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 1ttb_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIATL LSPYSYSTTA VVTNPKE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 P HA 0.734 nan 4.420 nan 0.000 0.293 2 P C 0.376 177.672 177.300 -0.007 0.000 1.298 2 P CA -0.228 62.863 63.100 -0.015 0.000 0.757 2 P CB 0.899 32.580 31.700 -0.032 0.000 1.262 3 T N -3.675 110.863 114.554 -0.028 0.000 2.605 3 T HA 0.629 4.979 4.350 0.000 0.000 0.216 3 T C -0.193 174.470 174.700 -0.062 0.000 0.812 3 T CA 0.180 62.263 62.100 -0.028 0.000 1.352 3 T CB 0.559 69.412 68.868 -0.025 0.000 1.694 3 T HN 0.620 nan 8.240 nan 0.000 0.440 4 G N -0.141 108.616 108.800 -0.071 0.000 2.635 4 G HA2 0.388 4.348 3.960 0.000 0.000 0.194 4 G HA3 0.388 4.348 3.960 0.000 0.000 0.194 4 G C -0.368 174.468 174.900 -0.107 0.000 1.198 4 G CA 0.728 45.766 45.100 -0.103 0.000 0.972 4 G HN 0.696 nan 8.290 nan 0.000 0.520 5 T N -0.055 114.410 114.554 -0.149 0.000 3.284 5 T HA 0.507 4.857 4.350 0.000 0.000 0.249 5 T C 0.539 175.159 174.700 -0.133 0.000 0.944 5 T CA 0.939 62.945 62.100 -0.157 0.000 0.919 5 T CB -0.929 67.800 68.868 -0.232 0.000 1.089 5 T HN 1.805 nan 8.240 nan 0.000 0.576 6 G N 1.245 109.990 108.800 -0.091 0.000 4.193 6 G HA2 0.107 4.067 3.960 0.000 0.000 0.238 6 G HA3 0.107 4.067 3.960 0.000 0.000 0.238 6 G C -0.647 174.230 174.900 -0.038 0.000 3.770 6 G CA -0.608 44.458 45.100 -0.058 0.000 0.587 6 G HN 0.298 nan 8.290 nan 0.000 0.219 7 E N 1.448 121.628 120.200 -0.033 0.000 1.944 7 E HA 0.562 4.912 4.350 0.000 0.000 0.272 7 E C -0.255 176.333 176.600 -0.020 0.000 1.195 7 E CA 0.361 56.748 56.400 -0.023 0.000 0.926 7 E CB 0.504 30.190 29.700 -0.023 0.000 1.051 7 E HN 0.260 nan 8.360 nan 0.000 0.404 8 S N 2.804 118.494 115.700 -0.016 0.000 3.211 8 S HA 0.309 4.779 4.470 0.000 0.000 0.320 8 S C -1.115 173.478 174.600 -0.012 0.000 1.225 8 S CA -0.861 57.333 58.200 -0.011 0.000 1.044 8 S CB 0.416 63.616 63.200 -0.001 0.000 1.410 8 S HN 0.316 nan 8.310 nan 0.000 0.640 9 K N 1.214 121.612 120.400 -0.003 0.000 2.484 9 K HA 0.172 4.492 4.320 0.000 0.000 0.280 9 K C -0.556 176.042 176.600 -0.003 0.000 1.013 9 K CA 0.128 56.414 56.287 -0.003 0.000 1.029 9 K CB 0.005 32.509 32.500 0.008 0.000 0.902 9 K HN 0.534 nan 8.250 nan 0.000 0.481 10 C N 7.926 127.221 119.300 -0.008 0.000 2.168 10 C HA 0.328 4.788 4.460 0.000 0.000 0.333 10 C C -1.188 173.787 174.990 -0.026 0.000 1.106 10 C CA -1.790 57.221 59.018 -0.013 0.000 1.574 10 C CB -0.082 27.668 27.740 0.016 0.000 2.055 10 C HN 0.717 nan 8.230 nan 0.000 0.473 11 P HA 0.059 nan 4.420 nan 0.000 0.227 11 P C -0.087 177.123 177.300 -0.151 0.000 1.161 11 P CA 0.645 63.702 63.100 -0.072 0.000 0.788 11 P CB 0.314 31.975 31.700 -0.066 0.000 0.822 12 L N 0.428 121.505 121.223 -0.244 0.000 2.439 12 L HA 0.474 4.814 4.340 0.000 0.000 0.270 12 L C -1.064 175.730 176.870 -0.127 0.000 0.972 12 L CA -0.709 53.992 54.840 -0.232 0.000 0.836 12 L CB 1.503 43.255 42.059 -0.511 0.000 1.255 12 L HN -0.243 nan 8.230 nan 0.000 0.404 13 M N 5.238 124.788 119.600 -0.082 0.000 2.464 13 M HA 0.660 5.140 4.480 0.000 0.000 0.308 13 M C -1.238 174.986 176.300 -0.127 0.000 1.127 13 M CA -0.988 54.251 55.300 -0.102 0.000 0.913 13 M CB 2.167 34.749 32.600 -0.030 0.000 1.689 13 M HN 0.251 nan 8.290 nan 0.000 0.445 14 V N 2.207 122.011 119.914 -0.184 0.000 2.604 14 V HA 0.588 4.708 4.120 0.000 0.000 0.305 14 V C -0.645 175.346 176.094 -0.172 0.000 1.043 14 V CA -0.608 61.603 62.300 -0.149 0.000 0.888 14 V CB 2.358 34.102 31.823 -0.131 0.000 0.995 14 V HN 0.861 nan 8.190 nan 0.000 0.429 15 K N 3.190 123.514 120.400 -0.128 0.000 2.427 15 K HA 0.811 5.131 4.320 0.000 0.000 0.252 15 K C -1.869 174.666 176.600 -0.110 0.000 0.931 15 K CA -0.448 55.768 56.287 -0.118 0.000 0.793 15 K CB 2.204 34.654 32.500 -0.083 0.000 1.211 15 K HN 0.442 nan 8.250 nan 0.000 0.426 16 V N 5.268 125.105 119.914 -0.128 0.000 2.588 16 V HA 0.511 4.631 4.120 0.000 0.000 0.304 16 V C -0.690 175.315 176.094 -0.148 0.000 1.042 16 V CA -0.872 61.335 62.300 -0.154 0.000 0.877 16 V CB 1.428 33.118 31.823 -0.221 0.000 0.996 16 V HN 0.686 nan 8.190 nan 0.000 0.425 17 L N 2.883 124.038 121.223 -0.113 0.000 2.341 17 L HA 0.668 5.008 4.340 0.000 0.000 0.267 17 L C -0.871 175.963 176.870 -0.061 0.000 1.009 17 L CA -0.602 54.196 