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 1e84_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYRKK 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.766 175.800 -0.057 0.000 0.967 2 F CA 0.000 57.950 58.000 -0.084 0.000 1.383 2 F CB 0.000 38.936 39.000 -0.107 0.000 1.145 3 A N 0.368 123.232 122.820 0.073 0.000 1.957 3 A HA -0.024 4.297 4.320 0.001 0.000 0.224 3 A C 1.677 179.282 177.584 0.034 0.000 1.287 3 A CA 2.818 54.875 52.037 0.032 0.000 0.682 3 A CB -0.666 18.342 19.000 0.013 0.000 0.833 3 A HN 0.570 nan 8.150 nan 0.000 0.482 4 K N -2.013 118.412 120.400 0.041 0.000 2.350 4 K HA 0.594 4.914 4.320 0.001 0.000 0.241 4 K C -2.012 174.593 176.600 0.008 0.000 0.994 4 K CA -1.257 55.038 56.287 0.013 0.000 0.839 4 K CB 0.158 32.659 32.500 0.002 0.000 1.244 4 K HN 0.022 nan 8.250 nan 0.000 0.443 5 P HA -0.180 nan 4.420 nan 0.000 0.218 5 P C 0.451 177.712 177.300 -0.065 0.000 1.146 5 P CA 1.327 64.387 63.100 -0.066 0.000 0.813 5 P CB 0.376 32.018 31.700 -0.097 0.000 0.778 6 E N -0.673 119.504 120.200 -0.038 0.000 2.150 6 E HA -0.145 4.205 4.350 0.001 0.000 0.193 6 E C 1.679 178.269 176.600 -0.017 0.000 0.985 6 E CA 1.027 57.409 56.400 -0.030 0.000 0.814 6 E CB -0.693 28.997 29.700 -0.016 0.000 0.752 6 E HN 0.367 nan 8.360 nan 0.000 0.466 7 D N 0.163 120.573 120.400 0.017 0.000 2.149 7 D HA -0.090 4.551 4.640 0.001 0.000 0.201 7 D C 1.885 178.206 176.300 0.035 0.000 0.972 7 D CA 1.192 55.239 54.000 0.077 0.000 0.835 7 D CB -0.080 40.810 40.800 0.151 0.000 0.966 7 D HN 0.197 nan 8.370 nan 0.000 0.476 8 A N 1.277 124.028 122.820 -0.115 0.000 1.883 8 A HA -0.147 4.174 4.320 0.001 0.000 0.217 8 A C 2.603 179.979 177.584 -0.346 0.000 1.186 8 A CA 1.240 52.979 52.037 -0.497 0.000 0.624 8 A CB -0.867 17.832 19.000 -0.500 0.000 0.822 8 A HN 0.113 nan 8.150 nan 0.000 0.444 9 V N 0.354 120.140 119.914 -0.213 0.000 2.255 9 V HA -0.321 3.800 4.120 0.001 0.000 0.247 9 V C 2.572 178.598 176.094 -0.113 0.000 1.051 9 V CA 2.584 64.781 62.300 -0.171 0.000 1.018 9 V CB -0.756 31.013 31.823 -0.091 0.000 0.641 9 V HN 0.744 nan 8.190 nan 0.000 0.445 10 K N -0.770 119.600 120.400 -0.050 0.000 2.063 10 K HA -0.258 4.062 4.320 0.001 0.000 0.208 10 K C 2.214 178.816 176.600 0.004 0.000 1.048 10 K CA 2.020 58.300 56.287 -0.012 0.000 0.928 10 K CB -0.452 32.061 32.500 0.022 0.000 0.713 10 K HN 0.542 nan 8.250 nan 0.000 0.442 11 Y N 2.033 122.271 120.300 -0.103 0.000 2.133 11 Y HA -0.236 4.315 4.550 0.001 0.000 0.287 11 Y C 2.255 178.064 175.900 -0.152 0.000 1.134 11 Y CA 2.292 60.345 58.100 -0.078 0.000 1.133 11 Y CB -0.240 38.215 38.460 -0.009 0.000 0.987 11 Y HN 0.091 nan 8.280 nan 0.000 0.502 12 R N 0.219 120.673 120.500 -0.077 0.000 2.096 12 R HA -0.200 4.141 4.340 0.001 0.000 0.235 12 R C 1.944 178.125 176.300 -0.199 0.000 1.127 12 R CA 1.941 57.906 56.100 -0.225 0.000 0.968 12 R CB -0.896 29.119 30.300 -0.474 0.000 0.861 12 R HN 0.466 nan 8.270 nan 0.000 0.440 13 Q N 0.989 120.701 119.800 -0.147 0.000 2.084 13 Q HA -0.080 4.261 4.340 0.001 0.000 0.202 13 Q C 2.267 178.204 176.000 -0.107 0.000 0.978 13 Q CA 2.089 57.836 55.803 -0.093 0.000 0.844 13 Q CB 0.036 28.737 28.738 -0.062 0.000 0.898 13 Q HN 0.414 nan 8.270 nan 0.000 0.426 14 S N 0.718 116.331 115.700 -0.145 0.000 2.368 14 S HA -0.152 4.319 4.470 0.001 0.000 0.225 14 S C 2.044 176.535 174.600 -0.182 0.000 1.030 14 S CA 1.005 59.115 58.200 -0.149 0.000 0.999 14 S CB -0.248 62.848 63.200 -0.172 0.000 0.844 14 S HN 0.494 nan 8.310 nan 0.000 0.459 15 A N 1.469 124.109 122.820 -0.300 0.000 1.898 15 A HA 0.038 4.359 4.320 0.001 0.000 0.216 15 A C 2.124 179.622 177.584 -0.143 0.000 1.181 15 A CA 1.067 52.942 52.037 -0.270 0.000 0.620 15 A CB -0.720 18.034 19.000 -0.410 0.000 0.819 15 A HN 0.435 nan 8.150 nan 0.000 0.442 16 L N -0.796 120.347 121.223 -0.134 0.000 2.046 16 L HA -0.160 4.181 4.340 0.001 0.000 0.208 16 L C 2.799 179.665 176.870 -0.007 0.000 1.077 16 L CA 1.694 56.499 54.840 -0.058 0.000 0.747 16 L CB -0.893 41.147 42.059 -0.033 0.000 0.896 16 L HN 0.335 nan 8.230 nan 0.000 0.432 17 T N 0.349 114.893 114.554 -0.017 0.000 2.684 17 T HA -0.193 4.158 4.350 0.001 0.000 0.267 17 T C 1.942 176.671 174.700 0.047 0.000 1.036 17 T CA 1.393 63.500 62.100 0.011 0.000 1.148 17 T CB -0.251 68.613 68.868 -0.007 