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 2q9l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLSELQSHI KEFDYAPEQS EHYFFKLIEE VGELSESIRK GKSGQPTLDE DATA SEQUENCE LKGSVAEELY DVLYYVCALA NIHGVNLEKT HELKEVLNKV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 2.046 122.409 120.400 -0.062 0.000 2.382 2 K HA 0.211 4.532 4.320 0.000 0.000 0.275 2 K C 1.000 177.549 176.600 -0.085 0.000 1.009 2 K CA -0.385 55.858 56.287 -0.074 0.000 0.970 2 K CB 0.904 33.354 32.500 -0.083 0.000 0.934 2 K HN 0.695 nan 8.250 nan 0.000 0.479 3 L N 3.194 124.368 121.223 -0.081 0.000 2.131 3 L HA -0.191 4.149 4.340 0.000 0.000 0.210 3 L C 1.896 178.712 176.870 -0.089 0.000 1.092 3 L CA 1.935 56.728 54.840 -0.078 0.000 0.759 3 L CB -0.529 41.477 42.059 -0.087 0.000 0.903 3 L HN 0.774 nan 8.230 nan 0.000 0.435 4 S N -1.773 113.871 115.700 -0.094 0.000 2.428 4 S HA -0.127 4.344 4.470 0.000 0.000 0.230 4 S C 1.799 176.316 174.600 -0.138 0.000 1.014 4 S CA 0.904 59.044 58.200 -0.100 0.000 0.957 4 S CB -0.526 62.624 63.200 -0.083 0.000 0.784 4 S HN 0.594 nan 8.310 nan 0.000 0.499 5 E N 0.735 120.829 120.200 -0.176 0.000 2.106 5 E HA -0.020 4.331 4.350 0.000 0.000 0.192 5 E C 1.939 178.328 176.600 -0.351 0.000 0.984 5 E CA 0.826 57.035 56.400 -0.318 0.000 0.806 5 E CB -0.226 29.264 29.700 -0.349 0.000 0.750 5 E HN 0.363 nan 8.360 nan 0.000 0.458 6 L N 1.310 122.427 121.223 -0.177 0.000 2.017 6 L HA -0.227 4.113 4.340 0.000 0.000 0.208 6 L C 2.276 179.107 176.870 -0.065 0.000 1.073 6 L CA 1.850 56.651 54.840 -0.065 0.000 0.745 6 L CB -0.452 41.599 42.059 -0.013 0.000 0.894 6 L HN 0.089 nan 8.230 nan 0.000 0.432 7 Q N -1.021 118.718 119.800 -0.101 0.000 2.096 7 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 7 Q C 2.319 178.251 176.000 -0.112 0.000 0.982 7 Q CA 2.246 57.981 55.803 -0.115 0.000 0.850 7 Q CB -0.106 28.568 28.738 -0.105 0.000 0.901 7 Q HN 0.748 nan 8.270 nan 0.000 0.422 8 S N -1.479 114.153 115.700 -0.113 0.000 2.414 8 S HA -0.125 4.345 4.470 0.000 0.000 0.227 8 S C 1.497 176.088 174.600 -0.015 0.000 1.022 8 S CA 0.752 58.890 58.200 -0.102 0.000 0.958 8 S CB -0.417 62.715 63.200 -0.114 0.000 0.797 8 S HN 0.502 nan 8.310 nan 0.000 0.493 9 H N 0.591 119.608 119.070 -0.088 0.000 2.357 9 H HA 0.102 4.657 4.556 -0.001 0.000 0.301 9 H C 1.932 177.249 175.328 -0.019 0.000 1.082 9 H CA 1.519 57.532 56.048 -0.058 0.000 1.342 9 H CB -0.099 29.680 29.762 0.029 0.000 1.389 9 H HN 0.394 nan 8.280 nan 0.000 0.511 10 I N 0.797 121.424 120.570 0.094 0.000 2.394 10 I HA -0.230 3.940 4.170 0.000 0.000 0.251 10 I C 2.517 178.632 176.117 -0.003 0.000 1.136 10 I CA 1.064 62.367 61.300 0.005 0.000 1.425 10 I CB -0.083 37.757 38.000 -0.268 0.000 1.079 10 I HN 0.154 nan 8.210 nan 0.000 0.425 11 K N 1.037 121.396 120.400 -0.067 0.000 2.148 11 K HA -0.175 4.145 4.320 0.000 0.000 0.204 11 K C 1.896 178.437 176.600 -0.097 0.000 1.050 11 K CA 1.198 57.421 56.287 -0.108 0.000 0.942 11 K CB 0.059 32.400 32.500 -0.266 0.000 0.724 11 K HN 0.317 nan 8.250 nan 0.000 0.446 12 E N -0.923 119.171 120.200 -0.177 0.000 2.204 12 E HA -0.154 4.196 