54.840 -0.070 0.000 0.819 17 L CB 2.330 44.379 42.059 -0.016 0.000 1.323 17 L HN 0.575 nan 8.230 nan 0.000 0.425 18 D N 1.040 121.432 120.400 -0.014 0.000 2.349 18 D HA 0.380 5.020 4.640 0.000 0.000 0.232 18 D C 0.335 176.735 176.300 0.167 0.000 1.071 18 D CA -0.347 53.706 54.000 0.089 0.000 0.832 18 D CB 2.249 43.109 40.800 0.100 0.000 1.086 18 D HN 0.605 nan 8.370 nan 0.000 0.504 19 A N 3.264 126.228 122.820 0.240 0.000 2.208 19 A HA 0.061 4.381 4.320 0.000 0.000 0.209 19 A C 1.785 179.491 177.584 0.203 0.000 1.161 19 A CA 0.395 52.548 52.037 0.193 0.000 0.782 19 A CB 0.165 19.270 19.000 0.176 0.000 0.816 19 A HN 0.477 nan 8.150 nan 0.000 0.477 20 V N -0.610 119.480 119.914 0.293 0.000 2.500 20 V HA -0.039 4.081 4.120 0.000 0.000 0.243 20 V C 2.286 178.492 176.094 0.186 0.000 1.039 20 V CA 1.503 63.952 62.300 0.248 0.000 1.053 20 V CB -0.523 31.515 31.823 0.359 0.000 0.695 20 V HN 0.499 nan 8.190 nan 0.000 0.463 21 R N -0.025 120.591 120.500 0.194 0.000 2.308 21 R HA 0.289 4.629 4.340 0.000 0.000 0.202 21 R C 1.361 177.720 176.300 0.097 0.000 0.898 21 R CA 0.621 56.800 56.100 0.132 0.000 1.046 21 R CB 0.501 30.878 30.300 0.129 0.000 1.026 21 R HN 0.527 nan 8.270 nan 0.000 0.512 22 G N 2.321 111.180 108.800 0.099 0.000 2.314 22 G HA2 -0.283 3.677 3.960 0.000 0.000 0.292 22 G HA3 -0.283 3.677 3.960 0.000 0.000 0.292 22 G C -0.127 174.806 174.900 0.055 0.000 1.059 22 G CA 0.639 45.781 45.100 0.070 0.000 0.982 22 G HN 0.448 nan 8.290 nan 0.000 0.505 23 S N -1.492 114.242 115.700 0.056 0.000 2.685 23 S HA 0.903 5.373 4.470 0.000 0.000 0.282 23 S C -3.143 171.467 174.600 0.017 0.000 1.159 23 S CA -1.505 56.718 58.200 0.038 0.000 0.833 23 S CB 3.019 66.249 63.200 0.049 0.000 1.151 23 S HN 0.123 nan 8.310 nan 0.000 0.485 24 P HA 0.366 nan 4.420 nan 0.000 0.271 24 P C -0.994 176.277 177.300 -0.048 0.000 1.216 24 P CA -0.100 62.982 63.100 -0.030 0.000 0.776 24 P CB 0.304 31.991 31.700 -0.022 0.000 0.881 25 A N 4.466 127.199 122.820 -0.144 0.000 2.316 25 A HA 0.424 4.744 4.320 0.000 0.000 0.311 25 A C 0.184 177.665 177.584 -0.172 0.000 1.339 25 A CA -0.523 51.340 52.037 -0.290 0.000 0.960 25 A CB -0.776 17.789 19.000 -0.724 0.000 1.152 25 A HN 0.457 nan 8.150 nan 0.000 0.547 26 I N 1.616 122.183 120.570 -0.005 0.000 2.440 26 I HA 0.179 4.349 4.170 0.000 0.000 0.294 26 I C 0.589 176.730 176.117 0.039 0.000 0.995 26 I CA -0.365 60.940 61.300 0.008 0.000 1.306 26 I CB 0.912 38.928 38.000 0.028 0.000 1.407 26 I HN 0.890 nan 8.210 nan 0.000 0.501 27 N N 1.898 120.596 118.700 -0.004 0.000 2.735 27 N HA -0.142 4.598 4.740 0.000 0.000 0.248 27 N C -0.932 174.586 175.510 0.012 0.000 1.083 27 N CA -0.099 52.951 53.050 0.001 0.000 0.703 27 N CB -0.699 37.797 38.487 0.015 0.000 1.005 27 N HN 0.207 nan 8.380 nan 0.000 0.550 28 V N 0.632 120.525 119.914 -0.035 0.000 2.465 28 V HA 0.599 4.719 4.120 0.000 0.000 0.279 28 V C 0.852 176.909 176.094 -0.061 0.000 1.045 28 V CA -0.514 61.753 62.300 -0.055 0.000 0.938 28 V CB 1.495 33.207 31.823 -0.185 0.000 0.986 28 V HN 0.320 nan 8.190 nan 0.000 0.467 29 A N 5.189 127.995 122.820 -0.023 0.000 2.401 29 A HA 0.634 4.954 4.320 0.000 0.000 0.259 29 A C -0.389 177.172 177.584 -0.039 0.000 1.103 29 A CA -0.193 51.826 52.037 -0.031 0.000 0.789 29 A CB 0.417 19.454 19.000 0.061 0.000 1.035 29 A HN 0.736 nan 8.150 nan 0.000 0.491 30 V N 4.562 124.389 119.914 -0.144 0.000 2.577 30 V HA 0.372 4.492 4.120 0.000 0.000 0.303 30 V C -0.583 175.326 176.094 -0.308 0.000 1.042 30 V CA -0.600 61.621 62.300 -0.130 0.000 0.872 30 V CB 1.591 33.337 31.823 -0.129 0.000 0.998 30 V HN 0.961 nan 8.190 nan 0.000 0.423 31 H N 2.838 121.831 119.070 -0.127 0.000 2.495 31 H HA 0.672 5.228 4.556 0.000 0.000 0.348 31 H C -1.088 174.012 175.328 -0.382 0.000 1.113 31 H CA -0.512 55.364 56.048 -0.286 0.000 1.195 31 H CB 2.622 32.220 29.762 -0.274 0.000 1.521 31 H HN 0.413 nan 8.280 nan 0.000 0.509 32 V N 4.473 124.162 119.914 -0.375 0.000 2.555 32 V HA 0.369 4.489 4.120 0.000 0.000 0.302 32 V C -0.613 175.254 176.094 -0.378 0.000 1.038 32 V CA -0.641 61.555 62.300 -0.173 0.000 0.887 32 V CB 1.218 33.123 31.823 0.136 0.000 0.991 32 V HN 0.489 nan 8.190 nan 0.000 0.434 33 F N 2.383 122.433 119.950 0.166 0.000 2.577 33 F HA 0.707 5.234 4.527 0.000 0.000 0.318 33 F C 0.091 175.987 175.800 0.160 0.000 