0.000 0.863 17 T HN 0.200 nan 8.240 nan 0.000 0.436 18 L N 0.220 121.472 121.223 0.047 0.000 2.093 18 L HA -0.072 4.269 4.340 0.001 0.000 0.208 18 L C 2.640 179.642 176.870 0.221 0.000 1.085 18 L CA 1.267 56.190 54.840 0.139 0.000 0.755 18 L CB -0.594 41.529 42.059 0.105 0.000 0.904 18 L HN 0.356 nan 8.230 nan 0.000 0.435 19 M N -0.412 119.275 119.600 0.146 0.000 2.159 19 M HA -0.145 4.336 4.480 0.001 0.000 0.263 19 M C 2.543 178.990 176.300 0.245 0.000 1.063 19 M CA 1.791 57.216 55.300 0.207 0.000 1.110 19 M CB -0.673 32.029 32.600 0.170 0.000 1.374 19 M HN 0.252 nan 8.290 nan 0.000 0.411 20 A N -0.137 122.788 122.820 0.174 0.000 1.908 20 A HA -0.188 4.133 4.320 0.001 0.000 0.218 20 A C 2.348 180.054 177.584 0.203 0.000 1.181 20 A CA 2.309 54.463 52.037 0.195 0.000 0.627 20 A CB -0.984 18.090 19.000 0.125 0.000 0.818 20 A HN 0.463 nan 8.150 nan 0.000 0.445 21 S N -1.398 114.377 115.700 0.126 0.000 2.348 21 S HA -0.201 4.269 4.470 0.001 0.000 0.221 21 S C 2.033 176.626 174.600 -0.012 0.000 1.033 21 S CA 1.420 59.632 58.200 0.019 0.000 1.010 21 S CB -0.584 62.573 63.200 -0.072 0.000 0.891 21 S HN 0.722 nan 8.310 nan 0.000 0.442 22 H N -1.052 118.107 119.070 0.147 0.000 2.423 22 H HA -0.036 4.521 4.556 0.001 0.000 0.297 22 H C 1.954 177.411 175.328 0.215 0.000 1.075 22 H CA 1.483 57.623 56.048 0.152 0.000 1.342 22 H CB -0.397 29.450 29.762 0.141 0.000 1.395 22 H HN 0.545 nan 8.280 nan 0.000 0.530 23 F N 1.082 121.164 119.950 0.221 0.000 2.074 23 F HA 0.013 4.540 4.527 0.001 0.000 0.293 23 F C 2.631 178.594 175.800 0.272 0.000 1.116 23 F CA 1.431 59.556 58.000 0.208 0.000 1.212 23 F CB -0.659 38.407 39.000 0.109 0.000 0.998 23 F HN 0.032 nan 8.300 nan 0.000 0.471 24 G N 0.931 109.843 108.800 0.186 0.000 2.450 24 G HA2 -0.314 3.647 3.960 0.001 0.000 0.220 24 G HA3 -0.314 3.647 3.960 0.001 0.000 0.220 24 G C 1.639 176.570 174.900 0.051 0.000 1.130 24 G CA 0.932 46.108 45.100 0.127 0.000 0.760 24 G HN 0.542 nan 8.290 nan 0.000 0.557 25 R N -0.359 120.157 120.500 0.027 0.000 2.189 25 R HA 0.186 4.527 4.340 0.001 0.000 0.223 25 R C 2.079 178.357 176.300 -0.037 0.000 1.092 25 R CA 1.047 57.140 56.100 -0.011 0.000 0.989 25 R CB -0.388 29.892 30.300 -0.034 0.000 0.876 25 R HN 0.340 nan 8.270 nan 0.000 0.457 26 M N 1.219 120.787 119.600 -0.053 0.000 2.595 26 M HA 0.042 4.522 4.480 0.001 0.000 0.248 26 M C 1.102 177.163 176.300 -0.399 0.000 1.119 26 M CA 0.831 56.033 55.300 -0.162 0.000 1.079 26 M CB 0.108 32.637 32.600 -0.119 0.000 1.472 26 M HN 0.168 nan 8.290 nan 0.000 0.501 27 T N 1.394 115.771 114.554 -0.295 0.000 2.635 27 T HA -0.123 4.228 4.350 0.001 0.000 0.267 27 T C -0.744 173.791 174.700 -0.276 0.000 1.040 27 T CA 1.460 63.352 62.100 -0.347 0.000 1.156 27 T CB -1.524 67.307 68.868 -0.061 0.000 0.863 27 T HN 0.271 nan 8.240 nan 0.000 0.430 28 P HA -0.019 nan 4.420 nan 0.000 0.216 28 P C 1.613 178.833 177.300 -0.133 0.000 1.150 28 P CA 0.566 63.596 63.100 -0.115 0.000 0.837 28 P CB -0.231 31.428 31.700 -0.069 0.000 0.786 29 V N 0.067 119.886 119.914 -0.158 0.000 2.307 29 V HA -0.178 3.943 4.120 0.001 0.000 0.245 29 V C 2.537 178.501 176.094 -0.217 0.000 1.045 29 V CA 2.116 64.337 62.300 -0.131 0.000 1.024 29 V CB -1.461 30.325 31.823 -0.063 0.000 0.651 29 V HN 0.037 nan 8.190 nan 0.000 0.449 30 V N -1.769 117.927 119.914 -0.364 0.000 2.759 30 V HA -0.091 4.030 4.120 0.001 0.000 0.256 30 V C 1.896 177.836 176.094 -0.256 0.000 1.080 30 V CA 1.551 63.618 62.300 -0.387 0.000 1.101 30 V CB -0.902 30.536 31.823 -0.642 0.000 0.698 30 V HN 0.490 nan 8.190 nan 0.000 0.477 31 K N 0.901 121.173 120.400 -0.214 0.000 2.444 31 K HA 0.340 4.661 4.320 0.001 0.000 0.193 31 K C 1.464 178.008 176.600 -0.093 0.000 1.024 31 K CA 0.540 56.751 56.287 -0.127 0.000 1.077 31 K CB 0.130 32.568 32.500 -0.104 0.000 0.833 31 K HN 0.731 nan 8.250 nan 0.000 0.517 32 G N 2.081 110.820 108.800 -0.102 0.000 2.153 32 G HA2 -0.328 3.633 3.960 0.001 0.000 0.252 32 G HA3 -0.328 3.633 3.960 0.001 0.000 0.252 32 G C 0.511 175.383 174.900 -0.047 0.000 0.994 32 G CA 0.457 45.517 45.100 -0.067 0.000 0.698 32 G HN 0.456 nan 8.290 nan 0.000 0.521 33 Q N -0.640 119.129 119.800 -0.052 0.000 2.392 33 Q HA 0.574 4.915 4.340 0.001 0.000 0.203 33 Q C 1.048 177.031 176.000 -0.029 0.000 0.917 33 Q CA 0.832 56.613 