4.350 0.000 0.000 0.195 12 E C 0.859 177.258 176.600 -0.335 0.000 0.990 12 E CA 0.990 57.166 56.400 -0.374 0.000 0.821 12 E CB 0.129 29.410 29.700 -0.698 0.000 0.750 12 E HN 0.259 nan 8.360 nan 0.000 0.477 13 F N -0.858 119.144 119.950 0.086 0.000 2.746 13 F HA 0.210 4.737 4.527 -0.000 0.000 0.313 13 F C 0.136 176.034 175.800 0.163 0.000 1.095 13 F CA -0.233 57.833 58.000 0.110 0.000 1.224 13 F CB 1.065 40.126 39.000 0.102 0.000 1.060 13 F HN -0.233 nan 8.300 nan 0.000 0.584 14 D N -0.357 120.253 120.400 0.351 0.000 2.584 14 D HA 0.101 4.741 4.640 0.000 0.000 0.238 14 D C -1.842 174.699 176.300 0.401 0.000 1.302 14 D CA -0.008 54.220 54.000 0.381 0.000 0.884 14 D CB 0.046 41.126 40.800 0.467 0.000 1.456 14 D HN 0.007 nan 8.370 nan 0.000 0.528 15 Y N 1.810 122.222 120.300 0.187 0.000 2.445 15 Y HA 0.626 5.177 4.550 0.002 0.000 0.332 15 Y C -1.424 174.561 175.900 0.142 0.000 1.037 15 Y CA -0.895 57.271 58.100 0.111 0.000 1.296 15 Y CB 1.282 39.754 38.460 0.021 0.000 1.099 15 Y HN 0.301 nan 8.280 nan 0.000 0.496 16 A N 8.360 131.136 122.820 -0.073 0.000 2.842 16 A HA 0.457 4.777 4.320 0.000 0.000 0.339 16 A C -2.305 175.173 177.584 -0.176 0.000 1.177 16 A CA -1.356 50.617 52.037 -0.106 0.000 0.797 16 A CB 0.420 19.444 19.000 0.040 0.000 1.094 16 A HN 0.526 nan 8.150 nan 0.000 0.474 17 P HA -0.130 nan 4.420 nan 0.000 0.226 17 P C 0.587 177.787 177.300 -0.166 0.000 1.153 17 P CA 1.045 63.915 63.100 -0.384 0.000 0.777 17 P CB 0.323 31.744 31.700 -0.466 0.000 0.794 18 E N -0.225 119.907 120.200 -0.114 0.000 2.502 18 E HA -0.025 4.325 4.350 0.000 0.000 0.194 18 E C 0.611 177.206 176.600 -0.008 0.000 1.062 18 E CA 0.272 56.640 56.400 -0.053 0.000 0.867 18 E CB -0.120 29.554 29.700 -0.044 0.000 0.888 18 E HN 0.501 nan 8.360 nan 0.000 0.510 19 Q N 0.184 120.007 119.800 0.038 0.000 2.462 19 Q HA 0.111 4.451 4.340 0.000 0.000 0.395 19 Q C 0.930 177.068 176.000 0.231 0.000 0.911 19 Q CA -0.151 55.709 55.803 0.095 0.000 1.112 19 Q CB 1.023 29.776 28.738 0.025 0.000 1.350 19 Q HN 0.126 nan 8.270 nan 0.000 0.407 20 S N -0.275 115.510 115.700 0.142 0.000 2.399 20 S HA -0.179 4.291 4.470 0.000 0.000 0.231 20 S C 1.548 176.251 174.600 0.172 0.000 1.022 20 S CA 0.884 59.185 58.200 0.169 0.000 0.983 20 S CB 0.116 63.316 63.200 0.000 0.000 0.803 20 S HN 0.326 nan 8.310 nan 0.000 0.480 21 E N 1.195 121.415 120.200 0.032 0.000 2.072 21 E HA -0.120 4.230 4.350 0.000 0.000 0.190 21 E C 1.861 178.341 176.600 -0.200 0.000 0.982 21 E CA 1.356 57.629 56.400 -0.213 0.000 0.803 21 E CB -0.738 28.761 29.700 -0.334 0.000 0.755 21 E HN 0.887 nan 8.360 nan 0.000 0.453 22 H N 0.190 119.238 119.070 -0.035 0.000 2.267 22 H HA -0.234 4.322 4.556 -0.000 0.000 0.291 22 H C 1.857 177.154 175.328 -0.051 0.000 1.094 22 H CA 2.460 58.501 56.048 -0.012 0.000 1.227 22 H CB -0.574 29.075 29.762 -0.189 0.000 1.351 22 H HN 0.188 nan 8.280 nan 0.000 0.483 23 Y N -1.390 118.941 120.300 0.051 0.000 2.242 23 Y HA -0.151 4.399 4.550 0.001 0.000 0.291 23 Y C 2.501 178.392 175.900 -0.014 0.000 1.137 23 Y CA 1.124 59.254 58.100 0.049 0.000 1.181 23 Y CB -0.517 38.124 