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 1j52_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 1 V N 2.206 122.117 119.914 -0.004 0.000 2.577 1 V HA 0.578 4.697 4.120 -0.001 0.000 0.303 1 V C -0.758 175.319 176.094 -0.028 0.000 1.042 1 V CA -0.614 61.694 62.300 0.014 0.000 0.872 1 V CB 1.929 33.767 31.823 0.026 0.000 0.998 1 V HN 0.758 nan 8.190 nan 0.000 0.423 2 L N 3.601 124.792 121.223 -0.053 0.000 2.399 2 L HA 0.565 4.905 4.340 -0.001 0.000 0.266 2 L C 0.860 177.679 176.870 -0.086 0.000 1.114 2 L CA 0.613 55.298 54.840 -0.259 0.000 0.804 2 L CB 1.785 43.299 42.059 -0.909 0.000 1.146 2 L HN 0.897 nan 8.230 nan 0.000 0.451 3 S N 0.253 115.889 115.700 -0.107 0.000 2.617 3 S HA 0.201 4.671 4.470 -0.001 0.000 0.269 3 S C 0.910 175.567 174.600 0.096 0.000 1.292 3 S CA -0.381 57.827 58.200 0.014 0.000 1.010 3 S CB 1.148 64.341 63.200 -0.013 0.000 0.944 3 S HN 0.630 nan 8.310 nan 0.000 0.536 4 E N 2.092 122.395 120.200 0.172 0.000 2.118 4 E HA -0.054 4.295 4.350 -0.001 0.000 0.195 4 E C 1.969 178.664 176.600 0.158 0.000 0.992 4 E CA 1.934 58.471 56.400 0.230 0.000 0.804 4 E CB -1.123 28.666 29.700 0.147 0.000 0.741 4 E HN 0.874 nan 8.360 nan 0.000 0.458 5 G N 0.087 108.931 108.800 0.074 0.000 2.422 5 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 5 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 5 G C 1.439 176.348 174.900 0.015 0.000 1.146 5 G CA 0.883 46.006 45.100 0.038 0.000 0.769 5 G HN 0.373 nan 8.290 nan 0.000 0.547 6 E N -0.514 119.656 120.200 -0.050 0.000 2.072 6 E HA -0.092 4.257 4.350 -0.001 0.000 0.190 6 E C 2.186 178.713 176.600 -0.123 0.000 0.982 6 E CA 0.595 56.906 56.400 -0.148 0.000 0.803 6 E CB -0.187 29.339 29.700 -0.290 0.000 0.755 6 E HN 0.706 nan 8.360 nan 0.000 0.453 7 W N 1.106 122.416 121.300 0.016 0.000 2.363 7 W HA -0.191 4.468 4.660 -0.000 0.000 0.296 7 W C 2.502 179.046 176.519 0.041 0.000 1.212 7 W CA 0.343 57.700 57.345 0.020 0.000 1.260 7 W CB 0.009 29.476 29.460 0.011 0.000 1.131 7 W HN 0.094 nan 8.180 nan 0.000 0.530 8 Q N 0.273 120.226 119.800 0.254 0.000 2.084 8 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 8 Q C 2.149 178.256 176.000 0.178 0.000 0.978 8 Q CA 1.551 57.464 55.803 0.184 0.000 0.844 8 Q CB -0.828 27.980 28.738 0.116 0.000 0.898 8 Q HN 0.365 nan 8.270 nan 0.000 0.426 9 L N -1.006 120.294 121.223 0.129 0.000 2.083 9 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 9 L C 2.145 179.138 176.870 0.206 0.000 1.083 9 L CA 0.724 55.645 54.840 0.135 0.000 0.752 9 L CB -0.462 41.630 42.059 0.056 0.000 0.899 9 L HN 0.092 nan 8.230 nan 0.000 0.433 10 V N 0.130 120.156 119.914 0.186 0.000 2.270 10 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 10 V C 2.313 178.571 176.094 0.273 0.000 1.043 10 V CA 1.607 64.040 62.300 0.223 0.000 1.014 10 V CB -0.332 31.601 31.823 0.183 0.000 0.645 10 V HN 0.347 nan 8.190 nan 0.000 0.447 11 L N -0.585 120.801 121.223 0.272 0.000 2.201 11 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 11 L C 2.500 179.508 176.870 0.230 0.000 1.105 11 L CA 1.533 56.524 54.840 0.252 0.000 0.775 11 L CB -0.752 41.426 42.059 0.199 0.000 0.913 11 L HN 0.474 nan 8.230 nan 0.000 0.440 12 H N -0.451 118.702 119.070 0.140 0.000 2.363 12 H HA -0.139 4.417 4.556 -0.001 0.000 0.301 12 H C 2.128 177.491 175.328 0.058 0.000 1.074 12 H CA 1.792 57.894 56.048 0.089 0.000 1.354 12 H CB 0.084 29.893 29.762 0.078 0.000 1.397 12 H HN 0.036 nan 8.280 nan 0.000 0.516 13 V N 0.299 120.255 119.914 0.069 0.000 2.591 13 V HA -0.137 3.982 4.120 -0.001 0.000 0.249 13 V C 2.047 178.030 176.094 -0.185 0.000 1.053 13 V CA 1.516 63.764 62.300 -0.088 0.000 1.068 13 V CB -0.569 31.322 31.823 0.115 0.000 0.689 13 V HN 0.702 nan 8.190 nan 0.000 0.462 14 W N 0.491 121.690 121.300 -0.167 0.000 2.374 14 W HA -0.169 4.491 4.660 -0.000 0.000 0.288 14 W C 2.249 178.638 176.519 -0.217 0.000 1.218 14 W CA 1.542 58.777 57.345 -0.182 0.000 1.245 14 W CB -0.209 29.203 29.460 -0.081 0.000 1.126 14 W HN 0.426 nan 8.180 nan 0.000 0.545 15 A N 0.745 123.490 122.820 -0.125 0.000 1.972 15 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 15 A C 1.952 179.350 177.584 -0.309 0.000 1.169 15 A CA 1.559 53.487 52.037 -0.181 0.000 0.635 15 A CB -0.535 18.387 19.000 -0.129 0.000 0.810 15 A HN 0.068 nan 8.150 nan 0.000 0.446 16 K N -0.300 119.849 120.400 -0.418 0.000 2.103 16 K HA 0.023 4.343 4.320 -0.001 0.000 0.204 16 K C 1.948 178.243 176.600 -0.509 0.000 1.052 16 K CA 1.115 57.150 56.287 -0.420 0.000 0.945 16 K CB -1.056 31.116 32.500 -0.547 0.000 0.722 16 K HN 0.334 nan 8.250 nan 0.000 0.443 17 V N 2.133 121.545 119.914 -0.836 0.000 2.332 17 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 17 V C 1.963 177.521 176.094 -0.893 0.000 1.055 17 V CA 1.722 63.278 62.300 -1.239 0.000 1.038 17 V CB -0.474 30.386 31.823 -1.604 0.000 0.651 17 V HN 0.388 nan 8.190 nan 0.000 0.450 18 E N 0.046 119.820 120.200 -0.711 0.000 2.401 18 E HA -0.115 4.235 4.350 -0.001 0.000 0.199 18 E C 2.137 178.601 176.600 -0.227 0.000 1.023 18 E CA 0.854 57.006 56.400 -0.413 0.000 0.859 18 E CB -0.212 29.317 29.700 -0.285 0.000 0.780 18 E HN 0.636 nan 8.360 nan 0.000 0.523 19 A N 1.262 123.962 122.820 -0.199 0.000 2.119 19 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 19 A C 0.967 178.526 177.584 -0.041 0.000 1.153 19 A CA 0.966 52.949 52.037 -0.090 0.000 0.692 19 A CB 0.310 19.276 19.000 -0.057 0.000 0.799 19 A HN 0.094 nan 8.150 