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 2nn6_1_D DATA FIRST_RESID 25 DATA SEQUENCE GCSLRHFACE QNLLSRPDGS ASFLQGDTSV LAGVYGPAEV KXXXXXXNKA DATA SEQUENCE TLEVILRPKI GLPGVAEKSR ERLIRNTCEA VVLGTLHPRT SITVVLQVVS DATA SEQUENCE DAGSLLACCL NAACMALVDA GVPMRALFCG VACALDSDGT LVLDPTSKQE DATA SEQUENCE KEARAVLTFA LDSVERKLLM SSTKGLYSDT ELQQCLAAAQ AASQHVFRFY DATA SEQUENCE RESLQRRYSK S 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 25 G C 0.000 174.877 174.900 -0.038 0.000 0.946 25 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 26 C N 3.229 122.508 119.300 -0.034 0.000 2.484 26 C HA 0.749 5.209 4.460 0.000 0.000 0.494 26 C C 0.823 175.777 174.990 -0.061 0.000 1.052 26 C CA -0.421 58.573 59.018 -0.040 0.000 1.307 26 C CB -1.425 26.301 27.740 -0.022 0.000 1.464 26 C HN 0.349 nan 8.230 nan 0.000 0.564 27 S N 1.939 117.584 115.700 -0.093 0.000 2.532 27 S HA 0.790 5.260 4.470 0.000 0.000 0.301 27 S C -0.247 174.239 174.600 -0.189 0.000 1.083 27 S CA -0.673 57.436 58.200 -0.152 0.000 1.025 27 S CB 0.607 63.705 63.200 -0.170 0.000 1.056 27 S HN 0.589 nan 8.310 nan 0.000 0.494 28 L N 3.213 124.267 121.223 -0.281 0.000 2.418 28 L HA 0.614 4.954 4.340 0.000 0.000 0.265 28 L C 0.869 177.488 176.870 -0.419 0.000 1.143 28 L CA -1.181 53.461 54.840 -0.329 0.000 0.809 28 L CB 0.182 41.985 42.059 -0.427 0.000 1.124 28 L HN 0.762 nan 8.230 nan 0.000 0.456 29 R N 0.761 121.078 120.500 -0.305 0.000 2.783 29 R HA 0.100 4.440 4.340 0.000 0.000 0.276 29 R C 0.418 176.537 176.300 -0.301 0.000 1.223 29 R CA -0.571 55.400 56.100 -0.215 0.000 1.173 29 R CB 0.133 30.399 30.300 -0.056 0.000 1.157 29 R HN 0.868 nan 8.270 nan 0.000 0.600 30 H N 0.603 119.551 119.070 -0.204 0.000 3.152 30 H HA -0.116 4.440 4.556 0.000 0.000 0.319 30 H C -1.302 174.046 175.328 0.034 0.000 0.994 30 H CA 0.917 56.885 56.048 -0.134 0.000 1.370 30 H CB 0.076 29.802 29.762 -0.059 0.000 1.322 30 H HN 0.442 nan 8.280 nan 0.000 0.590 31 F N 2.638 122.153 119.950 -0.727 0.000 2.493 31 F HA 0.581 5.108 4.527 0.000 0.000 0.329 31 F C -0.027 175.298 175.800 -0.791 0.000 1.126 31 F CA -0.514 57.084 58.000 -0.670 0.000 0.937 31 F CB 1.890 40.397 39.000 -0.822 0.000 1.146 31 F HN 0.755 nan 8.300 nan 0.000 0.442 32 A N 2.812 125.382 122.820 -0.415 0.000 2.604 32 A HA 0.686 5.006 4.320 0.000 0.000 0.295 32 A C -1.910 175.355 177.584 -0.532 0.000 1.067 32 A CA -0.654 51.209 52.037 -0.292 0.000 0.683 32 A CB 1.696 20.679 19.000 -0.027 0.000 1.281 32 A HN 0.859 nan 8.150 nan 0.000 0.407 33 C N 0.829 119.944 119.300 -0.309 0.000 3.171 33 C HA 0.774 5.234 4.460 0.000 0.000 0.336 33 C C -1.609 173.310 174.990 -0.119 0.000 1.198 33 C CA -0.308 58.487 59.018 -0.371 0.000 1.319 33 C CB 1.286 28.693 27.740 -0.554 0.000 1.682 33 C HN 0.950 nan 8.230 nan 0.000 0.497 34 E N 3.030 123.189 120.200 -0.068 0.000 2.210 34 E HA 0.497 4.847 4.350 0.000 0.000 0.266 34 E C -1.248 175.344 176.600 -0.014 0.000 0.883 34 E CA -0.408 55.974 56.400 -0.029 0.000 0.761 34 E CB 2.082 31.773 29.700 -0.016 0.000 1.156 34 E HN 0.689 nan 8.360 nan 0.000 0.412 35 Q N 2.656 122.445 119.800 -0.018 0.000 2.348 35 Q HA 0.253 4.593 4.340 0.000 0.000 0.271 35 Q C -0.852 175.138 176.000 -0.017 0.000 1.067 35 Q CA -0.840 54.953 55.803 -0.016 0.000 0.839 35 Q CB 1.169 29.893 28.738 -0.023 0.000 1.354 35 Q HN 0.537 nan 8.270 nan 0.000 0.447 36 N N 2.150 120.838 118.700 -0.020 0.000 2.537 36 N HA -0.209 4.531 4.740 0.000 0.000 0.286 36 N C -1.550 173.945 175.510 -0.025 0.000 1.245 36 N CA 0.487 53.520 53.050 -0.027 0.000 0.704 36 N CB -0.667 37.804 38.487 -0.027 0.000 0.910 36 N HN 0.614 nan 8.380 nan 0.000 0.542 37 L N 1.791 123.000 121.223 -0.024 0.000 2.864 37 L HA 0.428 4.768 4.340 0.000 0.000 0.177 37 L C 0.494 177.350 176.870 -0.023 0.000 1.341 37 L CA 0.230 55.059 54.840 -0.018 0.000 0.892 37 L CB -0.860 41.194 42.059 -0.008 0.000 1.290 37 L HN 0.338 nan 8.230 nan 0.000 0.545 38 L N 1.673 122.881 121.223 -0.025 0.000 2.698 38 L HA -0.030 4.310 4.340 0.000 0.000 0.272 38 L C 1.676 178.515 176.870 -0.052 0.000 1.154 38 L CA 0.717 55.539 54.840 -0.030 0.000 0.964 38 L CB -0.362 41.681 42.059 -0.026 0.000 1.272 38 L HN 0.404 nan 8.230 nan 0.000 0.483 39 S N 2.202 117.881 115.700 -0.036 0.000 2.419 39 S HA -0.219 4.251 4.470 0.000 0.000 0.233 39 S C 1.995 176.564 174.600 -0.052 0.000 1.016 39 S CA 0.739 58.915 58.200 -0.040 0.000 0.974 39 S CB -0.193 62.994 63.200 -0.021 0.000 0.786 39 S HN 0.636 nan 8.310 nan 0.000 0.492 40 R N 2.964 123.439 120.500 -0.042 0.000 2.088 40 R HA 0.100 4.440 4.340 0.000 0.000 0.232 40 R C -1.755 174.444 176.300 -0.168 0.000 1.136 40 R CA 1.271 57.358 56.100 -0.022 0.000 0.926 40 R CB -1.442 28.898 30.300 0.066 0.000 0.837 40 R HN 0.427 nan 8.270 nan 0.000 0.429 41 P HA 0.174 nan 4.420 nan 0.000 0.281 41 P C -0.711 176.279 177.300 -0.517 0.000 1.264 41 P CA -0.235 62.212 63.100 -1.088 0.000 0.824 41 P CB 0.714 31.556 31.700 -1.430 0.000 1.092 42 D N -0.574 119.557 120.400 -0.448 0.000 2.312 42 D HA 0.038 4.678 4.640 0.000 0.000 0.211 42 D C 0.825 177.037 176.300 -0.147 0.000 0.964 42 D CA 1.125 55.010 54.000 -0.193 0.000 0.877 42 D CB -0.063 40.679 40.800 -0.097 0.000 0.924 42 D HN 0.504 nan 8.370 nan 0.000 0.515 43 G N -0.274 108.416 108.800 -0.183 0.000 2.739 43 G HA2 0.448 4.408 3.960 0.000 0.000 0.291 43 G HA3 0.448 4.408 3.960 0.000 0.000 0.291 43 G C -0.930 173.913 174.900 -0.095 0.000 1.478 43 G CA -0.349 44.690 45.100 -0.101 0.000 1.062 43 G HN -0.106 nan 8.290 nan 0.000 0.532 44 S N -0.194 115.466 115.700 -0.066 0.000 2.521 44 S HA 0.891 5.361 4.470 0.000 0.000 0.295 44 S C -0.263 174.326 174.600 -0.018 0.000 1.098 44 S CA -0.490 57.684 58.200 -0.043 0.000 0.999 44 S CB 1.969 65.140 63.200 -0.049 0.000 1.034 44 S HN 1.619 nan 8.310 nan 0.000 0.483 45 A N 1.742 124.565 122.820 0.005 0.000 2.480 45 A HA 0.723 5.043 4.320 0.000 0.000 0.289 45 A C -0.759 176.862 177.584 0.062 0.000 1.044 45 A CA -0.570 51.483 52.037 0.027 0.000 0.761 45 A CB 1.492 20.505 19.000 0.021 0.000 1.289 45 A HN 0.593 nan 8.150 nan 0.000 0.401 46 S N 2.154 117.893 115.700 0.066 0.000 2.530 46 S HA 0.754 5.224 4.470 0.000 0.000 0.322 46 S C -1.292 173.371 174.600 0.105 0.000 1.085 46 S CA -0.291 57.957 58.200 0.081 0.000 1.096 46 S CB 0.173 63.396 63.200 0.038 0.000 0.988 46 S HN 0.699 nan 8.310 nan 0.000 0.466 47 F N 4.751 124.712 119.950 0.019 0.000 2.480 47 F HA 0.728 5.255 4.527 -0.000 0.000 0.329 47 F C -1.310 174.513 175.800 0.038 0.000 1.091 47 F CA -0.879 57.137 58.000 0.027 0.000 0.972 47 F CB 1.371 40.373 39.000 0.005 0.000 1.150 47 F HN 0.402 nan 8.300 nan 0.000 0.467 48 L N 4.794 125.902 121.223 -0.190 0.000 2.404 48 L HA 0.409 4.749 4.340 0.000 0.000 0.272 48 L C -0.781 176.176 176.870 0.145 0.000 0.980 48 L CA -0.486 54.374 54.840 0.033 0.000 0.836 48 L CB 1.821 43.894 42.059 0.023 0.000 1.238 48 L HN 0.503 nan 8.230 nan 0.000 0.408 49 Q N 2.536 122.499 119.800 0.271 0.000 2.509 49 Q HA 0.548 4.888 4.340 0.000 0.000 0.236 49 Q C 0.823 176.976 176.000 0.255 0.000 1.073 49 Q CA 0.116 56.148 55.803 0.382 0.000 0.867 49 Q CB 1.499 30.448 