38.460 0.302 0.000 0.989 23 Y HN 0.300 nan 8.280 nan 0.000 0.527 24 F N -0.454 119.509 119.950 0.021 0.000 2.113 24 F HA -0.184 4.342 4.527 -0.000 0.000 0.297 24 F C 1.825 177.579 175.800 -0.076 0.000 1.103 24 F CA 0.984 58.952 58.000 -0.053 0.000 1.248 24 F CB -0.676 38.250 39.000 -0.123 0.000 0.999 24 F HN -0.074 nan 8.300 nan 0.000 0.475 25 F N 1.166 121.056 119.950 -0.101 0.000 2.091 25 F HA -0.244 4.283 4.527 0.000 0.000 0.299 25 F C 2.371 177.931 175.800 -0.399 0.000 1.103 25 F CA 1.415 59.268 58.000 -0.244 0.000 1.228 25 F CB -1.261 37.651 39.000 -0.147 0.000 0.984 25 F HN -0.098 nan 8.300 nan 0.000 0.477 26 K N 0.122 120.308 120.400 -0.356 0.000 2.057 26 K HA -0.152 4.168 4.320 0.000 0.000 0.207 26 K C 2.190 178.414 176.600 -0.627 0.000 1.049 26 K CA 0.863 56.733 56.287 -0.696 0.000 0.931 26 K CB -1.268 30.386 32.500 -1.411 0.000 0.714 26 K HN 0.254 nan 8.250 nan 0.000 0.440 27 L N 1.544 122.487 121.223 -0.466 0.000 1.990 27 L HA -0.209 4.132 4.340 0.000 0.000 0.213 27 L C 2.027 178.762 176.870 -0.225 0.000 1.072 27 L CA 1.644 56.359 54.840 -0.207 0.000 0.755 27 L CB -0.482 41.516 42.059 -0.101 0.000 0.889 27 L HN 0.042 nan 8.230 nan 0.000 0.432 28 I N -0.302 120.063 120.570 -0.343 0.000 2.226 28 I HA -0.260 3.910 4.170 0.000 0.000 0.245 28 I C 2.514 178.530 176.117 -0.168 0.000 1.100 28 I CA 1.352 62.487 61.300 -0.275 0.000 1.374 28 I CB -1.475 36.314 38.000 -0.351 0.000 1.057 28 I HN 0.442 nan 8.210 nan 0.000 0.413 29 E N 0.639 120.732 120.200 -0.177 0.000 2.070 29 E HA -0.234 4.117 4.350 0.000 0.000 0.197 29 E C 2.072 178.618 176.600 -0.090 0.000 1.004 29 E CA 1.352 57.672 56.400 -0.133 0.000 0.805 29 E CB -0.001 29.605 29.700 -0.158 0.000 0.744 29 E HN 0.457 nan 8.360 nan 0.000 0.451 30 E N 0.294 120.442 120.200 -0.086 0.000 2.072 30 E HA -0.123 4.227 4.350 0.000 0.000 0.191 30 E C 2.355 178.954 176.600 -0.002 0.000 0.985 30 E CA 0.616 57.011 56.400 -0.009 0.000 0.801 30 E CB -0.321 29.422 29.700 0.071 0.000 0.750 30 E HN 0.141 nan 8.360 nan 0.000 0.452 31 V N 1.292 121.192 119.914 -0.024 0.000 2.332 31 V HA -0.216 3.904 4.120 0.000 0.000 0.248 31 V C 2.415 178.498 176.094 -0.020 0.000 1.055 31 V CA 2.046 64.335 62.300 -0.018 0.000 1.038 31 V CB -1.157 30.646 31.823 -0.035 0.000 0.651 31 V HN 0.339 nan 8.190 nan 0.000 0.450 32 G N -0.645 108.133 108.800 -0.035 0.000 2.446 32 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 32 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 32 G C 1.477 176.367 174.900 -0.017 0.000 1.168 32 G CA 0.888 45.971 45.100 -0.029 0.000 0.771 32 G HN 0.570 nan 8.290 nan 0.000 0.551 33 E N -0.368 119.823 120.200 -0.014 0.000 2.150 33 E HA -0.068 4.282 4.350 0.000 0.000 0.193 33 E C 2.373 178.978 176.600 0.009 0.000 0.985 33 E CA 0.559 56.958 56.400 -0.002 0.000 0.814 33 E CB -0.132 29.570 29.700 0.003 0.000 0.752 33 E HN 0.357 nan 8.360 nan 0.000 0.466 34 L N 0.761 121.992 121.223 0.013 0.000 2.017 34 L HA -0.177 4.163 4.340 0.000 0.000 0.208 34 L C 2.360 179.238 176.870 0.013 0.000 1.073 34 L CA 1.857 56.709 54.840 0.020 0.000 0.745 34 L CB -0.750 41.324 42.059 