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 2icu_1_A DATA FIRST_RESID 10 DATA SEQUENCE GRFAQSQTRE DYLALLAEDI ERDIPYDPEP IGRYNVAPGT KVLLLSERDE DATA SEQUENCE HLHLDPVFWG YAPGXXXXPP LINARVETAA TSRXFKPLWQ HGRAICFADG DATA SEQUENCE WFEWKXXXXX XQPFFIYRAD GQPIFXAAIG STPFERGDEA EGFLIVTAAA DATA SEQUENCE DQGLVDIHDR RPLVLSPEAA REWXRQEISG KEASEIAASG CVPANQFSWH DATA SEQUENCE PVSRAVGNVK NQGAELIQPV 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 175.202 174.900 0.503 0.000 0.946 10 G CA 0.000 45.307 45.100 0.344 0.000 0.502 11 R N 0.372 121.338 120.500 0.776 0.000 2.644 11 R HA 0.727 5.068 4.340 0.001 0.000 0.257 11 R C -1.361 175.459 176.300 0.868 0.000 1.082 11 R CA -0.748 55.789 56.100 0.728 0.000 0.927 11 R CB 1.169 31.906 30.300 0.728 0.000 1.258 11 R HN 1.123 nan 8.270 nan 0.000 0.459 12 F N 0.313 120.645 119.950 0.637 0.000 2.789 12 F HA 0.937 5.465 4.527 0.001 0.000 0.319 12 F C -1.458 174.594 175.800 0.420 0.000 1.168 12 F CA -1.219 57.047 58.000 0.443 0.000 0.934 12 F CB 1.143 40.280 39.000 0.228 0.000 1.375 12 F HN 0.530 nan 8.300 nan 0.000 0.480 13 A N 0.813 123.966 122.820 0.555 0.000 2.350 13 A HA 0.715 5.035 4.320 0.001 0.000 0.324 13 A C -1.161 176.632 177.584 0.350 0.000 1.118 13 A CA -0.585 51.666 52.037 0.357 0.000 0.783 13 A CB 1.621 20.777 19.000 0.261 0.000 1.236 13 A HN 0.855 nan 8.150 nan 0.000 0.457 14 Q N 1.634 121.543 119.800 0.181 0.000 3.429 14 Q HA 0.259 4.599 4.340 0.001 0.000 0.237 14 Q C 0.183 176.238 176.000 0.092 0.000 0.932 14 Q CA 0.312 56.220 55.803 0.176 0.000 0.731 14 Q CB 0.726 29.570 28.738 0.178 0.000 1.383 14 Q HN 0.925 nan 8.270 nan 0.000 0.446 15 S N 0.838 116.559 115.700 0.036 0.000 2.497 15 S HA 0.135 4.606 4.470 0.001 0.000 0.218 15 S C 0.620 175.195 174.600 -0.042 0.000 1.023 15 S CA -0.152 57.892 58.200 -0.260 0.000 0.913 15 S CB 0.347 63.078 63.200 -0.782 0.000 0.800 15 S HN 0.526 nan 8.310 nan 0.000 0.505 16 Q N 1.735 121.598 119.800 0.105 0.000 2.177 16 Q HA 0.401 4.741 4.340 0.001 0.000 0.183 16 Q C 0.192 176.188 176.000 -0.006 0.000 1.040 16 Q CA -0.274 55.481 55.803 -0.080 0.000 1.089 16 Q CB 0.263 28.754 28.738 -0.411 0.000 1.130 16 Q HN 0.477 nan 8.270 nan 0.000 0.575 17 T N -2.284 112.191 114.554 -0.131 0.000 2.868 17 T HA 0.199 4.549 4.350 0.001 0.000 0.292 17 T C 0.860 175.533 174.700 -0.045 0.000 1.028 17 T CA -0.460 61.600 62.100 -0.065 0.000 1.059 17 T CB 0.845 69.658 68.868 -0.092 0.000 0.991 17 T HN 0.496 nan 8.240 nan 0.000 0.531 18 R N 0.652 121.171 120.500 0.031 0.000 2.103 18 R HA -0.119 4.222 4.340 0.001 0.000 0.242 18 R C 2.574 178.853 176.300 -0.035 0.000 1.142 18 R CA 2.119 58.253 56.100 0.057 0.000 0.960 18 R CB -0.285 30.058 30.300 0.071 0.000 0.858 18 R HN 0.762 nan 8.270 nan 0.000 0.439 19 E N 0.377 120.553 120.200 -0.040 0.000 2.153 19 E HA -0.176 4.175 4.350 0.001 0.000 0.194 19 E C 1.379 177.915 176.600 -0.106 0.000 0.988 19 E CA 0.925 57.313 56.400 -0.020 0.000 0.811 19 E CB -0.074 29.660 29.700 0.057 0.000 0.746 19 E HN 0.394 nan 8.360 nan 0.000 0.466 20 D N 0.250 120.514 120.400 -0.227 0.000 2.117 20 D HA -0.156 4.485 4.640 0.001 0.000 0.197 20 D C 1.726 177.760 176.300 -0.443 0.000 0.987 20 D CA 1.196 54.975 54.000 -0.369 0.000 0.829 20 D CB -0.186 40.283 40.800 -0.553 0.000 0.961 20 D HN 0.289 nan 8.370 nan 0.000 0.460 21 Y N 0.413 120.525 120.300 -0.313 0.000 2.395 21 Y HA 0.086 4.636 4.550 0.000 0.000 0.293 21 Y C 2.351 178.145 175.900 -0.176 0.000 1.123 21 Y CA 0.315 58.144 58.100 -0.453 0.000 1.227 21 Y CB -0.240 37.335 38.460 -1.474 0.000 1.012 21 Y HN -0.075 nan 8.280 nan 0.000 0.552 22 L N -1.299 119.908 121.223 -0.027 0.000 2.446 22 L HA 0.085 4.426 4.340 0.001 0.000 0.219 22 L C 2.495 179.382 176.870 0.028 0.000 1.116 22 L CA 0.518 55.377 54.840 0.031 0.000 0.844 22 L CB -0.506 41.576 42.059 0.038 0.000 0.970 22 L HN 0.148 nan 8.230 nan 0.000 0.457 23 A N 0.719 123.551 122.820 0.020 0.000 1.917 23 A HA -0.210 4.110 4.320 0.001 0.000 0.219 23 A C 2.144 179.744 177.584 0.025 0.000 1.182 23 A CA 1.713 53.760 52.037 0.017 0.000 0.633 23 A CB -0.642 18.360 19.000 0.003 0.000 0.819 23 A HN 0.410 nan 8.150 nan 0.000 0.448 24 L N -1.071 120.191 121.223 0.064 0.000 2.492 24 L HA 0.057 4.397 4.340 0.001 0.000 0.223 24 L C 2.034 178.868 176.870 -0.060 0.000 1.132 24 L CA 0.182 55.048 54.840 0.044 0.000 0.850 24 L CB -0.100 42.056 42.059 0.161 0.000 0.966 24 L HN 0.366 nan 8.230 nan 0.000 0.454 25 L N -0.959 120.205 121.223 -0.099 0.000 2.388 25 L HA 0.342 4.683 4.340 0.001 0.000 0.209 25 L C 0.712 177.528 176.870 -0.091 0.000 1.061 25 L CA 0.040 54.775 54.840 -0.176 0.000 0.834 25 L CB 0.134 42.044 42.059 -0.248 0.000 1.029 25 L HN 0.114 nan 8.230 nan 0.000 0.473 26 A N -0.144 122.647 122.820 -0.047 0.000 2.517 26 A HA 0.470 4.790 4.320 0.001 0.000 0.297 26 A C -0.875 176.700 177.584 -0.015 0.000 1.050 26 A CA -0.590 51.429 52.037 -0.031 0.000 0.694 26 A CB 1.110 20.100 19.000 -0.018 0.000 1.277 26 A HN 0.061 nan 8.150 nan 0.000 0.400 27 E N 0.466 120.655 120.200 -0.018 0.000 2.392 27 E HA 0.093 4.443 4.350 0.001 0.000 0.256 27 E C -0.099 176.500 176.600 -0.001 0.000 1.145 27 E CA -0.383 56.011 56.400 -0.011 0.000 0.929 27 E CB 0.671 30.362 29.700 -0.016 0.000 0.998 27 E HN 0.651 nan 8.360 nan 0.000 0.442 28 D N 0.905 121.308 120.400 0.006 0.000 2.116 28 D HA -0.199 4.441 4.640 0.001 0.000 0.193 28 D C 1.762 178.079 176.300 0.029 0.000 0.998 28 D CA 1.394 55.405 54.000 0.018 0.000 0.836 28 D CB -0.209 40.597 40.800 0.010 0.000 0.951 28 D HN 0.523 nan 8.370 nan 0.000 0.449 29 I N -1.306 119.276 120.570 0.019 0.000 2.830 29 I HA -0.060 4.110 4.170 0.001 0.000 0.263 29 I C 0.982 177.115 176.117 0.027 0.000 1.230 29 I CA 1.074 62.396 61.300 0.037 0.000 1.480 29 I CB -0.349 37.663 38.000 0.020 0.000 1.095 29 I HN -0.110 nan 8.210 nan 0.000 0.455 30 E N 1.607 121.794 120.200 -0.021 0.000 2.489 30 E HA 0.143 4.493 4.350 0.001 0.000 0.193 30 E C 0.012 176.618 176.600 0.010 0.000 1.057 30 E CA -0.045 56.294 56.400 -0.100 0.000 0.866 30 E CB 0.131 29.775 29.700 -0.093 0.000 0.916 30 E HN 0.591 nan 8.360 nan 0.000 0.500 31 R N 1.060 121.615 120.500 0.093 0.000 2.532 31 R HA 0.288 4.628 4.340 0.001 0.000 0.295 31 R C -0.658 175.677 176.300 0.059 0.000 0.968 31 R CA -0.680 55.462 56.100 0.071 0.000 0.916 31 R CB 1.066 31.390 30.300 0.040 0.000 1.124 31 R HN -0.153 nan 8.270 nan 0.000 0.463 32 D N 3.433 123.747 120.400 -0.143 0.000 2.456 32 D HA 0.272 4.913 4.640 0.001 0.000 0.287 32 D C -0.976 175.182 176.300 -0.236 0.000 1.186 32 D CA -0.296 53.540 54.000 -0.273 0.000 0.916 32 D CB 0.185 40.669 40.800 -0.527 0.000 1.029 32 D HN 0.477 nan 8.370 nan 0.000 0.498 33 I N 3.107 123.634 120.570 -0.070 0.000 2.583 33 I HA 0.240 4.411 4.170 0.001 0.000 0.276 33 I C -2.069 174.074 176.117 