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 2dsc_1_B DATA FIRST_RESID 14 DATA SEQUENCE KQYIISEELI SEGKWVKLEK TTYMDPTGKT RTWESVKRTT RKEQTADGVA DATA SEQUENCE VIPVLQRTLH YECIVLVKQF RPPMGGYCIE FPAGLIDDGE TPEAAALREL DATA SEQUENCE EEETGYKGDI AECSPAVCMD PGLSNCTIHI VTVTINGDDA ENARPKPKPG DATA SEQUENCE DGEFVEVISL PKNDLLQRLD ALVAEEHLTV DARVYSYALA LKHAN 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.699 176.600 0.165 0.000 0.988 14 K CA 0.000 56.360 56.287 0.121 0.000 0.838 14 K CB 0.000 32.544 32.500 0.073 0.000 1.064 15 Q N 0.555 120.426 119.800 0.119 0.000 2.222 15 Q HA 0.404 4.744 4.340 0.000 0.000 0.252 15 Q C -1.137 174.956 176.000 0.155 0.000 0.926 15 Q CA -0.833 55.006 55.803 0.060 0.000 0.899 15 Q CB 1.393 30.155 28.738 0.040 0.000 1.250 15 Q HN 0.198 nan 8.270 nan 0.000 0.441 16 Y N -1.840 118.505 120.300 0.076 0.000 2.689 16 Y HA 0.506 5.056 4.550 0.000 0.000 0.333 16 Y C -1.274 174.681 175.900 0.091 0.000 1.208 16 Y CA -1.582 56.549 58.100 0.051 0.000 1.055 16 Y CB 0.631 39.111 38.460 0.032 0.000 1.304 16 Y HN 0.322 nan 8.280 nan 0.000 0.455 17 I N 2.968 123.700 120.570 0.269 0.000 2.441 17 I HA 0.189 4.359 4.170 0.000 0.000 0.287 17 I C 0.729 176.999 176.117 0.256 0.000 1.049 17 I CA -0.119 61.297 61.300 0.194 0.000 1.381 17 I CB 0.855 38.928 38.000 0.123 0.000 1.409 17 I HN 0.869 nan 8.210 nan 0.000 0.523 18 I N 3.499 124.170 120.570 0.168 0.000 2.810 18 I HA -0.027 4.143 4.170 0.000 0.000 0.262 18 I C 0.664 176.851 176.117 0.116 0.000 1.131 18 I CA 0.656 62.050 61.300 0.157 0.000 1.453 18 I CB 0.336 38.383 38.000 0.077 0.000 1.161 18 I HN 0.764 nan 8.210 nan 0.000 0.444 19 S N -0.272 115.488 115.700 0.101 0.000 2.595 19 S HA 0.436 4.906 4.470 0.000 0.000 0.270 19 S C -1.077 173.572 174.600 0.082 0.000 1.145 19 S CA -0.930 57.318 58.200 0.080 0.000 0.825 19 S CB 2.109 65.347 63.200 0.063 0.000 1.107 19 S HN 0.105 nan 8.310 nan 0.000 0.461 20 E N 0.526 120.766 120.200 0.068 0.000 2.279 20 E HA 0.306 4.656 4.350 0.000 0.000 0.252 20 E C -1.417 175.216 176.600 0.054 0.000 0.894 20 E CA -0.281 56.159 56.400 0.067 0.000 0.785 20 E CB 1.726 31.462 29.700 0.060 0.000 1.237 20 E HN 0.604 nan 8.360 nan 0.000 0.418 21 E N 4.406 124.640 120.200 0.055 0.000 2.130 21 E HA 0.113 4.463 4.350 0.000 0.000 0.284 21 E C -0.464 176.160 176.600 0.040 0.000 1.018 21 E CA -0.632 55.794 56.400 0.043 0.000 0.817 21 E CB 0.836 30.560 29.700 0.040 0.000 1.078 21 E HN 0.357 nan 8.360 nan 0.000 0.396 22 L N 6.763 128.005 121.223 0.032 0.000 2.499 22 L HA 0.024 4.364 4.340 0.000 0.000 0.273 22 L C 0.464 177.350 176.870 0.026 0.000 1.195 22 L CA 0.873 55.730 54.840 0.029 0.000 0.882 22 L CB 0.434 42.507 42.059 0.022 0.000 1.133 22 L HN 0.834 nan 8.230 nan 0.000 0.483 23 I N 2.808 123.394 120.570 0.027 0.000 3.039 23 I HA 0.056 4.226 4.170 0.000 0.000 0.270 23 I C 0.538 176.667 176.117 0.019 0.000 1.150 23 I CA 0.340 61.654 61.300 0.022 0.000 1.448 23 I CB 0.529 38.543 38.000 0.023 0.000 1.197 23 I HN 0.683 nan 8.210 nan 0.000 0.450 24 S N 0.511 116.224 115.700 0.022 0.000 2.563 24 S HA 0.284 4.754 4.470 0.000 0.000 0.279 24 S C -1.409 173.205 174.600 0.023 0.000 1.155 24 S CA -0.604 57.608 58.200 0.020 0.000 0.928 24 S CB 1.414 64.626 63.200 0.020 0.000 1.107 24 S HN 0.252 nan 8.310 nan 0.000 0.462 25 E N 3.163 123.373 120.200 0.018 0.000 2.224 25 E HA 0.659 5.009 4.350 0.000 0.000 0.265 25 E C 0.158 176.766 176.600 0.012 0.000 0.878 25 E CA -0.726 55.684 56.400 0.016 0.000 0.759 25 E CB 1.452 31.156 29.700 0.006 0.000 1.164 25 E HN 0.711 nan 8.360 nan 0.000 0.414 26 G N 2.483 111.297 108.800 0.023 0.000 2.795 26 G HA2 0.112 4.072 3.960 0.000 0.000 0.267 26 G HA3 0.112 4.072 3.960 0.000 0.000 0.267 26 G C 0.324 175.206 174.900 -0.030 0.000 1.362 26 G CA -0.431 44.684 45.100 0.024 0.000 1.048 26 G HN 0.594 nan 8.290 nan 0.000 0.547 27 K N -1.529 118.827 120.400 -0.075 0.000 2.296 27 K HA 0.030 4.351 4.320 0.000 0.000 0.200 27 K C 1.305 177.587 176.600 -0.530 0.000 1.048 27 K CA 0.940 57.026 56.287 -0.334 0.000 0.966 27 K CB -0.007 32.232 32.500 -0.434 0.000 0.754 27 K HN 0.626 nan 8.250 nan 0.000 0.466 28 W N -0.531 120.777 121.300 0.012 0.000 2.942 28 W HA 0.228 4.888 4.660 0.000 0.000 0.260 28 W C -0.234 176.292 176.519 0.012 0.000 1.101 28 W CA -0.526 56.826 57.345 0.012 0.000 1.436 28 W CB 0.851 30.318 29.460 0.012 0.000 0.883 28 W HN -0.332 nan 8.180 nan 0.000 0.646 29 V N 1.718 121.763 119.914 0.218 0.000 2.962 29 V HA 0.504 4.624 4.120 0.000 0.000 0.313 29 V C -0.341 175.802 176.094 0.083 0.000 1.099 29 V CA -1.325 61.056 62.300 0.135 0.000 0.971 29 V CB 2.006 33.904 31.823 0.124 0.000 1.028 29 V HN -0.035 nan 8.190 nan 0.000 0.430 30 K N 2.554 122.993 120.400 0.064 0.000 2.477 30 K HA 0.883 5.203 4.320 0.000 0.000 0.255 30 K C -1.758 174.870 176.600 0.048 0.000 0.952 30 K CA -0.886 55.429 56.287 0.047 0.000 0.826 30 K CB 2.728 35.250 32.500 0.037 0.000 1.331 30 K HN 0.459 nan 8.250 nan 0.000 0.437 31 L N 1.399 122.647 121.223 0.042 0.000 2.346 31 L HA 0.510 4.850 4.340 0.000 0.000 0.276 31 L C -1.185 175.710 176.870 0.043 0.000 1.006 31 L CA 0.150 55.016 54.840 0.043 0.000 0.817 31 L CB 1.540 43.619 42.059 0.034 0.000 1.272 31 L HN 0.946 nan 8.230 nan 0.000 0.421 32 E N 2.839 123.071 120.200 0.054 0.000 2.413 32 E HA 0.381 4.731 4.350 0.000 0.000 0.277 32 E C -1.670 174.974 176.600 0.074 0.000 0.958 32 E CA -1.118 55.317 56.400 0.057 0.000 0.779 32 E CB 1.797 31.531 29.700 0.057 0.000 1.278 32 E HN 0.499 nan 8.360 nan 0.000 0.456 33 K N 1.417 121.859 120.400 0.070 0.000 2.253 33 K HA 0.264 4.584 4.320 0.000 0.000 0.277 33 K C -1.124 175.545 176.600 0.114 0.000 1.053 33 K CA -0.168 56.172 56.287 0.088 0.000 0.892 33 K CB 1.259 33.796 32.500 0.062 0.000 1.102 33 K HN 0.513 nan 8.250 nan 0.000 0.469 34 T N 3.124 117.781 114.554 0.171 0.000 2.837 34 T HA 0.249 4.599 4.350 0.000 0.000 0.285 34 T C -0.594 174.254 174.700 0.246 0.000 0.984 34 T CA -0.434 61.781 62.100 0.192 0.000 1.049 34 T CB 1.438 70.428 68.868 0.203 0.000 0.947 34 T HN 0.515 nan 8.240 nan 0.000 0.472 35 T N 4.003 118.674 114.554 0.195 0.000 2.792 35 T HA 0.617 4.967 4.350 0.000 0.000 0.280 35 T C -0.981 173.831 174.700 0.187 0.000 0.990 35 T CA -0.641 61.551 62.100 0.153 0.000 0.960 35 T CB 0.335 69.241 68.868 0.063 0.000 0.939 35 T HN 0.629 nan 8.240 nan 0.000 0.439 36 Y N 0.916 121.199 120.300 -0.029 0.000 2.638 36 Y HA 0.859 5.409 4.550 0.000 0.000 0.339 36 Y C -0.853 174.932 175.900 -0.191 0.000 1.084 36 Y CA -1.943 56.087 58.100 -0.117 0.000 1.068 36 Y CB 1.450 39.844 38.460 -0.110 0.000 1.294 36 Y HN 0.454 nan 8.280 nan 0.000 0.480 37 M N 3.783 123.182 119.600 -0.335 0.000 2.180 37 M HA 0.291 4.771 4.480 0.000 0.000 0.350 37 M C -1.037 175.122 176.300 -0.235 