nan 0.000 0.458 20 D N -1.362 119.025 120.400 -0.022 0.000 2.823 20 D HA 0.293 4.932 4.640 -0.001 0.000 0.255 20 D C 0.676 177.027 176.300 0.086 0.000 1.257 20 D CA -0.225 53.809 54.000 0.057 0.000 0.803 20 D CB 0.268 41.134 40.800 0.111 0.000 1.384 20 D HN -0.122 nan 8.370 nan 0.000 0.541 21 V N 1.409 121.301 119.914 -0.036 0.000 2.343 21 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 21 V C 2.595 178.686 176.094 -0.004 0.000 1.051 21 V CA 2.224 64.484 62.300 -0.065 0.000 1.036 21 V CB -0.704 31.076 31.823 -0.072 0.000 0.654 21 V HN 0.549 nan 8.190 nan 0.000 0.451 22 A N 0.565 123.385 122.820 -0.001 0.000 1.902 22 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 22 A C 2.415 179.989 177.584 -0.016 0.000 1.181 22 A CA 1.928 53.961 52.037 -0.006 0.000 0.623 22 A CB -1.180 17.816 19.000 -0.007 0.000 0.818 22 A HN 0.529 nan 8.150 nan 0.000 0.443 23 G N -1.452 107.339 108.800 -0.016 0.000 2.408 23 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.217 23 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.217 23 G C 1.381 176.214 174.900 -0.111 0.000 1.150 23 G CA 1.222 46.276 45.100 -0.077 0.000 0.776 23 G HN 0.689 nan 8.290 nan 0.000 0.542 24 H N 0.014 119.023 119.070 -0.102 0.000 2.395 24 H HA 0.082 4.638 4.556 -0.001 0.000 0.299 24 H C 2.812 178.082 175.328 -0.097 0.000 1.070 24 H CA 1.182 57.164 56.048 -0.109 0.000 1.356 24 H CB -0.193 29.474 29.762 -0.158 0.000 1.401 24 H HN 0.344 nan 8.280 nan 0.000 0.524 25 G N -0.007 108.812 108.800 0.032 0.000 2.418 25 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 25 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 25 G C 1.591 176.450 174.900 -0.067 0.000 1.158 25 G CA 0.796 45.884 45.100 -0.019 0.000 0.771 25 G HN 0.400 nan 8.290 nan 0.000 0.545 26 Q N -0.050 119.705 119.800 -0.074 0.000 2.020 26 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 26 Q C 2.140 178.067 176.000 -0.121 0.000 0.982 26 Q CA 1.633 57.373 55.803 -0.106 0.000 0.838 26 Q CB -0.088 28.596 28.738 -0.091 0.000 0.899 26 Q HN 0.316 nan 8.270 nan 0.000 0.423 27 D N 0.283 120.620 120.400 -0.105 0.000 2.133 27 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 27 D C 1.836 178.082 176.300 -0.090 0.000 0.997 27 D CA 1.205 55.146 54.000 -0.098 0.000 0.840 27 D CB -0.190 40.545 40.800 -0.108 0.000 0.947 27 D HN 0.343 nan 8.370 nan 0.000 0.452 28 I N 0.300 120.825 120.570 -0.076 0.000 2.179 28 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 28 I C 2.427 178.429 176.117 -0.191 0.000 1.088 28 I CA 0.700 61.955 61.300 -0.074 0.000 1.357 28 I CB -0.126 37.864 38.000 -0.018 0.000 1.051 28 I HN -0.009 nan 8.210 nan 0.000 0.409 29 L N 0.211 121.264 121.223 -0.283 0.000 2.083 29 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 29 L C 2.504 178.906 176.870 -0.780 0.000 1.083 29 L CA 1.405 55.879 54.840 -0.609 0.000 0.752 29 L CB -0.397 41.342 42.059 -0.534 0.000 0.899 29 L HN 0.249 nan 8.230 nan 0.000 0.433 30 I N -0.476 119.870 120.570 -0.374 0.000 2.252 30 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 30 I C 2.808 178.824 176.117 -0.168 0.000 1.102 30 I CA 0.755 61.936 61.300 -0.199 0.000 1.385 30 I CB -0.255 37.677 38.000 -0.113 0.000 1.064 30 I HN 0.253 nan 8.210 nan 0.000 0.414 31 R N 1.740 122.136 120.500 -0.173 0.000 2.091 31 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 31 R C 2.116 178.329 176.300 -0.145 0.000 1.136 31 R CA 1.789 57.797 56.100 -0.153 0.000 0.959 31 R CB -1.182 29.044 30.300 -0.124 0.000 0.856 31 R HN 0.290 nan 8.270 nan 0.000 0.437 32 L N -0.165 120.945 121.223 -0.188 0.000 2.017 32 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 32 L C 1.900 178.782 176.870 0.021 0.000 1.073 32 L CA 1.823 56.601 54.840 -0.103 0.000 0.745 32 L CB -0.709 41.220 42.059 -0.217 0.000 0.894 32 L HN 0.133 nan 8.230 nan 0.000 0.432 33 F N 0.107 120.043 119.950 -0.023 0.000 2.293 33 F HA -0.070 4.456 4.527 -0.001 0.000 0.300 33 F C 2.364 178.120 175.800 -0.074 0.000 1.086 33 F CA 0.884 58.861 58.000 -0.039 0.000 1.375 33 F CB -0.966 37.993 39.000 -0.068 0.000 1.045 33 F HN 0.147 nan 8.300 nan 0.000 0.516 34 K N -0.471 119.969 120.400 0.065 0.000 2.098 34 K HA -0.014 4.306 4.320 -0.001 0.000 0.203 34 K C 2.227 178.752 176.600 -0.126 0.000 1.051 34 K CA 1.211 57.480 56.287 -0.031 0.000 0.957 34 K CB -0.298 32.164 32.500 -0.064 0.000 0.738 34 K HN 0.051 nan 8.250 nan 0.000 0.447 35 S N 0.013 115.593 115.700 -0.200 0.000 2.383 35 S HA -0.058 4.412 4.470 -0.001 0.000 0.227 35 S C 0.432 174.563 174.600 -0.782 0.000 1.026 35 S CA 0.837 58.763 58.200 -0.456 0.000 0.981 35 S CB -0.040 62.892 63.200 -0.448 0.000 0.818 35 S HN 0.316 nan 8.310 nan 0.000 0.472 36 H N -0.598 118.362 119.070 -0.182 0.000 2.607 36 H HA 0.238 4.794 4.556 -0.001 0.000 0.248 36 H C -2.433 172.857 175.328 -0.063 0.000 1.355 36 H CA -1.581 54.326 56.048 -0.234 0.000 1.524 36 H CB 1.073 30.525 29.762 -0.517 0.000 1.563 36 H HN 0.111 nan 8.280 nan 0.000 0.509 37 P HA -0.228 nan 4.420 nan 0.000 0.218 37 P C 1.793 179.128 177.300 0.059 0.000 1.146 37 P CA 1.283 64.409 63.100 0.043 0.000 0.813 37 P CB 0.423 32.126 31.700 0.005 0.000 0.778 38 E N -0.291 119.953 120.200 0.073 0.000 2.153 38 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 38 E C 1.525 178.180 176.600 0.092 0.000 0.988 38 E CA 2.120 58.584 56.400 0.106 0.000 0.811 38 E CB -1.723 28.081 29.700 0.173 0.000 0.746 38 E HN 0.322 nan 8.360 nan 0.000 0.466 39 T N -0.080 114.482 114.554 