28.738 0.352 0.000 1.181 49 Q HN 0.918 nan 8.270 nan 0.000 0.526 50 G N 2.649 111.641 108.800 0.320 0.000 2.574 50 G HA2 -0.330 3.630 3.960 0.000 0.000 0.286 50 G HA3 -0.330 3.630 3.960 0.000 0.000 0.286 50 G C 0.216 174.990 174.900 -0.209 0.000 1.212 50 G CA 0.016 45.072 45.100 -0.073 0.000 0.979 50 G HN 0.690 nan 8.290 nan 0.000 0.557 51 D N 1.655 121.975 120.400 -0.133 0.000 2.346 51 D HA 0.205 4.845 4.640 0.000 0.000 0.248 51 D C 0.509 176.784 176.300 -0.041 0.000 1.173 51 D CA 1.192 55.130 54.000 -0.104 0.000 0.878 51 D CB -0.109 40.646 40.800 -0.076 0.000 0.919 51 D HN 0.239 nan 8.370 nan 0.000 0.513 52 T N -0.553 113.997 114.554 -0.007 0.000 2.886 52 T HA 0.398 4.748 4.350 0.000 0.000 0.292 52 T C -0.479 174.265 174.700 0.074 0.000 1.012 52 T CA -0.603 61.519 62.100 0.037 0.000 0.982 52 T CB 2.100 71.000 68.868 0.054 0.000 1.018 52 T HN 0.040 nan 8.240 nan 0.000 0.451 53 S N 1.643 117.387 115.700 0.073 0.000 2.588 53 S HA 0.889 5.359 4.470 0.000 0.000 0.269 53 S C -1.666 172.992 174.600 0.097 0.000 1.157 53 S CA -0.657 57.604 58.200 0.103 0.000 0.824 53 S CB 1.508 64.749 63.200 0.068 0.000 1.126 53 S HN 0.541 nan 8.310 nan 0.000 0.464 54 V N 1.155 121.145 119.914 0.126 0.000 3.120 54 V HA 0.725 4.845 4.120 0.000 0.000 0.303 54 V C -1.516 174.646 176.094 0.113 0.000 1.238 54 V CA -0.776 61.586 62.300 0.102 0.000 1.008 54 V CB 1.853 33.733 31.823 0.095 0.000 1.064 54 V HN 1.114 nan 8.190 nan 0.000 0.434 55 L N 2.696 123.969 121.223 0.083 0.000 2.362 55 L HA 1.015 5.355 4.340 0.000 0.000 0.275 55 L C -0.236 176.674 176.870 0.068 0.000 0.998 55 L CA -0.220 54.665 54.840 0.074 0.000 0.820 55 L CB 1.498 43.589 42.059 0.053 0.000 1.270 55 L HN 0.893 nan 8.230 nan 0.000 0.415 56 A N 3.047 125.906 122.820 0.064 0.000 2.342 56 A HA 0.889 5.209 4.320 0.000 0.000 0.323 56 A C -0.216 177.395 177.584 0.045 0.000 1.125 56 A CA -0.059 52.014 52.037 0.060 0.000 0.785 56 A CB 1.286 20.324 19.000 0.063 0.000 1.221 56 A HN 1.044 nan 8.150 nan 0.000 0.463 57 G N 0.302 109.136 108.800 0.057 0.000 2.470 57 G HA2 0.577 4.537 3.960 0.000 0.000 0.320 57 G HA3 0.577 4.537 3.960 0.000 0.000 0.320 57 G C -1.057 173.883 174.900 0.067 0.000 1.245 57 G CA -0.457 44.668 45.100 0.042 0.000 0.935 57 G HN 1.045 nan 8.290 nan 0.000 0.476 58 V N 1.507 121.424 119.914 0.005 0.000 2.487 58 V HA 0.357 4.477 4.120 0.000 0.000 0.298 58 V C -1.063 175.015 176.094 -0.026 0.000 1.028 58 V CA -0.881 61.442 62.300 0.039 0.000 0.860 58 V CB 1.599 33.435 31.823 0.023 0.000 0.991 58 V HN 0.737 nan 8.190 nan 0.000 0.427 59 Y N 3.408 123.718 120.300 0.017 0.000 2.724 59 Y HA 0.507 5.057 4.550 -0.000 0.000 0.370 59 Y C 1.636 177.543 175.900 0.012 0.000 0.978 59 Y CA 0.258 58.366 58.100 0.013 0.000 1.443 59 Y CB 0.683 39.150 38.460 0.012 0.000 1.386 59 Y HN 0.961 nan 8.280 nan 0.000 0.557 60 G N 2.624 111.477 108.800 0.089 0.000 2.710 60 G HA2 -0.281 3.679 3.960 0.000 0.000 1.014 60 G HA3 -0.281 3.679 3.960 0.000 0.000 1.014 60 G C -1.995 172.940 174.900 0.059 0.000 1.220 60 G CA -0.591 44.544 45.100 0.059 0.000 0.825 60 G HN 0.303 nan 8.290 nan 0.000 0.779 61 P HA 0.426 nan 4.420 nan 0.000 0.266 61 P C -0.651 176.662 177.300 0.022 0.000 1.215 61 P CA 0.913 64.023 63.100 0.017 0.000 0.763 61 P CB 0.836 32.526 31.700 -0.017 0.000 0.806 62 A N 3.090 125.930 122.820 0.033 0.000 2.422 62 A HA 0.460 4.780 4.320 0.000 0.000 0.302 62 A C -0.520 177.087 177.584 0.037 0.000 1.041 62 A CA -0.633 51.426 52.037 0.036 0.000 0.708 62 A CB 1.541 20.570 19.000 0.048 0.000 1.257 62 A HN 0.440 nan 8.150 nan 0.000 0.414 63 E N 1.550 121.770 120.200 0.033 0.000 2.174 63 E HA 0.483 4.833 4.350 0.000 0.000 0.282 63 E C -1.229 175.392 176.600 0.035 0.000 0.992 63 E CA -0.215 56.213 56.400 0.047 0.000 0.803 63 E CB 1.579 31.308 29.700 0.048 0.000 1.090 63 E HN 0.389 nan 8.360 nan 0.000 0.396 64 V N 5.960 125.895 119.914 0.035 0.000 2.357 64 V HA 0.188 4.308 4.120 0.000 0.000 0.284 64 V C 0.580 176.686 176.094 0.019 0.000 1.018 64 V CA -0.856 61.458 62.300 0.022 0.000 0.841 64 V CB 1.051 32.885 31.823 0.019 0.000 0.991 64 V HN 0.574 nan 8.190 nan 0.000 0.437 73 K N 0.165 120.551 120.400 -0.024 0.000 1.939 73 K HA -0.176 4.144 4.320 0.000 0.000 0.165 73 K C -0.493 176.135 176.600 0.047 0.000 1.508 73 K CA 1.770 58.055 56.287 -0.003 0.000 0.525 73 K CB -1.023 31.478 32.500 0.001 0.000 0.615 73 K HN 0.741 nan 8.250 nan 0.000 0.888 74 A N 1.227 124.077 122.820 0.050 0.000 2.402 74 A HA 0.538 4.858 4.320 0.000 0.000 0.291 74 A C -0.702 176.906 177.584 0.040 0.000 1.051 74 A CA 0.034 52.109 52.037 0.063 0.000 0.716 74 A CB 1.388 20.433 19.000 0.075 0.000 1.223 74 A HN 0.512 nan 8.150 nan 0.000 0.425 75 T N 0.122 114.698 114.554 0.036 0.000 2.824 75 T HA 0.640 4.990 4.350 0.000 0.000 0.280 75 T C -0.584 174.133 174.700 0.027 0.000 0.995 75 T CA -0.585 61.531 62.100 0.025 0.000 1.009 75 T CB 1.288 70.168 68.868 0.020 0.000 0.955 75 T HN 1.125 nan 8.240 nan 0.000 0.452 76 L N 1.884 123.120 121.223 0.021 0.000 2.319 76 L HA 0.696 5.036 4.340 0.000 0.000 0.281 76 L C -0.605 176.276 176.870 0.018 0.000 1.005 76 L CA -0.343 54.511 54.840 0.024 0.000 0.828 76 L CB 1.355 43.427 42.059 0.021 0.000 1.227 76 L HN 0.722 nan 8.230 nan 0.000 0.415 77 E N 4.075 124.289 120.200 0.024 0.000 2.210 77 E HA 0.572 4.922 4.350 0.000 0.000 0.266 77 E C -1.757 174.860 176.600 0.029 0.000 0.883 77 E CA -0.431 55.980 56.400 0.020 0.000 0.761 77 E CB 2.177 31.887 29.700 0.016 0.000 1.156 77 E HN 0.463 nan 8.360 nan 0.000 0.412 78 V N 4.980 124.910 119.914 0.027 0.000 2.656 78 V HA 0.479 4.599 4.120 0.000 0.000 0.307 78 V C -0.509 175.605 176.094 0.033 0.000 1.051 78 V CA -0.906 61.416 62.300 0.037 0.000 0.893 78 V CB 1.667 33.516 31.823 0.043 0.000 0.999 78 V HN 0.468 nan 8.190 nan 0.000 0.426 79 I N 4.427 125.020 120.570 0.039 0.000 2.433 79 I HA 0.749 4.919 4.170 0.000 0.000 0.292 79 I C -0.680 175.462 176.117 0.041 0.000 1.001 79 I CA -0.791 60.529 61.300 0.034 0.000 1.119 79 I CB 1.602 39.618 38.000 0.028 0.000 1.289 79 I HN 0.546 nan 8.210 nan 0.000 0.438 80 L N 5.866 127.111 121.223 0.037 0.000 2.381 80 L HA 0.782 5.122 4.340 0.000 0.000 0.274 80 L C -0.795 176.094 176.870 0.033 0.000 0.988 80 L CA -0.157 54.706 54.840 0.039 0.000 0.824 80 L CB 1.454 43.537 42.059 0.040 0.000 1.263 80 L HN 0.666 nan 8.230 nan 0.000 0.410 81 R N 4.547 125.067 120.500 0.033 0.000 2.888 81 R HA 0.699 5.039 4.340 0.000 0.000 0.266 81 R C -2.732 173.585 176.300 0.028 0.000 1.020 81 R CA -1.757 54.359 56.100 0.028 0.000 0.963 81 R CB 2.412 32.728 30.300 0.025 0.000 1.197 81 R HN 0.489 nan 8.270 nan 0.000 0.481 82 P HA 0.197 nan 4.420 nan 0.000 0.289 82 P C -0.789 176.524 177.300 0.021 0.000 1.293 82 P CA -0.685 62.429 63.100 0.024 0.000 0.897 82 P CB 1.615 33.328 31.700 0.021 0.000 1.166 83 K N 1.190 121.603 120.400 0.021 0.000 2.063 83 K HA -0.092 4.228 4.320 0.000 0.000 0.208 83 K C 0.894 177.503 176.600 0.015 0.000 1.048 83 K CA 1.398 57.697 56.287 0.019 0.000 0.928 83 K CB -1.045 31.465 32.500 0.018 0.000 0.713 83 K HN 0.406 nan 8.250 nan 0.000 0.442 84 I N -0.442 120.137 120.570 