1.065 33 F CA -0.812 57.306 58.000 0.197 0.000 0.929 33 F CB 1.945 41.012 39.000 0.111 0.000 1.237 33 F HN 0.305 nan 8.300 nan 0.000 0.468 34 R N 1.933 122.621 120.500 0.314 0.000 2.562 34 R HA 0.399 4.739 4.340 0.000 0.000 0.298 34 R C -0.906 175.401 176.300 0.011 0.000 0.961 34 R CA -0.925 55.081 56.100 -0.157 0.000 0.881 34 R CB 1.604 31.642 30.300 -0.438 0.000 1.159 34 R HN 0.761 nan 8.270 nan 0.000 0.450 35 K N 2.990 123.256 120.400 -0.223 0.000 2.379 35 K HA 0.278 4.599 4.320 0.000 0.000 0.284 35 K C -0.785 175.594 176.600 -0.368 0.000 1.044 35 K CA -0.109 55.840 56.287 -0.564 0.000 0.974 35 K CB 1.067 33.082 32.500 -0.809 0.000 0.962 35 K HN 0.634 nan 8.250 nan 0.000 0.474 36 A N 3.543 126.174 122.820 -0.316 0.000 2.242 36 A HA 0.548 4.868 4.320 0.000 0.000 0.304 36 A C 1.134 178.594 177.584 -0.207 0.000 1.100 36 A CA 0.055 51.974 52.037 -0.198 0.000 0.860 36 A CB 0.631 19.561 19.000 -0.116 0.000 1.168 36 A HN 0.948 nan 8.150 nan 0.000 0.503 37 A N 0.141 122.875 122.820 -0.144 0.000 1.997 37 A HA -0.178 4.142 4.320 0.000 0.000 0.221 37 A C 1.159 178.668 177.584 -0.125 0.000 1.172 37 A CA 2.106 54.069 52.037 -0.122 0.000 0.645 37 A CB -0.645 18.305 19.000 -0.083 0.000 0.813 37 A HN 0.800 nan 8.150 nan 0.000 0.454 38 D N -1.933 118.390 120.400 -0.128 0.000 2.325 38 D HA 0.042 4.682 4.640 0.000 0.000 0.225 38 D C 0.156 176.360 176.300 -0.160 0.000 1.096 38 D CA 0.611 54.540 54.000 -0.119 0.000 0.844 38 D CB -0.183 40.564 40.800 -0.088 0.000 0.925 38 D HN 0.436 nan 8.370 nan 0.000 0.513 39 D N 0.754 121.018 120.400 -0.226 0.000 3.091 39 D HA -0.145 4.495 4.640 0.000 0.000 0.216 39 D C -0.409 175.644 176.300 -0.411 0.000 1.129 39 D CA 1.180 54.992 54.000 -0.313 0.000 0.913 39 D CB -1.267 39.400 40.800 -0.222 0.000 1.101 39 D HN 0.473 nan 8.370 nan 0.000 0.426 40 T N -2.482 111.857 114.554 -0.359 0.000 2.943 40 T HA 0.588 4.938 4.350 0.000 0.000 0.284 40 T C 0.083 174.543 174.700 -0.399 0.000 1.015 40 T CA -0.658 61.250 62.100 -0.320 0.000 1.042 40 T CB 1.111 69.901 68.868 -0.129 0.000 1.055 40 T HN 0.202 nan 8.240 nan 0.000 0.500 41 W N 1.222 122.466 121.300 -0.094 0.000 2.332 41 W HA 0.444 5.104 4.660 -0.000 0.000 0.306 41 W C 0.647 177.200 176.519 0.056 0.000 1.149 41 W CA -0.673 56.626 57.345 -0.077 0.000 1.271 41 W CB 0.660 29.947 29.460 -0.288 0.000 1.243 41 W HN 0.705 nan 8.180 nan 0.000 0.459 42 E N 4.953 125.389 120.200 0.393 0.000 2.134 42 E HA 0.250 4.600 4.350 0.000 0.000 0.278 42 E C -2.098 174.799 176.600 0.494 0.000 0.959 42 E CA -2.375 54.232 56.400 0.344 0.000 0.783 42 E CB 1.126 30.951 29.700 0.208 0.000 1.095 42 E HN -0.033 nan 8.360 nan 0.000 0.399 43 P HA -0.125 nan 4.420 nan 0.000 0.263 43 P C -0.893 176.541 177.300 0.223 0.000 1.168 43 P CA 0.699 63.947 63.100 0.246 0.000 0.759 43 P CB 0.318 32.126 31.700 0.180 0.000 0.782 44 F N 3.044 122.955 119.950 -0.064 0.000 2.334 44 F HA 0.587 5.114 4.527 0.000 0.000 0.269 44 F C -0.094 175.688 175.800 -0.030 0.000 0.879 44 F CA 0.649 58.661 58.000 0.020 0.000 1.102 44 F CB 0.305 39.383 39.000 0.129 0.000 1.032 44 F HN 0.391 nan 8.300 nan 0.000 0.782 45 A N -0.147 122.619 122.820 -0.090 0.000 2.586 45 A HA 0.715 5.035 4.320 0.000 0.000 0.290 45 A C -1.127 176.337 177.584 -0.200 0.000 1.086 45 A CA 0.105 52.022 52.037 -0.200 0.000 0.665 45 A CB 0.768 19.634 19.000 -0.222 0.000 1.279 45 A HN 0.673 nan 8.150 nan 0.000 0.423 46 S N -1.083 114.481 115.700 -0.227 0.000 2.636 46 S HA 0.972 5.442 4.470 0.000 0.000 0.268 46 S C -0.216 174.224 174.600 -0.266 0.000 1.159 46 S CA 0.072 58.069 58.200 -0.337 0.000 0.815 46 S CB 0.999 63.863 63.200 -0.560 0.000 1.130 46 S HN 2.747 nan 8.310 nan 0.000 0.471 47 G N 0.164 108.787 108.800 -0.294 0.000 2.321 47 G HA2 0.517 4.477 3.960 0.000 0.000 0.296 47 G HA3 0.517 4.477 3.960 0.000 0.000 0.296 47 G C -2.455 172.337 174.900 -0.179 0.000 1.287 47 G CA -0.940 44.043 45.100 -0.195 0.000 0.846 47 G HN 0.701 nan 8.290 nan 0.000 0.508 48 K N 0.782 121.107 120.400 -0.125 0.000 2.378 48 K HA 0.559 4.879 4.320 0.000 0.000 0.252 48 K C -0.047 176.497 176.600 -0.093 0.000 0.931 48 K CA -0.664 55.565 56.287 -0.097 0.000 0.794 48 K CB 2.142 34.603 32.500 -0.066 0.000 1.181 48 K HN 0.856 nan 8.250 nan 0.000 0.425 49 T N -0.705 113.790 114.554 -0.098 0.000 2.932 49 T HA 0.055 4.405 4.350 0.000 