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 3e8k_1_B DATA FIRST_RESID 125 DATA SEQUENCE IMPGLRRLTI RDLLAQGRTS SNALEYVREE VFTNAPGDXX XXXXXXXSDI DATA SEQUENCE TFSKQTANVK TIAHWVQASR QVMDDAPMLQ SYINNRLMYG LALKEEGQLL DATA SEQUENCE NGDGTGDNLE GLNKVATAYD TSLNATGDTR ADIIAHAIYQ VTESEFSASG DATA SEQUENCE IVLNPRDWHN IALLKDNEGR YIFGGPQAFT SNIMWGLPVV PTKAQAAGTF DATA SEQUENCE TVGGFDMASQ VFDRMDATVE VSREDRDNFV KNMLTILCEE RLALAHYRPT DATA SEQUENCE AIIKGTFSS 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 125 I HA 0.000 nan 4.170 nan 0.000 0.288 125 I C 0.000 176.154 176.117 0.062 0.000 1.063 125 I CA 0.000 61.326 61.300 0.043 0.000 1.566 125 I CB 0.000 38.019 38.000 0.032 0.000 1.214 126 M N 5.187 124.834 119.600 0.078 0.000 2.999 126 M HA 0.560 5.040 4.480 0.000 0.000 0.206 126 M C -2.651 173.738 176.300 0.147 0.000 1.111 126 M CA -2.291 53.094 55.300 0.142 0.000 0.946 126 M CB -1.013 31.681 32.600 0.156 0.000 1.330 126 M HN 0.222 nan 8.290 nan 0.000 0.533 127 P HA 0.331 nan 4.420 nan 0.000 0.254 127 P C 1.241 178.592 177.300 0.085 0.000 1.620 127 P CA 0.199 63.347 63.100 0.081 0.000 1.050 127 P CB 0.247 31.971 31.700 0.040 0.000 1.539 128 G N 1.149 110.030 108.800 0.135 0.000 3.210 128 G HA2 -0.045 3.915 3.960 0.000 0.000 0.220 128 G HA3 -0.045 3.915 3.960 0.000 0.000 0.220 128 G C 0.872 175.941 174.900 0.282 0.000 1.200 128 G CA -0.222 44.904 45.100 0.044 0.000 0.834 128 G HN 0.380 nan 8.290 nan 0.000 0.524 129 L N -0.859 120.497 121.223 0.222 0.000 3.097 129 L HA 0.289 4.629 4.340 0.000 0.000 0.268 129 L C 1.776 178.704 176.870 0.096 0.000 1.180 129 L CA 0.002 54.926 54.840 0.141 0.000 0.996 129 L CB -0.491 41.616 42.059 0.081 0.000 1.306 129 L HN 0.020 nan 8.230 nan 0.000 0.413 130 R N 1.765 122.333 120.500 0.112 0.000 2.332 130 R HA -0.093 4.247 4.340 0.000 0.000 0.239 130 R C 1.060 177.406 176.300 0.075 0.000 1.160 130 R CA 1.299 57.451 56.100 0.086 0.000 1.020 130 R CB -0.149 30.209 30.300 0.096 0.000 0.859 130 R HN 0.838 nan 8.270 nan 0.000 0.478 131 R N -0.632 119.907 120.500 0.065 0.000 2.922 131 R HA 0.392 4.732 4.340 0.000 0.000 0.256 131 R C -1.050 175.247 176.300 -0.004 0.000 1.138 131 R CA -0.957 55.159 56.100 0.028 0.000 0.995 131 R CB 0.722 31.034 30.300 0.020 0.000 1.226 131 R HN 0.064 nan 8.270 nan 0.000 0.481 132 L N -0.107 121.094 121.223 -0.037 0.000 2.305 132 L HA 0.548 4.888 4.340 0.000 0.000 0.284 132 L C -0.023 176.792 176.870 -0.092 0.000 1.013 132 L CA -0.902 53.904 54.840 -0.058 0.000 0.819 132 L CB 1.739 43.761 42.059 -0.060 0.000 1.227 132 L HN 0.851 nan 8.230 nan 0.000 0.417 133 T N -0.744 113.751 114.554 -0.099 0.000 2.828 133 T HA 0.288 4.638 4.350 0.000 0.000 0.290 133 T C 1.275 175.894 174.700 -0.134 0.000 1.019 133 T CA -0.501 61.525 62.100 -0.124 0.000 1.031 133 T CB 1.197 69.986 68.868 -0.131 0.000 1.001 133 T HN 0.501 nan 8.240 nan 0.000 0.531 134 I N 0.403 120.883 120.570 -0.150 0.000 2.248 134 I HA -0.098 4.072 4.170 0.000 0.000 0.248 134 I C 2.791 178.833 176.117 -0.125 0.000 1.107 134 I CA 1.415 62.613 61.300 -0.169 0.000 1.373 134 I CB -0.919 36.988 38.000 -0.155 0.000 1.055 134 I HN 0.766 nan 8.210 nan 0.000 0.418 135 R N 0.735 121.174 120.500 -0.101 0.000 2.127 135 R HA -0.223 4.117 4.340 0.000 0.000 0.238 135 R C 1.391 177.643 176.300 -0.081 0.000 1.134 135 R CA 2.073 58.124 56.100 -0.081 0.000 0.975 135 R CB -0.242 30.015 30.300 -0.073 0.000 0.865 135 R HN 0.367 nan 8.270 nan 0.000 0.447 136 D N -0.016 120.333 120.400 -0.086 0.000 2.289 136 D HA -0.055 4.585 4.640 0.000 0.000 0.207 136 D C 1.655 177.903 176.300 -0.086 0.000 0.966 136 D CA 0.395 54.349 54.000 -0.077 0.000 0.868 136 D CB 0.153 40.912 40.800 -0.069 0.000 0.943 136 D HN 0.206 nan 8.370 nan 0.000 0.514 137 L N 0.129 121.284 121.223 -0.113 0.000 2.068 137 L HA 0.077 4.417 4.340 0.000 0.000 0.204 137 L C 0.662 177.482 176.870 -0.084 0.000 1.076 137 L CA 0.570 55.330 54.840 -0.133 0.000 0.753 137 L CB 0.071 41.985 42.059 -0.243 0.000 0.910 137 L HN -0.026 nan 8.230 nan 0.000 0.439 138 L N -0.058 121.122 121.223 -0.071 0.000 2.470 138 L HA 0.213 4.553 4.340 0.000 0.000 0.243 138 L C 0.468 177.299 176.870 -0.065 0.000 1.227 138 L CA -0.286 54.535 54.840 -0.033 0.000 0.824 138 L CB 0.033 42.071 42.059 -0.035 0.000 1.175 138 L HN 0.074 nan 8.230 nan 0.000 0.503 139 A N 0.377 123.145 122.820 -0.088 0.000 2.301 139 A HA 0.469 4.789 4.320 0.000 0.000 0.298 139 A C -0.380 177.115 177.584 -0.149 0.000 1.185 139 A CA -0.540 51.432 52.037 -0.110 0.000 0.830 139 A CB 0.901 19.834 19.000 -0.112 0.000 1.112 139 A HN 0.589 nan 8.150 nan 0.000 0.508 140 Q N 0.089 119.806 119.800 -0.138 0.000 2.500 140 Q HA 0.659 4.999 4.340 0.000 0.000 0.215 140 Q C 0.673 176.521 176.000 -0.255 0.000 1.062 140 Q CA 1.039 56.747 55.803 -0.159 0.000 0.996 140 Q CB 1.047 29.719 28.738 -0.110 0.000 1.239 140 Q HN 1.148 nan 8.270 nan 0.000 0.578 141 G N -0.720 107.913 108.800 -0.278 0.000 2.494 141 G HA2 0.694 4.654 3.960 0.000 0.000 0.308 141 G HA3 0.694 4.654 3.960 0.000 0.000 0.308 141 G C -1.565 173.197 174.900 -0.230 0.000 1.263 141 G CA -0.722 44.126 45.100 -0.419 0.000 0.840 141 G HN 0.423 nan 8.290 nan 0.000 0.479 142 R N -1.233 119.166 120.500 -0.170 0.000 3.513 142 R HA 0.525 4.865 4.340 0.000 0.000 0.243 142 R C -1.426 174.986 176.300 0.186 0.000 1.033 142 R CA -0.282 55.845 56.100 0.044 0.000 1.083 142 R CB 1.760 32.065 30.300 0.010 0.000 1.246 142 R HN 0.905 nan 8.270 nan 0.000 0.526 143 T N -1.049 113.637 114.554 0.220 0.000 2.742 143 T HA 0.484 4.834 4.350 0.000 0.000 0.282 143 T C 0.202 174.965 174.700 0.106 0.000 1.025 143 T CA 0.289 62.509 62.100 0.199 0.000 1.020 143 T CB 1.496 70.490 68.868 0.211 0.000 1.317 143 T HN 0.615 nan 8.240 nan 0.000 0.538 144 S N -0.394 115.352 115.700 0.077 0.000 2.728 144 S HA 0.280 4.750 4.470 0.000 0.000 0.257 144 S C 0.917 175.538 174.600 0.034 0.000 1.060 144 S CA 0.399 58.629 58.200 0.049 0.000 1.126 144 S CB -0.266 62.958 63.200 0.041 0.000 1.099 144 S HN 0.887 nan 8.310 nan 0.000 0.617 145 S N 2.013 117.732 115.700 0.031 0.000 2.632 145 S HA 0.393 4.863 4.470 0.000 0.000 0.267 145 S C 0.452 175.058 174.600 0.010 0.000 1.193 145 S CA -0.590 57.617 58.200 0.013 0.000 1.003 145 S CB 0.198 63.398 63.200 0.000 0.000 1.073 145 S HN 0.396 nan 8.310 nan 0.000 0.553 146 N N 0.220 118.920 118.700 0.001 0.000 2.184 146 N HA 0.415 5.155 4.740 0.000 0.000 0.206 146 N C -0.276 175.229 175.510 -0.009 0.000 1.151 146 N CA 0.246 53.296 53.050 0.000 0.000 0.878 146 N CB 1.011 39.499 38.487 0.002 0.000 1.014 146 N HN 0.772 nan 8.380 nan 0.000 0.512 147 A N 1.276 124.084 122.820 -0.021 0.000 2.583 147 A HA 0.573 4.893 4.320 0.000 0.000 0.292 147 A C -1.920 175.634 177.584 -0.050 0.000 1.045 147 A CA -0.786 51.231 52.037 -0.033 0.000 0.672 147 A CB 0.907 19.895 19.000 -0.021 0.000 1.283 147 A HN 0.084 nan 8.150 nan 0.000 0.419 148 L N -1.372 119.812 121.223 -0.065 0.000 2.482 148 L HA 0.774 5.114 4.340 0.000 0.000 0.263 148 L C -0.794 176.068 176.870 -0.013 0.000 0.957 148 L CA -0.686 54.114 54.840 -0.068 0.000 0.836 148 L CB 1.758 43.711 42.059 -0.177 0.000 1.324 148 L HN 0.828 nan 8.230 nan 0.000 0.406 149 E N 2.129 122.317 120.200 -0.019 0.000 2.283 149 E HA 0.656 5.006 4.350 0.000 0.000 0.267 149 E C -1.626 175.000 176.600 0.044 0.000 1.045 149 E CA -0.464 55.898 56.400 -0.065 0.000 0.884 149 E CB 1.733 31.384 29.700 -0.081 0.000 1.106 149 E HN 0.615 nan 8.360 nan 0.000 0.408 150 Y N -2.715 117.579 120.300 -0.009 0.000 2.624 150 Y HA 0.433 4.983 4.550 0.000 0.000 0.334 150 Y C -1.400 174.516 175.900 0.026 0.000 1.155 150 Y CA -1.439 56.662 58.100 0.001 0.000 1.046 150 Y CB 0.571 39.065 38.460 0.057 0.000 1.316 150 Y HN 0.277 nan 8.280 nan 0.000 0.457 151 V N 3.844 123.888 119.914 0.215 0.000 2.368 151 V HA 0.433 4.553 4.120 0.000 0.000 0.266 151 V C -0.002 176.305 176.094 0.355 0.000 1.045 151 V CA -0.529 61.887 62.300 0.193 0.000 0.899 151 V CB 0.517 32.410 31.823 0.117 0.000 1.006 151 V HN 0.852 nan 8.190 nan 0.000 0.470 152 R N 5.249 125.941 120.500 0.321 0.000 2.248 152 R HA 0.205 4.545 4.340 0.000 0.000 0.337 152 R C 0.103 176.532 176.300 0.215 0.000 1.085 152 R CA -0.190 56.114 56.100 0.341 0.000 0.934 152 R CB 0.265 30.726 30.300 0.269 0.000 1.034 152 R HN 0.779 nan 8.270 nan 0.000 0.465 153 E N 3.272 123.588 120.200 0.193 0.000 1.855 153 E HA -0.092 4.258 4.350 0.000 0.000 0.259 153 E C -0.705 175.835 176.600 -0.101 0.000 1.229 153 E CA 0.243 56.633 56.400 -0.017 0.000 1.042 153 E CB 0.224 29.935 29.700 0.018 0.000 1.079 153 E HN 0.423 nan 8.360 nan 0.000 0.434 154 E N 2.030 122.153 120.200 -0.127 0.000 1.833 154 E HA -0.007 4.343 4.350 0.000 0.000 0.258 154 E C -0.884 175.627 176.600 -0.147 0.000 1.257 154 E CA -0.019 56.322 56.400 -0.099 0.000 1.003 154 E CB 0.243 