 0.822 65 L CB 1.634 43.730 42.059 0.062 0.000 1.256 65 L HN 0.606 nan 8.230 nan 0.000 0.413 66 D N 3.373 123.830 120.400 0.094 0.000 2.702 66 D HA -0.213 4.429 4.640 0.004 0.000 0.233 66 D C 1.243 177.616 176.300 0.121 0.000 1.164 66 D CA 1.599 55.659 54.000 0.100 0.000 0.638 66 D CB -0.634 40.211 40.800 0.074 0.000 1.041 66 D HN 1.109 nan 8.370 nan 0.000 0.422 67 G N -2.334 106.564 108.800 0.163 0.000 2.184 67 G HA2 -0.335 3.627 3.960 0.004 0.000 0.264 67 G HA3 -0.335 3.627 3.960 0.004 0.000 0.264 67 G C 0.414 175.524 174.900 0.351 0.000 0.975 67 G CA 0.354 45.620 45.100 0.277 0.000 0.642 67 G HN 0.607 nan 8.290 nan 0.000 0.536 68 V N 2.061 122.131 119.914 0.260 0.000 2.407 68 V HA 0.474 4.596 4.120 0.004 0.000 0.278 68 V C 1.111 177.352 176.094 0.244 0.000 1.037 68 V CA -0.808 61.686 62.300 0.323 0.000 0.900 68 V CB 1.580 33.582 31.823 0.298 0.000 0.983 68 V HN 0.318 nan 8.190 nan 0.000 0.459 69 I N 5.105 125.843 120.570 0.281 0.000 2.662 69 I HA -0.015 4.157 4.170 0.004 0.000 0.285 69 I C 1.342 177.563 176.117 0.174 0.000 1.161 69 I CA 0.192 61.592 61.300 0.166 0.000 1.415 69 I CB 0.655 38.755 38.000 0.167 0.000 1.385 69 I HN 0.707 nan 8.210 nan 0.000 0.552 70 Q N 5.493 125.344 119.800 0.086 0.000 2.134 70 Q HA 0.090 4.432 4.340 0.004 0.000 0.195 70 Q C 0.368 176.406 176.000 0.064 0.000 0.958 70 Q CA 0.795 56.657 55.803 0.097 0.000 0.840 70 Q CB 0.250 29.007 28.738 0.033 0.000 0.918 70 Q HN 0.871 nan 8.270 nan 0.000 0.467 71 C N -1.483 117.783 119.300 -0.056 0.000 3.312 71 C HA 0.797 5.259 4.460 0.004 0.000 0.332 71 C C -0.296 174.602 174.990 -0.154 0.000 1.340 71 C CA -0.883 58.051 59.018 -0.139 0.000 1.265 71 C CB 1.269 28.961 27.740 -0.080 0.000 1.563 71 C HN 0.387 nan 8.230 nan 0.000 0.471 72 T N -2.394 112.077 114.554 -0.139 0.000 2.900 72 T HA 0.532 4.884 4.350 0.004 0.000 0.295 72 T C 0.285 174.980 174.700 -0.008 0.000 1.044 72 T CA -0.348 61.708 62.100 -0.073 0.000 0.995 72 T CB 1.707 70.583 68.868 0.013 0.000 1.072 72 T HN 0.791 nan 8.240 nan 0.000 0.473 73 E N 0.639 120.848 120.200 0.014 0.000 2.204 73 E HA -0.125 4.227 4.350 0.004 0.000 0.195 73 E C 2.123 178.779 176.600 0.093 0.000 0.990 73 E CA 0.641 57.069 56.400 0.046 0.000 0.821 73 E CB 0.036 29.756 29.700 0.033 0.000 0.750 73 E HN 0.653 nan 8.360 nan 0.000 0.477 74 R N 1.360 121.916 120.500 0.095 0.000 2.081 74 R HA -0.150 4.192 4.340 0.004 0.000 0.235 74 R C 1.271 177.695 176.300 0.206 0.000 1.131 74 R CA 2.032 58.190 56.100 0.096 0.000 0.960 74 R CB 0.138 30.383 30.300 -0.091 0.000 0.856 74 R HN 0.167 nan 8.270 nan 0.000 0.436 75 D N -0.706 119.756 120.400 0.104 0.000 2.469 75 D HA -0.068 4.574 4.640 0.004 0.000 0.213 75 D C 1.010 177.093 176.300 -0.362 0.000 1.135 75 D CA 0.188 54.100 54.000 -0.147 0.000 0.834 75 D CB 0.139 40.883 40.800 -0.093 0.000 1.009 75 D HN 0.438 nan 8.370 nan 0.000 0.507 76 E N 1.160 121.287 120.200 -0.122 0.000 2.171 76 E HA -0.251 4.101 4.350 0.004 0.000 0.197 76 E C 1.784 178.346 176.600 -0.063 0.000 0.997 76 E CA 1.396 57.739 56.400 -0.096 0.000 0.810 76 E CB -1.428 28.275 29.700 0.005 0.000 0.738 76 E HN 0.467 nan 8.360 nan 0.000 0.467 77 F N 2.048 122.017 119.950 0.031 0.000 2.154 77 F HA -0.192 4.337 4.527 0.004 0.000 0.301 77 F C 2.125 177.943 175.800 0.029 0.000 1.087 77 F CA 1.262 59.291 58.000 0.048 0.000 1.274 77 F CB -1.217 37.823 39.000 0.067 0.000 1.009 77 F HN 0.095 nan 8.300 nan 0.000 0.485 78 S N 0.077 115.347 115.700 -0.717 0.000 2.343 78 S HA -0.284 4.188 4.470 0.004 0.000 0.219 78 S C 1.952 176.308 174.600 -0.407 0.000 1.033 78 S CA 1.103 58.879 58.200 -0.707 0.000 1.014 78 S CB -1.705 60.845 63.200 -1.083 0.000 0.915 78 S HN 0.605 nan 8.310 nan 0.000 0.435 79 Y N 2.266 122.381 120.300 -0.308 0.000 2.128 79 Y HA -0.174 4.378 4.550 0.003 0.000 0.284 79 Y C 2.705 178.592 175.900 -0.022 0.000 1.154 79 Y CA 2.085 60.173 58.100 -0.020 0.000 1.149 79 Y CB -0.567 37.955 38.460 0.103 0.000 0.976 79 Y HN 0.180 nan 8.280 nan 0.000 0.505 80 Q N 0.610 120.458 119.800 0.081 0.000 2.084 80 Q HA -0.165 4.177 4.340 0.004 0.000 0.202 80 Q C 2.149 178.080 176.000 -0.114 0.000 0.978 80 Q CA 2.180 57.984 55.803 0.002 0.000 0.844 80 Q CB -0.210 28.581 28.738 0.089 0.000 0.898 80 Q HN 0.630 nan 8.270 nan 0.000 0.426 81 E N -1.024 119.148 120.200 -0.046 0.000 2.106 81 E HA -0.136 4.216 4.350 0.004 0.000 0.192 81 E C 1.773 178.272 176.600 -0.169 0.000 0.984 81 E CA 0.883 57.263 56.400 -0.034 0.000 0.806 81 E CB 0.013 29.811 29.700 0.164 0.000 0.750 81 E HN 0.293 nan 8.360 nan 0.000 0.458 82 M N 0.324 119.784 119.600 -0.233 0.000 2.123 82 M HA -0.068 4.415 4.480 0.004 0.000 0.263 82 M C 2.483 178.319 176.300 -0.774 0.000 1.069 82 M CA 1.075 56.146 55.300 -0.381 0.000 1.133 82 M CB -0.648 31.721 32.600 -0.384 0.000 1.356 82 M HN 0.164 nan 8.290 nan 0.000 0.415 83 I N 0.211 120.194 120.570 -0.978 0.000 2.454 83 I HA -0.239 3.933 4.170 0.004 0.000 0.254 83 I C 2.187 177.983 176.117 -0.535 0.000 1.156 83 I CA 1.051 61.769 61.300 -0.969 0.000 1.433 83 I CB -0.029 37.475 38.000 -0.826 0.000 1.082 83 I HN 0.180 nan 8.210 nan 0.000 0.432 84 A N 0.469 123.040 122.820 -0.414 0.000 1.861 84 A HA -0.131 4.191 4.320 0.004 0.000 0.212 84 A C 1.914 179.299 177.584 -0.330 0.000 1.199 84 A CA 1.595 53.446 52.037 -0.310 0.000 0.613 84 A CB -0.684 18.180 19.000 -0.228 0.000 0.846 84 A HN 0.461 nan 8.150 nan 0.000 0.446 85 N N -0.110 118.352 118.700 -0.398 0.000 2.354 85 N HA 0.073 4.816 4.740 0.004 0.000 0.179 85 N C 1.546 176.913 175.510 -0.237 0.000 1.021 85 N CA 0.648 53.404 53.050 -0.491 0.000 0.887 85 N CB -0.234 37.552 38.487 -1.168 0.000 0.974 85 N HN 0.402 nan 8.380 nan 0.000 0.437 86 L N 1.051 122.161 121.223 -0.188 0.000 1.971 86 L HA -0.155 4.187 4.340 0.004 0.000 0.215 86 L C -0.582 176.373 176.870 0.142 0.000 1.072 86 L CA 1.553 56.376 54.840 -0.028 0.000 0.758 86 L CB -1.581 40.315 42.059 -0.271 0.000 0.889 86 L HN 0.234 nan 8.230 nan 0.000 0.433 87 P HA -0.154 nan 4.420 nan 0.000 0.215 87 P C 1.998 179.356 177.300 0.096 0.000 1.157 87 P CA 1.521 64.694 63.100 0.120 0.000 0.859 87 P CB 0.029 31.731 31.700 0.003 0.000 0.786 88 L N -0.516 120.666 121.223 -0.069 0.000 2.042 88 L HA -0.157 4.185 4.340 0.004 0.000 0.210 88 L C 2.598 179.477 176.870 0.015 0.000 1.076 88 L CA 1.566 56.311 54.840 -0.158 0.000 0.749 88 L CB -1.096 40.618 42.059 -0.575 0.000 0.893 88 L HN 0.027 nan 8.230 nan 0.000 0.432 89 C N -1.260 118.104 119.300 0.107 0.000 2.576 89 C HA 0.023 4.486 4.460 0.004 0.000 0.267 89 C C 2.449 177.545 174.990 0.177 0.000 1.364 89 C CA 0.255 59.384 59.018 0.185 0.000 1.723 89 C CB -0.801 27.100 27.740 0.269 0.000 1.778 89 C HN 0.384 nan 8.230 nan 0.000 0.572 90 S N -1.044 114.799 115.700 0.238 0.000 2.577 90 S HA 0.072 4.544 4.470 0.004 0.000 0.219 90 S C 0.214 174.844 174.600 0.050 0.000 0.962 90 S CA 0.130 58.425 58.200 0.157 0.000 0.921 90 S CB -0.329 63.061 63.200 0.317 0.000 0.789 90 S HN 0.710 nan 8.310 nan 0.000 0.497 91 H N 1.813 120.889 119.070 0.009 0.000 2.529 91 H HA 0.287 4.845 4.556 0.003 0.000 0.348 91 H C -2.448 172.875 175.328 -0.007 0.000 1.079 91 H CA -1.868 54.172 56.048 -0.013 0.000 1.198 91 H CB 2.383 32.146 29.762 0.001 0.000 1.521 91 H HN -0.091 nan 8.280 nan 0.000 0.514 92 P HA -0.042 nan 4.420 nan 0.000 0.225 92 P C -0.018 177.383 177.300 0.169 0.000 1.156 92 P CA 0.860 63.997 63.100 0.062 0.000 0.787 92 P CB 0.905 32.582 31.700 -0.038 0.000 0.802 93 N N -0.715 118.215 118.700 0.383 0.000 2.732 93 N HA 0.154 4.896 4.740 0.004 0.000 0.230 93 N C -2.955 172.606 175.510 0.085 0.000 1.487 93 N CA -1.067 52.111 53.050 0.213 0.000 0.765 93 N CB 1.267 39.839 38.487 0.141 0.000 1.384 93 N HN -0.091 nan 8.380 nan 0.000 0.530 94 P HA 0.275 nan 4.420 nan 0.000 0.287 94 P C -0.196 177.008 177.300 -0.159 0.000 1.307 94 P CA -0.203 62.667 63.100 -0.384 0.000 0.777 94 P CB 1.437 32.900 31.700 -0.395 0.000 0.883 95 R N 1.720 122.146 120.500 -0.124 0.000 2.310 95 R HA 0.189 4.531 4.340 0.004 0.000 0.199 95 R C 0.111 176.399 176.300 -0.020 0.000 0.891 95 R CA 0.143 56.216 56.100 -0.045 0.000 1.060 95 R CB 0.436 30.723 30.300 -0.021 0.000 1.188 95 R HN 