0.000 0.312 49 T C 0.883 175.542 174.700 -0.068 0.000 1.071 49 T CA -0.543 61.495 62.100 -0.104 0.000 1.128 49 T CB 0.691 69.482 68.868 -0.128 0.000 0.984 49 T HN 0.589 nan 8.240 nan 0.000 0.549 50 S N 1.787 117.452 115.700 -0.058 0.000 2.632 50 S HA 0.244 4.714 4.470 0.000 0.000 0.267 50 S C 1.155 175.743 174.600 -0.021 0.000 1.193 50 S CA -0.770 57.414 58.200 -0.026 0.000 1.003 50 S CB 0.371 63.572 63.200 0.002 0.000 1.073 50 S HN 0.710 nan 8.310 nan 0.000 0.553 51 E N 0.896 121.092 120.200 -0.007 0.000 2.204 51 E HA -0.080 4.270 4.350 0.000 0.000 0.195 51 E C 2.015 178.612 176.600 -0.004 0.000 0.990 51 E CA 1.491 57.889 56.400 -0.003 0.000 0.821 51 E CB -0.657 29.044 29.700 0.001 0.000 0.750 51 E HN 0.761 nan 8.360 nan 0.000 0.477 52 S N -1.204 114.496 115.700 -0.001 0.000 2.605 52 S HA 0.257 4.727 4.470 0.000 0.000 0.217 52 S C 1.408 175.995 174.600 -0.022 0.000 0.958 52 S CA 0.497 58.697 58.200 -0.000 0.000 0.919 52 S CB 0.169 63.382 63.200 0.021 0.000 0.780 52 S HN 0.245 nan 8.310 nan 0.000 0.507 53 G N 0.531 109.304 108.800 -0.045 0.000 2.153 53 G HA2 -0.239 3.721 3.960 0.000 0.000 0.252 53 G HA3 -0.239 3.721 3.960 0.000 0.000 0.252 53 G C -0.302 174.531 174.900 -0.112 0.000 0.994 53 G CA 0.351 45.401 45.100 -0.084 0.000 0.698 53 G HN 0.643 nan 8.290 nan 0.000 0.521 54 E N -1.041 119.089 120.200 -0.117 0.000 2.263 54 E HA 0.790 5.140 4.350 0.000 0.000 0.264 54 E C -0.449 175.965 176.600 -0.309 0.000 0.923 54 E CA -0.961 55.302 56.400 -0.228 0.000 0.802 54 E CB 2.278 31.838 29.700 -0.233 0.000 1.228 54 E HN 0.120 nan 8.360 nan 0.000 0.417 55 L N 2.393 123.328 121.223 -0.480 0.000 2.441 55 L HA 0.410 4.750 4.340 0.000 0.000 0.270 55 L C -1.482 175.078 176.870 -0.517 0.000 0.973 55 L CA -0.419 54.194 54.840 -0.378 0.000 0.842 55 L CB 0.964 42.886 42.059 -0.229 0.000 1.239 55 L HN 0.716 nan 8.230 nan 0.000 0.406 56 H N 1.638 120.667 119.070 -0.069 0.000 2.812 56 H HA 0.628 5.184 4.556 0.000 0.000 0.355 56 H C 0.730 176.014 175.328 -0.073 0.000 1.207 56 H CA -0.084 55.923 56.048 -0.069 0.000 1.217 56 H CB 1.655 31.383 29.762 -0.058 0.000 1.874 56 H HN 0.661 nan 8.280 nan 0.000 0.581 57 G N 0.144 108.987 108.800 0.071 0.000 2.198 57 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 57 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 57 G C 0.637 175.509 174.900 -0.048 0.000 1.025 57 G CA 0.633 45.733 45.100 0.000 0.000 0.769 57 G HN 0.509 nan 8.290 nan 0.000 0.507 58 L N -1.275 119.908 121.223 -0.066 0.000 2.156 58 L HA 0.229 4.569 4.340 0.000 0.000 0.208 58 L C 1.651 178.452 176.870 -0.115 0.000 1.095 58 L CA 1.767 56.550 54.840 -0.094 0.000 0.770 58 L CB 0.044 42.056 42.059 -0.078 0.000 0.914 58 L HN 0.469 nan 8.230 nan 0.000 0.439 59 T N -2.062 112.442 114.554 -0.084 0.000 2.665 59 T HA 0.394 4.744 4.350 0.000 0.000 0.303 59 T C -1.025 173.664 174.700 -0.018 0.000 1.334 59 T CA -0.214 61.855 62.100 -0.051 0.000 1.011 59 T CB 1.674 70.597 68.868 0.092 0.000 1.573 59 T HN 0.146 nan 8.240 nan 0.000 0.492 60 T N -0.915 113.666 114.554 0.045 0.000 2.930 60 T HA 0.566 4.916 4.350 0.000 0.000 0.290 60 T C 0.845 175.626 174.700 0.134 0.000 1.052 60 T CA -0.635 61.501 62.100 0.060 0.000 1.017 60 T CB 1.746 70.644 68.868 0.049 0.000 1.137 60 T HN 0.625 nan 8.240 nan 0.000 0.511 61 E N 0.046 120.318 120.200 0.120 0.000 2.118 61 E HA -0.189 4.161 4.350 0.000 0.000 0.195 61 E C 1.934 178.643 176.600 0.182 0.000 0.992 61 E CA 1.082 57.583 56.400 0.167 0.000 0.804 61 E CB 0.053 29.824 29.700 0.117 0.000 0.741 61 E HN 0.785 nan 8.360 nan 0.000 0.458 62 E N 1.281 121.563 120.200 0.136 0.000 2.077 62 E HA -0.243 4.107 4.350 0.000 0.000 0.193 62 E C 1.480 178.177 176.600 0.162 0.000 0.989 62 E CA 1.352 57.826 56.400 0.123 0.000 0.800 62 E CB 0.091 29.843 29.700 0.087 0.000 0.746 62 E HN 0.361 nan 8.360 nan 0.000 0.452 63 E N -0.608 119.715 120.200 0.206 0.000 2.216 63 E HA -0.070 4.280 4.350 0.000 0.000 0.192 63 E C 0.482 177.346 176.600 0.439 0.000 0.988 63 E CA -0.029 56.541 56.400 0.283 0.000 0.834 63 E CB -0.113 29.742 29.700 0.257 0.000 0.772 63 E HN 0.079 nan 8.360 nan 0.000 0.479 64 F N 3.092 123.181 119.950 0.231 0.000 2.661 64 F HA 0.080 4.607 4.527 0.000 0.000 0.356 64 F C 0.242 176.128 175.800 0.144 0.000 1.244 64 F CA -1.155 56.954 58.000 0.183 0.000 1.290 64 F CB -0.301 