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 3a40_1_X DATA FIRST_RESID 118 DATA SEQUENCE DSLRPKLSEE QQRIIAILLD AHHKTYDPTY SDFCQFRPPV RVNDGGGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSV DATA SEQUENCE TLELSQLSML PHLADLVSYS IQKVIGFAKM IPGFRDLTSE DQIVLLKSSA DATA SEQUENCE IEVIMLRSNE SFTMDDMSWT CGNQDYKYRV SDVTKAGHSL ELIEPLIKFQ DATA SEQUENCE VGLKKLNLHE EEHVLLMAIC IVSPDRPGVQ DAALIEAIQD RLSNTLQTYI DATA SEQUENCE RCRHPPPGSH LLYAKMIQKL ADLRSLNEEH SKQYRCLSFQ PECSMKLTPL DATA SEQUENCE VLEVFG 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 118 D HA 0.000 nan 4.640 nan 0.000 0.175 118 D C 0.000 176.301 176.300 0.002 0.000 2.045 118 D CA 0.000 54.002 54.000 0.004 0.000 0.868 118 D CB 0.000 40.803 40.800 0.005 0.000 0.688 119 S N 2.646 118.347 115.700 0.003 0.000 2.596 119 S HA 0.175 4.648 4.470 0.004 0.000 0.298 119 S C 0.821 175.418 174.600 -0.006 0.000 1.255 119 S CA -0.056 58.143 58.200 -0.002 0.000 1.083 119 S CB 0.068 63.267 63.200 -0.001 0.000 0.837 119 S HN 0.250 nan 8.310 nan 0.000 0.499 120 L N 3.305 124.522 121.223 -0.010 0.000 2.452 120 L HA 0.297 4.639 4.340 0.004 0.000 0.267 120 L C 1.135 177.995 176.870 -0.016 0.000 1.188 120 L CA -0.057 54.776 54.840 -0.011 0.000 0.821 120 L CB 0.340 42.391 42.059 -0.012 0.000 1.102 120 L HN 0.691 nan 8.230 nan 0.000 0.470 121 R N 2.474 122.964 120.500 -0.016 0.000 2.651 121 R HA 0.284 4.627 4.340 0.004 0.000 0.282 121 R C -2.312 173.976 176.300 -0.020 0.000 1.565 121 R CA -1.565 54.522 56.100 -0.021 0.000 1.661 121 R CB 0.323 30.610 30.300 -0.021 0.000 1.189 121 R HN 0.408 nan 8.270 nan 0.000 0.621 122 P HA -0.022 nan 4.420 nan 0.000 0.266 122 P C -0.544 176.747 177.300 -0.015 0.000 1.195 122 P CA 0.047 63.138 63.100 -0.015 0.000 0.768 122 P CB 0.866 32.557 31.700 -0.016 0.000 0.838 123 K N 1.716 122.110 120.400 -0.009 0.000 2.319 123 K HA 0.204 4.527 4.320 0.004 0.000 0.265 123 K C 0.377 176.979 176.600 0.004 0.000 1.000 123 K CA -0.606 55.677 56.287 -0.006 0.000 0.943 123 K CB 0.182 32.681 32.500 -0.002 0.000 0.950 123 K HN 0.392 nan 8.250 nan 0.000 0.485 124 L N 2.473 123.705 121.223 0.014 0.000 2.540 124 L HA -0.055 4.287 4.340 0.004 0.000 0.276 124 L C 0.940 177.826 176.870 0.027 0.000 1.212 124 L CA -0.046 54.814 54.840 0.034 0.000 0.893 124 L CB 0.276 42.374 42.059 0.066 0.000 1.138 124 L HN 0.768 nan 8.230 nan 0.000 0.491 125 S N 1.773 117.487 115.700 0.023 0.000 2.589 125 S HA 0.070 4.542 4.470 0.004 0.000 0.265 125 S C 0.918 175.532 174.600 0.023 0.000 1.342 125 S CA -0.600 57.611 58.200 0.018 0.000 1.005 125 S CB 0.909 64.117 63.200 0.013 0.000 0.909 125 S HN 0.692 nan 8.310 nan 0.000 0.555 126 E N 0.569 120.780 120.200 0.018 0.000 2.085 126 E HA -0.236 4.116 4.350 0.004 0.000 0.194 126 E C 1.962 178.574 176.600 0.020 0.000 0.994 126 E CA 1.573 57.985 56.400 0.019 0.000 0.801 126 E CB -0.171 29.538 29.700 0.015 0.000 0.743 126 E HN 0.900 nan 8.360 nan 0.000 0.453 127 E N 0.959 121.169 120.200 0.016 0.000 2.077 127 E HA -0.242 4.111 4.350 0.004 0.000 0.193 127 E C 2.095 178.706 176.600 0.019 0.000 0.989 127 E CA 1.129 57.537 56.400 0.014 0.000 0.800 127 E CB 0.099 29.805 29.700 0.010 0.000 0.746 127 E HN 0.246 nan 8.360 nan 0.000 0.452 128 Q N -0.015 119.800 119.800 0.024 0.000 2.124 128 Q HA -0.206 4.136 4.340 0.004 0.000 0.202 128 Q C 2.306 178.334 176.000 0.046 0.000 0.977 128 Q CA 1.640 57.463 55.803 0.034 0.000 0.850 128 Q CB -0.021 28.742 28.738 0.042 0.000 0.901 128 Q HN 0.396 nan 8.270 nan 0.000 0.429 129 Q N 0.167 119.996 119.800 0.049 0.000 2.084 129 Q HA -0.164 4.179 4.340 0.004 0.000 0.202 129 Q C 2.072 178.097 176.000 0.041 0.000 0.978 129 Q CA 1.156 56.993 55.803 0.057 0.000 0.844 129 Q CB -0.070 28.700 28.738 0.053 0.000 0.898 129 Q HN 0.276 nan 8.270 nan 0.000 0.426 130 R N 0.264 120.781 120.500 0.028 0.000 2.081 130 R HA -0.088 4.254 4.340 0.004 0.000 0.235 130 R C 2.249 178.555 176.300 0.010 0.000 1.131 130 R CA 1.164 57.275 56.100 0.018 0.000 0.960 130 R CB -0.261 30.047 30.300 0.013 0.000 0.856 130 R HN 0.254 nan 8.270 nan 0.000 0.436 131 I N 0.549 121.124 120.570 0.008 0.000 2.163 131 I HA -0.311 3.861 4.170 0.004 0.000 0.243 131 I C 2.174 178.285 176.117 -0.010 0.000 1.085 131 I CA 1.457 62.754 61.300 -0.006 0.000 1.347 131 I CB -0.242 37.757 38.000 -0.002 0.000 1.044 131 I HN 0.138 nan 8.210 nan 0.000 0.408 132 I N 0.665 121.237 120.570 0.003 0.000 2.179 132 I HA -0.303 3.870 4.170 0.004 0.000 0.242 132 I C 2.779 178.896 176.117 -0.000 0.000 1.088 132 I CA 1.444 62.740 61.300 -0.008 0.000 1.357 132 I CB -0.492 37.512 38.000 0.006 0.000 1.051 132 I HN 0.190 nan 8.210 nan 0.000 0.409 133 A N 0.853 123.683 122.820 0.017 0.000 1.902 133 A HA -0.166 4.157 4.320 0.004 0.000 0.217 133 A C 2.305 179.895 177.584 0.010 0.000 1.181 133 A CA 1.474 53.526 52.037 0.024 0.000 0.623 133 A CB -0.809 18.211 19.000 0.033 0.000 0.818 133 A HN 0.382 nan 8.150 nan 0.000 0.443 134 I N -0.368 120.199 120.570 -0.005 0.000 2.226 134 I HA -0.258 3.914 4.170 0.004 0.000 0.245 134 I C 2.319 178.411 176.117 -0.042 0.000 1.100 134 I CA 1.148 62.434 61.300 -0.024 0.000 1.374 134 I CB -0.256 37.720 38.000 -0.039 0.000 1.057 134 I HN 0.295 nan 8.210 nan 0.000 0.413 135 L N -0.118 121.079 121.223 -0.043 0.000 2.109 135 L HA -0.181 4.161 4.340 0.004 0.000 0.207 135 L C 2.473 179.376 176.870 0.055 0.000 1.086 135 L CA 1.036 55.867 54.840 -0.016 0.000 0.760 135 L CB -0.439 41.621 42.059 0.001 