29.906 29.700 -0.061 0.000 1.068 154 E HN 0.170 nan 8.360 nan 0.000 0.422 155 V N 6.159 125.985 119.914 -0.146 0.000 2.455 155 V HA 0.208 4.328 4.120 0.000 0.000 0.273 155 V C -0.445 175.596 176.094 -0.088 0.000 1.045 155 V CA -0.351 61.860 62.300 -0.149 0.000 0.976 155 V CB 0.107 31.809 31.823 -0.202 0.000 0.993 155 V HN 0.539 nan 8.190 nan 0.000 0.475 156 F N 5.300 125.159 119.950 -0.153 0.000 2.384 156 F HA 0.406 4.933 4.527 0.000 0.000 0.338 156 F C 1.331 177.062 175.800 -0.116 0.000 1.103 156 F CA -0.206 57.723 58.000 -0.118 0.000 1.157 156 F CB 1.523 40.462 39.000 -0.103 0.000 1.167 156 F HN 0.637 nan 8.300 nan 0.000 0.529 157 T N 2.258 116.626 114.554 -0.311 0.000 4.309 157 T HA 0.166 4.516 4.350 0.000 0.000 0.242 157 T C -0.183 174.698 174.700 0.301 0.000 1.142 157 T CA -0.776 61.260 62.100 -0.106 0.000 1.042 157 T CB -1.554 67.155 68.868 -0.264 0.000 1.366 157 T HN 0.617 nan 8.240 nan 0.000 0.942 158 N N 0.857 119.896 118.700 0.566 0.000 2.515 158 N HA 0.522 5.262 4.740 0.000 0.000 0.279 158 N C 0.487 176.062 175.510 0.108 0.000 1.164 158 N CA -1.133 52.139 53.050 0.370 0.000 0.982 158 N CB 1.000 39.521 38.487 0.057 0.000 1.170 158 N HN 0.396 nan 8.380 nan 0.000 0.474 159 A N 1.793 124.636 122.820 0.039 0.000 2.454 159 A HA 0.054 4.374 4.320 0.000 0.000 0.256 159 A C -0.850 176.732 177.584 -0.004 0.000 1.132 159 A CA -0.768 51.276 52.037 0.012 0.000 0.810 159 A CB -0.593 18.401 19.000 -0.011 0.000 1.083 159 A HN 0.721 nan 8.150 nan 0.000 0.516 160 P HA -0.063 nan 4.420 nan 0.000 0.226 160 P C 0.956 178.247 177.300 -0.015 0.000 1.146 160 P CA 1.444 64.540 63.100 -0.006 0.000 0.773 160 P CB -0.334 31.366 31.700 -0.000 0.000 0.772 161 G N -0.041 108.743 108.800 -0.026 0.000 2.489 161 G HA2 0.065 4.025 3.960 0.000 0.000 0.271 161 G HA3 0.065 4.025 3.960 0.000 0.000 0.271 161 G C -0.146 174.729 174.900 -0.041 0.000 1.427 161 G CA -0.289 44.791 45.100 -0.034 0.000 1.057 161 G HN -0.003 nan 8.290 nan 0.000 0.532 173 D N 2.798 123.142 120.400 -0.093 0.000 2.400 173 D HA 0.269 4.909 4.640 0.000 0.000 0.238 173 D C 1.010 177.255 176.300 -0.092 0.000 1.157 173 D CA -0.222 53.730 54.000 -0.080 0.000 0.889 173 D CB 0.639 41.396 40.800 -0.071 0.000 1.199 173 D HN 0.571 nan 8.370 nan 0.000 0.436 174 I N -0.101 120.388 120.570 -0.134 0.000 2.713 174 I HA 0.464 4.634 4.170 0.000 0.000 0.300 174 I C -0.202 175.718 176.117 -0.328 0.000 1.009 174 I CA -0.278 60.883 61.300 -0.231 0.000 1.305 174 I CB 0.550 38.348 38.000 -0.336 0.000 1.430 174 I HN 0.266 nan 8.210 nan 0.000 0.546 175 T N 3.856 118.172 114.554 -0.397 0.000 2.910 175 T HA 0.728 5.078 4.350 0.000 0.000 0.287 175 T C -0.930 173.403 174.700 -0.611 0.000 1.050 175 T CA -0.130 61.760 62.100 -0.350 0.000 1.011 175 T CB 1.459 70.263 68.868 -0.107 0.000 1.195 175 T HN 0.438 nan 8.240 nan 0.000 0.540 176 F N 0.490 120.447 119.950 0.012 0.000 2.565 176 F HA 0.645 5.172 4.527 0.000 0.000 0.313 176 F C 0.186 175.991 175.800 0.008 0.000 1.091 176 F CA -0.773 57.235 58.000 0.013 0.000 0.915 176 F CB 2.349 41.351 39.000 0.004 0.000 1.208 176 F HN 0.368 nan 8.300 nan 0.000 0.453 177 S N 1.184 117.002 115.700 0.198 0.000 2.557 177 S HA 0.330 4.800 4.470 0.000 0.000 0.291 177 S C -0.644 173.983 174.600 0.046 0.000 1.116 177 S CA -0.948 57.307 58.200 0.092 0.000 0.992 177 S CB 1.694 64.927 63.200 0.055 0.000 1.028 177 S HN 0.509 nan 8.310 nan 0.000 0.484 178 K N 3.200 123.600 120.400 0.001 0.000 2.121 178 K HA 0.135 4.455 4.320 0.000 0.000 0.235 178 K C 0.338 176.859 176.600 -0.130 0.000 1.200 178 K CA 0.076 56.330 56.287 -0.056 0.000 1.115 178 K CB -0.105 32.368 32.500 -0.044 0.000 1.474 178 K HN 0.427 nan 8.250 nan 0.000 0.295 179 Q N 0.559 120.211 119.800 -0.247 0.000 2.298 179 Q HA 0.512 4.852 4.340 0.000 0.000 0.181 179 Q C -0.228 175.401 176.000 -0.618 0.000 1.004 179 Q CA -0.456 55.106 55.803 -0.402 0.000 1.050 179 Q CB 1.405 29.872 28.738 -0.451 0.000 1.254 179 Q HN 0.460 nan 8.270 nan 0.000 0.531 180 T N -0.699 113.450 114.554 -0.675 0.000 2.733 180 T HA 0.657 5.007 4.350 0.000 0.000 0.312 180 T C -1.717 172.933 174.700 -0.084 0.000 1.590 180 T CA -0.591 61.253 62.100 -0.428 0.000 1.005 180 T CB 1.616 70.376 68.868 -0.180 0.000 1.528 180 T HN 0.615 nan 8.240 nan 0.000 0.496 181 A N 1.830 124.723 122.820 0.122 0.000 2.359 181 A HA 0.765 5.085 4.320 0.000 0.000 0.303 181 A C -0.069 177.535 177.584 0.033 0.000 1.066 181 A CA -0.793 51.340 52.037 0.159 0.000 0.730 181 A CB 0.849 19.980 19.000 0.218 0.000 1.211 181 A HN 0.667 nan 8.150 nan 0.000 0.439 182 N N -0.060 118.655 118.700 0.026 0.000 2.332 182 N HA 0.458 5.198 4.740 0.000 0.000 0.285 182 N C -0.655 174.854 175.510 -0.000 0.000 1.292 182 N CA 0.023 53.077 53.050 0.006 0.000 0.947 182 N CB 0.652 39.147 38.487 0.012 0.000 1.084 182 N HN 0.365 nan 8.380 nan 0.000 0.529 183 V N 1.096 121.013 119.914 0.004 0.000 2.498 183 V HA 0.180 4.300 4.120 0.000 0.000 0.283 183 V C -0.378 175.725 176.094 0.015 0.000 1.015 183 V CA -0.812 61.493 62.300 0.008 0.000 0.867 183 V CB 1.390 33.218 31.823 0.007 0.000 1.025 183 V HN 0.413 nan 8.190 nan 0.000 0.441 184 K N 2.075 122.487 120.400 0.019 0.000 2.090 184 K HA 0.654 4.974 4.320 0.000 0.000 0.250 184 K C 0.393 177.008 176.600 0.025 0.000 1.004 184 K CA -0.420 55.880 56.287 0.022 0.000 0.919 184 K CB 1.471 33.986 32.500 0.025 0.000 1.045 184 K HN 0.738 nan 8.250 nan 0.000 0.471 185 T N -0.986 113.584 114.554 0.027 0.000 2.912 185 T HA 0.448 4.798 4.350 0.000 0.000 0.326 185 T C 0.187 174.911 174.700 0.040 0.000 1.080 185 T CA -0.851 61.267 62.100 0.030 0.000 1.000 185 T CB 0.011 68.894 68.868 0.025 0.000 1.008 185 T HN 0.169 nan 8.240 nan 0.000 0.473 186 I N 2.391 122.988 120.570 0.045 0.000 2.577 186 I HA 0.842 5.012 4.170 0.000 0.000 0.300 186 I C 0.527 176.690 176.117 0.077 0.000 0.990 186 I CA -0.884 60.453 61.300 0.061 0.000 1.283 186 I CB 1.121 39.151 38.000 0.050 0.000 1.411 186 I HN 0.977 nan 8.210 nan 0.000 0.515 187 A N 3.609 126.498 122.820 0.116 0.000 2.605 187 A HA 0.579 4.899 4.320 0.000 0.000 0.294 187 A C -1.657 176.073 177.584 0.243 0.000 1.062 187 A CA -0.509 51.618 52.037 0.149 0.000 0.682 187 A CB 1.366 20.441 19.000 0.126 0.000 1.278 187 A HN 0.786 nan 8.150 nan 0.000 0.410 188 H N 1.293 120.429 119.070 0.110 0.000 2.492 188 H HA 0.774 5.330 4.556 0.000 0.000 0.345 188 H C -1.034 174.380 175.328 0.144 0.000 1.136 188 H CA -0.503 55.585 56.048 0.066 0.000 1.202 188 H CB 0.917 30.665 29.762 -0.024 0.000 1.524 188 H HN 0.786 nan 8.280 nan 0.000 0.506 189 W N 4.646 125.591 121.300 -0.593 0.000 3.022 189 W HA 0.575 5.235 4.660 0.000 0.000 0.335 189 W C -1.919 174.297 176.519 -0.506 0.000 1.133 189 W CA -1.360 55.733 57.345 -0.420 0.000 1.219 189 W CB 0.395 29.735 29.460 -0.201 0.000 1.409 189 W HN 0.619 nan 8.180 nan 0.000 0.507 190 V N 0.790 120.613 119.914 -0.152 0.000 2.637 190 V HA 0.240 4.360 4.120 0.000 0.000 0.274 190 V C -0.132 175.973 176.094 0.019 0.000 1.004 190 V CA -0.910 61.297 62.300 -0.154 0.000 0.894 190 V CB 0.756 32.456 31.823 -0.205 0.000 1.046 190 V HN 0.682 nan 8.190 nan 0.000 0.467 191 Q N 3.794 123.681 119.800 0.145 0.000 2.315 191 Q HA 0.676 5.016 4.340 0.000 0.000 0.289 191 Q C 0.125 176.176 176.000 0.086 0.000 1.044 191 Q CA 0.553 56.430 55.803 0.124 0.000 0.920 191 Q CB 1.373 30.209 28.738 0.162 0.000 1.214 191 Q HN 1.259 nan 8.270 nan 0.000 0.392 192 A N 2.394 125.259 122.820 0.075 0.000 2.548 192 A HA 0.715 5.035 4.320 0.000 0.000 0.262 192 A C -0.869 176.770 177.584 0.091 0.000 1.271 192 A CA -0.516 51.582 52.037 0.102 0.000 0.839 192 A CB 1.737 20.805 19.000 0.114 0.000 1.381 192 A HN 0.735 nan 8.150 nan 0.000 0.468 193 S N -0.084 115.676 115.700 0.099 0.000 2.549 193 S HA 0.509 4.979 4.470 0.000 0.000 0.297 193 S C -0.082 174.560 174.600 0.070 0.000 1.115 193 S CA -0.795 57.451 58.200 0.077 0.000 1.059 193 S CB 0.468 63.709 63.200 0.067 0.000 1.046 193 S HN 0.573 nan 8.310 nan 0.000 0.506 194 R N 2.599 123.136 120.500 0.061 0.000 2.705 194 R HA 0.002 4.342 4.340 0.000 0.000 0.264 194 R C 0.855 177.184 176.300 0.049 0.000 0.988 194 R CA 0.553 56.686 56.100 0.055 0.000 1.103 194 R CB -0.397 29.935 30.300 0.054 0.000 0.950 194 R HN 0.891 nan 8.270 nan 0.000 0.427 195 Q N -0.778 119.049 119.800 0.045 0.000 2.284 195 Q HA -0.192 4.148 4.340 0.000 0.000 0.205 195 Q C 1.296 177.321 176.000 0.042 0.000 0.682 195 Q CA 1.264 57.090 55.803 0.039 0.000 1.401 195 Q CB -1.817 26.942 28.738 0.035 0.000 1.643 195 Q HN 0.543 nan 8.270 nan 0.000 0.717 196 V N 0.706 120.652 119.914 0.053 0.000 2.764 196 V HA -0.346 3.774 4.120 0.000 0.000 0.261 196 V C 2.443 178.570 176.094 0.055 0.000 1.108 196 V CA 2.127 64.466 62.300 0.065 0.000 1.129 196 V CB -0.654 31.225 31.823 0.094 0.000 0.701 196 V HN 0.361 nan 8.190 nan 0.000 0.495 