0.319 nan 8.270 nan 0.000 0.607 96 K N 1.758 122.153 120.400 -0.009 0.000 2.413 96 K HA 0.442 4.764 4.320 0.004 0.000 0.257 96 K C -0.859 175.848 176.600 0.179 0.000 0.946 96 K CA -0.601 55.736 56.287 0.084 0.000 0.823 96 K CB 2.804 35.336 32.500 0.054 0.000 1.109 96 K HN -0.190 nan 8.250 nan 0.000 0.427 97 V N 3.174 123.187 119.914 0.165 0.000 2.656 97 V HA 0.416 4.538 4.120 0.004 0.000 0.307 97 V C -0.917 175.116 176.094 -0.102 0.000 1.051 97 V CA -1.108 61.210 62.300 0.030 0.000 0.893 97 V CB 2.238 34.019 31.823 -0.071 0.000 0.999 97 V HN 0.553 nan 8.190 nan 0.000 0.426 98 L N 5.841 126.808 121.223 -0.426 0.000 2.313 98 L HA 0.669 5.012 4.340 0.004 0.000 0.283 98 L C -0.663 176.002 176.870 -0.341 0.000 1.013 98 L CA 0.061 54.505 54.840 -0.661 0.000 0.816 98 L CB 1.135 42.412 42.059 -1.304 0.000 1.236 98 L HN 0.542 nan 8.230 nan 0.000 0.419 99 I N 6.027 126.449 120.570 -0.247 0.000 2.378 99 I HA 0.389 4.561 4.170 0.004 0.000 0.291 99 I C -0.549 175.477 176.117 -0.152 0.000 0.992 99 I CA -0.627 60.572 61.300 -0.168 0.000 1.154 99 I CB 1.606 39.527 38.000 -0.131 0.000 1.315 99 I HN 0.379 nan 8.210 nan 0.000 0.448 100 I N 5.235 125.747 120.570 -0.096 0.000 2.359 100 I HA 0.529 4.702 4.170 0.004 0.000 0.294 100 I C 0.936 177.030 176.117 -0.038 0.000 0.987 100 I CA 0.245 61.510 61.300 -0.059 0.000 1.225 100 I CB 0.544 38.567 38.000 0.039 0.000 1.366 100 I HN 0.921 nan 8.210 nan 0.000 0.466 101 G N 4.982 113.756 108.800 -0.043 0.000 2.509 101 G HA2 -0.041 3.921 3.960 0.004 0.000 0.256 101 G HA3 -0.041 3.921 3.960 0.004 0.000 0.256 101 G C 0.634 175.536 174.900 0.003 0.000 1.152 101 G CA 0.252 45.343 45.100 -0.015 0.000 0.951 101 G HN 1.702 nan 8.290 nan 0.000 0.559 102 G N -0.652 108.168 108.800 0.033 0.000 2.221 102 G HA2 0.158 4.120 3.960 0.004 0.000 0.265 102 G HA3 0.158 4.120 3.960 0.004 0.000 0.265 102 G C 2.010 176.952 174.900 0.069 0.000 1.041 102 G CA 1.193 46.315 45.100 0.036 0.000 0.807 102 G HN 2.359 nan 8.290 nan 0.000 0.502 103 G N 0.714 109.569 108.800 0.091 0.000 2.450 103 G HA2 -0.093 3.869 3.960 0.004 0.000 0.220 103 G HA3 -0.093 3.869 3.960 0.004 0.000 0.220 103 G C 1.257 176.282 174.900 0.208 0.000 1.130 103 G CA 1.649 46.835 45.100 0.144 0.000 0.760 103 G HN 0.847 nan 8.290 nan 0.000 0.557 104 D N -1.318 119.165 120.400 0.137 0.000 2.312 104 D HA 0.243 4.885 4.640 0.004 0.000 0.211 104 D C 1.884 178.271 176.300 0.145 0.000 0.964 104 D CA 1.001 55.083 54.000 0.137 0.000 0.877 104 D CB -0.307 40.542 40.800 0.081 0.000 0.924 104 D HN 0.465 nan 8.370 nan 0.000 0.515 105 G N -0.514 108.296 108.800 0.017 0.000 2.176 105 G HA2 -0.288 3.674 3.960 0.004 0.000 0.253 105 G HA3 -0.288 3.674 3.960 0.004 0.000 0.253 105 G C 1.238 176.027 174.900 -0.184 0.000 0.979 105 G CA 0.302 45.215 45.100 -0.312 0.000 0.641 105 G HN 0.630 nan 8.290 nan 0.000 0.530 106 G N 0.080 108.852 108.800 -0.048 0.000 2.402 106 G HA2 0.063 4.025 3.960 0.004 0.000 0.216 106 G HA3 0.063 4.025 3.960 0.004 0.000 0.216 106 G C 1.762 176.647 174.900 -0.025 0.000 1.162 106 G CA 2.021 47.117 45.100 -0.007 0.000 0.777 106 G HN 0.905 nan 8.290 nan 0.000 0.539 107 V N 0.636 120.532 119.914 -0.030 0.000 2.358 107 V HA -0.096 4.026 4.120 0.004 0.000 0.246 107 V C 2.656 178.690 176.094 -0.100 0.000 1.047 107 V CA 1.461 63.725 62.300 -0.061 0.000 1.035 107 V CB -0.361 31.430 31.823 -0.053 0.000 0.658 107 V HN 0.349 nan 8.190 nan 0.000 0.452 108 L N 0.649 121.789 121.223 -0.138 0.000 1.990 108 L HA -0.216 4.126 4.340 0.004 0.000 0.213 108 L C 2.583 179.380 176.870 -0.123 0.000 1.072 108 L CA 2.321 57.062 54.840 -0.165 0.000 0.755 108 L CB -0.840 41.044 42.059 -0.291 0.000 0.889 108 L HN 0.242 nan 8.230 nan 0.000 0.432 109 R N -0.722 119.708 120.500 -0.117 0.000 2.112 109 R HA -0.220 4.122 4.340 0.004 0.000 0.242 109 R C 2.098 178.378 176.300 -0.033 0.000 1.137 109 R CA 2.032 58.094 56.100 -0.064 0.000 0.944 109 R CB -0.255 30.020 30.300 -0.042 0.000 0.857 109 R HN 0.470 nan 8.270 nan 0.000 0.435 110 E N -0.006 120.175 120.200 -0.032 0.000 2.072 110 E HA -0.125 4.228 4.350 0.004 0.000 0.191 110 E C 2.159 178.766 176.600 0.011 0.000 0.985 110 E CA 1.165 57.557 56.400 -0.013 0.000 0.801 110 E CB -0.361 29.316 29.700 -0.038 0.000 0.750 110 E HN 0.233 nan 8.360 nan 0.000 0.452 111 V N 1.882 121.770 119.914 -0.043 0.000 2.343 111 V HA -0.207 3.915 4.120 0.004 0.000 0.247 111 V C 2.672 178.779 176.094 0.022 0.000 1.051 111 V CA 1.821 64.085 62.300 -0.059 0.000 1.036 111 V CB -0.808 30.946 31.823 -0.114 0.000 0.654 111 V HN 0.235 nan 8.190 nan 0.000 0.451 112 V N -1.868 118.048 119.914 0.004 0.000 3.141 112 V HA -0.115 4.007 4.120 0.004 0.000 0.265 112 V C 2.091 178.207 176.094 0.037 0.000 1.126 112 V CA 1.432 63.740 62.300 0.014 0.000 1.141 112 V CB -1.031 30.783 31.823 -0.014 0.000 0.743 112 V HN 0.506 nan 8.190 nan 0.000 0.492 113 K N -0.419 120.012 120.400 0.053 0.000 2.280 113 K HA -0.070 4.252 4.320 0.004 0.000 0.202 113 K C 0.263 176.850 176.600 -0.022 0.000 1.047 113 K CA 0.877 57.170 56.287 0.010 0.000 0.942 113 K CB -0.306 32.185 32.500 -0.015 0.000 0.739 113 K HN 0.603 nan 8.250 nan 0.000 0.457 114 H N 0.798 119.845 119.070 -0.039 0.000 2.878 114 H HA 0.048 4.606 4.556 0.004 0.000 0.290 114 H C -1.747 173.567 175.328 -0.023 0.000 1.065 114 H CA -1.853 54.176 56.048 -0.032 0.000 1.477 114 H CB 1.021 30.758 29.762 -0.042 0.000 1.484 114 H HN -0.071 nan 8.280 nan 0.000 0.504 115 P HA -0.220 nan 4.420 nan 0.000 0.217 115 P C 1.481 178.805 177.300 0.040 0.000 1.148 115 P CA 1.697 64.812 63.100 0.026 0.000 0.828 115 P CB 0.277 31.980 31.700 0.005 0.000 0.783 116 S N -1.531 114.207 115.700 0.063 0.000 2.423 116 S HA -0.037 4.435 4.470 0.004 0.000 0.231 116 S C 0.929 175.546 174.600 0.029 0.000 1.014 116 S CA 0.345 58.573 58.200 0.047 0.000 0.965 116 S CB -1.282 61.953 63.200 0.059 0.000 0.785 116 S HN -0.097 nan 8.310 nan 0.000 0.495 117 V N 2.792 122.729 119.914 0.039 0.000 2.439 117 V HA 0.204 4.326 4.120 0.004 0.000 0.271 117 V C 0.992 177.095 176.094 0.014 0.000 1.040 117 V CA 0.028 62.334 62.300 0.010 0.000 1.002 117 V CB 0.753 32.577 31.823 0.002 0.000 1.000 117 V HN 0.476 nan 8.190 nan 0.000 0.477 118 E N 2.318 122.524 120.200 0.010 0.000 2.201 118 E HA 0.088 4.440 4.350 0.004 0.000 0.193 118 E C 0.673 177.285 176.600 0.020 0.000 0.957 118 E CA 0.348 56.757 56.400 0.014 0.000 0.858 118 E CB 0.634 30.341 29.700 0.011 0.000 0.816 118 E HN 0.571 nan 8.360 nan 0.000 0.475 119 S N 0.531 116.248 115.700 0.029 0.000 2.571 119 S HA 0.402 4.874 4.470 0.004 0.000 0.284 119 S C -1.194 173.442 174.600 0.059 0.000 1.128 119 S CA -0.680 57.549 58.200 0.048 0.000 0.970 119 S CB 1.517 64.756 63.200 0.064 0.000 1.039 119 S HN -0.076 nan 8.310 nan 0.000 0.485 120 V N 5.287 125.227 119.914 0.044 0.000 2.407 120 V HA 0.479 4.601 4.120 0.004 0.000 0.291 120 V C -0.355 175.759 176.094 0.034 0.000 1.018 120 V CA -0.733 61.579 62.300 0.021 0.000 0.842 120 V CB 1.529 33.334 31.823 -0.030 0.000 0.996 120 V HN 0.721 nan 8.190 nan 0.000 0.426 121 V N 5.006 124.949 119.914 0.049 0.000 2.432 121 V HA 0.413 4.535 4.120 0.004 0.000 0.275 121 V C 0.036 176.075 176.094 -0.090 0.000 1.043 121 V CA -0.295 62.026 62.300 0.036 0.000 0.925 121 V CB 1.439 33.361 31.823 0.164 0.000 0.985 121 V HN 0.968 nan 8.190 nan 0.000 0.466 122 Q N 3.726 123.479 119.800 -0.078 0.000 2.333 122 Q HA 0.441 4.784 4.340 0.004 0.000 0.268 122 Q C -1.154 174.749 176.000 -0.162 0.000 1.007 122 Q CA -0.466 55.268 55.803 -0.115 0.000 0.810 122 Q CB 1.688 30.395 28.738 -0.053 0.000 1.264 122 Q HN 0.813 nan 8.270 nan 0.000 0.452 123 C N 4.656 123.790 119.300 -0.278 0.000 2.225 123 C HA 0.533 4.995 4.460 0.004 0.000 0.323 123 C C -0.658 174.233 174.990 -0.165 0.000 1.164 123 C CA -0.300 58.519 59.018 -0.333 0.000 1.565 123 C CB -0.077 27.206 27.740 -0.762 0.000 2.124 123 C HN 0.920 nan 8.230 nan 0.000 0.461 124 E N 4.004 124.144 120.200 -0.100 0.000 2.187 124 E HA 0.357 4.709 4.350 0.004 0.000 0.268 124 E C 0.267 176.801 176.600 -0.111 0.000 0.896 124 E CA -0.501 55.855 56.400 -0.074 0.000 0.766 124 E CB 1.097 30.789 29.700 -0.015 0.000 1.142 124 E HN 0.683 