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 1ayo_1_B DATA FIRST_RESID 3 DATA SEQUENCE EFPFALEVQT LPQTcDGPKA HTSFQISLSV SYIGSRPASN MAIVDVKMVS DATA SEQUENCE GFIPLKPTVK MLERSNVSRT EVSNNHVLIY LDKVTNETLT LTFTVLQDIP DATA SEQUENCE VRDLKPAIVK VYDYYETDEF AVAEYSAPcS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.028 176.600 -0.953 0.000 1.382 3 E CA 0.000 56.007 56.400 -0.654 0.000 0.976 3 E CB 0.000 29.498 29.700 -0.336 0.000 0.812 4 F N 5.158 125.071 119.950 -0.062 0.000 2.449 4 F HA 0.446 4.973 4.527 -0.000 0.000 0.342 4 F C -1.412 174.328 175.800 -0.101 0.000 1.127 4 F CA -1.880 56.092 58.000 -0.046 0.000 0.975 4 F CB 1.927 40.959 39.000 0.052 0.000 1.146 4 F HN 0.301 nan 8.300 nan 0.000 0.444 5 P HA 0.070 nan 4.420 nan 0.000 0.249 5 P C -0.503 176.467 177.300 -0.551 0.000 1.229 5 P CA 0.548 63.428 63.100 -0.367 0.000 0.788 5 P CB 0.062 31.536 31.700 -0.377 0.000 1.072 6 F N 0.760 120.708 119.950 -0.005 0.000 2.508 6 F HA 0.586 5.113 4.527 -0.000 0.000 0.325 6 F C 0.531 176.354 175.800 0.039 0.000 1.090 6 F CA -1.291 56.732 58.000 0.038 0.000 0.945 6 F CB 1.564 40.645 39.000 0.135 0.000 1.156 6 F HN -0.220 nan 8.300 nan 0.000 0.463 7 A N 3.653 126.594 122.820 0.202 0.000 2.276 7 A HA 0.662 4.982 4.320 -0.000 0.000 0.300 7 A C -1.369 176.297 177.584 0.135 0.000 1.235 7 A CA -0.389 51.727 52.037 0.131 0.000 0.867 7 A CB 0.455 19.502 19.000 0.078 0.000 1.137 7 A HN 0.676 nan 8.150 nan 0.000 0.527 8 L N 3.039 124.311 121.223 0.082 0.000 2.406 8 L HA 0.687 5.027 4.340 -0.000 0.000 0.272 8 L C -0.337 176.544 176.870 0.019 0.000 0.980 8 L CA -0.131 54.737 54.840 0.048 0.000 0.831 8 L CB 1.690 43.765 42.059 0.026 0.000 1.253 8 L HN 0.855 nan 8.230 nan 0.000 0.406 9 E N 4.122 124.331 120.200 0.015 0.000 2.343 9 E HA 0.790 5.140 4.350 -0.000 0.000 0.270 9 E C -1.818 174.776 176.600 -0.010 0.000 0.895 9 E CA -1.038 55.364 56.400 0.003 0.000 0.767 9 E CB 2.432 32.134 29.700 0.004 0.000 1.248 9 E HN 0.329 nan 8.360 nan 0.000 0.440 10 V N 1.150 121.056 119.914 -0.012 0.000 2.638 10 V HA 0.417 4.537 4.120 -0.000 0.000 0.306 10 V C -0.618 175.450 176.094 -0.045 0.000 1.052 10 V CA -0.769 61.503 62.300 -0.046 0.000 0.885 10 V CB 1.437 33.237 31.823 -0.039 0.000 0.999 10 V HN 0.747 nan 8.190 nan 0.000 0.424 11 Q N 1.116 120.866 119.800 -0.084 0.000 2.458 11 Q HA 0.757 5.097 4.340 -0.000 0.000 0.282 11 Q C -0.360 175.577 176.000 -0.104 0.000 1.106 11 Q CA -0.685 55.076 55.803 -0.071 0.000 0.814 11 Q CB 2.772 31.475 28.738 -0.057 0.000 1.425 11 Q HN 0.981 nan 8.270 nan 0.000 0.437 12 T N -1.538 112.962 114.554 -0.089 0.000 2.940 12 T HA 0.773 5.123 4.350 -0.000 0.000 0.288 12 T C -0.683 173.980 174.700 -0.061 0.000 1.033 12 T CA -0.789 61.264 62.100 -0.078 0.000 1.033 12 T CB 0.592 69.341 68.868 -0.199 0.000 1.079 12 T HN 0.383 nan 8.240 nan 0.000 0.496 13 L N 2.896 124.115 121.223 -0.007 0.000 2.377 13 L HA 0.467 4.807 4.340 -0.000 0.000 0.270 13 L C -2.289 174.604 176.870 0.039 0.000 0.991 13 L CA -2.116 52.721 54.840 -0.005 0.000 0.851 13 L CB 2.143 44.195 42.059 -0.013 0.000 1.218 13 L HN 0.539 nan 8.230 nan 0.000 0.420 14 P HA 0.134 nan 4.420 nan 0.000 0.276 14 P C -0.301 176.945 177.300 -0.090 0.000 1.252 14 P CA -0.436 62.641 63.100 -0.038 0.000 0.802 14 P CB 1.191 32.871 31.700 -0.034 0.000 1.035 15 Q N -0.551 119.200 119.800 -0.081 0.000 2.172 15 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 15 Q C 0.922 176.851 176.000 -0.119 0.000 0.964 15 Q CA 1.326 57.070 55.803 -0.099 0.000 0.855 15 Q CB -0.104 28.594 28.738 -0.067 0.000 0.918 15 Q HN 0.659 nan 8.270 nan 0.000 0.444 16 T N -3.738 110.754 114.554 -0.102 0.000 2.930 16 T HA 0.240 4.590 4.350 -0.000 0.000 0.290 16 T C -0.258 174.373 174.700 -0.116 0.000 1.052 16 T CA -0.940 61.098 62.100 -0.103 0.000 1.017 16 T CB 1.824 70.652 68.868 -0.068 0.000 1.137 16 T HN 0.086 nan 8.240 nan 0.000 0.511 17 c N 3.552 122.076 118.600 -0.126 0.000 2.612 17 c HA 0.256 4.826 4.570 -0.000 0.000 0.403 17 c C 1.124 175.174 174.090 -0.067 0.000 1.056 17 c CA -0.133 56.109 56.329 -0.144 0.000 1.256 17 c CB -2.577 39.830 42.510 -0.172 0.000 1.741 17 c HN 0.907 nan 8.230 nan 0.000 0.542 18 D N 2.154 122.527 120.400 -0.044 0.000 2.368 18 D HA 0.388 5.028 4.640 -0.000 0.000 0.218 18 D C 0.579 176.893 176.300 0.023 0.000 1.112 18 D CA 0.388 54.383 54.000 -0.009 0.000 0.834 18 D CB 0.180 40.972 40.800 -0.012 0.000 0.953 18 D HN 0.723 nan 8.370 nan 0.000 0.505 19 G N -0.095 108.737 108.800 0.052 0.000 2.336 19 G