0.000 0.910 135 L HN 0.263 nan 8.230 nan 0.000 0.437 136 L N -0.215 120.992 121.223 -0.027 0.000 2.017 136 L HA -0.247 4.095 4.340 0.004 0.000 0.208 136 L C 2.263 178.976 176.870 -0.260 0.000 1.073 136 L CA 1.546 56.283 54.840 -0.171 0.000 0.745 136 L CB -0.503 41.503 42.059 -0.088 0.000 0.894 136 L HN 0.293 nan 8.230 nan 0.000 0.432 137 D N -0.042 120.333 120.400 -0.041 0.000 2.104 137 D HA -0.204 4.439 4.640 0.004 0.000 0.194 137 D C 2.155 178.493 176.300 0.063 0.000 0.994 137 D CA 1.443 55.470 54.000 0.044 0.000 0.830 137 D CB 0.108 40.939 40.800 0.052 0.000 0.959 137 D HN 0.254 nan 8.370 nan 0.000 0.452 138 A N -0.548 122.310 122.820 0.064 0.000 1.883 138 A HA -0.249 4.073 4.320 0.004 0.000 0.217 138 A C 2.194 179.974 177.584 0.325 0.000 1.186 138 A CA 2.195 54.310 52.037 0.131 0.000 0.624 138 A CB -1.245 17.732 19.000 -0.038 0.000 0.822 138 A HN 0.525 nan 8.150 nan 0.000 0.444 139 H N -0.780 118.433 119.070 0.239 0.000 2.353 139 H HA -0.131 4.428 4.556 0.004 0.000 0.300 139 H C 1.853 177.273 175.328 0.153 0.000 1.090 139 H CA 2.219 58.351 56.048 0.139 0.000 1.327 139 H CB -0.478 29.258 29.762 -0.043 0.000 1.383 139 H HN 0.765 nan 8.280 nan 0.000 0.508 140 H N -0.448 118.675 119.070 0.088 0.000 2.456 140 H HA -0.028 4.530 4.556 0.004 0.000 0.296 140 H C 1.847 177.180 175.328 0.008 0.000 1.079 140 H CA 0.934 56.985 56.048 0.005 0.000 1.322 140 H CB 0.292 30.084 29.762 0.050 0.000 1.388 140 H HN 0.313 nan 8.280 nan 0.000 0.538 141 K N 0.020 120.508 120.400 0.146 0.000 2.305 141 K HA -0.023 4.299 4.320 0.004 0.000 0.199 141 K C 1.537 178.176 176.600 0.066 0.000 1.047 141 K CA 1.463 57.806 56.287 0.092 0.000 0.976 141 K CB 0.461 33.010 32.500 0.082 0.000 0.765 141 K HN 0.346 nan 8.250 nan 0.000 0.474 142 T N -3.375 111.225 114.554 0.077 0.000 3.040 142 T HA 0.086 4.438 4.350 0.004 0.000 0.266 142 T C -0.390 174.341 174.700 0.050 0.000 1.005 142 T CA -0.430 61.706 62.100 0.059 0.000 0.906 142 T CB 0.000 68.944 68.868 0.126 0.000 1.082 142 T HN 0.029 nan 8.240 nan 0.000 0.531 143 Y N 2.385 122.601 120.300 -0.139 0.000 2.363 143 Y HA 0.517 5.070 4.550 0.005 0.000 0.325 143 Y C -1.277 174.558 175.900 -0.108 0.000 0.984 143 Y CA -1.889 56.128 58.100 -0.139 0.000 1.248 143 Y CB 1.194 39.392 38.460 -0.437 0.000 1.116 143 Y HN 0.049 nan 8.280 nan 0.000 0.470 144 D N 8.324 128.601 120.400 -0.206 0.000 2.339 144 D HA 0.229 4.871 4.640 0.004 0.000 0.241 144 D C -1.987 174.020 176.300 -0.488 0.000 1.183 144 D CA -2.464 51.408 54.000 -0.213 0.000 0.859 144 D CB 1.631 42.343 40.800 -0.146 0.000 1.067 144 D HN 0.329 nan 8.370 nan 0.000 0.484 145 P HA -0.015 nan 4.420 nan 0.000 0.245 145 P C 0.799 177.613 177.300 -0.811 0.000 1.212 145 P CA 0.502 63.348 63.100 -0.422 0.000 0.774 145 P CB 0.059 31.736 31.700 -0.038 0.000 0.999 146 T N -5.622 108.512 114.554 -0.701 0.000 3.040 146 T HA 0.016 4.368 4.350 0.004 0.000 0.250 146 T C 0.644 175.005 174.700 -0.567 0.000 1.058 146 T CA -0.240 61.556 62.100 -0.506 0.000 0.988 146 T CB -1.075 67.642 68.868 -0.251 0.000 0.993 146 T HN 0.016 nan 8.240 nan 0.000 0.519 147 Y N 1.688 121.741 120.300 -0.413 0.000 3.825 147 Y HA -0.284 4.268 4.550 0.003 0.000 0.221 147 Y C 1.767 177.225 175.900 -0.737 0.000 1.195 147 Y CA 0.276 57.824 58.100 -0.921 0.000 1.699 147 Y CB -2.934 34.691 38.460 -1.392 0.000 1.531 147 Y HN 0.541 nan 8.280 nan 0.000 0.640 148 S N -1.793 113.710 115.700 -0.328 0.000 2.481 148 S HA -0.117 4.355 4.470 0.004 0.000 0.231 148 S C 1.261 175.748 174.600 -0.188 0.000 0.996 148 S CA 1.105 59.178 58.200 -0.212 0.000 0.942 148 S CB 0.133 63.252 63.200 -0.136 0.000 0.768 148 S HN 0.498 nan 8.310 nan 0.000 0.520 149 D N 0.483 120.776 120.400 -0.177 0.000 2.349 149 D HA 0.159 4.802 4.640 0.004 0.000 0.215 149 D C 0.845 176.809 176.300 -0.561 0.000 1.016 149 D CA 0.224 54.090 54.000 -0.224 0.000 0.870 149 D CB -0.256 40.488 40.800 -0.094 0.000 0.917 149 D HN 0.348 nan 8.370 nan 0.000 0.524 150 F N 1.242 120.605 119.950 -0.978 0.000 2.269 150 F HA -0.121 4.407 4.527 0.003 0.000 0.301 150 F C 2.480 177.656 175.800 -1.039 0.000 1.082 150 F CA 0.033 57.151 58.000 -1.471 0.000 1.360 150 F CB -1.282 37.025 39.000 -1.155 0.000 1.041 150 F HN 0.148 nan 8.300 nan 0.000 0.512 151 C N -0.767 118.286 119.300 -0.411 0.000 2.449 151 C HA -0.102 4.361 4.460 0.004 0.000 0.283 151 C C 2.120 177.072 174.990 -0.063 0.000 1.453 151 C CA 0.212 59.188 59.018 -0.070 0.000 1.779 151 C CB -1.718 26.038 27.740 0.028 0.000 1.779 151 C HN 0.485 nan 8.230 nan 0.000 0.546 152 Q N -0.241 119.432 119.800 -0.211 0.000 2.389 152 Q HA 0.153 4.496 4.340 0.004 0.000 0.204 152 Q C 0.116 176.181 176.000 0.108 0.000 0.944 152 Q CA 0.428 56.199 55.803 -0.053 0.000 0.908 152 Q CB 0.009 28.721 28.738 -0.043 0.000 1.002 152 Q HN 0.657 nan 8.270 nan 0.000 0.493 153 F N 1.296 121.239 119.950 -0.012 0.000 2.403 153 F HA 0.200 4.729 4.527 0.004 0.000 0.320 153 F C 1.088 176.947 175.800 0.098 0.000 1.176 153 F CA -1.083 56.897 58.000 -0.033 0.000 1.206 153 F CB 0.157 39.025 39.000 -0.221 0.000 1.235 153 F HN -0.182 nan 8.300 nan 0.000 0.565 154 R N 2.248 122.917 120.500 0.283 0.000 2.640 154 R HA 0.092 4.434 4.340 0.004 0.000 0.270 154 R C -2.256 174.255 176.300 0.352 0.000 1.024 154 R CA -1.134 55.104 56.100 0.231 0.000 1.085 154 R CB -0.338 30.046 30.300 0.140 0.000 0.963 154 R HN 0.282 nan 8.270 nan 0.000 0.426 155 P HA 0.078 nan 4.420 nan 0.000 0.271 155 P C -2.504 174.857 177.300 0.102 0.000 1.218 155 P CA -1.440 61.772 63.100 0.186 0.000 0.780 155 P CB 0.211 31.968 31.700 0.095 0.000 0.901 156 P HA 0.113 nan 4.420 nan 0.000 0.271 156 P C -0.680 176.596 177.300 -0.041 0.000 1.216 156 P CA 0.148 63.162 63.100 -0.144 0.000 0.776 156 P CB 0.519 32.021 31.700 -0.329 0.000 0.881 157 V N 4.614 124.533 119.914 0.008 0.000 2.686 157 V HA 0.400 4.523 4.120 0.004 0.000 0.306 157 V C 0.199 176.303 176.094 0.017 0.000 1.065 157 V CA -0.639 61.666 62.300 0.008 0.000 0.894 157 V CB 2.096 33.932 31.823 0.021 0.000 1.004 157 V HN 0.427 nan 8.190 nan 0.000 0.424 158 R N 2.829 123.334 120.500 0.008 0.000 2.312 158 R HA 0.562 4.904 4.340 0.004 0.000 0.310 158 R C -0.379 175.929 176.300 0.013 0.000 1.064 158 R CA -0.473 55.638 56.100 0.017 0.000 0.983 158 R CB 1.776 32.085 30.300 0.014 0.000 1.139 158 R HN 0.716 nan 8.270 nan 0.000 0.536 159 V N 0.064 119.988 119.914 0.017 0.000 3.096 159 V HA 0.159 4.281 4.120 0.004 0.000 0.306 159 V C 0.341 176.443 176.094 0.013 0.000 1.088 159 V CA -0.880 61.427 62.300 0.013 0.000 1.129 159 V CB 0.686 32.517 31.823 0.013 0.000 1.014 159 V HN 0.566 nan 8.190 nan 0.000 0.486 160 N N 2.616 121.322 118.700 0.010 0.000 2.416 160 N HA 0.198 4.940 4.740 0.004 0.000 0.265 160 N C -0.370 175.147 175.510 0.013 0.000 1.195 160 N CA 0.414 53.471 53.050 0.010 0.000 0.943 160 N CB 0.627 39.118 38.487 0.007 0.000 1.115 160 N HN 0.960 nan 8.380 nan 0.000 0.481 161 D N 0.511 120.921 120.400 0.016 0.000 3.078 161 D HA 0.205 4.847 4.640 0.004 0.000 0.363 161 D C 1.295 177.608 176.300 0.021 0.000 1.391 161 D CA -0.463 53.548 54.000 0.019 0.000 0.754 161 D CB -0.199 40.614 40.800 0.022 0.000 1.238 161 D HN 0.497 nan 8.370 nan 0.000 0.500 162 G N -0.208 108.603 108.800 0.018 0.000 2.462 162 G HA2 -0.170 3.792 3.960 0.004 0.000 0.220 162 G HA3 -0.170 3.792 3.960 0.004 0.000 0.220 162 G C 1.381 176.293 174.900 0.020 0.000 1.121 162 G CA 0.711 45.822 45.100 0.019 0.000 0.758 162 G HN 0.412 nan 8.290 nan 0.000 0.559 163 G N -0.196 108.614 108.800 0.017 0.000 2.813 163 G HA2 0.413 4.375 3.960 0.004 0.000 0.209 163 G HA3 0.413 4.375 3.960 0.004 0.000 0.209 163 G C 1.066 175.977 174.900 0.019 0.000 1.150 163 G CA 0.560 45.670 45.100 0.017 0.000 0.785 163 G HN 1.232 nan 8.290 nan 0.000 0.535 217 V N 4.580 124.497 119.914 0.005 0.000 2.343 217 V HA -0.123 3.999 4.120 0.004 0.000 0.247 217 V C 2.669 178.760 176.094 -0.006 0.000 1.051 217 V CA 2.653 64.952 62.300 -0.001 0.000 1.036 217 V CB -1.196 30.626 31.823 -0.002 0.000 0.654 217 V HN 0.931 nan 8.190 nan 0.000 0.451 218 T N 0.719 115.271 114.554 -0.003 0.000 2.684 218 T HA -0.217 4.135 4.350 0.004 0.000 0.267 218 T C 1.903 176.601 174.700 -0.004 0.000 1.036 218 T CA 2.026 64.124 62.100 -0.004 0.000 1.148 218 T CB -0.376 68.491 68.868 -0.002 0.000 0.863 218 T HN 0.333 nan 8.240 nan 0.000 0.436 219 L N 1.287 122.510 121.223 -0.001 0.000 2.056 219 L HA -0.008 4.335 4.340 0.004 0.000 0.207 219 L C 2.273 179.142 176.870 -0.001 0.000 1.078 219 L CA 1.785 56.625 54.840 0.000 0.000 0.749 219 L CB -0.684 41.377 42.059 0.004 0.000 0.901 219 L HN 0.227 nan 8.230 nan 0.000 0.433 220 E N -0.411 119.788 120.200 -0.002 0.000 2.085 220 E HA -0.243 4.109 4.350 0.004 0.000 0.194 220 E C 2.240 178.829 176.600 -0.018 0.000 0.994 220 E CA 1.833 58.230 56.400 -0.005 0.000 0.801 220 E CB -0.308 29.389 29.700 -0.004 0.000 0.743 220 E HN 0.512 nan 8.360 nan 0.000 0.453 221 L N 0.236 121.444 121.223 -0.024 0.000 2.109 221 L HA -0.118 4.224 4.340 0.004 0.000 0.207 221 L C 2.603 179.459 176.870 -0.024 0.000 1.086 221 L CA 0.691 55.511 54.840 -0.034 0.000 0.760 221 L CB -0.295 41.744 42.059 -0.033 0.000 0.910 221 L HN 0.129 nan 8.230 nan 0.000 0.437 222 S N -0.800 114.891 115.700 -0.014 0.000 2.368 222 S HA -0.188 4.284 4.470 0.004 0.000 0.225 222 S C 1.978 176.574 174.600 -0.007 0.000 1.030 222 S CA 1.308 59.503 58.200 -0.009 0.000 0.999 222 S CB 0.076 63.272 63.200 -0.005 0.000 0.844 222 S HN 0.395 nan 8.310 nan 0.000 0.459 223 Q N -0.039 119.757 119.800 -0.006 0.000 2.324 223 Q HA 0.316 4.658 4.340 0.004 0.000 0.207 223 Q C 0.807 176.806 176.000 -0.001 0.000 0.928 223 Q CA 0.123 55.926 55.803 -0.001 0.000 0.890 223 Q CB -0.289 28.451 28.738 0.004 0.000 1.001 223 Q HN 0.588 nan 8.270 nan 0.000 0.517 224 L N 2.677 123.896 121.223 -0.008 0.000 3.954 224 L HA -0.278 4.065 4.340 0.004 0.000 0.462 224 L C 1.385 178.261 176.870 0.010 0.000 1.195 224 L CA 0.321 55.155 54.840 -0.009 0.000 0.739 224 L CB -1.653 40.390 42.059 -0.027 0.000 1.599 224 L HN 0.216 nan 8.230 nan 0.000 0.838 225 S N -1.035 114.677 115.700 0.019 0.000 2.399 225 S HA -0.102 4.371 4.470 0.004 0.000 0.231 225 S C 1.532 176.160 174.600 0.048 0.000 1.022 225 S CA 1.041 59.259 58.200 0.029 0.000 0.983 225 S CB 0.021 63.236 63.200 0.026 0.000 0.803 225 S HN 0.529 nan 8.310 nan 0.000 0.480 226 M N 0.524 120.157 119.600 0.056 0.000 2.495 226 M HA 0.358 4.840 4.480 0.004 0.000 0.237 226 M C 1.602 177.949 176.300 0.079 0.000 1.131 226 M CA 0.106 55.458 55.300 0.087 0.000 1.032 226 M CB -0.646 32.012 32.600 0.098 0.000 1.513 226 M HN 0.374 nan 8.290 nan 0.000 0.488 227 L N 1.769 123.018 121.223 0.044 0.000 2.027 227 L HA -0.023 4.319 4.340 0.004 0.000 0.206 227 L C -0.834 176.047 176.870 0.018 0.000 1.074 227 L CA 2.291 57.143 54.840 0.021 0.000 0.745 227 L CB -1.718 40.339 42.059 -0.003 0.000 0.898 227 L HN 0.066 nan 8.230 nan 0.000 