nan 8.360 nan 0.000 0.408 125 I N 2.220 122.687 120.570 -0.172 0.000 2.500 125 I HA 0.040 4.212 4.170 0.004 0.000 0.252 125 I C -0.012 175.852 176.117 -0.423 0.000 1.142 125 I CA 0.759 61.860 61.300 -0.332 0.000 1.451 125 I CB 0.526 38.253 38.000 -0.455 0.000 1.093 125 I HN 0.475 nan 8.210 nan 0.000 0.430 126 D N 0.776 121.028 120.400 -0.247 0.000 2.438 126 D HA 0.107 4.749 4.640 0.004 0.000 0.257 126 D C 0.718 177.017 176.300 -0.001 0.000 1.148 126 D CA -0.149 53.795 54.000 -0.093 0.000 0.902 126 D CB 0.947 41.734 40.800 -0.022 0.000 1.062 126 D HN 0.185 nan 8.370 nan 0.000 0.518 127 E N 1.310 121.523 120.200 0.022 0.000 2.209 127 E HA -0.170 4.182 4.350 0.004 0.000 0.196 127 E C 0.632 177.229 176.600 -0.006 0.000 0.993 127 E CA 0.809 57.204 56.400 -0.008 0.000 0.819 127 E CB 0.394 30.090 29.700 -0.007 0.000 0.745 127 E HN 0.448 nan 8.360 nan 0.000 0.477 128 D N 0.018 120.443 120.400 0.042 0.000 2.149 128 D HA -0.144 4.498 4.640 0.004 0.000 0.198 128 D C 1.922 178.232 176.300 0.016 0.000 0.990 128 D CA 0.753 54.778 54.000 0.042 0.000 0.839 128 D CB -0.153 40.705 40.800 0.097 0.000 0.948 128 D HN 0.022 nan 8.370 nan 0.000 0.460 129 V N 0.940 120.871 119.914 0.027 0.000 2.343 129 V HA -0.226 3.896 4.120 0.004 0.000 0.247 129 V C 2.439 178.528 176.094 -0.008 0.000 1.051 129 V CA 1.132 63.444 62.300 0.019 0.000 1.036 129 V CB -0.401 31.444 31.823 0.036 0.000 0.654 129 V HN 0.239 nan 8.190 nan 0.000 0.451 130 I N -0.405 120.137 120.570 -0.046 0.000 2.179 130 I HA -0.247 3.925 4.170 0.004 0.000 0.242 130 I C 2.739 178.748 176.117 -0.181 0.000 1.088 130 I CA 1.302 62.511 61.300 -0.152 0.000 1.357 130 I CB -0.459 37.364 38.000 -0.295 0.000 1.051 130 I HN 0.312 nan 8.210 nan 0.000 0.409 131 Q N 0.357 120.074 119.800 -0.138 0.000 2.079 131 Q HA -0.102 4.241 4.340 0.004 0.000 0.200 131 Q C 2.522 178.440 176.000 -0.137 0.000 0.974 131 Q CA 1.242 56.963 55.803 -0.138 0.000 0.840 131 Q CB -0.694 27.985 28.738 -0.098 0.000 0.898 131 Q HN 0.385 nan 8.270 nan 0.000 0.430 132 V N 0.829 120.677 119.914 -0.110 0.000 2.332 132 V HA -0.241 3.881 4.120 0.004 0.000 0.248 132 V C 2.280 178.376 176.094 0.003 0.000 1.055 132 V CA 1.982 64.232 62.300 -0.083 0.000 1.038 132 V CB -0.617 31.126 31.823 -0.135 0.000 0.651 132 V HN 0.281 nan 8.190 nan 0.000 0.450 133 S N -0.726 114.975 115.700 0.002 0.000 2.383 133 S HA -0.181 4.291 4.470 0.004 0.000 0.227 133 S C 1.966 176.573 174.600 0.012 0.000 1.026 133 S CA 1.293 59.520 58.200 0.045 0.000 0.981 133 S CB -0.246 63.008 63.200 0.091 0.000 0.818 133 S HN 0.577 nan 8.310 nan 0.000 0.472 134 K N 1.156 121.525 120.400 -0.053 0.000 2.103 134 K HA -0.097 4.226 4.320 0.004 0.000 0.207 134 K C 2.217 178.735 176.600 -0.137 0.000 1.048 134 K CA 1.119 57.362 56.287 -0.073 0.000 0.930 134 K CB -0.071 32.354 32.500 -0.125 0.000 0.716 134 K HN 0.222 nan 8.250 nan 0.000 0.444 135 K N -0.230 120.014 120.400 -0.259 0.000 2.076 135 K HA -0.042 4.280 4.320 0.004 0.000 0.204 135 K C 1.142 177.446 176.600 -0.493 0.000 1.051 135 K CA 1.118 57.101 56.287 -0.506 0.000 0.949 135 K CB 0.199 32.164 32.500 -0.891 0.000 0.726 135 K HN 0.009 nan 8.250 nan 0.000 0.443 136 F N -0.038 119.883 119.950 -0.048 0.000 2.724 136 F HA 0.257 4.786 4.527 0.003 0.000 0.306 136 F C 0.433 176.210 175.800 -0.038 0.000 1.100 136 F CA -0.126 57.847 58.000 -0.044 0.000 1.255 136 F CB 0.659 39.622 39.000 -0.062 0.000 1.072 136 F HN -0.162 nan 8.300 nan 0.000 0.589 137 L N 2.376 123.667 121.223 0.113 0.000 2.892 137 L HA 0.275 4.617 4.340 0.004 0.000 0.251 137 L C -1.566 175.336 176.870 0.052 0.000 1.339 137 L CA -1.103 53.781 54.840 0.073 0.000 0.900 137 L CB 0.440 42.539 42.059 0.066 0.000 1.246 137 L HN -0.189 nan 8.230 nan 0.000 0.524 138 P HA -0.123 nan 4.420 nan 0.000 0.220 138 P C 1.518 178.837 177.300 0.032 0.000 1.148 138 P CA 1.147 64.262 63.100 0.025 0.000 0.803 138 P CB 0.331 32.037 31.700 0.009 0.000 0.782 139 G N -0.667 108.153 108.800 0.034 0.000 2.534 139 G HA2 -0.120 3.843 3.960 0.004 0.000 0.217 139 G HA3 -0.120 3.843 3.960 0.004 0.000 0.217 139 G C 1.434 176.356 174.900 0.038 0.000 1.128 139 G CA 0.452 45.572 45.100 0.033 0.000 0.784 139 G HN 0.234 nan 8.290 nan 0.000 0.542 140 M N 0.257 119.883 119.600 0.045 0.000 2.557 140 M HA 0.270 4.752 4.480 0.004 0.000 0.262 140 M C 2.772 179.092 176.300 0.034 0.000 1.168 140 M CA 0.899 56.223 55.300 0.040 0.000 1.194 140 M CB 0.184 32.814 32.600 0.051 0.000 1.311 140 M HN 0.139 nan 8.290 nan 0.000 0.489 141 A N 0.531 123.403 122.820 0.086 0.000 2.216 141 A HA -0.054 4.268 4.320 0.004 0.000 0.214 141 A C 1.981 179.657 177.584 0.154 0.000 1.160 141 A CA 0.666 52.816 52.037 0.189 0.000 0.725 141 A CB -0.909 18.224 19.000 0.221 0.000 0.784 141 A HN 0.414 nan 8.150 nan 0.000 0.472 142 I N 0.525 121.133 120.570 0.063 0.000 2.502 142 I HA -0.192 3.980 4.170 0.004 0.000 0.258 142 I C 2.210 178.328 176.117 0.003 0.000 1.172 142 I CA 1.089 62.410 61.300 0.036 0.000 1.430 142 I CB -0.644 37.367 38.000 0.017 0.000 1.086 142 I HN 0.255 nan 8.210 nan 0.000 0.440 143 G N -0.580 108.179 108.800 -0.068 0.000 2.469 143 G HA2 -0.322 3.640 3.960 0.004 0.000 0.220 143 G HA3 -0.322 3.640 3.960 0.004 0.000 0.220 143 G C 1.443 176.232 174.900 -0.186 0.000 1.136 143 G CA 1.014 46.009 45.100 -0.174 0.000 0.759 143 G HN 0.476 nan 8.290 nan 0.000 0.562 144 Y N 1.664 121.960 120.300 -0.007 0.000 2.574 144 Y HA -0.036 4.516 4.550 0.003 0.000 0.294 144 Y C 2.938 178.834 175.900 -0.008 0.000 1.142 144 Y CA 0.992 59.086 58.100 -0.010 0.000 1.314 144 Y CB 0.018 38.469 38.460 -0.015 0.000 0.991 144 Y HN 0.315 nan 8.280 nan 0.000 0.555 145 S N -1.996 113.768 115.700 0.107 0.000 2.603 145 S HA 0.041 4.513 4.470 0.004 0.000 0.220 145 S C 0.936 175.558 174.600 0.037 0.000 0.967 145 S CA -0.130 58.109 58.200 0.064 0.000 0.920 145 S CB -0.260 62.967 63.200 0.044 0.000 0.773 145 S HN 0.174 nan 8.310 nan 0.000 0.529 146 S N 2.160 117.873 115.700 0.022 0.000 2.531 146 S HA 0.250 4.722 4.470 0.004 0.000 0.279 146 S C 1.349 175.961 174.600 0.020 0.000 1.305 146 S CA -0.004 58.202 58.200 0.009 0.000 1.058 146 S CB 0.735 63.928 63.200 -0.012 0.000 0.899 146 S HN 0.589 nan 8.310 nan 0.000 0.493 147 S N 4.324 120.035 115.700 0.017 0.000 2.507 147 S HA -0.003 4.470 4.470 0.004 0.000 0.235 147 S C 1.214 175.827 174.600 0.021 0.000 0.988 147 S CA 0.495 58.707 58.200 0.021 0.000 0.944 147 S CB -0.272 62.938 63.200 0.017 0.000 0.762 147 S HN 0.815 nan 8.310 nan 0.000 0.526 148 K N 0.271 120.680 120.400 0.016 0.000 2.366 148 K HA 0.215 4.537 4.320 0.004 0.000 0.198 148 K C 0.340 176.953 176.600 0.023 0.000 1.044 148 K CA -0.067 56.231 56.287 0.017 0.000 0.973 148 K CB -0.257 32.249 32.500 0.009 0.000 0.767 148 K HN 0.364 nan 8.250 nan 0.000 0.475 149 L N 1.722 122.959 121.223 0.023 0.000 2.410 149 L HA 0.065 4.407 4.340 0.004 0.000 0.273 149 L C -0.644 176.259 176.870 0.055 0.000 1.152 149 L CA 0.879 55.738 54.840 0.032 0.000 0.855 149 L CB 1.047 43.127 42.059 0.036 0.000 1.129 149 L HN -0.146 nan 8.230 nan 0.000 0.463 150 T N 6.900 121.494 114.554 0.066 0.000 2.821 150 T HA 0.378 4.730 4.350 0.004 0.000 0.307 150 T C -0.587 174.169 174.700 0.093 0.000 1.034 150 T CA -0.256 61.898 62.100 0.090 0.000 0.953 150 T CB 0.501 69.438 68.868 0.115 0.000 0.968 150 T HN 0.510 nan 8.240 nan 0.000 0.462 151 L N 5.110 126.389 121.223 0.093 0.000 2.281 151 L HA 0.398 4.740 4.340 0.004 0.000 0.285 151 L C -0.175 176.741 176.870 0.076 0.000 1.074 151 L CA -0.024 54.869 54.840 0.087 0.000 0.817 151 L CB 0.157 42.276 42.059 0.099 0.000 1.168 151 L HN 0.602 nan 8.230 nan 0.000 0.434 152 H N 3.813 122.840 119.070 -0.072 0.000 2.569 152 H HA 0.588 5.146 4.556 0.003 0.000 0.357 152 H C -1.332 173.921 175.328 -0.124 0.000 1.153 152 H CA -0.711 55.270 56.048 -0.112 0.000 1.193 152 H CB 2.150 31.759 29.762 -0.256 0.000 1.602 152 H HN 0.433 nan 8.280 nan 0.000 0.523 153 V N 2.706 122.460 119.914 -0.266 0.000 2.459 153 V HA 0.640 4.762 4.120 0.004 0.000 0.295 153 V C 0.483 176.554 176.094 -0.038 0.000 1.029 153 V CA 0.167 62.391 62.300 -0.127 0.000 0.874 153 V CB 1.163 32.918 31.823 -0.113 0.000 0.985 153 