0.013 0.000 2.833 39 T HA -0.124 4.225 4.350 -0.001 0.000 0.269 39 T C 1.971 176.860 174.700 0.315 0.000 1.054 39 T CA 1.019 63.158 62.100 0.064 0.000 1.135 39 T CB -0.371 68.585 68.868 0.148 0.000 0.869 39 T HN 0.121 nan 8.240 nan 0.000 0.466 40 L N 1.471 122.768 121.223 0.123 0.000 2.131 40 L HA 0.030 4.370 4.340 -0.001 0.000 0.210 40 L C 2.300 179.207 176.870 0.063 0.000 1.092 40 L CA 1.667 56.401 54.840 -0.177 0.000 0.759 40 L CB -0.812 40.988 42.059 -0.432 0.000 0.903 40 L HN 0.114 nan 8.230 nan 0.000 0.435 41 E N -0.140 120.118 120.200 0.098 0.000 2.265 41 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 41 E C 1.865 178.533 176.600 0.114 0.000 0.996 41 E CA 0.559 57.020 56.400 0.102 0.000 0.832 41 E CB -0.200 29.563 29.700 0.106 0.000 0.756 41 E HN 0.460 nan 8.360 nan 0.000 0.491 42 K N -0.122 120.369 120.400 0.151 0.000 2.366 42 K HA 0.024 4.344 4.320 -0.001 0.000 0.198 42 K C 0.223 176.715 176.600 -0.180 0.000 1.044 42 K CA 0.173 56.462 56.287 0.002 0.000 0.973 42 K CB -0.053 32.443 32.500 -0.006 0.000 0.767 42 K HN 0.098 nan 8.250 nan 0.000 0.475 43 F N 1.288 121.239 119.950 0.002 0.000 2.291 43 F HA 0.129 4.656 4.527 -0.001 0.000 0.368 43 F C 0.906 176.623 175.800 -0.138 0.000 1.085 43 F CA -0.736 57.209 58.000 -0.093 0.000 1.165 43 F CB 1.057 40.054 39.000 -0.005 0.000 1.429 43 F HN -0.152 nan 8.300 nan 0.000 0.503 44 D N 0.795 121.185 120.400 -0.017 0.000 2.221 44 D HA -0.158 4.481 4.640 -0.001 0.000 0.204 44 D C 2.297 178.557 176.300 -0.065 0.000 0.982 44 D CA 1.112 55.095 54.000 -0.028 0.000 0.857 44 D CB 0.030 40.799 40.800 -0.051 0.000 0.934 44 D HN 0.413 nan 8.370 nan 0.000 0.475 45 R N -0.788 119.585 120.500 -0.212 0.000 2.115 45 R HA -0.069 4.270 4.340 -0.001 0.000 0.230 45 R C 0.638 176.748 176.300 -0.318 0.000 1.111 45 R CA 1.028 56.876 56.100 -0.419 0.000 0.976 45 R CB 0.042 29.847 30.300 -0.825 0.000 0.870 45 R HN 0.162 nan 8.270 nan 0.000 0.445 46 F N -0.872 119.161 119.950 0.138 0.000 2.746 46 F HA 0.337 4.864 4.527 -0.001 0.000 0.320 46 F C 1.277 177.022 175.800 -0.091 0.000 1.097 46 F CA -0.617 57.384 58.000 0.001 0.000 1.195 46 F CB 0.241 39.114 39.000 -0.210 0.000 1.056 46 F HN -0.214 nan 8.300 nan 0.000 0.562 47 K N 0.670 121.162 120.400 0.155 0.000 2.173 47 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 47 K C 2.080 178.711 176.600 0.051 0.000 1.046 47 K CA 1.903 58.230 56.287 0.066 0.000 0.929 47 K CB -0.513 32.035 32.500 0.079 0.000 0.720 47 K HN 0.474 nan 8.250 nan 0.000 0.453 48 H N 0.655 119.733 119.070 0.013 0.000 2.491 48 H HA -0.032 4.523 4.556 -0.001 0.000 0.290 48 H C 0.519 175.852 175.328 0.008 0.000 1.050 48 H CA 0.336 56.391 56.048 0.011 0.000 1.309 48 H CB -0.829 28.944 29.762 0.018 0.000 1.392 48 H HN 0.065 nan 8.280 nan 0.000 0.554 49 L N 2.244 123.159 121.223 -0.513 0.000 2.562 49 L HA 0.001 4.341 4.340 -0.001 0.000 0.271 49 L C 1.213 177.984 176.870 -0.165 0.000 1.167 49 L CA 0.233 54.858 54.840 -0.358 0.000 0.917 49 L CB 0.621 42.474 42.059 -0.343 0.000 1.187 49 L HN 0.187 nan 8.230 nan 0.000 0.482 50 K N 1.007 121.346 120.400 -0.101 0.000 2.308 50 K HA 0.075 4.395 4.320 -0.001 0.000 0.197 50 K C 0.674 177.246 176.600 -0.047 0.000 1.049 50 K CA 0.543 56.797 56.287 -0.056 0.000 0.991 50 K CB 0.395 32.878 32.500 -0.028 0.000 0.836 50 K HN 0.783 nan 8.250 nan 0.000 0.500 51 T N -2.678 111.846 114.554 -0.050 0.000 2.887 51 T HA 0.200 4.550 4.350 -0.001 0.000 0.292 51 T C 0.725 175.401 174.700 -0.040 0.000 1.087 51 T CA -0.924 61.153 62.100 -0.038 0.000 1.009 51 T CB 2.280 71.130 68.868 -0.029 0.000 1.203 51 T HN 0.064 nan 8.240 nan 0.000 0.518 52 E N 0.331 120.512 120.200 -0.032 0.000 2.153 52 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 52 E C 2.176 178.753 176.600 -0.038 0.000 0.988 52 E CA 1.267 57.648 56.400 -0.032 0.000 0.811 52 E CB -0.473 29.207 29.700 -0.032 0.000 0.746 52 E HN 0.755 nan 8.360 nan 0.000 0.466 53 A N 1.148 123.947 122.820 -0.034 0.000 1.902 53 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 53 A C 1.911 179.474 177.584 -0.035 0.000 1.181 53 A CA 1.617 53.635 52.037 -0.032 0.000 0.623 53 A CB -0.455 18.531 19.000 -0.025 0.000 0.818 53 A HN 0.328 nan 8.150 nan 0.000 0.443 54 E N -0.682 119.494 120.200 -0.040 0.000 2.106 54 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 54 E C 2.085 178.646 176.600 -0.065 0.000 0.984 54 E CA 1.301 57.673 56.400 -0.047 0.000 0.806 54 E CB -0.273 29.391 29.700 -0.060 0.000 0.750 54 E HN 0.664 nan 8.360 nan 0.000 0.458 55 M N 0.635 120.190 119.600 -0.075 0.000 2.086 55 M HA -0.183 4.297 4.480 -0.001 0.000 0.261 55 M C 2.183 178.432 176.300 -0.084 0.000 1.067 55 M CA 1.543 56.788 55.300 -0.090 0.000 1.116 55 M CB -0.172 32.395 32.600 -0.054 0.000 1.348 55 M HN -0.083 nan 8.290 nan 0.000 0.407 56 K N 0.147 120.509 120.400 -0.064 0.000 2.147 56 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 56 K C 1.853 178.424 176.600 -0.047 0.000 1.049 56 K CA 1.392 57.644 56.287 -0.059 0.000 0.936 56 K CB -0.177 32.293 32.500 -0.050 0.000 0.722 56 K HN 0.313 nan 8.250 nan 0.000 0.446 57 A N 0.560 123.357 122.820 -0.038 0.000 2.123 57 A HA 0.011 4.330 4.320 -0.001 0.000 0.214 57 A C 1.030 178.607 177.584 -0.010 0.000 1.152 57 A CA 0.128 52.153 52.037 -0.020 0.000 0.728 57 A CB 0.090 19.083 19.000 -0.011 0.000 0.814 57 A HN 0.150 nan 8.150 nan 0.000 0.464 58 S N 0.050 115.736 115.700 -0.025 0.000 2.465 58 S HA 0.163 4.632 4.470 -0.001 0.000 0.280 