0.045 0.000 1.089 33 I CA -1.762 59.537 61.300 -0.001 0.000 1.103 33 I CB 1.676 39.699 38.000 0.038 0.000 1.209 33 I HN 0.011 nan 8.210 nan 0.000 0.484 34 P HA -0.138 nan 4.420 nan 0.000 0.263 34 P C -0.693 176.669 177.300 0.103 0.000 1.175 34 P CA 0.187 63.333 63.100 0.076 0.000 0.761 34 P CB 0.211 31.946 31.700 0.059 0.000 0.794 35 Y N 2.984 123.296 120.300 0.020 0.000 2.544 35 Y HA 0.185 4.736 4.550 0.001 0.000 0.330 35 Y C 0.096 176.013 175.900 0.027 0.000 1.136 35 Y CA 0.326 58.439 58.100 0.021 0.000 1.417 35 Y CB 0.180 38.649 38.460 0.014 0.000 1.229 35 Y HN 0.271 nan 8.280 nan 0.000 0.532 36 D N 8.595 128.619 120.400 -0.628 0.000 2.602 36 D HA 0.253 4.894 4.640 0.001 0.000 0.245 36 D C -2.286 173.630 176.300 -0.640 0.000 1.325 36 D CA -1.976 51.733 54.000 -0.486 0.000 0.952 36 D CB 2.000 42.692 40.800 -0.180 0.000 1.317 36 D HN 0.367 nan 8.370 nan 0.000 0.577 37 P HA 0.042 nan 4.420 nan 0.000 0.241 37 P C 0.211 177.421 177.300 -0.150 0.000 1.191 37 P CA 0.106 62.989 63.100 -0.361 0.000 0.771 37 P CB 0.562 32.196 31.700 -0.111 0.000 0.929 38 E N 2.133 122.262 120.200 -0.118 0.000 2.290 38 E HA 0.230 4.580 4.350 0.001 0.000 0.277 38 E C -2.215 174.368 176.600 -0.028 0.000 1.035 38 E CA -2.759 53.613 56.400 -0.046 0.000 0.873 38 E CB -0.126 29.560 29.700 -0.025 0.000 1.029 38 E HN 0.058 nan 8.360 nan 0.000 0.419 39 P HA -0.030 nan 4.420 nan 0.000 0.265 39 P C 0.450 177.771 177.300 0.035 0.000 1.187 39 P CA 0.317 63.424 63.100 0.011 0.000 0.766 39 P CB 0.485 32.195 31.700 0.018 0.000 0.820 40 I N 1.652 122.264 120.570 0.070 0.000 2.286 40 I HA -0.189 3.981 4.170 0.001 0.000 0.248 40 I C 1.819 177.959 176.117 0.039 0.000 1.115 40 I CA 1.598 62.947 61.300 0.083 0.000 1.392 40 I CB -0.874 37.219 38.000 0.156 0.000 1.065 40 I HN 0.697 nan 8.210 nan 0.000 0.418 41 G N 1.356 110.147 108.800 -0.016 0.000 2.153 41 G HA2 -0.307 3.654 3.960 0.001 0.000 0.252 41 G HA3 -0.307 3.654 3.960 0.001 0.000 0.252 41 G C 0.228 175.072 174.900 -0.093 0.000 0.994 41 G CA -0.157 44.912 45.100 -0.052 0.000 0.698 41 G HN 0.395 nan 8.290 nan 0.000 0.521 42 R N -0.610 119.809 120.500 -0.135 0.000 2.198 42 R HA 0.487 4.827 4.340 0.001 0.000 0.339 42 R C 0.271 176.481 176.300 -0.149 0.000 1.020 42 R CA -0.614 55.453 56.100 -0.055 0.000 0.864 42 R CB 0.436 30.738 30.300 0.004 0.000 1.105 42 R HN 0.309 nan 8.270 nan 0.000 0.463 43 Y N 0.545 120.904 120.300 0.099 0.000 2.462 43 Y HA 0.117 4.668 4.550 0.001 0.000 0.261 43 Y C 0.730 176.758 175.900 0.214 0.000 1.146 43 Y CA 0.011 58.190 58.100 0.132 0.000 1.283 43 Y CB 0.520 39.023 38.460 0.071 0.000 1.090 43 Y HN 0.447 nan 8.280 nan 0.000 0.526 44 N N 0.200 119.043 118.700 0.238 0.000 2.716 44 N HA 0.138 4.878 4.740 0.001 0.000 0.245 44 N C -1.858 173.695 175.510 0.072 0.000 1.495 44 N CA -0.045 53.106 53.050 0.168 0.000 0.759 44 N CB 0.345 38.870 38.487 0.063 0.000 1.261 44 N HN -0.223 nan 8.380 nan 0.000 0.515 45 V N 1.354 121.252 119.914 -0.027 0.000 2.455 45 V HA 0.681 4.802 4.120 0.001 0.000 0.273 45 V C 0.700 176.775 176.094 -0.032 0.000 1.045 45 V CA -0.431 61.753 62.300 -0.194 0.000 0.976 45 V CB 0.577 31.956 31.823 -0.741 0.000 0.993 45 V HN 0.585 nan 8.190 nan 0.000 0.475 46 A N 7.605 130.464 122.820 0.065 0.000 2.340 46 A HA 0.906 5.227 4.320 0.001 0.000 0.331 46 A C -2.711 174.827 177.584 -0.075 0.000 1.140 46 A CA -2.112 49.939 52.037 0.023 0.000 0.801 46 A CB 1.257 20.236 19.000 -0.035 0.000 1.234 46 A HN 0.638 nan 8.150 nan 0.000 0.469 47 P HA 0.276 nan 4.420 nan 0.000 0.268 47 P C 1.038 178.059 177.300 -0.466 0.000 1.208 47 P CA 1.948 64.442 63.100 -1.010 0.000 0.777 47 P CB 0.599 31.588 31.700 -1.186 0.000 0.875 48 G N 0.358 108.847 108.800 -0.519 0.000 2.179 48 G HA2 -0.213 3.748 3.960 0.001 0.000 0.260 48 G HA3 -0.213 3.748 3.960 0.001 0.000 0.260 48 G C 0.336 175.281 174.900 0.075 0.000 0.977 48 G CA 0.480 45.444 45.100 -0.226 0.000 0.641 48 G HN 0.859 nan 8.290 nan 0.000 0.533 49 T N -1.759 112.821 114.554 0.042 0.000 2.944 49 T HA 0.676 5.027 4.350 0.001 0.000 0.284 49 T C 0.151 174.993 174.700 0.238 0.000 1.010 49 T CA -0.513 61.685 62.100 0.164 0.000 1.025 49 T CB 1.914 70.859 68.868 0.128 0.000 1.079 49 T HN 0.315 nan 8.240 nan 0.000 0.516 50 K N 1.078 121.630 120.400 0.253 0.000 2.322 50 K HA 0.526 4.847 4.320 0.001 0.000 0.283 50 K C -0.925 175.809 176.600 0.224 0.000 1.042 50 K CA -0.569 55.877 56.287 0.266 0.000 0.958 50 K CB 0.970 33.599 32.500 0.214 0.000 0.984 50 K HN 0.377 nan 8.250 nan 0.000 0.473 51 V N 4.541 124.615 119.914 0.267 0.000 2.656 51 V HA 0.236 4.357 4.120 0.001 0.000 0.307 51 V C -0.117 175.991 176.094 0.022 0.000 1.051 51 V CA -1.056 61.355 62.300 0.185 0.000 0.893 51 V CB 1.714 33.733 31.823 0.327 0.000 0.999 51 V HN 0.643 nan 8.190 nan 0.000 0.426 52 L N 4.866 126.052 121.223 -0.062 0.000 2.562 52 L HA 0.201 4.541 4.340 0.001 0.000 0.271 52 L C -0.422 176.171 176.870 -0.462 0.000 1.167 52 L CA 0.353 55.084 54.840 -0.181 0.000 0.917 52 L CB 0.227 42.221 42.059 -0.108 0.000 1.187 52 L HN 0.452 nan 8.230 nan 0.000 0.482 53 L N 4.800 125.736 121.223 -0.479 0.000 2.362 53 L HA 0.530 4.870 4.340 0.001 0.000 0.275 53 L C -0.800 175.753 176.870 -0.528 0.000 0.998 53 L CA -0.395 54.015 54.840 -0.716 0.000 0.820 53 L CB 1.794 43.295 42.059 -0.931 0.000 1.270 53 L HN 0.381 nan 8.230 nan 0.000 0.415 54 L N 4.709 125.626 121.223 -0.511 0.000 2.312 54 L HA 0.822 5.162 4.340 0.001 0.000 0.281 54 L C -0.251 176.510 176.870 -0.182 0.000 1.070 54 L CA 0.614 55.312 54.840 -0.238 0.000 0.805 54 L CB 1.313 43.306 42.059 -0.111 0.000 1.174 54 L HN 0.874 nan 8.230 nan 0.000 0.434 55 S N 2.567 118.242 115.700 -0.041 0.000 2.656 55 S HA 0.551 5.021 4.470 0.001 0.000 0.273 55 S C -1.116 173.552 174.600 0.114 0.000 1.168 55 S CA -0.943 57.277 58.200 0.034 0.000 0.817 55 S CB 1.356 64.617 63.200 0.102 0.000 1.146 55 S HN 0.682 nan 8.310 nan 0.000 0.475 56 E N 0.611 120.873 120.200 0.103 0.000 2.145 56 E HA 0.603 4.953 4.350 0.001 0.000 0.270 56 E C -0.776 175.889 176.600 0.108 0.000 0.906 56 E CA -0.702 55.768 56.400 0.117 0.000 0.761 56 E CB 0.964 30.697 29.700 0.055 0.000 1.116 56 E HN 0.734 nan 8.360 nan 0.000 0.408 57 R N 3.047 123.639 120.500 0.153 0.000 2.680 57 R HA 0.331 4.671 4.340 0.001 0.000 0.269 57 R C -0.990 175.397 176.300 0.144 0.000 1.026 57 R CA -0.641 55.502 56.100 0.072 0.000 0.889 57 R CB 0.906 31.179 30.300 -0.045 0.000 1.241 57 R HN 0.365 nan 8.270 nan 0.000 0.463 58 D N 1.653 122.116 120.400 0.105 0.000 2.772 58 D HA -0.179 4.461 4.640 0.001 0.000 0.233 58 D C -0.598 175.871 176.300 0.282 0.000 1.143 58 D CA 1.774 55.868 54.000 0.157 0.000 0.700 58 D CB -0.672 40.216 40.800 0.147 0.000 1.076 58 D HN 0.940 nan 8.370 nan 0.000 0.430 59 E N -2.347 117.955 120.200 0.170 0.000 3.065 59 E HA -0.288 4.063 4.350 0.001 0.000 0.277 59 E C -0.089 176.483 176.600 -0.047 0.000 1.008 59 E CA 1.221 57.660 56.400 0.066 0.000 0.864 59 E CB -1.007 28.699 29.700 0.011 0.000 1.439 59 E HN 0.648 nan 8.360 nan 0.000 0.445 60 H N -1.226 117.903 119.070 0.099 0.000 2.895 60 H HA 0.485 5.041 4.556 0.000 0.000 0.373 60 H C -0.109 175.286 175.328 0.111 0.000 1.174 60 H CA -0.748 55.339 56.048 0.066 0.000 1.144 60 H CB 1.017 30.786 29.762 0.011 0.000 1.793 60 H HN -0.085 nan 8.280 nan 0.000 0.551 61 L N 2.890 124.198 121.223 0.141 0.000 2.331 61 L HA 0.263 4.603 4.340 0.001 0.000 0.278 61 L C 0.106 176.983 176.870 0.012 0.000 1.106 61 L CA -0.050 54.856 54.840 0.110 0.000 0.824 61 L CB 0.269 42.364 42.059 0.060 0.000 1.142 61 L HN 0.515 nan 8.230 nan 0.000 0.443 62 H N 3.356 122.473 119.070 0.078 0.000 2.679 62 H HA 0.459 5.015 4.556 0.000 0.000 0.367 62 H C -1.070 174.279 175.328 0.034 0.000 1.162 62 H CA -0.819 55.267 56.048 0.065 0.000 1.181 62 H CB 3.136 32.938 29.762 0.067 0.000 1.693 62 H HN 0.277 nan 8.280 nan 0.000 0.538 63 L N 3.271 124.575 121.223 0.134 0.000 2.342 63 L HA 0.303 4.644 4.340 0.001 0.000 0.276 63 L C -0.993 175.910 176.870 0.055 0.000 0.997 63 L CA -0.334 54.541 54.840 0.057 0.000 0.838 63 L CB 1.004 43.118 42.059 0.092 0.000 1.224 63 L HN 0.542 nan 8.230 nan 0.000 0.416 64 D N 6.231 126.629 120.400 -0.003 0.000 2.457 64 D HA 0.453 5.093 4.640 0.001 0.000 0.240 64 D C -2.748 173.551 176.300 -0.002 0.000 1.041 64 D CA -1.180 52.841 54.000 0.034 0.000 0.861 64 D CB 2.270 43.118 40.800 0.080 0.000 1.394 64 D HN 0.286 nan 8.370 nan 0.000 0.473 65 P HA 0.156 nan 4.420 nan 0.000 0.280 65 P C -0.592 176.796 177.300 0.146 0.000 1.300 65 P CA -0.257 62.892 63.100 0.082 0.000 0.785 65 P CB 0.866 32.624 31.700 0.098 0.000 0.874 66 V N 5.398 125.422 119.914 0.183 0.000 2.656 66 V HA 0.282 4.402 4.120 0.001 0.000 0.307 66 V C 0.102 176.503 176.094 0.512 0.000 1.051 66 V CA -0.990 61.515 62.300 0.341 0.000 0.893 66 V CB 1.740 33.732 31.823 0.281 0.000 0.999 66 V HN 0.397 nan 8.190 nan 0.000 0.426 67 F N 4.643 124.783 119.950 0.317 0.000 2.590 67 F HA 0.151 4.678 4.527 0.000 0.000 0.389 67 F C -0.152 175.769 175.800 0.201 0.000 1.049 67 F CA -0.438 57.707 58.000 0.242 0.000 1.199 67 F CB 0.241 39.342 39.000 0.169 0.000 1.058 67 F HN 0.698 nan 8.300 nan 0.000 0.556 68 W N 8.717 129.610 121.300 -0.678 0.000 2.497 68 W HA 0.537 5.197 4.660 0.001 0.000 0.354 68 W C -0.231 175.559 176.519 -1.215 0.000 1.111 68 W CA -0.394 56.273 57.345 -1.131 0.000 1.510 68 W CB 0.113 29.151 29.460 -0.703 0.000 1.466 68 W HN 0.898 nan 8.180 nan 0.000 0.409 69 G N 4.328 112.717 108.800 -0.685 0.000 2.352 69 G HA2 0.269 4.230 3.960 0.001 0.000 0.305 69 G HA3 0.269 4.230 3.960 0.001 0.000 0.305 69 G C -2.744 172.267 174.900 0.186 0.000 1.537 69 G CA -1.147 43.690 45.100 -0.438 0.000 0.959 69 G HN 0.478 nan 8.290 nan 0.000 0.668 70 Y N 0.515 120.908 120.300 0.155 0.000 2.330 70 Y HA 0.659 5.209 4.550 0.001 0.000 0.324 70 Y C -0.262 175.775 175.900 0.229 0.000 1.093 70 Y CA -0.101 58.153 58.100 0.257 0.000 1.103 70 Y CB 1.695 40.312 38.460 0.263 0.000 1.183 70 Y HN 1.273 nan 8.280 nan 0.000 0.433 71 A N 8.380 131.130 122.820 -0.117 0.000 2.287 71 A HA 0.749 5.070 4.320 0.001 0.000 0.317 71 A C -2.474 174.992 177.584 -0.197 0.000 1.220 71 A CA -1.494 50.503 52.037 -0.066 0.000 0.835 71 A CB 0.280 19.273 19.000 -0.011 0.000 1.180 71 A HN 0.552 nan 8.150 nan 0.000 0.500 72 P HA 0.292 nan 4.420 nan 0.000 0.282 72 P C 0.753 178.025 177.300 -0.046 0.000 1.286 72 P CA -0.031 63.044 63.100 -0.042 0.000 0.777 72 P CB 0.319 32.033 31.700 0.024 0.000 1.184 79 P HA 0.228 nan 4.420 nan 0.000 0.268 79 P C -0.513 176.808 177.300 0.034 0.000 1.208 79 P CA -0.231 62.912 63.100 0.072 0.000 0.777 79 P CB 0.326 32.111 31.700 0.141 0.000 0.875 80 L N 2.106 123.400 121.223 0.118 0.000 2.439 80 L HA 0.187 4.528 4.340 0.001 0.000 0.269 80 L C 1.574 178.462 176.870 0.029 0.000 1.179 80 L CA 0.014 54.929 54.840 0.125 0.000 0.828 80 L CB 0.193 42.431 42.059 0.298 0.000 1.106 80 L HN 0.471 nan 8.230 nan 0.000 0.467 81 I N -1.884 118.670 120.570 -0.027 0.000 4.471 81 I HA 0.299 4.470 4.170 0.001 0.000 0.326 81 I C 0.174 176.387 176.117 0.160 0.000 1.300 81 I CA -0.290 60.956 61.300 -0.090 0.000 1.237 81 I CB 0.509 38.243 38.000 -0.443 0.000 1.195 81 I HN 0.535 nan 8.210 nan 0.000 0.427 82 N N 1.289 120.042 118.700 0.089 0.000 2.312 82 N HA 0.775 5.515 4.740 0.001 0.000 0.296 82 N C -1.168 174.318 175.510 -0.040 0.000 1.193 82 N CA -0.604 52.487 53.050 0.067 0.000 0.773 82 N CB 2.259 40.792 38.487 0.078 0.000 1.435 82 N HN 0.265 nan 8.380 nan 0.000 0.484 83 A N 1.351 124.106 122.820 -0.109 0.000 2.357 83 A HA 0.466 4.787 4.320 0.001 0.000 0.295 83 A C -0.533 177.038 177.584 -0.023 0.000 1.121 83 A CA -0.674 51.242 52.037 -0.203 0.000 0.742 83 A CB 0.550 19.212 19.000 -0.563 0.000 1.181 83 A HN 0.640 nan 8.150 nan 0.000 0.454 84 R N 1.947 122.471 120.500 0.040 0.000 2.484 84 R HA 0.102 4.443 4.340 0.001 0.000 0.293 84 R C 1.179 177.493 176.300 0.023 0.000 1.023 84 R CA -0.140 55.983 56.100 0.038 0.000 1.037 84 R CB 0.962 31.290 30.300 0.048 0.000 0.951 84 R HN 0.589 nan 8.270 nan 0.000 0.418 85 V N 3.474 123.403 119.914 0.025 0.000 2.568 85 V HA -0.262 3.858 4.120 0.001 0.000 0.253 85 V C 1.290 177.332 176.094 -0.088 0.000 1.072 85 V CA 2.086 64.391 62.300 0.009 0.000 1.084 85 V CB -0.196 31.667 31.823 0.066 0.000 0.676 85 V HN 0.752 nan 8.190 nan 0.000 0.469 86 E N 0.210 120.382 120.200 -0.047 0.000 2.204 86 E HA -0.129 4.222 4.350 0.001 0.000 0.195 86 E C 1.952 178.503 176.600 -0.082 0.000 0.990 86 E CA 1.780 58.147 56.400 -0.054 0.000 0.821 86 E CB -0.132 29.555 29.700 -0.023 0.000 0.750 86 E HN 0.868 nan 8.360 nan 0.000 0.477 87 T N -4.128 110.381 114.554 -0.074 0.000 2.969 87 T HA 0.419 4.770 4.350 0.001 0.000 0.258 87 T C 1.843 176.497 174.700 -0.076 0.000 0.962 87 T CA 0.127 62.191 62.100 -0.060 0.000 0.903 87 T CB 0.205 69.077 68.868 0.008 0.000 1.177 87 T HN 0.096 nan 8.240 nan 0.000 0.511 88 A N 2.052 124.807 122.820 -0.108 0.000 1.908 88 A HA 0.324 4.644 4.320 0.001 0.000 0.218 88 A C 2.646 180.095 177.584 -0.225 0.000 1.181 88 A CA 1.864 53.888 52.037 -0.022 0.000 0.627 88 A CB -1.314 17.700 19.000 0.022 0.000 0.818 88 A HN 0.796 nan 8.150 nan 0.000 0.445 89 A N -0.800 121.563 122.820 -0.761 0.000 2.121 89 A HA 0.030 4.351 4.320 0.001 0.000 0.218 89 A C 2.065 179.450 177.584 -0.332 0.000 1.154 89 A CA 2.115 53.605 52.037 -0.911 0.000 0.679 89 A CB -0.754 17.428 19.000 -1.364 0.000 0.795 89 A HN 0.808 nan 8.150 nan 0.000 0.458 90 T N -3.880 110.544 114.554 -0.216 0.000 3.040 90 T HA 0.272 4.622 4.350 0.001 0.000 0.266 90 T C 0.723 175.390 174.700 -0.055 0.000 1.005 90 T CA 0.501 62.536 62.100 -0.108 0.000 0.906 90 T CB -0.309 68.499 68.868 -0.100 0.000 1.082 90 T HN 0.239 nan 8.240 nan 0.000 0.531 91 S N 2.186 117.867 115.700 -0.031 0.000 2.549 91 S HA 0.237 4.708 4.470 0.001 0.000 0.286 91 S C 0.782 175.356 174.600 -0.044 0.000 1.314 91 S CA -0.725 57.460 58.200 -0.025 0.000 1.062 91 S CB 0.188 63.412 63.200 0.040 0.000 0.865 91 S HN 0.308 nan 8.310 nan 0.000 0.498 95 K N 2.033 122.558 120.400 0.208 0.000 2.074 95 K HA -0.133 4.188 4.320 0.001 0.000 0.209 95 K C -1.173 175.538 176.600 0.186 0.000 1.048 95 K CA 2.369 58.753 56.287 0.162 0.000 0.926 95 K CB -0.895 31.644 32.500 0.065 0.000 0.713 95 K HN 0.145 nan 8.250 nan 0.000 0.444 96 P HA -0.107 nan 4.420 nan 0.000 0.219 96 P C 1.107 178.522 177.300 0.193 0.000 1.150 96 P CA 1.091 64.309 63.100 0.197 0.000 0.814 96 P CB 0.035 31.850 31.700 0.191 0.000 0.787 97 L N -2.176 119.160 121.223 0.188 0.000 2.156 97 L HA -0.069 4.272 4.340 0.001 0.000 0.208 97 L C 2.488 179.420 176.870 0.103 0.000 1.095 97 L CA 1.076 55.998 54.840 0.136 0.000 0.770 97 L CB -0.989 41.135 42.059 0.107 0.000 0.914 97 L HN 0.158 nan 8.230 nan 0.000 0.439 98 W N 1.737 123.024 121.300 -0.022 0.000 2.374 98 W HA -0.193 4.467 4.660 0.001 0.000 0.288 98 W C 2.168 178.557 176.519 -0.218 0.000 1.218 98 W CA 1.617 58.910 57.345 -0.087 0.000 1.245 98 W CB 0.016 29.468 29.460 -0.014 0.000 1.126 98 W HN 0.325 nan 8.180 nan 0.000 0.545 99 Q N -1.849 117.914 119.800 -0.061 0.000 2.096 99 Q HA -0.153 4.188 4.340 0.001 0.000 0.197 99 Q C 1.716 177.376 176.000 -0.566 0.000 0.964 99 Q CA 1.224 56.800 55.803 -0.379 0.000 0.838 99 Q CB -0.208 28.207 28.738 -0.538 0.000 0.906 99 Q HN 0.322 nan 8.270 nan 0.000 0.444 100 H N -2.555 116.462 119.070 -0.089 0.000 3.046 100 H HA 0.264 4.821 4.556 0.000 0.000 0.262 100 H C 0.847 176.095 175.328 -0.134 0.000 1.044 100 H CA 0.727 56.711 56.048 -0.106 0.000 1.209 100 H CB 1.073 30.794 29.762 -0.068 0.000 1.507 100 H HN 0.210 nan 8.280 nan 0.000 0.507 101 G N 1.131 109.906 108.800 -0.042 0.000 4.144 101 G HA2 0.140 4.100 3.960 0.001 0.000 0.297 101 G HA3 0.140 4.100 3.960 0.001 0.000 0.297 101 G C 0.199 175.144 174.900 0.075 0.000 1.090 101 G CA -0.438 44.655 45.100 -0.012 0.000 0.870 101 G HN 0.004 nan 8.290 nan 0.000 0.532 102 R N 0.366 120.762 120.500 -0.173 0.000 2.543 102 R HA 0.592 4.932 4.340 0.001 0.000 0.277 102 R C 0.010 176.276 176.300 -0.057 0.000 1.074 102 R CA 0.435 56.323 56.100 -0.353 0.000 1.076 102 R CB 1.140 30.737 30.300 -1.172 0.000 0.993 102 R HN 0.297 nan 8.270 nan 0.000 0.459 103 A N 2.992 125.877 122.820 0.108 0.000 2.568 103 A HA 0.659 4.980 4.320 0.001 0.000 0.291 103 A C -1.450 176.188 177.584 0.091 0.000 1.159 103 A CA -0.734 51.309 52.037 0.012 0.000 0.679 103 A CB 1.511 20.321 19.000 -0.317 0.000 1.285 103 A HN 0.446 nan 8.150 nan 0.000 0.428 104 I N 0.086 120.583 120.570 -0.121 0.000 2.545 104 I HA 0.378 4.549 4.170 0.001 0.000 0.292 104 I C -0.854 175.016 176.117 -0.411 0.000 1.040 104 I CA -0.360 60.836 61.300 -0.173 0.000 1.068 104 I CB 1.265 39.241 38.000 -0.040 0.000 1.251 104 I HN 0.685 nan 8.210 nan 0.000 0.424 105 C N 8.509 127.516 119.300 -0.489 0.000 2.239 105 C HA 0.577 5.037 4.460 0.001 0.000 0.323 105 C C 0.167 174.837 174.990 -0.533 0.000 1.205 105 C CA -0.679 57.917 59.018 -0.704 0.000 1.584 105 C CB -1.197 26.057 27.740 -0.811 0.000 2.201 105 C HN 0.487 nan 8.230 nan 0.000 0.475 106 F N 4.542 124.289 119.950 -0.339 0.000 2.382 106 F HA 0.811 5.338 4.527 0.000 0.000 0.331 106 F C 0.133 175.601 175.800 -0.554 0.000 1.121 106 F CA -1.098 56.680 58.000 -0.370 0.000 1.183 106 F CB 0.132 39.009 39.000 -0.206 0.000 1.207 106 F HN 0.765 nan 8.300 nan 0.000 0.555 107 A N 1.524 124.254 122.820 -0.148 0.000 2.586 107 A HA 0.445 4.766 4.320 0.001 0.000 0.290 107 A C -0.118 177.552 177.584 0.143 0.000 1.086 107 A CA -0.648 51.365 52.037 -0.041 0.000 0.665 107 A CB 0.675 19.599 19.000 -0.127 0.000 1.279 107 A HN 0.662 nan 8.150 nan 0.000 0.423 108 D N -0.116 120.446 120.400 0.270 0.000 2.249 108 D HA 0.358 4.999 4.640 0.001 0.000 0.205 108 D C 0.934 177.335 176.300 0.169 0.000 0.962 108 D CA 2.038 56.203 54.000 0.275 0.000 0.860 108 D CB 0.566 41.574 40.800 0.346 0.000 0.955 108 D HN 1.133 nan 8.370 nan 0.000 0.505 109 G N -0.191 108.667 108.800 0.096 0.000 2.315 109 G HA2 0.351 4.311 3.960 0.001 0.000 0.294 109 G HA3 0.351 4.311 3.960 0.001 0.000 0.294 109 G C -2.132 172.700 174.900 -0.115 0.000 1.300 109 G CA -0.551 44.351 45.100 -0.330 0.000 0.843 109 G HN 0.131 nan 8.290 nan 0.000 0.527 110 W N -0.815 120.163 121.300 -0.536 0.000 2.902 110 W HA 0.867 5.527 4.660 0.001 0.000 0.346 110 W C -1.776 174.541 176.519 -0.336 0.000 1.139 110 W CA -2.010 55.194 57.345 -0.236 0.000 1.139 110 W CB 1.031 30.417 29.460 -0.124 0.000 1.439 110 W HN 0.367 nan 8.180 nan 0.000 0.558 111 F N 2.220 122.330 119.950 0.266 0.000 2.422 111 F HA 0.532 5.059 4.527 0.001 0.000 0.333 111 F C 0.186 175.966 175.800 -0.035 0.000 1.095 111 F CA -0.692 57.278 58.000 -0.050 0.000 1.038 111 F CB 1.847 40.735 39.000 -0.187 0.000 1.156 111 F HN 0.389 nan 8.300 nan 0.000 0.483 112 E N 1.703 121.864 120.200 -0.065 0.000 2.383 112 E HA 0.352 4.702 4.350 0.001 0.000 0.275 112 E C -2.011 174.563 176.600 -0.043 0.000 0.918 112 E CA -0.672 55.765 56.400 0.062 0.000 0.764 112 E CB 1.402 31.167 29.700 0.108 0.000 1.252 112 E HN 0.482 nan 8.360 nan 0.000 0.449 113 W N 4.137 125.538 121.300 0.169 0.000 2.376 113 W HA 0.379 5.039 4.660 0.001 0.000 0.312 113 W C 0.542 177.197 176.519 0.227 0.000 1.060 113 W CA -0.734 56.735 57.345 0.208 0.000 1.221 113 W CB 1.524 31.071 29.460 0.145 0.000 1.281 113 W HN 0.508 nan 8.180 nan 0.000 0.456 122 P HA 0.366 nan 4.420 nan 0.000 0.278 122 P C -1.034 176.091 177.300 -0.291 0.000 1.238 122 P CA -0.022 62.813 63.100 -0.442 0.000 0.794 122 P CB 0.563 31.849 31.700 -0.691 0.000 0.955 123 F N 1.246 121.072 119.950 -0.206 0.000 2.561 123 F HA 0.498 5.025 4.527 0.001 0.000 0.321 123 F C -0.015 175.731 175.800 -0.090 0.000 1.065 123 F CA -0.867 57.080 58.000 -0.090 0.000 0.934 123 F CB 1.663 40.578 39.000 -0.141 0.000 1.215 123 F HN 0.162 nan 8.300 nan 0.000 0.471 124 F N 3.676 123.544 119.950 -0.136 0.000 2.458 124 F HA 0.748 5.275 4.527 0.001 0.000 0.336 124 F C -1.113 174.459 175.800 -0.379 0.000 1.114 124 F CA -1.207 56.554 58.000 -0.397 0.000 0.987 124 F CB 0.798 39.566 39.000 -0.387 0.000 1.130 124 F HN 0.220 nan 8.300 nan 0.000 0.458 125 I N 7.524 127.346 120.570 -1.247 0.000 2.465 125 I HA 0.437 4.608 4.170 0.001 0.000 0.291 125 I C -1.304 174.033 176.117 -1.300 0.000 1.014 125 I CA -0.757 59.770 61.300 -1.289 0.000 1.093 125 I CB 1.645 38.474 38.000 -1.952 0.000 1.267 125 I HN 0.600 nan 8.210 nan 0.000 0.431 126 Y N 2.349 122.185 120.300 -0.775 0.000 2.638 126 Y HA 0.650 