V HN 1.074 nan 8.190 nan 0.000 0.438 154 G N 3.503 112.289 108.800 -0.023 0.000 2.369 154 G HA2 0.166 4.128 3.960 0.004 0.000 0.295 154 G HA3 0.166 4.128 3.960 0.004 0.000 0.295 154 G C -1.472 173.435 174.900 0.010 0.000 1.298 154 G CA -0.637 44.480 45.100 0.030 0.000 0.940 154 G HN 0.781 nan 8.290 nan 0.000 0.536 155 D N 0.176 120.617 120.400 0.068 0.000 2.371 155 D HA 0.457 5.099 4.640 0.004 0.000 0.256 155 D C 1.681 178.087 176.300 0.177 0.000 1.193 155 D CA 1.157 55.209 54.000 0.087 0.000 0.881 155 D CB 0.909 41.788 40.800 0.132 0.000 1.143 155 D HN 0.849 nan 8.370 nan 0.000 0.473 156 G N 3.436 112.314 108.800 0.130 0.000 2.450 156 G HA2 -0.315 3.647 3.960 0.004 0.000 0.220 156 G HA3 -0.315 3.647 3.960 0.004 0.000 0.220 156 G C 1.215 176.334 174.900 0.365 0.000 1.130 156 G CA 0.407 45.638 45.100 0.218 0.000 0.760 156 G HN 0.585 nan 8.290 nan 0.000 0.557 157 F N 1.564 121.603 119.950 0.148 0.000 2.051 157 F HA -0.028 4.501 4.527 0.003 0.000 0.296 157 F C 2.693 178.621 175.800 0.214 0.000 1.122 157 F CA 1.888 60.014 58.000 0.210 0.000 1.201 157 F CB -0.033 39.015 39.000 0.080 0.000 0.978 157 F HN 0.071 nan 8.300 nan 0.000 0.472 158 E N 0.010 120.371 120.200 0.268 0.000 2.077 158 E HA -0.260 4.092 4.350 0.004 0.000 0.193 158 E C 2.166 178.826 176.600 0.100 0.000 0.989 158 E CA 1.410 57.894 56.400 0.139 0.000 0.800 158 E CB -1.118 28.710 29.700 0.213 0.000 0.746 158 E HN 0.533 nan 8.360 nan 0.000 0.452 159 F N 1.253 121.236 119.950 0.054 0.000 2.120 159 F HA -0.260 4.269 4.527 0.003 0.000 0.300 159 F C 2.414 178.205 175.800 -0.016 0.000 1.095 159 F CA 1.568 59.586 58.000 0.029 0.000 1.249 159 F CB -0.193 38.834 39.000 0.044 0.000 0.995 159 F HN -0.016 nan 8.300 nan 0.000 0.480 160 M N 1.009 120.592 119.600 -0.029 0.000 2.149 160 M HA -0.209 4.273 4.480 0.004 0.000 0.261 160 M C 1.964 178.105 176.300 -0.266 0.000 1.064 160 M CA 1.780 56.985 55.300 -0.158 0.000 1.102 160 M CB -0.568 31.972 32.600 -0.100 0.000 1.369 160 M HN 0.056 nan 8.290 nan 0.000 0.408 161 K N -0.565 119.685 120.400 -0.250 0.000 2.218 161 K HA -0.211 4.111 4.320 0.004 0.000 0.205 161 K C 1.826 178.305 176.600 -0.201 0.000 1.046 161 K CA 1.504 57.667 56.287 -0.207 0.000 0.933 161 K CB -0.254 32.146 32.500 -0.166 0.000 0.728 161 K HN 0.592 nan 8.250 nan 0.000 0.454 162 Q N 0.223 119.848 119.800 -0.291 0.000 2.436 162 Q HA 0.009 4.351 4.340 0.004 0.000 0.209 162 Q C -0.103 175.736 176.000 -0.268 0.000 0.965 162 Q CA 0.439 56.071 55.803 -0.286 0.000 0.910 162 Q CB 0.155 28.651 28.738 -0.403 0.000 0.980 162 Q HN 0.288 nan 8.270 nan 0.000 0.491 163 N N 1.129 119.670 118.700 -0.265 0.000 2.342 163 N HA 0.227 4.969 4.740 0.004 0.000 0.293 163 N C -1.306 174.129 175.510 -0.126 0.000 1.026 163 N CA -0.190 52.745 53.050 -0.191 0.000 0.857 163 N CB 1.962 40.391 38.487 -0.096 0.000 1.256 163 N HN 0.021 nan 8.380 nan 0.000 0.484 164 Q N 1.244 120.969 119.800 -0.125 0.000 2.274 164 Q HA 0.146 4.489 4.340 0.004 0.000 0.268 164 Q C -1.504 174.436 176.000 -0.099 0.000 1.015 164 Q CA -0.333 55.415 55.803 -0.091 0.000 0.775 164 Q CB 1.063 29.753 28.738 -0.080 0.000 1.256 164 Q HN 0.609 nan 8.270 nan 0.000 0.442 165 D N 2.375 122.735 120.400 -0.066 0.000 2.723 165 D HA -0.238 4.404 4.640 0.004 0.000 0.236 165 D C -0.398 175.828 176.300 -0.124 0.000 1.138 165 D CA 1.266 55.230 54.000 -0.061 0.000 0.676 165 D CB -0.767 40.001 40.800 -0.054 0.000 1.069 165 D HN 0.620 nan 8.370 nan 0.000 0.430 166 A N -0.786 121.914 122.820 -0.199 0.000 2.074 166 A HA 0.400 4.722 4.320 0.004 0.000 0.200 166 A C 0.392 177.622 177.584 -0.590 0.000 1.335 166 A CA 0.077 51.833 52.037 -0.470 0.000 0.922 166 A CB 0.461 19.006 19.000 -0.759 0.000 0.972 166 A HN 0.155 nan 8.150 nan 0.000 0.475 167 F N 0.445 120.384 119.950 -0.017 0.000 2.495 167 F HA 0.389 4.918 4.527 0.003 0.000 0.327 167 F C 0.560 176.349 175.800 -0.018 0.000 1.103 167 F CA -1.192 56.795 58.000 -0.022 0.000 0.949 167 F CB 1.498 40.487 39.000 -0.017 0.000 1.142 167 F HN 0.021 nan 8.300 nan 0.000 0.457 168 D N 1.067 121.540 120.400 0.122 0.000 2.149 168 D HA 0.015 4.657 4.640 0.004 0.000 0.201 168 D C 0.030 176.328 176.300 -0.003 0.000 0.972 168 D CA 1.451 55.441 54.000 -0.016 0.000 0.835 168 D CB 0.496 41.114 40.800 -0.304 0.000 0.966 168 D HN 0.076 nan 8.370 nan 0.000 0.476 169 V N 1.164 121.087 119.914 0.015 0.000 2.777 169 V HA 0.334 4.456 4.120 0.004 0.000 0.306 169 V C -0.590 175.474 176.094 -0.050 0.000 1.112 169 V CA -0.686 61.604 62.300 -0.016 0.000 0.917 169 V CB 2.743 34.508 31.823 -0.097 0.000 1.018 169 V HN -0.128 nan 8.190 nan 0.000 0.426 170 I N 5.429 125.958 120.570 -0.067 0.000 2.406 170 I HA 0.554 4.726 4.170 0.004 0.000 0.290 170 I C -0.762 175.278 176.117 -0.128 0.000 0.999 170 I CA -0.396 60.812 61.300 -0.153 0.000 1.124 170 I CB 1.946 39.849 38.000 -0.161 0.000 1.289 170 I HN 0.421 nan 8.210 nan 0.000 0.441 171 I N 5.052 125.537 120.570 -0.142 0.000 2.406 171 I HA 0.291 4.463 4.170 0.004 0.000 0.290 171 I C -0.296 175.776 176.117 -0.074 0.000 0.999 171 I CA -0.237 60.996 61.300 -0.112 0.000 1.124 171 I CB 2.006 39.925 38.000 -0.134 0.000 1.289 171 I HN 0.478 nan 8.210 nan 0.000 0.441 172 T N 3.516 118.051 114.554 -0.033 0.000 2.853 172 T HA 0.133 4.485 4.350 0.004 0.000 0.317 172 T C -0.348 174.375 174.700 0.038 0.000 1.059 172 T CA -0.324 61.779 62.100 0.005 0.000 0.954 172 T CB 0.231 69.116 68.868 0.028 0.000 0.994 172 T HN 0.413 nan 8.240 nan 0.000 0.479 173 D N 3.413 123.845 120.400 0.053 0.000 2.564 173 D HA 0.246 4.888 4.640 0.004 0.000 0.226 173 D C 0.273 176.651 176.300 0.131 0.000 1.149 173 D CA -0.377 53.713 54.000 0.150 0.000 0.994 173 D CB 0.042 40.923 40.800 0.134 0.000 1.029 173 D HN 0.467 nan 8.370 nan 0.000 0.517 174 S N 1.153 116.931 115.700 0.131 0.000 2.681 174 S HA 0.632 5.104 4.470 0.004 0.000 0.299 174 S C 0.448 175.120 174.600 0.120 0.000 1.113 174 S CA -0.807 57.452 58.200 0.098 0.000 1.013 174 S CB 1.727 64.963 63.200 0.060 0.000 1.076 174 S HN 0.178 nan 8.310 nan 0.000 0.534 175 S N 0.060 115.822 115.700 0.103 0.000 2.596 175 S HA 0.228 4.700 4.470 0.004 0.000 0.262 175 S C -0.094 174.590 174.600 0.139 0.000 1.218 175 S CA -0.482 57.763 58.200 0.074 0.000 0.998 175 S CB -0.372 62.863 63.200 0.058 0.000 1.060 175 S HN 0.788 nan 8.310 nan 0.000 0.552 176 D N 1.819 122.238 120.400 0.032 0.000 2.371 176 D HA 0.211 4.853 4.640 0.004 0.000 0.242 176 D C -2.191 173.942 176.300 -0.278 0.000 1.218 176 D CA -0.982 52.942 54.000 -0.127 0.000 0.945 176 D CB -0.030 40.738 40.800 -0.054 0.000 1.137 176 D HN 0.370 nan 8.370 nan 0.000 0.464 177 P HA 0.118 nan 4.420 nan 0.000 0.235 177 P C -0.383 176.751 177.300 -0.276 0.000 1.765 177 P CA 0.315 63.020 63.100 -0.658 0.000 1.034 177 P CB -0.318 30.774 31.700 -1.014 0.000 1.984 178 M N -0.487 119.027 119.600 -0.143 0.000 2.721 178 M HA 0.712 5.195 4.480 0.004 0.000 0.271 178 M C 0.695 176.978 176.300 -0.027 0.000 1.259 178 M CA -0.153 55.094 55.300 -0.087 0.000 0.835 178 M CB 1.018 33.560 32.600 -0.097 0.000 1.689 178 M HN 0.318 nan 8.290 nan 0.000 0.470 179 G N 0.640 109.433 108.800 -0.011 0.000 2.578 179 G HA2 -0.131 3.831 3.960 0.004 0.000 0.275 179 G HA3 -0.131 3.831 3.960 0.004 0.000 0.275 179 G C -0.953 173.968 174.900 0.035 0.000 1.271 179 G CA 0.757 45.871 45.100 0.023 0.000 0.941 179 G HN 1.460 nan 8.290 nan 0.000 0.564 180 P HA 0.035 nan 4.420 nan 0.000 0.225 180 P C 1.595 178.905 177.300 0.017 0.000 1.148 180 P CA 2.347 65.477 63.100 0.049 0.000 0.779 180 P CB -0.287 31.443 31.700 0.051 0.000 0.780 181 A N 0.038 122.880 122.820 0.037 0.000 2.167 181 A HA -0.078 4.244 4.320 0.004 0.000 0.214 181 A C 2.166 179.827 177.584 0.129 0.000 1.151 181 A CA 0.589 52.669 52.037 0.073 0.000 0.735 181 A CB -0.888 18.199 19.000 0.145 0.000 0.802 181 A HN 0.133 nan 8.150 nan 0.000 0.467 182 E N 0.565 120.804 120.200 0.064 0.000 2.070 182 E HA -0.222 4.130 4.350 0.004 0.000 0.197 182 E C 2.327 178.938 176.600 0.018 0.000 1.004 182 E CA 1.747 58.179 56.400 0.053 0.000 0.805 182 E CB -0.203 29.484 29.700 -0.022 0.000 0.744 182 E HN 0.818 nan 8.360 nan 0.000 0.451 183 S N 1.063 116.700 115.700 -0.105 