38.752 39.000 0.089 0.000 1.677 64 F HN -0.286 nan 8.300 nan 0.000 0.649 65 V N 0.440 120.369 119.914 0.025 0.000 3.170 65 V HA 0.391 4.511 4.120 0.000 0.000 0.309 65 V C 0.464 176.469 176.094 -0.150 0.000 1.071 65 V CA -1.202 61.078 62.300 -0.034 0.000 1.063 65 V CB 0.753 32.591 31.823 0.025 0.000 1.123 65 V HN 0.409 nan 8.190 nan 0.000 0.464 66 E N 0.846 120.989 120.200 -0.095 0.000 2.467 66 E HA 0.450 4.801 4.350 0.000 0.000 0.264 66 E C 0.372 176.903 176.600 -0.115 0.000 1.020 66 E CA 1.135 57.481 56.400 -0.089 0.000 0.945 66 E CB 0.485 30.161 29.700 -0.040 0.000 0.942 66 E HN 1.243 nan 8.360 nan 0.000 0.449 67 G N 1.431 110.154 108.800 -0.129 0.000 2.359 67 G HA2 0.156 4.116 3.960 0.000 0.000 0.293 67 G HA3 0.156 4.116 3.960 0.000 0.000 0.293 67 G C -1.325 173.385 174.900 -0.316 0.000 1.300 67 G CA -1.087 43.851 45.100 -0.270 0.000 0.888 67 G HN 0.393 nan 8.290 nan 0.000 0.541 68 I N 0.568 120.892 120.570 -0.411 0.000 2.359 68 I HA 0.522 4.692 4.170 0.000 0.000 0.294 68 I C -0.767 175.096 176.117 -0.424 0.000 0.987 68 I CA -0.661 60.470 61.300 -0.280 0.000 1.225 68 I CB 1.333 39.257 38.000 -0.127 0.000 1.366 68 I HN 0.418 nan 8.210 nan 0.000 0.466 69 Y N 4.446 124.523 120.300 -0.371 0.000 2.524 69 Y HA 0.520 5.070 4.550 0.000 0.000 0.344 69 Y C -0.134 175.539 175.900 -0.379 0.000 1.012 69 Y CA -0.922 56.937 58.100 -0.401 0.000 1.068 69 Y CB 1.940 39.956 38.460 -0.739 0.000 1.249 69 Y HN 0.384 nan 8.280 nan 0.000 0.468 70 K N 1.679 122.006 120.400 -0.121 0.000 2.426 70 K HA 0.720 5.040 4.320 0.000 0.000 0.254 70 K C -2.074 174.547 176.600 0.035 0.000 0.936 70 K CA -0.603 55.537 56.287 -0.245 0.000 0.801 70 K CB 1.405 33.361 32.500 -0.907 0.000 1.139 70 K HN 0.528 nan 8.250 nan 0.000 0.424 71 V N 3.788 123.762 119.914 0.100 0.000 2.370 71 V HA 0.305 4.425 4.120 0.000 0.000 0.283 71 V C -0.444 175.682 176.094 0.053 0.000 1.023 71 V CA -0.662 61.704 62.300 0.111 0.000 0.857 71 V CB 1.295 33.212 31.823 0.158 0.000 0.985 71 V HN 0.812 nan 8.190 nan 0.000 0.443 72 E N 4.443 124.682 120.200 0.063 0.000 2.158 72 E HA 0.586 4.936 4.350 0.000 0.000 0.271 72 E C -1.201 175.408 176.600 0.015 0.000 0.911 72 E CA -0.540 55.865 56.400 0.008 0.000 0.767 72 E CB 1.724 31.435 29.700 0.019 0.000 1.120 72 E HN 0.606 nan 8.360 nan 0.000 0.405 73 I N 2.822 123.380 120.570 -0.020 0.000 2.362 73 I HA 0.139 4.309 4.170 0.000 0.000 0.289 73 I C -0.259 175.869 176.117 0.019 0.000 0.994 73 I CA -0.776 60.507 61.300 -0.028 0.000 1.158 73 I CB 1.422 39.360 38.000 -0.104 0.000 1.315 73 I HN 0.399 nan 8.210 nan 0.000 0.451 74 D N 4.720 125.147 120.400 0.045 0.000 2.508 74 D HA 0.030 4.670 4.640 0.000 0.000 0.224 74 D C 1.402 177.747 176.300 0.075 0.000 1.171 74 D CA -0.116 53.937 54.000 0.088 0.000 1.006 74 D CB 0.702 41.562 40.800 0.099 0.000 1.073 74 D HN 0.684 nan 8.370 nan 0.000 0.513 75 T N 0.331 114.941 114.554 0.093 0.000 2.942 75 T HA -0.114 4.236 4.350 0.000 0.000 0.265 75 T C 1.771 176.629 174.700 0.263 0.000 1.062 75 T CA 0.605 62.780 62.100 0.126 0.000 1.139 75 T CB -0.044 68.921 68.868 0.162 0.000 0.883 75 T HN 0.280 nan 8.240 nan 0.000 0.468 76 K N 1.046 121.587 120.400 0.234 0.000 2.057 76 K HA -0.072 4.248 4.320 0.000 0.000 0.207 76 K C 2.547 179.261 176.600 0.191 0.000 1.049 76 K CA 1.487 57.914 56.287 0.233 0.000 0.931 76 K CB -0.322 32.262 32.500 0.140 0.000 0.714 76 K HN 0.326 nan 8.250 nan 0.000 0.440 77 S N -0.026 115.753 115.700 0.132 0.000 2.382 77 S HA -0.159 4.311 4.470 0.000 0.000 0.228 77 S C 1.548 176.181 174.600 0.055 0.000 1.027 77 S CA 1.143 59.395 58.200 0.086 0.000 0.991 77 S CB -0.422 62.821 63.200 0.072 0.000 0.823 77 S HN 0.420 nan 8.310 nan 0.000 0.469 78 Y N 0.887 121.135 120.300 -0.088 0.000 2.097 78 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 78 Y C 1.874 177.626 175.900 -0.248 0.000 1.152 78 Y CA 1.490 59.442 58.100 -0.247 0.000 1.136 78 Y CB -0.592 37.606 38.460 -0.437 0.000 0.975 78 Y HN 0.286 nan 8.280 nan 0.000 0.498 79 W N 0.687 122.003 121.300 0.027 0.000 2.381 79 W HA -0.121 4.539 4.660 0.000 0.000 0.301 79 W C 2.468 178.944 176.519 -0.071 0.000 1.205 79 W CA 1.329 58.651 57.345 -0.038 0.000 1.285 79 W CB -0.289 29.222 29.460 0.084 0.000 1.133 79 W HN -0.099 nan 8.180 nan 0.000 0.521 80 K N 0.233 120.738 120.400 0.175 0.000 2.074 80 K HA -0.193 4.127 