0.000 1.125 37 M CA -0.537 54.503 55.300 -0.435 0.000 1.031 37 M CB 0.433 32.570 32.600 -0.771 0.000 1.623 37 M HN 0.853 nan 8.290 nan 0.000 0.451 38 D N 5.316 125.601 120.400 -0.192 0.000 2.447 38 D HA 0.388 5.028 4.640 0.000 0.000 0.265 38 D C -2.193 174.086 176.300 -0.034 0.000 1.250 38 D CA -1.552 52.424 54.000 -0.041 0.000 1.046 38 D CB -0.382 40.397 40.800 -0.035 0.000 1.095 38 D HN 0.370 nan 8.370 nan 0.000 0.555 39 P HA -0.035 nan 4.420 nan 0.000 0.221 39 P C 0.930 178.232 177.300 0.003 0.000 1.150 39 P CA 1.774 64.880 63.100 0.010 0.000 0.800 39 P CB -0.111 31.600 31.700 0.019 0.000 0.787 40 T N -5.447 109.102 114.554 -0.009 0.000 3.129 40 T HA 0.328 4.678 4.350 0.000 0.000 0.251 40 T C 1.496 176.186 174.700 -0.018 0.000 1.117 40 T CA 0.405 62.500 62.100 -0.009 0.000 1.034 40 T CB -0.875 67.986 68.868 -0.011 0.000 0.968 40 T HN 0.213 nan 8.240 nan 0.000 0.526 41 G N 1.222 110.004 108.800 -0.030 0.000 2.159 41 G HA2 -0.272 3.688 3.960 0.000 0.000 0.256 41 G HA3 -0.272 3.688 3.960 0.000 0.000 0.256 41 G C -0.063 174.800 174.900 -0.062 0.000 0.977 41 G CA 0.320 45.399 45.100 -0.035 0.000 0.652 41 G HN 0.834 nan 8.290 nan 0.000 0.531 42 K N 0.405 120.757 120.400 -0.080 0.000 2.118 42 K HA 0.566 4.886 4.320 0.000 0.000 0.264 42 K C -0.199 176.299 176.600 -0.170 0.000 1.000 42 K CA -0.211 56.017 56.287 -0.098 0.000 0.929 42 K CB 0.691 33.142 32.500 -0.081 0.000 1.021 42 K HN 0.012 nan 8.250 nan 0.000 0.463 43 T N 2.816 117.270 114.554 -0.167 0.000 2.837 43 T HA 0.401 4.751 4.350 0.000 0.000 0.285 43 T C -0.654 173.879 174.700 -0.278 0.000 0.984 43 T CA -0.411 61.551 62.100 -0.230 0.000 1.049 43 T CB 0.615 69.398 68.868 -0.140 0.000 0.947 43 T HN 0.536 nan 8.240 nan 0.000 0.472 44 R N 0.851 121.059 120.500 -0.487 0.000 2.808 44 R HA 0.670 5.010 4.340 0.000 0.000 0.272 44 R C -0.458 175.666 176.300 -0.294 0.000 0.995 44 R CA -0.945 54.895 56.100 -0.433 0.000 0.917 44 R CB 1.994 31.950 30.300 -0.574 0.000 1.217 44 R HN 0.729 nan 8.270 nan 0.000 0.471 45 T N -2.563 112.019 114.554 0.047 0.000 2.942 45 T HA 0.627 4.977 4.350 0.000 0.000 0.289 45 T C -0.966 174.023 174.700 0.482 0.000 1.044 45 T CA -0.735 61.506 62.100 0.235 0.000 1.023 45 T CB 2.168 71.104 68.868 0.113 0.000 1.123 45 T HN 0.559 nan 8.240 nan 0.000 0.512 46 W N 0.477 121.885 121.300 0.180 0.000 3.363 46 W HA 0.376 5.036 4.660 -0.000 0.000 0.306 46 W C -1.743 174.813 176.519 0.061 0.000 1.253 46 W CA -0.605 56.810 57.345 0.117 0.000 1.195 46 W CB 1.869 31.378 29.460 0.082 0.000 1.366 46 W HN 0.905 nan 8.180 nan 0.000 0.551 47 E N 2.570 122.749 120.200 -0.035 0.000 2.115 47 E HA 0.369 4.719 4.350 0.000 0.000 0.282 47 E C -0.520 176.186 176.600 0.176 0.000 0.987 47 E CA 0.020 56.439 56.400 0.032 0.000 0.797 47 E CB 1.492 31.141 29.700 -0.085 0.000 1.086 47 E HN 0.130 nan 8.360 nan 0.000 0.397 48 S N 1.635 117.456 115.700 0.201 0.000 2.532 48 S HA 0.511 4.981 4.470 0.000 0.000 0.301 48 S C -0.420 174.246 174.600 0.111 0.000 1.083 48 S CA -0.814 57.504 58.200 0.197 0.000 1.025 48 S CB 1.838 65.144 63.200 0.176 0.000 1.056 48 S HN 0.195 nan 8.310 nan 0.000 0.494 49 V N 2.358 122.330 119.914 0.096 0.000 2.667 49 V HA 0.613 4.733 4.120 0.000 0.000 0.308 49 V C -0.355 175.775 176.094 0.060 0.000 1.048 49 V CA -0.628 61.714 62.300 0.069 0.000 0.928 49 V CB 1.797 33.657 31.823 0.061 0.000 1.004 49 V HN 0.798 nan 8.190 nan 0.000 0.444 50 K N 2.532 122.966 120.400 0.056 0.000 2.523 50 K HA 0.537 4.857 4.320 0.000 0.000 0.257 50 K C -1.102 175.535 176.600 0.062 0.000 0.932 50 K CA -0.937 55.382 56.287 0.052 0.000 0.812 50 K CB 2.868 35.395 32.500 0.045 0.000 1.326 50 K HN 0.520 nan 8.250 nan 0.000 0.433 51 R N 0.706 121.247 120.500 0.067 0.000 2.390 51 R HA 0.078 4.418 4.340 0.000 0.000 0.291 51 R C 1.126 177.474 176.300 0.080 0.000 1.070 51 R CA 0.040 56.196 56.100 0.095 0.000 1.014 51 R CB 0.685 31.046 30.300 0.102 0.000 1.007 51 R HN 0.771 nan 8.270 nan 0.000 0.466 52 T N -2.881 111.724 114.554 0.084 0.000 3.088 52 T HA -0.092 4.258 4.350 0.000 0.000 0.259 52 T C 1.474 176.189 174.700 0.026 0.000 1.122 52 T CA 0.981 63.102 62.100 0.034 0.000 1.095 52 T CB -0.060 68.802 68.868 -0.010 0.000 0.930 52 T HN 0.681 nan 8.240 nan 0.000 0.508 53 T N -0.879 113.720 114.554 0.076 0.000 3.144 53 T HA 0.247 4.598 4.350 0.000 0.000 0.249 53 T C 0.629 175.370 174.700 0.068 0.000 1.089 53 T CA -0.654 61.494 62.100 0.079 0.000 0.989 53 T CB -0.287 68.690 68.868 0.182 0.000 0.992 53 T HN 0.407 nan 8.240 nan 0.000 0.540 54 R N 1.269 121.803 120.500 0.056 0.000 2.298 54 R HA 0.473 4.813 4.340 0.000 0.000 0.310 54 R C -0.554 175.765 176.300 0.033 0.000 1.068 54 R CA -0.409 55.718 56.100 0.046 0.000 0.957 54 R CB 0.455 30.781 30.300 0.042 0.000 1.003 54 R HN 0.061 nan 8.270 nan 0.000 0.454 55 K N 2.381 122.800 120.400 0.033 0.000 2.267 55 K HA 0.200 4.520 4.320 0.000 0.000 0.236 55 K C -0.381 176.234 176.600 0.024 0.000 1.030 55 K CA -0.598 55.704 56.287 0.025 0.000 0.930 55 K CB 0.897 33.412 32.500 0.025 0.000 1.182 55 K HN 0.450 nan 8.250 nan 0.000 0.474 56 E N 1.688 121.901 120.200 0.020 0.000 2.422 56 E HA -0.022 4.328 4.350 0.000 0.000 0.267 56 E C -0.035 176.579 176.600 0.024 0.000 1.466 56 E CA -0.141 56.271 56.400 0.020 0.000 1.767 56 E CB -0.165 29.544 29.700 0.015 0.000 1.471 56 E HN 0.381 nan 8.360 nan 0.000 0.446 57 Q N -1.267 118.551 119.800 0.031 0.000 3.014 57 Q HA 0.167 4.507 4.340 0.000 0.000 0.208 57 Q C 1.321 177.353 176.000 0.053 0.000 1.154 57 Q CA 0.260 56.086 55.803 0.038 0.000 0.459 57 Q CB -0.339 28.424 28.738 0.042 0.000 5.395 57 Q HN 0.113 nan 8.270 nan 0.000 0.328 58 T N -1.691 112.912 114.554 0.082 0.000 3.033 58 T HA 0.469 4.819 4.350 0.000 0.000 0.248 58 T C 0.129 174.908 174.700 0.132 0.000 1.040 58 T CA 0.603 62.790 62.100 0.144 0.000 1.133 58 T CB 0.037 69.042 68.868 0.228 0.000 0.895 58 T HN 0.694 nan 8.240 nan 0.000 0.465 59 A N 0.033 122.920 122.820 0.112 0.000 2.566 59 A HA 0.548 4.868 4.320 0.000 0.000 0.290 59 A C -0.258 177.360 177.584 0.057 0.000 1.071 59 A CA -0.127 51.938 52.037 0.045 0.000 0.658 59 A CB 0.130 19.116 19.000 -0.024 0.000 1.285 59 A HN 0.140 nan 8.150 nan 0.000 0.427 60 D N -0.265 120.156 120.400 0.034 0.000 2.178 60 D HA 0.333 4.973 4.640 0.000 0.000 0.201 60 D C 1.058 177.390 176.300 0.053 0.000 0.980 60 D CA 2.598 56.624 54.000 0.044 0.000 0.842 60 D CB 0.201 41.023 40.800 0.036 0.000 0.948 60 D HN 0.999 nan 8.370 nan 0.000 0.472 61 G N -1.524 107.310 108.800 0.057 0.000 2.494 61 G HA2 0.479 4.439 3.960 0.000 0.000 0.308 61 G HA3 0.479 4.439 3.960 0.000 0.000 0.308 61 G C -1.684 173.265 174.900 0.081 0.000 1.263 61 G CA -0.230 44.908 45.100 0.063 0.000 0.840 61 G HN 0.303 nan 8.290 nan 0.000 0.479 62 V N -3.187 116.767 119.914 0.066 