0.025 0.000 0.894 34 L HN -0.034 nan 8.230 nan 0.000 0.432 35 S N -0.847 114.857 115.700 0.007 0.000 2.374 35 S HA -0.308 4.163 4.470 0.000 0.000 0.227 35 S C 2.093 176.695 174.600 0.004 0.000 1.037 35 S CA 1.796 59.999 58.200 0.004 0.000 1.024 35 S CB -0.475 62.724 63.200 -0.001 0.000 0.861 35 S HN 0.673 nan 8.310 nan 0.000 0.456 36 E N 0.208 120.410 120.200 0.002 0.000 2.077 36 E HA -0.137 4.213 4.350 0.000 0.000 0.193 36 E C 2.202 178.806 176.600 0.006 0.000 0.989 36 E CA 1.507 57.908 56.400 0.002 0.000 0.800 36 E CB -0.268 29.431 29.700 -0.001 0.000 0.746 36 E HN 0.757 nan 8.360 nan 0.000 0.452 37 S N 0.446 116.152 115.700 0.010 0.000 2.382 37 S HA -0.143 4.328 4.470 0.000 0.000 0.228 37 S C 2.077 176.685 174.600 0.013 0.000 1.027 37 S CA 1.024 59.232 58.200 0.013 0.000 0.991 37 S CB -0.546 62.666 63.200 0.019 0.000 0.823 37 S HN 0.300 nan 8.310 nan 0.000 0.469 38 I N 1.806 122.384 120.570 0.013 0.000 2.252 38 I HA -0.122 4.049 4.170 0.000 0.000 0.245 38 I C 3.033 179.156 176.117 0.009 0.000 1.102 38 I CA 1.441 62.748 61.300 0.012 0.000 1.385 38 I CB -0.359 37.649 38.000 0.013 0.000 1.064 38 I HN 0.315 nan 8.210 nan 0.000 0.414 39 R N 1.783 122.288 120.500 0.007 0.000 2.091 39 R HA -0.192 4.148 4.340 0.000 0.000 0.238 39 R C 1.961 178.264 176.300 0.005 0.000 1.136 39 R CA 1.645 57.749 56.100 0.005 0.000 0.959 39 R CB -0.047 30.255 30.300 0.003 0.000 0.856 39 R HN 0.250 nan 8.270 nan 0.000 0.437 40 K N -0.935 119.468 120.400 0.005 0.000 2.459 40 K HA 0.085 4.405 4.320 0.000 0.000 0.193 40 K C 0.627 177.230 176.600 0.006 0.000 1.030 40 K CA 0.566 56.856 56.287 0.005 0.000 1.026 40 K CB 0.460 32.962 32.500 0.004 0.000 0.809 40 K HN 0.509 nan 8.250 nan 0.000 0.504 41 G N 2.316 111.121 108.800 0.007 0.000 2.198 41 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 41 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 41 G C -0.301 174.605 174.900 0.009 0.000 1.042 41 G CA 0.017 45.121 45.100 0.008 0.000 0.791 41 G HN 0.290 nan 8.290 nan 0.000 0.502 42 K N 1.219 121.625 120.400 0.010 0.000 2.751 42 K HA 0.390 4.710 4.320 0.000 0.000 0.252 42 K C 0.684 177.292 176.600 0.014 0.000 1.277 42 K CA -0.044 56.250 56.287 0.011 0.000 1.226 42 K CB 0.310 32.817 32.500 0.011 0.000 1.658 42 K HN 0.283 nan 8.250 nan 0.000 0.303 43 S N 0.147 115.855 115.700 0.013 0.000 2.719 43 S HA 0.744 5.214 4.470 0.000 0.000 0.285 43 S C 0.527 175.135 174.600 0.013 0.000 1.137 43 S CA -0.083 58.126 58.200 0.015 0.000 1.012 43 S CB 1.371 64.579 63.200 0.013 0.000 1.134 43 S HN 0.764 nan 8.310 nan 0.000 0.544 44 G N 0.662 109.471 108.800 0.014 0.000 2.660 44 G HA2 -0.061 3.899 3.960 0.000 0.000 0.247 44 G HA3 -0.061 3.899 3.960 0.000 0.000 0.247 44 G C -1.044 173.865 174.900 0.014 0.000 1.328 44 G CA -0.431 44.677 45.100 0.013 0.000 0.884 44 G HN 0.690 nan 8.290 nan 0.000 0.531 45 Q N 1.213 121.020 119.800 0.011 0.000 2.425 45 Q HA 0.607 4.948 4.340 0.000 0.000 0.254 45 Q C -1.693 174.310 176.000 0.005 0.000 1.032 45 Q CA -1.593 54.215 55.803 0.009 0.000 0.798 45 Q CB 1.106 29.849 28.738 0.008 0.000 1.210 45 Q HN 0.690 nan 8.270 