HA2 0.176 4.136 3.960 -0.000 0.000 0.300 19 G HA3 0.176 4.136 3.960 -0.000 0.000 0.300 19 G C -2.553 172.464 174.900 0.196 0.000 1.375 19 G CA -0.790 44.368 45.100 0.097 0.000 0.885 19 G HN -0.245 nan 8.290 nan 0.000 0.599 20 P HA -0.057 nan 4.420 nan 0.000 0.216 20 P C 1.725 179.177 177.300 0.254 0.000 1.150 20 P CA 1.384 64.612 63.100 0.213 0.000 0.843 20 P CB 0.159 31.904 31.700 0.076 0.000 0.787 21 K N -0.647 119.850 120.400 0.161 0.000 2.211 21 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 21 K C 2.040 178.742 176.600 0.169 0.000 1.050 21 K CA 1.187 57.559 56.287 0.142 0.000 0.945 21 K CB -0.496 32.061 32.500 0.095 0.000 0.732 21 K HN 0.053 nan 8.250 nan 0.000 0.451 22 A N 1.057 123.958 122.820 0.135 0.000 2.125 22 A HA -0.160 4.159 4.320 -0.000 0.000 0.219 22 A C 1.536 179.161 177.584 0.069 0.000 1.156 22 A CA 1.107 53.182 52.037 0.063 0.000 0.671 22 A CB -0.563 18.400 19.000 -0.062 0.000 0.794 22 A HN 0.315 nan 8.150 nan 0.000 0.459 23 H N -0.508 118.654 119.070 0.153 0.000 2.470 23 H HA -0.050 4.506 4.556 -0.000 0.000 0.289 23 H C 1.974 177.484 175.328 0.302 0.000 1.033 23 H CA 1.843 58.009 56.048 0.196 0.000 1.331 23 H CB 0.138 29.969 29.762 0.114 0.000 1.414 23 H HN 0.699 nan 8.280 nan 0.000 0.545 24 T N -3.380 111.394 114.554 0.367 0.000 2.975 24 T HA 0.186 4.535 4.350 -0.000 0.000 0.257 24 T C 0.614 175.501 174.700 0.312 0.000 1.003 24 T CA -0.230 62.035 62.100 0.274 0.000 0.932 24 T CB 0.817 69.774 68.868 0.148 0.000 1.087 24 T HN 0.029 nan 8.240 nan 0.000 0.512 25 S N 0.501 116.401 115.700 0.333 0.000 2.533 25 S HA 0.718 5.187 4.470 -0.000 0.000 0.271 25 S C -1.954 172.805 174.600 0.265 0.000 1.143 25 S CA -0.988 57.352 58.200 0.233 0.000 0.891 25 S CB 1.013 64.284 63.200 0.119 0.000 1.105 25 S HN 0.510 nan 8.310 nan 0.000 0.468 26 F N 0.683 120.642 119.950 0.016 0.000 2.686 26 F HA 0.655 5.182 4.527 -0.000 0.000 0.311 26 F C -0.971 174.756 175.800 -0.122 0.000 1.128 26 F CA -1.100 56.858 58.000 -0.071 0.000 0.946 26 F CB 0.906 39.830 39.000 -0.127 0.000 1.336 26 F HN 0.447 nan 8.300 nan 0.000 0.457 27 Q N 1.635 121.453 119.800 0.030 0.000 2.222 27 Q HA 0.651 4.991 4.340 -0.000 0.000 0.252 27 Q C -1.037 174.863 176.000 -0.165 0.000 0.926 27 Q CA -0.810 54.903 55.803 -0.150 0.000 0.899 27 Q CB 2.696 31.375 28.738 -0.098 0.000 1.250 27 Q HN 0.613 nan 8.270 nan 0.000 0.441 28 I N 1.045 121.314 120.570 -0.502 0.000 2.336 28 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 28 I C -0.179 175.668 176.117 -0.451 0.000 0.991 28 I CA -0.344 60.621 61.300 -0.557 0.000 1.227 28 I CB 1.738 39.162 38.000 -0.960 0.000 1.366 28 I HN 0.404 nan 8.210 nan 0.000 0.466 29 S N 7.606 123.143 115.700 -0.272 0.000 2.640 29 S HA 0.651 5.121 4.470 -0.000 0.000 0.320 29 S C -0.767 173.760 174.600 -0.122 0.000 1.097 29 S CA -0.588 57.517 58.200 -0.159 0.000 1.092 29 S CB 0.321 63.461 63.200 -0.101 0.000 0.988 29 S HN 0.418 nan 8.310 nan 0.000 0.470 30 L N 3.786 124.963 121.223 -0.077 0.000 2.317 30 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 30 L C -0.039 176.826 176.870 -0.009 0.000 1.024 30 L CA -0.528 54.288 54.840 -0.041 0.000 0.810 30 L CB 2.074 44.127 42.059 -0.009 0.000 1.240 30 L HN 0.488 nan 8.230 nan 0.000 0.427 31 S N 1.927 117.627 115.700 0.000 0.000 2.532 31 S HA 0.705 5.174 4.470 -0.000 0.000 0.299 31 S C -0.953 173.671 174.600 0.040 0.000 1.105 31 S CA -0.617 57.595 58.200 0.020 0.000 1.018 31 S CB 2.279 65.489 63.200 0.017 0.000 1.021 31 S HN 0.377 nan 8.310 nan 0.000 0.483 32 V N 3.168 123.119 119.914 0.062 0.000 2.808 32 V HA 0.902 5.022 4.120 -0.000 0.000 0.308 32 V C -0.897 175.288 176.094 0.151 0.000 1.099 32 V CA -0.254 62.110 62.300 0.106 0.000 0.920 32 V CB 2.048 33.920 31.823 0.081 0.000 1.014 32 V HN 1.081 nan 8.190 nan 0.000 0.425 33 S N 5.219 121.042 115.700 0.205 0.000 2.651 33 S HA 0.689 5.158 4.470 -0.000 0.000 0.279 33 S C -1.415 173.356 174.600 0.286 0.000 1.148 33 S CA -0.669 57.661 58.200 0.217 0.000 0.837 33 S CB 1.800 65.075 63.200 0.125 0.000 1.138 33 S HN 1.096 nan 8.310 nan 0.000 0.478 34 Y N 1.500 121.840 120.300 0.067 0.000 2.331 34 Y HA 0.652 5.202 4.550 -0.000 0.000 0.338 34 Y C 0.422 176.260 175.900 -0.104 0.000 0.992 34 Y CA -0.895 57.125 58.100 -0.133 0.000 1.121 34 Y CB 1.111 39.445 38.460 -0.209 0.000 1.184 34 Y HN 0.782 nan 8.280 nan 0.000 0.469 35 I N 2.499 122.609 120.570 -0.767 0.000 4.160 35 I HA 0.587 4.757 4.170 -0.000 0.000 0.325 35 I C 0.642 176.397 176.117 -0.605 0.000 1.455 35 I