0.000 3.078 62 V HA 0.987 5.107 4.120 0.000 0.000 0.311 62 V C -0.198 175.921 176.094 0.042 0.000 1.138 62 V CA -0.510 61.831 62.300 0.068 0.000 1.007 62 V CB 1.352 33.209 31.823 0.057 0.000 1.045 62 V HN 2.263 nan 8.190 nan 0.000 0.432 63 A N 2.403 125.239 122.820 0.026 0.000 2.371 63 A HA 0.896 5.216 4.320 0.000 0.000 0.311 63 A C -0.838 176.703 177.584 -0.071 0.000 1.068 63 A CA -0.704 51.343 52.037 0.018 0.000 0.744 63 A CB 1.876 20.912 19.000 0.060 0.000 1.239 63 A HN 1.459 nan 8.150 nan 0.000 0.435 64 V N 3.265 123.130 119.914 -0.082 0.000 2.398 64 V HA 0.372 4.492 4.120 0.000 0.000 0.286 64 V C -0.181 175.702 176.094 -0.352 0.000 1.026 64 V CA -0.222 61.979 62.300 -0.165 0.000 0.868 64 V CB 1.399 33.181 31.823 -0.069 0.000 0.982 64 V HN 0.734 nan 8.190 nan 0.000 0.443 65 I N 7.376 127.627 120.570 -0.530 0.000 2.310 65 I HA 0.314 4.484 4.170 0.000 0.000 0.287 65 I C -2.449 173.474 176.117 -0.324 0.000 1.073 65 I CA -1.669 59.184 61.300 -0.744 0.000 1.216 65 I CB 1.620 39.058 38.000 -0.936 0.000 1.415 65 I HN 0.440 nan 8.210 nan 0.000 0.480 66 P HA 0.225 nan 4.420 nan 0.000 0.297 66 P C -0.566 176.672 177.300 -0.103 0.000 1.342 66 P CA -0.397 62.635 63.100 -0.113 0.000 0.801 66 P CB 1.403 33.067 31.700 -0.060 0.000 0.920 67 V N 5.359 125.213 119.914 -0.100 0.000 2.318 67 V HA 0.171 4.291 4.120 0.000 0.000 0.271 67 V C 0.350 176.380 176.094 -0.107 0.000 1.030 67 V CA -0.747 61.511 62.300 -0.069 0.000 0.844 67 V CB 1.031 32.838 31.823 -0.027 0.000 1.015 67 V HN 0.400 nan 8.190 nan 0.000 0.460 68 L N 6.288 127.428 121.223 -0.137 0.000 2.325 68 L HA 0.380 4.720 4.340 0.000 0.000 0.284 68 L C 0.150 176.957 176.870 -0.104 0.000 1.089 68 L CA 0.581 55.302 54.840 -0.198 0.000 0.836 68 L CB 0.561 42.458 42.059 -0.270 0.000 1.184 68 L HN 0.690 nan 8.230 nan 0.000 0.444 69 Q N 5.470 125.213 119.800 -0.095 0.000 2.316 69 Q HA 0.670 5.010 4.340 0.000 0.000 0.264 69 Q C -0.857 175.102 176.000 -0.068 0.000 0.987 69 Q CA -0.679 55.093 55.803 -0.052 0.000 0.852 69 Q CB 2.078 30.796 28.738 -0.034 0.000 1.287 69 Q HN 0.515 nan 8.270 nan 0.000 0.448 70 R N 0.622 121.086 120.500 -0.061 0.000 2.564 70 R HA 0.306 4.646 4.340 0.000 0.000 0.284 70 R C -0.775 175.525 176.300 -0.001 0.000 1.031 70 R CA -0.511 55.523 56.100 -0.111 0.000 0.904 70 R CB 2.152 32.237 30.300 -0.359 0.000 1.199 70 R HN 0.486 nan 8.270 nan 0.000 0.443 71 T N 2.819 117.386 114.554 0.022 0.000 2.940 71 T HA 0.132 4.482 4.350 0.000 0.000 0.309 71 T C 1.039 175.849 174.700 0.182 0.000 1.056 71 T CA 0.472 62.612 62.100 0.067 0.000 1.137 71 T CB 0.109 69.000 68.868 0.037 0.000 0.976 71 T HN 0.647 nan 8.240 nan 0.000 0.547 72 L N 2.731 124.004 121.223 0.084 0.000 4.496 72 L HA -0.197 4.143 4.340 0.000 0.000 0.419 72 L C 0.314 177.122 176.870 -0.103 0.000 1.139 72 L CA 0.644 55.482 54.840 -0.002 0.000 0.975 72 L CB -2.252 39.801 42.059 -0.010 0.000 2.099 72 L HN 0.805 nan 8.230 nan 0.000 0.818 73 H N -2.294 116.713 119.070 -0.105 0.000 2.865 73 H HA 0.436 4.992 4.556 0.000 0.000 0.372 73 H C -0.623 174.648 175.328 -0.095 0.000 1.173 73 H CA -0.747 55.242 56.048 -0.099 0.000 1.147 73 H CB 1.401 31.155 29.762 -0.013 0.000 1.805 73 H HN -0.125 nan 8.280 nan 0.000 0.553 74 Y N 0.945 121.316 120.300 0.118 0.000 2.357 74 Y HA 0.016 4.566 4.550 -0.000 0.000 0.340 74 Y C 1.162 177.102 175.900 0.067 0.000 1.260 74 Y CA -0.084 58.056 58.100 0.067 0.000 1.425 74 Y CB 0.639 39.126 38.460 0.044 0.000 1.326 74 Y HN 0.466 nan 8.280 nan 0.000 0.580 75 E N 0.547 120.881 120.200 0.224 0.000 2.392 75 E HA 0.260 4.610 4.350 0.000 0.000 0.259 75 E C -1.089 175.573 176.600 0.103 0.000 1.108 75 E CA -0.340 56.131 56.400 0.118 0.000 0.916 75 E CB 0.671 30.424 29.700 0.087 0.000 0.989 75 E HN 0.433 nan 8.360 nan 0.000 0.432 76 C N 2.017 121.346 119.300 0.050 0.000 2.634 76 C HA 0.480 4.940 4.460 0.000 0.000 0.313 76 C C -0.542 174.458 174.990 0.017 0.000 1.198 76 C CA -0.809 58.231 59.018 0.036 0.000 1.605 76 C CB 0.678 28.431 27.740 0.022 0.000 2.196 76 C HN 0.556 nan 8.230 nan 0.000 0.486 77 I N 3.235 123.828 120.570 0.039 0.000 2.339 77 I HA 0.297 4.467 4.170 0.000 0.000 0.290 77 I C -0.057 176.088 176.117 0.046 0.000 0.994 77 I CA -0.209 61.121 61.300 0.049 0.000 1.191 77 I CB 1.279 39.340 38.000 0.102 0.000 1.343 77 I HN 0.331 nan 8.210 nan 0.000 0.458 78 V N 7.845 127.780 119.914 0.036 0.000 2.432 78 V HA 0.388 4.508 4.120 0.000 0.000 0.271 78 V C 0.414 176.572 176.094 0.107 0.000 1.046 78 V CA -0.298 62.043 62.300 0.068 0.000 0.945 78 V CB 1.091 32.952 31.823 0.064 0.000 0.992 78 V HN 0.473 nan 8.190 nan 0.000 0.471 79 L N 5.226 126.501 121.223 0.087 0.000 2.283 79 L HA 0.851 5.191 4.340 0.000 0.000 0.259 79 L C -0.474 176.434 176.870 0.063 0.000 1.027 79 L CA -1.137 53.743 54.840 0.066 0.000 0.828 79 L CB 2.332 44.388 42.059 -0.005 0.000 1.380 79 L HN 0.535 nan 8.230 nan 0.000 0.425 80 V N -1.211 118.732 119.914 0.049 0.000 2.823 80 V HA 0.636 4.756 4.120 0.000 0.000 0.312 80 V C -0.861 175.262 176.094 0.048 0.000 1.072 80 V CA -0.808 61.526 62.300 0.055 0.000 0.937 80 V CB 1.742 33.602 31.823 0.061 0.000 1.013 80 V HN 0.765 nan 8.190 nan 0.000 0.430 81 K N 3.421 123.865 120.400 0.074 0.000 2.345 81 K HA 0.740 5.060 4.320 0.000 0.000 0.255 81 K C -0.905 175.802 176.600 0.179 0.000 0.934 81 K CA -0.440 55.913 56.287 0.109 0.000 0.801 81 K CB 1.800 34.359 32.500 0.099 0.000 1.137 81 K HN 1.105 nan 8.250 nan 0.000 0.424 82 Q N 3.175 123.095 119.800 0.201 0.000 2.578 82 Q HA 0.246 4.586 4.340 0.000 0.000 0.284 82 Q C -1.555 174.455 176.000 0.016 0.000 0.960 82 Q CA -0.966 54.956 55.803 0.199 0.000 0.809 82 Q CB 0.819 29.625 28.738 0.114 0.000 1.462 82 Q HN 0.493 nan 8.270 nan 0.000 0.392 83 F N 1.899 121.613 119.950 -0.393 0.000 2.456 83 F HA 0.415 4.942 4.527 0.000 0.000 0.358 83 F C -0.472 175.144 175.800 -0.308 0.000 1.095 83 F CA -0.144 57.424 58.000 -0.720 0.000 1.216 83 F CB 0.750 39.267 39.000 -0.805 0.000 1.125 83 F HN 0.403 nan 8.300 nan 0.000 0.549 84 R N 7.685 127.666 120.500 -0.866 0.000 2.358 84 R HA 0.240 4.580 4.340 0.000 0.000 0.309 84 R C -2.058 173.775 176.300 -0.777 0.000 1.026 84 R CA -2.094 53.659 56.100 -0.578 0.000 0.909 84 R CB 0.980 31.068 30.300 -0.353 0.000 1.153 84 R HN 0.410 nan 8.270 nan 0.000 0.515 85 P HA -0.168 nan 4.420 nan 0.000 0.217 85 P C -1.274 175.879 177.300 -0.244 0.000 1.158 85 P CA 1.568 64.483 63.100 -0.309 0.000 0.887 85 P CB -0.303 31.357 31.700 -0.066 0.000 0.792 86 P HA -0.091 nan 4.420 nan 0.000 0.218 86 P C 1.478 178.692 177.300 -0.144 0.000 1.148 86 P CA 1.433 64.455 63.100 -0.130 0.000 0.822 86 P CB -0.459 31.178 31.700 -0.104 0.000 0.784 87 M N -2.687 116.781 119.600 -0.221 0.000 2.514 87 M HA 0.201 4.681 4.480 0.000 0.000 0.258 87 M C 1.420 