0.433 228 P HA -0.201 nan 4.420 nan 0.000 0.215 228 P C 1.253 178.569 177.300 0.026 0.000 1.157 228 P CA 1.746 64.865 63.100 0.032 0.000 0.868 228 P CB -0.098 31.636 31.700 0.058 0.000 0.788 229 H N -0.610 118.459 119.070 -0.000 0.000 2.326 229 H HA -0.026 4.532 4.556 0.004 0.000 0.301 229 H C 1.802 177.052 175.328 -0.131 0.000 1.081 229 H CA 1.458 57.511 56.048 0.009 0.000 1.334 229 H CB -0.853 28.979 29.762 0.117 0.000 1.385 229 H HN -0.045 nan 8.280 nan 0.000 0.504 230 L N -0.436 120.720 121.223 -0.112 0.000 2.156 230 L HA -0.031 4.312 4.340 0.004 0.000 0.208 230 L C 2.768 179.463 176.870 -0.291 0.000 1.095 230 L CA 0.738 55.416 54.840 -0.271 0.000 0.770 230 L CB -0.556 41.406 42.059 -0.163 0.000 0.914 230 L HN 0.412 nan 8.230 nan 0.000 0.439 231 A N 0.051 122.761 122.820 -0.184 0.000 1.898 231 A HA -0.217 4.105 4.320 0.004 0.000 0.216 231 A C 1.902 179.320 177.584 -0.275 0.000 1.181 231 A CA 1.852 53.800 52.037 -0.148 0.000 0.620 231 A CB -0.441 18.528 19.000 -0.052 0.000 0.819 231 A HN 0.309 nan 8.150 nan 0.000 0.442 232 D N -0.399 119.760 120.400 -0.402 0.000 2.117 232 D HA -0.139 4.504 4.640 0.004 0.000 0.197 232 D C 1.855 177.469 176.300 -1.143 0.000 0.987 232 D CA 1.364 54.967 54.000 -0.662 0.000 0.829 232 D CB -0.421 39.992 40.800 -0.645 0.000 0.961 232 D HN 0.361 nan 8.370 nan 0.000 0.460 233 L N 0.474 120.959 121.223 -1.230 0.000 2.017 233 L HA -0.136 4.207 4.340 0.004 0.000 0.208 233 L C 2.171 178.718 176.870 -0.539 0.000 1.073 233 L CA 1.408 55.572 54.840 -1.126 0.000 0.745 233 L CB -0.505 41.015 42.059 -0.898 0.000 0.894 233 L HN -0.115 nan 8.230 nan 0.000 0.432 234 V N -1.112 118.566 119.914 -0.394 0.000 2.358 234 V HA -0.241 3.881 4.120 0.004 0.000 0.246 234 V C 2.746 178.759 176.094 -0.136 0.000 1.047 234 V CA 1.759 63.938 62.300 -0.202 0.000 1.035 234 V CB -0.500 31.243 31.823 -0.133 0.000 0.658 234 V HN 0.621 nan 8.190 nan 0.000 0.452 235 S N -1.184 114.412 115.700 -0.173 0.000 2.356 235 S HA -0.266 4.206 4.470 0.004 0.000 0.223 235 S C 1.998 176.547 174.600 -0.085 0.000 1.032 235 S CA 2.019 60.147 58.200 -0.120 0.000 1.005 235 S CB -0.467 62.655 63.200 -0.130 0.000 0.867 235 S HN 0.681 nan 8.310 nan 0.000 0.449 236 Y N 2.034 122.163 120.300 -0.286 0.000 2.114 236 Y HA -0.177 4.376 4.550 0.004 0.000 0.282 236 Y C 2.515 178.367 175.900 -0.080 0.000 1.165 236 Y CA 2.176 60.178 58.100 -0.163 0.000 1.148 236 Y CB -0.710 37.625 38.460 -0.208 0.000 0.972 236 Y HN 0.283 nan 8.280 nan 0.000 0.504 237 S N 0.558 116.294 115.700 0.060 0.000 2.383 237 S HA -0.161 4.311 4.470 0.004 0.000 0.227 237 S C 1.977 176.544 174.600 -0.056 0.000 1.026 237 S CA 1.534 59.744 58.200 0.017 0.000 0.981 237 S CB -0.473 62.763 63.200 0.059 0.000 0.818 237 S HN 0.508 nan 8.310 nan 0.000 0.472 238 I N 1.794 122.323 120.570 -0.068 0.000 2.226 238 I HA -0.267 3.905 4.170 0.004 0.000 0.245 238 I C 2.682 178.746 176.117 -0.089 0.000 1.100 238 I CA 1.254 62.506 61.300 -0.081 0.000 1.374 238 I CB -0.505 37.431 38.000 -0.106 0.000 1.057 238 I HN 0.342 nan 8.210 nan 0.000 0.413 239 Q N 0.660 120.393 119.800 -0.112 0.000 2.061 239 Q HA -0.225 4.117 4.340 0.004 0.000 0.204 239 Q C 2.243 178.169 176.000 -0.122 0.000 0.984 239 Q CA 1.315 57.048 55.803 -0.117 0.000 0.846 239 Q CB -0.131 28.524 28.738 -0.138 0.000 0.902 239 Q HN 0.371 nan 8.270 nan 0.000 0.421 240 K N 0.225 120.518 120.400 -0.178 0.000 2.057 240 K HA -0.081 4.241 4.320 0.004 0.000 0.207 240 K C 2.131 178.728 176.600 -0.004 0.000 1.049 240 K CA 0.827 57.040 56.287 -0.123 0.000 0.931 240 K CB -0.618 31.779 32.500 -0.171 0.000 0.714 240 K HN 0.094 nan 8.250 nan 0.000 0.440 241 V N 1.848 121.757 119.914 -0.007 0.000 2.407 241 V HA -0.207 3.915 4.120 0.004 0.000 0.248 241 V C 2.343 178.456 176.094 0.031 0.000 1.055 241 V CA 1.341 63.664 62.300 0.038 0.000 1.049 241 V CB -0.423 31.398 31.823 -0.004 0.000 0.662 241 V HN 0.181 nan 8.190 nan 0.000 0.455 242 I N 0.712 121.270 120.570 -0.020 0.000 2.163 242 I HA -0.198 3.975 4.170 0.004 0.000 0.243 242 I C 2.608 178.703 176.117 -0.037 0.000 1.085 242 I CA 1.823 63.102 61.300 -0.036 0.000 1.347 242 I CB -0.930 37.052 38.000 -0.029 0.000 1.044 242 I HN 0.408 nan 8.210 nan 0.000 0.408 243 G N 0.475 109.270 108.800 -0.009 0.000 2.418 243 G HA2 -0.318 3.644 3.960 0.004 0.000 0.217 243 G HA3 -0.318 3.644 3.960 0.004 0.000 0.217 243 G C 1.613 176.520 174.900 0.011 0.000 1.158 243 G CA 0.637 45.737 45.100 0.000 0.000 0.771 243 G HN 0.361 nan 8.290 nan 0.000 0.545 244 F N 2.413 122.309 119.950 -0.090 0.000 2.102 244 F HA 0.091 4.621 4.527 0.004 0.000 0.298 244 F C 2.791 178.478 175.800 -0.188 0.000 1.105 244 F CA 1.426 59.372 58.000 -0.090 0.000 1.239 244 F CB -0.354 38.622 39.000 -0.040 0.000 0.991 244 F HN 0.224 nan 8.300 nan 0.000 0.474 245 A N 0.447 123.099 122.820 -0.280 0.000 1.908 245 A HA -0.253 4.069 4.320 0.004 0.000 0.218 245 A C 2.200 179.288 177.584 -0.828 0.000 1.181 245 A CA 2.043 53.633 52.037 -0.745 0.000 0.627 245 A CB -0.799 17.663 19.000 -0.896 0.000 0.818 245 A HN 0.505 nan 8.150 nan 0.000 0.445 246 K N -1.044 119.121 120.400 -0.392 0.000 2.280 246 K HA 0.019 4.341 4.320 0.004 0.000 0.202 246 K C 1.572 178.117 176.600 -0.091 0.000 1.047 246 K CA 1.330 57.565 56.287 -0.087 0.000 0.942 246 K CB -0.180 32.322 32.500 0.004 0.000 0.739 246 K HN 0.539 nan 8.250 nan 0.000 0.457 247 M N 0.502 119.967 119.600 -0.225 0.000 2.495 247 M HA 0.124 4.607 4.480 0.004 