55.803 -0.037 0.000 0.939 33 Q CB 0.714 29.429 28.738 -0.039 0.000 1.063 33 Q HN 0.969 nan 8.270 nan 0.000 0.516 34 A N 1.495 124.298 122.820 -0.028 0.000 2.515 34 A HA 0.618 4.939 4.320 0.001 0.000 0.298 34 A C -2.710 174.878 177.584 0.007 0.000 1.059 34 A CA -1.615 50.414 52.037 -0.013 0.000 0.698 34 A CB 0.999 19.988 19.000 -0.019 0.000 1.289 34 A HN -0.139 nan 8.150 nan 0.000 0.404 35 P HA 0.151 nan 4.420 nan 0.000 0.271 35 P C -1.195 176.161 177.300 0.094 0.000 1.218 35 P CA 0.184 63.311 63.100 0.044 0.000 0.780 35 P CB 0.232 31.944 31.700 0.021 0.000 0.901 36 Y N 2.585 122.863 120.300 -0.037 0.000 2.404 36 Y HA 0.224 4.775 4.550 0.001 0.000 0.344 36 Y C -0.092 175.793 175.900 -0.024 0.000 0.995 36 Y CA -0.862 57.216 58.100 -0.037 0.000 1.201 36 Y CB 0.117 38.554 38.460 -0.037 0.000 1.151 36 Y HN 0.234 nan 8.280 nan 0.000 0.517 37 D N 5.484 125.735 120.400 -0.247 0.000 2.454 37 D HA 0.312 4.953 4.640 0.001 0.000 0.225 37 D C 0.656 176.616 176.300 -0.567 0.000 1.081 37 D CA 0.165 53.963 54.000 -0.337 0.000 0.864 37 D CB 1.337 42.053 40.800 -0.140 0.000 1.040 37 D HN 0.772 nan 8.370 nan 0.000 0.517 38 A N 3.806 126.115 122.820 -0.853 0.000 1.908 38 A HA -0.091 4.230 4.320 0.001 0.000 0.218 38 A C 2.076 179.501 177.584 -0.266 0.000 1.181 38 A CA 1.928 53.519 52.037 -0.744 0.000 0.627 38 A CB -0.432 18.272 19.000 -0.492 0.000 0.818 38 A HN 0.615 nan 8.150 nan 0.000 0.445 39 A N -1.514 121.194 122.820 -0.187 0.000 1.898 39 A HA -0.165 4.156 4.320 0.001 0.000 0.216 39 A C 2.193 179.742 177.584 -0.057 0.000 1.181 39 A CA 1.701 53.686 52.037 -0.087 0.000 0.620 39 A CB -0.465 18.497 19.000 -0.064 0.000 0.819 39 A HN 0.486 nan 8.150 nan 0.000 0.442 40 Q N -0.156 119.602 119.800 -0.070 0.000 2.084 40 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 40 Q C 1.973 177.981 176.000 0.013 0.000 0.978 40 Q CA 1.328 57.117 55.803 -0.022 0.000 0.844 40 Q CB -0.286 28.437 28.738 -0.026 0.000 0.898 40 Q HN 0.555 nan 8.270 nan 0.000 0.426 41 I N 1.156 121.732 120.570 0.010 0.000 2.226 41 I HA -0.259 3.912 4.170 0.001 0.000 0.245 41 I C 2.403 178.574 176.117 0.090 0.000 1.100 41 I CA 1.263 62.618 61.300 0.092 0.000 1.374 41 I CB -1.002 37.128 38.000 0.217 0.000 1.057 41 I HN 0.268 nan 8.210 nan 0.000 0.413 42 K N 1.098 121.532 120.400 0.058 0.000 2.063 42 K HA -0.186 4.135 4.320 0.001 0.000 0.208 42 K C 2.185 178.815 176.600 0.049 0.000 1.048 42 K CA 1.684 58.005 56.287 0.056 0.000 0.928 42 K CB 0.019 32.539 32.500 0.033 0.000 0.713 42 K HN 0.244 nan 8.250 nan 0.000 0.442 43 A N 1.274 124.117 122.820 0.038 0.000 1.877 43 A HA -0.221 4.100 4.320 0.001 0.000 0.216 43 A C 1.903 179.522 177.584 0.058 0.000 1.186 43 A CA 2.005 54.066 52.037 0.039 0.000 0.620 43 A CB -0.889 18.129 19.000 0.030 0.000 0.822 43 A HN 0.539 nan 8.150 nan 0.000 0.443 44 N N -0.273 118.479 118.700 0.086 0.000 2.166 44 N HA -0.117 4.623 4.740 0.001 0.000 0.186 44 N C 1.348 176.935 175.510 0.129 0.000 1.019 44 N CA 1.663 54.794 53.050 0.135 0.000 0.856 44 N CB -0.218 38.367 38.487 0.165 0.000 0.993 44 N HN 0.151 nan 8.380 nan 0.000 0.426 45 V N 0.868 120.852 119.914 0.117 0.000 2.667 45 V HA -0.079 4.042 4.120 0.001 0.000 0.252 45 V C 2.171 178.311 176.094 0.076 0.000 1.065 45 V CA 1.180 63.551 62.300 0.118 0.000 1.083 45 V CB -0.467 31.429 31.823 0.122 0.000 0.692 45 V HN 0.335 nan 8.190 nan 0.000 0.468 46 E N 0.269 120.501 120.200 0.053 0.000 2.085 46 E HA -0.188 4.163 4.350 0.001 0.000 0.194 46 E C 2.336 178.938 176.600 0.004 0.000 0.994 46 E CA 1.444 57.861 56.400 0.028 0.000 0.801 46 E CB -0.383 29.330 29.700 0.022 0.000 0.743 46 E HN 0.479 nan 8.360 nan 0.000 0.453 47 V N 1.663 121.564 119.914 -0.021 0.000 2.261 47 V HA -0.261 3.859 4.120 0.001 0.000 0.246 47 V C 2.541 178.570 176.094 -0.109 0.000 1.047 47 V CA 1.692 63.920 62.300 -0.120 0.000 1.015 47 V CB -0.614 31.045 31.823 -0.274 0.000 0.642 47 V HN 0.188 nan 8.190 nan 0.000 0.446 48 L N 0.728 121.933 121.223 -0.029 0.000 1.989 48 L HA -0.218 4.123 4.340 0.001 0.000 0.211 48 L C 2.489 179.403 176.870 0.074 0.000 1.071 48 L CA 2.581 57.465 54.840 0.074 0.000 0.749 48 L CB -0.938 41.239 42.059 0.198 0.000 0.890 48 L HN 0.356 nan 8.230 nan 0.000 0.431 49 K N -1.269 119.164 120.400 0.056 0.000 2.034 49 K HA -0.246 4.075 4.320 0.001 0.000 0.214 