177.609 176.300 -0.185 0.000 1.119 87 M CA 1.208 56.396 55.300 -0.186 0.000 1.111 87 M CB -1.339 31.136 32.600 -0.208 0.000 1.390 87 M HN 0.130 nan 8.290 nan 0.000 0.475 88 G N 1.020 109.634 108.800 -0.311 0.000 2.168 88 G HA2 -0.176 3.784 3.960 0.000 0.000 0.257 88 G HA3 -0.176 3.784 3.960 0.000 0.000 0.257 88 G C 0.409 175.251 174.900 -0.097 0.000 0.997 88 G CA 0.368 45.369 45.100 -0.166 0.000 0.708 88 G HN 0.766 nan 8.290 nan 0.000 0.520 89 G N -2.118 106.452 108.800 -0.383 0.000 2.606 89 G HA2 0.609 4.569 3.960 0.000 0.000 0.300 89 G HA3 0.609 4.569 3.960 0.000 0.000 0.300 89 G C -1.017 173.706 174.900 -0.296 0.000 1.360 89 G CA -0.880 44.165 45.100 -0.092 0.000 0.783 89 G HN 0.355 nan 8.290 nan 0.000 0.484 90 Y N -0.824 119.449 120.300 -0.046 0.000 2.304 90 Y HA 0.549 5.099 4.550 0.000 0.000 0.327 90 Y C 0.832 176.656 175.900 -0.126 0.000 1.209 90 Y CA -0.273 57.802 58.100 -0.041 0.000 1.299 90 Y CB 1.343 39.818 38.460 0.024 0.000 1.249 90 Y HN 0.480 nan 8.280 nan 0.000 0.519 91 C N 3.897 123.212 119.300 0.025 0.000 2.712 91 C HA 0.553 5.013 4.460 0.000 0.000 0.308 91 C C -0.678 174.313 174.990 0.001 0.000 1.201 91 C CA -1.062 57.939 59.018 -0.028 0.000 1.554 91 C CB 1.223 28.917 27.740 -0.077 0.000 2.117 91 C HN 0.495 nan 8.230 nan 0.000 0.480 92 I N 2.952 123.506 120.570 -0.027 0.000 2.312 92 I HA 0.466 4.636 4.170 0.000 0.000 0.290 92 I C 0.179 176.243 176.117 -0.089 0.000 1.008 92 I CA 0.226 61.502 61.300 -0.039 0.000 1.226 92 I CB 0.567 38.540 38.000 -0.045 0.000 1.371 92 I HN 0.803 nan 8.210 nan 0.000 0.468 93 E N 4.640 124.790 120.200 -0.083 0.000 2.433 93 E HA 0.503 4.853 4.350 0.000 0.000 0.273 93 E C -1.200 175.346 176.600 -0.090 0.000 0.950 93 E CA -0.747 55.583 56.400 -0.118 0.000 0.796 93 E CB 2.181 31.862 29.700 -0.032 0.000 1.330 93 E HN 0.211 nan 8.360 nan 0.000 0.455 94 F N 1.427 121.364 119.950 -0.022 0.000 2.418 94 F HA 0.236 4.763 4.527 -0.000 0.000 0.341 94 F C -1.776 174.010 175.800 -0.022 0.000 1.120 94 F CA -1.877 56.098 58.000 -0.042 0.000 1.232 94 F CB 0.578 39.537 39.000 -0.069 0.000 1.175 94 F HN 0.112 nan 8.300 nan 0.000 0.569 95 P HA 0.173 nan 4.420 nan 0.000 0.267 95 P C -1.159 176.194 177.300 0.088 0.000 1.200 95 P CA 0.213 63.377 63.100 0.106 0.000 0.772 95 P CB 0.739 32.490 31.700 0.085 0.000 0.855 96 A N 1.669 124.525 122.820 0.059 0.000 2.610 96 A HA 0.870 5.191 4.320 0.000 0.000 0.291 96 A C -0.764 176.836 177.584 0.027 0.000 1.086 96 A CA -0.057 52.007 52.037 0.046 0.000 0.677 96 A CB 1.641 20.675 19.000 0.056 0.000 1.278 96 A HN 0.676 nan 8.150 nan 0.000 0.414 97 G N -0.560 108.255 108.800 0.025 0.000 2.519 97 G HA2 0.571 4.531 3.960 0.000 0.000 0.292 97 G HA3 0.571 4.531 3.960 0.000 0.000 0.292 97 G C -1.203 173.713 174.900 0.026 0.000 1.507 97 G CA -0.806 44.304 45.100 0.017 0.000 0.806 97 G HN 0.901 nan 8.290 nan 0.000 0.523 98 L N 0.615 121.854 121.223 0.027 0.000 2.452 98 L HA 0.406 4.746 4.340 0.000 0.000 0.267 98 L C 0.588 177.482 176.870 0.041 0.000 1.188 98 L CA -0.354 54.511 54.840 0.041 0.000 0.821 98 L CB 0.539 42.629 42.059 0.052 0.000 1.102 98 L HN 0.329 nan 8.230 nan 0.000 0.470 99 I N 0.640 121.238 120.570 0.047 0.000 2.677 99 I HA 0.180 4.350 4.170 0.000 0.000 0.305 99 I C -0.323 175.815 176.117 0.035 0.000 0.988 99 I CA -0.547 60.776 61.300 0.039 0.000 1.260 99 I CB 1.139 39.166 38.000 0.046 0.000 1.410 99 I HN 0.515 nan 8.210 nan 0.000 0.523 100 D N 2.869 123.283 120.400 0.024 0.000 2.229 100 D HA 0.199 4.839 4.640 0.000 0.000 0.249 100 D C -0.571 175.739 176.300 0.017 0.000 1.027 100 D CA -0.374 53.639 54.000 0.022 0.000 0.923 100 D CB 0.865 41.675 40.800 0.016 0.000 1.174 100 D HN 0.302 nan 8.370 nan 0.000 0.443 101 D N 0.205 120.616 120.400 0.017 0.000 2.525 101 D HA 0.212 4.852 4.640 0.000 0.000 0.235 101 D C 1.492 177.796 176.300 0.007 0.000 1.137 101 D CA 0.917 54.925 54.000 0.013 0.000 0.868 101 D CB 0.879 41.687 40.800 0.013 0.000 1.180 101 D HN 0.656 nan 8.370 nan 0.000 0.465 102 G N 2.560 111.363 108.800 0.005 0.000 2.220 102 G HA2 -0.343 3.617 3.960 0.000 0.000 0.269 102 G HA3 -0.343 3.617 3.960 0.000 0.000 0.269 102 G C 0.419 175.316 174.900 -0.006 0.000 0.977 102 G CA 0.789 45.889 45.100 -0.000 0.000 0.634 102 G HN 0.632 nan 8.290 nan 0.000 0.539 103 E N 0.798 120.995 120.200 -0.005 0.000 2.283 103 E HA 0.507 4.857 4.350 0.000 0.000 0.278 103 E C 0.510 177.094 176.600 -0.027 0.000 1.027 103 E CA 0.063 56.455 56.400 -0.013 0.000 0.843 103 E CB 0.593 30.289 29.700 -0.006 0.000 1.062 103 E HN 0.118 nan 8.360 nan 0.000 0.401 104 T N 3.956 118.486 114.554 -0.040 0.000 2.904 104 T HA 0.192 4.542 4.350 0.000 0.000 0.290 104 T C -1.829 172.815 174.700 -0.095 0.000 1.018 104 T CA -1.880 60.178 62.100 -0.071 0.000 1.075 104 T CB 0.954 69.782 68.868 -0.067 0.000 0.986 104 T HN 0.360 nan 8.240 nan 0.000 0.523 105 P HA -0.079 nan 4.420 nan 0.000 0.216 105 P C 1.063 178.296 177.300 -0.112 0.000 1.153 105 P CA 1.215 64.195 63.100 -0.200 0.000 0.858 105 P CB 0.158 31.545 31.700 -0.521 0.000 0.789 106 E N -0.540 119.594 120.200 -0.110 0.000 2.110 106 E HA -0.140 4.210 4.350 0.000 0.000 0.193 106 E C 2.118 178.690 176.600 -0.046 0.000 0.988 106 E CA 1.486 57.845 56.400 -0.068 0.000 0.804 106 E CB -0.976 28.686 29.700 -0.062 0.000 0.745 106 E HN 0.161 nan 8.360 nan 0.000 0.458 107 A N 1.002 123.796 122.820 -0.044 0.000 1.898 107 A HA -0.062 4.258 4.320 0.000 0.000 0.216 107 A C 2.366 179.938 177.584 -0.020 0.000 1.181 107 A CA 1.715 53.735 52.037 -0.028 0.000 0.620 107 A CB -0.803 18.181 19.000 -0.026 0.000 0.819 107 A HN 0.293 nan 8.150 nan 0.000 0.442 108 A N -0.134 122.673 122.820 -0.022 0.000 1.930 108 A HA 0.189 4.509 4.320 0.000 0.000 0.217 108 A C 2.493 180.073 177.584 -0.006 0.000 1.175 108 A CA 1.980 54.012 52.037 -0.009 0.000 0.627 108 A CB -0.982 18.017 19.000 -0.002 0.000 0.815 108 A HN 1.014 nan 8.150 nan 0.000 0.443 109 A N 0.012 122.824 122.820 -0.015 0.000 1.883 109 A HA -0.090 4.230 4.320 0.000 0.000 0.217 109 A C 2.162 179.740 177.584 -0.009 0.000 1.186 109 A CA 1.592 53.620 52.037 -0.014 0.000 0.624 109 A CB -0.675 18.307 19.000 -0.029 0.000 0.822 109 A HN 0.480 nan 8.150 nan 0.000 0.444 110 L N -1.246 119.970 121.223 -0.011 0.000 2.083 110 L HA -0.162 4.178 4.340 0.000 0.000 0.209 110 L C 2.804 179.677 176.870 0.006 0.000 1.083 110 L CA 1.723 56.562 54.840 -0.002 0.000 0.752 110 L CB -0.514 41.541 42.059 -0.005 0.000 0.899 110 L HN 0.493 nan 8.230 nan 0.000 0.433 111 R N 0.521 121.022 120.500 0.001 0.000 2.066 111 R HA -0.216 4.124 4.340 0.000 0.000 0.232 111 R C 2.262 178.566 176.300 0.006 0.000 1.131 111 R CA 1.678 57.779 56.100 0.003 0.000 0.955 111 R CB -0.044 30.256 30.300 -0.000 0.000 0.851 111 R HN 0.154 nan 8.270 nan 0.000 0.432 112 E N 0.586 