0.000 2.407 183 S HA -0.182 4.290 4.470 0.004 0.000 0.235 183 S C 1.940 176.370 174.600 -0.283 0.000 1.036 183 S CA 1.047 59.069 58.200 -0.296 0.000 1.013 183 S CB -0.611 62.389 63.200 -0.335 0.000 0.820 183 S HN 0.232 nan 8.310 nan 0.000 0.476 184 L N -1.129 119.912 121.223 -0.302 0.000 2.552 184 L HA 0.230 4.572 4.340 0.004 0.000 0.227 184 L C 1.194 177.721 176.870 -0.571 0.000 1.146 184 L CA 0.607 54.980 54.840 -0.778 0.000 0.858 184 L CB -0.523 41.106 42.059 -0.716 0.000 0.969 184 L HN 0.253 nan 8.230 nan 0.000 0.451 185 F N -0.248 119.645 119.950 -0.095 0.000 2.653 185 F HA 0.203 4.732 4.527 0.003 0.000 0.304 185 F C 0.977 176.817 175.800 0.066 0.000 1.092 185 F CA -0.464 57.571 58.000 0.057 0.000 1.279 185 F CB 0.220 39.223 39.000 0.004 0.000 1.044 185 F HN -0.171 nan 8.300 nan 0.000 0.564 186 K N 0.848 121.338 120.400 0.149 0.000 2.350 186 K HA 0.063 4.385 4.320 0.004 0.000 0.279 186 K C 0.818 177.552 176.600 0.223 0.000 1.027 186 K CA -0.082 56.267 56.287 0.104 0.000 0.969 186 K CB 0.910 33.388 32.500 -0.037 0.000 0.954 186 K HN 0.043 nan 8.250 nan 0.000 0.474 187 E N 0.639 120.831 120.200 -0.012 0.000 2.160 187 E HA -0.199 4.153 4.350 0.004 0.000 0.195 187 E C 1.699 178.376 176.600 0.128 0.000 0.991 187 E CA 1.736 57.952 56.400 -0.307 0.000 0.810 187 E CB 0.003 28.953 29.700 -1.250 0.000 0.742 187 E HN 0.662 nan 8.360 nan 0.000 0.466 188 S N -0.254 115.601 115.700 0.258 0.000 2.419 188 S HA -0.226 4.246 4.470 0.004 0.000 0.233 188 S C 1.953 176.815 174.600 0.437 0.000 1.016 188 S CA 0.810 59.241 58.200 0.384 0.000 0.974 188 S CB -0.572 62.862 63.200 0.391 0.000 0.786 188 S HN 0.392 nan 8.310 nan 0.000 0.492 189 Y N 1.734 122.307 120.300 0.454 0.000 2.165 189 Y HA -0.202 4.350 4.550 0.003 0.000 0.286 189 Y C 1.975 177.964 175.900 0.149 0.000 1.155 189 Y CA 1.307 59.584 58.100 0.295 0.000 1.164 189 Y CB -0.779 37.876 38.460 0.324 0.000 0.978 189 Y HN 0.232 nan 8.280 nan 0.000 0.513 190 Y N 0.015 120.466 120.300 0.251 0.000 2.224 190 Y HA -0.263 4.289 4.550 0.003 0.000 0.289 190 Y C 2.829 178.862 175.900 0.221 0.000 1.146 190 Y CA 1.993 60.248 58.100 0.259 0.000 1.182 190 Y CB -0.559 38.206 38.460 0.509 0.000 0.983 190 Y HN 0.208 nan 8.280 nan 0.000 0.524 191 Q N 0.622 120.626 119.800 0.340 0.000 2.123 191 Q HA -0.136 4.206 4.340 0.004 0.000 0.199 191 Q C 2.132 178.145 176.000 0.022 0.000 0.966 191 Q CA 1.206 57.092 55.803 0.138 0.000 0.845 191 Q CB -0.307 28.530 28.738 0.164 0.000 0.907 191 Q HN 0.548 nan 8.270 nan 0.000 0.439 192 L N -0.034 121.172 121.223 -0.030 0.000 2.042 192 L HA -0.207 4.135 4.340 0.004 0.000 0.210 192 L C 2.728 179.496 176.870 -0.170 0.000 1.076 192 L CA 1.190 55.943 54.840 -0.145 0.000 0.749 192 L CB -0.435 41.470 42.059 -0.257 0.000 0.893 192 L HN 0.242 nan 8.230 nan 0.000 0.432 193 M N -0.527 118.926 119.600 -0.245 0.000 2.175 193 M HA -0.207 4.275 4.480 0.004 0.000 0.264 193 M C 2.399 178.722 176.300 0.039 0.000 1.063 193 M CA 1.521 56.710 55.300 -0.185 0.000 1.119 193 M CB -0.275 32.128 32.600 -0.329 0.000 1.377 193 M HN 0.151 nan 8.290 nan 0.000 0.415 194 K N -0.129 120.349 120.400 0.131 0.000 2.063 194 K HA -0.151 4.171 4.320 0.004 0.000 0.208 194 K C 1.675 178.301 176.600 0.044 0.000 1.048 194 K CA 1.802 58.173 56.287 0.140 0.000 0.928 194 K CB -0.016 32.388 32.500 -0.159 0.000 0.713 194 K HN 0.221 nan 8.250 nan 0.000 0.442 195 T N 0.512 115.060 114.554 -0.010 0.000 2.777 195 T HA -0.057 4.295 4.350 0.004 0.000 0.266 195 T C 1.813 176.507 174.700 -0.010 0.000 1.040 195 T CA 1.185 63.270 62.100 -0.026 0.000 1.141 195 T CB -0.220 68.618 68.868 -0.050 0.000 0.868 195 T HN 0.410 nan 8.240 nan 0.000 0.444 196 A N 0.864 123.686 122.820 0.003 0.000 2.019 196 A HA 0.143 4.466 4.320 0.004 0.000 0.219 196 A C 1.135 178.796 177.584 0.128 0.000 1.164 196 A CA 0.766 52.840 52.037 0.062 0.000 0.644 196 A CB -0.628 18.430 19.000 0.097 0.000 0.805 196 A HN 0.446 nan 8.150 nan 0.000 0.449 197 L N 0.202 121.499 121.223 0.124 0.000 2.436 197 L HA 0.141 4.483 4.340 0.004 0.000 0.265 197 L C 0.646 177.571 176.870 0.091 0.000 1.168 197 L CA -0.468 54.462 54.840 0.151 0.000 0.815 197 L CB 0.678 42.843 42.059 0.176 0.000 1.109 197 L HN 0.270 nan 8.230 nan 0.000 0.462 198 K N 1.103 121.556 120.400 0.088 0.000 2.143 198 K HA 0.015 4.338 4.320 0.004 0.000 0.239 198 K C 0.997 177.640 176.600 0.071 0.000 1.048 198 K CA -0.262 56.058 56.287 0.055 0.000 0.867 198 K CB 0.416 32.950 32.500 0.057 0.000 1.088 198 K HN 0.524 nan 8.250 nan 0.000 0.510 199 E N 0.936 121.163 120.200 0.046 0.000 2.204 199 E HA -0.189 4.163 4.350 0.004 0.000 0.195 199 E C 0.332 176.963 176.600 0.051 0.000 0.990 199 E CA 1.353 57.776 56.400 0.039 0.000 0.821 199 E CB 0.021 29.731 29.700 0.016 0.000 0.750 199 E HN 0.494 nan 8.360 nan 0.000 0.477 200 D N -0.376 120.059 120.400 0.057 0.000 2.593 200 D HA 0.107 4.749 4.640 0.004 0.000 0.241 200 D C 0.474 176.824 176.300 0.084 0.000 1.257 200 D CA -0.306 53.711 54.000 0.028 0.000 0.828 200 D CB -0.127 40.648 40.800 -0.042 0.000 1.049 200 D HN -0.018 nan 8.370 nan 0.000 0.490 201 G N 0.147 109.043 108.800 0.161 0.000 2.572 201 G HA2 0.493 4.455 3.960 0.004 0.000 0.261 201 G HA3 0.493 4.455 3.960 0.004 0.000 0.261 201 G C 0.151 175.181 174.900 0.216 0.000 1.197 201 G CA -0.232 45.009 45.100 0.234 0.000 0.870 201 G HN 0.316 nan 8.290 nan 0.000 0.548 202 V N -1.006 119.056 119.914 0.247 0.000 3.074 202 V HA 0.910 5.032 4.120 0.004 0.000 0.314 202 V C -0.523 175.651 176.094 0.133 0.000 1.117 202 V CA -1.080 61.355 62.300 0.225 0.000 1.014 202 V CB 1.482 33.502 31.823 0.329 0.000 1.057 202 V HN 1.172 nan 8.190 nan 0.000 0.438 203 L N 0.627 121.894 121.223 0.073 0.000 2.424 203 L HA 1.009 5.351 4.340 0.004 0.000 0.258 203 L C -0.719 176.114 176.870 -0.060 0.000 0.995 203 L CA -0.541 54.284 54.840 -0.025 0.000 0.821 203 L CB 1.469 43.476 42.059 -0.086 0.000 1.383 203 L HN 1.046 nan 8.230 nan 0.000 0.410 204 C N 1.636 120.892 119.300 -0.074 0.000 2.516 204 C HA 0.863 5.325 4.460 0.004 0.000 0.338 204 C C -0.611 174.367 174.990 -0.020 0.000 1.132 204 C CA -0.331 58.639 59.018 -0.081 0.000 1.310 204 C CB 0.132 27.784 27.740 -0.147 0.000 1.898 204 C HN 1.051 nan 8.230 nan 0.000 0.452 205 C N 4.889 124.231 119.300 0.070 0.000 2.507 205 C HA 0.481 4.943 4.460 0.004 0.000 0.319 205 C C -0.031 175.082 174.990 0.205 0.000 1.208 205 C CA -0.346 58.738 59.018 0.110 0.000 1.619 205 C CB 1.572 29.398 27.740 0.144 0.000 2.230 205 C HN 0.857 nan 8.230 nan 0.000 0.492 206 Q N 1.214 121.140 119.800 0.210 0.000 2.262 206 Q HA 0.101 4.443 4.340 0.004 0.000 0.298 206 Q C 0.745 176.867 176.000 0.203 0.000 1.083 206 Q CA 0.654 56.597 55.803 0.234 0.000 0.962 206 Q CB 0.698 29.614 28.738 0.296 0.000 1.104 206 Q HN 1.076 nan 8.270 nan 0.000 0.376 207 G N 3.449 112.322 108.800 0.120 0.000 3.596 207 G HA2 0.143 4.106 3.960 0.004 0.000 0.274 207 G HA3 0.143 4.106 3.960 0.004 0.000 0.274 207 G C -0.384 174.673 174.900 0.261 0.000 1.007 207 G CA -0.166 45.072 45.100 0.228 0.000 0.825 207 G HN 0.662 nan 8.290 nan 0.000 0.508 208 E N -1.441 118.848 120.200 0.149 0.000 8.995 208 E HA -0.212 4.140 4.350 0.004 0.000 0.298 208 E C -0.369 176.403 176.600 0.287 0.000 1.447 208 E CA 0.610 57.115 56.400 0.176 0.000 2.523 208 E CB -1.216 28.542 29.700 0.097 0.000 1.154 208 E HN 0.346 nan 8.360 nan 0.000 0.427 209 C N 1.909 121.477 119.300 0.447 0.000 2.273 209 C HA 0.336 4.798 4.460 0.004 0.000 0.328 209 C C 2.071 177.169 174.990 0.181 0.000 1.275 209 C CA 0.406 59.579 59.018 0.258 0.000 1.704 209 C CB -0.316 27.500 27.740 0.126 0.000 2.326 209 C HN 0.598 nan 8.230 nan 0.000 0.517 210 Q N 2.585 122.483 119.800 0.164 0.000 2.291 210 Q HA -0.142 4.201 4.340 0.004 0.000 0.206 210 Q C 0.821 176.882 176.000 0.102 0.000 0.976 210 Q CA 1.669 57.473 55.803 0.002 0.000 0.875 210 Q CB -0.065 28.554 28.738 -0.198 0.000 0.927 210 Q HN 0.932 nan 8.270 nan 0.000 0.450 211 W N 0.263 121.614 121.300 0.084 0.000 3.256 211 W HA 0.308 4.970 4.660 0.004 0.000 0.269 211 W C 1.301 177.760 176.519 -0.099 0.000 1.310 211 W CA 0.133 57.505 57.345 0.044 0.000 1.673 211 W CB 0.527 29.994 29.460 0.013 