5.200 4.550 0.001 0.000 0.335 126 Y C -0.762 175.166 175.900 0.046 0.000 1.155 126 Y CA -1.645 56.194 58.100 -0.435 0.000 1.046 126 Y CB 0.819 39.041 38.460 -0.397 0.000 1.303 126 Y HN 0.294 nan 8.280 nan 0.000 0.460 127 R N 0.780 121.461 120.500 0.303 0.000 2.537 127 R HA 0.425 4.766 4.340 0.001 0.000 0.280 127 R C 0.953 177.375 176.300 0.203 0.000 1.058 127 R CA 0.467 56.739 56.100 0.288 0.000 1.057 127 R CB 1.079 31.499 30.300 0.200 0.000 0.973 127 R HN 0.987 nan 8.270 nan 0.000 0.438 128 A N 2.965 125.833 122.820 0.079 0.000 1.978 128 A HA -0.209 4.112 4.320 0.001 0.000 0.220 128 A C 1.331 178.969 177.584 0.089 0.000 1.170 128 A CA 1.897 53.972 52.037 0.063 0.000 0.636 128 A CB -0.322 18.665 19.000 -0.021 0.000 0.810 128 A HN 0.873 nan 8.150 nan 0.000 0.448 129 D N -2.045 118.395 120.400 0.066 0.000 2.349 129 D HA 0.251 4.892 4.640 0.001 0.000 0.224 129 D C 1.206 177.547 176.300 0.068 0.000 1.029 129 D CA 0.895 54.927 54.000 0.053 0.000 0.879 129 D CB -0.757 40.060 40.800 0.029 0.000 0.906 129 D HN 0.755 nan 8.370 nan 0.000 0.528 130 G N -0.386 108.481 108.800 0.111 0.000 2.189 130 G HA2 -0.317 3.644 3.960 0.001 0.000 0.267 130 G HA3 -0.317 3.644 3.960 0.001 0.000 0.267 130 G C 0.271 175.205 174.900 0.056 0.000 0.975 130 G CA 0.248 45.405 45.100 0.095 0.000 0.644 130 G HN 0.410 nan 8.290 nan 0.000 0.537 131 Q N 0.556 120.387 119.800 0.051 0.000 2.368 131 Q HA 0.384 4.724 4.340 0.001 0.000 0.237 131 Q C -2.101 173.887 176.000 -0.020 0.000 0.987 131 Q CA -1.376 54.437 55.803 0.018 0.000 0.896 131 Q CB 0.348 29.112 28.738 0.043 0.000 1.241 131 Q HN 0.256 nan 8.270 nan 0.000 0.485 132 P HA 0.112 nan 4.420 nan 0.000 0.272 132 P C -0.418 176.619 177.300 -0.438 0.000 1.230 132 P CA -0.067 62.903 63.100 -0.217 0.000 0.788 132 P CB 0.288 31.821 31.700 -0.277 0.000 0.949 133 I N -1.573 118.800 120.570 -0.328 0.000 2.385 133 I HA 0.515 4.685 4.170 0.001 0.000 0.294 133 I C -0.510 175.294 176.117 -0.522 0.000 0.988 133 I CA -0.519 60.597 61.300 -0.306 0.000 1.265 133 I CB 0.446 38.419 38.000 -0.045 0.000 1.388 133 I HN 0.043 nan 8.210 nan 0.000 0.480 137 A N 1.486 124.302 122.820 -0.008 0.000 2.469 137 A HA 0.956 5.277 4.320 0.001 0.000 0.299 137 A C -0.503 177.227 177.584 0.244 0.000 1.098 137 A CA -0.166 51.922 52.037 0.086 0.000 0.737 137 A CB 0.989 19.944 19.000 -0.075 0.000 1.312 137 A HN 2.154 nan 8.150 nan 0.000 0.414 138 I N -1.486 119.210 120.570 0.210 0.000 2.730 138 I HA 0.987 5.158 4.170 0.001 0.000 0.298 138 I C -0.008 176.263 176.117 0.256 0.000 1.089 138 I CA -0.745 60.668 61.300 0.189 0.000 1.041 138 I CB 2.306 40.382 38.000 0.126 0.000 1.235 138 I HN 1.025 nan 8.210 nan 0.000 0.423 139 G N 1.741 110.750 108.800 0.348 0.000 2.554 139 G HA2 0.385 4.345 3.960 0.001 0.000 0.306 139 G HA3 0.385 4.345 3.960 0.001 0.000 0.306 139 G C -1.741 173.301 174.900 0.236 0.000 1.320 139 G CA -0.572 44.800 45.100 0.452 0.000 0.800 139 G HN 0.696 nan 8.290 nan 0.000 0.481 140 S N 0.545 116.397 115.700 0.253 0.000 2.399 140 S HA 0.524 4.994 4.470 0.001 0.000 0.301 140 S C 0.776 175.105 174.600 -0.453 0.000 1.093 140 S CA 0.131 58.346 58.200 0.026 0.000 1.077 140 S CB -0.689 62.669 63.200 0.262 0.000 0.980 140 S HN 1.094 nan 8.310 nan 0.000 0.494 141 T N 4.085 118.268 114.554 -0.618 0.000 2.918 141 T HA 0.433 4.783 4.350 0.001 0.000 0.302 141 T C -2.446 172.089 174.700 -0.276 0.000 1.045 141 T CA -1.411 60.299 62.100 -0.649 0.000 1.114 141 T CB 0.333 68.921 68.868 -0.467 0.000 0.965 141 T HN 0.515 nan 8.240 nan 0.000 0.540 142 P HA 0.223 nan 4.420 nan 0.000 0.276 142 P C -0.045 177.180 177.300 -0.125 0.000 1.235 142 P CA -0.554 62.436 63.100 -0.184 0.000 0.772 142 P CB 0.453 32.106 31.700 -0.079 0.000 0.871 143 F N 1.635 121.605 119.950 0.034 0.000 2.325 143 F HA -0.108 4.419 4.527 0.000 0.000 0.299 143 F C 2.280 178.114 175.800 0.056 0.000 1.090 143 F CA 1.080 59.117 58.000 0.062 0.000 1.392 143 F CB -0.599 38.426 39.000 0.041 0.000 1.053 143 F HN 0.385 nan 8.300 nan 0.000 0.521 144 E N 1.759 122.075 120.200 0.193 0.000 2.478 144 E HA -0.198 4.152 4.350 0.001 0.000 0.198 144 E C 1.719 178.377 176.600 0.097 0.000 1.046 144 E CA 0.570 57.044 56.400 0.123 0.000 0.870 144 E CB -0.661 29.075 29.700 0.061 0.000 0.818 144 E HN 0.571 nan 8.360 nan 0.000 0.527 145 R N 0.953 121.510 120.500 0.094 0.000 2.276 145 R HA 0.064 4.405 4.340 0.001 0.000 0.203 145 R C 1.175 177.524 176.300 0.081 0.000 1.017 145 R CA 0.731 56.871 56.100 0.067 0.000 1.010 145 R CB -0.548 29.779 30.300 0.045 0.000 0.900 145 R HN 0.089 nan 8.270 nan 0.000 0.469 146 G N 1.815 110.688 108.800 0.121 0.000 2.314 146 G HA2 -0.266 3.694 3.960 0.001 0.000 0.292 146 G HA3 -0.266 3.694 3.960 0.001 0.000 0.292 146 G C -0.617 174.341 174.900 0.097 0.000 1.059 146 G CA 0.366 45.540 45.100 0.122 0.000 0.982 146 G HN 0.593 nan 8.290 nan 0.000 0.505 147 D N -0.356 120.116 120.400 0.120 0.000 2.443 147 D HA 0.122 4.763 4.640 0.001 0.000 0.239 147 D C 1.234 177.528 176.300 -0.011 0.000 1.136 147 D CA -0.098 53.939 54.000 0.062 0.000 0.879 147 D CB 0.607 41.465 40.800 0.098 0.000 1.195 147 D HN 0.305 nan 8.370 nan 0.000 0.443 148 E N 1.904 122.018 120.200 -0.143 0.000 2.442 148 E HA 0.027 4.377 4.350 0.001 0.000 0.195 148 E C 0.613 176.754 176.600 -0.766 0.000 1.030 148 E CA 0.224 56.400 56.400 -0.373 0.000 0.869 148 E CB 0.745 30.288 29.700 -0.263 0.000 0.857 148 E HN 0.519 nan 8.360 nan 0.000 0.505 149 A N 0.378 122.944 122.820 -0.422 0.000 2.010 149 A HA 0.136 4.456 4.320 0.001 0.000 0.193 149 A C 0.499 178.074 177.584 -0.016 0.000 1.659 149 A CA -0.215 51.629 52.037 -0.321 0.000 1.175 149 A CB 0.479 19.349 19.000 -0.217 0.000 1.301 149 A HN -0.028 nan 8.150 nan 0.000 0.448 150 E N 0.682 120.896 120.200 0.023 0.000 2.167 150 E HA 0.471 4.822 4.350 0.001 0.000 0.247 150 E C 0.511 177.368 176.600 0.427 0.000 0.961 150 E CA -0.177 56.281 56.400 0.096 0.000 0.797 150 E CB 1.047 30.757 29.700 0.018 0.000 1.182 150 E HN 0.470 nan 8.360 nan 0.000 0.437 151 G N 2.112 111.293 108.800 0.635 0.000 3.410 151 G HA2 0.480 4.440 3.960 0.001 0.000 0.189 151 G HA3 0.480 4.440 3.960 0.001 0.000 0.189 151 G C -0.486 174.825 174.900 0.685 0.000 1.404 151 G CA -0.380 45.118 45.100 0.663 0.000 0.898 151 G HN 0.378 nan 8.290 nan 0.000 0.650 152 F N -1.083 119.102 119.950 0.392 0.000 2.611 152 F HA 0.862 5.389 4.527 0.001 0.000 0.324 152 F C -1.381 174.564 175.800 0.240 0.000 1.061 152 F CA -1.496 56.661 58.000 0.262 0.000 0.954 152 F CB 1.498 40.532 39.000 0.057 0.000 1.301 152 F HN 0.233 nan 8.300 nan 0.000 0.482 153 L N 3.013 124.355 121.223 0.198 0.000 2.354 153 L HA 0.491 4.831 4.340 0.001 0.000 0.269 153 L C -0.629 176.353 176.870 0.187 0.000 1.005 153 L CA -0.829 54.074 54.840 0.104 0.000 0.819 153 L CB 1.756 43.776 42.059 -0.066 