120.790 120.200 0.007 0.000 2.077 112 E HA -0.190 4.160 4.350 0.000 0.000 0.193 112 E C 1.828 178.440 176.600 0.019 0.000 0.989 112 E CA 1.110 57.517 56.400 0.011 0.000 0.800 112 E CB -0.295 29.413 29.700 0.013 0.000 0.746 112 E HN 0.308 nan 8.360 nan 0.000 0.452 113 L N 1.131 122.369 121.223 0.025 0.000 2.017 113 L HA -0.143 4.197 4.340 0.000 0.000 0.208 113 L C 2.294 179.197 176.870 0.055 0.000 1.073 113 L CA 2.501 57.370 54.840 0.048 0.000 0.745 113 L CB -0.744 41.344 42.059 0.048 0.000 0.894 113 L HN 0.303 nan 8.230 nan 0.000 0.432 114 E N -0.788 119.435 120.200 0.038 0.000 2.110 114 E HA -0.238 4.112 4.350 0.000 0.000 0.193 114 E C 1.959 178.558 176.600 -0.002 0.000 0.988 114 E CA 1.401 57.815 56.400 0.023 0.000 0.804 114 E CB -0.088 29.621 29.700 0.016 0.000 0.745 114 E HN 0.669 nan 8.360 nan 0.000 0.458 115 E N 0.143 120.342 120.200 -0.002 0.000 2.072 115 E HA -0.152 4.198 4.350 0.000 0.000 0.190 115 E C 1.996 178.585 176.600 -0.018 0.000 0.982 115 E CA 1.104 57.495 56.400 -0.014 0.000 0.803 115 E CB 0.055 29.748 29.700 -0.012 0.000 0.755 115 E HN 0.360 nan 8.360 nan 0.000 0.453 116 E N -0.444 119.754 120.200 -0.003 0.000 2.230 116 E HA -0.065 4.285 4.350 0.000 0.000 0.192 116 E C 1.820 178.420 176.600 0.001 0.000 0.987 116 E CA 1.424 57.824 56.400 0.001 0.000 0.841 116 E CB 0.345 30.057 29.700 0.020 0.000 0.783 116 E HN 0.253 nan 8.360 nan 0.000 0.481 117 T N -4.582 109.975 114.554 0.004 0.000 2.958 117 T HA 0.310 4.660 4.350 0.000 0.000 0.256 117 T C 1.537 176.125 174.700 -0.187 0.000 0.983 117 T CA 0.543 62.625 62.100 -0.030 0.000 0.924 117 T CB 1.044 69.992 68.868 0.133 0.000 1.136 117 T HN 0.206 nan 8.240 nan 0.000 0.506 118 G N 0.728 109.456 108.800 -0.120 0.000 2.225 118 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 118 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 118 G C -0.137 174.672 174.900 -0.151 0.000 0.988 118 G CA 0.141 45.143 45.100 -0.162 0.000 0.625 118 G HN 0.604 nan 8.290 nan 0.000 0.527 119 Y N 1.418 121.714 120.300 -0.006 0.000 2.336 119 Y HA 0.504 5.055 4.550 0.000 0.000 0.331 119 Y C 1.158 177.052 175.900 -0.011 0.000 1.211 119 Y CA -0.145 57.950 58.100 -0.008 0.000 1.346 119 Y CB 0.784 39.240 38.460 -0.007 0.000 1.271 119 Y HN -0.007 nan 8.280 nan 0.000 0.538 120 K N 2.794 123.303 120.400 0.181 0.000 2.367 120 K HA 0.506 4.826 4.320 0.000 0.000 0.263 120 K C 0.104 176.742 176.600 0.064 0.000 1.000 120 K CA -0.395 55.944 56.287 0.087 0.000 0.891 120 K CB 1.466 33.999 32.500 0.055 0.000 1.117 120 K HN 0.884 nan 8.250 nan 0.000 0.443 121 G N 1.692 110.514 108.800 0.037 0.000 2.705 121 G HA2 0.387 4.347 3.960 0.000 0.000 0.299 121 G HA3 0.387 4.347 3.960 0.000 0.000 0.299 121 G C -0.942 173.955 174.900 -0.006 0.000 1.315 121 G CA -0.464 44.639 45.100 0.004 0.000 1.045 121 G HN 0.453 nan 8.290 nan 0.000 0.517 122 D N 0.119 120.508 120.400 -0.018 0.000 2.646 122 D HA 0.251 4.891 4.640 0.000 0.000 0.245 122 D C -0.045 176.240 176.300 -0.025 0.000 1.099 122 D CA -0.347 53.642 54.000 -0.018 0.000 0.849 122 D CB 2.460 43.250 40.800 -0.017 0.000 1.448 122 D HN 0.010 nan 8.370 nan 0.000 0.489 123 I N 1.737 122.292 120.570 -0.025 0.000 2.683 123 I HA -0.007 4.163 4.170 0.000 0.000 0.286 123 I C 1.287 177.388 176.117 -0.027 0.000 1.175 123 I CA 0.394 61.676 61.300 -0.030 0.000 1.429 123 I CB 0.791 38.773 38.000 -0.030 0.000 1.371 123 I HN 0.526 nan 8.210 nan 0.000 0.569 124 A N 6.426 129.228 122.820 -0.030 0.000 1.944 124 A HA 0.185 4.505 4.320 0.000 0.000 0.207 124 A C 0.469 178.041 177.584 -0.019 0.000 1.265 124 A CA 0.403 52.427 52.037 -0.023 0.000 0.712 124 A CB 0.355 19.341 19.000 -0.023 0.000 0.915 124 A HN 0.818 nan 8.150 nan 0.000 0.470 125 E N -2.548 117.638 120.200 -0.023 0.000 2.403 125 E HA 0.471 4.821 4.350 0.000 0.000 0.280 125 E C -1.616 174.972 176.600 -0.020 0.000 1.101 125 E CA -0.888 55.502 56.400 -0.017 0.000 0.856 125 E CB 0.680 30.376 29.700 -0.006 0.000 1.303 125 E HN 0.283 nan 8.360 nan 0.000 0.441 126 C N 1.472 120.767 119.300 -0.009 0.000 2.797 126 C HA 0.804 5.264 4.460 0.000 0.000 0.306 126 C C -0.297 174.719 174.990 0.043 0.000 1.207 126 C CA 0.277 59.298 59.018 0.004 0.000 1.507 126 C CB 1.406 29.132 27.740 -0.024 0.000 2.028 126 C HN 0.809 nan 8.230 nan 0.000 0.475 127 S N 5.239 120.990 115.700 0.086 0.000 2.687 127 S HA 0.818 5.288 4.470 0.000 0.000 0.283 127 S C -2.648 172.068 174.600 0.193 0.000 1.170 127 S CA -0.768 57.489 58.200 0.095 0.000 1.008 127 S CB 1.442 64.674 63.200 0.054 0.000 1.026 127 S HN 0.797 nan 8.310 nan 0.000 0.541 128 P HA 0.316 nan 4.420 nan 0.000 0.279 128 P C -0.650 176.568 177.300 -0.136 0.000 1.282 128 P CA -0.508 62.648 63.100 0.094 0.000 0.788 128 P CB 0.201 31.922 31.700 0.036 0.000 1.139 129 A N 0.210 122.832 122.820 -0.331 0.000 2.488 129 A HA 0.418 4.738 4.320 0.000 0.000 0.249 129 A C 0.442 177.896 177.584 -0.217 0.000 1.083 129 A CA -0.127 51.607 52.037 -0.505 0.000 0.768 129 A CB -0.783 17.999 19.000 -0.363 0.000 1.017 129 A HN 0.390 nan 8.150 nan 0.000 0.496 130 V N 0.564 120.371 119.914 -0.178 0.000 2.864 130 V HA 0.664 4.784 4.120 0.000 0.000 0.314 130 V C 0.218 176.274 176.094 -0.064 0.000 1.073 130 V CA -1.061 61.188 62.300 -0.085 0.000 0.956 130 V CB 0.636 32.432 31.823 -0.046 0.000 1.023 130 V HN 1.307 nan 8.190 nan 0.000 0.435 131 C N 4.461 123.737 119.300 -0.041 0.000 2.527 131 C HA 0.535 4.995 4.460 0.000 0.000 0.396 131 C C 1.583 176.568 174.990 -0.009 0.000 1.289 131 C CA -0.713 58.288 59.018 -0.029 0.000 2.047 131 C CB 0.307 28.028 27.740 -0.031 0.000 2.568 131 C HN 0.936 nan 8.230 nan 0.000 0.573 132 M N 1.477 121.075 119.600 -0.003 0.000 2.156 132 M HA 0.073 4.554 4.480 0.000 0.000 0.264 132 M C 0.531 176.840 176.300 0.015 0.000 1.067 132 M CA 1.629 56.935 55.300 0.010 0.000 1.131 132 M CB -0.825 31.782 32.600 0.011 0.000 1.368 132 M HN 0.939 nan 8.290 nan 0.000 0.416 133 D N -0.510 119.898 120.400 0.014 0.000 2.826 133 D HA 0.170 4.810 4.640 0.000 0.000 0.239 133 D C -2.064 174.251 176.300 0.025 0.000 1.329 133 D CA -1.033 52.981 54.000 0.024 0.000 0.854 133 D CB 0.920 41.738 40.800 0.029 0.000 1.494 133 D HN -0.027 nan 8.370 nan 0.000 0.540 134 P HA -0.073 nan 4.420 nan 0.000 0.220 134 P C 1.253 178.540 177.300 -0.021 0.000 1.144 134 P CA 0.840 63.924 63.100 -0.025 0.000 0.800 134 P CB 0.311 31.982 31.700 -0.049 0.000 0.772 135 G N -1.099 107.737 108.800 0.059 0.000 2.813 135 G HA2 0.017 3.977 3.960 0.000 0.000 0.209 135 G HA3 0.017 3.977 3.960 0.000 0.000 0.209 135 G C 1.257 176.370 174.900 0.355 0.000 1.150 135 G CA 0.136 45.357 45.100 0.202 0.000 0.785 135 G HN 0.291 nan 8.290 nan 0.000 0.535 136 L N -0.160 121.181 121.223 0.196 0.000 2.663 136 L HA 0.424 4.764 4.340 0.000 0.000 0.218 136 L C 0.949 