0.000 0.237 247 M C 0.088 176.231 176.300 -0.262 0.000 1.131 247 M CA 0.110 55.288 55.300 -0.204 0.000 1.032 247 M CB 0.321 32.800 32.600 -0.201 0.000 1.513 247 M HN -0.018 nan 8.290 nan 0.000 0.488 248 I N 2.631 122.986 120.570 -0.357 0.000 2.598 248 I HA 0.045 4.217 4.170 0.004 0.000 0.284 248 I C -2.011 174.057 176.117 -0.082 0.000 1.140 248 I CA -1.723 59.407 61.300 -0.283 0.000 1.420 248 I CB 0.046 37.867 38.000 -0.299 0.000 1.387 248 I HN -0.221 nan 8.210 nan 0.000 0.553 249 P HA -0.010 nan 4.420 nan 0.000 0.260 249 P C 0.817 178.129 177.300 0.020 0.000 1.185 249 P CA 0.868 63.958 63.100 -0.017 0.000 0.763 249 P CB 0.496 32.183 31.700 -0.022 0.000 0.776 250 G N 2.966 111.786 108.800 0.034 0.000 2.258 250 G HA2 -0.372 3.590 3.960 0.004 0.000 0.233 250 G HA3 -0.372 3.590 3.960 0.004 0.000 0.233 250 G C 0.900 175.835 174.900 0.059 0.000 1.006 250 G CA 0.110 45.231 45.100 0.035 0.000 0.620 250 G HN 0.475 nan 8.290 nan 0.000 0.511 251 F N 1.941 121.856 119.950 -0.058 0.000 2.126 251 F HA 0.061 4.590 4.527 0.004 0.000 0.299 251 F C 2.624 178.397 175.800 -0.045 0.000 1.096 251 F CA 2.328 60.295 58.000 -0.055 0.000 1.255 251 F CB -0.075 38.880 39.000 -0.075 0.000 0.997 251 F HN 0.197 nan 8.300 nan 0.000 0.479 252 R N 0.036 120.570 120.500 0.057 0.000 2.307 252 R HA -0.079 4.264 4.340 0.004 0.000 0.199 252 R C 1.235 177.487 176.300 -0.079 0.000 1.000 252 R CA 0.837 56.922 56.100 -0.026 0.000 1.023 252 R CB -0.331 29.991 30.300 0.036 0.000 0.908 252 R HN 0.301 nan 8.270 nan 0.000 0.473 253 D N 0.586 120.939 120.400 -0.078 0.000 2.317 253 D HA -0.026 4.617 4.640 0.004 0.000 0.211 253 D C 0.646 176.877 176.300 -0.116 0.000 0.966 253 D CA 0.662 54.616 54.000 -0.077 0.000 0.876 253 D CB 0.147 40.918 40.800 -0.050 0.000 0.927 253 D HN 0.158 nan 8.370 nan 0.000 0.519 254 L N 1.189 122.293 121.223 -0.198 0.000 2.464 254 L HA 0.117 4.459 4.340 0.004 0.000 0.264 254 L C 1.234 177.986 176.870 -0.198 0.000 1.199 254 L CA -0.479 54.225 54.840 -0.227 0.000 0.818 254 L CB 0.411 42.243 42.059 -0.378 0.000 1.102 254 L HN -0.026 nan 8.230 nan 0.000 0.473 255 T N -1.905 112.558 114.554 -0.152 0.000 2.903 255 T HA -0.036 4.316 4.350 0.004 0.000 0.314 255 T C 1.217 175.833 174.700 -0.141 0.000 1.078 255 T CA -0.074 61.956 62.100 -0.118 0.000 1.114 255 T CB 1.198 70.014 68.868 -0.085 0.000 0.987 255 T HN 0.646 nan 8.240 nan 0.000 0.548 256 S N 1.092 116.731 115.700 -0.101 0.000 2.374 256 S HA -0.186 4.286 4.470 0.004 0.000 0.227 256 S C 1.810 176.362 174.600 -0.080 0.000 1.037 256 S CA 1.934 60.083 58.200 -0.086 0.000 1.024 256 S CB -0.666 62.503 63.200 -0.051 0.000 0.861 256 S HN 0.856 nan 8.310 nan 0.000 0.456 257 E N 1.085 121.244 120.200 -0.069 0.000 2.085 257 E HA -0.120 4.233 4.350 0.004 0.000 0.194 257 E C 1.857 178.417 176.600 -0.066 0.000 0.994 257 E CA 1.524 57.890 56.400 -0.056 0.000 0.801 257 E CB -0.270 29.402 29.700 -0.046 0.000 0.743 257 E HN 0.460 nan 8.360 nan 0.000 0.453 258 D N 0.307 120.651 120.400 -0.093 0.000 2.144 258 D HA -0.118 4.525 4.640 0.004 0.000 0.200 258 D C 1.930 178.150 176.300 -0.132 0.000 0.978 258 D CA 0.822 54.760 54.000 -0.104 0.000 0.833 258 D CB -0.162 40.565 40.800 -0.122 0.000 0.961 258 D HN 0.239 nan 8.370 nan 0.000 0.470 259 Q N -0.109 119.558 119.800 -0.222 0.000 2.061 259 Q HA -0.139 4.203 4.340 0.004 0.000 0.204 259 Q C 2.126 178.149 176.000 0.039 0.000 0.984 259 Q CA 0.837 56.490 55.803 -0.249 0.000 0.846 259 Q CB 0.068 28.612 28.738 -0.322 0.000 0.902 259 Q HN 0.298 nan 8.270 nan 0.000 0.421 260 I N -0.035 120.535 120.570 0.000 0.000 2.252 260 I HA -0.183 3.990 4.170 0.004 0.000 0.245 260 I C 2.344 178.464 176.117 0.006 0.000 1.102 260 I CA 0.914 62.223 61.300 0.016 0.000 1.385 260 I CB -1.195 36.799 38.000 -0.011 0.000 1.064 260 I HN 0.053 nan 8.210 nan 0.000 0.414 261 V N 1.274 121.184 119.914 -0.008 0.000 2.287 261 V HA -0.271 3.852 4.120 0.004 0.000 0.248 261 V C 2.654 178.756 176.094 0.013 0.000 1.053 261 V CA 1.623 63.918 62.300 -0.008 0.000 1.027 261 V CB -0.560 31.254 31.823 -0.015 0.000 0.646 261 V HN 0.327 nan 8.190 nan 0.000 0.447 262 L N -1.042 120.210 121.223 0.048 0.000 2.046 262 L HA -0.183 4.159 4.340 0.004 0.000 0.208 262 L C 2.401 179.326 176.870 0.090 0.000 1.077 262 L CA 1.446 56.342 54.840 0.094 0.000 0.747 262 L CB -0.497 41.674 42.059 0.187 0.000 0.896 262 L HN 0.308 nan 8.230 nan 0.000 0.432 263 L N -0.387 120.899 121.223 0.106 0.000 2.027 263 L HA -0.205 4.138 4.340 0.004 0.000 0.206 263 L C 2.636 179.486 176.870 -0.033 0.000 1.074 263 L CA 1.415 56.283 54.840 0.046 0.000 0.745 263 L CB -0.357 41.739 42.059 0.062 0.000 0.898 263 L HN 0.176 nan 8.230 nan 0.000 0.433 264 K N -0.251 120.118 120.400 -0.051 0.000 2.097 264 K HA -0.124 4.198 4.320 0.004 0.000 0.205 264 K C 2.275 178.813 176.600 -0.102 0.000 1.050 264 K CA 1.652 57.867 56.287 -0.119 0.000 0.938 264 K CB -0.146 32.286 32.500 -0.114 0.000 0.718 264 K HN 0.364 nan 8.250 nan 0.000 0.442 265 S N 0.340 116.014 115.700 -0.043 0.000 2.436 265 S HA -0.085 4.388 4.470 0.004 0.000 0.228 265 S C 1.984 176.577 174.600 -0.011 0.000 1.014 265 S CA 1.153 59.342 58.200 -0.020 0.000 0.950 265 S CB -0.065 63.133 63.200 -0.003 0.000 0.784 265 S HN 0.268 nan 8.310 nan 0.000 0.504 266 S N 1.164 116.855 115.700 -0.014 0.000 2.503 266 S HA 0.508 4.980 4.470 0.004 0.000 0.215 266 S C 1.960 176.543 174.600 -0.028 0.000 1.003 266 S CA 0.254 58.447 58.200 -0.013 