0.015 0.000 2.437 84 I HA 0.574 4.744 4.170 0.000 0.000 0.298 84 I C 0.578 176.702 176.117 0.012 0.000 0.984 84 I CA -0.397 60.911 61.300 0.012 0.000 1.214 84 I CB 1.071 39.078 38.000 0.011 0.000 1.365 84 I HN 0.376 nan 8.210 nan 0.000 0.469 85 G N 3.777 112.584 108.800 0.011 0.000 2.914 85 G HA2 -0.024 3.936 3.960 0.000 0.000 0.254 85 G HA3 -0.024 3.936 3.960 0.000 0.000 0.254 85 G C -0.427 174.480 174.900 0.011 0.000 1.449 85 G CA -0.003 45.103 45.100 0.010 0.000 0.925 85 G HN 1.178 nan 8.290 nan 0.000 0.555 86 L N -0.972 120.258 121.223 0.011 0.000 2.469 86 L HA 0.757 5.097 4.340 0.000 0.000 0.253 86 L C -1.589 175.289 176.870 0.012 0.000 1.143 86 L CA -2.213 52.634 54.840 0.011 0.000 0.804 86 L CB -0.306 41.758 42.059 0.009 0.000 1.214 86 L HN 0.518 nan 8.230 nan 0.000 0.476 87 P HA 0.158 nan 4.420 nan 0.000 0.270 87 P C -0.087 177.221 177.300 0.013 0.000 1.242 87 P CA 0.072 63.181 63.100 0.014 0.000 0.768 87 P CB 0.591 32.300 31.700 0.015 0.000 0.820 88 G N 1.907 110.715 108.800 0.013 0.000 2.563 88 G HA2 0.248 4.208 3.960 0.000 0.000 0.283 88 G HA3 0.248 4.208 3.960 0.000 0.000 0.283 88 G C 1.092 176.000 174.900 0.012 0.000 1.309 88 G CA -0.661 44.447 45.100 0.012 0.000 1.022 88 G HN 0.244 nan 8.290 nan 0.000 0.501 89 V N 0.746 120.666 119.914 0.011 0.000 2.548 89 V HA -0.083 4.037 4.120 0.000 0.000 0.249 89 V C 3.186 179.287 176.094 0.013 0.000 1.055 89 V CA 1.977 64.284 62.300 0.011 0.000 1.065 89 V CB -0.751 31.078 31.823 0.009 0.000 0.681 89 V HN 0.804 nan 8.190 nan 0.000 0.462 90 A N 0.316 123.144 122.820 0.014 0.000 1.917 90 A HA -0.241 4.079 4.320 0.000 0.000 0.219 90 A C 2.190 179.784 177.584 0.018 0.000 1.182 90 A CA 1.900 53.947 52.037 0.016 0.000 0.633 90 A CB -0.372 18.638 19.000 0.017 0.000 0.819 90 A HN 0.582 nan 8.150 nan 0.000 0.448 91 E N -0.041 120.170 120.200 0.018 0.000 2.012 91 E HA -0.251 4.099 4.350 0.000 0.000 0.197 91 E C 1.934 178.545 176.600 0.019 0.000 1.007 91 E CA 1.588 58.000 56.400 0.020 0.000 0.816 91 E CB -0.569 29.142 29.700 0.019 0.000 0.762 91 E HN 0.490 nan 8.360 nan 0.000 0.451 92 K N 1.263 121.672 120.400 0.016 0.000 2.097 92 K HA -0.219 4.101 4.320 0.000 0.000 0.214 92 K C 2.322 178.931 176.600 0.014 0.000 1.052 92 K CA 2.240 58.535 56.287 0.014 0.000 0.932 92 K CB -0.651 31.856 32.500 0.011 0.000 0.716 92 K HN 0.218 nan 8.250 nan 0.000 0.455 93 S N -0.160 115.549 115.700 0.014 0.000 2.355 93 S HA -0.163 4.307 4.470 0.000 0.000 0.222 93 S C 2.014 176.624 174.600 0.017 0.000 1.031 93 S CA 1.135 59.343 58.200 0.015 0.000 0.993 93 S CB -0.430 62.780 63.200 0.016 0.000 0.859 93 S HN 0.353 nan 8.310 nan 0.000 0.453 94 R N 2.099 122.611 120.500 0.021 0.000 2.091 94 R HA -0.136 4.204 4.340 0.000 0.000 0.238 94 R C 2.632 178.946 176.300 0.023 0.000 1.136 94 R CA 1.747 57.862 56.100 0.025 0.000 0.959 94 R CB -0.624 29.693 30.300 0.028 0.000 0.856 94 R HN 0.884 nan 8.270 nan 0.000 0.437 95 E N 0.872 121.085 120.200 0.022 0.000 2.265 95 E HA -0.213 4.137 4.350 0.000 0.000 0.196 95 E C 2.015 178.623 176.600 0.013 0.000 0.996 95 E CA 0.853 57.266 56.400 0.022 0.000 0.832 95 E CB -0.098 29.615 29.700 0.022 0.000 0.756 95 E HN 0.261 nan 8.360 nan 0.000 0.491 96 R N 0.201 120.707 120.500 0.010 0.000 2.057 96 R HA -0.068 4.272 4.340 0.000 0.000 0.229 96 R C 2.205 178.501 176.300 -0.006 0.000 1.136 96 R CA 1.093 57.195 56.100 0.002 0.000 0.952 96 R CB -0.179 30.123 30.300 0.004 0.000 0.848 96 R HN 0.178 nan 8.270 nan 0.000 0.430 97 L N 0.769 121.992 121.223 -0.001 0.000 2.013 97 L HA -0.244 4.096 4.340 0.000 0.000 0.212 97 L C 2.353 179.203 176.870 -0.033 0.000 1.073 97 L CA 1.498 56.333 54.840 -0.009 0.000 0.753 97 L CB -0.695 41.371 42.059 0.011 0.000 0.890 97 L HN 0.229 nan 8.230 nan 0.000 0.432 98 I N -0.584 119.975 120.570 -0.018 0.000 2.118 98 I HA -0.316 3.854 4.170 0.000 0.000 0.241 98 I C 2.874 178.944 176.117 -0.078 0.000 1.070 98 I CA 1.446 62.724 61.300 -0.035 0.000 1.327 98 I CB -0.423 37.591 38.000 0.023 0.000 1.034 98 I HN 0.283 nan 8.210 nan 0.000 0.405 99 R N 0.723 121.200 120.500 -0.039 0.000 2.113 99 R HA -0.242 4.098 4.340 0.000 0.000 0.244 99 R C 1.968 178.227 176.300 -0.068 0.000 1.142 99 R CA 2.295 58.372 56.100 -0.038 0.000 0.953 99 R CB -0.785 29.506 30.300 -0.015 0.000 0.860 99 R HN 0.503 nan 8.270 nan 0.000 0.438 100 N N -0.022 118.637 118.700 -0.068 0.000 2.080 100 N HA -0.102 4.638 4.740 0.000 0.000 0.189 100 N C 1.732 177.166 175.510 -0.127 0.000 1.036 100 N CA 2.129 55.134 53.050 -0.074 0.000 0.846 100 N CB -0.762 37.695 38.487 -0.050 0.000 1.015 100 N HN 0.299 nan 8.380 nan 0.000 0.423 101 T N 1.002 115.450 114.554 -0.176 0.000 2.792 101 T HA -0.150 4.200 4.350 0.000 0.000 0.268 101 T C 2.197 176.639 174.700 -0.429 0.000 1.059 101 T CA 1.077 63.004 62.100 -0.289 0.000 1.136 101 T CB -0.438 68.204 68.868 -0.377 0.000 0.846 101 T HN 0.369 nan 8.240 nan 0.000 0.489 102 C N 0.848 119.926 119.300 -0.370 0.000 2.538 102 C HA 0.115 4.575 4.460 0.000 0.000 0.281 102 C C 2.652 177.572 174.990 -0.116 0.000 1.320 102 C CA -0.319 58.524 59.018 -0.293 0.000 1.714 102 C CB -0.897 26.729 27.740 -0.190 0.000 2.095 102 C HN 0.548 nan 8.230 nan 0.000 0.497 103 E N 1.856 122.008 120.200 -0.080 0.000 2.187 103 E HA -0.225 4.125 4.350 0.000 0.000 0.199 103 E C 2.204 178.783 176.600 -0.035 0.000 1.004 103 E CA 1.593 57.971 56.400 -0.037 0.000 0.813 103 E CB -0.249 29.433 29.700 -0.030 0.000 0.736 103 E HN 0.675 nan 8.360 nan 0.000 0.468 104 A N 0.532 123.316 122.820 -0.061 0.000 1.851 104 A HA -0.203 4.117 4.320 0.000 0.000 0.216 104 A C 2.511 180.085 177.584 -0.016 0.000 1.195 104 A CA 2.184 54.194 52.037 -0.045 0.000 0.622 104 A CB -0.902 18.058 19.000 -0.067 0.000 0.831 104 A HN 0.271 nan 8.150 nan 0.000 0.444 105 V N -2.716 117.193 119.914 -0.009 0.000 2.878 105 V HA 0.140 4.260 4.120 0.000 0.000 0.250 105 V C 1.071 177.203 176.094 0.063 0.000 1.075 105 V CA 0.439 62.775 62.300 0.060 0.000 1.096 105 V CB -0.835 31.094 31.823 0.176 0.000 0.724 105 V HN 0.106 nan 8.190 nan 0.000 0.467 106 V N 3.099 123.042 119.914 0.048 0.000 2.415 106 V HA -0.016 4.104 4.120 0.000 0.000 0.252 106 V C 1.651 177.766 176.094 0.035 0.000 1.043 106 V CA 0.947 63.277 62.300 0.050 0.000 1.149 106 V CB -0.043 31.804 31.823 0.040 0.000 1.143 106 V HN 0.676 nan 8.190 nan 0.000 0.478 107 L N 4.858 126.102 121.223 0.036 0.000 2.265 107 L HA -0.009 4.331 4.340 0.000 0.000 0.215 107 L C 2.282 179.172 176.870 0.033 0.000 1.117 107 L CA 1.800 56.657 54.840 0.028 0.000 0.782 107 L CB -0.434 41.640 42.059 0.024 0.000 0.914 107 L HN 0.661 nan 8.230 nan 0.000 0.441 108 G N -0.025 108.797 108.800 0.037 0.000 2.606 108 G HA2 -0.460 3.500 3.960 0.000 0.000 0.223 108 G HA3 -0.460 3.500 3.960 0.000 0.000 0.223 108 G C 1.497 176.428 174.900 0.051 0.000 1.106 108 G CA 1.603 46.728 45.100 0.043 0.000 0.745 108 G HN 0.582 nan 8.290 nan 0.000 0.597 109 T N -0.233 114.345 114.554 0.040 0.000 2.802 109 T HA -0.203 4.147 4.350 0.000 0.000 0.269 109 T C 2.002 176.728 174.700 0.043 0.000 1.062 109 T CA 1.213 63.335 62.100 0.036 0.000 1.133 109 T CB -0.275 68.606 68.868 