0.000 1.115 211 W HN 0.108 nan 8.180 nan 0.000 0.686 212 L N -2.784 118.435 121.223 -0.006 0.000 2.885 212 L HA 0.179 4.521 4.340 0.004 0.000 0.251 212 L C 0.297 176.978 176.870 -0.315 0.000 1.071 212 L CA 0.442 55.108 54.840 -0.290 0.000 0.956 212 L CB 0.284 41.918 42.059 -0.708 0.000 1.483 212 L HN -0.112 nan 8.230 nan 0.000 0.525 213 H N -1.219 117.901 119.070 0.083 0.000 2.637 213 H HA 0.151 4.709 4.556 0.003 0.000 0.245 213 H C 1.080 176.409 175.328 0.003 0.000 1.190 213 H CA -0.338 55.737 56.048 0.045 0.000 0.934 213 H CB 1.050 30.843 29.762 0.051 0.000 1.950 213 H HN -0.045 nan 8.280 nan 0.000 0.614 214 L N 0.877 122.135 121.223 0.059 0.000 2.079 214 L HA -0.163 4.180 4.340 0.004 0.000 0.210 214 L C 1.445 178.309 176.870 -0.009 0.000 1.081 214 L CA 1.759 56.593 54.840 -0.009 0.000 0.752 214 L CB -0.191 41.875 42.059 0.011 0.000 0.896 214 L HN 0.340 nan 8.230 nan 0.000 0.433 215 D N -0.747 119.666 120.400 0.022 0.000 2.103 215 D HA -0.247 4.395 4.640 0.004 0.000 0.190 215 D C 2.156 178.468 176.300 0.020 0.000 0.997 215 D CA 1.743 55.755 54.000 0.019 0.000 0.833 215 D CB -0.394 40.422 40.800 0.026 0.000 0.961 215 D HN 0.310 nan 8.370 nan 0.000 0.447 216 L N 0.730 121.978 121.223 0.041 0.000 2.079 216 L HA -0.126 4.216 4.340 0.004 0.000 0.210 216 L C 2.169 179.058 176.870 0.031 0.000 1.081 216 L CA 1.358 56.220 54.840 0.037 0.000 0.752 216 L CB -0.395 41.686 42.059 0.036 0.000 0.896 216 L HN 0.038 nan 8.230 nan 0.000 0.433 217 I N -0.680 119.893 120.570 0.005 0.000 2.252 217 I HA -0.285 3.887 4.170 0.004 0.000 0.245 217 I C 2.566 178.643 176.117 -0.067 0.000 1.102 217 I CA 1.436 62.700 61.300 -0.060 0.000 1.385 217 I CB -0.406 37.445 38.000 -0.248 0.000 1.064 217 I HN 0.276 nan 8.210 nan 0.000 0.414 218 K N 1.074 121.438 120.400 -0.061 0.000 2.057 218 K HA -0.200 4.122 4.320 0.004 0.000 0.207 218 K C 1.964 178.568 176.600 0.008 0.000 1.049 218 K CA 1.492 57.758 56.287 -0.034 0.000 0.931 218 K CB 0.039 32.521 32.500 -0.031 0.000 0.714 218 K HN 0.330 nan 8.250 nan 0.000 0.440 219 E N 0.334 120.545 120.200 0.019 0.000 2.031 219 E HA -0.221 4.132 4.350 0.004 0.000 0.193 219 E C 2.152 178.790 176.600 0.063 0.000 0.994 219 E CA 1.688 58.112 56.400 0.042 0.000 0.800 219 E CB -0.129 29.588 29.700 0.029 0.000 0.752 219 E HN 0.322 nan 8.360 nan 0.000 0.447 220 M N 0.281 119.903 119.600 0.038 0.000 2.082 220 M HA -0.243 4.239 4.480 0.004 0.000 0.258 220 M C 2.560 178.885 176.300 0.041 0.000 1.069 220 M CA 1.575 56.880 55.300 0.009 0.000 1.102 220 M CB -0.335 32.263 32.600 -0.004 0.000 1.336 220 M HN 0.021 nan 8.290 nan 0.000 0.404 221 R N 0.265 120.792 120.500 0.045 0.000 2.083 221 R HA -0.196 4.146 4.340 0.004 0.000 0.237 221 R C 2.099 178.447 176.300 0.080 0.000 1.137 221 R CA 1.892 58.028 56.100 0.060 0.000 0.951 221 R CB -0.148 30.176 30.300 0.041 0.000 0.851 221 R HN 0.482 nan 8.270 nan 0.000 0.434 222 Q N -0.665 119.184 119.800 0.081 0.000 2.050 222 Q HA -0.203 4.139 4.340 0.004 0.000 0.202 222 Q C 1.943 178.009 176.000 0.110 0.000 0.980 222 Q CA 1.897 57.750 55.803 0.084 0.000 0.840 222 Q CB -0.255 28.530 28.738 0.079 0.000 0.898 222 Q HN 0.314 nan 8.270 nan 0.000 0.424 223 F N 0.688 120.646 119.950 0.013 0.000 2.069 223 F HA -0.305 4.223 4.527 0.002 0.000 0.298 223 F C 2.170 178.002 175.800 0.054 0.000 1.113 223 F CA 1.401 59.414 58.000 0.021 0.000 1.214 223 F CB -0.408 38.593 39.000 0.002 0.000 0.978 223 F HN 0.100 nan 8.300 nan 0.000 0.474 224 C N 0.109 119.489 119.300 0.133 0.000 2.422 224 C HA -0.180 4.282 4.460 0.004 0.000 0.279 224 C C 2.646 177.744 174.990 0.180 0.000 1.305 224 C CA 1.079 60.211 59.018 0.190 0.000 1.757 224 C CB -1.385 26.479 27.740 0.208 0.000 1.962 224 C HN 0.555 nan 8.230 nan 0.000 0.499 225 Q N -0.062 119.795 119.800 0.096 0.000 2.226 225 Q HA -0.170 4.172 4.340 0.004 0.000 0.204 225 Q C 2.341 178.346 176.000 0.009 0.000 0.975 225 Q CA 1.535 57.387 55.803 0.081 0.000 0.866 225 Q CB -0.206 28.569 28.738 0.062 0.000 0.915 225 Q HN 0.635 nan 8.270 nan 0.000 0.440 226 S N -0.612 115.032 115.700 -0.093 0.000 2.527 226 S HA 0.082 4.554 4.470 0.004 0.000 0.222 226 S C 1.461 175.926 174.600 -0.226 0.000 0.985 226 S CA 0.300 58.404 58.200 -0.159 0.000 0.921 226 S CB 0.228 63.294 63.200 -0.223 0.000 0.772 226 S HN 0.274 nan 8.310 nan 0.000 0.529 227 L N -0.847 120.216 121.223 -0.266 0.000 2.467 227 L HA 0.422 4.764 4.340 0.004 0.000 0.213 227 L C -0.508 176.076 176.870 -0.478 0.000 1.053 227 L CA 0.211 54.785 54.840 -0.443 0.000 0.847 227 L CB 0.235 41.902 42.059 -0.653 0.000 1.075 227 L HN 0.188 nan 8.230 nan 0.000 0.479 228 F N -0.245 119.698 119.950 -0.013 0.000 2.532 228 F HA 0.376 4.905 4.527 0.004 0.000 0.321 228 F C -1.526 174.296 175.800 0.036 0.000 1.089 228 F CA -1.962 56.060 58.000 0.036 0.000 0.926 228 F CB 0.831 39.886 39.000 0.092 0.000 1.168 228 F HN -0.276 nan 8.300 nan 0.000 0.459 229 P HA -0.032 nan 4.420 nan 0.000 0.223 229 P C -0.157 177.232 177.300 0.149 0.000 1.151 229 P CA 1.012 64.194 63.100 0.136 0.000 0.787 229 P CB 0.673 32.426 31.700 0.088 0.000 0.788 230 V N 0.651 120.689 119.914 0.207 0.000 2.482 230 V HA 0.313 4.435 4.120 0.004 0.000 0.295 230 V C -0.336 175.928 176.094 0.283 0.000 1.026 230 V CA -0.738 61.687 62.300 0.207 0.000 0.856 230 V CB 2.630 34.537 31.823 0.140 0.000 1.001 230 V HN -0.296 nan 8.190 nan 0.000 0.424 231 V N 3.529 123.587 119.914 0.240 0.000 2.638 231 V HA 0.965 5.087 4.120 0.004 0.000 0.306 231 V C 0.057 176.263 176.094 0.187 0.000 1.052 231 V CA -0.268 62.140 62.300 0.179 0.000 0.885 231 V CB 1.838 33.749 31.823 0.146 0.000 0.999 231 V HN 1.068 nan 8.190 nan 0.000 0.424 232 A N 3.756 126.650 122.820 0.124 0.000 2.527 232 A HA 0.910 5.232 4.320 0.004 0.000 0.293 232 A C -2.073 175.638 177.584 0.211 0.000 1.117 232 A CA -0.629 51.541 52.037 0.221 0.000 0.723 232 A CB 1.935 21.146 19.000 0.352 0.000 1.313 232 A HN 1.003 nan 8.150 nan 0.000 0.411 233 Y N 0.431 120.813 120.300 0.137 0.000 2.361 233 Y HA 0.664 5.216 4.550 0.004 0.000 0.337 233 Y C -0.147 175.712 175.900 -0.069 0.000 0.965 233 Y CA -0.127 57.993 58.100 0.034 0.000 1.091 233 Y CB 1.497 39.972 38.460 0.025 0.000 1.182 233 Y HN 1.105 nan 8.280 nan 0.000 0.450 234 A N 5.270 127.666 122.820 -0.706 0.000 2.435 234 A HA 0.835 5.157 4.320 0.004 0.000 0.296 234 A C -2.058 175.205 177.584 -0.535 0.000 1.147 234 A CA -0.622 50.949 52.037 -0.777 0.000 0.775 234 A CB 1.208 19.409 19.000 -1.332 0.000 1.340 234 A HN 0.982 nan 8.150 nan 0.000 0.427 235 Y N -1.675 118.402 120.300 -0.372 0.000 2.588 235 Y HA 0.677 5.229 4.550 0.004 0.000 0.343 235 Y C -0.446 175.478 175.900 0.039 0.000 1.065 235 Y CA -1.316 56.656 58.100 -0.213 0.000 1.038 235 Y CB 0.859 39.246 38.460 -0.122 0.000 1.297 235 Y HN 1.184 nan 8.280 nan 0.000 0.467 236 C N 0.233 119.555 119.300 0.037 0.000 2.779 236 C HA 0.926 5.388 4.460 0.004 0.000 0.314 236 C C 0.094 175.153 174.990 0.115 0.000 1.231 236 C CA -0.168 58.850 59.018 0.000 0.000 1.652 236 C CB 1.259 28.947 27.740 -0.086 0.000 2.198 236 C HN 1.188 nan 8.230 nan 0.000 0.483 237 T N -0.098 114.549 114.554 0.155 0.000 2.909 237 T HA 0.685 5.037 4.350 0.004 0.000 0.286 237 T C -0.620 174.095 174.700 0.024 0.000 1.002 237 T CA -0.417 61.782 62.100 0.165 0.000 1.074 237 T CB 1.101 70.106 68.868 0.228 0.000 0.984 237 T HN 1.570 nan 8.240 nan 0.000 0.495 238 I N 3.331 123.901 120.570 0.001 0.000 2.672 238 I HA 0.286 4.458 4.170 0.004 0.000 0.274 238 I C -2.668 173.392 176.117 -0.095 0.000 1.349 238 I CA -1.978 59.252 61.300 -0.117 0.000 1.149 238 I CB 2.194 40.061 38.000 -0.222 0.000 1.435 238 I HN 0.380 nan 8.210 nan 0.000 0.444 239 P HA -0.154 nan 4.420 nan 0.000 0.217 239 P C 1.118 178.341 177.300 -0.128 0.000 1.151 239 P CA 1.929 65.011 63.100 -0.031 0.000 0.849 239 P CB 0.036 31.792 31.700 0.093 0.000 0.787 240 T N -6.434 107.986 114.554 -0.223 0.000 3.186 240 T HA 0.137 4.489 4.350 0.004 0.000 0.257 240 T C 0.109 174.687 174.700 -0.203 0.000 1.029 240 T CA -0.318 61.619 62.100 -0.272 0.000 0.916 240 T CB -0.613 68.035 68.868 -0.367 0.000 1.041 240 T HN -0.167 nan 8.240 nan 0.000 0.562 241 Y N 1.625 121.807 120.300 -0.198 0.000 2.419 241 Y HA 0.536 5.088 4.550 0.004 0.000 0.328 241 Y C -2.473 173.229 175.900 -0.330 0.000 1.162 241 Y CA -3.646 54.294 58.100 -0.267 0.000 1.174 241 Y CB 0.716 39.039 38.460 -0.228 0.000 1.228 241 Y HN -0.020 nan 8.280 nan 0.000 0.473 242 P HA 0.015 nan 4.420 nan 0.000 0.262 242 P C 0.202 177.328 177.300 -0.290 0.000 1.182 242 P CA 1.161 63.915 63.100 -0.577 0.000 0.761 242 P CB 0.494 31.433 31.700 -1.269 0.000 0.795 243 S N 2.118 117.681 115.700 -0.229 0.000 3.127 243 S HA -0.190 4.282 4.470 0.004 0.000 0.281 243 S C 1.222 175.733 174.600 -0.148 0.000 1.293 243 S CA 1.466 59.551 58.200 -0.190 0.000 1.156 243 S CB -2.042 61.063 63.200 -0.158 0.000 1.389 243 S HN 1.069 nan 8.310 nan 0.000 0.672 244 G N 0.381 109.126 108.800 -0.092 0.000 2.132 244 G HA2 -0.210 3.752 3.960 0.004 0.000 0.234 244 G HA3 -0.210 3.752 3.960 0.004 0.000 0.234 244 G C -0.367 174.557 174.900 0.040 0.000 0.989 244 G CA 1.105 46.181 45.100 -0.039 0.000 0.676 244 G HN 1.419 nan 8.290 nan 0.000 0.522 245 Q N -1.614 118.235 119.800 0.081 0.000 2.756 245 Q HA 0.826 5.168 4.340 0.004 0.000 0.295 245 Q C -1.311 174.780 176.000 0.152 0.000 0.903 245 Q CA -1.142 54.762 55.803 0.167 0.000 0.768 245 Q CB 1.701 30.608 28.738 0.283 0.000 1.472 245 Q HN 0.848 nan 8.270 nan 0.000 0.416 246 I N -0.451 120.196 120.570 0.128 0.000 2.984 246 I HA 0.743 4.915 4.170 0.004 0.000 0.303 246 I C -1.138 174.814 176.117 -0.275 0.000 1.381 246 I CA -0.640 60.651 61.300 -0.015 0.000 0.988 246 I CB 2.384 40.347 38.000 -0.062 0.000 1.307 246 I HN 0.907 nan 8.210 nan 0.000 0.460 247 G N 2.860 111.420 108.800 -0.401 0.000 2.932 247 G HA2 0.771 4.733 3.960 0.004 0.000 0.283 247 G HA3 0.771 4.733 3.960 0.004 0.000 0.283 247 G C -1.955 172.273 174.900 -1.120 0.000 1.336 247 G CA -0.427 44.176 45.100 -0.829 0.000 1.056 247 G HN 0.313 nan 8.290 nan 0.000 0.522 248 F N -0.544 119.129 119.950 -0.461 0.000 2.573 248 F HA 0.464 4.993 4.527 0.004 0.000 0.316 248 F C 0.024 175.686 175.800 -0.231 0.000 1.148 248 F CA -0.877 56.957 58.000 -0.276 0.000 0.940 248 F CB 2.555 41.352 39.000 -0.338 0.000 1.214 248 F HN 0.395 nan 8.300 nan 0.000 0.448 249 M N 5.050 124.728 119.600 0.129 0.000 2.146 249 M HA 0.605 5.087 4.480 0.004 0.000 0.357 249 M C -1.895 174.399 176.300 -0.010 0.000 1.261 249 M CA 0.069 55.444 55.300 0.124 0.000 1.106 249 M CB 0.362 33.088 32.600 0.210 0.000 1.612 249 M HN 0.540 nan 8.290 nan 0.000 0.470 250 L N 5.587 126.704 121.223 -0.176 0.000 2.341 250 L HA 0.678 5.020 4.340 0.004 0.000 0.278 250 L C -1.253 175.354 176.870 -0.440 0.000 1.005 250 L CA -0.432 54.096 54.840 -0.521 0.000 0.818 250 L CB 1.863 43.210 42.059 -1.186 0.000 1.259 250 L HN 0.802 nan 8.230 nan 0.000 0.418 251 C N 1.178 120.301 119.300 -0.294 0.000 2.626 251 C HA 0.744 5.206 4.460 0.004 0.000 0.310 251 C C 0.052 175.064 174.990 0.037 0.000 1.191 251 C CA -0.823 58.036 59.018 -0.265 0.000 1.517 251 C CB 1.777 28.835 27.740 -1.136 0.000 2.102 251 C HN 0.774 nan 8.230 nan 0.000 0.479 252 S N 0.549 116.372 115.700 0.205 0.000 2.526 252 S HA 0.440 4.912 4.470 0.004 0.000 0.293 252 S C 0.386 175.147 174.600 0.267 0.000 1.092 252 S CA -0.579 57.731 58.200 0.183 0.000 0.980 252 S CB 1.021 64.214 63.200 -0.011 0.000 1.048 252 S HN 0.754 nan 8.310 nan 0.000 0.483 253 K N 1.726 122.296 120.400 0.283 0.000 2.418 253 K HA 0.107 4.430 4.320 0.004 0.000 0.195 253 K C 0.277 176.946 176.600 0.114 0.000 1.035 253 K CA 0.123 56.569 56.287 0.265 0.000 1.003 253 K CB 0.005 32.642 32.500 0.228 0.000 0.793 253 K HN 0.413 nan 8.250 nan 0.000 0.494 254 N N 1.876 120.605 118.700 0.048 0.000 2.406 254 N HA 0.043 4.785 4.740 0.004 0.000 0.251 254 N C -1.897 173.595 175.510 -0.030 0.000 1.069 254 N CA -2.169 50.867 53.050 -0.023 0.000 0.947 254 N CB 1.181 39.611 38.487 -0.096 0.000 1.111 254 N HN -0.107 nan 8.380 nan 0.000 0.497 255 P HA -0.057 nan 4.420 nan 0.000 0.225 255 P C 0.471 177.745 177.300 -0.043 0.000 1.148 255 P CA 0.825 63.919 63.100 -0.010 0.000 0.779 255 P CB 0.420 32.118 31.700 -0.002 0.000 0.780 256 S N -1.187 114.471 115.700 -0.070 0.000 2.527 256 S HA 0.020 4.492 4.470 0.004 0.000 0.222 256 S C 0.830 175.344 174.600 -0.143 0.000 0.985 256 S CA 0.316 58.462 58.200 -0.091 0.000 0.921 256 S CB -0.747 62.401 63.200 -0.086 0.000 0.772 256 S HN 0.231 nan 8.310 nan 0.000 0.529 257 T N 4.137 118.571 114.554 -0.200 0.000 2.871 257 T HA 0.038 4.390 4.350 0.004 0.000 0.296 257 T C 0.076 174.583 174.700 -0.322 0.000 0.998 257 T CA 0.135 62.026 62.100 -0.350 0.000 1.162 257 T CB -0.003 68.523 68.868 -0.570 0.000 0.947 257 T HN 0.141 nan 8.240 nan 0.000 0.536 258 N N 2.726 121.250 118.700 -0.294 0.000 2.626 258 N HA 0.227 4.969 4.740 0.004 0.000 0.242 258 N C 0.303 175.676 175.510 -0.230 0.000 1.005 258 N CA -0.942 51.983 53.050 -0.210 0.000 0.905 258 N CB 0.065 38.471 38.487 -0.135 0.000 1.128 258 N HN 0.344 nan 8.380 nan 0.000 0.512 259 F N 1.706 121.563 119.950 -0.155 0.000 2.216 259 F HA -0.115 4.414 4.527 0.003 0.000 0.300 259 F C 2.031 177.513 175.800 -0.530 0.000 1.085 259 F CA 1.121 58.993 58.000 -0.213 0.000 1.326 259 F CB -0.007 38.905 39.000 -0.146 0.000 1.027 259 F HN 0.517 nan 8.300 nan 0.000 0.497 260 Q N -0.332 119.133 119.800 -0.558 0.000 2.224 260 Q HA -0.134 4.208 4.340 0.004 0.000 0.203 260 Q C 0.480 176.397 176.000 -0.140 0.000 0.970 260 Q CA 0.926 56.365 55.803 -0.606 0.000 0.865 260 Q CB -0.093 28.434 28.738 -0.352 0.000 0.922 260 Q HN 0.131 nan 8.270 nan 0.000 0.445 261 E N 1.020 121.151 120.200 -0.115 0.000 2.149 261 E HA 0.203 4.555 4.350 0.004 0.000 0.255 261 E C -2.606 173.903 176.600 -0.151 0.000 0.888 261 E CA -3.119 53.221 56.400 -0.100 0.000 0.742 261 E CB 0.831 30.483 29.700 -0.081 0.000 1.164 261 E HN -0.126 nan 8.360 nan 0.000 0.422 262 P HA -0.076 nan 4.420 nan 0.000 0.262 262 P C 0.860 178.075 177.300 -0.142 0.000 1.199 262 P CA 0.061 62.961 63.100 -0.333 0.000 0.763 262 P CB 1.455 32.848 31.700 -0.511 0.000 0.790 263 V N 3.450 123.309 119.914 -0.092 0.000 2.594 263 V HA -0.176 3.946 4.120 0.004 0.000 0.253 263 V C 1.121 177.198 176.094 -0.029 0.000 1.069 263 V CA 1.852 64.113 62.300 -0.064 0.000 1.082 263 V CB -0.439 31.338 31.823 -0.076 0.000 0.680 263 V HN 0.525 nan 8.190 nan 0.000 0.469 264 Q N 2.263 122.062 119.800 -0.001 0.000 2.560 264 Q HA 0.320 4.662 4.340 0.004 0.000 0.238 264 Q C -2.503 173.514 176.000 0.029 0.000 1.079 264 Q CA -1.923 53.899 55.803 0.031 0.000 0.866 264 Q CB 1.119 29.907 28.738 0.084 0.000 1.153 264 Q HN 0.434 nan 8.270 nan 0.000 0.530 265 P HA 0.083 nan 4.420 nan 0.000 0.276 265 P C -0.392 176.930 177.300 0.037 0.000 1.230 265 P CA -0.044 63.056 63.100 -0.000 0.000 0.776 265 P CB 1.084 32.768 31.700 -0.027 0.000 0.888 266 L N 2.655 123.923 121.223 0.075 0.000 2.350 266 L HA 0.293 4.636 4.340 0.004 0.000 0.275 266 L C 1.552 178.443 176.870 0.035 0.000 1.099 266 L CA -0.458 54.426 54.840 0.073 0.000 0.808 266 L CB 0.860 43.007 42.059 0.146 0.000 1.149 266 L HN 0.446 nan 8.230 nan 0.000 0.442 267 T N -1.342 113.223 114.554 0.017 0.000 2.816 267 T HA 0.051 4.403 4.350 0.004 0.000 0.282 267 T C 0.662 175.367 174.700 0.008 0.000 0.993 267 T CA -0.580 61.524 62.100 0.006 0.000 0.994 267 T CB 1.373 70.240 68.868 -0.001 0.000 1.025 267 T HN 0.540 nan 8.240 nan 0.000 0.529 268 Q N 0.142 119.943 119.800 0.000 0.000 2.170 268 Q HA -0.119 4.223 4.340 0.004 0.000 0.203 268 Q C 2.347 178.346 176.000 -0.002 0.000 0.976 268 Q CA 1.726 57.529 55.803 -0.001 0.000 0.858 268 Q CB -0.533 28.201 28.738 -0.007 0.000 0.907 268 Q HN 0.814 nan 8.270 nan 0.000 0.433 269 Q N -0.498 119.299 119.800 -0.005 0.000 2.050 269 Q HA -0.223 4.119 4.340 0.004 0.000 0.202 269 Q C 2.190 178.184 176.000 -0.011 0.000 0.980 269 Q CA 1.725 57.523 55.803 -0.009 0.000 0.840 269 Q CB -0.087 28.645 28.738 -0.010 0.000 0.898 269 Q HN 0.564 nan 8.270 nan 0.000 0.424 270 Q N -0.170 119.624 119.800 -0.010 0.000 2.046 270 Q HA -0.128 4.214 4.340 0.004 0.000 0.200 270 Q C 2.282 178.278 176.000 -0.008 0.000 0.975 270 Q CA 1.379 57.170 55.803 -0.020 0.000 0.836 270 Q CB -0.036 28.687 28.738 -0.024 0.000 0.896 270 Q HN 0.178 nan 8.270 