0.000 0.910 266 S CB -0.319 62.882 63.200 0.002 0.000 0.790 266 S HN 0.633 nan 8.310 nan 0.000 0.514 267 A N 2.561 125.351 122.820 -0.049 0.000 1.884 267 A HA -0.118 4.204 4.320 0.004 0.000 0.219 267 A C 2.106 179.675 177.584 -0.026 0.000 1.197 267 A CA 1.962 53.963 52.037 -0.061 0.000 0.637 267 A CB -1.053 17.862 19.000 -0.143 0.000 0.827 267 A HN 0.555 nan 8.150 nan 0.000 0.450 268 I N 0.147 120.734 120.570 0.028 0.000 2.361 268 I HA -0.197 3.975 4.170 0.004 0.000 0.251 268 I C 2.175 178.225 176.117 -0.112 0.000 1.133 268 I CA 1.865 63.148 61.300 -0.028 0.000 1.413 268 I CB -0.413 37.541 38.000 -0.076 0.000 1.073 268 I HN 0.494 nan 8.210 nan 0.000 0.424 269 E N -0.563 119.584 120.200 -0.089 0.000 2.072 269 E HA -0.161 4.191 4.350 0.004 0.000 0.191 269 E C 2.237 178.784 176.600 -0.087 0.000 0.985 269 E CA 1.565 57.892 56.400 -0.121 0.000 0.801 269 E CB -0.181 29.462 29.700 -0.094 0.000 0.750 269 E HN 0.366 nan 8.360 nan 0.000 0.452 270 V N 1.158 121.038 119.914 -0.056 0.000 2.427 270 V HA -0.218 3.905 4.120 0.004 0.000 0.248 270 V C 2.138 178.221 176.094 -0.019 0.000 1.051 270 V CA 1.058 63.330 62.300 -0.048 0.000 1.048 270 V CB -0.323 31.470 31.823 -0.050 0.000 0.666 270 V HN 0.175 nan 8.190 nan 0.000 0.456 271 I N -0.291 120.265 120.570 -0.023 0.000 2.163 271 I HA -0.269 3.904 4.170 0.004 0.000 0.243 271 I C 2.411 178.544 176.117 0.027 0.000 1.085 271 I CA 1.877 63.176 61.300 -0.003 0.000 1.347 271 I CB -0.529 37.435 38.000 -0.060 0.000 1.044 271 I HN 0.221 nan 8.210 nan 0.000 0.408 272 M N -1.263 118.320 119.600 -0.028 0.000 2.117 272 M HA -0.208 4.275 4.480 0.004 0.000 0.262 272 M C 2.188 178.628 176.300 0.234 0.000 1.065 272 M CA 1.486 56.805 55.300 0.033 0.000 1.114 272 M CB -0.472 32.024 32.600 -0.173 0.000 1.361 272 M HN 0.245 nan 8.290 nan 0.000 0.408 273 L N 1.256 122.587 121.223 0.180 0.000 2.005 273 L HA -0.179 4.164 4.340 0.004 0.000 0.207 273 L C 2.673 179.707 176.870 0.273 0.000 1.072 273 L CA 1.906 56.909 54.840 0.271 0.000 0.744 273 L CB -0.737 41.386 42.059 0.106 0.000 0.895 273 L HN 0.295 nan 8.230 nan 0.000 0.433 274 R N -0.582 120.033 120.500 0.191 0.000 2.148 274 R HA -0.087 4.255 4.340 0.004 0.000 0.227 274 R C 2.007 178.575 176.300 0.448 0.000 1.103 274 R CA 1.415 57.689 56.100 0.290 0.000 0.983 274 R CB -1.152 29.306 30.300 0.263 0.000 0.874 274 R HN 0.571 nan 8.270 nan 0.000 0.451 275 S N 0.627 116.586 115.700 0.432 0.000 2.474 275 S HA -0.159 4.314 4.470 0.004 0.000 0.235 275 S C 1.698 176.676 174.600 0.629 0.000 0.997 275 S CA 0.975 59.507 58.200 0.554 0.000 0.949 275 S CB -0.652 62.815 63.200 0.443 0.000 0.766 275 S HN 0.525 nan 8.310 nan 0.000 0.517 276 N N 1.497 120.470 118.700 0.455 0.000 2.348 276 N HA -0.199 4.544 4.740 0.004 0.000 0.185 276 N C 1.772 177.435 175.510 0.255 0.000 1.019 276 N CA 1.316 54.550 53.050 0.307 0.000 0.880 276 N CB -0.193 38.401 38.487 0.179 0.000 0.965 276 N HN 0.774 nan 8.380 nan 0.000 0.437 277 E N 0.078 120.423 120.200 0.241 0.000 2.152 277 E HA -0.096 4.256 4.350 0.004 0.000 0.192 277 E C 1.757 178.562 176.600 0.342 0.000 0.983 277 E CA 1.216 57.714 56.400 0.162 0.000 0.818 277 E CB 0.101 29.783 29.700 -0.030 0.000 0.758 277 E HN 0.416 nan 8.360 nan 0.000 0.467 278 S N -0.549 115.444 115.700 0.489 0.000 2.486 278 S HA 0.018 4.491 4.470 0.004 0.000 0.220 278 S C 0.592 175.369 174.600 0.295 0.000 1.011 278 S CA -0.590 57.855 58.200 0.408 0.000 0.921 278 S CB -0.273 63.120 63.200 0.321 0.000 0.785 278 S HN 0.222 nan 8.310 nan 0.000 0.517 279 F N 3.203 123.226 119.950 0.123 0.000 2.602 279 F HA 0.429 4.958 4.527 0.004 0.000 0.367 279 F C 0.440 176.166 175.800 -0.123 0.000 1.126 279 F CA 0.723 58.583 58.000 -0.232 0.000 1.321 279 F CB 0.792 39.548 39.000 -0.407 0.000 1.094 279 F HN 0.097 nan 8.300 nan 0.000 0.594 280 T N 6.807 120.834 114.554 -0.878 0.000 2.921 280 T HA 0.305 4.657 4.350 0.004 0.000 0.297 280 T C 0.549 174.835 174.700 -0.691 0.000 1.013 280 T CA -0.758 61.028 62.100 -0.524 0.000 0.990 280 T CB 1.104 69.805 68.868 -0.279 0.000 1.023 280 T HN 0.733 nan 8.240 nan 0.000 0.447 281 M N 2.490 121.903 119.600 -0.311 0.000 2.659 281 M HA 0.064 4.546 4.480 0.004 0.000 0.243 281 M C 0.993 177.197 176.300 -0.160 0.000 1.111 281 M CA 0.438 55.626 55.300 -0.188 0.000 1.070 281 M CB -0.034 32.548 32.600 -0.030 0.000 1.525 281 M HN 0.600 nan 8.290 nan 0.000 0.517 282 D N 1.699 121.997 120.400 -0.170 0.000 2.123 282 D HA -0.165 4.477 4.640 0.004 0.000 0.196 282 D C 1.053 177.280 176.300 -0.121 0.000 0.992 282 D CA 1.547 55.476 54.000 -0.119 0.000 0.833 282 D CB -0.095 40.642 40.800 -0.105 0.000 0.954 282 D HN 0.540 nan 8.370 nan 0.000 0.455 283 D N -1.923 118.371 120.400 -0.176 0.000 2.615 283 D HA -0.017 4.626 4.640 0.004 0.000 0.274 283 D C 0.180 176.368 176.300 -0.188 0.000 1.512 283 D CA -0.131 53.785 54.000 -0.141 0.000 0.803 283 D CB -0.018 40.720 40.800 -0.103 0.000 1.182 283 D HN -0.149 nan 8.370 nan 0.000 0.473 284 M N 0.484 119.885 119.600 -0.331 0.000 2.537 284 M HA -0.164 4.319 4.480 0.004 0.000 0.205 284 M C -0.380 175.656 176.300 -0.441 0.000 0.450 284 M CA 0.745 55.805 55.300 -0.401 0.000 0.553 284 M CB -3.108 29.447 32.600 -0.074 0.000 2.046 284 M HN 0.465 nan 8.290 nan 0.000 0.797 285 S N -1.699 113.648 115.700 -0.588 0.000 2.638 285 S HA 0.777 5.249 4.470 0.004 0.000 0.302 285 S C -0.553 173.837 174.600 -0.349 0.000 1.096 285 S CA -0.842 57.201 58.200 -0.262 0.000 0.953 