0.020 0.000 0.852 109 T HN 0.128 nan 8.240 nan 0.000 0.485 110 L N 1.790 123.043 121.223 0.048 0.000 2.046 110 L HA -0.149 4.191 4.340 0.000 0.000 0.245 110 L C 1.517 178.431 176.870 0.074 0.000 1.090 110 L CA 1.756 56.628 54.840 0.053 0.000 0.852 110 L CB -1.101 40.994 42.059 0.061 0.000 0.923 110 L HN 0.542 nan 8.230 nan 0.000 0.431 111 H N 1.990 121.064 119.070 0.007 0.000 3.163 111 H HA -0.043 4.513 4.556 -0.000 0.000 0.321 111 H C -2.209 173.123 175.328 0.008 0.000 1.006 111 H CA -0.563 55.489 56.048 0.007 0.000 1.344 111 H CB 0.028 29.795 29.762 0.009 0.000 1.272 111 H HN 0.235 nan 8.280 nan 0.000 0.594 112 P HA 0.122 nan 4.420 nan 0.000 0.293 112 P C -0.000 177.255 177.300 -0.075 0.000 1.304 112 P CA -0.174 62.789 63.100 -0.228 0.000 0.767 112 P CB 1.142 32.691 31.700 -0.252 0.000 1.247 113 R N -3.970 116.522 120.500 -0.013 0.000 4.108 113 R HA -0.200 4.140 4.340 0.000 0.000 0.432 113 R C 1.000 177.359 176.300 0.098 0.000 0.892 113 R CA 2.073 58.203 56.100 0.050 0.000 1.711 113 R CB -3.242 27.099 30.300 0.069 0.000 2.361 113 R HN 0.647 nan 8.270 nan 0.000 0.497 114 T N -0.254 114.398 114.554 0.163 0.000 2.898 114 T HA 0.397 4.747 4.350 0.000 0.000 0.301 114 T C 0.082 174.829 174.700 0.079 0.000 1.049 114 T CA 0.357 62.537 62.100 0.132 0.000 1.095 114 T CB 1.296 70.263 68.868 0.166 0.000 0.976 114 T HN 0.287 nan 8.240 nan 0.000 0.539 115 S N 2.741 118.477 115.700 0.059 0.000 2.542 115 S HA 0.740 5.210 4.470 0.000 0.000 0.293 115 S C -1.481 173.149 174.600 0.049 0.000 1.089 115 S CA -0.841 57.386 58.200 0.046 0.000 0.961 115 S CB 0.776 63.997 63.200 0.035 0.000 1.062 115 S HN 0.617 nan 8.310 nan 0.000 0.483 116 I N 2.596 123.195 120.570 0.049 0.000 2.534 116 I HA 0.424 4.594 4.170 0.000 0.000 0.288 116 I C -0.327 175.828 176.117 0.064 0.000 1.077 116 I CA -0.092 61.243 61.300 0.059 0.000 1.051 116 I CB 2.173 40.205 38.000 0.054 0.000 1.234 116 I HN 0.603 nan 8.210 nan 0.000 0.425 117 T N 4.874 119.481 114.554 0.089 0.000 2.863 117 T HA 0.822 5.172 4.350 0.000 0.000 0.285 117 T C -0.514 174.257 174.700 0.118 0.000 1.009 117 T CA -0.634 61.521 62.100 0.092 0.000 0.989 117 T CB 1.978 70.893 68.868 0.078 0.000 1.004 117 T HN 0.237 nan 8.240 nan 0.000 0.455 118 V N 2.405 122.376 119.914 0.096 0.000 2.823 118 V HA 0.785 4.905 4.120 0.000 0.000 0.312 118 V C -0.691 175.458 176.094 0.093 0.000 1.072 118 V CA -0.829 61.530 62.300 0.099 0.000 0.937 118 V CB 2.119 33.995 31.823 0.088 0.000 1.013 118 V HN 0.740 nan 8.190 nan 0.000 0.430 119 V N 4.141 124.114 119.914 0.098 0.000 2.686 119 V HA 0.582 4.702 4.120 0.000 0.000 0.306 119 V C -1.091 175.049 176.094 0.076 0.000 1.065 119 V CA -0.549 61.802 62.300 0.085 0.000 0.894 119 V CB 1.770 33.652 31.823 0.099 0.000 1.004 119 V HN 0.590 nan 8.190 nan 0.000 0.424 120 L N 3.453 124.715 121.223 0.065 0.000 2.346 120 L HA 0.778 5.118 4.340 0.000 0.000 0.274 120 L C -0.301 176.602 176.870 0.056 0.000 1.007 120 L CA -0.278 54.599 54.840 0.063 0.000 0.818 120 L CB 1.771 43.867 42.059 0.062 0.000 1.284 120 L HN 0.761 nan 8.230 nan 0.000 0.424 121 Q N 1.572 121.405 119.800 0.055 0.000 2.321 121 Q HA 0.469 4.809 4.340 0.000 0.000 0.270 121 Q C -1.400 174.628 176.000 0.047 0.000 1.032 121 Q CA -0.591 55.241 55.803 0.048 0.000 0.784 121 Q CB 1.934 30.700 28.738 0.046 0.000 1.264 121 Q HN 0.378 nan 8.270 nan 0.000 0.448 122 V N 5.976 125.915 119.914 0.041 0.000 2.393 122 V HA 0.016 4.136 4.120 0.000 0.000 0.257 122 V C 0.817 176.932 176.094 0.036 0.000 1.040 122 V CA 0.281 62.604 62.300 0.039 0.000 1.097 122 V CB -0.252 31.590 31.823 0.032 0.000 1.101 122 V HN 0.805 nan 8.190 nan 0.000 0.479 123 V N 3.424 123.362 119.914 0.041 0.000 2.398 123 V HA 0.097 4.217 4.120 0.000 0.000 0.236 123 V C 1.165 177.276 176.094 0.028 0.000 1.054 123 V CA 1.161 63.482 62.300 0.035 0.000 1.060 123 V CB 0.449 32.296 31.823 0.040 0.000 0.707 123 V HN 0.714 nan 8.190 nan 0.000 0.480 124 S N 0.817 116.537 115.700 0.033 0.000 2.667 124 S HA 0.275 4.745 4.470 0.000 0.000 0.304 124 S C -0.854 173.763 174.600 0.030 0.000 1.135 124 S CA -0.715 57.500 58.200 0.024 0.000 1.125 124 S CB 0.165 63.375 63.200 0.016 0.000 0.996 124 S HN 0.521 nan 8.310 nan 0.000 0.474 125 D N 3.456 123.870 120.400 0.023 0.000 2.312 125 D HA 0.653 5.293 4.640 0.000 0.000 0.248 125 D C 0.375 176.685 176.300 0.016 0.000 1.086 125 D CA 0.008 54.022 54.000 0.024 0.000 0.948 125 D CB 1.719 42.531 40.800 0.020 0.000 1.162 125 D HN 0.689 nan 8.370 nan 0.000 0.446 126 A N 0.878 123.707 122.820 0.016 0.000 2.405 126 A HA 0.448 4.768 4.320 0.000 0.000 0.220 126 A C 0.385 177.975 177.584 0.009 0.000 2.887 126 A CA 0.521 52.562 52.037 0.008 0.000 1.579 126 A CB -0.881 18.119 19.000 0.001 0.000 0.170 126 A HN 1.262 nan 8.150 nan 0.000 0.557 127 G N -1.080 107.729 108.800 0.016 0.000 2.379 127 G HA2 0.505 4.465 3.960 0.000 0.000 0.609 127 G HA3 0.505 4.465 3.960 0.000 0.000 0.609 127 G C 0.243 175.157 174.900 0.023 0.000 1.484 127 G CA 0.348 45.455 45.100 0.012 0.000 0.921 127 G HN 1.693 nan 8.290 nan 0.000 0.658 128 S N -0.656 115.050 115.700 0.010 0.000 3.698 128 S HA -0.245 4.225 4.470 0.000 0.000 0.338 128 S C 1.779 176.393 174.600 0.024 0.000 1.089 128 S CA 1.237 59.444 58.200 0.011 0.000 0.991 128 S CB -1.529 61.694 63.200 0.038 0.000 0.909 128 S HN 1.724 nan 8.310 nan 0.000 0.485 129 L N 0.867 122.103 121.223 0.022 0.000 1.941 129 L HA -0.223 4.117 4.340 0.000 0.000 0.224 129 L C 2.171 179.059 176.870 0.030 0.000 1.081 129 L CA 2.515 57.372 54.840 0.030 0.000 0.784 129 L CB -0.407 41.668 42.059 0.026 0.000 0.894 129 L HN 0.587 nan 8.230 nan 0.000 0.436 130 L N -0.116 121.122 121.223 0.025 0.000 2.081 130 L HA -0.271 4.069 4.340 0.000 0.000 0.212 130 L C 2.863 179.749 176.870 0.026 0.000 1.080 130 L CA 1.323 56.182 54.840 0.031 0.000 0.754 130 L CB -0.977 41.102 42.059 0.032 0.000 0.893 130 L HN 0.520 nan 8.230 nan 0.000 0.433 131 A N -0.682 122.143 122.820 0.008 0.000 1.859 131 A HA -0.340 3.980 4.320 0.000 0.000 0.217 131 A C 2.514 180.070 177.584 -0.046 0.000 1.198 131 A CA 2.123 54.151 52.037 -0.015 0.000 0.629 131 A CB -1.506 17.483 19.000 -0.017 0.000 0.830 131 A HN 0.572 nan 8.150 nan 0.000 0.446 132 C N -0.422 118.871 119.300 -0.012 0.000 2.376 132 C HA -0.271 4.189 4.460 0.000 0.000 0.275 132 C C 3.021 177.981 174.990 -0.051 0.000 1.200 132 C CA 1.287 60.297 59.018 -0.014 0.000 1.756 132 C CB -1.835 25.963 27.740 0.097 0.000 2.050 132 C HN 0.739 nan 8.230 nan 0.000 0.460 133 C N 0.456 119.763 119.300 0.012 0.000 2.398 133 C HA -0.147 4.313 4.460 0.000 0.000 0.276 133 C C 2.339 177.351 174.990 0.037 0.000 1.222 133 C CA 1.231 60.271 59.018 0.037 0.000 1.746 133 C CB -1.864 25.911 27.740 0.058 0.000 2.039 133 C HN 0.649 nan 8.230 nan 0.000 0.470 134 L N 2.504 123.762 121.223 0.058 0.000 1.951 134 L HA -0.256 4.084 4.340 0.000 0.000 0.222 134 L C 2.658 179.486 176.870 -0.070 0.000 1.078 134 L CA 2.406 57.361 54.840 0.193 0.000 0.778 134 L CB -0.893 41.285 42.059 0.199 0.000 0.893 134 L HN 0.484 nan 8.230 nan 0.000 0.436 135 N N 0.430 118.933 118.700 -0.328 0.000 2.205 135 N HA -0.208 