nan 0.000 0.491 46 P HA 0.184 nan 4.420 nan 0.000 0.275 46 P C -0.435 176.861 177.300 -0.006 0.000 1.228 46 P CA -0.307 62.792 63.100 -0.000 0.000 0.786 46 P CB 0.866 32.566 31.700 0.000 0.000 0.927 47 T N -0.196 114.354 114.554 -0.006 0.000 2.652 47 T HA 0.008 4.358 4.350 0.000 0.000 0.319 47 T C 1.316 176.008 174.700 -0.013 0.000 1.029 47 T CA -0.627 61.468 62.100 -0.010 0.000 0.990 47 T CB 0.100 68.963 68.868 -0.008 0.000 1.098 47 T HN 0.223 nan 8.240 nan 0.000 0.520 48 L N 1.202 122.416 121.223 -0.016 0.000 2.046 48 L HA -0.045 4.296 4.340 0.000 0.000 0.208 48 L C 2.104 178.964 176.870 -0.016 0.000 1.077 48 L CA 2.160 56.988 54.840 -0.020 0.000 0.747 48 L CB -1.007 41.039 42.059 -0.021 0.000 0.896 48 L HN 0.881 nan 8.230 nan 0.000 0.432 49 D N -1.798 118.595 120.400 -0.012 0.000 2.355 49 D HA -0.142 4.498 4.640 0.000 0.000 0.218 49 D C 1.472 177.768 176.300 -0.007 0.000 1.004 49 D CA 0.611 54.606 54.000 -0.009 0.000 0.880 49 D CB -0.273 40.522 40.800 -0.008 0.000 0.911 49 D HN 0.521 nan 8.370 nan 0.000 0.528 50 E N -0.441 119.756 120.200 -0.006 0.000 2.474 50 E HA 0.061 4.411 4.350 0.000 0.000 0.194 50 E C 1.649 178.248 176.600 -0.002 0.000 1.041 50 E CA -0.314 56.084 56.400 -0.003 0.000 0.874 50 E CB 0.224 29.923 29.700 -0.002 0.000 0.914 50 E HN 0.064 nan 8.360 nan 0.000 0.498 51 L N 1.871 123.090 121.223 -0.006 0.000 2.017 51 L HA -0.101 4.239 4.340 0.000 0.000 0.208 51 L C 1.024 177.896 176.870 0.003 0.000 1.073 51 L CA 1.618 56.456 54.840 -0.004 0.000 0.745 51 L CB -0.238 41.812 42.059 -0.016 0.000 0.894 51 L HN -0.160 nan 8.230 nan 0.000 0.432 52 K N -0.177 120.223 120.400 0.001 0.000 2.430 52 K HA 0.213 4.533 4.320 0.000 0.000 0.280 52 K C 0.885 177.490 176.600 0.008 0.000 1.063 52 K CA 0.809 57.099 56.287 0.005 0.000 1.071 52 K CB -0.362 32.138 32.500 0.000 0.000 0.899 52 K HN 0.522 nan 8.250 nan 0.000 0.473 53 G N 2.584 111.393 108.800 0.014 0.000 2.176 53 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 53 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 53 G C -0.017 174.893 174.900 0.017 0.000 0.979 53 G CA 0.376 45.485 45.100 0.014 0.000 0.641 53 G HN 0.830 nan 8.290 nan 0.000 0.530 54 S N -0.615 115.097 115.700 0.020 0.000 2.617 54 S HA 0.603 5.073 4.470 0.000 0.000 0.269 54 S C 1.562 176.181 174.600 0.031 0.000 1.292 54 S CA -0.021 58.192 58.200 0.022 0.000 1.010 54 S CB 2.135 65.346 63.200 0.019 0.000 0.944 54 S HN 0.749 nan 8.310 nan 0.000 0.536 55 V N 2.053 121.984 119.914 0.029 0.000 2.392 55 V HA -0.225 3.895 4.120 0.000 0.000 0.249 55 V C 2.919 179.043 176.094 0.050 0.000 1.059 55 V CA 2.410 64.732 62.300 0.036 0.000 1.051 55 V CB -1.810 30.031 31.823 0.029 0.000 0.658 55 V HN 1.028 nan 8.190 nan 0.000 0.455 56 A N -0.323 122.525 122.820 0.047 0.000 1.883 56 A HA -0.305 4.015 4.320 0.000 0.000 0.217 56 A C 2.300 179.940 177.584 0.094 0.000 1.186 56 A CA 2.155 54.229 52.037 0.061 0.000 0.624 56 A CB -0.569 18.455 19.000 0.040 0.000 0.822 56 A HN 0.639 nan 8.150 nan 0.000 0.444 57 E N -0.505 119.741 120.200 0.077 0.000 2.038 57 E HA -0.242 4.108 4.350 0.000 0.000 0.195 57 