177.898 176.870 0.132 0.000 1.043 136 L CA 1.092 56.040 54.840 0.180 0.000 0.876 136 L CB 0.678 42.798 42.059 0.102 0.000 1.263 136 L HN 0.186 nan 8.230 nan 0.000 0.486 137 S N -1.416 114.330 115.700 0.077 0.000 2.732 137 S HA 0.355 4.825 4.470 0.000 0.000 0.293 137 S C -0.047 174.564 174.600 0.019 0.000 1.159 137 S CA -0.113 58.118 58.200 0.052 0.000 0.847 137 S CB 0.926 64.152 63.200 0.044 0.000 1.169 137 S HN 0.284 nan 8.310 nan 0.000 0.501 138 N N -0.617 118.091 118.700 0.015 0.000 2.230 138 N HA 0.126 4.866 4.740 0.000 0.000 0.202 138 N C -0.147 175.362 175.510 -0.002 0.000 1.119 138 N CA -0.214 52.834 53.050 -0.004 0.000 0.851 138 N CB -0.980 37.507 38.487 -0.001 0.000 0.990 138 N HN 0.504 nan 8.380 nan 0.000 0.497 139 C N 1.937 121.242 119.300 0.008 0.000 2.596 139 C HA 0.393 4.853 4.460 0.000 0.000 0.414 139 C C 1.119 176.104 174.990 -0.009 0.000 1.396 139 C CA -0.134 58.888 59.018 0.007 0.000 1.698 139 C CB -0.939 26.810 27.740 0.015 0.000 2.572 139 C HN 0.601 nan 8.230 nan 0.000 0.604 140 T N 1.844 116.387 114.554 -0.018 0.000 2.896 140 T HA 0.842 5.192 4.350 0.000 0.000 0.297 140 T C -0.766 173.901 174.700 -0.054 0.000 1.108 140 T CA -0.684 61.387 62.100 -0.049 0.000 1.004 140 T CB 1.507 70.327 68.868 -0.079 0.000 1.159 140 T HN 0.890 nan 8.240 nan 0.000 0.499 141 I N -2.083 118.432 120.570 -0.092 0.000 3.195 141 I HA 0.602 4.772 4.170 0.000 0.000 0.313 141 I C -1.448 174.567 176.117 -0.170 0.000 1.237 141 I CA -1.328 59.930 61.300 -0.070 0.000 0.963 141 I CB 2.369 40.368 38.000 -0.002 0.000 1.278 141 I HN 0.657 nan 8.210 nan 0.000 0.460 142 H N 3.220 122.289 119.070 -0.002 0.000 2.459 142 H HA 0.575 5.131 4.556 0.000 0.000 0.332 142 H C -0.902 174.410 175.328 -0.026 0.000 1.094 142 H CA -0.422 55.619 56.048 -0.012 0.000 1.224 142 H CB 2.571 32.325 29.762 -0.014 0.000 1.449 142 H HN 0.444 nan 8.280 nan 0.000 0.484 143 I N 4.038 124.645 120.570 0.063 0.000 2.312 143 I HA 0.105 4.275 4.170 0.000 0.000 0.290 143 I C -0.162 175.937 176.117 -0.030 0.000 1.008 143 I CA -0.633 60.656 61.300 -0.018 0.000 1.226 143 I CB 1.141 39.114 38.000 -0.044 0.000 1.371 143 I HN 0.111 nan 8.210 nan 0.000 0.468 144 V N 5.242 125.113 119.914 -0.070 0.000 2.357 144 V HA 0.250 4.370 4.120 0.000 0.000 0.284 144 V C 0.284 176.300 176.094 -0.129 0.000 1.018 144 V CA -0.578 61.678 62.300 -0.073 0.000 0.841 144 V CB 1.471 33.263 31.823 -0.051 0.000 0.991 144 V HN 0.673 nan 8.190 nan 0.000 0.437 145 T N 5.075 119.563 114.554 -0.110 0.000 2.761 145 T HA 0.463 4.813 4.350 0.000 0.000 0.296 145 T C -0.127 174.519 174.700 -0.091 0.000 0.934 145 T CA -0.079 61.946 62.100 -0.125 0.000 1.091 145 T CB 0.925 69.746 68.868 -0.077 0.000 0.896 145 T HN 0.395 nan 8.240 nan 0.000 0.515 146 V N 4.454 124.307 119.914 -0.102 0.000 2.531 146 V HA 0.485 4.605 4.120 0.000 0.000 0.301 146 V C 0.509 176.559 176.094 -0.073 0.000 1.034 146 V CA -1.088 61.168 62.300 -0.073 0.000 0.865 146 V CB 1.993 33.778 31.823 -0.064 0.000 0.995 146 V HN 1.045 nan 8.190 nan 0.000 0.424 147 T N 3.099 117.619 114.554 -0.056 0.000 2.882 147 T HA 0.793 5.143 4.350 0.000 0.000 0.287 147 T C -0.514 174.145 174.700 -0.068 0.000 0.992 147 T CA -0.457 61.608 62.100 -0.059 0.000 1.076 147 T CB 1.209 70.053 68.868 -0.039 0.000 0.961 147 T HN 0.383 nan 8.240 nan 0.000 0.490 148 I N 3.093 123.602 120.570 -0.102 0.000 2.382 148 I HA 0.283 4.453 4.170 0.000 0.000 0.286 148 I C 0.093 176.147 176.117 -0.105 0.000 1.002 148 I CA -0.992 60.235 61.300 -0.122 0.000 1.135 148 I CB 1.561 39.400 38.000 -0.268 0.000 1.288 148 I HN 0.623 nan 8.210 nan 0.000 0.448 149 N N 5.067 123.732 118.700 -0.057 0.000 2.421 149 N HA 0.092 4.832 4.740 0.000 0.000 0.260 149 N C 1.044 176.528 175.510 -0.042 0.000 1.173 149 N CA 0.064 53.088 53.050 -0.044 0.000 0.960 149 N CB 1.397 39.871 38.487 -0.021 0.000 1.273 149 N HN 0.840 nan 8.380 nan 0.000 0.497 150 G N 2.084 110.841 108.800 -0.072 0.000 2.679 150 G HA2 -0.145 3.815 3.960 0.000 0.000 0.212 150 G HA3 -0.145 3.815 3.960 0.000 0.000 0.212 150 G C 0.715 175.588 174.900 -0.045 0.000 1.137 150 G CA 0.160 45.222 45.100 -0.062 0.000 0.787 150 G HN 0.554 nan 8.290 nan 0.000 0.534 151 D N 0.051 120.425 120.400 -0.042 0.000 2.360 151 D HA 0.031 4.672 4.640 0.000 0.000 0.210 151 D C 0.093 176.388 176.300 -0.009 0.000 1.047 151 D CA 0.000 53.982 54.000 -0.031 0.000 0.854 151 D CB 0.439 41.221 40.800 -0.029 0.000 0.936 151 D HN 0.159 nan 8.370 nan 0.000 0.514 152 D N 0.461 120.860 120.400 -0.001 0.000 2.351 152 D HA 0.184 4.824 4.640 0.000 0.000 0.251 152 D C 1.141 177.451 176.300 0.017 0.000 1.137 152 D CA -0.193 53.812 54.000 0.008 0.000 0.879 152 D CB 1.751 42.558 40.800 0.012 0.000 1.181 152 D HN -0.060 nan 8.370 nan 0.000 0.448 153 A N 4.051 126.878 122.820 0.012 0.000 2.032 153 A HA -0.219 4.101 4.320 0.000 0.000 0.221 153 A C 1.875 179.470 177.584 0.018 0.000 1.165 153 A CA 1.660 53.705 52.037 0.013 0.000 0.645 153 A CB -0.436 18.568 19.000 0.008 0.000 0.807 153 A HN 0.816 nan 8.150 nan 0.000 0.453 154 E N -0.068 120.144 120.200 0.021 0.000 2.171 154 E HA -0.199 4.151 4.350 0.000 0.000 0.197 154 E C 0.558 177.183 176.600 0.043 0.000 0.997 154 E CA 1.316 57.731 56.400 0.025 0.000 0.810 154 E CB -0.060 29.655 29.700 0.025 0.000 0.738 154 E HN 0.619 nan 8.360 nan 0.000 0.467 155 N N -0.693 118.048 118.700 0.068 0.000 2.234 155 N HA 0.133 4.873 4.740 0.000 0.000 0.227 155 N C 0.633 176.210 175.510 0.111 0.000 1.151 155 N CA 0.514 53.645 53.050 0.135 0.000 0.865 155 N CB 1.027 39.649 38.487 0.226 0.000 1.066 155 N HN 0.121 nan 8.380 nan 0.000 0.515 156 A N 2.068 124.918 122.820 0.050 0.000 1.841 156 A HA -0.144 4.176 4.320 0.000 0.000 0.216 156 A C 1.157 178.754 177.584 0.022 0.000 1.199 156 A CA 1.216 53.273 52.037 0.033 0.000 0.621 156 A CB -0.148 18.861 19.000 0.015 0.000 0.835 156 A HN 0.406 nan 8.150 nan 0.000 0.445 157 R N -0.002 120.492 120.500 -0.009 0.000 2.443 157 R HA 0.401 4.741 4.340 0.000 0.000 0.287 157 R C -3.152 173.093 176.300 -0.092 0.000 1.425 157 R CA -1.711 54.365 56.100 -0.041 0.000 1.300 157 R CB 0.587 30.870 30.300 -0.028 0.000 1.129 157 R HN 0.201 nan 8.270 nan 0.000 0.577 158 P HA 0.089 nan 4.420 nan 0.000 0.271 158 P C -1.069 176.092 177.300 -0.231 0.000 1.220 158 P CA -0.242 62.679 63.100 -0.298 0.000 0.768 158 P CB 1.124 32.364 31.700 -0.766 0.000 0.848 159 K N 4.725 125.029 120.400 -0.159 0.000 2.394 159 K HA 0.403 4.723 4.320 0.000 0.000 0.260 159 K C -2.270 174.269 176.600 -0.101 0.000 0.967 159 K CA -2.091 54.129 56.287 -0.112 0.000 0.855 159 K CB 1.570 34.027 32.500 -0.072 0.000 1.101 159 K HN 0.390 nan 8.250 nan 0.000 0.433 160 P HA 0.190 nan 4.420 nan 0.000 0.279 160 P C -1.104 176.163 177.300 -0.055 0.000 1.239 160 P CA -0.650 62.407 63.100 -0.071 0.000 0.789 160 P CB 1.117 32.779 31.700 -0.062 0.000 0.933 161 K N 4.280 124.651 120.400 -0.048 0.000 2.296 161 K HA 0.353 4.673 4.320 0.000 0.000 0.257 161 K C -2.060 174.508 176.600 -0.053 0.000 1.088 161 K CA -1.854 54.406 56.287 -0.045 0.000 0.980 161 K CB 0.091 32.570 32.500 -0.036 0.000 1.430 161 K HN 0.400 nan 8.250 nan 0.000 0.441 162 P HA 0.272 nan 4.420 nan 0.000 0.288 162 P C -0.006 177.223 177.300 -0.117 0.000 1.267 162 P CA -0.537 62.502 63.100 -0.102 0.000 0.815 162 P CB 1.776 33.398 31.700 -0.129 0.000 0.989 163 G N 1.532 110.258 108.800 -0.125 0.000 2.543 163 G HA2 0.125 4.085 3.960 0.000 0.000 0.290 163 G HA3 0.125 4.085 3.960 0.000 0.000 0.290 163 G C -0.537 174.258 174.900 -0.175 0.000 1.310 163 G CA -0.452 44.580 45.100 -0.113 0.000 1.025 163 G HN 0.533 nan 8.290 nan 0.000 0.502 164 D N -0.706 119.619 120.400 -0.125 0.000 2.382 164 D HA 0.340 4.980 4.640 0.000 0.000 0.245 164 D C 1.363 177.573 176.300 -0.150 0.000 1.120 164 D CA 1.331 55.252 54.000 -0.132 0.000 0.890 164 D CB 0.890 41.664 40.800 -0.043 0.000 1.201 164 D HN 0.797 nan 8.370 nan 0.000 0.433 165 G N 3.225 111.912 108.800 -0.188 0.000 2.168 165 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 165 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 165 G C 0.314 175.111 174.900 -0.171 0.000 0.977 165 G CA 0.464 45.562 45.100 -0.003 0.000 0.659 165 G HN 0.602 nan 8.290 nan 0.000 0.533 166 E N -0.255 119.598 120.200 -0.578 0.000 2.114 166 E HA 0.594 4.944 4.350 0.000 0.000 0.266 166 E C -0.953 175.240 176.600 -0.677 0.000 0.896 166 E CA -0.891 55.270 56.400 -0.399 0.000 0.750 166 E CB 0.380 29.942 29.700 -0.230 0.000 1.121 166 E HN 0.145 nan 8.360 nan 0.000 0.413 167 F N 3.715 123.679 119.950 0.023 0.000 2.443 167 F HA 0.323 4.850 4.527 -0.000 0.000 0.369 167 F C -0.503 175.334 175.800 0.061 0.000 1.090 167 F CA -0.796 57.227 58.000 0.040 0.000 1.129 167 F CB 0.984 40.011 39.000 0.046 0.000 1.367 167 F HN 0.067 nan 8.300 nan 0.000 0.465 168 V N 1.695 121.691 119.914 0.136 0.000 2.555 168 V HA 0.421 4.541 4.120 0.000 0.000 0.302 168 V C -0.316 175.840 176.094 0.104 0.000 1.038 168 V CA -0.946 61.424 62.300 0.117 0.000 0.887 168 V CB 2.124 33.983 31.823 0.060 0.000 0.991 168 V HN 0.641 nan 8.190 nan 0.000 0.434 169 E N 2.651 122.917 120.200 0.111 0.000 2.179 169 E HA 0.579 4.929 4.350 0.000 0.000 0.275 169 E C -1.456 175.184 176.600 0.066 0.000 0.945 169 E CA -0.567 55.883 56.400 0.083 0.000 0.792 169 E CB 2.042 31.792 29.700 0.083 0.000 1.125 169 E HN 0.498 nan 8.360 nan 0.000 0.397 170 V N 6.114 126.060 119.914 0.054 0.000 2.432 170 V HA 0.362 4.482 4.120 0.000 0.000 0.275 170 V C 0.128 176.259 176.094 0.061 0.000 1.043 170 V CA -0.328 62.009 62.300 0.062 0.000 0.925 170 V CB 0.853 32.711 31.823 0.059 0.000 0.985 170 V HN 0.604 nan 8.190 nan 0.000 0.466 171 I N 3.586 124.195 120.570 0.065 0.000 2.478 171 I HA 0.377 4.547 4.170 0.000 0.000 0.287 171 I C -0.215 175.939 176.117 0.061 0.000 1.042 171 I CA -0.078 61.254 61.300 0.053 0.000 1.067 171 I CB 2.132 40.151 38.000 0.032 0.000 1.233 171 I HN 0.513 nan 8.210 nan 0.000 0.431 172 S N 7.153 122.892 115.700 0.065 0.000 2.437 172 S HA 0.694 5.164 4.470 0.000 0.000 0.305 172 S C -0.426 174.200 174.600 0.043 0.000 1.109 172 S CA -0.556 57.681 58.200 0.062 0.000 1.099 172 S CB 1.144 64.391 63.200 0.078 0.000 1.004 172 S HN 0.338 nan 8.310 nan 0.000 0.475 173 L N 3.670 124.913 121.223 0.034 0.000 2.354 173 L HA 0.523 4.863 4.340 0.000 0.000 0.269 173 L C -2.609 174.275 176.870 0.023 0.000 1.005 173 L CA -2.820 52.033 54.840 0.022 0.000 0.819 173 L CB 1.862 43.926 42.059 0.009 0.000 1.311 173 L HN 0.315 nan 8.230 nan 0.000 0.423 174 P HA -0.002 nan 4.420 nan 0.000 0.263 174 P C 0.025 177.317 177.300 -0.014 0.000 1.195 174 P CA 0.018 63.112 63.100 -0.010 0.000 0.762 174 P CB 0.671 32.325 31.700 -0.077 0.000 0.799 175 K N 4.828 125.240 120.400 0.020 0.000 2.148 175 K HA -0.152 4.169 4.320 0.000 0.000 0.204 175 K C 1.376 177.968 176.600 -0.013 0.000 1.050 175 K CA 1.264 57.579 56.287 0.046 0.000 0.942 175 K CB -0.188 32.367 32.500 0.092 0.000 0.724 175 K HN 0.425 nan 8.250 nan 0.000 0.446 176 N N 0.087 118.740 118.700 -0.078 0.000 2.520 176 N HA -0.177 4.563 4.740 0.000 0.000 0.185 176 N C 0.140 175.554 175.510 -0.161 0.000 1.068 176 N CA 1.256 54.220 53.050 -0.143 0.000 0.911 176 N CB 0.102 38.392 38.487 -0.327 0.000 0.961 176 N HN 0.183 nan 8.380 nan 0.000 0.446 177 D N -0.945 119.370 120.400 -0.143 0.000 2.712 177 D HA 0.110 4.750 4.640 0.000 0.000 0.300 177 D C 1.102 177.350 176.300 -0.086 0.000 1.521 177 D CA -0.455 53.473 54.000 -0.120 0.000 0.790 177 D CB -0.038 40.677 40.800 -0.141 0.000 1.155 177 D HN -0.038 nan 8.370 nan 0.000 0.456 178 L N 0.488 121.670 121.223 -0.068 0.000 1.997 178 L HA -0.125 4.215 4.340 0.000 0.000 0.216 178 L C 1.895 178.715 176.870 -0.083 0.000 1.074 178 L CA 1.748 56.558 54.840 -0.050 0.000 0.763 178 L CB -0.759 41.298 42.059 -0.002 0.000 0.890 178 L HN 0.328 nan 8.230 nan 0.000 0.434 179 L N -0.818 120.326 121.223 -0.132 0.000 2.012 179 L HA -0.273 4.067 4.340 0.000 0.000 0.210 179 L C 2.508 179.321 176.870 -0.096 0.000 1.073 179 L CA 1.900 56.629 54.840 -0.186 0.000 0.748 179 L CB -0.690 41.224 42.059 -0.242 0.000 0.891 179 L HN 0.393 nan 8.230 nan 0.000 0.431 180 Q N -0.975 118.783 119.800 -0.070 0.000 2.119 180 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 180 Q C 2.262 178.247 176.000 -0.026 0.000 0.972 180 Q CA 1.163 56.944 55.803 -0.037 0.000 0.847 180 Q CB -0.253 28.462 28.738 -0.038 0.000 0.903 180 Q HN 0.285 nan 8.270 nan 0.000 0.433 181 R N 0.015 120.493 120.500 -0.036 0.000 2.115 181 R HA 0.011 4.351 4.340 0.000 0.000 0.230 181 R C 2.112 178.405 176.300 -0.013 0.000 1.111 181 R CA 0.801 56.886 56.100 -0.024 0.000 0.976 181 R CB -0.516 29.767 30.300 -0.028 0.000 0.870 181 R HN 0.335 nan 8.270 nan 0.000 0.445 182 L N 0.573 121.787 121.223 -0.016 0.000 2.072 182 L HA -0.157 4.183 4.340 0.000 0.000 0.205 182 L C 1.794 178.683 176.870 0.031 0.000 1.079 182 L CA 1.152 55.995 54.840 0.004 0.000 0.752 182 L CB -0.388 41.673 42.059 0.004 0.000 0.906 182 L HN 0.044 nan 8.230 nan 0.000 0.436 183 D N 0.310 120.733 120.400 0.037 0.000 2.117 183 D HA -0.167 4.473 4.640 0.000 0.000 0.197 183 D C 2.222 178.539 176.300 0.029 0.000 0.987 183 D CA 1.509 55.540 54.000 0.051 0.000 0.829 183 D CB -0.010 40.820 40.800 0.050 0.000 0.961 183 D HN 0.316 nan 8.370 nan 0.000 0.460 184 A N 0.864 123.693 122.820 0.014 0.000 1.902 184 A HA -0.121 4.199 4.320 0.000 0.000 0.217 184 A C 2.411 180.000 177.584 0.008 0.000 1.181 184 A CA 0.842 52.885 52.037 0.009 0.000 0.623 184 A CB -0.762 18.239 19.000 0.001 0.000 0.818 184 A HN 0.196 nan 8.150 nan 0.000 0.443 185 L N -0.517 