0.000 1.311 153 L HN 0.507 nan 8.230 nan 0.000 0.423 154 I N 2.458 123.121 120.570 0.156 0.000 2.371 154 I HA 0.191 4.361 4.170 0.001 0.000 0.290 154 I C 0.113 176.227 176.117 -0.005 0.000 1.028 154 I CA -0.373 60.946 61.300 0.031 0.000 1.345 154 I CB 1.530 39.501 38.000 -0.049 0.000 1.407 154 I HN 0.225 nan 8.210 nan 0.000 0.501 155 V N 6.607 126.497 119.914 -0.041 0.000 2.572 155 V HA 0.195 4.316 4.120 0.001 0.000 0.291 155 V C 0.788 176.832 176.094 -0.084 0.000 1.039 155 V CA -0.226 62.065 62.300 -0.015 0.000 1.055 155 V CB 1.003 32.856 31.823 0.050 0.000 0.969 155 V HN 0.940 nan 8.190 nan 0.000 0.482 156 T N 2.249 116.774 114.554 -0.049 0.000 2.932 156 T HA 0.905 5.255 4.350 0.001 0.000 0.289 156 T C -0.359 174.310 174.700 -0.051 0.000 1.039 156 T CA -0.338 61.712 62.100 -0.083 0.000 1.024 156 T CB 2.175 71.013 68.868 -0.050 0.000 1.090 156 T HN 1.037 nan 8.240 nan 0.000 0.496 157 A N 0.749 123.528 122.820 -0.069 0.000 2.485 157 A HA 0.937 5.258 4.320 0.001 0.000 0.292 157 A C 0.091 177.665 177.584 -0.018 0.000 1.147 157 A CA -0.838 51.178 52.037 -0.034 0.000 0.750 157 A CB 0.881 19.858 19.000 -0.038 0.000 1.331 157 A HN 1.534 nan 8.150 nan 0.000 0.419 158 A N 0.265 123.084 122.820 -0.002 0.000 2.462 158 A HA 0.556 4.877 4.320 0.001 0.000 0.243 158 A C 0.852 178.443 177.584 0.011 0.000 1.076 158 A CA 0.342 52.383 52.037 0.007 0.000 0.773 158 A CB -0.452 18.550 19.000 0.004 0.000 1.010 158 A HN 2.357 nan 8.150 nan 0.000 0.493 159 A N 2.802 125.633 122.820 0.020 0.000 2.565 159 A HA 0.440 4.760 4.320 0.001 0.000 0.237 159 A C 0.191 177.785 177.584 0.017 0.000 1.053 159 A CA 0.464 52.513 52.037 0.020 0.000 0.755 159 A CB -0.159 18.846 19.000 0.008 0.000 0.980 159 A HN 0.941 nan 8.150 nan 0.000 0.506 160 D N 1.510 121.930 120.400 0.033 0.000 2.419 160 D HA 0.485 5.126 4.640 0.001 0.000 0.234 160 D C 0.228 176.561 176.300 0.054 0.000 1.014 160 D CA -0.431 53.594 54.000 0.042 0.000 0.919 160 D CB 0.545 41.376 40.800 0.052 0.000 1.366 160 D HN 0.711 nan 8.370 nan 0.000 0.490 161 Q N 0.053 119.886 119.800 0.055 0.000 1.795 161 Q HA -0.275 4.065 4.340 0.001 0.000 0.404 161 Q C 1.553 177.609 176.000 0.094 0.000 0.847 161 Q CA 1.704 57.555 55.803 0.080 0.000 0.799 161 Q CB -1.706 27.096 28.738 0.107 0.000 3.822 161 Q HN 0.757 nan 8.270 nan 0.000 0.742 162 G N 0.236 109.152 108.800 0.193 0.000 2.479 162 G HA2 -0.123 3.838 3.960 0.001 0.000 0.220 162 G HA3 -0.123 3.838 3.960 0.001 0.000 0.220 162 G C 1.219 176.134 174.900 0.027 0.000 1.115 162 G CA 1.200 46.459 45.100 0.265 0.000 0.757 162 G HN 0.307 nan 8.290 nan 0.000 0.560 163 L N 1.026 122.146 121.223 -0.171 0.000 2.265 163 L HA -0.094 4.247 4.340 0.001 0.000 0.215 163 L C 3.026 179.764 176.870 -0.220 0.000 1.117 163 L CA 0.836 55.427 54.840 -0.415 0.000 0.782 163 L CB -0.428 41.461 42.059 -0.284 0.000 0.914 163 L HN 0.285 nan 8.230 nan 0.000 0.441 164 V N -3.538 116.319 119.914 -0.095 0.000 2.594 164 V HA -0.227 3.893 4.120 0.001 0.000 0.253 164 V C 1.619 177.670 176.094 -0.072 0.000 1.069 164 V CA 1.866 64.130 62.300 -0.060 0.000 1.082 164 V CB -0.565 31.244 31.823 -0.024 0.000 0.680 164 V HN 0.362 nan 8.190 nan 0.000 0.469 165 D N 0.026 120.373 120.400 -0.088 0.000 2.355 165 D HA 0.183 4.824 4.640 0.001 0.000 0.218 165 D C 1.918 178.130 176.300 -0.146 0.000 1.004 165 D CA 0.980 54.934 54.000 -0.077 0.000 0.880 165 D CB 0.360 41.143 40.800 -0.028 0.000 0.911 165 D HN 0.552 nan 8.370 nan 0.000 0.528 166 I N -1.160 119.264 120.570 -0.244 0.000 2.512 166 I HA 0.005 4.176 4.170 0.001 0.000 0.247 166 I C 1.040 177.145 176.117 -0.020 0.000 1.094 166 I CA 0.511 61.632 61.300 -0.298 0.000 1.427 166 I CB 0.367 38.017 38.000 -0.583 0.000 1.149 166 I HN 0.019 nan 8.210 nan 0.000 0.438 167 H N 0.765 119.765 119.070 -0.116 0.000 3.024 167 H HA 0.043 4.599 4.556 0.001 0.000 0.324 167 H C -0.767 174.547 175.328 -0.023 0.000 1.347 167 H CA -0.287 55.748 56.048 -0.021 0.000 1.182 167 H CB 1.844 31.630 29.762 0.039 0.000 1.889 167 H HN 0.147 nan 8.280 nan 0.000 0.528 168 D N 1.217 121.401 120.400 -0.360 0.000 2.317 168 D HA -0.013 4.628 4.640 0.001 0.000 0.211 168 D C 0.199 176.515 176.300 0.027 0.000 0.966 168 D CA 0.390 54.301 54.000 -0.148 0.000 0.876 168 D CB 0.880 41.562 40.800 -0.197 0.000 0.927 168 D HN 0.143 nan 8.370 nan 0.000 0.519 169 R N 0.336 121.004 120.500 0.279 0.000 2.892 169 R HA 0.682 5.022 4.340 0.001 0.000 0.265 169 R C 0.213 176.603 176.300 0.149 0.000 1.025 169 R CA -0.683 55.545 56.100 0.213 0.000 0.982 169 R CB 1.866 32.304 30.300 0.229 0.000 1.185 169 R HN 0.210 nan 8.270 nan 0.000 0.484 170 R N -0.865 119.614 120.500 -0.034 0.000 2.734 170 R HA 0.573 4.913 4.340 0.001 0.000 0.271 170 R C -2.953 173.074 176.300 -0.456 0.000 1.021 170 R CA -1.984 53.963 56.100 -0.256 0.000 0.893 170 R CB 1.088 31.298 30.300 -0.149 0.000 1.244 170 R HN 0.234 nan 8.270 nan 0.000 0.464 171 P HA 0.050 nan 4.420 nan 0.000 0.274 171 P C -0.831 176.184 177.300 -0.475 0.000 1.231 171 P CA -0.649 62.047 63.100 -0.673 0.000 0.790 171 P CB 0.471 31.624 31.700 -0.912 0.000 0.951 172 L N 4.090 125.124 121.223 -0.317 0.000 2.433 172 L HA 0.210 4.550 4.340 0.001 0.000 0.275 172 L C -0.906 175.796 176.870 -0.280 0.000 1.128 172 L CA 0.147 54.838 54.840 -0.248 0.000 0.875 172 L CB -0.224 41.701 42.059 -0.223 0.000 1.171 172 L HN 0.033 nan 8.230 nan 0.000 0.463 173 V N 6.856 126.667 119.914 -0.171 0.000 2.459 173 V HA 0.468 4.588 4.120 0.001 0.000 0.295 173 V C 0.182 176.247 176.094 -0.049 0.000 1.029 173 V CA -0.634 61.613 62.300 -0.089 0.000 0.874 173 V CB 1.623 33.513 31.823 0.112 0.000 0.985 173 V HN 0.651 nan 8.190 nan 0.000 0.438 174 L N 3.412 124.605 121.223 -0.050 0.000 2.330 174 L HA 0.583 4.924 4.340 0.001 0.000 0.271 174 L C 0.695 177.619 176.870 0.090 0.000 1.013 174 L CA -0.484 54.332 54.840 -0.041 0.000 0.816 174 L CB 2.311 44.272 42.059 -0.163 0.000 1.287 174 L HN 0.803 nan 8.230 nan 0.000 0.435 175 S N 1.028 116.761 115.700 0.054 0.000 2.584 175 S HA 0.183 4.653 4.470 0.001 0.000 0.270 175 S C -1.947 172.700 174.600 0.079 0.000 1.346 175 S CA -0.915 57.339 58.200 0.090 0.000 1.018 175 S CB 0.721 63.942 63.200 0.036 0.000 0.899 175 S HN 0.430 nan 8.310 nan 0.000 0.542 176 P HA -0.148 nan 4.420 nan 0.000 0.216 176 P C 1.488 178.722 177.300 -0.110 0.000 1.153 176 P CA 1.533 64.573 63.100 -0.101 0.000 0.858 176 P CB -0.006 31.681 31.700 -0.021 0.000 0.789 177 E N -0.201 119.974 120.200 -0.041 0.000 2.038 177 E HA -0.212 4.138 4.350 0.001 0.000 0.195 177 E C 1.953 178.540 176.600 -0.022 0.000 1.000 177 E CA 1.447 57.828 56.400 -0.031 0.000 0.803 177 E CB -0.623 29.070 29.700 -0.011 0.000 0.750 177 E HN 0.074 nan 8.360 nan 0.000 0.448 178 A N 1.067 123.882 122.820 -0.010 0.000 1.930 178 A HA -0.056 4.264 4.320 0.001 0.000 