4.532 4.740 0.000 0.000 0.186 135 N C 1.790 177.030 175.510 -0.450 0.000 1.015 135 N CA 1.573 54.293 53.050 -0.551 0.000 0.862 135 N CB -0.543 37.325 38.487 -1.032 0.000 0.986 135 N HN 0.442 nan 8.380 nan 0.000 0.429 136 A N 1.706 124.357 122.820 -0.282 0.000 1.845 136 A HA 0.102 4.422 4.320 0.000 0.000 0.215 136 A C 2.588 180.159 177.584 -0.021 0.000 1.195 136 A CA 2.193 54.215 52.037 -0.026 0.000 0.616 136 A CB -1.112 17.928 19.000 0.067 0.000 0.832 136 A HN 0.399 nan 8.150 nan 0.000 0.443 137 A N -1.191 121.643 122.820 0.023 0.000 1.940 137 A HA -0.212 4.108 4.320 0.000 0.000 0.219 137 A C 2.396 180.023 177.584 0.071 0.000 1.176 137 A CA 1.795 53.893 52.037 0.102 0.000 0.631 137 A CB -1.449 17.682 19.000 0.217 0.000 0.814 137 A HN 0.784 nan 8.150 nan 0.000 0.446 138 C N -0.668 118.551 119.300 -0.136 0.000 2.413 138 C HA -0.159 4.301 4.460 0.000 0.000 0.278 138 C C 2.765 177.611 174.990 -0.240 0.000 1.224 138 C CA 1.796 60.569 59.018 -0.409 0.000 1.732 138 C CB -1.031 26.081 27.740 -1.047 0.000 2.050 138 C HN 0.598 nan 8.230 nan 0.000 0.463 139 M N 1.462 120.899 119.600 -0.272 0.000 2.149 139 M HA -0.076 4.404 4.480 0.000 0.000 0.261 139 M C 2.477 178.721 176.300 -0.093 0.000 1.064 139 M CA 1.980 57.158 55.300 -0.203 0.000 1.102 139 M CB -2.094 30.428 32.600 -0.130 0.000 1.369 139 M HN 0.566 nan 8.290 nan 0.000 0.408 140 A N 0.561 123.354 122.820 -0.045 0.000 1.915 140 A HA -0.199 4.121 4.320 0.000 0.000 0.220 140 A C 2.285 179.864 177.584 -0.007 0.000 1.198 140 A CA 1.648 53.682 52.037 -0.005 0.000 0.647 140 A CB -0.784 18.235 19.000 0.032 0.000 0.825 140 A HN 0.400 nan 8.150 nan 0.000 0.456 141 L N -0.659 120.566 121.223 0.002 0.000 2.068 141 L HA -0.083 4.257 4.340 0.000 0.000 0.204 141 L C 2.715 179.572 176.870 -0.021 0.000 1.076 141 L CA 1.456 56.303 54.840 0.013 0.000 0.753 141 L CB -1.386 40.710 42.059 0.061 0.000 0.910 141 L HN 0.284 nan 8.230 nan 0.000 0.439 142 V N 0.693 120.570 119.914 -0.063 0.000 2.250 142 V HA -0.391 3.729 4.120 0.000 0.000 0.253 142 V C 2.387 178.449 176.094 -0.053 0.000 1.065 142 V CA 2.372 64.620 62.300 -0.087 0.000 1.039 142 V CB -0.717 31.009 31.823 -0.162 0.000 0.647 142 V HN 0.433 nan 8.190 nan 0.000 0.446 143 D N 0.460 120.833 120.400 -0.046 0.000 2.084 143 D HA -0.131 4.509 4.640 0.000 0.000 0.194 143 D C 1.849 178.139 176.300 -0.016 0.000 0.990 143 D CA 1.454 55.441 54.000 -0.021 0.000 0.826 143 D CB -0.319 40.464 40.800 -0.029 0.000 0.971 143 D HN 0.426 nan 8.370 nan 0.000 0.453 144 A N -0.450 122.357 122.820 -0.022 0.000 2.276 144 A HA 0.262 4.582 4.320 0.000 0.000 0.205 144 A C 1.918 179.498 177.584 -0.007 0.000 1.234 144 A CA 1.108 53.134 52.037 -0.018 0.000 0.797 144 A CB -1.401 17.593 19.000 -0.009 0.000 0.769 144 A HN 0.460 nan 8.150 nan 0.000 0.491 145 G N -0.708 108.089 108.800 -0.006 0.000 2.397 145 G HA2 -0.273 3.687 3.960 0.000 0.000 0.312 145 G HA3 -0.273 3.687 3.960 0.000 0.000 0.312 145 G C 0.515 175.413 174.900 -0.002 0.000 0.970 145 G CA 0.688 45.786 45.100 -0.004 0.000 0.770 145 G HN 0.662 nan 8.290 nan 0.000 0.513 146 V N 2.474 122.391 119.914 0.005 0.000 2.720 146 V HA 0.144 4.264 4.120 0.000 0.000 0.307 146 V C -0.715 175.387 176.094 0.013 0.000 1.071 146 V CA -0.470 61.837 62.300 0.013 0.000 1.199 146 V CB 0.866 32.706 31.823 0.028 0.000 0.900 146 V HN 0.330 nan 8.190 nan 0.000 0.494 147 P HA 0.155 nan 4.420 nan 0.000 0.267 147 P C -0.616 176.697 177.300 0.022 0.000 1.209 147 P CA -0.243 62.864 63.100 0.012 0.000 0.763 147 P CB 0.824 32.533 31.700 0.015 0.000 0.816 148 M N 3.265 122.876 119.600 0.018 0.000 2.762 148 M HA 0.378 4.858 4.480 0.000 0.000 0.306 148 M C 1.689 178.003 176.300 0.024 0.000 1.223 148 M CA -0.528 54.793 55.300 0.035 0.000 0.896 148 M CB 2.031 34.655 32.600 0.041 0.000 1.684 148 M HN 0.308 nan 8.290 nan 0.000 0.491 149 R N 0.217 120.737 120.500 0.033 0.000 2.194 149 R HA 0.767 5.107 4.340 0.000 0.000 0.194 149 R C 0.004 176.311 176.300 0.012 0.000 0.985 149 R CA 0.270 56.380 56.100 0.017 0.000 1.104 149 R CB 0.225 30.536 30.300 0.018 0.000 1.092 149 R HN 0.523 nan 8.270 nan 0.000 0.555 150 A N 1.024 123.866 122.820 0.037 0.000 2.564 150 A HA 0.688 5.008 4.320 0.000 0.000 0.288 150 A C -1.437 176.203 177.584 0.093 0.000 1.164 150 A CA -0.975 51.078 52.037 0.027 0.000 0.712 150 A CB 1.347 20.356 19.000 0.015 0.000 1.303 150 A HN 0.132 nan 8.150 nan 0.000 0.418 151 L N 0.438 121.700 121.223 0.066 0.000 2.330 151 L HA 0.763 5.103 4.340 0.000 0.000 0.271 151 L C -0.990 176.084 176.870 0.339 0.000 1.013 151 L CA -0.608 54.334 54.840 0.170 0.000 0.816 151 L CB 1.640 43.803 42.059 0.173 0.000 1.287 151 L HN 0.787 nan 8.230 nan 0.000 0.435 152 F N 0.586 120.751 119.950 0.359 0.000 2.540 152 F HA 0.754 5.281 4.527 -0.000 0.000 0.317 152 F C -0.289 175.743 175.800 0.387 0.000 1.104 152 F CA -1.185 57.060 58.000 0.409 0.000 0.913 152 F CB 1.067 40.191 39.000 0.207 0.000 1.170 152 F HN 0.565 nan 8.300 nan 0.000 0.450 153 C N 1.414 120.855 119.300 0.235 0.000 2.667 153 C HA 1.044 5.504 4.460 0.000 0.000 0.323 153 C C 0.149 175.074 174.990 -0.109 0.000 1.214 153 C CA -0.323 58.554 59.018 -0.234 0.000 1.721 153 C CB 1.201 28.355 27.740 -0.977 0.000 2.275 153 C HN 1.399 nan 8.230 nan 0.000 0.491 154 G N 0.825 109.549 108.800 -0.126 0.000 2.452 154 G HA2 0.739 4.699 3.960 0.000 0.000 0.324 154 G HA3 0.739 4.699 3.960 0.000 0.000 0.324 154 G C -0.934 173.913 174.900 -0.089 0.000 1.214 154 G CA -0.390 44.685 45.100 -0.041 0.000 0.947 154 G HN 1.858 nan 8.290 nan 0.000 0.478 155 V N -1.161 118.705 119.914 -0.080 0.000 2.789 155 V HA 0.949 5.069 4.120 0.000 0.000 0.311 155 V C 0.014 175.979 176.094 -0.216 0.000 1.073 155 V CA -1.102 61.131 62.300 -0.111 0.000 0.921 155 V CB 1.193 32.955 31.823 -0.101 0.000 1.009 155 V HN 1.389 nan 8.190 nan 0.000 0.426 156 A N 2.268 124.976 122.820 -0.186 0.000 2.413 156 A HA 1.019 5.339 4.320 0.000 0.000 0.307 156 A C -0.252 177.199 177.584 -0.222 0.000 1.087 156 A CA -0.143 51.754 52.037 -0.234 0.000 0.750 156 A CB 1.700 20.626 19.000 -0.123 0.000 1.296 156 A HN 2.291 nan 8.150 nan 0.000 0.423 157 C N -0.483 118.670 119.300 -0.245 0.000 2.985 157 C HA 0.963 5.423 4.460 0.000 0.000 0.314 157 C C -0.121 174.800 174.990 -0.116 0.000 1.215 157 C CA -0.267 58.646 59.018 -0.175 0.000 1.414 157 C CB 0.770 28.383 27.740 -0.213 0.000 1.842 157 C HN 1.852 nan 8.230 nan 0.000 0.477 158 A N 2.680 125.457 122.820 -0.071 0.000 2.386 158 A HA 0.881 5.201 4.320 0.000 0.000 0.311 158 A C -1.273 176.299 177.584 -0.020 0.000 1.068 158 A CA -0.509 51.507 52.037 -0.035 0.000 0.743 158 A CB 1.075 20.060 19.000 -0.025 0.000 1.258 158 A HN 0.940 nan 8.150 nan 0.000 0.429 159 L N 2.440 123.665 121.223 0.005 0.000 2.365 159 L HA 0.460 4.800 4.340 0.000 0.000 0.273 159 L C -0.773 176.111 176.870 0.022 0.000 1.000 159 L CA -0.321 54.529 54.840 0.016 0.000 0.819 159 L CB 1.804 43.886 42.059 0.039 0.000 1.284 159 L HN 1.000 nan 8.230 nan 0.000 0.418 160 D N -0.218 120.192 120.400 0.017 0.000 2.332 160 D HA 0.168 4.808 4.640 0.000 0.000 0.252 160 D C 0.873 177.185 176.300 0.021 0.000 1.050 