58 S C 0.937 175.539 174.600 0.003 0.000 1.232 58 S CA -0.099 58.100 58.200 -0.001 0.000 1.066 58 S CB 0.690 63.868 63.200 -0.037 0.000 0.929 58 S HN 0.451 nan 8.310 nan 0.000 0.494 59 E N 3.741 123.964 120.200 0.040 0.000 2.152 59 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 59 E C 1.278 177.924 176.600 0.077 0.000 0.983 59 E CA 1.259 57.685 56.400 0.044 0.000 0.818 59 E CB -0.068 29.662 29.700 0.049 0.000 0.758 59 E HN 0.815 nan 8.360 nan 0.000 0.467 60 D N -0.474 120.004 120.400 0.130 0.000 2.117 60 D HA -0.131 4.509 4.640 -0.001 0.000 0.198 60 D C 1.922 178.368 176.300 0.243 0.000 0.982 60 D CA 0.863 55.008 54.000 0.240 0.000 0.828 60 D CB -0.072 40.945 40.800 0.361 0.000 0.967 60 D HN 0.269 nan 8.370 nan 0.000 0.464 61 L N 0.163 121.367 121.223 -0.031 0.000 2.056 61 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 61 L C 2.222 179.016 176.870 -0.126 0.000 1.078 61 L CA 1.356 55.945 54.840 -0.418 0.000 0.749 61 L CB -0.221 41.472 42.059 -0.610 0.000 0.901 61 L HN -0.055 nan 8.230 nan 0.000 0.433 62 K N -0.113 120.254 120.400 -0.055 0.000 2.097 62 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 62 K C 2.072 178.690 176.600 0.030 0.000 1.049 62 K CA 1.368 57.641 56.287 -0.023 0.000 0.933 62 K CB 0.053 32.542 32.500 -0.018 0.000 0.717 62 K HN 0.282 nan 8.250 nan 0.000 0.442 63 K N -0.719 119.730 120.400 0.083 0.000 2.057 63 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 63 K C 2.171 178.865 176.600 0.157 0.000 1.050 63 K CA 1.589 57.944 56.287 0.114 0.000 0.935 63 K CB -0.312 32.273 32.500 0.141 0.000 0.715 63 K HN 0.305 nan 8.250 nan 0.000 0.439 64 H N 0.446 119.595 119.070 0.131 0.000 2.389 64 H HA -0.025 4.530 4.556 -0.001 0.000 0.299 64 H C 1.986 177.383 175.328 0.115 0.000 1.081 64 H CA 1.660 57.815 56.048 0.179 0.000 1.345 64 H CB -0.390 29.568 29.762 0.327 0.000 1.393 64 H HN 0.255 nan 8.280 nan 0.000 0.520 65 G N -0.304 108.485 108.800 -0.019 0.000 2.422 65 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 65 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 65 G C 1.815 176.680 174.900 -0.058 0.000 1.146 65 G CA 1.075 46.128 45.100 -0.078 0.000 0.769 65 G HN 0.375 nan 8.290 nan 0.000 0.547 66 V N 0.910 120.812 119.914 -0.020 0.000 2.358 66 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 66 V C 3.148 179.243 176.094 0.002 0.000 1.047 66 V CA 2.314 64.614 62.300 0.001 0.000 1.035 66 V CB -0.865 30.970 31.823 0.019 0.000 0.658 66 V HN 0.379 nan 8.190 nan 0.000 0.452 67 T N 0.038 114.583 114.554 -0.014 0.000 2.746 67 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 67 T C 1.952 176.632 174.700 -0.034 0.000 1.039 67 T CA 1.698 63.796 62.100 -0.003 0.000 1.142 67 T CB -0.234 68.653 68.868 0.031 0.000 0.866 67 T HN 0.280 nan 8.240 nan 0.000 0.444 68 V N 1.531 121.364 119.914 -0.134 0.000 2.295 68 V HA -0.111 4.008 4.120 -0.001 0.000 0.246 68 V C 2.503 178.606 176.094 0.016 0.000 1.049 68 V CA 1.515 63.772 62.300 -0.072 0.000 1.024 68 V CB -0.653 31.104 31.823 -0.109 0.000 0.648 68 V HN 0.443 nan 8.190 nan 0.000 0.447 69 L N -0.427 120.825 121.223 0.049 0.000 2.141 69 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 69 L C 2.587 179.581 176.870 0.207 0.000 1.094 69 L CA 1.700 56.642 54.840 0.170 0.000 0.763 69 L CB -0.938 41.199 42.059 0.129 0.000 0.908 69 L HN 0.382 nan 8.230 nan 0.000 0.437 70 T N -0.012 114.609 114.554 0.112 0.000 2.777 70 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 70 T C 2.033 176.778 174.700 0.074 0.000 1.040 70 T CA 1.262 63.425 62.100 0.105 0.000 1.141 70 T CB -0.125 68.784 68.868 0.069 0.000 0.868 70 T HN 0.431 nan 8.240 nan 0.000 0.444 71 A N 1.185 124.033 122.820 0.048 0.000 1.898 71 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 71 A C 2.220 179.775 177.584 -0.049 0.000 1.181 71 A CA 1.126 53.176 52.037 0.022 0.000 0.620 71 A CB -0.720 18.306 19.000 0.044 0.000 0.819 71 A HN 0.397 nan 8.150 nan 0.000 0.442 72 L N 0.066 121.234 121.223 -0.092 0.000 2.056 72 L HA 0.046 4.385 4.340 -0.001 0.000 0.207 72 L C 2.380 179.025 176.870 -0.376 0.000 1.078 72 L CA 2.217 56.886 54.840 -0.284 0.000 0.749 72 L CB -1.070 40.817 42.059 -0.287 0.000 0.901 72 L HN 0.289 nan 8.230 nan 0.000 0.433 73 G N -0.968 107.714 108.800 -0.197 0.000 2.418 73 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.217 73 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.217 73 G C 1.597 176.388 174.900 -0.181 0.000 1.158 73 G CA 0.790 45.744 45.100 -0.242 0.000 0.771 73 G HN 0.620 nan 8.290 nan 0.000 0.545 74 A N 0.489 123.266 122.820 -0.071 0.000 1.933 74 A HA 0.093 4.412 4.320 -0.001 0.000 0.218 74 A C 2.389 179.928 177.584 -0.074 0.000 1.175 74 A CA 1.166 53.176 52.037 -0.046 0.000 0.628 74 A CB -0.281 18.718 19.000 -0.002 0.000 0.814 74 A HN 0.395 nan 8.150 nan 0.000 0.444 75 I N -0.479 120.028 120.570 -0.105 0.000 2.233 75 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 75 I C 2.335 178.399 176.117 -0.089 0.000 1.093 75 I CA 1.000 62.264 61.300 -0.060 0.000 1.380 75 I CB -0.308 37.629 38.000 -0.106 0.000 1.067 75 I HN 0.276 nan 8.210 nan 0.000 0.413 76 L N 0.504 121.592 121.223 -0.226 0.000 2.079 76 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 76 L C 2.335 179.060 176.870 -0.242 0.000 1.081 76 L CA 1.516 56.236 54.840 -0.200 0.000 0.752 76 L CB -0.573 41.225 42.059 -0.436 0.000 0.896 76 L HN 0.189 nan 8.230 nan 0.000 0.433 77 K N -0.269 119.998 120.400 -0.221 0.000 2.442 77 K