49 K C 1.899 178.527 176.600 0.047 0.000 1.051 49 K CA 2.444 58.754 56.287 0.039 0.000 0.931 49 K CB -0.492 32.024 32.500 0.027 0.000 0.715 49 K HN 0.469 nan 8.250 nan 0.000 0.446 50 T N 1.804 116.376 114.554 0.029 0.000 2.720 50 T HA -0.129 4.222 4.350 0.001 0.000 0.268 50 T C 1.803 176.528 174.700 0.042 0.000 1.037 50 T CA 1.638 63.757 62.100 0.031 0.000 1.144 50 T CB -0.149 68.721 68.868 0.004 0.000 0.864 50 T HN 0.200 nan 8.240 nan 0.000 0.444 51 L N 1.499 122.736 121.223 0.023 0.000 2.141 51 L HA -0.075 4.266 4.340 0.001 0.000 0.209 51 L C 2.835 179.755 176.870 0.083 0.000 1.094 51 L CA 1.314 56.169 54.840 0.024 0.000 0.763 51 L CB -0.699 41.362 42.059 0.003 0.000 0.908 51 L HN 0.370 nan 8.230 nan 0.000 0.437 52 S N -0.051 115.747 115.700 0.162 0.000 2.474 52 S HA -0.069 4.402 4.470 0.001 0.000 0.235 52 S C 1.942 176.791 174.600 0.415 0.000 0.997 52 S CA 0.706 59.111 58.200 0.342 0.000 0.949 52 S CB -0.182 63.185 63.200 0.280 0.000 0.766 52 S HN 0.338 nan 8.310 nan 0.000 0.517 53 A N 1.193 124.163 122.820 0.250 0.000 2.132 53 A HA 0.431 4.751 4.320 0.001 0.000 0.213 53 A C 2.088 179.770 177.584 0.163 0.000 1.154 53 A CA 0.289 52.504 52.037 0.298 0.000 0.753 53 A CB -0.473 18.648 19.000 0.201 0.000 0.826 53 A HN 0.544 nan 8.150 nan 0.000 0.469 54 L N -0.439 120.802 121.223 0.030 0.000 2.131 54 L HA -0.036 4.305 4.340 0.001 0.000 0.206 54 L C -0.589 176.249 176.870 -0.052 0.000 1.087 54 L CA 0.792 55.659 54.840 0.045 0.000 0.767 54 L CB -1.504 40.595 42.059 0.067 0.000 0.917 54 L HN 0.193 nan 8.230 nan 0.000 0.441 55 P HA -0.181 nan 4.420 nan 0.000 0.216 55 P C 1.048 178.208 177.300 -0.233 0.000 1.150 55 P CA 1.555 64.332 63.100 -0.540 0.000 0.837 55 P CB -0.123 30.914 31.700 -1.104 0.000 0.786 56 W N 0.011 121.546 121.300 0.392 0.000 2.467 56 W HA 0.118 4.778 4.660 0.001 0.000 0.275 56 W C 2.387 179.111 176.519 0.342 0.000 1.239 56 W CA 0.381 57.972 57.345 0.409 0.000 1.266 56 W CB -1.257 28.337 29.460 0.223 0.000 1.112 56 W HN -0.127 nan 8.180 nan 0.000 0.576 57 A N 0.799 123.831 122.820 0.354 0.000 2.121 57 A HA 0.188 4.509 4.320 0.001 0.000 0.218 57 A C 1.930 179.596 177.584 0.136 0.000 1.154 57 A CA 1.422 53.623 52.037 0.273 0.000 0.679 57 A CB -0.727 18.427 19.000 0.257 0.000 0.795 57 A HN 0.179 nan 8.150 nan 0.000 0.458 58 A N -1.829 120.939 122.820 -0.087 0.000 2.415 58 A HA 0.524 4.845 4.320 0.001 0.000 0.248 58 A C 0.317 177.679 177.584 -0.371 0.000 1.299 58 A CA -0.204 51.469 52.037 -0.605 0.000 0.899 58 A CB -0.463 18.020 19.000 -0.862 0.000 0.997 58 A HN 0.352 nan 8.150 nan 0.000 0.506 59 F N -0.081 119.906 119.950 0.063 0.000 2.923 59 F HA 0.368 4.895 4.527 0.001 0.000 0.314 59 F C 1.463 177.448 175.800 0.309 0.000 1.196 59 F CA -0.429 57.683 58.000 0.187 0.000 1.320 59 F CB 0.371 39.401 39.000 0.049 0.000 0.953 59 F HN 0.242 nan 8.300 nan 0.000 0.505 60 G N 0.466 109.466 108.800 0.333 0.000 2.494 60 G HA2 0.286 4.246 3.960 0.001 0.000 0.270 60 G HA3 0.286 4.246 3.960 0.001 0.000 0.270 60 G C -2.511 172.584 174.900 0.326 0.000 1.423 60 G CA -1.336 43.952 45.100 0.315 0.000 1.055 60 G HN -0.087 nan 8.290 nan 0.000 0.536 61 P HA 0.204 nan 4.420 nan 0.000 0.261 61 P C 0.587 177.851 177.300 -0.060 0.000 1.183 61 P CA 1.643 64.787 63.100 0.073 0.000 0.761 61 P CB 0.667 32.403 31.700 0.060 0.000 0.785 62 G N 2.635 111.278 108.800 -0.261 0.000 2.225 62 G HA2 -0.219 3.742 3.960 0.001 0.000 0.264 62 G HA3 -0.219 3.742 3.960 0.001 0.000 0.264 62 G C 0.377 175.097 174.900 -0.300 0.000 1.060 62 G CA 0.398 45.321 45.100 -0.295 0.000 0.833 62 G HN 0.661 nan 8.290 nan 0.000 0.498 63 T N -1.745 112.557 114.554 -0.419 0.000 3.380 63 T HA 0.488 4.838 4.350 0.001 0.000 0.289 63 T C 0.569 175.043 174.700 -0.377 0.000 1.012 63 T CA 0.325 62.271 62.100 -0.255 0.000 0.944 63 T CB 0.476 69.308 68.868 -0.059 0.000 1.172 63 T HN 0.737 nan 8.240 nan 0.000 0.502 64 E N 1.306 121.030 120.200 -0.793 0.000 2.481 64 E HA 0.422 4.773 4.350 0.001 0.000 0.263 64 E C 0.507 176.996 176.600 -0.186 0.000 0.992 64 E CA 0.228 56.237 56.400 -0.651 0.000 0.938 64 E CB 0.363 29.721 29.700 -0.570 0.000 0.933 64 E HN 0.682 nan 8.360 nan 0.000 0.453 65 G N 0.323 109.125 108.800 0.004 0.000 2.369 65 G HA2 0.434 4.395 3.960 0.001 0.000 0.293 65 G HA3 0.434 4.395 3.960 0.001 0.000 0.293 