0.217 178 A C 2.392 179.987 177.584 0.019 0.000 1.175 178 A CA 1.714 53.757 52.037 0.010 0.000 0.627 178 A CB -0.754 18.245 19.000 -0.001 0.000 0.815 178 A HN 0.439 nan 8.150 nan 0.000 0.443 179 A N -0.417 122.377 122.820 -0.043 0.000 1.902 179 A HA -0.168 4.152 4.320 0.001 0.000 0.217 179 A C 2.233 179.815 177.584 -0.002 0.000 1.181 179 A CA 1.567 53.567 52.037 -0.062 0.000 0.623 179 A CB -0.447 18.421 19.000 -0.219 0.000 0.818 179 A HN 0.362 nan 8.150 nan 0.000 0.443 180 R N -0.151 120.313 120.500 -0.061 0.000 2.073 180 R HA -0.081 4.259 4.340 0.001 0.000 0.234 180 R C 1.984 178.289 176.300 0.008 0.000 1.134 180 R CA 1.385 57.461 56.100 -0.040 0.000 0.952 180 R CB -0.717 29.545 30.300 -0.064 0.000 0.850 180 R HN 0.587 nan 8.270 nan 0.000 0.433 181 E N -0.220 119.997 120.200 0.028 0.000 2.077 181 E HA -0.169 4.182 4.350 0.001 0.000 0.193 181 E C 1.060 177.698 176.600 0.063 0.000 0.989 181 E CA 0.229 56.651 56.400 0.037 0.000 0.800 181 E CB -0.419 29.308 29.700 0.045 0.000 0.746 181 E HN 0.336 nan 8.360 nan 0.000 0.452 185 Q N 1.003 120.765 119.800 -0.064 0.000 2.291 185 Q HA -0.128 4.213 4.340 0.001 0.000 0.205 185 Q C 0.377 176.345 176.000 -0.052 0.000 0.970 185 Q CA 1.243 57.012 55.803 -0.057 0.000 0.876 185 Q CB 0.271 28.995 28.738 -0.022 0.000 0.935 185 Q HN 0.520 nan 8.270 nan 0.000 0.455 186 E N -0.022 120.150 120.200 -0.047 0.000 2.502 186 E HA 0.005 4.355 4.350 0.001 0.000 0.194 186 E C -0.039 176.531 176.600 -0.049 0.000 1.062 186 E CA 0.031 56.409 56.400 -0.037 0.000 0.867 186 E CB 0.428 30.112 29.700 -0.025 0.000 0.888 186 E HN 0.168 nan 8.360 nan 0.000 0.510 187 I N 1.969 122.491 120.570 -0.081 0.000 2.336 187 I HA 0.063 4.233 4.170 0.001 0.000 0.292 187 I C 0.801 176.840 176.117 -0.130 0.000 0.991 187 I CA -0.362 60.880 61.300 -0.095 0.000 1.227 187 I CB 1.216 39.149 38.000 -0.113 0.000 1.366 187 I HN -0.039 nan 8.210 nan 0.000 0.466 188 S N 4.290 119.938 115.700 -0.087 0.000 2.645 188 S HA 0.332 4.803 4.470 0.001 0.000 0.266 188 S C 1.395 175.944 174.600 -0.085 0.000 1.258 188 S CA -0.045 58.103 58.200 -0.086 0.000 0.990 188 S CB 1.372 64.553 63.200 -0.032 0.000 0.967 188 S HN 0.805 nan 8.310 nan 0.000 0.556 189 G N 0.810 109.582 108.800 -0.047 0.000 2.469 189 G HA2 -0.284 3.677 3.960 0.001 0.000 0.219 189 G HA3 -0.284 3.677 3.960 0.001 0.000 0.219 189 G C 1.283 176.343 174.900 0.266 0.000 1.150 189 G CA 1.179 46.371 45.100 0.153 0.000 0.763 189 G HN 0.823 nan 8.290 nan 0.000 0.561 190 K N 0.423 120.905 120.400 0.136 0.000 2.026 190 K HA -0.093 4.227 4.320 0.001 0.000 0.208 190 K C 2.422 179.100 176.600 0.129 0.000 1.048 190 K CA 1.564 57.924 56.287 0.122 0.000 0.929 190 K CB -0.202 32.336 32.500 0.063 0.000 0.713 190 K HN 0.410 nan 8.250 nan 0.000 0.439 191 E N -0.038 120.209 120.200 0.079 0.000 2.077 191 E HA -0.185 4.165 4.350 0.001 0.000 0.193 191 E C 1.945 178.609 176.600 0.106 0.000 0.989 191 E CA 1.057 57.498 56.400 0.068 0.000 0.800 191 E CB -0.126 29.586 29.700 0.020 0.000 0.746 191 E HN 0.452 nan 8.360 nan 0.000 0.452 192 A N 0.822 123.691 122.820 0.082 0.000 1.933 192 A HA -0.189 4.131 4.320 0.001 0.000 0.218 192 A C 2.303 180.155 177.584 0.447 0.000 1.175 192 A CA 1.598 53.690 52.037 0.092 0.000 0.628 192 A CB -0.385 18.344 19.000 -0.451 0.000 0.814 192 A HN 0.114 nan 8.150 nan 0.000 0.444 193 S N -0.610 115.427 115.700 0.563 0.000 2.382 193 S HA -0.143 4.327 4.470 0.001 0.000 0.228 193 S C 1.998 176.779 174.600 0.302 0.000 1.027 193 S CA 1.177 59.695 58.200 0.531 0.000 0.991 193 S CB -0.254 63.130 63.200 0.307 0.000 0.823 193 S HN 0.657 nan 8.310 nan 0.000 0.469 194 E N 1.393 121.720 120.200 0.211 0.000 2.077 194 E HA -0.109 4.241 4.350 0.001 0.000 0.193 194 E C 1.931 178.616 176.600 0.142 0.000 0.989 194 E CA 0.986 57.470 56.400 0.140 0.000 0.800 194 E CB -0.248 29.511 29.700 0.098 0.000 0.746 194 E HN 0.506 nan 8.360 nan 0.000 0.452 195 I N 0.835 121.511 120.570 0.176 0.000 2.226 195 I HA -0.250 3.920 4.170 0.001 0.000 0.245 195 I C 2.595 178.797 176.117 0.142 0.000 1.100 195 I CA 1.056 62.452 61.300 0.159 0.000 1.374 195 I CB -0.355 37.771 38.000 0.209 0.000 1.057 195 I HN 0.060 nan 8.210 nan 0.000 0.413 196 A N 0.670 123.622 122.820 0.220 0.000 1.933 196 A HA -0.161 4.159 4.320 0.001 0.000 0.218 196 A C 2.498 180.129 177.584 0.077 0.000 1.175 196 A CA 1.926 54.033 52.037 0.116 0.000 0.628 196 A CB -0.723 18.459 19.000 0.303 0.000 0.814 196 A HN 0.442 nan 8.150 nan 0.000 0.444 197 A N 0.108 122.993 122.820 0.109 0.000 1.854 197 A HA -0.023 4.297 4.320 0.001 0.000 0.214 197 A C 2.524 180.132 177.584 0.040 0.000 1.192 197 A CA 2.175 54.252 52.037 0.066 0.000 0.611 197 A CB -0.939 18.103 19.000 0.070 0.000 0.832 197 A HN 0.969 nan 8.150 nan 0.000 0.442 198 S N -0.941 114.786 115.700 0.045 0.000 2.436 198 S HA 0.133 4.603 4.470 0.001 0.000 0.228 198 S C 1.700 176.309 174.600 0.015 0.000 1.014 198 S CA 1.074 59.291 58.200 0.028 0.000 0.950 198 S CB -0.478 62.742 63.200 0.033 0.000 0.784 198 S HN 0.660 nan 8.310 nan 0.000 0.504 199 G N 0.020 108.827 108.800 0.012 0.000 3.088 199 G HA2 0.132 4.093 3.960 0.001 0.000 0.217 199 G HA3 0.132 4.093 3.960 0.001 0.000 0.217 199 G C 0.361 175.244 174.900 -0.027 0.000 1.159 199 G CA -0.128 44.968 45.100 -0.006 0.000 0.760 199 G HN 0.576 nan 8.290 nan 0.000 0.550 200 C N 1.625 120.908 119.300 -0.028 0.000 2.634 200 C HA 0.360 4.820 4.460 0.001 0.000 0.418 200 C C 0.955 175.931 174.990 -0.023 0.000 1.373 200 C CA -0.647 58.352 59.018 -0.033 0.000 1.756 200 C CB -0.493 27.235 27.740 -0.021 0.000 2.589 200 C HN 0.149 nan 8.230 nan 0.000 0.602 201 V N 10.418 130.326 119.914 -0.011 0.000 2.427 201 V HA 0.248 4.368 4.120 0.001 0.000 0.268 201 V C -1.386 174.636 176.094 -0.120 0.000 1.046 201 V CA -0.743 61.511 62.300 -0.077 0.000 0.970 201 V CB 0.732 32.514 31.823 -0.068 0.000 1.001 201 V HN 0.819 nan 8.190 nan 0.000 0.476 202 P HA 0.216 nan 4.420 nan 0.000 0.276 202 P C 0.558 177.742 177.300 -0.193 0.000 1.244 202 P CA -0.352 62.690 63.100 -0.096 0.000 0.801 202 P CB 1.351 33.011 31.700 -0.068 0.000 1.006 203 A N 2.726 125.566 122.820 0.033 0.000 2.024 203 A HA -0.221 4.100 4.320 0.001 0.000 0.220 203 A C 1.786 179.438 177.584 0.113 0.000 1.164 203 A CA 1.765 53.930 52.037 0.214 0.000 0.643 203 A CB -1.435 17.732 19.000 0.278 0.000 0.806 203 A HN 0.745 nan 8.150 nan 0.000 0.451 204 N N -0.083 118.616 118.700 -0.002 0.000 2.443 204 N HA -0.204 4.537 4.740 0.001 0.000 0.184 204 N C 1.295 176.730 175.510 -0.125 0.000 1.037 204 N CA 1.341 54.370 53.050 -0.034 0.000 0.896 204 N CB -0.485 37.979 38.487 -0.039 0.000 0.959 204 N HN 0.704 nan 8.380 nan 0.000 0.442 205 Q N -0.814 118.813 119.800 -0.287 0.000 2.425 205 Q HA 0.160 4.500 4.340 0.001 0.000 0.204 205 Q C -0.460 175.333 176.000 -0.346 0.000 