197 M N 0.403 120.031 119.600 0.046 0.000 2.151 197 M HA -0.270 4.210 4.480 0.000 0.000 0.256 197 M C 1.868 178.187 176.300 0.031 0.000 1.072 197 M CA 2.217 57.539 55.300 0.037 0.000 1.090 197 M CB -1.495 31.123 32.600 0.029 0.000 1.294 197 M HN 0.363 nan 8.290 nan 0.000 0.415 198 D N 0.126 120.543 120.400 0.028 0.000 2.277 198 D HA -0.110 4.530 4.640 0.000 0.000 0.208 198 D C 1.573 177.887 176.300 0.022 0.000 0.962 198 D CA 0.989 55.003 54.000 0.023 0.000 0.865 198 D CB -0.385 40.426 40.800 0.020 0.000 0.939 198 D HN 0.443 nan 8.370 nan 0.000 0.510 199 D N 0.806 121.221 120.400 0.025 0.000 2.154 199 D HA -0.168 4.472 4.640 0.000 0.000 0.190 199 D C 0.562 176.874 176.300 0.020 0.000 1.003 199 D CA 2.224 56.237 54.000 0.022 0.000 0.849 199 D CB 0.143 40.958 40.800 0.025 0.000 0.942 199 D HN 0.171 nan 8.370 nan 0.000 0.446 200 A N -2.386 120.449 122.820 0.026 0.000 2.341 200 A HA 0.327 4.647 4.320 0.000 0.000 0.285 200 A C -2.498 175.105 177.584 0.032 0.000 1.005 200 A CA -0.196 51.856 52.037 0.024 0.000 0.546 200 A CB -0.622 18.389 19.000 0.018 0.000 1.546 200 A HN 0.012 nan 8.150 nan 0.000 0.670 201 P HA 0.106 nan 4.420 nan 0.000 0.253 201 P C 1.147 178.476 177.300 0.048 0.000 1.281 201 P CA 0.358 63.480 63.100 0.037 0.000 0.792 201 P CB 0.034 31.752 31.700 0.029 0.000 1.193 202 M N -0.950 118.678 119.600 0.047 0.000 2.229 202 M HA -0.052 4.428 4.480 0.000 0.000 0.264 202 M C 1.752 178.115 176.300 0.105 0.000 1.063 202 M CA 0.999 56.331 55.300 0.053 0.000 1.114 202 M CB -1.649 30.966 32.600 0.026 0.000 1.387 202 M HN 0.042 nan 8.290 nan 0.000 0.420 203 L N 0.762 122.046 121.223 0.101 0.000 2.089 203 L HA -0.243 4.097 4.340 0.000 0.000 0.213 203 L C 2.302 179.242 176.870 0.117 0.000 1.079 203 L CA 2.031 56.948 54.840 0.128 0.000 0.758 203 L CB -1.154 40.953 42.059 0.080 0.000 0.891 203 L HN 0.289 nan 8.230 nan 0.000 0.433 204 Q N -0.083 119.766 119.800 0.082 0.000 1.975 204 Q HA -0.204 4.136 4.340 0.000 0.000 0.205 204 Q C 2.553 178.603 176.000 0.082 0.000 0.990 204 Q CA 2.869 58.712 55.803 0.068 0.000 0.845 204 Q CB -0.588 28.178 28.738 0.047 0.000 0.913 204 Q HN 0.790 nan 8.270 nan 0.000 0.420 205 S N -0.915 114.838 115.700 0.088 0.000 2.355 205 S HA -0.209 4.261 4.470 0.000 0.000 0.222 205 S C 2.046 176.742 174.600 0.160 0.000 1.031 205 S CA 1.054 59.308 58.200 0.091 0.000 0.993 205 S CB -1.196 62.040 63.200 0.059 0.000 0.859 205 S HN 0.579 nan 8.310 nan 0.000 0.453 206 Y N 2.204 122.511 120.300 0.011 0.000 2.062 206 Y HA -0.316 4.234 4.550 0.000 0.000 0.273 206 Y C 2.148 178.064 175.900 0.027 0.000 1.206 206 Y CA 1.890 59.999 58.100 0.015 0.000 1.125 206 Y CB -0.386 38.085 38.460 0.018 0.000 0.951 206 Y HN 0.284 nan 8.280 nan 0.000 0.501 207 I N 0.522 121.165 120.570 0.121 0.000 2.045 207 I HA -0.427 3.743 4.170 0.000 0.000 0.233 207 I C 2.023 178.171 176.117 0.051 0.000 1.048 207 I CA 2.049 63.356 61.300 0.012 0.000 1.313 207 I CB -0.919 37.092 38.000 0.018 0.000 1.043 207 I HN 0.379 nan 8.210 nan 0.000 0.393 208 N N 0.961 119.698 118.700 0.062 0.000 2.020 208 N HA -0.257 4.483 4.740 0.000 0.000 0.200 208 N C 1.552 177.106 175.510 0.073 0.000 1.054 208 N CA 2.278 55.363 53.050 0.059 0.000 0.874 208 N CB -0.515 38.003 38.487 0.051 0.000 1.075 208 N HN 0.392 nan 8.380 nan 0.000 0.446 209 N N 0.488 119.233 118.700 0.075 0.000 2.022 209 N HA -0.043 4.697 4.740 0.000 0.000 0.194 209 N C 1.811 177.365 175.510 0.073 0.000 1.057 209 N CA 0.730 53.815 53.050 0.058 0.000 0.849 209 N CB 0.007 38.512 38.487 0.031 0.000 1.044 209 N HN 0.125 nan 8.380 nan 0.000 0.424 210 R N 0.443 121.025 120.500 0.136 0.000 2.127 210 R HA -0.067 4.273 4.340 0.000 0.000 0.238 210 R C 1.845 178.232 176.300 0.145 0.000 1.134 210 R CA 0.682 56.885 56.100 0.172 0.000 0.975 210 R CB -0.613 29.939 30.300 0.420 0.000 0.865 210 R HN 0.273 nan 8.270 nan 0.000 0.447 211 L N 0.181 121.467 121.223 0.105 0.000 2.102 211 L HA -0.025 4.315 4.340 0.000 0.000 0.202 211 L C 2.056 179.005 176.870 0.131 0.000 1.076 211 L CA 1.474 56.372 54.840 0.097 0.000 0.761 211 L CB -0.663 41.411 42.059 0.026 0.000 0.921 211 L HN -0.010 nan 8.230 nan 0.000 0.444 212 M N -1.236 118.431 119.600 0.112 0.000 2.084 212 M HA -0.267 4.213 4.480 0.000 0.000 0.259 212 M C 2.329 178.686 176.300 0.095 0.000 1.072 212 M CA 1.681 57.038 55.300 0.095 0.000 1.107 212 M CB -1.715 30.948 32.600 0.104 0.000 1.299 212 M HN 0.200 nan 8.290 nan 0.000 0.413 213 Y N 0.924 121.204 120.300 -0.034 0.000 2.132 213 Y HA -0.260 4.290 4.550 0.000 0.000 0.280 213 Y C 2.431 178.227 175.900 -0.174 0.000 1.193 213 Y CA 2.013 60.070 58.100 -0.073 0.000 1.157 213 Y CB -1.055 37.376 38.460 -0.048 0.000 0.966 213 Y HN 0.369 nan 8.280 nan 0.000 0.511 214 G N -0.592 108.155 108.800 -0.090 0.000 2.432 214 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 214 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 214 G C 1.754 176.300 174.900 -0.590 0.000 1.135 214 G CA 0.798 45.451 45.100 -0.744 0.000 0.767 214 G HN 0.472 nan 8.290 nan 0.000 0.550 215 L N 0.459 121.586 121.223 -0.160 0.000 1.948 215 L HA -0.006 4.334 4.340 0.000 0.000 0.212 215 L C 3.189 179.990 176.870 -0.115 0.000 1.074 215 L CA 1.868 56.677 54.840 -0.052 0.000 0.753 215 L CB -0.523 41.550 42.059 0.022 0.000 0.888 215 L HN 0.291 nan 8.230 nan 0.000 0.432 216 A N 0.042 122.787 122.820 -0.126 0.000 1.877 216 A HA -0.215 4.105 4.320 0.000 0.000 0.216 216 A C 2.157 179.612 177.584 -0.215 0.000 1.186 216 A CA 1.598 53.545 52.037 -0.150 0.000 0.620 216 A CB -0.997 17.900 19.000 -0.171 0.000 0.822 216 A HN 0.547 nan 8.150 nan 0.000 0.443 217 L N 0.349 121.377 121.223 -0.325 0.000 1.941 217 L HA -0.264 4.076 4.340 0.000 0.000 0.224 217 L C 2.222 178.969 176.870 -0.206 0.000 1.081 217 L CA 2.946 57.596 54.840 -0.316 0.000 0.784 217 L CB -1.342 40.508 42.059 -0.347 0.000 0.894 217 L HN 0.565 nan 8.230 nan 0.000 0.436 218 K N -0.400 119.872 120.400 -0.213 0.000 2.127 218 K HA -0.287 4.033 4.320 0.000 0.000 0.208 218 K C 2.059 178.615 176.600 -0.074 0.000 1.047 218 K CA 2.141 58.352 56.287 -0.127 0.000 0.927 218 K CB -0.239 32.199 32.500 -0.103 0.000 0.716 218 K HN 0.569 nan 8.250 nan 0.000 0.450 219 E N 0.790 120.944 120.200 -0.077 0.000 2.058 219 E HA -0.286 4.064 4.350 0.000 0.000 0.194 219 E C 1.866 178.431 176.600 -0.057 0.000 0.997 219 E CA 1.660 58.030 56.400 -0.049 0.000 0.801 219 E CB -0.117 29.552 29.700 -0.053 0.000 0.746 219 E HN 0.415 nan 8.360 nan 0.000 0.450 220 E N -0.541 119.606 120.200 -0.089 0.000 2.284 220 E HA -0.191 4.159 4.350 0.000 0.000 0.200 220 E C 1.757 178.318 176.600 -0.064 0.000 1.008 220 E CA 1.060 57.406 56.400 -0.089 0.000 0.829 220 E CB -0.264 29.362 29.700 -0.123 0.000 0.744 220 E HN 0.423 nan 8.360 nan 0.000 0.491 221 G N 0.378 109.146 108.800 -0.053 0.000 2.424 221 G HA2 -0.256 3.704 3.960 0.000 0.000 0.214 221 G HA3 -0.256 3.704 3.960 0.000 0.000 0.214 221 G C 1.459 176.352 174.900 -0.012 0.000 1.202 221 G CA 0.423 45.504 45.100 -0.031 0.000 0.793 221 G HN 0.169 nan 8.290 nan 0.000 0.534 222 Q N 0.309 120.107 119.800 -0.003 0.000 2.112 222 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 222 Q C 2.774 178.782 176.000 0.013 0.000 0.987 222 Q CA 0.962 56.772 55.803 0.011 0.000 0.858 222 Q CB -0.548 28.200 28.738 0.016 0.000 0.905 222 Q HN 0.519 nan 8.270 nan 0.000 0.420 223 L N 0.062 121.284 121.223 -0.001 0.000 2.017 223 L HA -0.191 4.149 4.340 0.000 0.000 0.208 223 L C 2.426 179.310 176.870 0.023 0.000 1.073 223 L CA 0.740 55.582 54.840 0.003 0.000 0.745 223 L CB -0.685 41.361 42.059 -0.022 0.000 0.894 223 L HN 0.244 nan 8.230 nan 0.000 0.432 224 L N 0.574 121.799 121.223 0.003 0.000 1.937 224 L HA -0.086 4.254 4.340 0.000 0.000 0.213 224 L C 0.766 177.654 176.870 0.029 0.000 1.077 224 L CA 1.884 56.729 54.840 0.009 0.000 0.758 224 L CB -0.795 41.251 42.059 -0.022 0.000 0.888 224 L HN 0.543 nan 8.230 nan 0.000 0.433 225 N N -0.299 118.411 118.700 0.017 0.000 2.249 225 N HA 0.478 5.218 4.740 0.000 0.000 0.296 225 N C -0.659 174.866 175.510 0.026 0.000 1.051 225 N CA -0.125 52.938 53.050 0.022 0.000 0.815 225 N CB 2.324 40.816 38.487 0.008 0.000 1.487 225 N HN 0.237 nan 8.380 nan 0.000 0.475 226 G N 0.321 109.141 108.800 0.034 0.000 2.733 226 G HA2 0.321 4.281 3.960 0.000 0.000 0.297 226 G HA3 0.321 4.281 3.960 0.000 0.000 0.297 226 G C -0.644 174.277 174.900 0.034 0.000 1.422 226 G CA -0.669 44.452 45.100 0.035 0.000 0.942 226 G HN 0.414 nan 8.290 nan 0.000 0.510 227 D N 0.436 120.854 120.400 0.030 0.000 2.351 227 D HA 0.152 4.792 4.640 0.000 0.000 0.216 227 D C 2.176 178.495 176.300 0.031 0.000 0.968 227 D CA 1.618 55.634 54.000 0.027 0.000 0.899 227 D CB 0.113 40.927 40.800 0.024 0.000 0.907 227 D HN 1.072 nan 8.370 nan 0.000 0.514 228 G N 0.565 109.389 108.800 0.040 0.000 