65 G C 0.234 175.177 174.900 0.073 0.000 1.301 65 G CA 0.111 45.218 45.100 0.013 0.000 0.913 65 G HN 1.199 nan 8.290 nan 0.000 0.540 66 G N -0.149 108.674 108.800 0.038 0.000 2.556 66 G HA2 -0.160 3.801 3.960 0.001 0.000 0.283 66 G HA3 -0.160 3.801 3.960 0.001 0.000 0.283 66 G C 0.365 175.305 174.900 0.066 0.000 1.177 66 G CA 1.183 46.309 45.100 0.043 0.000 0.978 66 G HN 1.374 nan 8.290 nan 0.000 0.554 67 D N 1.798 122.250 120.400 0.086 0.000 2.462 67 D HA 0.535 5.175 4.640 0.001 0.000 0.221 67 D C 1.041 177.427 176.300 0.145 0.000 1.173 67 D CA 0.727 54.779 54.000 0.087 0.000 0.831 67 D CB 0.245 41.072 40.800 0.046 0.000 1.001 67 D HN 0.828 nan 8.370 nan 0.000 0.499 68 A N 0.955 123.905 122.820 0.218 0.000 2.409 68 A HA 0.306 4.627 4.320 0.001 0.000 0.267 68 A C 0.728 178.478 177.584 0.276 0.000 1.127 68 A CA -0.224 51.992 52.037 0.298 0.000 0.795 68 A CB 0.409 19.703 19.000 0.491 0.000 1.061 68 A HN 0.041 nan 8.150 nan 0.000 0.502 69 R N 3.019 123.651 120.500 0.221 0.000 2.679 69 R HA 0.213 4.554 4.340 0.001 0.000 0.269 69 R C -1.539 174.947 176.300 0.309 0.000 1.076 69 R CA -1.475 54.755 56.100 0.217 0.000 1.160 69 R CB 0.436 30.843 30.300 0.179 0.000 1.054 69 R HN 0.508 nan 8.270 nan 0.000 0.507 70 P HA -0.072 nan 4.420 nan 0.000 0.221 70 P C 0.145 177.650 177.300 0.343 0.000 1.150 70 P CA 1.107 64.436 63.100 0.381 0.000 0.800 70 P CB 0.291 32.114 31.700 0.204 0.000 0.787 71 E N -0.347 119.991 120.200 0.232 0.000 2.333 71 E HA -0.083 4.268 4.350 0.001 0.000 0.198 71 E C 1.935 178.608 176.600 0.121 0.000 1.007 71 E CA 0.470 57.003 56.400 0.221 0.000 0.845 71 E CB -0.941 28.906 29.700 0.245 0.000 0.766 71 E HN 0.283 nan 8.360 nan 0.000 0.507 72 I N -0.384 120.084 120.570 -0.170 0.000 2.248 72 I HA -0.268 3.902 4.170 0.001 0.000 0.248 72 I C 1.571 177.138 176.117 -0.918 0.000 1.107 72 I CA 1.134 61.798 61.300 -1.059 0.000 1.373 72 I CB -0.194 36.706 38.000 -1.833 0.000 1.055 72 I HN 0.317 nan 8.210 nan 0.000 0.418 73 W N -0.084 121.104 121.300 -0.187 0.000 2.907 73 W HA 0.089 4.749 4.660 0.001 0.000 0.271 73 W C 2.737 179.232 176.519 -0.039 0.000 1.253 73 W CA 0.846 58.127 57.345 -0.107 0.000 1.501 73 W CB -0.517 28.899 29.460 -0.072 0.000 1.047 73 W HN 0.209 nan 8.180 nan 0.000 0.610 74 S N -0.719 115.098 115.700 0.194 0.000 2.470 74 S HA -0.039 4.432 4.470 0.001 0.000 0.225 74 S C 0.330 174.988 174.600 0.096 0.000 1.006 74 S CA 0.703 58.983 58.200 0.133 0.000 0.934 74 S CB -0.206 63.068 63.200 0.123 0.000 0.778 74 S HN -0.095 nan 8.310 nan 0.000 0.517 75 D N 1.374 121.828 120.400 0.091 0.000 2.795 75 D HA 0.592 5.233 4.640 0.001 0.000 0.335 75 D C 0.762 177.083 176.300 0.035 0.000 1.262 75 D CA -0.058 53.999 54.000 0.095 0.000 0.885 75 D CB 0.888 41.792 40.800 0.174 0.000 1.047 75 D HN 0.355 nan 8.370 nan 0.000 0.500 76 A N 0.408 123.228 122.820 0.000 0.000 2.016 76 A HA 0.107 4.428 4.320 0.001 0.000 0.217 76 A C 2.148 179.728 177.584 -0.007 0.000 1.162 76 A CA 1.305 53.315 52.037 -0.044 0.000 0.662 76 A CB 0.053 19.038 19.000 -0.025 0.000 0.812 76 A HN 0.375 nan 8.150 nan 0.000 0.450 77 A N -0.543 122.282 122.820 0.008 0.000 1.930 77 A HA -0.039 4.282 4.320 0.001 0.000 0.217 77 A C 2.413 179.990 177.584 -0.012 0.000 1.175 77 A CA 1.945 53.980 52.037 -0.003 0.000 0.627 77 A CB -0.704 18.299 19.000 0.004 0.000 0.815 77 A HN 0.412 nan 8.150 nan 0.000 0.443 78 S N -1.263 114.451 115.700 0.024 0.000 2.355 78 S HA -0.092 4.378 4.470 0.001 0.000 0.222 78 S C 1.651 176.255 174.600 0.007 0.000 1.031 78 S CA 1.333 59.568 58.200 0.058 0.000 0.993 78 S CB -0.475 62.827 63.200 0.170 0.000 0.859 78 S HN 0.625 nan 8.310 nan 0.000 0.453 79 F N 2.875 122.639 119.950 -0.310 0.000 2.126 79 F HA -0.170 4.358 4.527 0.001 0.000 0.299 79 F C 2.547 178.077 175.800 -0.450 0.000 1.096 79 F CA 1.784 59.364 58.000 -0.699 0.000 1.255 79 F CB -0.596 37.829 39.000 -0.958 0.000 0.997 79 F HN 0.044 nan 8.300 nan 0.000 0.479 80 K N -0.091 120.161 120.400 -0.247 0.000 2.097 80 K HA -0.155 4.166 4.320 0.001 0.000 0.206 80 K C 2.132 178.545 176.600 -0.312 0.000 1.049 80 K CA 1.704 57.823 56.287 -0.280 0.000 0.933 80 K CB -0.542 31.889 32.500 -0.115 0.000 0.717 80 K HN 0.495 nan 8.250 nan 0.000 0.442 81 Q N 0.295 119.959 119.800 -0.227 0.000 2.119 81 Q HA 0.021 4.362 4.340 0.001 0.000 