CA -0.311 60.710 61.300 -0.465 0.000 1.142 35 I CB 0.249 38.110 38.000 -0.231 0.000 1.262 35 I HN 0.660 nan 8.210 nan 0.000 0.483 36 G N 1.501 109.561 108.800 -1.233 0.000 2.574 36 G HA2 0.279 4.238 3.960 -0.000 0.000 0.248 36 G HA3 0.279 4.238 3.960 -0.000 0.000 0.248 36 G C 0.897 175.674 174.900 -0.205 0.000 1.422 36 G CA 0.346 45.027 45.100 -0.698 0.000 1.051 36 G HN 0.290 nan 8.290 nan 0.000 0.560 37 S N -1.391 114.294 115.700 -0.025 0.000 2.461 37 S HA 0.118 4.587 4.470 -0.000 0.000 0.228 37 S C 1.188 175.849 174.600 0.101 0.000 1.005 37 S CA 0.155 58.372 58.200 0.028 0.000 0.942 37 S CB -0.047 63.157 63.200 0.007 0.000 0.776 37 S HN 0.441 nan 8.310 nan 0.000 0.514 38 R N 1.324 121.956 120.500 0.220 0.000 2.546 38 R HA 0.365 4.704 4.340 -0.000 0.000 0.266 38 R C -1.813 174.565 176.300 0.130 0.000 1.086 38 R CA -1.989 54.182 56.100 0.119 0.000 1.160 38 R CB -0.153 30.149 30.300 0.005 0.000 1.138 38 R HN 0.064 nan 8.270 nan 0.000 0.567 39 P HA -0.019 nan 4.420 nan 0.000 0.222 39 P C -0.769 176.528 177.300 -0.005 0.000 1.147 39 P CA 0.964 64.079 63.100 0.025 0.000 0.790 39 P CB 0.471 32.168 31.700 -0.005 0.000 0.780 40 A N -2.048 120.659 122.820 -0.187 0.000 2.567 40 A HA 0.516 4.836 4.320 -0.000 0.000 0.291 40 A C -0.391 176.748 177.584 -0.742 0.000 1.048 40 A CA -0.348 51.469 52.037 -0.366 0.000 0.661 40 A CB 0.190 19.103 19.000 -0.145 0.000 1.288 40 A HN -0.016 nan 8.150 nan 0.000 0.424 41 S N 1.050 116.304 115.700 -0.744 0.000 2.655 41 S HA 0.483 4.953 4.470 -0.000 0.000 0.265 41 S C 0.314 174.831 174.600 -0.139 0.000 1.240 41 S CA -0.471 57.429 58.200 -0.499 0.000 0.986 41 S CB 0.289 63.415 63.200 -0.122 0.000 0.985 41 S HN 0.712 nan 8.310 nan 0.000 0.562 42 N N 0.114 118.823 118.700 0.015 0.000 2.385 42 N HA 0.143 4.883 4.740 -0.000 0.000 0.291 42 N C 0.201 175.809 175.510 0.163 0.000 1.298 42 N CA -0.517 52.612 53.050 0.132 0.000 0.955 42 N CB -0.212 38.450 38.487 0.292 0.000 1.096 42 N HN 0.811 nan 8.380 nan 0.000 0.543 43 M N 0.762 120.497 119.600 0.224 0.000 2.240 43 M HA 0.077 4.556 4.480 -0.000 0.000 0.346 43 M C -0.605 175.744 176.300 0.082 0.000 1.236 43 M CA 0.378 55.754 55.300 0.127 0.000 0.986 43 M CB 0.131 32.790 32.600 0.097 0.000 1.786 43 M HN 0.554 nan 8.290 nan 0.000 0.457 44 A N 6.410 129.218 122.820 -0.020 0.000 2.454 44 A HA 0.813 5.133 4.320 -0.000 0.000 0.302 44 A C -1.145 176.219 177.584 -0.367 0.000 1.079 44 A CA -0.850 51.112 52.037 -0.126 0.000 0.731 44 A CB 1.252 20.228 19.000 -0.039 0.000 1.299 44 A HN 0.866 nan 8.150 nan 0.000 0.413 45 I N 1.659 121.829 120.570 -0.667 0.000 2.404 45 I HA 0.369 4.539 4.170 -0.000 0.000 0.293 45 I C -0.764 174.960 176.117 -0.654 0.000 0.992 45 I CA -0.934 59.893 61.300 -0.789 0.000 1.149 45 I CB 1.926 39.288 38.000 -1.064 0.000 1.315 45 I HN 0.294 nan 8.210 nan 0.000 0.446 46 V N 4.834 124.525 119.914 -0.371 0.000 2.383 46 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 46 V C -0.221 175.808 176.094 -0.108 0.000 1.036 46 V CA -0.337 61.837 62.300 -0.211 0.000 0.889 46 V CB 1.482 33.233 31.823 -0.119 0.000 0.985 46 V HN 0.635 nan 8.190 nan 0.000 0.459 47 D N 4.720 125.113 120.400 -0.012 0.000 2.414 47 D HA 0.339 4.978 4.640 -0.000 0.000 0.232 47 D C -0.815 175.579 176.300 0.156 0.000 1.070 47 D CA -0.224 53.841 54.000 0.108 0.000 0.839 47 D CB 1.909 42.827 40.800 0.196 0.000 1.079 47 D HN 0.258 nan 8.370 nan 0.000 0.521 48 V N 4.515 124.526 119.914 0.161 0.000 2.350 48 V HA 0.226 4.346 4.120 -0.000 0.000 0.276 48 V C 0.460 176.640 176.094 0.143 0.000 1.028 48 V CA -0.863 61.549 62.300 0.188 0.000 0.860 48 V CB 1.215 33.187 31.823 0.248 0.000 0.990 48 V HN 0.406 nan 8.190 nan 0.000 0.453 49 K N 5.559 126.004 120.400 0.075 0.000 2.218 49 K HA 0.395 4.715 4.320 -0.000 0.000 0.276 49 K C 0.002 176.620 176.600 0.030 0.000 1.022 49 K CA -0.278 55.887 56.287 -0.202 0.000 0.946 49 K CB 0.628 32.969 32.500 -0.265 0.000 1.000 49 K HN 0.470 nan 8.250 nan 0.000 0.468 50 M N 3.644 123.236 119.600 -0.013 0.000 2.233 50 M HA 0.110 4.590 4.480 -0.000 0.000 0.350 50 M C -0.314 176.041 176.300 0.091 0.000 1.176 50 M CA -0.483 54.896 55.300 0.131 0.000 1.150 50 M CB 0.942 33.622 32.600 0.133 0.000 1.530 50 M HN 0.378 nan 8.290 nan 0.000 0.459 51 V N 2.772 122.761 119.914 0.125 0.000 2.901 51 V HA -0.057 4.063 4.120 -0.000 0.000 0.307 51 V C 0.834 177.074 176.094 0.244 0.000 1.084 51 V CA -0.021 62.338 62.300 0.098 0.000 1.184 51 V CB 0.422 32.286 31.823 0.069 0.000 0.941 51 V HN 0.943 nan 8.190 