160 D CA -0.496 53.513 54.000 0.016 0.000 0.970 160 D CB 0.931 41.735 40.800 0.008 0.000 1.141 160 D HN 0.409 nan 8.370 nan 0.000 0.485 161 S N -0.919 114.792 115.700 0.018 0.000 2.571 161 S HA -0.131 4.339 4.470 0.000 0.000 0.245 161 S C 0.173 174.782 174.600 0.016 0.000 0.976 161 S CA 0.389 58.600 58.200 0.018 0.000 0.954 161 S CB -0.437 62.771 63.200 0.013 0.000 0.756 161 S HN 0.511 nan 8.310 nan 0.000 0.535 162 D N 0.927 121.336 120.400 0.015 0.000 2.479 162 D HA 0.250 4.890 4.640 0.000 0.000 0.218 162 D C 0.916 177.224 176.300 0.014 0.000 1.177 162 D CA 0.307 54.314 54.000 0.012 0.000 0.830 162 D CB 0.321 41.125 40.800 0.008 0.000 1.014 162 D HN 0.531 nan 8.370 nan 0.000 0.503 163 G N 1.943 110.755 108.800 0.020 0.000 2.351 163 G HA2 -0.231 3.729 3.960 0.000 0.000 0.297 163 G HA3 -0.231 3.729 3.960 0.000 0.000 0.297 163 G C 0.002 174.910 174.900 0.015 0.000 1.054 163 G CA 0.255 45.369 45.100 0.023 0.000 1.123 163 G HN 0.189 nan 8.290 nan 0.000 0.512 164 T N 1.209 115.769 114.554 0.011 0.000 2.841 164 T HA 0.635 4.985 4.350 0.000 0.000 0.285 164 T C 0.356 175.054 174.700 -0.003 0.000 0.991 164 T CA -0.451 61.650 62.100 0.002 0.000 0.966 164 T CB 1.679 70.547 68.868 -0.001 0.000 0.962 164 T HN 1.008 nan 8.240 nan 0.000 0.438 165 L N 0.783 122.000 121.223 -0.010 0.000 2.342 165 L HA 1.038 5.378 4.340 0.000 0.000 0.271 165 L C -1.093 175.758 176.870 -0.031 0.000 1.008 165 L CA -1.175 53.651 54.840 -0.022 0.000 0.818 165 L CB 1.494 43.538 42.059 -0.025 0.000 1.296 165 L HN 0.307 nan 8.230 nan 0.000 0.427 166 V N 2.446 122.333 119.914 -0.044 0.000 2.962 166 V HA 0.468 4.588 4.120 0.000 0.000 0.313 166 V C -0.010 176.043 176.094 -0.069 0.000 1.099 166 V CA -0.626 61.643 62.300 -0.051 0.000 0.971 166 V CB 2.232 34.028 31.823 -0.045 0.000 1.028 166 V HN 0.676 nan 8.190 nan 0.000 0.430 167 L N 2.716 123.895 121.223 -0.073 0.000 2.292 167 L HA 0.461 4.801 4.340 0.000 0.000 0.284 167 L C 0.426 177.242 176.870 -0.090 0.000 1.065 167 L CA 0.067 54.855 54.840 -0.087 0.000 0.806 167 L CB 0.793 42.798 42.059 -0.090 0.000 1.175 167 L HN 0.937 nan 8.230 nan 0.000 0.431 168 D N 3.074 123.429 120.400 -0.075 0.000 2.848 168 D HA -0.107 4.533 4.640 0.000 0.000 0.245 168 D C -2.068 174.207 176.300 -0.041 0.000 1.122 168 D CA -0.280 53.696 54.000 -0.042 0.000 0.769 168 D CB 0.104 40.862 40.800 -0.069 0.000 1.025 168 D HN 0.249 nan 8.370 nan 0.000 0.423 169 P HA 0.005 nan 4.420 nan 0.000 0.282 169 P C 0.037 177.325 177.300 -0.021 0.000 1.294 169 P CA 0.306 63.384 63.100 -0.036 0.000 0.852 169 P CB 0.387 32.063 31.700 -0.040 0.000 1.287 170 T N -2.338 112.206 114.554 -0.017 0.000 2.853 170 T HA 0.180 4.530 4.350 0.000 0.000 0.311 170 T C 1.065 175.761 174.700 -0.007 0.000 1.307 170 T CA -0.399 61.694 62.100 -0.011 0.000 1.019 170 T CB 1.138 69.997 68.868 -0.015 0.000 1.264 170 T HN 0.166 nan 8.240 nan 0.000 0.497 171 S N 0.106 115.804 115.700 -0.004 0.000 2.419 171 S HA -0.118 4.352 4.470 0.000 0.000 0.235 171 S C 1.756 176.354 174.600 -0.003 0.000 1.019 171 S CA 1.485 59.684 58.200 -0.001 0.000 0.982 171 S CB -0.205 62.995 63.200 -0.000 0.000 0.789 171 S HN 0.555 nan 8.310 nan 0.000 0.490 172 K N 0.538 120.934 120.400 -0.006 0.000 1.995 172 K HA 0.009 4.329 4.320 0.000 0.000 0.207 172 K C 2.387 178.983 176.600 -0.006 0.000 1.041 172 K CA 0.960 57.243 56.287 -0.007 0.000 0.942 172 K CB -0.342 32.153 32.500 -0.010 0.000 0.731 172 K HN 0.041 nan 8.250 nan 0.000 0.439 173 Q N 1.493 121.287 119.800 -0.010 0.000 2.062 173 Q HA -0.206 4.134 4.340 0.000 0.000 0.209 173 Q C 1.932 177.928 176.000 -0.007 0.000 0.996 173 Q CA 1.890 57.687 55.803 -0.011 0.000 0.859 173 Q CB -0.223 28.505 28.738 -0.018 0.000 0.920 173 Q HN 0.314 nan 8.270 nan 0.000 0.415 174 E N -0.269 119.927 120.200 -0.006 0.000 2.114 174 E HA -0.266 4.084 4.350 0.000 0.000 0.199 174 E C 1.833 178.436 176.600 0.005 0.000 1.008 174 E CA 1.480 57.879 56.400 -0.001 0.000 0.810 174 E CB -0.105 29.595 29.700 -0.000 0.000 0.739 174 E HN 0.033 nan 8.360 nan 0.000 0.456 175 K N 1.161 121.563 120.400 0.004 0.000 2.243 175 K HA -0.043 4.277 4.320 0.000 0.000 0.201 175 K C 1.557 178.161 176.600 0.006 0.000 1.051 175 K CA 0.822 57.113 56.287 0.006 0.000 0.970 175 K CB 0.223 32.726 32.500 0.005 0.000 0.755 175 K HN 0.048 nan 8.250 nan 0.000 0.465 176 E N 0.083 120.285 120.200 0.003 0.000 2.338 176 E HA -0.014 4.336 4.350 0.000 0.000 0.197 176 E C 0.261 176.865 176.600 0.006 0.000 1.007 176 E CA 0.418 56.819 56.400 0.003 0.000 0.849 176 E CB 0.100 29.799 29.700 -0.001 0.000 0.774 176 E HN 0.340 nan 8.360 nan 0.000 0.506 177 A N 1.119 123.944 122.820 0.008 0.000 2.240 177 A HA 0.326 4.646 4.320 0.000 0.000 0.292 177 A C 1.075 178.673 177.584 0.023 0.000 1.121 177 A CA -0.309 51.736 52.037 0.014 0.000 0.851 177 A CB 0.514 19.521 19.000 0.012 0.000 1.167 177 A HN 0.221 nan 8.150 nan 0.000 0.503 178 R N -1.277 119.244 120.500 0.035 0.000 2.435 178 R HA 0.531 4.871 4.340 0.000 0.000 0.221 178 R C 0.151 176.495 176.300 0.073 0.000 0.885 178 R CA 0.683 56.810 56.100 0.044 0.000 1.018 178 R CB 0.450 30.773 30.300 0.040 0.000 1.259 178 R HN 0.694 nan 8.270 nan 0.000 0.597 179 A N 1.492 124.368 122.820 0.092 0.000 2.335 179 A HA 0.660 4.980 4.320 0.000 0.000 0.304 179 A C -1.107 176.534 177.584 0.095 0.000 1.118 179 A CA -0.613 51.521 52.037 0.162 0.000 0.757 179 A CB 1.995 21.130 19.000 0.226 0.000 1.188 179 A HN 0.040 nan 8.150 nan 0.000 0.460 180 V N 3.518 123.495 119.914 0.105 0.000 2.638 180 V HA 0.666 4.786 4.120 0.000 0.000 0.306 180 V C -1.082 175.032 176.094 0.034 0.000 1.052 180 V CA -0.401 61.920 62.300 0.035 0.000 0.885 180 V CB 1.448 33.287 31.823 0.027 0.000 0.999 180 V HN 0.800 nan 8.190 nan 0.000 0.424 181 L N 3.314 124.493 121.223 -0.074 0.000 2.466 181 L HA 0.820 5.160 4.340 0.000 0.000 0.258 181 L C -0.256 176.428 176.870 -0.310 0.000 0.973 181 L CA -0.315 54.456 54.840 -0.114 0.000 0.826 181 L CB 2.436 44.431 42.059 -0.105 0.000 1.372 181 L HN 0.541 nan 8.230 nan 0.000 0.409 182 T N 1.467 115.912 114.554 -0.183 0.000 2.881 182 T HA 0.720 5.070 4.350 0.000 0.000 0.290 182 T C -0.956 173.791 174.700 0.077 0.000 1.000 182 T CA -0.301 61.683 62.100 -0.192 0.000 0.978 182 T CB 0.736 69.580 68.868 -0.039 0.000 0.997 182 T HN 0.254 nan 8.240 nan 0.000 0.443 183 F N 1.313 121.267 119.950 0.006 0.000 2.508 183 F HA 0.719 5.246 4.527 -0.000 0.000 0.325 183 F C 0.485 176.307 175.800 0.036 0.000 1.090 183 F CA -1.530 56.479 58.000 0.015 0.000 0.945 183 F CB 1.544 40.547 39.000 0.005 0.000 1.156 183 F HN 0.558 nan 8.300 nan 0.000 0.463 184 A N 4.113 127.087 122.820 0.258 0.000 2.276 184 A HA 0.822 5.142 4.320 0.000 0.000 0.316 184 A C -1.107 176.604 177.584 0.211 0.000 1.229 184 A CA -0.451 51.711 52.037 0.208 0.000 0.851 184 A CB 0.602 19.681 19.000 0.132 0.000 1.165 184 A HN 0.702 nan 8.150 nan 0.000 0.513 185 L N 1.230 122.620 121.223 0.278 0.000 2.333 185 L HA 0.496 4.836 4.340 0.000 0.000 0.263 185 L C 0.013 177.136 176.870 0.422 0.000 1.014 185 L CA -0.752 54.274 54.840 0.309 0.000 0.820 185 L CB 1.386 43.636 42.059 0.317 0.000 1.352 