2.200 228 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 228 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 228 G C 0.548 175.470 174.900 0.036 0.000 0.993 228 G CA 1.164 46.291 45.100 0.046 0.000 0.701 228 G HN 0.526 nan 8.290 nan 0.000 0.524 229 T N -3.601 110.970 114.554 0.029 0.000 2.932 229 T HA 0.816 5.166 4.350 0.000 0.000 0.289 229 T C 1.584 176.298 174.700 0.023 0.000 1.039 229 T CA 0.561 62.675 62.100 0.023 0.000 1.024 229 T CB 2.110 70.989 68.868 0.020 0.000 1.090 229 T HN 1.991 nan 8.240 nan 0.000 0.496 230 G N 2.200 111.011 108.800 0.018 0.000 2.698 230 G HA2 -0.329 3.631 3.960 0.000 0.000 0.337 230 G HA3 -0.329 3.631 3.960 0.000 0.000 0.337 230 G C 0.309 175.221 174.900 0.019 0.000 1.196 230 G CA 0.868 45.979 45.100 0.017 0.000 0.965 230 G HN 0.792 nan 8.290 nan 0.000 0.550 231 D N 1.943 122.357 120.400 0.023 0.000 2.395 231 D HA 0.184 4.824 4.640 0.000 0.000 0.213 231 D C 0.626 176.945 176.300 0.031 0.000 1.110 231 D CA -0.080 53.935 54.000 0.026 0.000 0.835 231 D CB -0.144 40.673 40.800 0.027 0.000 0.965 231 D HN 0.533 nan 8.370 nan 0.000 0.505 232 N N 0.884 119.602 118.700 0.031 0.000 2.472 232 N HA 0.237 4.977 4.740 0.000 0.000 0.277 232 N C -0.096 175.436 175.510 0.037 0.000 1.081 232 N CA -0.366 52.705 53.050 0.034 0.000 0.973 232 N CB 1.690 40.197 38.487 0.033 0.000 1.105 232 N HN -0.076 nan 8.380 nan 0.000 0.470 233 L N 1.210 122.456 121.223 0.038 0.000 2.453 233 L HA 0.113 4.453 4.340 0.000 0.000 0.261 233 L C 1.069 177.976 176.870 0.062 0.000 1.179 233 L CA -0.199 54.667 54.840 0.043 0.000 0.813 233 L CB 0.433 42.511 42.059 0.032 0.000 1.110 233 L HN 0.542 nan 8.230 nan 0.000 0.466 234 E N 1.146 121.398 120.200 0.088 0.000 1.858 234 E HA 0.110 4.460 4.350 0.000 0.000 0.278 234 E C 0.354 177.073 176.600 0.198 0.000 1.172 234 E CA -0.342 56.143 56.400 0.141 0.000 1.127 234 E CB 0.057 29.878 29.700 0.203 0.000 1.084 234 E HN 0.654 nan 8.360 nan 0.000 0.455 235 G N 2.378 111.252 108.800 0.123 0.000 2.647 235 G HA2 -0.120 3.840 3.960 0.000 0.000 0.234 235 G HA3 -0.120 3.840 3.960 0.000 0.000 0.234 235 G C 1.002 175.993 174.900 0.152 0.000 1.252 235 G CA -0.480 44.691 45.100 0.118 0.000 0.846 235 G HN 0.597 nan 8.290 nan 0.000 0.589 236 L N 0.853 122.170 121.223 0.157 0.000 2.043 236 L HA -0.210 4.130 4.340 0.000 0.000 0.212 236 L C 2.727 179.596 176.870 -0.003 0.000 1.075 236 L CA 1.805 56.719 54.840 0.124 0.000 0.752 236 L CB -0.455 41.713 42.059 0.182 0.000 0.891 236 L HN 0.673 nan 8.230 nan 0.000 0.432 237 N N -0.225 118.481 118.700 0.009 0.000 2.223 237 N HA -0.214 4.526 4.740 0.000 0.000 0.185 237 N C 1.816 177.303 175.510 -0.039 0.000 1.016 237 N CA 0.600 53.635 53.050 -0.026 0.000 0.863 237 N CB -0.045 38.432 38.487 -0.016 0.000 0.983 237 N HN 0.141 nan 8.380 nan 0.000 0.429 238 K N 1.561 121.949 120.400 -0.020 0.000 2.032 238 K HA -0.116 4.204 4.320 0.000 0.000 0.209 238 K C 1.848 178.408 176.600 -0.067 0.000 1.048 238 K CA 1.387 57.660 56.287 -0.024 0.000 0.927 238 K CB -0.498 32.008 32.500 0.011 0.000 0.712 238 K HN 0.220 nan 8.250 nan 0.000 0.441 239 V N -2.356 117.477 119.914 -0.136 0.000 3.174 239 V HA 0.417 4.537 4.120 0.000 0.000 0.254 239 V C 0.966 176.942 176.094 -0.196 0.000 1.120 239 V CA 0.140 62.316 62.300 -0.207 0.000 1.114 239 V CB -0.956 30.608 31.823 -0.432 0.000 0.756 239 V HN 0.231 nan 8.190 nan 0.000 0.467 240 A N 1.537 124.254 122.820 -0.172 0.000 2.613 240 A HA 0.309 4.629 4.320 0.000 0.000 0.230 240 A C 0.667 178.176 177.584 -0.125 0.000 1.051 240 A CA 1.097 53.046 52.037 -0.147 0.000 0.754 240 A CB -0.519 18.413 19.000 -0.112 0.000 0.979 240 A HN 0.573 nan 8.150 nan 0.000 0.510 241 T N 1.961 116.441 114.554 -0.124 0.000 2.845 241 T HA 0.520 4.870 4.350 0.000 0.000 0.288 241 T C 0.698 175.351 174.700 -0.078 0.000 0.980 241 T CA 0.392 62.427 62.100 -0.108 0.000 1.071 241 T CB 1.155 69.951 68.868 -0.120 0.000 0.941 241 T HN 1.186 nan 8.240 nan 0.000 0.487 242 A N 2.769 125.552 122.820 -0.062 0.000 2.531 242 A HA 0.206 4.526 4.320 0.000 0.000 0.236 242 A C -0.236 177.360 177.584 0.020 0.000 1.062 242 A CA -0.161 51.863 52.037 -0.023 0.000 0.760 242 A CB -0.317 18.667 19.000 -0.027 0.000 0.995 242 A HN 0.809 nan 8.150 nan 0.000 0.501 243 Y N 2.463 122.720 120.300 -0.072 0.000 2.436 243 Y HA 0.169 4.719 4.550 0.000 0.000 0.336 243 Y C 0.636 176.542 175.900 0.009 0.000 1.049 243 Y CA -0.675 57.408 58.100 -0.029 0.000 1.294 243 Y CB 0.419 38.885 38.460 0.011 0.000 1.179 243 Y HN 0.778 nan 8.280 nan 0.000 0.520 244 D N 4.033 124.128 120.400 -0.509 0.000 2.493 244 D HA -0.065 4.575 4.640 0.000 0.000 0.240 244 D C 0.334 176.240 176.300 -0.656 0.000 1.142 244 D CA 0.606 54.326 54.000 -0.467 0.000 0.872 244 D CB 1.390 41.982 40.800 -0.345 0.000 1.173 244 D HN 0.825 nan 8.370 nan 0.000 0.467 245 T N 1.546 115.910 114.554 -0.315 0.000 3.031 245 T HA -0.107 4.243 4.350 0.000 0.000 0.254 245 T C 1.850 176.447 174.700 -0.172 0.000 1.060 245 T CA 0.917 62.897 62.100 -0.200 0.000 1.135 245 T CB -0.045 68.783 68.868 -0.067 0.000 0.896 245 T HN 0.552 nan 8.240 nan 0.000 0.472 246 S N 1.789 117.392 115.700 -0.161 0.000 2.537 246 S HA 0.065 4.535 4.470 0.000 0.000 0.240 246 S C 1.725 176.229 174.600 -0.160 0.000 0.981 246 S CA 0.528 58.653 58.200 -0.124 0.000 0.948 246 S CB -0.803 62.340 63.200 -0.094 0.000 0.759 246 S HN 0.450 nan 8.310 nan 0.000 0.531 247 L N 0.228 121.304 121.223 -0.244 0.000 2.509 247 L HA 0.231 4.571 4.340 0.000 0.000 0.222 247 L C 0.180 176.787 176.870 -0.437 0.000 1.123 247 L CA -0.146 54.497 54.840 -0.328 0.000 0.856 247 L CB -0.504 41.352 42.059 -0.338 0.000 0.985 247 L HN 0.176 nan 8.230 nan 0.000 0.456 248 N N 1.433 119.994 118.700 -0.232 0.000 2.442 248 N HA 0.290 5.030 4.740 0.000 0.000 0.265 248 N C 0.231 175.696 175.510 -0.075 0.000 1.138 248 N CA 0.077 53.065 53.050 -0.103 0.000 0.956 248 N CB 1.263 39.766 38.487 0.026 0.000 1.067 248 N HN 0.107 nan 8.380 nan 0.000 0.474 249 A N 2.192 124.991 122.820 -0.034 0.000 2.372 249 A HA 0.236 4.556 4.320 0.000 0.000 0.271 249 A C 1.593 179.187 177.584 0.016 0.000 1.470 249 A CA -0.001 52.035 52.037 -0.002 0.000 0.827 249 A CB -0.488 18.533 19.000 0.035 0.000 1.405 249 A HN 0.616 nan 8.150 nan 0.000 0.536 250 T N -0.212 114.354 114.554 0.019 0.000 2.570 250 T HA 0.128 4.478 4.350 0.000 0.000 0.266 250 T C 1.226 175.941 174.700 0.024 0.000 1.071 250 T CA 2.817 64.928 62.100 0.020 0.000 1.172 250 T CB -0.670 68.210 68.868 0.021 0.000 0.864 250 T HN 2.192 nan 8.240 nan 0.000 0.421 251 G N 1.554 110.371 108.800 0.029 0.000 2.468 251 G HA2 0.050 4.010 3.960 0.000 0.000 0.143 251 G HA3 0.050 4.010 3.960 0.000 0.000 0.143 251 G C -0.969 173.961 174.900 0.051 0.000 1.065 251 G CA -0.214 44.907 45.100 0.035 0.000 0.776 251 G HN 0.480 nan 8.290 nan 0.000 0.486 252 D N -0.389 120.038 120.400 0.046 0.000 2.747 252 D HA 0.279 4.919 4.640 0.000 0.000 0.218 252 D C 0.240 176.548 176.300 0.012 0.000 1.230 252 D CA -0.220 53.811 54.000 0.052 0.000 0.774 252 D CB 1.040 41.908 40.800 0.114 0.000 1.667 252 D HN 0.076 nan 8.370 nan 0.000 0.499 253 T N 0.528 115.086 114.554 0.008 0.000 2.802 253 T HA 0.070 4.420 4.350 0.000 0.000 0.305 253 T C 1.547 176.192 174.700 -0.091 0.000 1.053 253 T CA -0.200 61.901 62.100 0.001 0.000 1.058 253 T CB 0.975 69.885 68.868 0.070 0.000 0.988 253 T HN 0.352 nan 8.240 nan 0.000 0.539 254 R N 0.207 120.647 120.500 -0.100 0.000 2.355 254 R HA -0.069 4.271 4.340 0.000 0.000 0.219 254 R C 1.805 177.850 176.300 -0.426 0.000 1.107 254 R CA 1.113 57.044 56.100 -0.282 0.000 1.021 254 R CB -0.347 29.905 30.300 -0.080 0.000 0.852 254 R HN 0.688 nan 8.270 nan 0.000 0.475 255 A N -0.350 122.366 122.820 -0.173 0.000 1.993 255 A HA 0.047 4.367 4.320 0.000 0.000 0.207 255 A C 1.337 178.792 177.584 -0.215 0.000 1.224 255 A CA 0.480 52.444 52.037 -0.122 0.000 0.749 255 A CB 0.073 19.140 19.000 0.112 0.000 0.884 255 A HN 0.269 nan 8.150 nan 0.000 0.467 256 D N 0.870 121.163 120.400 -0.178 0.000 2.172 256 D HA -0.208 4.432 4.640 0.000 0.000 0.196 256 D C 1.628 177.725 176.300 -0.339 0.000 0.999 256 D CA 1.515 55.358 54.000 -0.263 0.000 0.856 256 D CB -0.368 40.349 40.800 -0.138 0.000 0.934 256 D HN 0.547 nan 8.370 nan 0.000 0.453 257 I N 0.073 120.509 120.570 -0.224 0.000 2.118 257 I HA -0.307 3.863 4.170 0.000 0.000 0.241 257 I C 1.911 177.946 176.117 -0.135 0.000 1.070 257 I CA 0.862 62.107 61.300 -0.091 0.000 1.327 257 I CB -0.332 37.389 38.000 -0.464 0.000 1.034 257 I HN 0.019 nan 8.210 nan 0.000 0.405 258 I N 1.270 121.665 120.570 -0.292 0.000 2.163 258 I HA -0.285 3.885 4.170 0.000 0.000 0.243 258 I C 2.781 178.784 176.117 -0.191 0.000 1.085 258 I CA 1.788 63.000 61.300 -0.147 0.000 1.347 258 I CB -1.005 36.913 38.000 -0.136 0.000 1.044 258 I HN 0.171 nan 8.210 nan 