E C 1.841 178.529 176.600 0.147 0.000 1.000 57 E CA 1.478 57.941 56.400 0.105 0.000 0.803 57 E CB -0.102 29.636 29.700 0.063 0.000 0.750 57 E HN 0.527 nan 8.360 nan 0.000 0.448 58 E N 0.663 120.923 120.200 0.100 0.000 2.110 58 E HA -0.158 4.192 4.350 0.000 0.000 0.193 58 E C 2.306 178.966 176.600 0.099 0.000 0.988 58 E CA 0.613 57.068 56.400 0.091 0.000 0.804 58 E CB -0.334 29.401 29.700 0.058 0.000 0.745 58 E HN 0.408 nan 8.360 nan 0.000 0.458 59 L N -0.182 121.102 121.223 0.102 0.000 2.017 59 L HA -0.217 4.123 4.340 0.000 0.000 0.208 59 L C 2.568 179.510 176.870 0.120 0.000 1.073 59 L CA 1.506 56.404 54.840 0.097 0.000 0.745 59 L CB -0.524 41.589 42.059 0.090 0.000 0.894 59 L HN 0.128 nan 8.230 nan 0.000 0.432 60 Y N 1.095 121.433 120.300 0.062 0.000 2.181 60 Y HA -0.292 4.258 4.550 -0.001 0.000 0.288 60 Y C 2.303 178.272 175.900 0.114 0.000 1.146 60 Y CA 1.830 59.977 58.100 0.078 0.000 1.164 60 Y CB -0.186 38.312 38.460 0.063 0.000 0.982 60 Y HN 0.231 nan 8.280 nan 0.000 0.515 61 D N -0.576 119.901 120.400 0.128 0.000 2.144 61 D HA -0.168 4.472 4.640 0.000 0.000 0.199 61 D C 2.404 178.792 176.300 0.147 0.000 0.984 61 D CA 1.512 55.575 54.000 0.105 0.000 0.834 61 D CB -0.407 40.492 40.800 0.166 0.000 0.955 61 D HN 0.321 nan 8.370 nan 0.000 0.465 62 V N 1.198 121.178 119.914 0.109 0.000 2.295 62 V HA -0.222 3.898 4.120 0.000 0.000 0.246 62 V C 2.493 178.624 176.094 0.062 0.000 1.049 62 V CA 1.138 63.507 62.300 0.115 0.000 1.024 62 V CB -0.523 31.342 31.823 0.069 0.000 0.648 62 V HN 0.148 nan 8.190 nan 0.000 0.447 63 L N -0.252 120.943 121.223 -0.048 0.000 2.012 63 L HA -0.238 4.103 4.340 0.000 0.000 0.210 63 L C 2.310 179.069 176.870 -0.186 0.000 1.073 63 L CA 2.290 57.057 54.840 -0.122 0.000 0.748 63 L CB -0.997 40.962 42.059 -0.167 0.000 0.891 63 L HN 0.449 nan 8.230 nan 0.000 0.431 64 Y N -0.710 119.301 120.300 -0.482 0.000 2.069 64 Y HA -0.401 4.149 4.550 -0.000 0.000 0.278 64 Y C 2.299 177.982 175.900 -0.362 0.000 1.175 64 Y CA 2.530 60.340 58.100 -0.484 0.000 1.134 64 Y CB -0.599 37.507 38.460 -0.589 0.000 0.965 64 Y HN 0.325 nan 8.280 nan 0.000 0.498 65 Y N -1.608 118.801 120.300 0.181 0.000 2.373 65 Y HA -0.182 4.369 4.550 0.002 0.000 0.293 65 Y C 2.430 178.363 175.900 0.055 0.000 1.129 65 Y CA 1.041 59.239 58.100 0.165 0.000 1.226 65 Y CB -0.509 38.071 38.460 0.200 0.000 1.000 65 Y HN -0.021 nan 8.280 nan 0.000 0.549 66 V N -1.082 118.899 119.914 0.111 0.000 2.255 66 V HA -0.392 3.728 4.120 0.000 0.000 0.247 66 V C 2.325 178.414 176.094 -0.009 0.000 1.051 66 V CA 1.909 64.240 62.300 0.051 0.000 1.018 66 V CB -0.908 30.928 31.823 0.022 0.000 0.641 66 V HN 0.540 nan 8.190 nan 0.000 0.445 67 C N -0.022 119.220 119.300 -0.097 0.000 2.429 67 C HA -0.080 4.380 4.460 0.000 0.000 0.277 67 C C 3.080 177.966 174.990 -0.174 0.000 1.262 67 C CA 0.745 59.675 59.018 -0.147 0.000 1.733 67 C CB -1.382 26.227 27.740 -0.219 0.000 2.010 67 C HN 0.655 nan 8.230 nan 0.000 0.483 68 A N 0.079 122.752 122.820 -0.246 0.000 1.933 68 A HA -0.091 4.229 4.320 0.000 0.000 0.218 68 A C 2.109 179.558 177.584 -0.224 0.000 1.175 