185 L HN 0.619 nan 8.230 nan 0.000 0.421 186 D N -0.180 120.382 120.400 0.269 0.000 2.350 186 D HA 0.101 4.741 4.640 0.000 0.000 0.249 186 D C 0.853 177.085 176.300 -0.113 0.000 1.119 186 D CA 0.290 54.365 54.000 0.126 0.000 0.886 186 D CB 1.724 42.555 40.800 0.050 0.000 1.195 186 D HN 0.656 nan 8.370 nan 0.000 0.437 187 S N 2.310 117.757 115.700 -0.421 0.000 2.406 187 S HA -0.082 4.388 4.470 0.000 0.000 0.224 187 S C 1.891 176.157 174.600 -0.557 0.000 1.030 187 S CA 0.493 58.000 58.200 -1.155 0.000 0.958 187 S CB -0.119 62.594 63.200 -0.812 0.000 0.811 187 S HN 0.343 nan 8.310 nan 0.000 0.489 188 V N 2.402 122.154 119.914 -0.269 0.000 2.302 188 V HA 0.000 4.120 4.120 0.000 0.000 0.243 188 V C 2.346 178.373 176.094 -0.110 0.000 1.036 188 V CA 1.916 64.123 62.300 -0.155 0.000 1.020 188 V CB -0.490 31.280 31.823 -0.087 0.000 0.657 188 V HN 0.589 nan 8.190 nan 0.000 0.453 189 E N -1.180 118.975 120.200 -0.074 0.000 2.481 189 E HA 0.132 4.482 4.350 0.000 0.000 0.198 189 E C 1.305 177.906 176.600 0.001 0.000 1.027 189 E CA -0.088 56.293 56.400 -0.031 0.000 0.900 189 E CB 0.466 30.158 29.700 -0.014 0.000 0.993 189 E HN 0.253 nan 8.360 nan 0.000 0.482 190 R N 1.177 121.688 120.500 0.019 0.000 3.961 190 R HA -0.196 4.144 4.340 0.000 0.000 0.457 190 R C 0.035 176.395 176.300 0.100 0.000 0.854 190 R CA 1.306 57.474 56.100 0.113 0.000 1.601 190 R CB -1.708 28.646 30.300 0.090 0.000 2.259 190 R HN 0.010 nan 8.270 nan 0.000 0.486 191 K N 1.833 122.264 120.400 0.052 0.000 2.196 191 K HA -0.121 4.199 4.320 0.000 0.000 0.254 191 K C -0.040 176.591 176.600 0.051 0.000 1.303 191 K CA 0.769 57.077 56.287 0.035 0.000 1.306 191 K CB -0.555 31.957 32.500 0.019 0.000 0.803 191 K HN 0.370 nan 8.250 nan 0.000 0.469 192 L N 5.818 127.061 121.223 0.034 0.000 2.919 192 L HA -0.155 4.185 4.340 0.000 0.000 0.289 192 L C 0.543 177.427 176.870 0.024 0.000 1.050 192 L CA 0.138 54.992 54.840 0.024 0.000 1.071 192 L CB 0.120 42.133 42.059 -0.076 0.000 1.499 192 L HN 0.615 nan 8.230 nan 0.000 0.443 193 L N 6.548 127.809 121.223 0.064 0.000 2.645 193 L HA 0.227 4.567 4.340 0.000 0.000 0.235 193 L C 0.515 177.397 176.870 0.019 0.000 1.150 193 L CA -0.019 54.845 54.840 0.039 0.000 0.911 193 L CB -0.470 41.623 42.059 0.058 0.000 1.077 193 L HN 0.752 nan 8.230 nan 0.000 0.438 194 M N -0.633 118.985 119.600 0.029 0.000 3.050 194 M HA 0.141 4.621 4.480 0.000 0.000 0.210 194 M C -2.163 174.179 176.300 0.070 0.000 0.715 194 M CA -0.064 55.254 55.300 0.030 0.000 0.873 194 M CB 1.259 33.870 32.600 0.019 0.000 1.521 194 M HN -0.121 nan 8.290 nan 0.000 0.599 195 S N 1.881 117.625 115.700 0.074 0.000 2.558 195 S HA 0.813 5.283 4.470 0.000 0.000 0.277 195 S C -2.023 172.660 174.600 0.139 0.000 1.143 195 S CA 0.124 58.418 58.200 0.157 0.000 0.865 195 S CB 1.994 65.227 63.200 0.056 0.000 1.102 195 S HN 1.019 nan 8.310 nan 0.000 0.454 196 S N 1.922 117.732 115.700 0.183 0.000 2.566 196 S HA 0.822 5.292 4.470 0.000 0.000 0.273 196 S C -1.335 173.362 174.600 0.161 0.000 1.157 196 S CA -0.189 58.094 58.200 0.139 0.000 0.938 196 S CB 1.810 65.066 63.200 0.093 0.000 1.087 196 S HN 0.846 nan 8.310 nan 0.000 0.474 197 T N 3.276 117.932 114.554 0.170 0.000 2.840 197 T HA 0.569 4.919 4.350 0.000 0.000 0.317 197 T C -1.896 172.906 174.700 0.169 0.000 1.401 197 T CA -0.709 61.506 62.100 0.192 0.000 1.028 197 T CB 1.524 70.572 68.868 0.301 0.000 1.317 197 T HN 0.416 nan 8.240 nan 0.000 0.495 198 K N 0.649 121.139 120.400 0.150 0.000 2.443 198 K HA 0.872 5.192 4.320 0.000 0.000 0.252 198 K C -0.042 176.631 176.600 0.123 0.000 0.933 198 K CA -0.398 55.947 56.287 0.097 0.000 0.792 198 K CB 2.004 34.539 32.500 0.059 0.000 1.185 198 K HN 0.967 nan 8.250 nan 0.000 0.425 199 G N 0.649 109.489 108.800 0.067 0.000 2.321 199 G HA2 0.226 4.186 3.960 0.000 0.000 0.296 199 G HA3 0.226 4.186 3.960 0.000 0.000 0.296 199 G C -1.228 173.641 174.900 -0.051 0.000 1.287 199 G CA -0.973 44.176 45.100 0.081 0.000 0.846 199 G HN 0.350 nan 8.290 nan 0.000 0.508 200 L N 0.837 122.058 121.223 -0.004 0.000 3.017 200 L HA 0.330 4.670 4.340 0.000 0.000 0.255 200 L C 0.256 177.102 176.870 -0.040 0.000 1.247 200 L CA -0.585 54.221 54.840 -0.056 0.000 1.038 200 L CB -0.502 41.554 42.059 -0.005 0.000 1.380 200 L HN 0.563 nan 8.230 nan 0.000 0.548 201 Y N -0.841 119.474 120.300 0.026 0.000 2.374 201 Y HA 0.747 5.297 4.550 0.000 0.000 0.322 201 Y C 0.613 176.529 175.900 0.027 0.000 1.275 201 Y CA -1.083 57.034 58.100 0.029 0.000 1.307 201 Y CB 0.742 39.227 38.460 0.042 0.000 1.282 201 Y HN 0.086 nan 8.280 nan 0.000 0.509 202 S N -0.183 115.671 115.700 0.257 0.000 2.788 202 S HA 0.258 4.728 4.470 0.000 0.000 0.291 202 S C 0.538 175.303 174.600 0.277 0.000 1.061 202 S CA 0.170 58.468 58.200 0.164 0.000 0.923 202 S CB 0.816 64.062 63.200 0.076 0.000 1.339 202 S HN 0.839 nan 8.310 nan 0.000 0.591 203 D N 1.095 121.584 120.400 0.148 0.000 2.097 203 D HA -0.134 4.506 4.640 0.000 0.000 0.197 203 D C 2.000 178.353 176.300 0.089 0.000 0.984 203 D CA 2.678 56.747 54.000 0.114 0.000 0.826 203 D CB -1.053 39.786 40.800 0.065 0.000 0.973 203 D HN 0.707 nan 8.370 nan 0.000 0.460 204 T N -1.756 112.844 114.554 0.078 0.000 2.869 204 T HA -0.184 4.166 4.350 0.000 0.000 0.270 204 T C 1.475 176.213 174.700 0.064 0.000 1.082 204 T CA 1.381 63.516 62.100 0.058 0.000 1.123 204 T CB -0.279 68.621 68.868 0.053 0.000 0.856 204 T HN 0.314 nan 8.240 nan 0.000 0.499 205 E N 1.051 121.314 120.200 0.104 0.000 2.035 205 E HA 0.132 4.482 4.350 0.000 0.000 0.191 205 E C 2.121 178.716 176.600 -0.008 0.000 0.966 205 E CA 0.220 56.668 56.400 0.080 0.000 0.823 205 E CB -0.751 29.075 29.700 0.210 0.000 0.791 205 E HN 0.315 nan 8.360 nan 0.000 0.459 206 L N 2.349 123.560 121.223 -0.020 0.000 2.468 206 L HA -0.254 4.086 4.340 0.000 0.000 0.225 206 L C 2.426 179.264 176.870 -0.053 0.000 1.139 206 L CA 1.605 56.383 54.840 -0.103 0.000 0.792 206 L CB -0.575 41.493 42.059 0.016 0.000 0.916 206 L HN 0.241 nan 8.230 nan 0.000 0.446 207 Q N -1.852 117.941 119.800 -0.011 0.000 1.937 207 Q HA -0.209 4.131 4.340 0.000 0.000 0.198 207 Q C 1.818 177.821 176.000 0.006 0.000 0.977 207 Q CA 0.993 56.792 55.803 -0.007 0.000 0.836 207 Q CB -0.652 28.091 28.738 0.007 0.000 0.899 207 Q HN 0.432 nan 8.270 nan 0.000 0.437 208 Q N 1.641 121.451 119.800 0.016 0.000 2.002 208 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 208 Q C 2.710 178.737 176.000 0.046 0.000 0.988 208 Q CA 2.149 57.966 55.803 0.025 0.000 0.843 208 Q CB -1.682 27.068 28.738 0.020 0.000 0.908 208 Q HN 0.749 nan 8.270 nan 0.000 0.420 209 C N 0.687 120.018 119.300 0.053 0.000 2.375 209 C HA -0.167 4.293 4.460 0.000 0.000 0.274 209 C C 2.407 177.547 174.990 0.249 0.000 1.190 209 C CA 0.591 59.667 59.018 0.097 0.000 1.775 209 C CB -1.623 26.157 27.740 0.066 0.000 2.067 209 C HN 0.596 nan 8.230 nan 0.000 0.463 210 L N 3.117 124.498 121.223 0.263 0.000 1.970 210 L HA 0.048 4.388 4.340 0.000 0.000 0.212 210 L C 2.787 179.749 176.870 0.154 0.000 1.071 210 L CA 2.740 57.721 54.840 0.234 0.000 0.751 210 L CB -1.443 40.500 42.059 -0.194 0.000 0.889 210 L