nan 0.000 0.428 271 V N 1.120 121.046 119.914 0.019 0.000 2.282 271 V HA -0.346 3.776 4.120 0.004 0.000 0.249 271 V C 2.273 178.377 176.094 0.017 0.000 1.057 271 V CA 2.001 64.326 62.300 0.041 0.000 1.032 271 V CB -1.073 30.781 31.823 0.052 0.000 0.645 271 V HN 0.446 nan 8.190 nan 0.000 0.447 272 A N -0.612 122.209 122.820 0.002 0.000 1.877 272 A HA -0.273 4.049 4.320 0.004 0.000 0.216 272 A C 2.368 179.944 177.584 -0.013 0.000 1.186 272 A CA 2.778 54.810 52.037 -0.008 0.000 0.620 272 A CB -0.964 18.029 19.000 -0.011 0.000 0.822 272 A HN 0.638 nan 8.150 nan 0.000 0.443 273 Q N -0.894 118.896 119.800 -0.016 0.000 2.124 273 Q HA 0.026 4.368 4.340 0.004 0.000 0.202 273 Q C 1.984 177.969 176.000 -0.026 0.000 0.977 273 Q CA 1.856 57.645 55.803 -0.022 0.000 0.850 273 Q CB -0.922 27.800 28.738 -0.027 0.000 0.901 273 Q HN 0.795 nan 8.270 nan 0.000 0.429 274 M N -0.007 119.577 119.600 -0.027 0.000 2.659 274 M HA 0.044 4.526 4.480 0.004 0.000 0.243 274 M C -0.049 176.246 176.300 -0.008 0.000 1.111 274 M CA 0.512 55.795 55.300 -0.028 0.000 1.070 274 M CB 0.200 32.772 32.600 -0.046 0.000 1.525 274 M HN 0.562 nan 8.290 nan 0.000 0.517 275 Q N 0.399 120.194 119.800 -0.009 0.000 2.457 275 Q HA -0.178 4.164 4.340 0.004 0.000 0.283 275 Q C -0.819 175.178 176.000 -0.005 0.000 1.234 275 Q CA 0.255 56.049 55.803 -0.015 0.000 0.877 275 Q CB -2.312 26.413 28.738 -0.022 0.000 1.250 275 Q HN 0.557 nan 8.270 nan 0.000 0.481 276 L N 0.160 121.400 121.223 0.028 0.000 2.453 276 L HA 0.039 4.382 4.340 0.004 0.000 0.272 276 L C 1.324 178.218 176.870 0.040 0.000 1.182 276 L CA 0.580 55.468 54.840 0.080 0.000 0.858 276 L CB 0.421 42.572 42.059 0.152 0.000 1.120 276 L HN 0.141 nan 8.230 nan 0.000 0.474 277 K N 1.814 122.245 120.400 0.051 0.000 2.380 277 K HA 0.061 4.383 4.320 0.004 0.000 0.198 277 K C 0.429 177.164 176.600 0.225 0.000 1.070 277 K CA 0.192 56.420 56.287 -0.099 0.000 1.040 277 K CB 0.677 32.734 32.500 -0.738 0.000 0.903 277 K HN 0.534 nan 8.250 nan 0.000 0.549 278 Y N -0.738 119.747 120.300 0.309 0.000 2.817 278 Y HA 0.180 4.733 4.550 0.004 0.000 0.257 278 Y C -0.083 175.937 175.900 0.199 0.000 1.055 278 Y CA -0.631 57.664 58.100 0.324 0.000 1.319 278 Y CB 0.473 39.156 38.460 0.371 0.000 1.481 278 Y HN -0.098 nan 8.280 nan 0.000 0.471 279 Y N 3.734 124.226 120.300 0.320 0.000 2.411 279 Y HA 0.314 4.866 4.550 0.003 0.000 0.333 279 Y C -0.386 175.574 175.900 0.099 0.000 1.186 279 Y CA 0.232 58.457 58.100 0.208 0.000 1.381 279 Y CB 0.248 38.825 38.460 0.195 0.000 1.273 279 Y HN 0.481 nan 8.280 nan 0.000 0.546 280 N N 0.060 118.438 118.700 -0.538 0.000 3.277 280 N HA 0.235 4.978 4.740 0.004 0.000 0.278 280 N C -0.504 174.645 175.510 -0.600 0.000 1.544 280 N CA -0.400 52.434 53.050 -0.360 0.000 0.869 280 N CB 0.767 39.176 38.487 -0.130 0.000 1.584 280 N HN 0.326 nan 8.380 nan 0.000 0.564 281 S N -0.829 114.722 115.700 -0.248 0.000 2.406 281 S HA -0.068 4.404 4.470 0.004 0.000 0.228 281 S C 0.532 175.064 174.600 -0.114 0.000 1.020 281 S CA 1.073 59.171 58.200 -0.169 0.000 0.965 281 S CB -0.435 62.721 63.200 -0.073 0.000 0.798 281 S HN 0.561 nan 8.310 nan 0.000 0.488 282 D N 1.166 121.502 120.400 -0.105 0.000 2.149 282 D HA -0.004 4.638 4.640 0.004 0.000 0.201 282 D C 2.081 178.347 176.300 -0.057 0.000 0.972 282 D CA 0.599 54.566 54.000 -0.056 0.000 0.835 282 D CB -0.435 40.334 40.800 -0.052 0.000 0.966 282 D HN 0.168 nan 8.370 nan 0.000 0.476 283 V N 1.594 121.421 119.914 -0.145 0.000 2.287 283 V HA -0.277 3.845 4.120 0.004 0.000 0.248 283 V C 2.446 178.500 176.094 -0.066 0.000 1.053 283 V CA 1.689 63.893 62.300 -0.159 0.000 1.027 283 V CB -0.641 31.020 31.823 -0.271 0.000 0.646 283 V HN 0.359 nan 8.190 nan 0.000 0.447 284 H N 0.988 119.916 119.070 -0.237 0.000 2.267 284 H HA -0.225 4.333 4.556 0.004 0.000 0.291 284 H C 2.600 178.072 175.328 0.239 0.000 1.094 284 H CA 2.688 58.748 56.048 0.019 0.000 1.227 284 H CB -0.115 29.646 29.762 -0.003 0.000 1.351 284 H HN 0.352 nan 8.280 nan 0.000 0.483 285 R N -0.088 120.638 120.500 0.376 0.000 2.083 285 R HA -0.095 4.247 4.340 0.004 0.000 0.237 285 R C 2.650 179.134 176.300 0.306 0.000 1.137 285 R CA 1.393 57.686 56.100 0.321 0.000 0.951 285 R CB -0.393 29.991 30.300 0.141 0.000 0.851 285 R HN 0.356 nan 8.270 nan 0.000 0.434 286 A N 0.889 123.808 122.820 0.164 0.000 2.066 286 A HA 0.025 4.347 4.320 0.004 0.000 0.218 286 A C 2.241 179.880 177.584 0.091 0.000 1.157 286 A CA 1.236 53.342 52.037 0.116 0.000 0.670 286 A CB -0.408 18.618 19.000 0.042 0.000 0.804 286 A HN 0.399 nan 8.150 nan 0.000 0.453 287 A N -1.124 121.711 122.820 0.025 0.000 2.070 287 A HA 0.021 4.343 4.320 0.004 0.000 0.220 287 A C 1.582 179.039 177.584 -0.211 0.000 1.159 287 A CA 1.144 53.037 52.037 -0.240 0.000 0.656 287 A CB -0.696 18.102 19.000 -0.336 0.000 0.800 287 A HN 0.514 nan 8.150 nan 0.000 0.453 288 F N -0.894 119.114 119.950 0.097 0.000 2.765 288 F HA 0.171 4.700 4.527 0.003 0.000 0.302 288 F C 0.468 176.375 175.800 0.178 0.000 1.111 288 F CA 0.012 58.103 58.000 0.152 0.000 1.359 288 F CB 0.394 39.472 39.000 0.130 0.000 1.097 288 F HN -0.151 nan 8.300 nan 0.000 0.577 289 V N 3.849 123.955 119.914 0.320 0.000 2.339 289 V HA 0.169 4.292 4.120 0.004 0.000 0.261 289 V C 0.179 176.422 176.094 0.249 0.000 1.058 289 V CA -0.484 61.960 62.300 0.239 0.000 0.897 289 V CB 0.125 32.060 31.823 0.187 0.000 1.052 289 V HN 0.087 nan 8.190 nan 0.000 0.480 290 L N 6.869 128.168 121.223 0.125 0.000 2.360 290 L HA 0.557 4.899 4.340 0.004 0.000 0.271 290 L C -1.921 174.856 176.870 -0.156 0.000 1.057 290 L CA -2.050 52.762 54.840 -0.047 0.000 0.803 290 L CB 1.051 43.031 42.059 -0.133 0.000 1.207 290 L HN 0.358 nan 8.230 nan 0.000 0.445 291 P HA -0.048 nan 4.420 nan 0.000 0.266 291 P C 0.271 177.343 177.300 -0.380 0.000 1.193 291 P CA -0.030 62.883 63.100 -0.312 0.000 0.770 291 P CB 0.745 32.189 31.700 -0.427 0.000 0.836 292 E N 2.340 122.446 120.200 -0.157 0.000 2.114 292 E HA -0.241 4.111 4.350 0.004 0.000 0.199 292 E C 1.578 178.096 176.600 -0.136 0.000 1.008 292 E CA 1.863 58.203 56.400 -0.099 0.000 0.810 292 E CB -0.976 28.722 29.700 -0.002 0.000 0.739 292 E HN 0.574 nan 8.360 nan 0.000 0.456 293 F N -0.438 119.418 119.950 -0.155 0.000 2.171 293 F HA 0.016 4.545 4.527 0.003 0.000 0.300 293 F C 2.072 177.759 175.800 -0.189 0.000 1.090 293 F CA 1.284 59.176 58.000 -0.179 0.000 1.293 293 F CB -1.032 37.822 39.000 -0.245 0.000 1.013 293 F HN 0.080 nan 8.300 nan 0.000 0.486 294 A N 1.108 123.260 122.820 -1.113 0.000 1.898 294 A HA -0.036 4.286 4.320 0.004 0.000 0.214 294 A C 2.488 179.847 177.584 -0.375 0.000 1.183 294 A CA 1.071 52.648 52.037 -0.768 0.000 0.622 294 A CB -0.863 17.531 19.000 -1.010 0.000 0.824 294 A HN 0.446 nan 8.150 nan 0.000 0.444 295 R N 0.184 120.501 120.500 -0.305 0.000 2.094 295 R HA -0.214 4.129 4.340 0.004 0.000 0.239 295 R C 2.247 178.491 176.300 -0.094 0.000 1.137 295 R CA 2.172 58.188 56.100 -0.141 0.000 0.943 295 R CB -0.372 29.872 30.300 -0.092 0.000 0.850 295 R HN 0.527 nan 8.270 nan 0.000 0.433 296 K N -0.353 119.994 120.400 -0.088 0.000 2.044 296 K HA -0.172 4.150 4.320 0.004 0.000 0.210 296 K C 1.952 178.527 176.600 -0.041 0.000 1.049 296 K CA 1.813 58.074 56.287 -0.043 0.000 0.927 296 K CB -0.209 32.279 32.500 -0.021 0.000 0.713 296 K HN 0.305 nan 8.250 nan 0.000 0.443 297 A N 0.679 123.463 122.820 -0.061 0.000 1.930 297 A HA -0.060 4.262 4.320 0.004 0.000 0.217 297 A C 1.979 179.529 177.584 -0.057 0.000 1.175 297 A CA 1.100 53.108 52.037 -0.048 0.000 0.627 297 A CB -0.341 18.632 19.000 -0.046 0.000 0.815 297 A HN 0.309 nan 8.150 nan 0.000 0.443 298 L N -1.304 119.870 121.223 -0.081 0.000 2.446 298 L HA 0.088 4.430 4.340 0.004 0.000 0.219 298 L C 0.347 177.206 176.870 -0.018 0.000 1.116 298 L CA 0.215 55.018 54.840 -0.061 0.000 0.844 298 L CB -0.400 41.605 42.059 -0.089 0.000 0.970 298 L HN 0.370 nan 8.230 nan 0.000 0.457 299 N N 0.000 118.691 118.700 -0.016 0.000 1.763 299 N HA 0.000 4.742 4.740 0.004 0.000 0.220 299 N CA 0.000 53.053 53.050 0.004 0.000 0.885 299 N CB 0.000 38.493 38.487 0.011 0.000 1.341 299 N HN 0.000 nan 8.380 nan 0.000 0.667