285 S CB 2.182 65.341 63.200 -0.068 0.000 1.107 285 S HN 0.451 nan 8.310 nan 0.000 0.503 286 W N 1.776 123.146 121.300 0.116 0.000 2.357 286 W HA 0.307 4.969 4.660 0.004 0.000 0.317 286 W C -0.502 176.061 176.519 0.073 0.000 1.101 286 W CA -0.547 56.913 57.345 0.193 0.000 1.380 286 W CB 1.049 30.741 29.460 0.388 0.000 1.266 286 W HN 0.530 nan 8.180 nan 0.000 0.419 287 T N 3.234 117.869 114.554 0.134 0.000 2.762 287 T HA 0.168 4.520 4.350 0.004 0.000 0.303 287 T C 0.418 175.104 174.700 -0.024 0.000 0.977 287 T CA -0.120 61.993 62.100 0.023 0.000 0.961 287 T CB 0.467 69.325 68.868 -0.016 0.000 0.944 287 T HN 0.411 nan 8.240 nan 0.000 0.481 288 C N 3.428 122.673 119.300 -0.091 0.000 2.994 288 C HA 0.700 5.163 4.460 0.004 0.000 0.284 288 C C 1.584 176.580 174.990 0.009 0.000 1.404 288 C CA -0.340 58.517 59.018 -0.270 0.000 1.775 288 C CB -1.402 26.137 27.740 -0.334 0.000 2.458 288 C HN 1.161 nan 8.230 nan 0.000 0.593 289 G N 1.929 110.764 108.800 0.059 0.000 2.384 289 G HA2 0.037 4.000 3.960 0.004 0.000 0.150 289 G HA3 0.037 4.000 3.960 0.004 0.000 0.150 289 G C -0.713 174.209 174.900 0.037 0.000 1.269 289 G CA -0.263 44.897 45.100 0.100 0.000 1.094 289 G HN 0.453 nan 8.290 nan 0.000 0.467 290 N N 0.312 119.029 118.700 0.030 0.000 2.231 290 N HA 0.203 4.945 4.740 0.004 0.000 0.223 290 N C 1.340 176.774 175.510 -0.126 0.000 1.329 290 N CA 0.938 53.957 53.050 -0.052 0.000 0.889 290 N CB 0.392 38.837 38.487 -0.070 0.000 1.125 290 N HN 0.756 nan 8.380 nan 0.000 0.447 291 Q N -0.856 118.863 119.800 -0.135 0.000 2.182 291 Q HA -0.285 4.058 4.340 0.004 0.000 0.213 291 Q C 0.894 176.744 176.000 -0.249 0.000 1.000 291 Q CA 2.239 57.948 55.803 -0.157 0.000 0.889 291 Q CB -0.280 28.384 28.738 -0.124 0.000 0.932 291 Q HN 0.637 nan 8.270 nan 0.000 0.415 292 D N -0.789 119.381 120.400 -0.384 0.000 2.123 292 D HA -0.151 4.492 4.640 0.004 0.000 0.196 292 D C 0.503 176.422 176.300 -0.635 0.000 0.992 292 D CA 1.322 54.968 54.000 -0.590 0.000 0.833 292 D CB -0.086 40.158 40.800 -0.927 0.000 0.954 292 D HN 0.447 nan 8.370 nan 0.000 0.455 293 Y N -0.169 120.007 120.300 -0.206 0.000 2.756 293 Y HA 0.253 4.805 4.550 0.003 0.000 0.300 293 Y C 0.562 176.029 175.900 -0.722 0.000 1.113 293 Y CA -0.610 57.262 58.100 -0.380 0.000 1.291 293 Y CB 0.259 38.750 38.460 0.052 0.000 1.175 293 Y HN -0.314 nan 8.280 nan 0.000 0.534 294 K N 1.336 121.429 120.400 -0.512 0.000 2.240 294 K HA 0.343 4.665 4.320 0.004 0.000 0.271 294 K C -1.660 174.723 176.600 -0.361 0.000 1.018 294 K CA -0.480 55.590 56.287 -0.361 0.000 0.874 294 K CB 0.585 32.993 32.500 -0.154 0.000 1.098 294 K HN 0.184 nan 8.250 nan 0.000 0.458 295 Y N 3.150 123.600 120.300 0.251 0.000 2.331 295 Y HA 0.435 4.987 4.550 0.003 0.000 0.338 295 Y C 0.295 176.431 175.900 0.393 0.000 0.992 295 Y CA -0.981 57.291 58.100 0.286 0.000 1.121 295 Y CB 1.580 40.199 38.460 0.264 0.000 1.184 295 Y HN 0.381 nan 8.280 nan 0.000 0.469 296 R N 0.464 121.223 120.500 0.433 0.000 2.939 296 R HA 0.412 4.755 4.340 0.004 0.000 0.254 296 R C 1.014 177.536 176.300 0.369 0.000 1.123 296 R CA -0.772 55.544 56.100 0.361 0.000 1.020 296 R CB 1.453 31.869 30.300 0.194 0.000 1.206 296 R HN 0.612 nan 8.270 nan 0.000 0.491 297 V N -1.325 118.782 119.914 0.321 0.000 2.469 297 V HA -0.245 3.877 4.120 0.004 0.000 0.251 297 V C 1.853 178.061 176.094 0.190 0.000 1.064 297 V CA 2.186 64.649 62.300 0.272 0.000 1.066 297 V CB -0.892 31.060 31.823 0.215 0.000 0.667 297 V HN 0.874 nan 8.190 nan 0.000 0.461 298 S N -0.087 115.708 115.700 0.159 0.000 2.447 298 S HA -0.204 4.269 4.470 0.004 0.000 0.233 298 S C 1.588 176.261 174.600 0.122 0.000 1.006 298 S CA 1.335 59.606 58.200 0.119 0.000 0.957 298 S CB -0.658 62.598 63.200 0.093 0.000 0.773 298 S HN 0.670 nan 8.310 nan 0.000 0.507 299 D N 1.550 122.045 120.400 0.158 0.000 2.183 299 D HA 0.016 4.658 4.640 0.004 0.000 0.203 299 D C 2.077 178.451 176.300 0.122 0.000 0.969 299 D CA 0.831 54.924 54.000 0.155 0.000 0.842 299 D CB -0.259 40.681 40.800 0.234 0.000 0.957 299 D HN 0.355 nan 8.370 nan 0.000 0.484 300 V N 1.590 121.579 119.914 0.126 0.000 2.427 300 V HA -0.212 3.911 4.120 0.004 0.000 0.248 300 V C 2.808 178.976 176.094 0.124 0.000 1.051 300 V CA 2.104 64.465 62.300 0.102 0.000 1.048 300 V CB -1.013 30.864 31.823 0.090 0.000 0.666 300 V HN 0.348 nan 8.190 nan 0.000 0.456 301 T N -1.408 113.213 114.554 0.112 0.000 2.788 301 T HA -0.233 4.120 4.350 0.004 0.000 0.268 301 T C 1.721 176.457 174.700 0.060 0.000 1.044 301 T CA 1.347 63.498 62.100 0.086 0.000 1.139 301 T CB -0.399 68.514 68.868 0.075 0.000 0.867 301 T HN 0.438 nan 8.240 nan 0.000 0.454 302 K N 1.255 121.694 120.400 0.064 0.000 2.504 302 K HA 0.304 4.627 4.320 0.004 0.000 0.195 302 K C 1.900 178.522 176.600 0.036 0.000 1.036 302 K CA 0.622 56.937 56.287 0.047 0.000 0.984 302 K CB -0.054 32.480 32.500 0.056 0.000 0.788 302 K HN 0.498 nan 8.250 nan 0.000 0.488 303 A N 0.142 122.990 122.820 0.047 0.000 2.423 303 A HA 0.332 4.654 4.320 0.004 0.000 0.246 303 A C 1.089 178.649 177.584 -0.040 0.000 1.278 303 A CA 0.390 52.444 52.037 0.030 0.000 0.903 303 A CB 0.096 19.139 19.000 0.072 0.000 0.997 303 A HN 0.304 nan 8.150 nan 0.000 0.510 304 G N -0.785 107.980 108.800 -0.059 0.000 2.131 304 G HA2 -0.179 3.783 3.960 0.004 0.000 0.223 304 G HA3 -0.179 3.783 3.960 0.004 0.000 0.223 304 G C -0.010 174.729 174.900 -0.268 0.000 0.990 304 G CA 0.152 45.155 45.100 -0.163 