0.000 0.408 259 A N 0.071 122.650 122.820 -0.403 0.000 1.927 259 A HA -0.301 4.019 4.320 0.000 0.000 0.220 259 A C 2.275 179.682 177.584 -0.295 0.000 1.185 259 A CA 2.230 53.926 52.037 -0.567 0.000 0.639 259 A CB -1.107 17.462 19.000 -0.719 0.000 0.820 259 A HN 0.538 nan 8.150 nan 0.000 0.451 260 H N -0.495 118.568 119.070 -0.012 0.000 2.353 260 H HA -0.019 4.537 4.556 0.000 0.000 0.300 260 H C 2.613 178.098 175.328 0.262 0.000 1.090 260 H CA 1.333 57.475 56.048 0.157 0.000 1.327 260 H CB -0.860 29.064 29.762 0.270 0.000 1.383 260 H HN 0.551 nan 8.280 nan 0.000 0.508 261 A N 1.449 124.486 122.820 0.362 0.000 1.869 261 A HA -0.205 4.115 4.320 0.000 0.000 0.218 261 A C 2.511 180.193 177.584 0.163 0.000 1.203 261 A CA 2.042 54.253 52.037 0.290 0.000 0.638 261 A CB -0.921 18.182 19.000 0.172 0.000 0.831 261 A HN 0.219 nan 8.150 nan 0.000 0.450 262 I N -1.619 118.995 120.570 0.073 0.000 2.181 262 I HA -0.312 3.858 4.170 0.000 0.000 0.247 262 I C 2.348 178.520 176.117 0.092 0.000 1.081 262 I CA 1.991 63.314 61.300 0.037 0.000 1.340 262 I CB -0.893 37.073 38.000 -0.057 0.000 1.036 262 I HN 0.570 nan 8.210 nan 0.000 0.417 263 Y N 1.096 121.404 120.300 0.013 0.000 2.114 263 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 263 Y C 2.716 178.642 175.900 0.043 0.000 1.143 263 Y CA 2.154 60.271 58.100 0.028 0.000 1.135 263 Y CB -0.774 37.713 38.460 0.045 0.000 0.980 263 Y HN 0.260 nan 8.280 nan 0.000 0.499 264 Q N -0.365 119.408 119.800 -0.045 0.000 2.308 264 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 264 Q C 1.966 177.880 176.000 -0.144 0.000 0.985 264 Q CA 1.851 57.565 55.803 -0.149 0.000 0.881 264 Q CB -0.123 28.643 28.738 0.047 0.000 0.917 264 Q HN 0.479 nan 8.270 nan 0.000 0.443 265 V N -0.043 119.830 119.914 -0.069 0.000 2.358 265 V HA -0.202 3.918 4.120 0.000 0.000 0.246 265 V C 2.080 178.141 176.094 -0.056 0.000 1.047 265 V CA 2.067 64.340 62.300 -0.045 0.000 1.035 265 V CB -0.716 31.107 31.823 -0.001 0.000 0.658 265 V HN 0.393 nan 8.190 nan 0.000 0.452 266 T N -0.492 114.005 114.554 -0.095 0.000 3.007 266 T HA -0.174 4.176 4.350 0.000 0.000 0.270 266 T C 1.630 176.236 174.700 -0.157 0.000 1.107 266 T CA 1.074 63.125 62.100 -0.082 0.000 1.118 266 T CB -0.267 68.562 68.868 -0.065 0.000 0.889 266 T HN 0.600 nan 8.240 nan 0.000 0.506 267 E N 1.629 121.679 120.200 -0.251 0.000 2.533 267 E HA -0.056 4.294 4.350 0.000 0.000 0.201 267 E C 1.083 177.586 176.600 -0.160 0.000 1.097 267 E CA 0.545 56.804 56.400 -0.235 0.000 0.887 267 E CB 0.051 29.588 29.700 -0.271 0.000 0.855 267 E HN 0.551 nan 8.360 nan 0.000 0.540 268 S N -0.747 114.866 115.700 -0.145 0.000 2.855 268 S HA 0.174 4.644 4.470 0.000 0.000 0.249 268 S C -0.075 174.372 174.600 -0.254 0.000 1.033 268 S CA -0.403 57.685 58.200 -0.186 0.000 1.038 268 S CB 0.198 63.290 63.200 -0.180 0.000 0.960 268 S HN 0.311 nan 8.310 nan 0.000 0.548 269 E N 0.184 120.297 120.200 -0.145 0.000 2.513 269 E HA -0.177 4.173 4.350 0.000 0.000 0.257 269 E C -0.750 175.867 176.600 0.028 0.000 1.098 269 E CA 0.712 57.052 56.400 -0.101 0.000 0.752 269 E CB -1.725 27.874 29.700 -0.169 0.000 1.324 269 E HN 0.758 nan 8.360 nan 0.000 0.403 270 F N -1.208 118.717 119.950 -0.041 0.000 2.675 270 F HA 0.463 4.990 4.527 0.000 0.000 0.324 270 F C 0.888 176.672 175.800 -0.027 0.000 1.106 270 F CA -1.174 56.807 58.000 -0.032 0.000 0.970 270 F CB 1.865 40.836 39.000 -0.048 0.000 1.385 270 F HN -0.121 nan 8.300 nan 0.000 0.489 271 S N 0.128 115.903 115.700 0.126 0.000 2.768 271 S HA 0.756 5.226 4.470 0.000 0.000 0.300 271 S C -0.754 173.858 174.600 0.021 0.000 1.122 271 S CA -0.841 57.388 58.200 0.048 0.000 0.995 271 S CB 1.611 64.808 63.200 -0.005 0.000 1.195 271 S HN 0.644 nan 8.310 nan 0.000 0.547 272 A N 0.766 123.601 122.820 0.026 0.000 2.249 272 A HA 0.603 4.923 4.320 0.000 0.000 0.314 272 A C 1.007 178.623 177.584 0.053 0.000 1.290 272 A CA -0.542 51.520 52.037 0.042 0.000 0.893 272 A CB 0.673 19.699 19.000 0.043 0.000 1.165 272 A HN 0.689 nan 8.150 nan 0.000 0.530 273 S N 2.448 118.211 115.700 0.106 0.000 2.362 273 S HA 0.356 4.826 4.470 0.000 0.000 0.221 273 S C 0.991 175.633 174.600 0.070 0.000 1.032 273 S CA 1.560 59.826 58.200 0.110 0.000 0.973 273 S CB -0.119 63.219 63.200 0.229 0.000 0.849 273 S HN 1.748 nan 8.310 nan 0.000 0.465 274 G N -0.108 108.752 108.800 0.100 0.000 2.428 274 G HA2 0.470 4.430 3.960 0.000 0.000 0.304 274 G HA3 0.470 4.430 3.960 0.000 0.000 0.304 274 G C -1.641 173.237 174.900 -0.038 0.000 1.303 274 G CA -0.399 44.680 45.100 -0.034 0.000 0.825 274 G HN 0.694 nan 8.290 nan 0.000 0.484 275 I N -2.199 118.293 120.570 -0.130 0.000 2.608 275 I HA 0.851 5.021 4.170 0.000 0.000 0.295 275 I C -1.129 174.861 176.117 -0.210 0.000 1.049 275 I CA -1.370 59.863 61.300 -0.111 0.000 1.063 275 I CB 2.313 40.265 38.000 -0.081 0.000 1.248 275 I HN 0.292 nan 8.210 nan 0.000 0.424 276 V N 6.454 126.274 119.914 -0.156 0.000 2.443 276 V HA 0.611 4.731 4.120 0.000 0.000 0.293 276 V C -0.045 175.994 176.094 -0.092 0.000 1.021 276 V CA -0.388 61.806 62.300 -0.176 0.000 0.848 276 V CB 1.413 33.117 31.823 -0.199 0.000 0.998 276 V HN 0.730 nan 8.190 nan 0.000 0.424 277 L N 1.408 122.558 121.223 -0.122 0.000 2.491 277 L HA 0.723 5.063 4.340 0.000 0.000 0.254 277 L C -0.397 176.435 176.870 -0.063 0.000 1.048 277 L CA -0.937 53.862 54.840 -0.068 0.000 0.855 277 L CB 2.035 44.068 42.059 -0.043 0.000 1.466 277 L HN 0.446 nan 8.230 nan 0.000 0.409 278 N N 1.037 119.718 118.700 -0.032 0.000 2.492 278 N HA 0.140 4.880 4.740 0.000 0.000 0.262 278 N C -1.948 173.606 175.510 0.074 0.000 1.202 278 N CA -1.061 51.993 53.050 0.006 0.000 0.926 278 N CB 1.628 40.114 38.487 -0.001 0.000 1.078 278 N HN 0.425 nan 8.380 nan 0.000 0.454 279 P HA -0.146 nan 4.420 nan 0.000 0.218 279 P C 1.201 178.664 177.300 0.272 0.000 1.146 279 P CA 1.255 64.467 63.100 0.186 0.000 0.813 279 P CB 0.206 32.007 31.700 0.168 0.000 0.778 280 R N -0.124 120.495 120.500 0.199 0.000 2.057 280 R HA -0.108 4.232 4.340 0.000 0.000 0.229 280 R C 1.799 178.261 176.300 0.269 0.000 1.136 280 R CA 1.644 57.872 56.100 0.213 0.000 0.952 280 R CB -0.676 29.694 30.300 0.117 0.000 0.848 280 R HN 0.077 nan 8.270 nan 0.000 0.430 281 D N -0.139 120.388 120.400 0.212 0.000 2.190 281 D HA -0.279 4.361 4.640 0.000 0.000 0.200 281 D C 1.545 178.083 176.300 0.396 0.000 0.992 281 D CA 1.143 55.288 54.000 0.242 0.000 0.854 281 D CB -0.409 40.471 40.800 0.133 0.000 0.936 281 D HN 0.489 nan 8.370 nan 0.000 0.462 282 W N 1.233 122.596 121.300 0.104 0.000 2.338 282 W HA -0.272 4.388 4.660 0.000 0.000 0.304 282 W C 2.417 179.028 176.519 0.154 0.000 1.212 282 W CA 0.901 58.276 57.345 0.051 0.000 1.264 282 W CB -0.107 29.264 29.460 -0.148 0.000 1.142 282 W HN 0.113 nan 8.180 nan 0.000 0.512 283 H N 1.118 120.329 119.070 0.235 0.000 2.290 283 H HA -0.189 4.367 4.556 0.000 0.000 0.298 283 H C 1.866 177.242 175.328 0.080 0.000 1.087 283 H CA 2.221 58.370 56.048 0.168 0.000 1.291 283 H CB -0.654 29.240 29.762 0.220 0.000 1.369 283 H HN 0.176 nan 8.280 nan 0.000 0.492 284 N N 0.699 119.636 118.700 0.394 0.000 2.149 284 N HA -0.134 4.606 4.740 0.000 0.000 0.188 284 N C 2.365 178.007 175.510 0.220 0.000 1.019 284 N CA 1.374 54.598 53.050 0.290 0.000 0.857 284 N CB -0.197 38.433 38.487 0.238 0.000 0.997 284 N HN 0.454 nan 8.380 nan 0.000 0.426 285 I N 1.240 121.974 120.570 0.272 0.000 2.133 285 I HA -0.210 3.960 4.170 0.000 0.000 0.238 285 I C 2.519 178.709 176.117 0.121 0.000 1.074 285 I CA 1.044 62.545 61.300 0.336 0.000 1.342 285 I CB -0.457 37.926 38.000 0.638 0.000 1.053 285 I HN 0.047 nan 8.210 nan 0.000 0.404 286 A N 1.115 123.796 122.820 -0.232 0.000 1.835 286 A HA -0.075 4.245 4.320 0.000 0.000 0.215 286 A C 1.394 178.790 177.584 -0.313 0.000 1.199 286 A CA 1.072 52.832 52.037 -0.463 0.000 0.615 286 A CB -0.775 17.721 19.000 -0.840 0.000 0.838 286 A HN 0.275 nan 8.150 nan 0.000 0.444 287 L N 0.681 121.754 121.223 -0.250 0.000 2.384 287 L HA 0.418 4.758 4.340 0.000 0.000 0.258 287 L C -0.384 176.547 176.870 0.100 0.000 1.266 287 L CA 0.729 55.536 54.840 -0.055 0.000 1.162 287 L CB -0.882 41.082 42.059 -0.158 0.000 1.375 287 L HN 0.443 nan 8.230 nan 0.000 0.420 288 L N 2.516 123.781 121.223 0.071 0.000 2.438 288 L HA 0.480 4.820 4.340 0.000 0.000 0.270 288 L C -0.659 176.167 176.870 -0.073 0.000 0.972 288 L CA -0.467 54.376 54.840 0.005 0.000 0.831 288 L CB 2.308 44.361 42.059 -0.010 0.000 1.273 288 L HN 0.397 nan 8.230 nan 0.000 0.405 289 K N 2.367 122.704 120.400 -0.105 0.000 2.346 289 K HA 0.462 4.782 4.320 0.000 0.000 0.238 289 K C -1.121 175.423 176.600 -0.093 0.000 1.039 289 K CA -0.916 55.273 56.287 -0.163 0.000 0.861 289 K CB 1.688 34.027 32.500 -0.268 0.000 1.278 289 K HN 0.664 nan 8.250 nan 0.000 0.460 290 D N -0.289 