0.201 81 Q C 2.206 178.050 176.000 -0.259 0.000 0.972 81 Q CA 1.311 56.998 55.803 -0.193 0.000 0.847 81 Q CB -0.169 28.502 28.738 -0.111 0.000 0.903 81 Q HN 0.431 nan 8.270 nan 0.000 0.433 82 K N 0.780 120.984 120.400 -0.328 0.000 2.148 82 K HA -0.151 4.170 4.320 0.001 0.000 0.204 82 K C 1.993 178.256 176.600 -0.561 0.000 1.050 82 K CA 0.821 56.885 56.287 -0.372 0.000 0.942 82 K CB 0.001 32.310 32.500 -0.317 0.000 0.724 82 K HN 0.330 nan 8.250 nan 0.000 0.446 83 Q N 1.279 120.579 119.800 -0.833 0.000 2.049 83 Q HA -0.180 4.160 4.340 0.001 0.000 0.198 83 Q C 2.258 177.946 176.000 -0.519 0.000 0.971 83 Q CA 1.207 56.457 55.803 -0.921 0.000 0.833 83 Q CB 0.054 28.018 28.738 -1.291 0.000 0.896 83 Q HN 0.298 nan 8.270 nan 0.000 0.434 84 Q N -0.024 119.542 119.800 -0.390 0.000 2.061 84 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 84 Q C 1.930 177.806 176.000 -0.207 0.000 0.984 84 Q CA 1.660 57.313 55.803 -0.250 0.000 0.846 84 Q CB -0.263 28.363 28.738 -0.186 0.000 0.902 84 Q HN 0.467 nan 8.270 nan 0.000 0.421 85 A N 0.831 123.535 122.820 -0.192 0.000 1.873 85 A HA -0.238 4.083 4.320 0.001 0.000 0.218 85 A C 1.902 179.406 177.584 -0.133 0.000 1.193 85 A CA 1.665 53.616 52.037 -0.142 0.000 0.629 85 A CB -1.299 17.624 19.000 -0.129 0.000 0.826 85 A HN 0.661 nan 8.150 nan 0.000 0.447 86 F N 0.862 120.648 119.950 -0.274 0.000 2.091 86 F HA -0.248 4.280 4.527 0.001 0.000 0.299 86 F C 2.418 178.111 175.800 -0.178 0.000 1.103 86 F CA 2.411 60.262 58.000 -0.248 0.000 1.228 86 F CB -0.475 38.336 39.000 -0.316 0.000 0.984 86 F HN 0.359 nan 8.300 nan 0.000 0.477 87 Q N -0.270 119.270 119.800 -0.433 0.000 2.230 87 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 87 Q C 1.702 177.516 176.000 -0.310 0.000 0.963 87 Q CA 1.245 56.785 55.803 -0.439 0.000 0.866 87 Q CB -0.257 28.359 28.738 -0.203 0.000 0.931 87 Q HN 0.448 nan 8.270 nan 0.000 0.452 88 D N 0.752 121.012 120.400 -0.232 0.000 2.117 88 D HA -0.125 4.515 4.640 0.001 0.000 0.197 88 D C 1.496 177.698 176.300 -0.164 0.000 0.987 88 D CA 0.890 54.793 54.000 -0.162 0.000 0.829 88 D CB -0.219 40.508 40.800 -0.123 0.000 0.961 88 D HN 0.167 nan 8.370 nan 0.000 0.460 89 N N 0.554 119.131 118.700 -0.205 0.000 2.188 89 N HA -0.084 4.656 4.740 0.001 0.000 0.184 89 N C 1.816 177.214 175.510 -0.187 0.000 1.018 89 N CA 0.310 53.259 53.050 -0.169 0.000 0.858 89 N CB -0.130 38.265 38.487 -0.153 0.000 0.989 89 N HN 0.201 nan 8.380 nan 0.000 0.426 90 I N 0.597 120.969 120.570 -0.329 0.000 2.286 90 I HA -0.156 4.015 4.170 0.001 0.000 0.248 90 I C 2.051 178.096 176.117 -0.120 0.000 1.115 90 I CA 0.675 61.826 61.300 -0.249 0.000 1.392 90 I CB -0.904 36.866 38.000 -0.383 0.000 1.065 90 I HN -0.090 nan 8.210 nan 0.000 0.418 91 V N 1.314 121.156 119.914 -0.120 0.000 2.255 91 V HA -0.307 3.814 4.120 0.001 0.000 0.247 91 V C 2.504 178.575 176.094 -0.038 0.000 1.051 91 V CA 1.817 64.078 62.300 -0.065 0.000 1.018 91 V CB -0.772 31.013 31.823 -0.063 0.000 0.641 91 V HN 0.398 nan 8.190 nan 0.000 0.445 92 K N -0.386 119.988 120.400 -0.043 0.000 2.044 92 K HA -0.239 4.081 4.320 0.001 0.000 0.210 92 K C 2.111 178.718 176.600 0.012 0.000 1.049 92 K CA 1.736 58.014 56.287 -0.015 0.000 0.927 92 K CB -0.494 31.996 32.500 -0.016 0.000 0.713 92 K HN 0.263 nan 8.250 nan 0.000 0.443 93 L N 1.326 122.560 121.223 0.019 0.000 1.994 93 L HA -0.207 4.134 4.340 0.001 0.000 0.208 93 L C 2.105 179.014 176.870 0.064 0.000 1.071 93 L CA 1.811 56.692 54.840 0.068 0.000 0.745 93 L CB -0.594 41.529 42.059 0.107 0.000 0.892 93 L HN 0.045 nan 8.230 nan 0.000 0.431 94 S N -0.081 115.644 115.700 0.042 0.000 2.365 94 S HA -0.269 4.202 4.470 0.001 0.000 0.225 94 S C 2.105 176.728 174.600 0.037 0.000 1.039 94 S CA 1.361 59.585 58.200 0.040 0.000 1.033 94 S CB -0.885 62.327 63.200 0.021 0.000 0.887 94 S HN 0.673 nan 8.310 nan 0.000 0.447 95 A N 1.488 124.322 122.820 0.024 0.000 1.908 95 A HA 0.009 4.330 4.320 0.001 0.000 0.218 95 A C 2.349 179.954 177.584 0.034 0.000 1.181 95 A CA 1.921 53.972 52.037 0.022 0.000 0.627 95 A CB -1.066 17.941 19.000 0.011 0.000 0.818 95 A HN 0.557 nan 8.150 nan 0.000 0.445 96 A N -0.537 122.307 122.820 0.040 0.000 1.929 96 A HA 0.292 4.612 4.320 0.001 0.000 0.216 96 A C 2.464 180.093 177.584 0.074 0.000 1.176 96 A CA 1.721 53.785 52.037 