nan 0.000 0.493 52 S N 3.315 119.112 115.700 0.161 0.000 2.575 52 S HA 0.326 4.796 4.470 -0.000 0.000 0.295 52 S C 1.278 175.978 174.600 0.165 0.000 1.267 52 S CA 0.529 58.807 58.200 0.131 0.000 1.074 52 S CB 0.194 63.440 63.200 0.076 0.000 0.829 52 S HN 1.625 nan 8.310 nan 0.000 0.497 53 G N 2.110 110.955 108.800 0.075 0.000 2.176 53 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 53 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 53 G C -0.101 174.692 174.900 -0.179 0.000 0.979 53 G CA -0.295 44.769 45.100 -0.059 0.000 0.641 53 G HN 0.557 nan 8.290 nan 0.000 0.530 54 F N 0.867 120.842 119.950 0.042 0.000 2.425 54 F HA 0.765 5.291 4.527 -0.000 0.000 0.331 54 F C 0.833 176.644 175.800 0.018 0.000 1.085 54 F CA -0.692 57.327 58.000 0.031 0.000 1.028 54 F CB 1.394 40.421 39.000 0.044 0.000 1.177 54 F HN 0.253 nan 8.300 nan 0.000 0.487 55 I N 0.958 121.630 120.570 0.169 0.000 2.785 55 I HA 0.665 4.835 4.170 -0.000 0.000 0.302 55 I C -2.912 173.276 176.117 0.118 0.000 1.069 55 I CA -2.696 58.672 61.300 0.113 0.000 1.045 55 I CB 2.291 40.323 38.000 0.054 0.000 1.236 55 I HN 0.200 nan 8.210 nan 0.000 0.429 56 P HA 0.177 nan 4.420 nan 0.000 0.282 56 P C -0.871 176.476 177.300 0.080 0.000 1.249 56 P CA -0.388 62.793 63.100 0.136 0.000 0.806 56 P CB 1.678 33.435 31.700 0.095 0.000 0.984 57 L N 3.621 124.899 121.223 0.092 0.000 2.325 57 L HA 0.159 4.499 4.340 -0.000 0.000 0.284 57 L C 1.797 178.687 176.870 0.034 0.000 1.089 57 L CA 0.163 55.034 54.840 0.053 0.000 0.836 57 L CB -0.331 41.758 42.059 0.050 0.000 1.184 57 L HN 0.424 nan 8.230 nan 0.000 0.444 58 K N 6.306 126.712 120.400 0.010 0.000 2.034 58 K HA -0.112 4.207 4.320 -0.000 0.000 0.214 58 K C -0.981 175.610 176.600 -0.015 0.000 1.051 58 K CA 1.895 58.174 56.287 -0.013 0.000 0.931 58 K CB -0.831 31.662 32.500 -0.012 0.000 0.715 58 K HN 0.605 nan 8.250 nan 0.000 0.446 59 P HA -0.138 nan 4.420 nan 0.000 0.220 59 P C 1.280 178.583 177.300 0.006 0.000 1.148 59 P CA 1.853 64.952 63.100 -0.002 0.000 0.803 59 P CB -0.345 31.358 31.700 0.004 0.000 0.782 60 T N -3.560 111.009 114.554 0.026 0.000 3.023 60 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 60 T C 1.845 176.567 174.700 0.037 0.000 1.093 60 T CA 0.615 62.748 62.100 0.055 0.000 1.129 60 T CB -1.250 67.681 68.868 0.106 0.000 0.899 60 T HN -0.116 nan 8.240 nan 0.000 0.491 61 V N 1.561 121.452 119.914 -0.038 0.000 2.323 61 V HA -0.057 4.063 4.120 -0.000 0.000 0.244 61 V C 2.837 178.872 176.094 -0.099 0.000 1.041 61 V CA 1.338 63.541 62.300 -0.162 0.000 1.025 61 V CB -0.439 31.237 31.823 -0.245 0.000 0.656 61 V HN 0.335 nan 8.190 nan 0.000 0.451 62 K N -0.276 120.086 120.400 -0.064 0.000 2.147 62 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 62 K C 2.011 178.591 176.600 -0.033 0.000 1.049 62 K CA 1.416 57.673 56.287 -0.050 0.000 0.936 62 K CB -0.617 31.861 32.500 -0.038 0.000 0.722 62 K HN 0.395 nan 8.250 nan 0.000 0.446 63 M N 0.878 120.467 119.600 -0.018 0.000 2.358 63 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 63 M C 1.543 177.841 176.300 -0.002 0.000 1.064 63 M CA 1.162 56.459 55.300 -0.004 0.000 1.093 63 M CB -0.263 32.343 32.600 0.010 0.000 1.401 63 M HN 0.016 nan 8.290 nan 0.000 0.440 64 L N -0.689 120.529 121.223 -0.008 0.000 2.265 64 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 64 L C 1.836 178.700 176.870 -0.010 0.000 1.117 64 L CA 1.005 55.843 54.840 -0.003 0.000 0.782 64 L CB -0.844 41.207 42.059 -0.014 0.000 0.914 64 L HN 0.356 nan 8.230 nan 0.000 0.441 65 E N -0.142 120.045 120.200 -0.022 0.000 2.418 65 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 65 E C 1.923 178.514 176.600 -0.016 0.000 1.026 65 E CA 0.224 56.609 56.400 -0.024 0.000 0.862 65 E CB 0.064 29.741 29.700 -0.039 0.000 0.799 65 E HN 0.235 nan 8.360 nan 0.000 0.518 66 R N 0.555 121.049 120.500 -0.010 0.000 2.280 66 R HA 0.054 4.394 4.340 -0.000 0.000 0.207 66 R C 1.446 177.746 176.300 -0.000 0.000 1.043 66 R CA 0.315 56.412 56.100 -0.005 0.000 1.006 66 R CB -0.209 30.090 30.300 -0.002 0.000 0.885 66 R HN -0.041 nan 8.270 nan 0.000 0.467 67 S N -0.118 115.583 115.700 0.002 0.000 2.397 67 S HA 0.113 4.583 4.470 -0.000 0.000 0.261 67 S C 0.522 175.127 174.600 0.008 0.000 1.187 67 S CA -0.521 57.684 58.200 0.008 0.000 1.023 67 S CB 0.244 63.452 63.200 0.013 0.000 1.103 67 S HN 0.216 nan 8.310 nan 0.000 0.474 68 N N 0.837 119.545 118.700 0.013 0.000 2.484 68 N HA 0.209 4.949 4.740 -0.000 0.000 0.245 68 N C -1.193 174.328 