120.060 120.400 -0.086 0.000 2.496 290 D HA 0.041 4.681 4.640 0.000 0.000 0.283 290 D C 0.417 176.689 176.300 -0.047 0.000 1.214 290 D CA -0.343 53.630 54.000 -0.045 0.000 1.089 290 D CB 0.106 40.887 40.800 -0.031 0.000 1.141 290 D HN 0.318 nan 8.370 nan 0.000 0.580 291 N N -0.121 118.561 118.700 -0.030 0.000 2.258 291 N HA -0.120 4.620 4.740 0.000 0.000 0.187 291 N C 0.220 175.704 175.510 -0.044 0.000 1.012 291 N CA 1.051 54.084 53.050 -0.029 0.000 0.870 291 N CB 0.051 38.526 38.487 -0.019 0.000 0.977 291 N HN 0.516 nan 8.380 nan 0.000 0.434 292 E N -0.877 119.290 120.200 -0.056 0.000 2.259 292 E HA 0.464 4.814 4.350 0.000 0.000 0.257 292 E C 0.252 176.786 176.600 -0.111 0.000 0.998 292 E CA -0.810 55.547 56.400 -0.071 0.000 0.866 292 E CB 0.815 30.479 29.700 -0.060 0.000 1.220 292 E HN 0.016 nan 8.360 nan 0.000 0.415 293 G N 1.359 110.082 108.800 -0.130 0.000 2.915 293 G HA2 0.241 4.201 3.960 0.000 0.000 0.298 293 G HA3 0.241 4.201 3.960 0.000 0.000 0.298 293 G C -0.338 174.415 174.900 -0.244 0.000 0.837 293 G CA -0.171 44.806 45.100 -0.205 0.000 1.752 293 G HN 0.165 nan 8.290 nan 0.000 0.526 294 R N 1.204 121.544 120.500 -0.266 0.000 2.538 294 R HA 0.181 4.521 4.340 0.000 0.000 0.292 294 R C -1.495 174.654 176.300 -0.253 0.000 1.008 294 R CA -0.899 55.068 56.100 -0.222 0.000 0.896 294 R CB 1.899 32.130 30.300 -0.115 0.000 1.187 294 R HN 0.343 nan 8.270 nan 0.000 0.440 295 Y N 4.559 124.776 120.300 -0.139 0.000 2.640 295 Y HA 0.083 4.633 4.550 0.000 0.000 0.355 295 Y C 0.944 176.684 175.900 -0.267 0.000 1.088 295 Y CA -0.828 57.145 58.100 -0.211 0.000 1.443 295 Y CB 0.258 38.606 38.460 -0.187 0.000 1.224 295 Y HN 0.373 nan 8.280 nan 0.000 0.516 296 I N 2.873 123.303 120.570 -0.234 0.000 2.436 296 I HA 0.060 4.230 4.170 0.000 0.000 0.289 296 I C 0.761 176.369 176.117 -0.848 0.000 1.083 296 I CA -0.813 60.283 61.300 -0.340 0.000 1.372 296 I CB -1.376 36.461 38.000 -0.271 0.000 1.408 296 I HN 0.802 nan 8.210 nan 0.000 0.516 297 F N 3.099 123.010 119.950 -0.065 0.000 3.108 297 F HA -0.214 4.313 4.527 0.000 0.000 0.283 297 F C 0.484 176.225 175.800 -0.099 0.000 0.834 297 F CA 0.617 58.535 58.000 -0.136 0.000 0.990 297 F CB -2.156 36.686 39.000 -0.263 0.000 1.229 297 F HN 0.724 nan 8.300 nan 0.000 0.461 298 G N -0.027 108.494 108.800 -0.465 0.000 2.410 298 G HA2 0.726 4.686 3.960 0.000 0.000 0.330 298 G HA3 0.726 4.686 3.960 0.000 0.000 0.330 298 G C -0.119 174.558 174.900 -0.372 0.000 1.142 298 G CA -0.515 44.345 45.100 -0.399 0.000 0.902 298 G HN 1.343 nan 8.290 nan 0.000 0.491 299 G N 1.429 109.878 108.800 -0.584 0.000 2.219 299 G HA2 0.454 4.414 3.960 0.000 0.000 0.304 299 G HA3 0.454 4.414 3.960 0.000 0.000 0.304 299 G C -1.671 172.916 174.900 -0.520 0.000 1.712 299 G CA -0.148 44.559 45.100 -0.654 0.000 0.905 299 G HN 0.368 nan 8.290 nan 0.000 0.706 300 P HA -0.265 nan 4.420 nan 0.000 0.218 300 P C 1.478 178.657 177.300 -0.202 0.000 1.150 300 P CA 1.204 64.088 63.100 -0.360 0.000 0.841 300 P CB 0.307 31.821 31.700 -0.310 0.000 0.784 301 Q N -0.149 119.541 119.800 -0.183 0.000 2.077 301 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 301 Q C 2.443 178.414 176.000 -0.049 0.000 0.989 301 Q CA 2.074 57.821 55.803 -0.093 0.000 0.853 301 Q CB -1.136 27.550 28.738 -0.087 0.000 0.907 301 Q HN 0.283 nan 8.270 nan 0.000 0.418 302 A N 0.660 123.425 122.820 -0.092 0.000 1.865 302 A HA -0.218 4.102 4.320 0.000 0.000 0.217 302 A C 1.969 179.558 177.584 0.008 0.000 1.191 302 A CA 1.586 53.601 52.037 -0.036 0.000 0.623 302 A CB -1.024 17.911 19.000 -0.109 0.000 0.826 302 A HN 0.365 nan 8.150 nan 0.000 0.444 303 F N 1.554 121.319 119.950 -0.309 0.000 2.120 303 F HA -0.188 4.339 4.527 0.000 0.000 0.300 303 F C 2.533 178.310 175.800 -0.038 0.000 1.095 303 F CA 2.257 60.062 58.000 -0.325 0.000 1.249 303 F CB -0.830 37.896 39.000 -0.456 0.000 0.995 303 F HN 0.236 nan 8.300 nan 0.000 0.480 304 T N -0.578 114.137 114.554 0.267 0.000 2.788 304 T HA -0.200 4.150 4.350 0.000 0.000 0.268 304 T C 2.246 177.037 174.700 0.152 0.000 1.044 304 T CA 1.789 64.007 62.100 0.198 0.000 1.139 304 T CB -0.649 68.265 68.868 0.077 0.000 0.867 304 T HN 0.476 nan 8.240 nan 0.000 0.454 305 S N 1.472 117.246 115.700 0.124 0.000 2.414 305 S HA -0.058 4.412 4.470 0.000 0.000 0.227 305 S C 0.858 175.538 174.600 0.134 0.000 1.022 305 S CA 0.662 58.925 58.200 0.106 0.000 0.958 305 S CB -0.456 62.795 63.200 0.085 0.000 0.797 305 S HN 0.513 nan 8.310 nan 0.000 0.493 306 N N 1.321 120.159 118.700 0.231 0.000 2.758 306 N HA -0.128 4.612 4.740 0.000 0.000 0.248 306 N C -0.709 174.863 175.510 0.103 0.000 1.076 306 N CA 1.223 54.427 53.050 0.256 0.000 0.696 306 N CB -1.925 36.618 38.487 0.093 0.000 0.979 306 N HN 0.913 nan 8.380 nan 0.000 0.550 307 I N -3.594 117.094 120.570 0.198 0.000 2.722 307 I HA 0.648 4.818 4.170 0.000 0.000 0.292 307 I C -0.544 175.675 176.117 0.169 0.000 1.267 307 I CA -1.108 60.248 61.300 0.093 0.000 1.036 307 I CB 2.047 40.083 38.000 0.060 0.000 1.281 307 I HN 0.012 nan 8.210 nan 0.000 0.423 308 M N 3.207 122.883 119.600 0.127 0.000 2.501 308 M HA 0.577 5.057 4.480 0.000 0.000 0.293 308 M C -1.498 174.921 176.300 0.197 0.000 1.192 308 M CA -0.289 55.094 55.300 0.138 0.000 0.886 308 M CB 1.793 34.556 32.600 0.270 0.000 1.710 308 M HN 0.859 nan 8.290 nan 0.000 0.457 309 W N 1.517 122.821 121.300 0.008 0.000 5.271 309 W HA -0.092 4.568 4.660 0.000 0.000 0.364 309 W C 1.154 177.670 176.519 -0.006 0.000 1.342 309 W CA 1.524 58.858 57.345 -0.019 0.000 0.899 309 W CB -2.319 27.110 29.460 -0.053 0.000 2.450 309 W HN 1.440 nan 8.180 nan 0.000 1.508 310 G N -0.743 108.137 108.800 0.133 0.000 2.187 310 G HA2 -0.287 3.673 3.960 0.000 0.000 0.261 310 G HA3 -0.287 3.673 3.960 0.000 0.000 0.261 310 G C -0.015 174.936 174.900 0.086 0.000 1.000 310 G CA 0.240 45.395 45.100 0.092 0.000 0.718 310 G HN 0.458 nan 8.290 nan 0.000 0.519 311 L N 0.165 121.450 121.223 0.102 0.000 2.313 311 L HA 0.412 4.752 4.340 0.000 0.000 0.283 311 L C -2.194 174.673 176.870 -0.005 0.000 1.013 311 L CA -2.433 52.439 54.840 0.053 0.000 0.816 311 L CB 2.146 44.246 42.059 0.069 0.000 1.236 311 L HN -0.189 nan 8.230 nan 0.000 0.419 312 P HA 0.002 nan 4.420 nan 0.000 0.263 312 P C -0.785 176.417 177.300 -0.163 0.000 1.195 312 P CA 0.055 63.104 63.100 -0.085 0.000 0.762 312 P CB 0.618 32.266 31.700 -0.088 0.000 0.799 313 V N 5.359 125.142 119.914 -0.217 0.000 2.435 313 V HA 0.255 4.375 4.120 0.000 0.000 0.290 313 V C 0.237 176.132 176.094 -0.331 0.000 1.030 313 V CA -0.500 61.565 62.300 -0.392 0.000 0.881 313 V CB 2.063 33.435 31.823 -0.751 0.000 0.983 313 V HN 0.179 nan 8.190 nan 0.000 0.445 314 V N 6.814 126.533 119.914 -0.325 0.000 2.284 314 V HA 0.309 4.429 4.120 0.000 0.000 0.274 314 V C -2.506 173.460 176.094 -0.213 0.000 1.023 314 V CA -1.756 60.402 62.300 -0.237 0.000 0.808 314 V CB 1.388 33.078 31.823 -0.222 0.000 1.035 314 V HN 0.753 nan 8.190 nan 0.000 0.445 315 P HA 0.264 nan 4.420 nan 0.000 0.273 315 P C -0.270 177.006 177.300 -0.040 0.000 1.319 315 P CA 0.440 63.489 63.100 -0.084 0.000 0.885 315 P CB 0.261 31.959 31.700 -0.004 0.000 1.015 316 T N 3.143 117.667 114.554 -0.051 0.000 2.848 316 T HA 0.227 4.577 4.350 0.000 0.000 0.285 316 T C 0.787 175.474 174.700 -0.021 0.000 0.995 316 T CA -0.642 61.432 62.100 -0.044 0.000 0.970 316 T CB 1.782 70.605 68.868 -0.075 0.000 0.976 316 T HN 0.204 nan 8.240 nan 0.000 0.441 317 K N 1.926 122.322 120.400 -0.007 0.000 2.487 317 K HA 0.210 4.530 4.320 0.000 0.000 0.192 317 K C 1.828 178.422 176.600 -0.011 0.000 1.027 317 K CA 0.163 56.452 56.287 0.004 0.000 1.054 317 K CB -0.134 32.377 32.500 0.018 0.000 0.824 317 K HN 0.642 nan 8.250 nan 0.000 0.510 318 A N 0.509 123.313 122.820 -0.026 0.000 2.119 318 A HA -0.090 4.230 4.320 0.000 0.000 0.217 318 A C 0.943 178.514 177.584 -0.022 0.000 1.153 318 A CA 0.572 52.593 52.037 -0.028 0.000 0.692 318 A CB -0.093 18.882 19.000 -0.042 0.000 0.799 318 A HN 0.453 nan 8.150 nan 0.000 0.458 319 Q N 0.160 119.944 119.800 -0.025 0.000 2.325 319 Q HA 0.580 4.920 4.340 0.000 0.000 0.262 319 Q C -0.222 175.766 176.000 -0.021 0.000 0.968 319 Q CA -0.556 55.232 55.803 -0.025 0.000 0.877 319 Q CB 1.316 30.033 28.738 -0.035 0.000 1.253 319 Q HN 0.411 nan 8.270 nan 0.000 0.448 320 A N 2.893 125.703 122.820 -0.017 0.000 2.583 320 A HA 0.358 4.678 4.320 0.000 0.000 0.231 320 A C 0.268 177.834 177.584 -0.030 0.000 1.065 320 A CA 0.571 52.599 52.037 -0.015 0.000 0.760 320 A CB -0.042 18.953 19.000 -0.009 0.000 1.001 320 A HN 0.928 nan 8.150 nan 0.000 0.509 321 A N 0.732 123.537 122.820 -0.026 0.000 2.429 321 A HA 0.491 4.811 4.320 0.000 0.000 0.242 321 A C 1.885 179.409 177.584 -0.100 0.000 1.088 321 A CA 0.823 52.831 52.037 -0.047 0.000 0.784 321 A CB -0.766 18.225 19.000 -0.015 0.000 1.038 321 A HN 2.806 nan 8.150 nan 0.000 0.501 322 G N -0.434 108.243 108.800 -0.205 0.000 2.302 322 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 322 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 322 G C 0.613 175.228 174.900 -0.475 0.000 0.995 322 G CA 1.159 46.036 45.100 -0.372 0.000 0.622 322 G HN 1.268 nan 8.290 nan 0.000 0.538 323 T N 1.273 115.699 114.554 -0.213 0.000 2.899 323 T HA 0.654 5.004 4.350 0.000 0.000 0.284 323 T C -0.327 174.413 174.700 0.066 0.000 1.004 323 T CA 0.785 62.869 62.100 -0.027 0.000 1.043 323 T CB 1.301 70.153 68.868 -0.026 0.000 1.013 323 T HN 1.197 nan 8.240 nan 0.000 0.518 324 F N -1.624 118.205 119.950 -0.203 0.000 2.703 324 F HA 0.692 5.219 4.527 0.000 0.000 0.308 324 F C -1.113 174.652 175.800 -0.059 0.000 1.126 324 F CA -1.161 56.757 58.000 -0.137 0.000 0.959 324 F CB 0.721 39.659 39.000 -0.103 0.000 1.297 324 F HN 0.414 nan 8.300 nan 0.000 0.441 325 T N 2.374 116.893 114.554 -0.060 0.000 2.881 325 T HA 0.755 5.105 4.350 0.000 0.000 0.290 325 T C -1.256 173.505 174.700 0.102 0.000 1.000 325 T CA -0.642 61.420 62.100 -0.062 0.000 0.978 325 T CB 1.920 70.813 68.868 0.042 0.000 0.997 325 T HN 0.680 nan 8.240 nan 0.000 0.443 326 V N 1.157 121.142 119.914 0.119 0.000 3.078 326 V HA 1.037 5.157 4.120 0.000 0.000 0.311 326 V C 0.319 176.499 176.094 0.144 0.000 1.138 326 V CA -0.448 61.986 62.300 0.225 0.000 1.007 326 V CB 2.116 34.008 31.823 0.115 0.000 1.045 326 V HN 1.278 nan 8.190 nan 0.000 0.432 327 G N 1.020 109.939 108.800 0.198 0.000 2.327 327 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 327 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 327 G C -0.244 174.589 174.900 -0.113 0.000 1.290 327 G CA -0.077 44.911 45.100 -0.186 0.000 0.857 327 G HN 1.239 nan 8.290 nan 0.000 0.520 328 G N -0.279 108.381 108.800 -0.233 0.000 3.939 328 G HA2 0.475 4.435 3.960 0.000 0.000 0.268 328 G HA3 0.475 4.435 3.960 0.000 0.000 0.268 328 G C 0.750 175.535 174.900 -0.191 0.000 1.172 328 G CA -0.192 44.813 45.100 -0.158 0.000 1.614 328 G HN 0.415 nan 8.290 nan 0.000 0.639 329 F N 1.298 121.187 119.950 -0.102 0.000 2.287 329 F HA -0.191 4.336 4.527 0.000 0.000 0.301 329 F C 2.565 178.284 175.800 -0.134 0.000 1.069 329 F CA 0.798 58.737 58.000 -0.101 0.000 1.372 329 F CB -0.169 38.781 39.000 -0.084 0.000 1.056 329 F HN 0.451 nan 8.300 nan 0.000 0.523 330 D N 1.683 122.110 120.400 0.045 0.000 2.204 330 D HA -0.304 4.336 4.640 0.000 0.000 0.189 330 D C 1.631 177.878 176.300 -0.088 0.000 1.006 330 D CA 2.511 56.485 54.000 -0.043 0.000 0.855 330 D CB -0.788 39.964 40.800 -0.080 0.000 0.946 330 D HN 0.517 nan 8.370 nan 0.000 0.448 331 M N -3.201 116.296 119.600 -0.173 0.000 2.414 331 M HA 0.664 5.144 4.480 0.000 0.000 0.357 331 M C 1.531 177.777 176.300 -0.090 0.000 1.059 331 M CA -0.088 55.133 55.300 -0.132 0.000 0.959 331 M CB 1.464 33.967 32.600 -0.162 0.000 1.522 331 M HN -0.015 nan 8.290 nan 0.000 0.551 332 A N 1.598 124.337 122.820 -0.134 0.000 2.014 332 A HA 0.196 4.516 4.320 0.000 0.000 0.218 332 A C 0.967 178.497 177.584 -0.091 0.000 1.163 332 A CA 1.219 53.230 52.037 -0.043 0.000 0.652 332 A CB -0.187 18.700 19.000 -0.189 0.000 0.808 332 A HN 0.746 nan 8.150 nan 0.000 0.449 333 S N -1.167 114.406 115.700 -0.212 0.000 2.586 333 S HA 0.450 4.920 4.470 0.000 0.000 0.296 333 S C -0.913 173.472 174.600 -0.358 0.000 1.120 333 S CA -0.556 57.391 58.200 -0.422 0.000 0.927 333 S CB 0.274 63.349 63.200 -0.209 0.000 1.114 333 S HN 0.690 nan 8.310 nan 0.000 0.453 334 Q N 1.384 120.886 119.800 -0.498 0.000 2.293 334 Q HA 0.912 5.252 4.340 0.000 0.000 0.216 334 Q C -1.034 174.858 176.000 -0.181 0.000 1.003 334 Q CA -1.198 54.431 55.803 -0.289 0.000 0.995 334 Q CB 1.308 29.867 28.738 -0.298 0.000 1.172 334 Q HN 0.567 nan 8.270 nan 0.000 0.518 335 V N 0.453 120.267 119.914 -0.168 0.000 2.823 335 V HA 0.514 4.634 4.120 0.000 0.000 0.312 335 V C -1.325 174.713 176.094 -0.092 0.000 1.072 335 V CA -0.750 61.540 62.300 -0.017 0.000 0.937 335 V CB 1.668 33.467 31.823 -0.040 0.000 1.013 335 V HN 0.629 nan 8.190 nan 0.000 0.430 336 F N 1.391 121.309 119.950 -0.053 0.000 2.482 336 F HA 0.535 5.062 4.527 0.000 0.000 0.331 336 F C 0.181 175.971 175.800 -0.017 0.000 1.115 336 F CA -1.020 56.967 58.000 -0.023 0.000 0.955 336 F CB 1.484 40.480 39.000 -0.005 0.000 1.136 336 F HN 0.401 nan 8.300 nan 0.000 0.452 337 D N 2.555 123.025 120.400 0.117 0.000 2.280 337 D HA 0.253 4.893 4.640 0.000 0.000 0.236 337 D C 0.840 177.190 176.300 0.082 0.000 1.082 337 D CA -0.260 53.783 54.000 0.072 0.000 0.834 337 D CB 2.370 43.184 40.800 0.024 0.000 1.100 337 D HN 0.437 nan 8.370 nan 0.000 0.486 338 R N 2.798 123.340 120.500 0.070 0.000 2.072 338 R HA 0.232 4.572 4.340 0.000 0.000 0.214 338 R C 0.150 176.474 176.300 0.040 0.000 1.168 338 R CA 0.720 56.855 56.100 0.058 0.000 1.020 338 R CB 0.285 30.616 30.300 0.052 0.000 0.914 338 R HN 0.466 nan 8.270 nan 0.000 0.449 339 M N 1.683 121.303 119.600 0.034 0.000 2.197 339 M HA 0.331 4.811 4.480 0.000 0.000 0.301 339 M C -1.394 174.921 176.300 0.024 0.000 0.987 339 M CA -0.813 54.503 55.300 0.026 0.000 0.921 339 M CB 1.680 34.294 32.600 0.024 0.000 1.569 339 M HN 0.121 nan 8.290 nan 0.000 0.431 340 D N 2.669 123.081 120.400 0.020 0.000 2.352 340 D HA 0.211 4.851 4.640 0.000 0.000 0.238 340 D C 0.080 176.393 176.300 0.021 0.000 1.286 340 D CA 0.271 54.282 54.000 0.018 0.000 0.923 340 D CB 0.709 41.518 40.800 0.015 0.000 1.146 340 D HN 0.779 nan 8.370 nan 0.000 0.471 341 A N 0.414 123.247 122.820 0.021 0.000 2.511 341 A HA 0.396 4.716 4.320 0.000 0.000 0.242 341 A C 0.595 178.194 177.584 0.025 0.000 1.069 341 A CA 0.173 52.226 52.037 0.026 0.000 0.763 341 A CB -0.084 18.933 19.000 0.028 0.000 1.001 341 A HN 0.555 nan 8.150 nan 0.000 0.498 342 T N -1.298 113.272 114.554 0.027 0.000 2.887 342 T HA 0.695 5.045 4.350 0.000 0.000 0.292 342 T C -0.749 173.965 174.700 0.025 0.000 1.087 342 T CA -0.719 61.395 62.100 0.023 0.000 1.009 342 T CB 1.369 70.249 68.868 0.019 0.000 1.203 342 T HN 0.812 nan 8.240 nan 0.000 0.518 343 V N 1.128 121.053 119.914 0.018 0.000 2.588 343 V HA 0.641 4.761 4.120 0.000 0.000 0.304 343 V C -0.612 175.487 176.094 0.009 0.000 1.042 343 V CA -0.754 61.555 62.300 0.015 0.000 0.877 343 V CB 1.592 33.421 31.823 0.010 0.000 0.996 343 V HN 1.017 nan 8.190 nan 0.000 0.425 344 E N 2.514 122.718 120.200 0.007 0.000 2.292 344 E HA 0.691 5.041 4.350 0.000 0.000 0.272 344 E C -1.452 175.145 176.600 -0.005 0.000 0.881 344 E CA -0.780 55.620 56.400 -0.001 0.000 0.754 344 E CB 3.003 32.701 29.700 -0.004 0.000 1.201 344 E HN 0.619 nan 8.360 nan 0.000 0.425 345 V N -0.664 119.243 119.914 -0.011 0.000 2.638 345 V HA 0.774 4.894 4.120 0.000 0.000 0.306 345 V C -0.672 175.409 176.094 -0.023 0.000 1.052 345 V CA -0.563 61.729 62.300 -0.013 0.000 0.885 345 V CB 1.800 33.618 31.823 -0.008 0.000 0.999 345 V HN 0.538 nan 8.190 nan 0.000 0.424 346 S N 3.814 119.497 115.700 -0.028 0.000 2.605 346 S HA 0.519 4.989 4.470 0.000 0.000 0.308 346 S C 0.765 175.342 174.600 -0.038 0.000 1.113 346 S CA -0.529 57.645 58.200 -0.043 0.000 1.049 346 S CB 1.565 64.729 63.200 -0.059 0.000 1.001 346 S HN 1.053 nan 8.310 nan 0.000 0.480 347 R N 3.017 123.488 120.500 -0.047 0.000 2.297 347 R HA 0.269 4.609 4.340 0.000 0.000 0.197 347 R C 0.568 176.822 176.300 -0.077 0.000 0.943 347 R CA 0.409 56.487 56.100 -0.037 0.000 1.038 347 R CB -0.079 30.201 30.300 -0.033 0.000 0.957 347 R HN 0.555 nan 8.270 nan 0.000 0.484 348 E N 1.349 121.480 120.200 -0.116 0.000 2.474 348 E HA -0.027 4.323 4.350 0.000 0.000 0.194 348 E C -0.540 176.009 176.600 -0.085 0.000 1.041 348 E CA -0.162 56.143 56.400 -0.158 0.000 0.874 348 E CB 0.173 29.766 29.700 -0.179 0.000 0.914 348 E HN 0.248 nan 8.360 nan 0.000 0.498 349 D N 1.860 122.221 120.400 -0.064 0.000 2.450 349 D HA -0.071 4.569 4.640 0.000 0.000 0.247 349 D C 0.925 177.204 176.300 -0.035 0.000 1.162 349 D CA 0.222 54.183 54.000 -0.064 0.000 0.879 349 D CB 0.503 41.252 40.800 -0.086 0.000 1.163 349 D HN 0.126 nan 8.370 nan 0.000 0.472 350 R N 2.786 123.261 120.500 -0.041 0.000 3.326 350 R HA -0.376 3.964 4.340 0.000 0.000 0.638 350 R C 0.508 176.825 176.300 0.028 0.000 0.241 350 R CA 2.045 58.135 56.100 -0.016 0.000 1.950 350 R CB -1.405 28.870 30.300 -0.042 0.000 0.768 350 R HN 0.439 nan 8.270 nan 0.000 0.650 351 D N 1.044 121.461 120.400 0.029 0.000 2.392 351 D HA 0.008 4.648 4.640 0.000 0.000 0.228 351 D C 1.137 177.484 176.300 0.078 0.000 1.003 351 D CA 1.030 55.062 54.000 0.053 0.000 0.917 351 D CB -0.333 40.490 40.800 0.039 0.000 0.890 351 D HN 0.349 nan 8.370 nan 0.000 0.532 352 N N 0.168 118.913 118.700 0.075 0.000 2.037 352 N HA -0.215 4.525 4.740 0.000 0.000 0.196 352 N C 1.358 176.973 175.510 0.173 0.000 