0.933 205 Q CA 0.207 55.796 55.803 -0.356 0.000 0.939 205 Q CB 0.196 28.659 28.738 -0.458 0.000 1.044 205 Q HN 0.262 nan 8.270 nan 0.000 0.513 206 F N -0.425 119.530 119.950 0.009 0.000 2.440 206 F HA 0.365 4.892 4.527 0.001 0.000 0.328 206 F C 0.516 176.192 175.800 -0.207 0.000 1.070 206 F CA -0.975 56.990 58.000 -0.058 0.000 1.011 206 F CB 1.493 40.528 39.000 0.058 0.000 1.226 206 F HN -0.341 nan 8.300 nan 0.000 0.491 207 S N 0.288 115.820 115.700 -0.280 0.000 2.648 207 S HA 0.762 5.232 4.470 0.001 0.000 0.305 207 S C -1.605 172.565 174.600 -0.716 0.000 1.094 207 S CA -0.678 57.147 58.200 -0.626 0.000 0.983 207 S CB 1.831 64.718 63.200 -0.521 0.000 1.101 207 S HN 0.627 nan 8.310 nan 0.000 0.514 208 W N 0.351 121.382 121.300 -0.449 0.000 3.066 208 W HA 0.743 5.403 4.660 0.000 0.000 0.330 208 W C -1.202 175.377 176.519 0.100 0.000 1.253 208 W CA -0.774 56.376 57.345 -0.325 0.000 1.187 208 W CB 0.409 29.672 29.460 -0.328 0.000 1.434 208 W HN 0.858 nan 8.180 nan 0.000 0.572 209 H N -1.747 117.635 119.070 0.519 0.000 3.046 209 H HA 0.553 5.109 4.556 0.001 0.000 0.361 209 H C -3.135 172.284 175.328 0.153 0.000 1.235 209 H CA -2.321 53.942 56.048 0.358 0.000 1.146 209 H CB 1.702 31.603 29.762 0.232 0.000 1.859 209 H HN 0.095 nan 8.280 nan 0.000 0.548 210 P HA 0.097 nan 4.420 nan 0.000 0.271 210 P C 0.035 177.308 177.300 -0.045 0.000 1.218 210 P CA -0.160 62.619 63.100 -0.534 0.000 0.780 210 P CB 1.157 32.528 31.700 -0.547 0.000 0.901 211 V N -0.998 118.868 119.914 -0.080 0.000 3.164 211 V HA 0.645 4.766 4.120 0.001 0.000 0.313 211 V C 0.191 176.259 176.094 -0.043 0.000 1.188 211 V CA -1.131 61.190 62.300 0.035 0.000 1.058 211 V CB 1.326 33.234 31.823 0.142 0.000 1.110 211 V HN 0.503 nan 8.190 nan 0.000 0.453 212 S N -0.070 115.613 115.700 -0.029 0.000 2.563 212 S HA 0.173 4.644 4.470 0.001 0.000 0.284 212 S C 1.123 175.702 174.600 -0.035 0.000 1.331 212 S CA 0.028 58.206 58.200 -0.038 0.000 1.047 212 S CB 0.252 63.428 63.200 -0.039 0.000 0.859 212 S HN 0.776 nan 8.310 nan 0.000 0.514 213 R N 2.808 123.306 120.500 -0.003 0.000 2.285 213 R HA -0.063 4.277 4.340 0.001 0.000 0.213 213 R C 2.236 178.566 176.300 0.051 0.000 1.068 213 R CA 0.945 57.075 56.100 0.051 0.000 1.004 213 R CB -0.604 29.735 30.300 0.066 0.000 0.873 213 R HN 0.759 nan 8.270 nan 0.000 0.467 214 A N 0.688 123.509 122.820 0.002 0.000 2.019 214 A HA -0.121 4.199 4.320 0.001 0.000 0.219 214 A C 2.176 179.746 177.584 -0.023 0.000 1.164 214 A CA 1.109 53.140 52.037 -0.011 0.000 0.644 214 A CB -0.447 18.535 19.000 -0.030 0.000 0.805 214 A HN 0.215 nan 8.150 nan 0.000 0.449 215 V N 0.206 120.082 119.914 -0.064 0.000 2.568 215 V HA -0.166 3.954 4.120 0.001 0.000 0.253 215 V C 2.350 178.467 176.094 0.038 0.000 1.072 215 V CA 2.221 64.429 62.300 -0.154 0.000 1.084 215 V CB -0.914 30.594 31.823 -0.525 0.000 0.676 215 V HN 0.565 nan 8.190 nan 0.000 0.469 216 G N 0.158 109.064 108.800 0.177 0.000 2.442 216 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 216 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 216 G C 0.987 175.896 174.900 0.014 0.000 1.141 216 G CA 0.699 45.893 45.100 0.157 0.000 0.763 216 G HN 0.556 nan 8.290 nan 0.000 0.554 217 N N 0.855 119.558 118.700 0.005 0.000 2.414 217 N HA 0.144 4.884 4.740 0.001 0.000 0.256 217 N C 1.632 177.133 175.510 -0.015 0.000 1.029 217 N CA 0.067 53.107 53.050 -0.017 0.000 0.948 217 N CB 1.803 40.282 38.487 -0.014 0.000 1.102 217 N HN 0.048 nan 8.380 nan 0.000 0.496 218 V N 2.185 122.087 119.914 -0.019 0.000 2.867 218 V HA -0.052 4.068 4.120 0.001 0.000 0.260 218 V C 1.711 177.805 176.094 -0.000 0.000 1.099 218 V CA 1.042 63.337 62.300 -0.010 0.000 1.122 218 V CB -0.438 31.375 31.823 -0.016 0.000 0.708 218 V HN 0.409 nan 8.190 nan 0.000 0.490 219 K N 1.020 121.418 120.400 -0.004 0.000 2.283 219 K HA 0.063 4.383 4.320 0.001 0.000 0.202 219 K C 0.352 176.954 176.600 0.004 0.000 1.048 219 K CA 0.275 56.563 56.287 0.002 0.000 0.948 219 K CB -0.539 31.960 32.500 -0.002 0.000 0.742 219 K HN 0.557 nan 8.250 nan 0.000 0.458 220 N N 2.165 120.863 118.700 -0.003 0.000 2.430 220 N HA 0.031 4.772 4.740 0.001 0.000 0.265 220 N C 0.495 176.009 175.510 0.007 0.000 1.100 220 N CA 0.181 53.227 53.050 -0.007 0.000 0.961 220 N CB 1.234 39.707 38.487 -0.023 0.000 1.075 220 N HN 0.012 nan 8.380 nan 0.000 0.478 221 Q N 0.142 119.955 119.800 0.021 0.000 2.064 221 Q HA 0.210 4.550 4.340 0.001 0.000 0.213 221 Q C 0.545 176.593 176.000 0.079 0.000 0.779 221 Q CA -0.286 55.561 55.803 0.074 0.000 1.032 221 Q CB 0.945 29.734 28.738 0.085 0.000 1.203 221 Q HN 0.649 nan 8.270 nan 0.000 0.457 222 G N -0.025 108.758 108.800 -0.029 0.000 2.539 222 G HA2 0.358 4.319 3.960 0.001 0.000 0.258 222 G HA3 0.358 4.319 3.960 0.001 0.000 0.258 222 G C 0.930 175.551 174.900 -0.466 0.000 1.202 222 G CA 0.272 45.278 45.100 -0.157 0.000 0.851 222 G HN 0.167 nan 8.290 nan 0.000 0.556 223 A N 0.445 122.785 122.820 -0.799 0.000 2.024 223 A HA -0.082 4.238 4.320 0.001 0.000 0.220 223 A C 2.147 179.343 177.584 -0.647 0.000 1.164 223 A CA 1.920 53.147 52.037 -1.351 0.000 0.643 223 A CB -0.263 18.246 19.000 -0.819 0.000 0.806 223 A HN 0.761 nan 8.150 nan 0.000 0.451 224 E N 0.952 120.934 120.200 -0.363 0.000 2.268 224 E HA -0.157 4.193 4.350 0.001 0.000 0.195 224 E C 1.656 178.160 176.600 -0.160 0.000 0.995 224 E CA 1.032 57.305 56.400 -0.212 0.000 0.836 224 E CB -0.725 28.887 29.700 -0.146 0.000 0.763 224 E HN 0.652 nan 8.360 nan 0.000 0.491 225 L N 1.184 122.312 121.223 -0.160 0.000 2.265 225 L HA -0.081 4.260 4.340 0.001 0.000 0.215 225 L C 2.628 179.510 176.870 0.020 0.000 1.117 225 L CA 1.316 56.117 54.840 -0.064 0.000 0.782 225 L CB -0.669 41.362 42.059 -0.047 0.000 0.914 225 L HN 0.233 nan 8.230 nan 0.000 0.441 226 I N -4.255 116.252 120.570 -0.105 0.000 3.883 226 I HA 0.100 4.270 4.170 0.001 0.000 0.326 226 I C 0.589 176.647 176.117 -0.097 0.000 1.283 226 I CA -0.174 60.900 61.300 -0.377 0.000 1.161 226 I CB 0.041 37.516 38.000 -0.874 0.000 1.012 226 I HN 0.045 nan 8.210 nan 0.000 0.421 227 Q N 3.353 123.126 119.800 -0.044 0.000 2.259 227 Q HA 0.428 4.769 4.340 0.001 0.000 0.246 227 Q C -2.320 173.651 176.000 -0.049 0.000 0.920 227 Q CA -2.125 53.646 55.803 -0.053 0.000 0.895 227 Q CB 0.551 29.226 28.738 -0.105 0.000 1.220 227 Q HN 0.118 nan 8.270 nan 0.000 0.439 228 P HA 0.042 nan 4.420 nan 0.000 0.269 228 P C -0.306 176.925 177.300 -0.114 0.000 1.209 228 P CA 0.033 62.949 63.100 -0.306 0.000 0.776 228 P CB 0.792 32.203 31.700 -0.483 0.000 0.876 229 V N 0.000 119.880 119.914 -0.056 0.000 2.409 229 V HA 0.000 4.120 4.120 0.001 0.000 0.244 229 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 229 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 229 V HN 0.000 nan 8.190 nan 0.000 0.556