175.510 0.018 0.000 1.184 68 N CA 0.126 53.186 53.050 0.017 0.000 0.884 68 N CB 0.148 38.649 38.487 0.023 0.000 1.182 68 N HN 0.133 nan 8.380 nan 0.000 0.493 69 V N 0.054 119.975 119.914 0.012 0.000 2.531 69 V HA 0.234 4.353 4.120 -0.000 0.000 0.301 69 V C 0.629 176.722 176.094 -0.001 0.000 1.034 69 V CA -0.415 61.893 62.300 0.014 0.000 0.865 69 V CB 2.106 33.934 31.823 0.009 0.000 0.995 69 V HN 0.078 nan 8.190 nan 0.000 0.424 70 S N 3.531 119.230 115.700 -0.002 0.000 2.578 70 S HA 0.338 4.808 4.470 -0.000 0.000 0.228 70 S C 0.388 174.929 174.600 -0.098 0.000 1.022 70 S CA -0.177 57.999 58.200 -0.040 0.000 0.967 70 S CB 0.237 63.417 63.200 -0.034 0.000 0.914 70 S HN 0.727 nan 8.310 nan 0.000 0.515 71 R N 1.187 121.622 120.500 -0.108 0.000 2.663 71 R HA 0.458 4.798 4.340 -0.000 0.000 0.267 71 R C -1.717 174.510 176.300 -0.122 0.000 1.038 71 R CA -0.290 55.671 56.100 -0.232 0.000 0.886 71 R CB 1.410 31.363 30.300 -0.579 0.000 1.249 71 R HN 0.233 nan 8.270 nan 0.000 0.463 72 T N -1.011 113.468 114.554 -0.124 0.000 2.896 72 T HA 0.565 4.915 4.350 -0.000 0.000 0.297 72 T C -1.027 173.635 174.700 -0.064 0.000 1.108 72 T CA -0.832 61.239 62.100 -0.049 0.000 1.004 72 T CB 2.073 70.893 68.868 -0.081 0.000 1.159 72 T HN 0.606 nan 8.240 nan 0.000 0.499 73 E N 0.733 120.927 120.200 -0.011 0.000 2.343 73 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 73 E C -1.889 174.710 176.600 -0.002 0.000 0.910 73 E CA -0.938 55.461 56.400 -0.001 0.000 0.757 73 E CB 2.458 32.191 29.700 0.055 0.000 1.218 73 E HN 0.583 nan 8.360 nan 0.000 0.435 74 V N 3.245 123.155 119.914 -0.006 0.000 2.350 74 V HA 0.501 4.621 4.120 -0.000 0.000 0.285 74 V C -0.772 175.344 176.094 0.036 0.000 1.014 74 V CA -0.471 61.835 62.300 0.009 0.000 0.831 74 V CB 1.049 32.865 31.823 -0.011 0.000 1.000 74 V HN 0.668 nan 8.190 nan 0.000 0.433 75 S N 3.261 119.004 115.700 0.071 0.000 2.572 75 S HA 0.536 5.006 4.470 -0.000 0.000 0.274 75 S C -0.224 174.447 174.600 0.118 0.000 1.150 75 S CA -0.878 57.364 58.200 0.071 0.000 0.944 75 S CB 1.507 64.737 63.200 0.049 0.000 1.071 75 S HN 0.674 nan 8.310 nan 0.000 0.479 76 N N 2.746 121.509 118.700 0.104 0.000 2.738 76 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 76 N C -0.385 175.255 175.510 0.217 0.000 1.047 76 N CA 1.015 54.147 53.050 0.137 0.000 0.707 76 N CB -1.333 37.227 38.487 0.121 0.000 0.937 76 N HN 0.906 nan 8.380 nan 0.000 0.545 77 N N -1.291 117.493 118.700 0.140 0.000 2.782 77 N HA -0.203 4.536 4.740 -0.000 0.000 0.251 77 N C -0.819 174.688 175.510 -0.004 0.000 1.101 77 N CA 1.110 54.208 53.050 0.079 0.000 0.764 77 N CB -1.283 37.231 38.487 0.045 0.000 1.122 77 N HN 0.668 nan 8.380 nan 0.000 0.561 78 H N -0.678 118.429 119.070 0.061 0.000 2.572 78 H HA 0.473 5.029 4.556 -0.000 0.000 0.359 78 H C -0.272 175.077 175.328 0.035 0.000 1.134 78 H CA -0.630 55.456 56.048 0.065 0.000 1.187 78 H CB 2.199 31.996 29.762 0.057 0.000 1.597 78 H HN -0.209 nan 8.280 nan 0.000 0.524 79 V N 5.112 125.096 119.914 0.117 0.000 2.370 79 V HA 0.202 4.322 4.120 -0.000 0.000 0.279 79 V C 0.155 176.258 176.094 0.014 0.000 1.029 79 V CA -0.535 61.756 62.300 -0.015 0.000 0.870 79 V CB 1.141 32.828 31.823 -0.227 0.000 0.984 79 V HN 0.433 nan 8.190 nan 0.000 0.451 80 L N 6.626 127.865 121.223 0.026 0.000 2.295 80 L HA 0.636 4.976 4.340 -0.000 0.000 0.285 80 L C -0.622 176.279 176.870 0.052 0.000 1.035 80 L CA -0.410 54.459 54.840 0.048 0.000 0.806 80 L CB 1.547 43.687 42.059 0.136 0.000 1.214 80 L HN 0.481 nan 8.230 nan 0.000 0.426 81 I N 2.790 123.356 120.570 -0.006 0.000 2.410 81 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 81 I C -1.084 175.043 176.117 0.016 0.000 1.009 81 I CA -0.581 60.734 61.300 0.025 0.000 1.111 81 I CB 1.433 39.408 38.000 -0.041 0.000 1.262 81 I HN 0.343 nan 8.210 nan 0.000 0.443 82 Y N 6.508 126.737 120.300 -0.118 0.000 2.477 82 Y HA 0.413 4.963 4.550 -0.000 0.000 0.349 82 Y C 0.097 175.936 175.900 -0.101 0.000 0.977 82 Y CA -0.677 57.342 58.100 -0.134 0.000 1.214 82 Y CB 0.589 38.958 38.460 -0.152 0.000 1.124 82 Y HN 0.336 nan 8.280 nan 0.000 0.521 83 L N 3.913 125.130 121.223 -0.009 0.000 2.290 83 L HA 0.215 4.555 4.340 -0.000 0.000 0.284 83 L C 0.756 177.642 176.870 0.027 0.000 1.078 83 L CA -0.464 54.380 54.840 0.007 0.000 0.815 83 L CB 0.919 42.972 42.059 -0.010 0.000 1.162 83 L HN 0.540 nan 8.230 nan 0.000 0.435 84 D N 1.633 122.054 120.400 0.036 0.000 2.104 84 D HA -0.118 4.521 4.640 -0.000 0.000 0.194 84 D C 0.605 176.933 