1.034 352 N CA 0.868 53.973 53.050 0.091 0.000 0.861 352 N CB -0.400 38.118 38.487 0.052 0.000 1.039 352 N HN 0.261 nan 8.380 nan 0.000 0.427 353 F N 0.862 120.809 119.950 -0.004 0.000 2.025 353 F HA -0.307 4.220 4.527 0.000 0.000 0.297 353 F C 2.027 177.829 175.800 0.002 0.000 1.132 353 F CA 0.969 58.968 58.000 -0.002 0.000 1.191 353 F CB -0.204 38.793 39.000 -0.005 0.000 0.963 353 F HN -0.125 nan 8.300 nan 0.000 0.481 354 V N 0.836 120.798 119.914 0.080 0.000 2.220 354 V HA -0.382 3.738 4.120 0.000 0.000 0.242 354 V C 2.026 178.111 176.094 -0.014 0.000 1.041 354 V CA 2.433 64.702 62.300 -0.052 0.000 0.990 354 V CB -0.846 30.962 31.823 -0.024 0.000 0.634 354 V HN 0.292 nan 8.190 nan 0.000 0.452 355 K N 0.175 120.588 120.400 0.023 0.000 2.366 355 K HA -0.218 4.102 4.320 0.000 0.000 0.202 355 K C 0.741 177.363 176.600 0.037 0.000 1.045 355 K CA 1.238 57.541 56.287 0.028 0.000 0.934 355 K CB -0.576 31.949 32.500 0.041 0.000 0.746 355 K HN 0.658 nan 8.250 nan 0.000 0.470 356 N N 0.560 119.294 118.700 0.057 0.000 2.725 356 N HA -0.165 4.575 4.740 0.000 0.000 0.256 356 N C -0.735 174.823 175.510 0.080 0.000 1.087 356 N CA 0.420 53.516 53.050 0.077 0.000 0.690 356 N CB -0.786 37.725 38.487 0.041 0.000 0.891 356 N HN 0.301 nan 8.380 nan 0.000 0.553 357 M N -1.924 117.730 119.600 0.090 0.000 3.008 357 M HA 0.565 5.045 4.480 0.000 0.000 0.271 357 M C -1.605 174.735 176.300 0.067 0.000 1.265 357 M CA -1.001 54.343 55.300 0.075 0.000 0.817 357 M CB 0.953 33.594 32.600 0.069 0.000 1.638 357 M HN -0.133 nan 8.290 nan 0.000 0.479 358 L N 0.026 121.282 121.223 0.056 0.000 2.578 358 L HA 0.894 5.234 4.340 0.000 0.000 0.259 358 L C -0.182 176.712 176.870 0.040 0.000 1.082 358 L CA -0.316 54.547 54.840 0.038 0.000 0.843 358 L CB 1.495 43.571 42.059 0.029 0.000 1.535 358 L HN 0.877 nan 8.230 nan 0.000 0.510 359 T N 0.734 115.303 114.554 0.025 0.000 3.509 359 T HA 0.505 4.855 4.350 0.000 0.000 0.330 359 T C -0.258 174.456 174.700 0.023 0.000 0.851 359 T CA -0.366 61.757 62.100 0.039 0.000 1.057 359 T CB 0.297 69.179 68.868 0.023 0.000 1.023 359 T HN 0.249 nan 8.240 nan 0.000 0.470 360 I N 2.668 123.245 120.570 0.012 0.000 2.882 360 I HA 0.471 4.641 4.170 0.000 0.000 0.286 360 I C -0.318 175.816 176.117 0.028 0.000 1.139 360 I CA -0.516 60.780 61.300 -0.008 0.000 1.379 360 I CB 0.774 38.735 38.000 -0.065 0.000 1.410 360 I HN 0.369 nan 8.210 nan 0.000 0.594 361 L N 5.478 126.716 121.223 0.025 0.000 2.639 361 L HA 0.328 4.668 4.340 0.000 0.000 0.264 361 L C -1.236 175.663 176.870 0.049 0.000 0.948 361 L CA -0.121 54.754 54.840 0.058 0.000 0.912 361 L CB 1.309 43.399 42.059 0.051 0.000 1.294 361 L HN 0.703 nan 8.230 nan 0.000 0.412 362 C N 4.689 124.032 119.300 0.071 0.000 2.273 362 C HA 0.675 5.135 4.460 0.000 0.000 0.328 362 C C 0.275 175.309 174.990 0.073 0.000 1.275 362 C CA -0.258 58.798 59.018 0.063 0.000 1.704 362 C CB 0.170 27.951 27.740 0.070 0.000 2.326 362 C HN 0.935 nan 8.230 nan 0.000 0.517 363 E N 2.619 122.850 120.200 0.052 0.000 2.254 363 E HA 0.583 4.933 4.350 0.000 0.000 0.261 363 E C -0.754 175.872 176.600 0.043 0.000 1.051 363 E CA -0.418 56.012 56.400 0.049 0.000 0.902 363 E CB 1.458 31.179 29.700 0.034 0.000 1.168 363 E HN 0.778 nan 8.360 nan 0.000 0.423 364 E N 0.554 120.778 120.200 0.040 0.000 2.431 364 E HA 0.188 4.538 4.350 0.000 0.000 0.287 364 E C -1.652 174.967 176.600 0.032 0.000 1.032 364 E CA -0.506 55.914 56.400 0.033 0.000 0.839 364 E CB 1.231 30.950 29.700 0.031 0.000 1.218 364 E HN 0.351 nan 8.360 nan 0.000 0.424 365 R N 3.599 124.117 120.500 0.030 0.000 2.439 365 R HA 0.552 4.892 4.340 0.000 0.000 0.310 365 R C -0.489 175.833 176.300 0.037 0.000 0.955 365 R CA -0.578 55.541 56.100 0.032 0.000 0.853 365 R CB 1.388 31.706 30.300 0.030 0.000 1.171 365 R HN 0.351 nan 8.270 nan 0.000 0.449 366 L N 1.025 122.270 121.223 0.037 0.000 2.271 366 L HA 0.872 5.212 4.340 0.000 0.000 0.265 366 L C -0.329 176.571 176.870 0.050 0.000 1.013 366 L CA -1.231 53.636 54.840 0.046 0.000 0.820 366 L CB 2.117 44.196 42.059 0.032 0.000 1.352 366 L HN 0.715 nan 8.230 nan 0.000 0.443 367 A N 2.099 124.964 122.820 0.075 0.000 2.768 367 A HA 0.394 4.714 4.320 0.000 0.000 0.298 367 A C -1.203 176.420 177.584 0.065 0.000 1.159 367 A CA -0.320 51.745 52.037 0.046 0.000 0.783 367 A CB 0.749 19.760 19.000 0.018 0.000 1.333 367 A HN 0.592 nan 8.150 nan 0.000 0.412 368 L N 2.676 123.891 121.223 -0.013 0.000 2.326 368 L HA 0.788 5.128 4.340 0.000 0.000 0.278 368 L C 0.220 176.957 176.870 -0.223 0.000 1.092 368 L CA -0.152 54.629 54.840 -0.099 0.000 0.810 368 L CB 1.275 43.257 42.059 -0.128 0.000 1.153 368 L HN 0.763 nan 8.230 nan 0.000 0.439 369 A N 4.084 126.689 122.820 -0.359 0.000 2.386 369 A HA 0.716 5.036 4.320 0.000 0.000 0.308 369 A C -1.389 175.705 177.584 -0.817 0.000 1.128 369 A CA -0.561 51.118 52.037 -0.597 0.000 0.789 369 A CB 1.182 19.881 19.000 -0.502 0.000 1.325 369 A HN 0.823 nan 8.150 nan 0.000 0.437 370 H N 0.834 119.635 119.070 -0.449 0.000 2.906 370 H HA 0.290 4.846 4.556 0.000 0.000 0.324 370 H C -0.637 174.752 175.328 0.101 0.000 0.973 370 H CA -0.143 55.810 56.048 -0.158 0.000 1.321 370 H CB 0.899 30.677 29.762 0.027 0.000 1.535 370 H HN 0.807 nan 8.280 nan 0.000 0.518 371 Y N 1.477 121.821 120.300 0.074 0.000 2.476 371 Y HA 0.134 4.684 4.550 0.000 0.000 0.283 371 Y C 1.295 177.280 175.900 0.142 0.000 1.109 371 Y CA 0.053 58.227 58.100 0.124 0.000 1.246 371 Y CB 1.306 39.836 38.460 0.116 0.000 1.068 371 Y HN 0.138 nan 8.280 nan 0.000 0.552 372 R N 0.442 121.101 120.500 0.265 0.000 3.179 372 R HA 0.184 4.524 4.340 0.000 0.000 0.231 372 R C -2.916 173.408 176.300 0.040 0.000 1.796 372 R CA -1.205 54.970 56.100 0.126 0.000 1.233 372 R CB 0.671 31.037 30.300 0.110 0.000 1.545 372 R HN -0.138 nan 8.270 nan 0.000 0.552 373 P HA -0.124 nan 4.420 nan 0.000 0.218 373 P C 0.753 177.976 177.300 -0.128 0.000 1.146 373 P CA 1.388 64.416 63.100 -0.120 0.000 0.813 373 P CB 0.364 31.978 31.700 -0.143 0.000 0.778 374 T N -1.013 113.475 114.554 -0.110 0.000 2.929 374 T HA -0.081 4.269 4.350 0.000 0.000 0.271 374 T C 1.599 176.233 174.700 -0.110 0.000 1.085 374 T CA 1.291 63.313 62.100 -0.131 0.000 1.125 374 T CB -0.591 68.185 68.868 -0.153 0.000 0.874 374 T HN 0.107 nan 8.240 nan 0.000 0.494 375 A N 0.676 123.455 122.820 -0.069 0.000 2.291 375 A HA 0.438 4.758 4.320 0.000 0.000 0.220 375 A C 0.539 177.996 177.584 -0.210 0.000 1.262 375 A CA 0.014 52.035 52.037 -0.026 0.000 0.867 375 A CB -0.395 18.729 19.000 0.208 0.000 0.888 375 A HN 0.514 nan 8.150 nan 0.000 0.487 376 I N 0.217 120.655 120.570 -0.220 0.000 2.534 376 I HA 0.416 4.586 4.170 0.000 0.000 0.288 376 I C -1.097 174.916 176.117 -0.173 0.000 1.077 376 I CA -0.477 60.652 61.300 -0.285 0.000 1.051 376 I CB 2.149 39.968 38.000 -0.301 0.000 1.234 376 I HN -0.005 nan 8.210 nan 0.000 0.425 377 I N 5.769 126.254 120.570 -0.142 0.000 2.465 377 I HA 0.452 4.622 4.170 0.000 0.000 0.291 377 I C -0.424 175.570 176.117 -0.206 0.000 1.014 377 I CA -0.642 60.585 61.300 -0.122 0.000 1.093 377 I CB 2.184 40.151 38.000 -0.055 0.000 1.267 377 I HN 0.501 nan 8.210 nan 0.000 0.431 378 K N 3.940 124.217 120.400 -0.206 0.000 2.328 378 K HA 0.892 5.212 4.320 0.000 0.000 0.246 378 K C -0.587 175.829 176.600 -0.306 0.000 0.955 378 K CA -0.476 55.639 56.287 -0.288 0.000 0.817 378 K CB 2.560 34.966 32.500 -0.156 0.000 1.208 378 K HN 0.867 nan 8.250 nan 0.000 0.432 379 G N 0.170 108.719 108.800 -0.417 0.000 2.321 379 G HA2 0.263 4.223 3.960 0.000 0.000 0.296 379 G HA3 0.263 4.223 3.960 0.000 0.000 0.296 379 G C -1.533 173.451 174.900 0.139 0.000 1.287 379 G CA -0.360 44.665 45.100 -0.126 0.000 0.846 379 G HN 0.599 nan 8.290 nan 0.000 0.508 380 T N -1.098 113.748 114.554 0.486 0.000 2.838 380 T HA 0.715 5.065 4.350 0.000 0.000 0.292 380 T C -1.258 173.790 174.700 0.580 0.000 1.113 380 T CA -0.674 61.692 62.100 0.443 0.000 1.008 380 T CB 1.141 70.125 68.868 0.193 0.000 1.259 380 T HN 0.427 nan 8.240 nan 0.000 0.520 381 F N 2.059 122.069 119.950 0.099 0.000 2.411 381 F HA 0.346 4.873 4.527 0.000 0.000 0.350 381 F C 1.336 177.173 175.800 0.061 0.000 1.114 381 F CA -1.058 56.944 58.000 0.003 0.000 1.135 381 F CB 1.457 40.414 39.000 -0.072 0.000 1.120 381 F HN 0.461 nan 8.300 nan 0.000 0.495 382 S N 3.388 119.236 115.700 0.246 0.000 2.611 382 S HA 0.035 4.505 4.470 0.000 0.000 0.317 382 S C -0.074 174.607 174.600 0.134 0.000 1.208 382 S CA -0.080 58.218 58.200 0.164 0.000 1.217 382 S CB -0.234 63.039 63.200 0.123 0.000 1.085 382 S HN 0.643 nan 8.310 nan 0.000 0.529 383 S N 0.000 115.776 115.700 0.126 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.260 58.200 0.101 0.000 1.107 383 S CB 0.000 63.266 63.200 0.109 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517