HN 0.362 nan 8.230 nan 0.000 0.432 211 A N -0.093 122.767 122.820 0.068 0.000 1.892 211 A HA -0.214 4.106 4.320 0.000 0.000 0.218 211 A C 2.501 180.128 177.584 0.072 0.000 1.188 211 A CA 2.702 54.771 52.037 0.052 0.000 0.631 211 A CB -1.498 17.520 19.000 0.030 0.000 0.822 211 A HN 0.728 nan 8.150 nan 0.000 0.447 212 A N -0.265 122.600 122.820 0.075 0.000 1.883 212 A HA 0.114 4.434 4.320 0.000 0.000 0.217 212 A C 2.541 180.171 177.584 0.077 0.000 1.186 212 A CA 2.379 54.452 52.037 0.060 0.000 0.624 212 A CB -1.207 17.818 19.000 0.041 0.000 0.822 212 A HN 1.300 nan 8.150 nan 0.000 0.444 213 A N -1.200 121.697 122.820 0.128 0.000 1.997 213 A HA -0.270 4.050 4.320 0.000 0.000 0.221 213 A C 2.056 179.715 177.584 0.126 0.000 1.172 213 A CA 2.236 54.358 52.037 0.141 0.000 0.645 213 A CB -0.515 18.717 19.000 0.388 0.000 0.813 213 A HN 0.563 nan 8.150 nan 0.000 0.454 214 Q N -0.477 119.398 119.800 0.125 0.000 1.975 214 Q HA -0.049 4.291 4.340 0.000 0.000 0.205 214 Q C 2.472 178.523 176.000 0.086 0.000 0.990 214 Q CA 2.209 58.077 55.803 0.109 0.000 0.845 214 Q CB -0.727 28.062 28.738 0.085 0.000 0.913 214 Q HN 0.631 nan 8.270 nan 0.000 0.420 215 A N 0.386 123.245 122.820 0.066 0.000 1.917 215 A HA -0.232 4.088 4.320 0.000 0.000 0.219 215 A C 2.227 179.855 177.584 0.074 0.000 1.182 215 A CA 2.201 54.268 52.037 0.051 0.000 0.633 215 A CB -1.190 17.837 19.000 0.045 0.000 0.819 215 A HN 0.431 nan 8.150 nan 0.000 0.448 216 A N 0.183 123.048 122.820 0.075 0.000 1.858 216 A HA -0.112 4.208 4.320 0.000 0.000 0.216 216 A C 2.576 180.190 177.584 0.050 0.000 1.190 216 A CA 2.651 54.735 52.037 0.079 0.000 0.617 216 A CB -1.210 17.800 19.000 0.018 0.000 0.827 216 A HN 1.157 nan 8.150 nan 0.000 0.443 217 S N -0.203 115.476 115.700 -0.035 0.000 2.370 217 S HA -0.325 4.145 4.470 0.000 0.000 0.226 217 S C 1.955 176.432 174.600 -0.205 0.000 1.033 217 S CA 1.727 59.767 58.200 -0.266 0.000 1.011 217 S CB -0.766 62.287 63.200 -0.244 0.000 0.852 217 S HN 0.655 nan 8.310 nan 0.000 0.457 218 Q N 0.131 119.972 119.800 0.068 0.000 2.173 218 Q HA -0.194 4.146 4.340 0.000 0.000 0.208 218 Q C 2.310 178.370 176.000 0.101 0.000 0.989 218 Q CA 1.902 57.801 55.803 0.161 0.000 0.872 218 Q CB -0.379 28.395 28.738 0.060 0.000 0.909 218 Q HN 0.703 nan 8.270 nan 0.000 0.420 219 H N -0.421 118.684 119.070 0.059 0.000 2.299 219 H HA -0.085 4.471 4.556 0.000 0.000 0.302 219 H C 2.274 177.691 175.328 0.148 0.000 1.078 219 H CA 1.559 57.664 56.048 0.095 0.000 1.323 219 H CB -0.157 29.642 29.762 0.062 0.000 1.381 219 H HN 0.084 nan 8.280 nan 0.000 0.498 220 V N 1.039 121.084 119.914 0.218 0.000 2.231 220 V HA -0.305 3.815 4.120 0.000 0.000 0.250 220 V C 2.450 178.441 176.094 -0.171 0.000 1.058 220 V CA 2.072 64.403 62.300 0.052 0.000 1.022 220 V CB -1.128 30.483 31.823 -0.353 0.000 0.640 220 V HN 0.314 nan 8.190 nan 0.000 0.445 221 F N -0.123 119.642 119.950 -0.308 0.000 2.154 221 F HA -0.261 4.266 4.527 0.000 0.000 0.301 221 F C 2.732 178.454 175.800 -0.130 0.000 1.087 221 F CA 1.600 59.361 58.000 -0.398 0.000 1.274 221 F CB -0.231 38.656 39.000 -0.190 0.000 1.009 221 F HN 0.056 nan 8.300 nan 0.000 0.485 222 R N -0.623 119.997 120.500 0.202 0.000 2.073 222 R HA -0.141 4.199 4.340 0.000 0.000 0.229 222 R C 2.090 178.543 176.300 0.255 0.000 1.120 222 R CA 1.419 57.634 56.100 0.192 0.000 0.967 222 R CB -0.698 29.701 30.300 0.165 0.000 0.862 222 R HN 0.232 nan 8.270 nan 0.000 0.436 223 F N 1.014 121.068 119.950 0.174 0.000 2.091 223 F HA -0.324 4.203 4.527 0.000 0.000 0.299 223 F C 1.654 177.617 175.800 0.271 0.000 1.103 223 F CA 1.368 59.496 58.000 0.214 0.000 1.228 223 F CB -0.569 38.585 39.000 0.256 0.000 0.984 223 F HN -0.037 nan 8.300 nan 0.000 0.477 224 Y N 1.410 121.614 120.300 -0.161 0.000 2.014 224 Y HA -0.296 4.254 4.550 0.000 0.000 0.272 224 Y C 2.743 178.504 175.900 -0.231 0.000 1.164 224 Y CA 1.952 59.877 58.100 -0.290 0.000 1.114 224 Y CB -1.529 36.907 38.460 -0.040 0.000 0.961 224 Y HN 0.121 nan 8.280 nan 0.000 0.489 225 R N -0.020 120.553 120.500 0.122 0.000 2.136 225 R HA -0.284 4.056 4.340 0.000 0.000 0.242 225 R C 2.137 178.431 176.300 -0.011 0.000 1.131 225 R CA 2.045 58.169 56.100 0.041 0.000 0.937 225 R CB -0.851 29.484 30.300 0.059 0.000 0.863 225 R HN 0.447 nan 8.270 nan 0.000 0.435 226 E N 0.534 120.738 120.200 0.005 0.000 2.033 226 E HA -0.201 4.149 4.350 0.000 0.000 0.199 226 E C 2.159 178.725 176.600 -0.056 0.000 1.011 226 E CA 2.079 58.482 56.400 0.005 0.000 0.815 226 E CB 0.013 29.757 29.700 0.074 0.000 0.755 226 E HN 0.203 nan 8.360 nan 0.000 0.451 227 S N 0.382 115.970 115.700 -0.186 0.000 2.365 227 S HA -0.192 4.278 4.470 0.000 0.000 0.225 227 S C 1.942 176.466 174.600 -0.126 0.000 1.039 227 S CA 1.298 59.369 58.200 -0.215 0.000 1.033 227 S CB -0.351 62.550 63.200 -0.499 0.000 0.887 227 S HN 0.258 nan 8.310 nan 0.000 0.447 228 L N 1.364 122.506 121.223 -0.135 0.000 2.261 228 L HA -0.171 4.169 4.340 0.000 0.000 0.216 228 L C 2.598 179.453 176.870 -0.025 0.000 1.114 228 L CA 1.026 55.811 54.840 -0.091 0.000 0.777 228 L CB -0.633 41.347 42.059 -0.132 0.000 0.910 228 L HN 0.389 nan 8.230 nan 0.000 0.440 229 Q N -0.511 119.278 119.800 -0.019 0.000 2.167 229 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 229 Q C 2.297 178.325 176.000 0.048 0.000 0.970 229 Q CA 0.745 56.560 55.803 0.020 0.000 0.855 229 Q CB -0.030 28.717 28.738 0.014 0.000 0.911 229 Q HN 0.452 nan 8.270 nan 0.000 0.438 230 R N 0.952 121.467 120.500 0.024 0.000 2.070 230 R HA -0.074 4.266 4.340 0.000 0.000 0.232 230 R C 2.154 178.481 176.300 0.046 0.000 1.138 230 R CA 1.166 57.281 56.100 0.025 0.000 0.936 230 R CB -0.695 29.607 30.300 0.002 0.000 0.839 230 R HN 0.263 nan 8.270 nan 0.000 0.429 231 R N 0.409 120.950 120.500 0.069 0.000 2.096 231 R HA -0.164 4.176 4.340 0.000 0.000 0.240 231 R C 2.100 178.458 176.300 0.097 0.000 1.139 231 R CA 1.491 57.649 56.100 0.097 0.000 0.952 231 R CB -1.151 29.254 30.300 0.174 0.000 0.854 231 R HN 0.353 nan 8.270 nan 0.000 0.436 232 Y N 1.792 122.070 120.300 -0.037 0.000 2.502 232 Y HA 0.130 4.680 4.550 -0.000 0.000 0.295 232 Y C 2.044 177.930 175.900 -0.022 0.000 1.193 232 Y CA -0.384 57.699 58.100 -0.029 0.000 1.295 232 Y CB -0.172 38.270 38.460 -0.029 0.000 1.059 232 Y HN 0.013 nan 8.280 nan 0.000 0.514 233 S N 0.219 115.962 115.700 0.071 0.000 2.434 233 S HA -0.244 4.226 4.470 0.000 0.000 0.243 233 S C 1.424 176.029 174.600 0.008 0.000 1.045 233 S CA 1.802 60.022 58.200 0.033 0.000 1.019 233 S CB -0.162 63.047 63.200 0.015 0.000 0.811 233 S HN 0.501 nan 8.310 nan 0.000 0.485 234 K N -0.157 120.227 120.400 -0.027 0.000 2.609 234 K HA 0.235 4.555 4.320 0.000 0.000 0.195 234 K C 0.031 176.588 176.600 -0.071 0.000 1.144 234 K CA -0.069 56.195 56.287 -0.038 0.000 1.084 234 K CB 1.031 33.506 32.500 -0.040 0.000 0.877 234 K HN 0.136 nan 8.250 nan 0.000 0.540 235 S N 0.000 115.635 115.700 -0.108 0.000 2.498 235 S HA 0.000 4.470 4.470 0.000 0.000 0.327 235 S CA 0.000 58.096 58.200 -0.173 0.000 1.107 235 S CB 0.000 62.927 63.200 -0.456 0.000 0.593 235 S HN 0.000 nan 8.310 nan 0.000 0.517