0.046 0.000 0.628 96 A CB -0.856 18.167 19.000 0.038 0.000 0.816 96 A HN 1.000 nan 8.150 nan 0.000 0.444 97 A N 0.160 123.033 122.820 0.088 0.000 1.898 97 A HA -0.144 4.177 4.320 0.001 0.000 0.216 97 A C 1.701 179.345 177.584 0.099 0.000 1.181 97 A CA 1.776 53.887 52.037 0.123 0.000 0.620 97 A CB -0.499 18.573 19.000 0.119 0.000 0.819 97 A HN 0.419 nan 8.150 nan 0.000 0.442 98 D N 0.049 120.490 120.400 0.067 0.000 2.219 98 D HA 0.007 4.648 4.640 0.001 0.000 0.205 98 D C 1.978 178.307 176.300 0.048 0.000 0.970 98 D CA 1.333 55.363 54.000 0.049 0.000 0.851 98 D CB -0.235 40.586 40.800 0.035 0.000 0.943 98 D HN 0.445 nan 8.370 nan 0.000 0.488 99 A N -0.127 122.727 122.820 0.056 0.000 2.123 99 A HA 0.353 4.674 4.320 0.001 0.000 0.214 99 A C 1.783 179.411 177.584 0.074 0.000 1.152 99 A CA 1.094 53.162 52.037 0.052 0.000 0.728 99 A CB -0.241 18.785 19.000 0.043 0.000 0.814 99 A HN 0.230 nan 8.150 nan 0.000 0.464 100 G N -0.125 108.745 108.800 0.117 0.000 2.198 100 G HA2 -0.234 3.726 3.960 0.001 0.000 0.257 100 G HA3 -0.234 3.726 3.960 0.001 0.000 0.257 100 G C -0.222 174.824 174.900 0.244 0.000 1.042 100 G CA 0.411 45.630 45.100 0.199 0.000 0.791 100 G HN 0.600 nan 8.290 nan 0.000 0.502 101 D N -0.049 120.433 120.400 0.137 0.000 2.454 101 D HA 0.407 5.048 4.640 0.001 0.000 0.225 101 D C 1.406 177.663 176.300 -0.070 0.000 1.081 101 D CA -0.777 53.251 54.000 0.047 0.000 0.864 101 D CB 0.986 41.804 40.800 0.030 0.000 1.040 101 D HN 0.061 nan 8.370 nan 0.000 0.517 102 L N 4.396 125.502 121.223 -0.195 0.000 2.056 102 L HA -0.048 4.293 4.340 0.001 0.000 0.207 102 L C 1.360 178.080 176.870 -0.249 0.000 1.078 102 L CA 1.785 56.350 54.840 -0.457 0.000 0.749 102 L CB -0.284 41.405 42.059 -0.617 0.000 0.901 102 L HN 0.319 nan 8.230 nan 0.000 0.433 103 D N -0.420 119.896 120.400 -0.141 0.000 2.092 103 D HA -0.179 4.461 4.640 0.001 0.000 0.193 103 D C 2.192 178.457 176.300 -0.058 0.000 0.994 103 D CA 1.626 55.574 54.000 -0.087 0.000 0.828 103 D CB -0.026 40.743 40.800 -0.052 0.000 0.963 103 D HN 0.220 nan 8.370 nan 0.000 0.450 104 K N 0.448 120.823 120.400 -0.041 0.000 2.063 104 K HA -0.128 4.193 4.320 0.001 0.000 0.208 104 K C 2.197 178.793 176.600 -0.008 0.000 1.048 104 K CA 0.380 56.658 56.287 -0.015 0.000 0.928 104 K CB -0.962 31.537 32.500 -0.002 0.000 0.713 104 K HN 0.157 nan 8.250 nan 0.000 0.442 105 L N 1.319 122.519 121.223 -0.039 0.000 1.989 105 L HA -0.139 4.202 4.340 0.001 0.000 0.211 105 L C 2.630 179.509 176.870 0.016 0.000 1.071 105 L CA 2.064 56.893 54.840 -0.018 0.000 0.749 105 L CB -0.517 41.472 42.059 -0.115 0.000 0.890 105 L HN 0.243 nan 8.230 nan 0.000 0.431 106 R N -0.542 119.920 120.500 -0.063 0.000 2.117 106 R HA -0.210 4.131 4.340 0.001 0.000 0.243 106 R C 2.042 178.384 176.300 0.069 0.000 1.143 106 R CA 1.587 57.664 56.100 -0.037 0.000 0.968 106 R CB -0.445 29.796 30.300 -0.098 0.000 0.863 106 R HN 0.502 nan 8.270 nan 0.000 0.444 107 A N 0.714 123.561 122.820 0.046 0.000 1.898 107 A HA -0.035 4.286 4.320 0.001 0.000 0.216 107 A C 2.349 179.990 177.584 0.095 0.000 1.181 107 A CA 1.575 53.649 52.037 0.061 0.000 0.620 107 A CB -0.662 18.355 19.000 0.028 0.000 0.819 107 A HN 0.552 nan 8.150 nan 0.000 0.442 108 A N -1.808 121.073 122.820 0.102 0.000 2.014 108 A HA 0.098 4.419 4.320 0.001 0.000 0.218 108 A C 1.944 179.638 177.584 0.183 0.000 1.163 108 A CA 1.175 53.275 52.037 0.106 0.000 0.652 108 A CB -0.619 18.427 19.000 0.076 0.000 0.808 108 A HN 0.588 nan 8.150 nan 0.000 0.449 109 F N 1.022 121.029 119.950 0.095 0.000 2.171 109 F HA -0.013 4.515 4.527 0.001 0.000 0.300 109 F C 2.223 178.167 175.800 0.240 0.000 1.090 109 F CA 1.569 59.678 58.000 0.183 0.000 1.293 109 F CB -0.338 38.688 39.000 0.043 0.000 1.013 109 F HN 0.223 nan 8.300 nan 0.000 0.486 110 G N -0.720 108.270 108.800 0.317 0.000 2.430 110 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 110 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 110 G C 1.230 176.185 174.900 0.092 0.000 1.146 110 G CA 0.786 46.008 45.100 0.203 0.000 0.793 110 G HN 0.280 nan 8.290 nan 0.000 0.537 111 D N 0.613 121.056 120.400 0.072 0.000 2.117 111 D HA -0.095 4.546 4.640 0.001 0.000 0.197 111 D C 2.748 179.041 176.300 -0.011 0.000 0.987 111 D CA 0.629 54.641 54.000 0.020 0.000 0.829 111 D CB -0.504 40.301 