176.300 0.047 0.000 0.994 84 D CA 1.677 55.700 54.000 0.038 0.000 0.830 84 D CB 0.173 40.990 40.800 0.029 0.000 0.959 84 D HN 0.427 nan 8.370 nan 0.000 0.452 85 K N -0.693 119.737 120.400 0.049 0.000 2.580 85 K HA 0.328 4.648 4.320 -0.000 0.000 0.258 85 K C -2.099 174.540 176.600 0.066 0.000 0.936 85 K CA -0.417 55.898 56.287 0.047 0.000 0.852 85 K CB 1.618 34.133 32.500 0.026 0.000 1.329 85 K HN -0.248 nan 8.250 nan 0.000 0.430 86 V N 3.294 123.261 119.914 0.088 0.000 2.459 86 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 86 V C 0.432 176.588 176.094 0.103 0.000 1.029 86 V CA -0.399 61.994 62.300 0.155 0.000 0.874 86 V CB 1.318 33.358 31.823 0.362 0.000 0.985 86 V HN 1.004 nan 8.190 nan 0.000 0.438 87 T N 0.264 114.887 114.554 0.114 0.000 2.768 87 T HA 0.270 4.620 4.350 -0.000 0.000 0.268 87 T C 1.077 175.864 174.700 0.145 0.000 0.969 87 T CA -0.190 61.973 62.100 0.105 0.000 1.008 87 T CB 0.915 69.820 68.868 0.063 0.000 1.371 87 T HN 0.563 nan 8.240 nan 0.000 0.587 88 N N 0.265 119.033 118.700 0.112 0.000 2.520 88 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 88 N C -0.188 175.365 175.510 0.071 0.000 1.068 88 N CA 0.387 53.490 53.050 0.088 0.000 0.911 88 N CB -0.419 38.104 38.487 0.060 0.000 0.961 88 N HN 0.565 nan 8.380 nan 0.000 0.446 89 E N 1.072 121.314 120.200 0.070 0.000 2.313 89 E HA 0.156 4.505 4.350 -0.000 0.000 0.276 89 E C -0.246 176.396 176.600 0.069 0.000 1.031 89 E CA -0.129 56.306 56.400 0.058 0.000 0.857 89 E CB 0.719 30.447 29.700 0.047 0.000 1.040 89 E HN 0.030 nan 8.360 nan 0.000 0.408 90 T N 2.830 117.418 114.554 0.057 0.000 2.834 90 T HA 0.182 4.532 4.350 -0.000 0.000 0.298 90 T C 0.117 174.850 174.700 0.055 0.000 0.966 90 T CA -0.310 61.826 62.100 0.060 0.000 1.141 90 T CB 0.070 68.966 68.868 0.045 0.000 0.905 90 T HN 0.180 nan 8.240 nan 0.000 0.535 91 L N 4.428 125.688 121.223 0.063 0.000 2.282 91 L HA 0.544 4.884 4.340 -0.000 0.000 0.288 91 L C -0.097 176.797 176.870 0.041 0.000 1.033 91 L CA 0.073 54.944 54.840 0.051 0.000 0.807 91 L CB 1.451 43.544 42.059 0.057 0.000 1.209 91 L HN 0.533 nan 8.230 nan 0.000 0.423 92 T N 6.458 121.031 114.554 0.032 0.000 2.797 92 T HA 0.673 5.023 4.350 -0.000 0.000 0.279 92 T C -0.561 174.157 174.700 0.029 0.000 0.991 92 T CA -0.290 61.825 62.100 0.024 0.000 0.979 92 T CB 0.910 69.787 68.868 0.015 0.000 0.943 92 T HN 0.478 nan 8.240 nan 0.000 0.444 93 L N 2.793 124.037 121.223 0.035 0.000 2.385 93 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 93 L C -0.191 176.721 176.870 0.070 0.000 0.990 93 L CA -0.812 54.067 54.840 0.065 0.000 0.821 93 L CB 2.262 44.376 42.059 0.090 0.000 1.279 93 L HN 0.570 nan 8.230 nan 0.000 0.412 94 T N 2.890 117.494 114.554 0.083 0.000 2.881 94 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 94 T C -0.811 173.964 174.700 0.125 0.000 1.000 94 T CA -0.463 61.650 62.100 0.021 0.000 0.978 94 T CB 1.393 70.251 68.868 -0.017 0.000 0.997 94 T HN 0.422 nan 8.240 nan 0.000 0.443 95 F N -0.861 119.051 119.950 -0.063 0.000 2.715 95 F HA 0.847 5.374 4.527 -0.000 0.000 0.318 95 F C -0.652 175.094 175.800 -0.089 0.000 1.141 95 F CA -1.143 56.819 58.000 -0.064 0.000 0.950 95 F CB 0.847 39.811 39.000 -0.060 0.000 1.374 95 F HN 0.313 nan 8.300 nan 0.000 0.477 96 T N 1.965 116.569 114.554 0.083 0.000 2.859 96 T HA 0.659 5.009 4.350 -0.000 0.000 0.281 96 T C -0.564 174.109 174.700 -0.045 0.000 1.005 96 T CA -0.466 61.594 62.100 -0.066 0.000 1.025 96 T CB 1.558 70.424 68.868 -0.005 0.000 0.977 96 T HN 0.909 nan 8.240 nan 0.000 0.458 97 V N 1.243 121.005 119.914 -0.254 0.000 3.001 97 V HA 0.845 4.964 4.120 -0.000 0.000 0.314 97 V C -1.238 174.814 176.094 -0.071 0.000 1.099 97 V CA -1.117 61.081 62.300 -0.170 0.000 0.989 97 V CB 1.688 33.316 31.823 -0.325 0.000 1.040 97 V HN 0.770 nan 8.190 nan 0.000 0.434 98 L N 1.919 123.218 121.223 0.126 0.000 2.401 98 L HA 0.546 4.886 4.340 -0.000 0.000 0.266 98 L C -0.255 176.651 176.870 0.060 0.000 0.991 98 L CA -0.504 54.417 54.840 0.134 0.000 0.818 98 L CB 2.114 44.201 42.059 0.046 0.000 1.321 98 L HN 0.874 nan 8.230 nan 0.000 0.413 99 Q N 1.642 121.352 119.800 -0.150 0.000 2.307 99 Q HA -0.022 4.318 4.340 -0.000 0.000 0.261 99 Q C -0.069 175.735 176.000 -0.326 0.000 1.051 99 Q CA 0.007 55.396 55.803 -0.690 0.000 0.911 99 Q CB 1.010 29.396 28.738 -0.586 0.000 1.227 99 Q HN 0.631 nan 8.270 nan 0.000 0.418 100 D N 3.644 123.869 120.400 -0.291 0.000 2.149 100 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 