HA -0.102 4.217 4.320 -0.001 0.000 0.198 77 K C 1.719 178.190 176.600 -0.216 0.000 1.042 77 K CA 0.555 56.735 56.287 -0.178 0.000 0.958 77 K CB 0.110 32.554 32.500 -0.094 0.000 0.766 77 K HN 0.116 nan 8.250 nan 0.000 0.474 78 K N 0.798 121.066 120.400 -0.219 0.000 2.418 78 K HA 0.013 4.333 4.320 -0.001 0.000 0.195 78 K C -0.001 176.377 176.600 -0.371 0.000 1.035 78 K CA 0.367 56.541 56.287 -0.189 0.000 1.003 78 K CB 0.135 32.592 32.500 -0.072 0.000 0.793 78 K HN 0.061 nan 8.250 nan 0.000 0.494 79 K N 0.030 119.945 120.400 -0.808 0.000 3.156 79 K HA -0.254 4.065 4.320 -0.001 0.000 0.266 79 K C 0.686 176.632 176.600 -1.089 0.000 0.966 79 K CA 0.298 55.527 56.287 -1.763 0.000 0.719 79 K CB -1.908 29.712 32.500 -1.467 0.000 1.333 79 K HN 0.495 nan 8.250 nan 0.000 0.468 80 G N -0.512 107.912 108.800 -0.627 0.000 2.254 80 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.225 80 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.225 80 G C -0.111 174.250 174.900 -0.899 0.000 1.003 80 G CA 0.253 45.033 45.100 -0.533 0.000 0.622 80 G HN 0.583 nan 8.290 nan 0.000 0.507 81 H N 1.244 120.065 119.070 -0.416 0.000 2.553 81 H HA 0.453 5.009 4.556 -0.000 0.000 0.222 81 H C 1.325 176.531 175.328 -0.205 0.000 1.779 81 H CA 0.344 56.221 56.048 -0.284 0.000 1.241 81 H CB -0.455 29.195 29.762 -0.186 0.000 1.647 81 H HN 0.761 nan 8.280 nan 0.000 0.523 82 H N -0.048 119.034 119.070 0.021 0.000 2.592 82 H HA 0.061 4.617 4.556 -0.001 0.000 0.279 82 H C 0.909 176.261 175.328 0.040 0.000 1.089 82 H CA -0.104 55.962 56.048 0.029 0.000 1.150 82 H CB 0.604 30.387 29.762 0.035 0.000 1.575 82 H HN 0.472 nan 8.280 nan 0.000 0.547 83 E N 2.041 122.376 120.200 0.225 0.000 2.108 83 E HA -0.266 4.083 4.350 -0.001 0.000 0.203 83 E C 2.018 178.689 176.600 0.120 0.000 1.022 83 E CA 1.567 58.069 56.400 0.170 0.000 0.823 83 E CB -0.542 29.215 29.700 0.094 0.000 0.744 83 E HN 0.507 nan 8.360 nan 0.000 0.456 84 A N 1.322 124.199 122.820 0.096 0.000 1.930 84 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 84 A C 1.989 179.618 177.584 0.076 0.000 1.175 84 A CA 1.684 53.764 52.037 0.072 0.000 0.627 84 A CB -0.366 18.666 19.000 0.054 0.000 0.815 84 A HN 0.229 nan 8.150 nan 0.000 0.443 85 E N -0.673 119.584 120.200 0.095 0.000 2.216 85 E HA -0.006 4.343 4.350 -0.001 0.000 0.192 85 E C 1.658 178.308 176.600 0.084 0.000 0.988 85 E CA 0.416 56.869 56.400 0.087 0.000 0.834 85 E CB -0.173 29.581 29.700 0.090 0.000 0.772 85 E HN 0.447 nan 8.360 nan 0.000 0.479 86 L N 0.713 121.984 121.223 0.081 0.000 2.179 86 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 86 L C 1.729 178.624 176.870 0.041 0.000 1.096 86 L CA 1.430 56.292 54.840 0.036 0.000 0.779 86 L CB -0.157 41.889 42.059 -0.023 0.000 0.922 86 L HN -0.035 nan 8.230 nan 0.000 0.443 87 K N 0.002 120.436 120.400 0.056 0.000 2.001 87 K HA -0.180 4.140 4.320 -0.001 0.000 0.214 87 K C -0.435 176.205 176.600 0.066 0.000 1.050 87 K CA 2.090 58.410 56.287 0.056 0.000 0.934 87 K CB -1.433 31.098 32.500 0.051 0.000 0.718 87 K HN 0.317 nan 8.250 nan 0.000 0.443 88 P HA -0.151 nan 4.420 nan 0.000 0.218 88 P C 1.434 178.809 177.300 0.124 0.000 1.149 88 P CA 1.326 64.475 63.100 0.082 0.000 0.817 88 P CB 0.018 31.765 31.700 0.079 0.000 0.785 89 L N -0.375 120.928 121.223 0.133 0.000 2.027 89 L HA -0.116 4.223 4.340 -0.001 0.000 0.206 89 L C 2.815 179.814 176.870 0.215 0.000 1.074 89 L CA 1.610 56.558 54.840 0.180 0.000 0.745 89 L CB -1.118 40.994 42.059 0.089 0.000 0.898 89 L HN -0.050 nan 8.230 nan 0.000 0.433 90 A N -0.618 122.287 122.820 0.141 0.000 1.902 90 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 90 A C 2.231 179.940 177.584 0.209 0.000 1.181 90 A CA 1.872 54.044 52.037 0.225 0.000 0.623 90 A CB -0.577 18.509 19.000 0.143 0.000 0.818 90 A HN 0.497 nan 8.150 nan 0.000 0.443 91 Q N 0.321 120.186 119.800 0.109 0.000 2.050 91 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 91 Q C 2.294 178.264 176.000 -0.051 0.000 0.980 91 Q CA 2.457 58.271 55.803 0.019 0.000 0.840 91 Q CB -0.218 28.526 28.738 0.009 0.000 0.898 91 Q HN 0.778 nan 8.270 nan 0.000 0.424 92 S N -0.810 114.890 115.700 0.001 0.000 2.383 92 S HA -0.172 4.297 4.470 -0.001 0.000 0.227 92 S C 1.506 175.882 174.600 -0.374 0.000 1.026 92 S CA 1.314 59.400 58.200 -0.189 0.000 0.981 92 S CB -0.540 62.626 63.200 -0.056 0.000 0.818 92 S HN 0.526 nan 8.310 nan 0.000 0.472 93 H N 1.513 120.551 119.070 -0.052 0.000 2.470 93 H HA 0.448 5.004 4.556 -0.001 0.000 0.289 93 H C 2.329 177.488 175.328 -0.281 0.000 1.033 93 H CA 0.985 57.058 56.048 0.042 0.000 1.331 93 H CB -0.364 29.565 29.762 0.278 0.000 1.414 93 H HN 0.589 nan 8.280 nan 0.000 0.545 94 A N -0.444 122.141 122.820 -0.391 0.000 1.887 94 A HA -0.045 4.274 4.320 -0.001 0.000 0.212 94 A C 2.172 179.219 177.584 -0.895 0.000 1.198 94 A CA 1.565 52.983 52.037 -1.032 0.000 0.628 94 A CB -0.371 18.143 19.000 -0.810 0.000 0.847 94 A HN 0.374 nan 8.150 nan 0.000 0.449 95 T N -0.796 113.453 114.554 -0.507 0.000 3.010 95 T HA 0.025 4.375 4.350 -0.001 0.000 0.252 95 T C 1.962 176.447 174.700 -0.358 0.000 1.047 95 T CA 1.477 63.347 62.100 -0.383 0.000 1.140 95 T CB 0.044 68.767 68.868 -0.241 0.000 0.885 95 T HN 0.391 nan 8.240 nan 0.000 0.464 96 K N 0.830 120.968 120.400 -0.437 0.000 2.108 96 K HA 0.039 4.359 4.320 -0.001 0.000 0.204 96 K C 2.038 178.395 176.600 -0.406 0.000 1.036 96 K CA 1.073 57.092 56.287 -0.447 0.000 0.965 96 K CB -0.359 31.791 32.500 -0.583 0.000 0.804 96 K HN 0.267 nan 8.250 nan 0.000 0.454 97 H N 0.726 119.626 119.070 -0.284 0.000 2.482 97 H HA 0.191 4.746 4.556 -0.001 0.000 0.286 97 H C -0.087 175.085 175.328 -0.259 0.000 1.017 97 H CA 0.719 56.591 56.048 -0.293 0.000 1.322 97 H CB 0.015 29.535 29.762 -0.403 0.000 1.426 97 H HN 0.031 nan 8.280 nan 0.000 0.546 98 K N 0.602 120.831 120.400 -0.284 0.000 3.939 98 K HA -0.111 4.208 4.320 -0.001 0.000 0.281 98 K C -1.142 175.390 176.600 -0.113 0.000 0.981 98 K CA 0.171 56.236 56.287 -0.369 0.000 0.833 98 K CB -1.413 30.958 32.500 -0.215 0.000 1.501 98 K HN 0.201 nan 8.250 nan 0.000 0.445 99 I N 2.331 122.884 120.570 -0.029 0.000 2.328 99 I HA 0.253 4.422 4.170 -0.001 0.000 0.287 99 I C -1.697 174.586 176.117 0.276 0.000 1.012 99 I CA -2.797 58.600 61.300 0.161 0.000 1.195 99 I CB 0.688 38.895 38.000 0.345 0.000 1.350 99 I HN 0.098 nan 8.210 nan 0.000 0.464 100 P HA 0.172 nan 4.420 nan 0.000 0.272 100 P C 1.165 178.493 177.300 0.047 0.000 1.223 100 P CA -0.409 62.694 63.100 0.005 0.000 0.784 100 P CB 1.579 33.091 31.700 -0.313 0.000 0.923 101 I N 1.311 121.918 120.570 0.061 0.000 2.248 101 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 101 I C 2.272 178.329 176.117 -0.101 0.000 1.107 101 I CA 1.844 63.122 61.300 -0.037 0.000 1.373 101 I CB -1.390 36.556 38.000 -0.089 0.000 1.055 101 I HN 0.463 nan 8.210 nan 0.000 0.418 102 K N 1.085 121.384 120.400 -0.168 0.000 2.074 102 K HA -0.213 4.107 4.320 -0.001 0.000 0.209 102 K C 2.180 178.489 176.600 -0.486 0.000 1.048 102 K CA 1.787 57.874 56.287 -0.333 0.000 0.926 102 K CB -0.725 31.600 32.500 -0.293 0.000 0.713 102 K HN 0.421 nan 8.250 nan 0.000 0.444 103 Y N 0.058 120.124 120.300 -0.389 0.000 2.352 103 Y HA -0.116 4.434 4.550 -0.001 0.000 0.292 103 Y C 1.883 177.761 175.900 -0.037 0.000 1.136 103 Y CA 0.377 58.361 58.100 -0.193 0.000 1.227 103 Y CB 0.039 38.558 38.460 0.098 0.000 0.991 103 Y HN -0.014 nan 8.280 nan 0.000 0.545 104 L N -0.173 121.126 121.223 0.127 0.000 2.217 104 L HA -0.163 4.176 4.340 -0.001 0.000 0.211 104 L C 1.958 178.884 176.870 0.094 0.000 1.107 104 L CA 1.119 56.041 54.840 0.136 0.000 0.783 104 L CB -0.388 41.714 42.059 0.071 0.000 0.919 104 L HN 0.301 nan 8.230 nan 0.000 0.442 105 E N 0.123 120.310 120.200 -0.021 0.000 2.072 105 E HA -0.162 4.188 4.350 -0.001 0.000 0.190 105 E C 2.194 178.872 176.600 0.129 0.000 0.982 105 E CA 1.087 57.489 56.400 0.004 0.000 0.803 105 E CB -0.124 29.519 29.700 -0.096 0.000 0.755 105 E HN 0.448 nan 8.360 nan 0.000 0.453 106 F N 0.796 120.740 119.950 -0.009 0.000 2.134 106 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 106 F C 2.514 178.325 175.800 0.019 0.000 1.097 106 F CA 0.261 58.190 58.000 -0.119 0.000 1.264 106 F CB -0.077 38.703 39.000 -0.366 0.000 1.001 106 F HN 0.037 nan 8.300 nan 0.000 0.479 107 I N -0.613 120.110 120.570 0.256 0.000 2.546 107 I HA -0.245 3.925 4.170 -0.001 0.000 0.255 107 I C 2.254 178.467 176.117 0.160 0.000 1.163 107 I CA 0.912 62.324 61.300 0.188 0.000 1.457 107 I CB -0.107 38.008 38.000 0.192 0.000 1.092 107 I HN -0.001 nan 8.210 nan 0.000 0.434 108 S N 0.663 116.463 115.700 0.167 0.000 2.368 108 S HA -0.244 4.225 4.470 -0.001 0.000 0.225 108 S C 1.772 176.469 174.600 0.161 0.000 1.030 108 S CA 1.758 60.048 58.200 0.149 0.000 0.999 108 S CB -0.288 62.996 63.200 0.141 0.000 0.844 108 S HN 0.572 nan 8.310 nan 0.000 0.459 109 E N 2.377 122.685 120.200 0.179 0.000 2.077 109 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 109 E C 1.902 178.609 176.600 0.179 0.000 0.989 109 E CA 1.528 58.039 56.400 0.186 0.000 0.800 109 E CB -0.631 29.198 29.700 0.214 0.000 0.746 109 E HN 0.368 nan 8.360 nan 0.000 0.452 110 A N 0.666 123.578 122.820 0.154 0.000 1.902 110 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 110 A C 2.413 180.079 177.584 0.137 0.000 1.181 110 A CA 1.547 53.651 52.037 0.112 0.000 0.623 110 A CB -0.721 18.312 19.000 0.056 0.000 0.818 110 A HN 0.382 nan 8.150 nan 0.000 0.443 111 I N -0.372 120.278 120.570 0.133 0.000 2.179 111 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 111 I C 2.298 178.492 176.117 0.129 0.000 1.088 111 I CA 1.371 62.748 61.300 0.130 0.000 1.357 111 I CB -0.307 37.777 38.000 0.139 0.000 1.051 111 I HN 0.303 nan 8.210 nan 0.000 0.409 112 I N -0.035 120.647 120.570 0.187 0.000 2.226 112 I HA -0.347 3.823 4.170 -0.001 0.000 0.245 112 I C 2.647 178.914 176.117 0.249 0.000 1.100 112 I CA 1.617 63.077 61.300 0.265 0.000 1.374 112 I CB -0.564 37.625 38.000 0.314 0.000 1.057 112 I HN 0.310 nan 8.210 nan 0.000 0.413 113 H N 0.584 119.731 119.070 0.128 0.000 2.321 113 H HA -0.144 4.411 4.556 -0.001 0.000 0.300 113 H C 2.163 177.549 175.328 0.096 0.000 1.087 113 H CA 2.084 58.200 56.048 0.113 0.000 1.319 113 H CB -0.018 29.784 29.762 0.066 0.000 1.379 113 H HN 0.032 nan 8.280 nan 0.000 0.501 114 V N 0.819 120.833 119.914 0.167 0.000 2.343 114 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 114 V C 2.617 178.682 176.094 -0.048 0.000 1.051 114 V CA 1.765 64.098 62.300 0.056 0.000 1.036 114 V CB -0.553 31.316 31.823 0.077 0.000 0.654 114 V HN 0.440 nan 8.190 nan 0.000 0.451 115 L N -0.533 120.620 121.223 -0.117 0.000 2.093 115 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 115 L C 2.578 179.270 176.870 -0.298 0.000 1.085 115 L CA 2.031 56.683 54.840 -0.314 0.000 0.755 115 L CB -0.895 40.587 42.059 -0.960 0.000 0.904 115 L HN 0.451 nan 8.230 nan 0.000 0.435 116 