120.710 121.223 0.006 0.000 2.083 185 L HA -0.148 4.192 4.340 0.000 0.000 0.209 185 L C 2.436 179.309 176.870 0.004 0.000 1.083 185 L CA 1.034 55.875 54.840 0.001 0.000 0.752 185 L CB -0.418 41.640 42.059 -0.002 0.000 0.899 185 L HN 0.259 nan 8.230 nan 0.000 0.433 186 V N -0.174 119.748 119.914 0.014 0.000 2.809 186 V HA -0.177 3.943 4.120 0.000 0.000 0.256 186 V C 2.512 178.623 176.094 0.028 0.000 1.080 186 V CA 1.462 63.774 62.300 0.020 0.000 1.102 186 V CB -0.472 31.370 31.823 0.032 0.000 0.705 186 V HN 0.455 nan 8.190 nan 0.000 0.475 187 A N -0.568 122.267 122.820 0.024 0.000 2.119 187 A HA -0.092 4.228 4.320 0.000 0.000 0.216 187 A C 2.106 179.701 177.584 0.019 0.000 1.152 187 A CA 1.021 53.072 52.037 0.023 0.000 0.708 187 A CB -0.229 18.783 19.000 0.019 0.000 0.805 187 A HN 0.592 nan 8.150 nan 0.000 0.460 188 E N -0.108 120.099 120.200 0.013 0.000 2.158 188 E HA -0.022 4.328 4.350 0.000 0.000 0.191 188 E C 0.447 177.053 176.600 0.010 0.000 0.982 188 E CA 1.063 57.467 56.400 0.006 0.000 0.823 188 E CB 0.107 29.805 29.700 -0.004 0.000 0.766 188 E HN 0.903 nan 8.360 nan 0.000 0.468 189 E N -0.754 119.457 120.200 0.018 0.000 2.429 189 E HA 0.125 4.475 4.350 0.000 0.000 0.280 189 E C -1.095 175.550 176.600 0.076 0.000 1.068 189 E CA -0.868 55.554 56.400 0.036 0.000 0.837 189 E CB 0.487 30.186 29.700 -0.001 0.000 1.357 189 E HN -0.050 nan 8.360 nan 0.000 0.455 190 H N 1.226 120.306 119.070 0.015 0.000 3.026 190 H HA 0.451 5.007 4.556 0.000 0.000 0.289 190 H C -1.178 174.181 175.328 0.052 0.000 1.022 190 H CA 0.559 56.627 56.048 0.032 0.000 1.477 190 H CB 0.046 29.835 29.762 0.045 0.000 1.510 190 H HN 0.429 nan 8.280 nan 0.000 0.535 191 L N 4.373 125.416 121.223 -0.300 0.000 2.466 191 L HA 0.353 4.693 4.340 0.000 0.000 0.258 191 L C -0.706 176.029 176.870 -0.225 0.000 0.973 191 L CA -0.637 54.051 54.840 -0.253 0.000 0.826 191 L CB 2.615 44.623 42.059 -0.085 0.000 1.372 191 L HN 0.589 nan 8.230 nan 0.000 0.409 192 T N 1.825 116.270 114.554 -0.181 0.000 2.792 192 T HA 0.462 4.812 4.350 0.000 0.000 0.280 192 T C -0.408 174.252 174.700 -0.068 0.000 0.990 192 T CA -0.366 61.669 62.100 -0.108 0.000 0.960 192 T CB 1.819 70.625 68.868 -0.104 0.000 0.939 192 T HN 0.142 nan 8.240 nan 0.000 0.439 193 V N 3.284 123.172 119.914 -0.044 0.000 2.546 193 V HA 0.211 4.331 4.120 0.000 0.000 0.284 193 V C 0.543 176.615 176.094 -0.036 0.000 1.050 193 V CA -0.703 61.583 62.300 -0.024 0.000 0.981 193 V CB 1.419 33.273 31.823 0.051 0.000 0.990 193 V HN 0.884 nan 8.190 nan 0.000 0.474 194 D N 3.321 123.685 120.400 -0.060 0.000 2.414 194 D HA 0.295 4.935 4.640 0.000 0.000 0.242 194 D C 1.092 177.385 176.300 -0.012 0.000 1.129 194 D CA 0.507 54.474 54.000 -0.055 0.000 0.885 194 D CB 1.580 42.325 40.800 -0.090 0.000 1.198 194 D HN 0.629 nan 8.370 nan 0.000 0.437 195 A N 4.018 126.844 122.820 0.009 0.000 1.978 195 A HA -0.198 4.122 4.320 0.000 0.000 0.220 195 A C 2.063 179.711 177.584 0.105 0.000 1.170 195 A CA 1.318 53.388 52.037 0.054 0.000 0.636 195 A CB -0.295 18.724 19.000 0.032 0.000 0.810 195 A HN 0.716 nan 8.150 nan 0.000 0.448 196 R N -0.954 119.600 120.500 0.090 0.000 2.073 196 R HA -0.012 4.328 4.340 0.000 0.000 0.229 196 R C 2.004 178.402 176.300 0.164 0.000 1.120 196 R CA 1.248 57.454 56.100 0.176 0.000 0.967 196 R CB -0.462 29.981 30.300 0.239 0.000 0.862 196 R HN 0.363 nan 8.270 nan 0.000 0.436 197 V N 0.074 119.893 119.914 -0.157 0.000 2.295 197 V HA -0.278 3.842 4.120 0.000 0.000 0.246 197 V C 1.868 177.938 176.094 -0.040 0.000 1.049 197 V CA 1.714 63.745 62.300 -0.447 0.000 1.024 197 V CB -0.542 30.914 31.823 -0.612 0.000 0.648 197 V HN 0.288 nan 8.190 nan 0.000 0.447 198 Y N 1.015 121.273 120.300 -0.070 0.000 2.181 198 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 198 Y C 2.799 178.707 175.900 0.015 0.000 1.146 198 Y CA 1.858 59.943 58.100 -0.025 0.000 1.164 198 Y CB -0.128 38.314 38.460 -0.031 0.000 0.982 198 Y HN 0.200 nan 8.280 nan 0.000 0.515 199 S N -0.696 115.131 115.700 0.212 0.000 2.368 199 S HA -0.254 4.216 4.470 0.000 0.000 0.225 199 S C 1.682 176.328 174.600 0.077 0.000 1.030 199 S CA 1.502 59.790 58.200 0.148 0.000 0.999 199 S CB -0.771 62.529 63.200 0.167 0.000 0.844 199 S HN 0.644 nan 8.310 nan 0.000 0.459 200 Y N 2.255 122.580 120.300 0.042 0.000 2.114 200 Y HA -0.159 4.391 4.550 0.000 0.000 0.284 200 Y C 2.494 178.361 175.900 -0.056 0.000 1.143 200 Y CA 1.187 59.322 58.100 0.059 0.000 1.135 200 Y CB -0.823 37.788 38.460 0.251 0.000 0.980 200 Y HN 0.216 nan 8.280 nan 0.000 0.499 201 A N 0.224 123.039 122.820 -0.008 0.000 1.908 201 A HA -0.195 4.125 4.320 0.000 0.000 0.218 201 A C 2.374 179.747 177.584 -0.352 0.000 1.181 201 A CA 1.833 53.757 52.037 -0.189 0.000 0.627 201 A CB -1.190 17.645 19.000 -0.274 0.000 0.818 201 A HN 0.588 nan 8.150 nan 0.000 0.445 202 L N -0.928 120.032 121.223 -0.438 0.000 2.017 202 L HA -0.229 4.111 4.340 0.000 0.000 0.208 202 L C 3.121 179.635 176.870 -0.594 0.000 1.073 202 L CA 1.290 55.804 54.840 -0.544 0.000 0.745 202 L CB -0.521 41.294 42.059 -0.406 0.000 0.894 202 L HN 0.470 nan 8.230 nan 0.000 0.432 203 A N -0.219 122.382 122.820 -0.366 0.000 1.940 203 A HA -0.197 4.123 4.320 0.000 0.000 0.219 203 A C 2.174 179.613 177.584 -0.242 0.000 1.176 203 A CA 1.336 53.224 52.037 -0.248 0.000 0.631 203 A CB -0.677 18.209 19.000 -0.190 0.000 0.814 203 A HN 0.422 nan 8.150 nan 0.000 0.446 204 L N -0.848 120.187 121.223 -0.313 0.000 2.127 204 L HA -0.214 4.126 4.340 0.000 0.000 0.211 204 L C 2.638 179.415 176.870 -0.154 0.000 1.089 204 L CA 2.023 56.719 54.840 -0.240 0.000 0.757 204 L CB -0.388 41.528 42.059 -0.238 0.000 0.899 204 L HN 0.524 nan 8.230 nan 0.000 0.434 205 K N -0.940 119.349 120.400 -0.185 0.000 2.098 205 K HA -0.133 4.187 4.320 0.000 0.000 0.203 205 K C 2.197 178.815 176.600 0.030 0.000 1.051 205 K CA 0.774 57.003 56.287 -0.097 0.000 0.957 205 K CB 0.054 32.478 32.500 -0.127 0.000 0.738 205 K HN 0.248 nan 8.250 nan 0.000 0.447 206 H N 0.382 119.413 119.070 -0.064 0.000 2.457 206 H HA 0.023 4.579 4.556 0.000 0.000 0.294 206 H C 1.887 177.189 175.328 -0.043 0.000 1.064 206 H CA 1.065 57.087 56.048 -0.044 0.000 1.330 206 H CB -0.381 29.358 29.762 -0.038 0.000 1.395 206 H HN 0.368 nan 8.280 nan 0.000 0.541 207 A N 1.306 124.163 122.820 0.062 0.000 1.865 207 A HA -0.139 4.181 4.320 0.000 0.000 0.217 207 A C 1.308 178.899 177.584 0.012 0.000 1.191 207 A CA 1.459 53.506 52.037 0.016 0.000 0.623 207 A CB -0.455 18.529 19.000 -0.028 0.000 0.826 207 A HN 0.706 nan 8.150 nan 0.000 0.444 208 N N 0.000 118.704 118.700 0.007 0.000 1.763 208 N HA 0.000 4.740 4.740 0.000 0.000 0.220 208 N CA 0.000 53.053 53.050 0.006 0.000 0.885 208 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667