100 D C -0.374 175.842 176.300 -0.140 0.000 0.967 100 D CA 0.908 54.820 54.000 -0.148 0.000 0.848 100 D CB 0.439 41.186 40.800 -0.089 0.000 0.998 100 D HN 0.538 nan 8.370 nan 0.000 0.474 101 I N 1.402 121.869 120.570 -0.172 0.000 2.447 101 I HA 0.328 4.497 4.170 -0.000 0.000 0.287 101 I C -2.379 173.648 176.117 -0.150 0.000 1.023 101 I CA -2.390 58.837 61.300 -0.122 0.000 1.083 101 I CB 2.089 40.045 38.000 -0.073 0.000 1.245 101 I HN -0.135 nan 8.210 nan 0.000 0.434 102 P HA 0.297 nan 4.420 nan 0.000 0.276 102 P C -0.854 176.428 177.300 -0.029 0.000 1.230 102 P CA -0.224 62.833 63.100 -0.072 0.000 0.776 102 P CB 1.217 32.895 31.700 -0.037 0.000 0.888 103 V N 4.359 124.275 119.914 0.003 0.000 2.735 103 V HA 0.411 4.531 4.120 -0.000 0.000 0.310 103 V C 0.640 176.758 176.094 0.039 0.000 1.061 103 V CA -0.917 61.395 62.300 0.021 0.000 0.913 103 V CB 2.150 33.991 31.823 0.030 0.000 1.005 103 V HN 0.484 nan 8.190 nan 0.000 0.428 104 R N 1.986 122.503 120.500 0.028 0.000 2.560 104 R HA 0.388 4.728 4.340 -0.000 0.000 0.270 104 R C -0.506 175.812 176.300 0.030 0.000 1.074 104 R CA -0.497 55.621 56.100 0.031 0.000 1.140 104 R CB 0.258 30.570 30.300 0.021 0.000 1.073 104 R HN 0.787 nan 8.270 nan 0.000 0.527 105 D N 0.609 121.025 120.400 0.027 0.000 2.746 105 D HA -0.145 4.495 4.640 -0.000 0.000 0.236 105 D C -0.384 175.926 176.300 0.016 0.000 1.129 105 D CA 0.671 54.681 54.000 0.016 0.000 0.691 105 D CB -1.009 39.797 40.800 0.010 0.000 1.077 105 D HN 0.438 nan 8.370 nan 0.000 0.432 106 L N 0.137 121.377 121.223 0.028 0.000 2.628 106 L HA -0.071 4.269 4.340 -0.000 0.000 0.274 106 L C 1.333 178.192 176.870 -0.017 0.000 1.209 106 L CA 0.787 55.644 54.840 0.028 0.000 0.930 106 L CB 0.227 42.319 42.059 0.055 0.000 1.183 106 L HN -0.203 nan 8.230 nan 0.000 0.492 107 K N 4.236 124.618 120.400 -0.030 0.000 2.106 107 K HA 0.523 4.843 4.320 -0.000 0.000 0.246 107 K C -2.143 174.387 176.600 -0.116 0.000 0.987 107 K CA -2.058 54.192 56.287 -0.060 0.000 0.904 107 K CB 0.610 33.083 32.500 -0.045 0.000 1.071 107 K HN 0.196 nan 8.250 nan 0.000 0.453 108 P HA 0.077 nan 4.420 nan 0.000 0.268 108 P C -1.144 176.005 177.300 -0.251 0.000 1.208 108 P CA -0.070 62.897 63.100 -0.220 0.000 0.777 108 P CB 0.510 32.119 31.700 -0.151 0.000 0.875 109 A N 2.412 124.970 122.820 -0.437 0.000 2.350 109 A HA 0.619 4.939 4.320 -0.000 0.000 0.324 109 A C -0.536 176.938 177.584 -0.182 0.000 1.118 109 A CA -0.886 50.946 52.037 -0.342 0.000 0.783 109 A CB 0.682 19.416 19.000 -0.444 0.000 1.236 109 A HN 0.624 nan 8.150 nan 0.000 0.457 110 I N 2.196 122.743 120.570 -0.039 0.000 2.499 110 I HA 0.568 4.738 4.170 -0.000 0.000 0.296 110 I C -1.068 175.123 176.117 0.123 0.000 0.992 110 I CA -0.545 60.779 61.300 0.040 0.000 1.297 110 I CB 1.376 39.391 38.000 0.024 0.000 1.410 110 I HN 0.357 nan 8.210 nan 0.000 0.507 111 V N 7.052 127.044 119.914 0.130 0.000 2.540 111 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 111 V C -0.578 175.561 176.094 0.076 0.000 1.035 111 V CA -0.738 61.638 62.300 0.126 0.000 0.873 111 V CB 1.807 33.703 31.823 0.121 0.000 0.992 111 V HN 0.686 nan 8.190 nan 0.000 0.428 112 K N 3.128 123.579 120.400 0.086 0.000 2.318 112 K HA 0.855 5.174 4.320 -0.000 0.000 0.249 112 K C -1.341 175.288 176.600 0.047 0.000 0.942 112 K CA -0.889 55.451 56.287 0.088 0.000 0.808 112 K CB 2.948 35.527 32.500 0.132 0.000 1.189 112 K HN 0.405 nan 8.250 nan 0.000 0.428 113 V N 3.276 123.193 119.914 0.005 0.000 2.709 113 V HA 0.682 4.802 4.120 -0.000 0.000 0.308 113 V C -2.061 173.958 176.094 -0.126 0.000 1.062 113 V CA -0.419 61.736 62.300 -0.243 0.000 0.901 113 V CB 1.177 32.702 31.823 -0.497 0.000 1.003 113 V HN 0.776 nan 8.190 nan 0.000 0.425 114 Y N 2.410 122.576 120.300 -0.223 0.000 2.552 114 Y HA 0.586 5.136 4.550 -0.000 0.000 0.337 114 Y C -0.662 175.289 175.900 0.086 0.000 1.094 114 Y CA -1.335 56.790 58.100 0.042 0.000 1.028 114 Y CB 1.041 39.570 38.460 0.115 0.000 1.321 114 Y HN 0.627 nan 8.280 nan 0.000 0.456 115 D N 1.355 122.024 120.400 0.448 0.000 2.424 115 D HA -0.071 4.569 4.640 -0.000 0.000 0.244 115 D C 0.028 176.498 176.300 0.283 0.000 1.134 115 D CA 0.330 54.546 54.000 0.361 0.000 0.881 115 D CB 0.774 41.812 40.800 0.397 0.000 1.191 115 D HN 0.853 nan 8.370 nan 0.000 0.445 116 Y N 3.554 123.850 120.300 -0.006 0.000 2.439 116 Y HA -0.168 4.382 4.550 -0.000 0.000 0.292 116 Y C 0.673 176.422 175.900 -0.251 0.000 1.130 116 Y CA 1.397 59.380 58.100 -0.196 0.000 1.254 116 Y CB 0.155 