40.800 0.008 0.000 0.961 111 D HN 0.183 nan 8.370 nan 0.000 0.460 112 V N 1.108 121.017 119.914 -0.008 0.000 2.255 112 V HA -0.189 3.932 4.120 0.001 0.000 0.247 112 V C 2.593 178.567 176.094 -0.200 0.000 1.051 112 V CA 2.174 64.423 62.300 -0.086 0.000 1.018 112 V CB -1.159 30.611 31.823 -0.087 0.000 0.641 112 V HN 0.272 nan 8.190 nan 0.000 0.445 113 G N -0.453 108.226 108.800 -0.201 0.000 2.469 113 G HA2 -0.279 3.682 3.960 0.001 0.000 0.219 113 G HA3 -0.279 3.682 3.960 0.001 0.000 0.219 113 G C 1.748 176.577 174.900 -0.118 0.000 1.150 113 G CA 1.271 46.266 45.100 -0.175 0.000 0.763 113 G HN 0.643 nan 8.290 nan 0.000 0.561 114 A N 1.073 123.855 122.820 -0.063 0.000 1.898 114 A HA 0.011 4.331 4.320 0.001 0.000 0.216 114 A C 2.751 180.273 177.584 -0.102 0.000 1.181 114 A CA 2.504 54.506 52.037 -0.059 0.000 0.620 114 A CB -0.706 18.277 19.000 -0.027 0.000 0.819 114 A HN 0.796 nan 8.150 nan 0.000 0.442 115 S N -0.715 114.925 115.700 -0.100 0.000 2.402 115 S HA -0.175 4.296 4.470 0.001 0.000 0.229 115 S C 1.907 176.370 174.600 -0.227 0.000 1.021 115 S CA 1.268 59.402 58.200 -0.111 0.000 0.974 115 S CB -1.304 61.879 63.200 -0.029 0.000 0.800 115 S HN 0.587 nan 8.310 nan 0.000 0.484 116 C N 2.002 121.115 119.300 -0.310 0.000 2.413 116 C HA -0.004 4.457 4.460 0.001 0.000 0.278 116 C C 2.791 177.375 174.990 -0.677 0.000 1.224 116 C CA 1.261 59.940 59.018 -0.565 0.000 1.732 116 C CB -1.208 26.228 27.740 -0.508 0.000 2.050 116 C HN 0.762 nan 8.230 nan 0.000 0.463 117 K N 1.244 121.432 120.400 -0.354 0.000 2.063 117 K HA -0.166 4.155 4.320 0.001 0.000 0.208 117 K C 2.096 178.602 176.600 -0.158 0.000 1.048 117 K CA 1.765 57.941 56.287 -0.185 0.000 0.928 117 K CB -0.365 32.096 32.500 -0.066 0.000 0.713 117 K HN 0.415 nan 8.250 nan 0.000 0.442 118 A N 0.515 123.242 122.820 -0.157 0.000 1.933 118 A HA -0.201 4.119 4.320 0.001 0.000 0.218 118 A C 2.448 179.965 177.584 -0.111 0.000 1.175 118 A CA 1.694 53.662 52.037 -0.115 0.000 0.628 118 A CB -1.196 17.740 19.000 -0.106 0.000 0.814 118 A HN 0.651 nan 8.150 nan 0.000 0.444 119 C N -0.847 118.352 119.300 -0.168 0.000 2.466 119 C HA -0.060 4.401 4.460 0.001 0.000 0.278 119 C C 2.538 177.560 174.990 0.053 0.000 1.288 119 C CA 1.255 60.231 59.018 -0.069 0.000 1.722 119 C CB -1.557 26.035 27.740 -0.246 0.000 2.017 119 C HN 0.752 nan 8.230 nan 0.000 0.488 120 H N -0.191 118.868 119.070 -0.018 0.000 2.389 120 H HA -0.115 4.441 4.556 0.001 0.000 0.299 120 H C 1.820 177.136 175.328 -0.020 0.000 1.081 120 H CA 1.545 57.595 56.048 0.003 0.000 1.345 120 H CB -0.031 29.723 29.762 -0.012 0.000 1.393 120 H HN 0.464 nan 8.280 nan 0.000 0.520 121 D N 0.507 120.949 120.400 0.069 0.000 2.117 121 D HA -0.115 4.526 4.640 0.001 0.000 0.197 121 D C 2.220 178.470 176.300 -0.083 0.000 0.987 121 D CA 1.302 55.298 54.000 -0.007 0.000 0.829 121 D CB -0.226 40.553 40.800 -0.035 0.000 0.961 121 D HN 0.424 nan 8.370 nan 0.000 0.460 122 A N -0.997 121.717 122.820 -0.178 0.000 1.975 122 A HA -0.041 4.280 4.320 0.001 0.000 0.215 122 A C 0.847 178.061 177.584 -0.617 0.000 1.170 122 A CA 0.774 52.527 52.037 -0.473 0.000 0.656 122 A CB -0.124 18.433 19.000 -0.737 0.000 0.821 122 A HN 0.257 nan 8.150 nan 0.000 0.449 123 Y N -1.532 118.801 120.300 0.055 0.000 2.767 123 Y HA 0.381 4.932 4.550 0.001 0.000 0.254 123 Y C 0.453 176.402 175.900 0.080 0.000 1.133 123 Y CA -0.624 57.513 58.100 0.061 0.000 1.225 123 Y CB 0.378 38.908 38.460 0.116 0.000 1.312 123 Y HN 0.191 nan 8.280 nan 0.000 0.560 124 R N 1.263 121.874 120.500 0.184 0.000 2.637 124 R HA 0.471 4.812 4.340 0.001 0.000 0.291 124 R C -0.626 175.717 176.300 0.072 0.000 0.963 124 R CA -0.679 55.502 56.100 0.134 0.000 0.901 124 R CB 1.168 31.516 30.300 0.081 0.000 1.160 124 R HN -0.030 nan 8.270 nan 0.000 0.457 125 K N 1.979 122.417 120.400 0.063 0.000 2.202 125 K HA 0.191 4.512 4.320 0.001 0.000 0.264 125 K C 0.394 177.004 176.600 0.016 0.000 1.010 125 K CA -0.181 56.131 56.287 0.042 0.000 0.940 125 K CB 0.855 33.385 32.500 0.050 0.000 0.983 125 K HN 0.616 nan 8.250 nan 0.000 0.475 126 K N 0.000 120.407 120.400 0.012 0.000 2.780 126 K HA 0.000 4.321 4.320 0.001 0.000 0.191 126 K CA 0.000 56.289 56.287 0.003 0.000 0.838 126 K CB 0.000 32.503 32.500 0.005 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543