4.320 0.000 0.000 0.209 80 K C 2.216 178.826 176.600 0.018 0.000 1.048 80 K CA 1.634 57.974 56.287 0.089 0.000 0.926 80 K CB -0.575 31.969 32.500 0.073 0.000 0.713 80 K HN 0.129 nan 8.250 nan 0.000 0.444 81 A N 0.697 123.486 122.820 -0.053 0.000 2.019 81 A HA -0.111 4.209 4.320 0.000 0.000 0.219 81 A C 1.745 179.266 177.584 -0.104 0.000 1.164 81 A CA 1.131 53.111 52.037 -0.095 0.000 0.644 81 A CB -0.200 18.707 19.000 -0.156 0.000 0.805 81 A HN 0.121 nan 8.150 nan 0.000 0.449 82 L N -1.420 119.734 121.223 -0.116 0.000 2.567 82 L HA 0.174 4.514 4.340 0.000 0.000 0.225 82 L C 1.575 178.465 176.870 0.034 0.000 1.119 82 L CA 1.327 56.129 54.840 -0.063 0.000 0.871 82 L CB -1.331 40.668 42.059 -0.101 0.000 1.036 82 L HN 0.641 nan 8.230 nan 0.000 0.459 83 G N 1.472 110.300 108.800 0.047 0.000 2.198 83 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 83 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 83 G C 0.127 175.080 174.900 0.088 0.000 1.042 83 G CA 0.118 45.254 45.100 0.059 0.000 0.791 83 G HN 0.340 nan 8.290 nan 0.000 0.502 84 I N 0.243 120.898 120.570 0.140 0.000 2.465 84 I HA 0.441 4.611 4.170 0.000 0.000 0.291 84 I C 0.402 176.594 176.117 0.124 0.000 1.014 84 I CA -0.821 60.561 61.300 0.138 0.000 1.093 84 I CB 2.153 40.272 38.000 0.198 0.000 1.267 84 I HN 0.098 nan 8.210 nan 0.000 0.431 85 S N 7.243 122.984 115.700 0.069 0.000 2.439 85 S HA 0.456 4.926 4.470 0.000 0.000 0.282 85 S C -2.200 172.376 174.600 -0.040 0.000 1.170 85 S CA -1.045 57.184 58.200 0.047 0.000 1.054 85 S CB 0.418 63.657 63.200 0.066 0.000 0.956 85 S HN 0.400 nan 8.310 nan 0.000 0.490 86 P HA 0.349 nan 4.420 nan 0.000 0.287 86 P C 0.184 177.268 177.300 -0.359 0.000 1.292 86 P CA -0.731 62.208 63.100 -0.269 0.000 0.879 86 P CB 0.939 32.632 31.700 -0.012 0.000 1.214 87 F N 0.569 120.072 119.950 -0.745 0.000 2.220 87 F HA 0.113 4.640 4.527 -0.000 0.000 0.290 87 F C 0.846 176.377 175.800 -0.448 0.000 1.080 87 F CA 0.837 58.385 58.000 -0.755 0.000 1.318 87 F CB -0.588 37.771 39.000 -1.069 0.000 1.063 87 F HN 0.277 nan 8.300 nan 0.000 0.498 88 H N 0.692 119.699 119.070 -0.105 0.000 2.562 88 H HA 0.151 4.708 4.556 0.000 0.000 0.352 88 H C 1.210 176.448 175.328 -0.150 0.000 1.125 88 H CA -0.051 55.921 56.048 -0.127 0.000 1.379 88 H CB 0.686 30.542 29.762 0.157 0.000 1.464 88 H HN 0.075 nan 8.280 nan 0.000 0.563 89 E N 1.517 121.637 120.200 -0.134 0.000 2.107 89 E HA -0.070 4.280 4.350 0.000 0.000 0.191 89 E C 0.363 176.938 176.600 -0.042 0.000 0.982 89 E CA 1.150 57.464 56.400 -0.144 0.000 0.809 89 E CB 0.162 29.709 29.700 -0.255 0.000 0.756 89 E HN 0.788 nan 8.360 nan 0.000 0.459 90 H N -3.486 115.628 119.070 0.072 0.000 2.904 90 H HA 0.604 5.161 4.556 0.000 0.000 0.290 90 H C -1.428 173.854 175.328 -0.077 0.000 1.437 90 H CA -0.764 55.291 56.048 0.011 0.000 1.147 90 H CB 0.759 30.517 29.762 -0.007 0.000 1.824 90 H HN -0.058 nan 8.280 nan 0.000 0.505 91 A N 1.007 123.823 122.820 -0.008 0.000 2.318 91 A HA 0.512 4.832 4.320 0.000 0.000 0.324 91 A C -0.545 177.015 177.584 -0.041 0.000 1.170 91 A CA -0.619 51.198 52.037 -0.366 0.000 0.810 91 A CB 1.156 19.561 19.000 -0.991 0.000 1.198 91 A HN 0.616 nan 8.150 nan 0.000 0.484 92 E N 0.939 121.174 120.200 0.058 0.000 2.222 92 E HA 0.556 4.906 4.350 0.000 0.000 0.267 92 E C -1.448 175.203 176.600 0.086 0.000 0.884 92 E CA -0.643 55.799 56.400 0.071 0.000 0.764 92 E CB 2.410 32.166 29.700 0.093 0.000 1.169 92 E HN 0.389 nan 8.360 nan 0.000 0.413 93 V N 3.491 123.456 119.914 0.085 0.000 2.444 93 V HA 0.378 4.498 4.120 0.000 0.000 0.294 93 V C -0.649 175.582 176.094 0.229 0.000 1.022 93 V CA -0.776 61.625 62.300 0.167 0.000 0.850 93 V CB 1.707 33.626 31.823 0.160 0.000 0.992 93 V HN 0.398 nan 8.190 nan 0.000 0.426 94 V N 6.366 126.425 119.914 0.243 0.000 2.487 94 V HA 0.731 4.851 4.120 0.000 0.000 0.298 94 V C -0.618 175.680 176.094 0.341 0.000 1.028 94 V CA -0.557 61.864 62.300 0.202 0.000 0.860 94 V CB 1.379 33.278 31.823 0.127 0.000 0.991 94 V HN 0.833 nan 8.190 nan 0.000 0.427 95 F N 0.979 121.004 119.950 0.125 0.000 2.686 95 F HA 0.815 5.342 4.527 0.000 0.000 0.311 95 F C -0.386 175.485 175.800 0.117 0.000 1.128 95 F CA -0.867 57.198 58.000 0.109 0.000 0.946 95 F CB 1.421 40.472 39.000 0.084 0.000 1.336 95 F HN 0.262 nan 8.300 nan 0.000 0.457 96 T N 1.833 