H N 0.068 119.014 119.070 -0.206 0.000 2.353 116 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 116 H C 2.388 177.688 175.328 -0.046 0.000 1.090 116 H CA 1.935 58.047 56.048 0.107 0.000 1.327 116 H CB 0.203 30.066 29.762 0.168 0.000 1.383 116 H HN 0.137 nan 8.280 nan 0.000 0.508 117 S N -0.108 115.501 115.700 -0.153 0.000 2.371 117 S HA -0.037 4.433 4.470 -0.001 0.000 0.224 117 S C 2.017 176.467 174.600 -0.251 0.000 1.029 117 S CA 1.175 59.240 58.200 -0.224 0.000 0.978 117 S CB -0.002 63.069 63.200 -0.215 0.000 0.833 117 S HN 0.456 nan 8.310 nan 0.000 0.466 118 R N 0.136 120.452 120.500 -0.308 0.000 2.210 118 R HA 0.128 4.467 4.340 -0.001 0.000 0.203 118 R C 0.145 176.015 176.300 -0.716 0.000 1.010 118 R CA 0.707 56.493 56.100 -0.524 0.000 1.008 118 R CB 0.113 30.012 30.300 -0.670 0.000 0.923 118 R HN 0.428 nan 8.270 nan 0.000 0.469 119 H N -0.017 118.998 119.070 -0.090 0.000 2.535 119 H HA 0.170 4.725 4.556 -0.001 0.000 0.232 119 H C -1.938 173.397 175.328 0.012 0.000 1.405 119 H CA -1.716 54.309 56.048 -0.038 0.000 1.224 119 H CB 0.982 30.720 29.762 -0.040 0.000 1.763 119 H HN 0.067 nan 8.280 nan 0.000 0.529 120 P HA -0.140 nan 4.420 nan 0.000 0.216 120 P C 1.721 179.064 177.300 0.072 0.000 1.150 120 P CA 1.348 64.436 63.100 -0.020 0.000 0.843 120 P CB 0.034 31.663 31.700 -0.119 0.000 0.787 121 G N -0.514 108.335 108.800 0.081 0.000 2.484 121 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.218 121 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.218 121 G C 1.399 176.387 174.900 0.146 0.000 1.130 121 G CA 0.300 45.457 45.100 0.094 0.000 0.784 121 G HN 0.260 nan 8.290 nan 0.000 0.543 122 N N -0.716 118.112 118.700 0.214 0.000 2.204 122 N HA 0.163 4.903 4.740 -0.001 0.000 0.219 122 N C -0.847 174.885 175.510 0.370 0.000 1.151 122 N CA -0.257 52.959 53.050 0.276 0.000 0.867 122 N CB 0.715 39.356 38.487 0.258 0.000 1.043 122 N HN 0.203 nan 8.380 nan 0.000 0.516 123 F N 0.880 120.896 119.950 0.109 0.000 2.566 123 F HA 0.450 4.977 4.527 -0.001 0.000 0.347 123 F C 0.862 176.726 175.800 0.107 0.000 1.515 123 F CA -0.973 57.096 58.000 0.115 0.000 1.103 123 F CB 0.113 39.198 39.000 0.142 0.000 1.385 123 F HN -0.176 nan 8.300 nan 0.000 0.560 124 G N 0.470 109.284 108.800 0.023 0.000 2.553 124 G HA2 0.371 4.330 3.960 -0.001 0.000 0.278 124 G HA3 0.371 4.330 3.960 -0.001 0.000 0.278 124 G C 1.097 175.915 174.900 -0.136 0.000 1.349 124 G CA 0.013 45.101 45.100 -0.020 0.000 1.037 124 G HN 0.498 nan 8.290 nan 0.000 0.508 125 A N -0.602 122.165 122.820 -0.088 0.000 1.883 125 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 125 A C 2.034 179.531 177.584 -0.145 0.000 1.186 125 A CA 2.336 54.305 52.037 -0.113 0.000 0.624 125 A CB -0.579 18.384 19.000 -0.061 0.000 0.822 125 A HN 0.530 nan 8.150 nan 0.000 0.444 126 D N -0.023 120.312 120.400 -0.108 0.000 2.117 126 D HA -0.059 4.581 4.640 -0.001 0.000 0.197 126 D C 2.240 178.459 176.300 -0.135 0.000 0.987 126 D CA 1.596 55.536 54.000 -0.101 0.000 0.829 126 D CB -0.489 40.272 40.800 -0.065 0.000 0.961 126 D HN 0.431 nan 8.370 nan 0.000 0.460 127 A N 0.677 123.402 122.820 -0.158 0.000 1.933 127 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 127 A C 2.138 179.498 177.584 -0.373 0.000 1.175 127 A CA 1.739 53.681 52.037 -0.160 0.000 0.628 127 A CB -0.659 18.317 19.000 -0.041 0.000 0.814 127 A HN 0.258 nan 8.150 nan 0.000 0.444 128 Q N -0.619 118.758 119.800 -0.705 0.000 2.119 128 Q HA -0.080 4.259 4.340 -0.001 0.000 0.201 128 Q C 2.005 177.837 176.000 -0.280 0.000 0.972 128 Q CA 1.466 56.781 55.803 -0.812 0.000 0.847 128 Q CB -0.488 27.800 28.738 -0.751 0.000 0.903 128 Q HN 0.565 nan 8.270 nan 0.000 0.433 129 G N 0.174 108.850 108.800 -0.208 0.000 2.422 129 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 129 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 129 G C 1.412 176.244 174.900 -0.112 0.000 1.146 129 G CA 0.762 45.787 45.100 -0.124 0.000 0.769 129 G HN 0.479 nan 8.290 nan 0.000 0.547 130 A N 0.179 122.925 122.820 -0.123 0.000 1.929 130 A HA 0.105 4.424 4.320 -0.001 0.000 0.216 130 A C 2.275 179.792 177.584 -0.112 0.000 1.176 130 A CA 2.047 54.001 52.037 -0.138 0.000 0.628 130 A CB -0.307 18.621 19.000 -0.120 0.000 0.816 130 A HN 0.378 nan 8.150 nan 0.000 0.444 131 M N 0.593 120.187 119.600 -0.011 0.000 2.132 131 M HA -0.096 4.383 4.480 -0.001 0.000 0.263 131 M C 1.674 178.002 176.300 0.047 0.000 1.065 131 M CA 2.129 57.482 55.300 0.089 0.000 1.122 131 M CB -0.801 32.002 32.600 0.339 0.000 1.365 131 M HN 0.489 nan 8.290 nan 0.000 0.411 132 N N -0.015 118.703 118.700 0.030 0.000 2.120 132 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 132 N C 1.581 177.083 175.510 -0.014 0.000 1.024 132 N CA 1.708 54.773 53.050 0.025 0.000 0.852 132 N CB -0.106 38.386 38.487 0.009 0.000 1.003 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 K N -0.389 119.970 120.400 -0.068 0.000 2.057 133 K HA -0.054 4.266 4.320 -0.001 0.000 0.207 133 K C 1.953 178.486 176.600 -0.112 0.000 1.049 133 K CA 1.191 57.417 56.287 -0.103 0.000 0.931 133 K CB -0.228 32.170 32.500 -0.171 0.000 0.714 133 K HN 0.300 nan 8.250 nan 0.000 0.440 134 A N 1.180 123.908 122.820 -0.155 0.000 1.898 134 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 134 A C 2.059 179.663 177.584 0.033 0.000 1.181 134 A CA 1.174 53.135 52.037 -0.126 0.000 0.620 134 A CB -0.487 18.419 19.000 -0.156 0.000 0.819 134 A HN 0.162 nan 8.150 nan 0.000 