38.314 38.460 -0.500 0.000 1.000 116 Y HN 0.483 nan 8.280 nan 0.000 0.554 117 Y N -1.168 119.248 120.300 0.194 0.000 2.526 117 Y HA 0.225 4.774 4.550 -0.000 0.000 0.265 117 Y C 0.469 176.420 175.900 0.085 0.000 1.092 117 Y CA -0.236 57.932 58.100 0.114 0.000 1.277 117 Y CB 0.292 38.841 38.460 0.147 0.000 1.228 117 Y HN -0.117 nan 8.280 nan 0.000 0.507 118 E N 1.454 121.804 120.200 0.250 0.000 2.151 118 E HA 0.288 4.638 4.350 -0.000 0.000 0.275 118 E C -0.302 176.401 176.600 0.171 0.000 0.936 118 E CA -0.512 55.995 56.400 0.178 0.000 0.777 118 E CB 1.127 30.918 29.700 0.153 0.000 1.108 118 E HN 0.185 nan 8.360 nan 0.000 0.401 119 T N 1.729 116.361 114.554 0.131 0.000 2.813 119 T HA 0.071 4.421 4.350 -0.000 0.000 0.297 119 T C 0.450 175.241 174.700 0.151 0.000 1.036 119 T CA -0.111 62.076 62.100 0.146 0.000 1.044 119 T CB 0.604 69.533 68.868 0.101 0.000 0.993 119 T HN 0.677 nan 8.240 nan 0.000 0.535 120 D N 0.386 120.914 120.400 0.214 0.000 2.708 120 D HA -0.144 4.496 4.640 -0.000 0.000 0.236 120 D C -0.519 175.711 176.300 -0.116 0.000 1.146 120 D CA 0.713 54.709 54.000 -0.006 0.000 0.662 120 D CB -0.953 39.824 40.800 -0.039 0.000 1.059 120 D HN 0.675 nan 8.370 nan 0.000 0.428 121 E N 0.842 121.098 120.200 0.093 0.000 3.037 121 E HA 0.322 4.672 4.350 -0.000 0.000 0.220 121 E C -0.220 176.685 176.600 0.508 0.000 1.142 121 E CA -0.507 56.016 56.400 0.206 0.000 0.888 121 E CB -0.030 29.849 29.700 0.300 0.000 1.329 121 E HN 0.337 nan 8.360 nan 0.000 0.409 122 F N -0.590 119.641 119.950 0.468 0.000 2.662 122 F HA 0.908 5.435 4.527 -0.000 0.000 0.312 122 F C -1.060 175.040 175.800 0.500 0.000 1.113 122 F CA -1.530 56.743 58.000 0.456 0.000 0.951 122 F CB 1.093 40.275 39.000 0.303 0.000 1.344 122 F HN 0.051 nan 8.300 nan 0.000 0.462 123 A N 0.759 123.934 122.820 0.592 0.000 2.556 123 A HA 0.900 5.220 4.320 -0.000 0.000 0.294 123 A C -1.366 176.267 177.584 0.082 0.000 1.091 123 A CA -0.340 51.864 52.037 0.277 0.000 0.704 123 A CB 1.677 20.785 19.000 0.179 0.000 1.300 123 A HN 2.071 nan 8.150 nan 0.000 0.406 124 V N -2.234 117.589 119.914 -0.153 0.000 2.962 124 V HA 1.048 5.168 4.120 -0.000 0.000 0.313 124 V C -0.187 175.832 176.094 -0.124 0.000 1.099 124 V CA -0.070 62.175 62.300 -0.091 0.000 0.971 124 V CB 1.124 32.909 31.823 -0.064 0.000 1.028 124 V HN 2.507 nan 8.190 nan 0.000 0.430 125 A N 2.844 125.638 122.820 -0.042 0.000 2.588 125 A HA 0.972 5.291 4.320 -0.000 0.000 0.290 125 A C -0.866 176.736 177.584 0.030 0.000 1.136 125 A CA -0.193 51.831 52.037 -0.022 0.000 0.681 125 A CB 1.927 20.922 19.000 -0.007 0.000 1.282 125 A HN 1.520 nan 8.150 nan 0.000 0.421 126 E N -1.014 119.212 120.200 0.044 0.000 2.429 126 E HA 0.768 5.118 4.350 -0.000 0.000 0.276 126 E C -1.464 175.212 176.600 0.127 0.000 0.953 126 E CA -0.751 55.685 56.400 0.060 0.000 0.787 126 E CB 1.822 31.508 29.700 -0.023 0.000 1.307 126 E HN 1.331 nan 8.360 nan 0.000 0.458 127 Y N -1.314 118.959 120.300 -0.045 0.000 2.625 127 Y HA 0.793 5.342 4.550 -0.000 0.000 0.338 127 Y C -1.262 174.586 175.900 -0.087 0.000 1.123 127 Y CA -1.087 56.972 58.100 -0.069 0.000 1.046 127 Y CB 1.826 40.247 38.460 -0.064 0.000 1.299 127 Y HN 0.475 nan 8.280 nan 0.000 0.464 128 S N 0.826 116.426 115.700 -0.166 0.000 2.542 128 S HA 0.816 5.286 4.470 -0.000 0.000 0.293 128 S C -0.598 173.813 174.600 -0.315 0.000 1.089 128 S CA -0.517 57.513 58.200 -0.283 0.000 0.961 128 S CB 1.596 64.680 63.200 -0.194 0.000 1.062 128 S HN 1.057 nan 8.310 nan 0.000 0.483 129 A N 3.304 125.886 122.820 -0.396 0.000 2.531 129 A HA 0.321 4.641 4.320 -0.000 0.000 0.236 129 A C -1.412 175.820 177.584 -0.586 0.000 1.062 129 A CA -0.707 50.889 52.037 -0.734 0.000 0.760 129 A CB -0.373 18.371 19.000 -0.427 0.000 0.995 129 A HN 0.583 nan 8.150 nan 0.000 0.501 130 P HA -0.069 nan 4.420 nan 0.000 0.221 130 P C 0.624 177.744 177.300 -0.301 0.000 1.145 130 P CA 1.154 63.995 63.100 -0.432 0.000 0.795 130 P CB -0.050 31.405 31.700 -0.407 0.000 0.775 131 c N -0.566 117.855 118.600 -0.298 0.000 2.668 131 c HA 0.328 4.898 4.570 -0.000 0.000 0.301 131 c C 1.354 175.373 174.090 -0.118 0.000 1.351 131 c CA -0.234 55.946 56.329 -0.248 0.000 1.757 131 c CB -1.831 40.386 42.510 -0.488 0.000 2.179 131 c HN 0.171 nan 8.230 nan 0.000 0.586 132 S N 0.000 115.631 115.700 -0.115 0.000 2.498 132 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 132 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 132 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517