116.514 114.554 0.212 0.000 2.845 96 T HA 0.699 5.049 4.350 0.000 0.000 0.288 96 T C -0.217 174.601 174.700 0.198 0.000 0.980 96 T CA -0.211 61.950 62.100 0.100 0.000 1.071 96 T CB 1.281 70.199 68.868 0.083 0.000 0.941 96 T HN 0.904 nan 8.240 nan 0.000 0.487 97 A N 3.897 126.748 122.820 0.051 0.000 2.276 97 A HA 0.554 4.874 4.320 0.000 0.000 0.316 97 A C 0.067 177.698 177.584 0.078 0.000 1.229 97 A CA -0.741 51.300 52.037 0.007 0.000 0.851 97 A CB 0.278 19.026 19.000 -0.419 0.000 1.165 97 A HN 0.874 nan 8.150 nan 0.000 0.513 98 N N 1.639 120.459 118.700 0.200 0.000 2.314 98 N HA 0.151 4.891 4.740 0.000 0.000 0.294 98 N C -0.632 174.967 175.510 0.148 0.000 1.029 98 N CA -0.667 52.465 53.050 0.137 0.000 0.845 98 N CB 1.820 40.388 38.487 0.135 0.000 1.321 98 N HN 0.614 nan 8.380 nan 0.000 0.481 99 D N 0.492 120.949 120.400 0.094 0.000 2.219 99 D HA -0.133 4.507 4.640 0.000 0.000 0.205 99 D C 2.000 178.346 176.300 0.076 0.000 0.970 99 D CA 1.130 55.184 54.000 0.090 0.000 0.851 99 D CB 0.085 40.922 40.800 0.062 0.000 0.943 99 D HN 0.566 nan 8.370 nan 0.000 0.488 100 S N 0.088 115.828 115.700 0.066 0.000 2.354 100 S HA -0.087 4.383 4.470 0.000 0.000 0.219 100 S C 1.570 176.197 174.600 0.045 0.000 1.035 100 S CA 1.184 59.414 58.200 0.050 0.000 1.037 100 S CB -1.066 62.162 63.200 0.046 0.000 0.956 100 S HN 0.184 nan 8.310 nan 0.000 0.428 101 G N 2.489 111.323 108.800 0.057 0.000 2.583 101 G HA2 0.450 4.410 3.960 0.000 0.000 0.275 101 G HA3 0.450 4.410 3.960 0.000 0.000 0.275 101 G C -2.534 172.359 174.900 -0.012 0.000 1.342 101 G CA -1.114 44.001 45.100 0.026 0.000 1.030 101 G HN 0.393 nan 8.290 nan 0.000 0.520 102 P HA 0.093 nan 4.420 nan 0.000 0.270 102 P C 0.583 177.768 177.300 -0.193 0.000 1.221 102 P CA 0.069 63.093 63.100 -0.126 0.000 0.788 102 P CB 0.503 32.108 31.700 -0.158 0.000 0.904 103 R N 0.550 120.964 120.500 -0.145 0.000 2.254 103 R HA 0.165 4.505 4.340 0.000 0.000 0.193 103 R C 0.859 177.115 176.300 -0.073 0.000 0.929 103 R CA 0.111 56.177 56.100 -0.057 0.000 1.038 103 R CB 0.169 30.480 30.300 0.019 0.000 1.009 103 R HN 0.369 nan 8.270 nan 0.000 0.512 104 R N 0.814 121.206 120.500 -0.180 0.000 2.393 104 R HA 0.264 4.604 4.340 0.000 0.000 0.310 104 R C -1.517 174.644 176.300 -0.233 0.000 0.968 104 R CA -0.422 55.615 56.100 -0.105 0.000 0.867 104 R CB 0.829 31.093 30.300 -0.060 0.000 1.124 104 R HN -0.112 nan 8.270 nan 0.000 0.450 105 Y N 1.930 122.201 120.300 -0.049 0.000 2.328 105 Y HA 0.312 4.862 4.550 0.000 0.000 0.336 105 Y C -0.213 175.613 175.900 -0.123 0.000 0.960 105 Y CA -0.580 57.467 58.100 -0.089 0.000 1.134 105 Y CB 2.579 40.990 38.460 -0.082 0.000 1.166 105 Y HN 0.470 nan 8.280 nan 0.000 0.464 106 T N 5.361 119.917 114.554 0.003 0.000 2.770 106 T HA 0.488 4.838 4.350 0.000 0.000 0.283 106 T C -0.413 174.249 174.700 -0.063 0.000 0.988 106 T CA -0.550 61.529 62.100 -0.034 0.000 0.957 106 T CB 0.477 69.325 68.868 -0.034 0.000 0.930 106 T HN 0.287 nan 8.240 nan 0.000 0.443 107 I N 3.400 123.920 120.570 -0.083 0.000 2.328 107 I HA 0.546 4.716 4.170 0.000 0.000 0.287 107 I C 0.320 176.396 176.117 -0.068 0.000 1.012 107 I CA -0.796 60.446 61.300 -0.095 0.000 1.195 107 I CB 0.588 38.522 38.000 -0.111 0.000 1.350 107 I HN 0.646 nan 8.210 nan 0.000 0.464 108 A N 5.236 128.027 122.820 -0.049 0.000 2.331 108 A HA 0.848 5.168 4.320 0.000 0.000 0.320 108 A C -0.183 177.391 177.584 -0.017 0.000 1.138 108 A CA -0.390 51.624 52.037 -0.038 0.000 0.790 108 A CB 1.098 20.080 19.000 -0.030 0.000 1.206 108 A HN 0.642 nan 8.150 nan 0.000 0.470 109 T N 2.243 116.782 114.554 -0.025 0.000 2.881 109 T HA 0.509 4.859 4.350 0.000 0.000 0.290 109 T C -1.124 173.582 174.700 0.010 0.000 1.000 109 T CA -0.278 61.824 62.100 0.003 0.000 0.978 109 T CB 1.243 70.087 68.868 -0.040 0.000 0.997 109 T HN 0.640 nan 8.240 nan 0.000 0.443 110 L N 4.399 125.664 121.223 0.069 0.000 2.305 110 L HA 0.654 4.994 4.340 0.000 0.000 0.284 110 L C -1.378 175.589 176.870 0.162 0.000 1.013 110 L CA -0.533 54.359 54.840 0.086 0.000 0.819 110 L CB 0.579 42.688 42.059 0.083 0.000 1.227 110 L HN 0.586 nan 8.230 nan 0.000 0.417 111 L N 4.507 125.842 121.223 0.186 0.000 2.317 111 L HA 0.682 5.022 4.340 0.000 0.000 0.281 111 L C -0.069 177.134 176.870 0.555 0.000 1.024 111 L CA -0.365 54.696 54.840 0.370 0.000 0.810 111 