68 A CA 1.398 53.276 52.037 -0.265 0.000 0.628 68 A CB -0.577 18.299 19.000 -0.206 0.000 0.814 68 A HN 0.608 nan 8.150 nan 0.000 0.444 69 L N -0.810 120.398 121.223 -0.024 0.000 2.056 69 L HA -0.181 4.159 4.340 0.000 0.000 0.207 69 L C 3.114 180.062 176.870 0.129 0.000 1.078 69 L CA 0.961 55.865 54.840 0.107 0.000 0.749 69 L CB -0.502 41.687 42.059 0.216 0.000 0.901 69 L HN 0.442 nan 8.230 nan 0.000 0.433 70 A N 0.403 123.253 122.820 0.049 0.000 1.873 70 A HA -0.262 4.058 4.320 0.000 0.000 0.218 70 A C 2.056 179.657 177.584 0.028 0.000 1.193 70 A CA 2.155 54.216 52.037 0.040 0.000 0.629 70 A CB -0.694 18.303 19.000 -0.005 0.000 0.826 70 A HN 0.463 nan 8.150 nan 0.000 0.447 71 N N 0.317 119.005 118.700 -0.020 0.000 2.036 71 N HA -0.159 4.581 4.740 0.000 0.000 0.195 71 N C 1.594 177.178 175.510 0.123 0.000 1.037 71 N CA 1.729 54.780 53.050 0.002 0.000 0.855 71 N CB -0.547 37.928 38.487 -0.021 0.000 1.033 71 N HN 0.378 nan 8.380 nan 0.000 0.423 72 I N 1.096 121.684 120.570 0.030 0.000 2.264 72 I HA -0.226 3.945 4.170 0.000 0.000 0.248 72 I C 1.510 177.494 176.117 -0.221 0.000 1.111 72 I CA 1.443 62.667 61.300 -0.127 0.000 1.382 72 I CB -1.161 36.646 38.000 -0.321 0.000 1.060 72 I HN 0.303 nan 8.210 nan 0.000 0.418 73 H N 0.263 119.333 119.070 0.001 0.000 2.529 73 H HA 0.229 4.785 4.556 -0.000 0.000 0.277 73 H C 1.428 176.759 175.328 0.005 0.000 1.004 73 H CA 0.749 56.797 56.048 -0.000 0.000 1.167 73 H CB 0.262 30.019 29.762 -0.008 0.000 1.445 73 H HN 0.430 nan 8.280 nan 0.000 0.554 74 G N 1.416 110.259 108.800 0.071 0.000 2.176 74 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 74 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 74 G C 0.179 175.100 174.900 0.035 0.000 1.024 74 G CA 0.411 45.536 45.100 0.043 0.000 0.755 74 G HN 0.220 nan 8.290 nan 0.000 0.507 75 V N 1.038 120.979 119.914 0.046 0.000 2.432 75 V HA 0.399 4.519 4.120 0.000 0.000 0.275 75 V C 0.510 176.604 176.094 0.001 0.000 1.043 75 V CA -0.965 61.351 62.300 0.027 0.000 0.925 75 V CB 1.692 33.538 31.823 0.038 0.000 0.985 75 V HN 0.423 nan 8.190 nan 0.000 0.466 76 N N 4.571 123.268 118.700 -0.004 0.000 2.439 76 N HA 0.293 5.033 4.740 0.000 0.000 0.249 76 N C 0.615 176.123 175.510 -0.003 0.000 1.003 76 N CA -0.193 52.848 53.050 -0.014 0.000 0.942 76 N CB 1.446 39.924 38.487 -0.016 0.000 1.115 76 N HN 0.624 nan 8.380 nan 0.000 0.505 77 L N 2.611 123.829 121.223 -0.009 0.000 2.109 77 L HA -0.027 4.313 4.340 0.000 0.000 0.207 77 L C 2.154 179.042 176.870 0.030 0.000 1.086 77 L CA 0.887 55.731 54.840 0.007 0.000 0.760 77 L CB -0.097 41.956 42.059 -0.010 0.000 0.910 77 L HN 0.609 nan 8.230 nan 0.000 0.437 78 E N 0.476 120.679 120.200 0.006 0.000 2.110 78 E HA -0.285 4.065 4.350 0.000 0.000 0.193 78 E C 2.086 178.727 176.600 0.067 0.000 0.988 78 E CA 1.227 57.636 56.400 0.015 0.000 0.804 78 E CB 0.198 29.881 29.700 -0.028 0.000 0.745 78 E HN 0.159 nan 8.360 nan 0.000 0.458 79 K N -0.161 120.261 120.400 0.037 0.000 2.155 79 K HA -0.042 4.278 4.320 0.000 0.000 0.203 79 K C 1.866 178.489 176.600 0.038 0.000 1.052 79 K CA 1.797 58.104 56.287 0.034 