0.442 135 L N -0.877 120.367 121.223 0.036 0.000 2.156 135 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 135 L C 2.535 179.490 176.870 0.142 0.000 1.095 135 L CA 1.154 56.056 54.840 0.103 0.000 0.770 135 L CB -0.536 41.574 42.059 0.085 0.000 0.914 135 L HN 0.458 nan 8.230 nan 0.000 0.439 136 E N 0.172 120.413 120.200 0.069 0.000 2.072 136 E HA -0.250 4.100 4.350 -0.001 0.000 0.191 136 E C 2.111 178.737 176.600 0.044 0.000 0.985 136 E CA 1.094 57.519 56.400 0.042 0.000 0.801 136 E CB -0.121 29.584 29.700 0.009 0.000 0.750 136 E HN 0.257 nan 8.360 nan 0.000 0.452 137 L N 0.748 122.012 121.223 0.068 0.000 2.017 137 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 137 L C 2.131 179.077 176.870 0.126 0.000 1.073 137 L CA 1.608 56.510 54.840 0.102 0.000 0.745 137 L CB -0.685 41.465 42.059 0.153 0.000 0.894 137 L HN 0.096 nan 8.230 nan 0.000 0.432 138 F N 0.442 120.381 119.950 -0.019 0.000 2.069 138 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 138 F C 2.545 178.261 175.800 -0.140 0.000 1.113 138 F CA 1.909 59.834 58.000 -0.125 0.000 1.214 138 F CB -0.212 38.718 39.000 -0.117 0.000 0.978 138 F HN 0.016 nan 8.300 nan 0.000 0.474 139 R N 0.375 120.771 120.500 -0.172 0.000 2.096 139 R HA -0.181 4.159 4.340 -0.001 0.000 0.235 139 R C 2.369 178.501 176.300 -0.280 0.000 1.127 139 R CA 1.628 57.547 56.100 -0.303 0.000 0.968 139 R CB -0.542 29.695 30.300 -0.105 0.000 0.861 139 R HN 0.343 nan 8.270 nan 0.000 0.440 140 K N 0.935 121.242 120.400 -0.155 0.000 2.057 140 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 140 K C 1.210 177.724 176.600 -0.144 0.000 1.049 140 K CA 1.902 58.118 56.287 -0.119 0.000 0.931 140 K CB 0.045 32.514 32.500 -0.051 0.000 0.714 140 K HN 0.003 nan 8.250 nan 0.000 0.440 141 D N 0.773 121.085 120.400 -0.146 0.000 2.144 141 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 141 D C 1.903 178.057 176.300 -0.243 0.000 0.978 141 D CA 0.681 54.604 54.000 -0.128 0.000 0.833 141 D CB 0.009 40.790 40.800 -0.031 0.000 0.961 141 D HN 0.190 nan 8.370 nan 0.000 0.470 142 I N 1.049 121.350 120.570 -0.448 0.000 2.315 142 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 142 I C 2.346 178.122 176.117 -0.568 0.000 1.117 142 I CA 0.638 61.596 61.300 -0.571 0.000 1.404 142 I CB -1.043 36.433 38.000 -0.874 0.000 1.071 142 I HN -0.110 nan 8.210 nan 0.000 0.419 143 A N 0.840 123.379 122.820 -0.469 0.000 1.902 143 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 143 A C 2.564 180.074 177.584 -0.124 0.000 1.181 143 A CA 1.823 53.665 52.037 -0.324 0.000 0.623 143 A CB -0.681 18.191 19.000 -0.214 0.000 0.818 143 A HN 0.405 nan 8.150 nan 0.000 0.443 144 A N -0.579 122.176 122.820 -0.109 0.000 1.933 144 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 144 A C 2.121 179.706 177.584 0.003 0.000 1.175 144 A CA 1.739 53.753 52.037 -0.039 0.000 0.628 144 A CB -0.314 18.664 19.000 -0.036 0.000 0.814 144 A HN 0.325 nan 8.150 nan 0.000 0.444 145 K N -0.890 119.503 120.400 -0.012 0.000 2.057 145 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 145 K C 1.805 178.516 176.600 0.184 0.000 1.050 145 K CA 1.292 57.614 56.287 0.058 0.000 0.935 145 K CB -0.585 31.933 32.500 0.030 0.000 0.715 145 K HN 0.774 nan 8.250 nan 0.000 0.439 146 Y N 1.130 121.438 120.300 0.012 0.000 2.128 146 Y HA -0.277 4.272 4.550 -0.002 0.000 0.284 146 Y C 2.673 178.608 175.900 0.057 0.000 1.154 146 Y CA 0.946 59.092 58.100 0.077 0.000 1.149 146 Y CB 0.014 38.539 38.460 0.109 0.000 0.976 146 Y HN 0.104 nan 8.280 nan 0.000 0.505 147 K N 0.660 121.171 120.400 0.184 0.000 2.063 147 K HA -0.228 4.092 4.320 -0.001 0.000 0.208 147 K C 1.669 178.308 176.600 0.066 0.000 1.048 147 K CA 1.884 58.222 56.287 0.086 0.000 0.928 147 K CB -0.110 32.416 32.500 0.042 0.000 0.713 147 K HN 0.437 nan 8.250 nan 0.000 0.442 148 E N 0.388 120.628 120.200 0.066 0.000 2.153 148 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 148 E C 1.828 178.456 176.600 0.047 0.000 0.988 148 E CA 0.862 57.291 56.400 0.047 0.000 0.811 148 E CB 0.007 29.732 29.700 0.042 0.000 0.746 148 E HN 0.288 nan 8.360 nan 0.000 0.466 149 L N -0.466 120.798 121.223 0.067 0.000 2.554 149 L HA 0.103 4.443 4.340 -0.001 0.000 0.226 149 L C 1.258 178.149 176.870 0.035 0.000 1.137 149 L CA 0.423 55.290 54.840 0.045 0.000 0.863 149 L CB -0.017 42.069 42.059 0.044 0.000 0.985 149 L HN 0.308 nan 8.230 nan 0.000 0.451 150 G N -0.975 107.856 108.800 0.053 0.000 2.140 150 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.211 150 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.211 150 G C 0.173 175.121 174.900 0.081 0.000 1.013 150 G CA 0.402 45.529 45.100 0.044 0.000 0.705 150 G HN 0.417 nan 8.290 nan 0.000 0.508 151 Y N -0.252 119.999 120.300 -0.081 0.000 2.697 151 Y HA 0.384 4.935 4.550 0.002 0.000 0.268 151 Y C 1.263 177.119 175.900 -0.073 0.000 1.092 151 Y CA 0.943 58.960 58.100 -0.138 0.000 1.304 151 Y CB 0.351 38.619 38.460 -0.320 0.000 1.446 151 Y HN 0.393 nan 8.280 nan 0.000 0.491 152 Q N 2.282 122.043 119.800 -0.065 0.000 2.363 152 Q HA -0.029 4.311 4.340 -0.001 0.000 0.294 152 Q C -0.728 175.085 176.000 -0.313 0.000 1.219 152 Q CA 1.239 57.000 55.803 -0.070 0.000 0.955 152 Q CB -1.083 27.646 28.738 -0.013 0.000 1.056 152 Q HN 0.725 nan 8.270 nan 0.000 0.297 153 G N 0.000 108.544 108.800 -0.426 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.842 45.100 -0.431 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925