L CB 1.698 43.927 42.059 0.283 0.000 1.240 111 L HN 0.655 nan 8.230 nan 0.000 0.427 112 S N 1.919 117.904 115.700 0.475 0.000 2.632 112 S HA 0.459 4.929 4.470 0.000 0.000 0.289 112 S C -2.092 172.410 174.600 -0.163 0.000 1.115 112 S CA -0.959 57.359 58.200 0.196 0.000 0.889 112 S CB 2.382 65.656 63.200 0.122 0.000 1.116 112 S HN 0.350 nan 8.310 nan 0.000 0.486 113 P HA -0.013 nan 4.420 nan 0.000 0.217 113 P C 0.089 177.222 177.300 -0.278 0.000 1.150 113 P CA 1.315 63.928 63.100 -0.812 0.000 0.832 113 P CB 0.059 31.434 31.700 -0.543 0.000 0.787 114 Y N -1.940 118.297 120.300 -0.105 0.000 2.584 114 Y HA 0.453 5.003 4.550 -0.000 0.000 0.254 114 Y C 0.695 176.657 175.900 0.105 0.000 1.177 114 Y CA -0.066 58.019 58.100 -0.024 0.000 1.216 114 Y CB 0.568 38.929 38.460 -0.164 0.000 1.172 114 Y HN -0.174 nan 8.280 nan 0.000 0.529 115 S N -0.045 115.832 115.700 0.294 0.000 2.547 115 S HA 0.633 5.103 4.470 0.000 0.000 0.270 115 S C -1.882 172.855 174.600 0.229 0.000 1.150 115 S CA -0.542 57.784 58.200 0.210 0.000 0.850 115 S CB 0.798 64.057 63.200 0.098 0.000 1.118 115 S HN 0.175 nan 8.310 nan 0.000 0.461 116 Y N 0.119 120.442 120.300 0.038 0.000 2.571 116 Y HA 0.826 5.376 4.550 0.000 0.000 0.341 116 Y C -0.757 175.150 175.900 0.011 0.000 1.076 116 Y CA -0.961 57.152 58.100 0.023 0.000 1.029 116 Y CB 1.108 39.555 38.460 -0.022 0.000 1.308 116 Y HN 0.599 nan 8.280 nan 0.000 0.461 117 S N 1.043 116.866 115.700 0.205 0.000 2.500 117 S HA 0.757 5.227 4.470 0.000 0.000 0.301 117 S C -0.915 173.787 174.600 0.171 0.000 1.092 117 S CA -0.618 57.649 58.200 0.112 0.000 1.030 117 S CB 1.849 65.087 63.200 0.064 0.000 1.031 117 S HN 1.014 nan 8.310 nan 0.000 0.483 118 T N 1.684 116.324 114.554 0.144 0.000 2.876 118 T HA 0.805 5.155 4.350 0.000 0.000 0.289 118 T C -0.716 174.019 174.700 0.057 0.000 1.014 118 T CA -0.258 61.909 62.100 0.112 0.000 0.986 118 T CB 1.461 70.421 68.868 0.154 0.000 1.021 118 T HN 1.119 nan 8.240 nan 0.000 0.458 119 T N 0.764 115.333 114.554 0.025 0.000 2.896 119 T HA 0.838 5.188 4.350 0.000 0.000 0.297 119 T C -0.822 173.865 174.700 -0.023 0.000 1.108 119 T CA -0.902 61.202 62.100 0.007 0.000 1.004 119 T CB 1.636 70.507 68.868 0.006 0.000 1.159 119 T HN 0.851 nan 8.240 nan 0.000 0.499 120 A N 1.497 124.298 122.820 -0.032 0.000 2.318 120 A HA 0.743 5.063 4.320 0.000 0.000 0.324 120 A C -0.579 176.981 177.584 -0.040 0.000 1.170 120 A CA -0.798 51.205 52.037 -0.057 0.000 0.810 120 A CB 1.181 20.137 19.000 -0.074 0.000 1.198 120 A HN 0.936 nan 8.150 nan 0.000 0.484 121 V N 3.313 123.199 119.914 -0.047 0.000 2.357 121 V HA 0.399 4.519 4.120 0.000 0.000 0.284 121 V C -0.383 175.660 176.094 -0.086 0.000 1.018 121 V CA -0.497 61.772 62.300 -0.051 0.000 0.841 121 V CB 1.263 33.061 31.823 -0.041 0.000 0.991 121 V HN 0.607 nan 8.190 nan 0.000 0.437 122 V N 4.905 124.750 119.914 -0.114 0.000 2.357 122 V HA 0.702 4.822 4.120 0.000 0.000 0.284 122 V C 0.337 176.326 176.094 -0.176 0.000 1.018 122 V CA -0.192 61.974 62.300 -0.224 0.000 0.841 122 V CB 1.506 33.173 31.823 -0.261 0.000 0.991 122 V HN 1.040 nan 8.190 nan 0.000 0.437 123 T N 1.513 115.957 114.554 -0.183 0.000 2.865 123 T HA 0.579 4.930 4.350 0.000 0.000 0.294 123 T C -0.621 174.014 174.700 -0.107 0.000 1.119 123 T CA -0.945 61.086 62.100 -0.116 0.000 1.007 123 T CB 2.289 71.112 68.868 -0.076 0.000 1.225 123 T HN 0.449 nan 8.240 nan 0.000 0.515 124 N N 0.402 119.061 118.700 -0.068 0.000 2.592 124 N HA 0.561 5.301 4.740 0.000 0.000 0.292 124 N C -2.750 172.740 175.510 -0.033 0.000 1.260 124 N CA -1.471 51.551 53.050 -0.047 0.000 0.910 124 N CB 0.462 38.928 38.487 -0.035 0.000 1.257 124 N HN 0.481 nan 8.380 nan 0.000 0.569 125 P HA -0.231 nan 4.420 nan 0.000 0.019 125 P C 0.429 177.718 177.300 -0.018 0.000 0.616 125 P CA 0.922 64.013 63.100 -0.015 0.000 1.036 125 P CB -0.199 31.493 31.700 -0.014 0.000 1.902 126 K N 0.108 120.499 120.400 -0.016 0.000 10.523 126 K HA -0.312 4.008 4.320 0.000 0.000 0.521 126 K C 0.726 177.314 176.600 -0.020 0.000 0.393 126 K CA 2.609 58.886 56.287 -0.016 0.000 1.930 126 K CB -0.827 31.663 32.500 -0.015 0.000 0.780 126 K HN 0.592 nan 8.250 nan 0.000 1.177 127 E N 0.000 120.187 120.200 -0.022 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 127 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440