0.000 0.948 79 K CB -0.379 32.127 32.500 0.011 0.000 0.728 79 K HN -0.006 nan 8.250 nan 0.000 0.448 80 T N 0.646 115.224 114.554 0.040 0.000 2.737 80 T HA -0.165 4.186 4.350 0.000 0.000 0.265 80 T C 1.519 176.243 174.700 0.040 0.000 1.038 80 T CA 1.424 63.542 62.100 0.031 0.000 1.144 80 T CB -0.579 68.305 68.868 0.026 0.000 0.866 80 T HN 0.444 nan 8.240 nan 0.000 0.434 81 H N 1.757 120.820 119.070 -0.011 0.000 2.357 81 H HA -0.137 4.420 4.556 0.001 0.000 0.296 81 H C 1.944 177.266 175.328 -0.008 0.000 1.108 81 H CA 2.033 58.076 56.048 -0.009 0.000 1.273 81 H CB -0.066 29.690 29.762 -0.010 0.000 1.367 81 H HN 0.520 nan 8.280 nan 0.000 0.498 82 E N 0.408 120.612 120.200 0.005 0.000 2.047 82 E HA -0.125 4.226 4.350 0.000 0.000 0.191 82 E C 2.774 179.318 176.600 -0.094 0.000 0.987 82 E CA 0.973 57.346 56.400 -0.044 0.000 0.799 82 E CB -0.015 29.714 29.700 0.048 0.000 0.752 82 E HN 0.454 nan 8.360 nan 0.000 0.449 83 L N 1.072 122.261 121.223 -0.057 0.000 2.079 83 L HA -0.197 4.144 4.340 0.000 0.000 0.210 83 L C 2.425 179.249 176.870 -0.076 0.000 1.081 83 L CA 0.917 55.726 54.840 -0.052 0.000 0.752 83 L CB -0.375 41.666 42.059 -0.029 0.000 0.896 83 L HN 0.029 nan 8.230 nan 0.000 0.433 84 K N 0.059 120.395 120.400 -0.108 0.000 2.097 84 K HA -0.135 4.186 4.320 0.000 0.000 0.206 84 K C 1.936 178.450 176.600 -0.145 0.000 1.049 84 K CA 0.991 57.208 56.287 -0.116 0.000 0.933 84 K CB -0.216 32.215 32.500 -0.116 0.000 0.717 84 K HN 0.370 nan 8.250 nan 0.000 0.442 85 E N 0.727 120.796 120.200 -0.219 0.000 2.118 85 E HA -0.130 4.221 4.350 0.000 0.000 0.195 85 E C 2.193 178.737 176.600 -0.093 0.000 0.992 85 E CA 0.852 57.148 56.400 -0.174 0.000 0.804 85 E CB -0.309 29.275 29.700 -0.193 0.000 0.741 85 E HN 0.046 nan 8.360 nan 0.000 0.458 86 V N 1.730 121.598 119.914 -0.078 0.000 2.270 86 V HA -0.215 3.905 4.120 0.000 0.000 0.245 86 V C 2.599 178.668 176.094 -0.041 0.000 1.043 86 V CA 1.250 63.521 62.300 -0.048 0.000 1.014 86 V CB -0.585 31.215 31.823 -0.038 0.000 0.645 86 V HN 0.176 nan 8.190 nan 0.000 0.447 87 L N 0.272 121.469 121.223 -0.044 0.000 2.043 87 L HA -0.248 4.093 4.340 0.000 0.000 0.212 87 L C 2.172 179.022 176.870 -0.033 0.000 1.075 87 L CA 2.073 56.892 54.840 -0.035 0.000 0.752 87 L CB -0.704 41.334 42.059 -0.036 0.000 0.891 87 L HN 0.480 nan 8.230 nan 0.000 0.432 88 N N -0.700 117.974 118.700 -0.043 0.000 2.494 88 N HA -0.114 4.626 4.740 0.000 0.000 0.182 88 N C 1.436 176.929 175.510 -0.028 0.000 1.076 88 N CA 0.390 53.418 53.050 -0.036 0.000 0.908 88 N CB 0.208 38.669 38.487 -0.044 0.000 0.967 88 N HN 0.357 nan 8.380 nan 0.000 0.449 89 K N 0.075 120.458 120.400 -0.029 0.000 2.308 89 K HA 0.133 4.454 4.320 0.000 0.000 0.197 89 K C 0.588 177.178 176.600 -0.017 0.000 1.049 89 K CA 0.113 56.387 56.287 -0.021 0.000 0.991 89 K CB 0.684 33.171 32.500 -0.021 0.000 0.836 89 K HN -0.104 nan 8.250 nan 0.000 0.500 90 V N 0.000 119.903 119.914 -0.018 0.000 2.409 90 V HA 0.000 4.120 4.120 0.000 0.000 0.244 90 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 90 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556