0.000 0.671 304 G HN 0.627 nan 8.290 nan 0.000 0.521 305 H N 0.351 119.404 119.070 -0.029 0.000 2.544 305 H HA 0.738 5.297 4.556 0.004 0.000 0.342 305 H C 0.621 175.947 175.328 -0.003 0.000 1.185 305 H CA 0.433 56.466 56.048 -0.025 0.000 1.264 305 H CB 1.888 31.642 29.762 -0.013 0.000 1.607 305 H HN 0.508 nan 8.280 nan 0.000 0.550 306 S N 0.470 116.255 115.700 0.143 0.000 2.726 306 S HA 0.164 4.637 4.470 0.004 0.000 0.308 306 S C 0.956 175.605 174.600 0.083 0.000 1.115 306 S CA -0.819 57.430 58.200 0.082 0.000 0.965 306 S CB 1.474 64.703 63.200 0.048 0.000 1.145 306 S HN 0.424 nan 8.310 nan 0.000 0.532 307 L N 1.198 122.459 121.223 0.064 0.000 2.127 307 L HA 0.005 4.347 4.340 0.004 0.000 0.211 307 L C 2.301 179.204 176.870 0.055 0.000 1.089 307 L CA 1.936 56.813 54.840 0.061 0.000 0.757 307 L CB -1.075 41.014 42.059 0.051 0.000 0.899 307 L HN 0.896 nan 8.230 nan 0.000 0.434 308 E N -1.096 119.133 120.200 0.047 0.000 2.267 308 E HA -0.242 4.110 4.350 0.004 0.000 0.197 308 E C 1.919 178.541 176.600 0.037 0.000 0.998 308 E CA 1.266 57.689 56.400 0.039 0.000 0.830 308 E CB -0.130 29.590 29.700 0.032 0.000 0.751 308 E HN 0.437 nan 8.360 nan 0.000 0.491 309 L N 0.051 121.301 121.223 0.045 0.000 2.200 309 L HA 0.079 4.421 4.340 0.004 0.000 0.200 309 L C 1.872 178.764 176.870 0.037 0.000 1.072 309 L CA 1.028 55.883 54.840 0.025 0.000 0.787 309 L CB 0.009 42.068 42.059 0.001 0.000 0.957 309 L HN 0.026 nan 8.230 nan 0.000 0.459 310 I N -0.060 120.548 120.570 0.064 0.000 2.179 310 I HA -0.294 3.879 4.170 0.004 0.000 0.242 310 I C 2.484 178.663 176.117 0.103 0.000 1.088 310 I CA 1.710 63.071 61.300 0.101 0.000 1.357 310 I CB -0.278 37.792 38.000 0.117 0.000 1.051 310 I HN 0.437 nan 8.210 nan 0.000 0.409 311 E N 1.508 121.755 120.200 0.079 0.000 2.023 311 E HA -0.220 4.132 4.350 0.004 0.000 0.196 311 E C -0.620 176.021 176.600 0.068 0.000 1.003 311 E CA 1.814 58.256 56.400 0.070 0.000 0.809 311 E CB -0.791 28.942 29.700 0.055 0.000 0.755 311 E HN 0.288 nan 8.360 nan 0.000 0.449 312 P HA -0.147 nan 4.420 nan 0.000 0.220 312 P C 1.678 179.031 177.300 0.089 0.000 1.148 312 P CA 0.799 63.936 63.100 0.062 0.000 0.803 312 P CB -0.073 31.650 31.700 0.037 0.000 0.782 313 L N -0.251 121.024 121.223 0.086 0.000 2.027 313 L HA -0.102 4.240 4.340 0.004 0.000 0.206 313 L C 2.310 179.270 176.870 0.151 0.000 1.074 313 L CA 1.847 56.764 54.840 0.127 0.000 0.745 313 L CB -1.276 40.865 42.059 0.136 0.000 0.898 313 L HN -0.204 nan 8.230 nan 0.000 0.433 314 I N -0.020 120.612 120.570 0.105 0.000 2.226 314 I HA -0.276 3.897 4.170 0.004 0.000 0.245 314 I C 2.496 178.585 176.117 -0.046 0.000 1.100 314 I CA 1.392 62.687 61.300 -0.009 0.000 1.374 314 I CB -1.177 36.866 38.000 0.072 0.000 1.057 314 I HN 0.443 nan 8.210 nan 0.000 0.413 315 K N 0.786 121.203 120.400 0.029 0.000 2.063 315 K HA -0.252 4.070 4.320 0.004 0.000 0.208 315 K C 2.343 178.945 176.600 0.004 0.000 1.048 315 K CA 1.565 57.864 56.287 0.020 0.000 0.928 315 K CB -0.373 32.155 32.500 0.047 0.000 0.713 315 K HN 0.132 nan 8.250 nan 0.000 0.442 316 F N 1.813 121.712 119.950 -0.085 0.000 2.102 316 F HA -0.238 4.292 4.527 0.004 0.000 0.298 316 F C 2.271 177.975 175.800 -0.159 0.000 1.105 316 F CA 1.478 59.424 58.000 -0.090 0.000 1.239 316 F CB -0.170 38.794 39.000 -0.060 0.000 0.991 316 F HN 0.103 nan 8.300 nan 0.000 0.474 317 Q N 0.356 119.996 119.800 -0.267 0.000 2.061 317 Q HA -0.154 4.189 4.340 0.004 0.000 0.204 317 Q C 2.571 178.243 176.000 -0.546 0.000 0.984 317 Q CA 1.881 57.295 55.803 -0.649 0.000 0.846 317 Q CB -1.139 26.704 28.738 -1.492 0.000 0.902 317 Q HN 0.427 nan 8.270 nan 0.000 0.421 318 V N 0.465 120.165 119.914 -0.357 0.000 2.358 318 V HA -0.173 3.950 4.120 0.004 0.000 0.246 318 V C 2.353 178.362 176.094 -0.141 0.000 1.047 318 V CA 1.907 64.134 62.300 -0.122 0.000 1.035 318 V CB -1.241 30.566 31.823 -0.026 0.000 0.658 318 V HN 0.454 nan 8.190 nan 0.000 0.452 319 G N -0.168 108.519 108.800 -0.187 0.000 2.440 319 G HA2 -0.263 3.699 3.960 0.004 0.000 0.218 319 G HA3 -0.263 3.699 3.960 0.004 0.000 0.218 319 G C 1.580 176.344 174.900 -0.227 0.000 1.154 319 G CA 1.210 46.206 45.100 -0.174 0.000 0.767 319 G HN 0.437 nan 8.290 nan 0.000 0.552 320 L N 0.314 121.302 121.223 -0.392 0.000 2.056 320 L HA 0.147 4.489 4.340 0.004 0.000 0.207 320 L C 2.584 179.350 176.870 -0.174 0.000 1.078 320 L CA 1.621 56.246 54.840 -0.358 0.000 0.749 320 L CB -0.369 41.325 42.059 -0.608 0.000 0.901 320 L HN -0.057 nan 8.230 nan 0.000 0.433 321 K N 0.371 120.687 120.400 -0.141 0.000 2.044 321 K HA -0.193 4.130 4.320 0.004 0.000 0.210 321 K C 1.994 178.582 176.600 -0.021 0.000 1.049 321 K CA 1.658 57.921 56.287 -0.039 0.000 0.927 321 K CB -0.309 32.204 32.500 0.022 0.000 0.713 321 K HN 0.425 nan 8.250 nan 0.000 0.443 322 K N 0.752 121.132 120.400 -0.034 0.000 2.504 322 K HA 0.041 4.364 4.320 0.004 0.000 0.195 322 K C 1.915 178.514 176.600 -0.002 0.000 1.036 322 K CA 0.240 56.521 56.287 -0.011 0.000 0.984 322 K CB 0.030 32.520 32.500 -0.016 0.000 0.788 322 K HN 0.089 nan 8.250 nan 0.000 0.488 323 L N 0.755 121.968 121.223 -0.017 0.000 2.395 323 L HA -0.053 4.289 4.340 0.004 0.000 0.218 323 L C -0.063 176.848 176.870 0.069 0.000 1.130 323 L CA 0.175 55.018 54.840 0.005 0.000 0.826 323 L CB -0.468 41.576 42.059 -0.025 0.000 0.941 323 L HN 0.317 nan 8.230 nan 0.000 0.451 324 N N 1.155 119.897 118.700 0.070 0.000 2.714 324 N HA -0.177 4.566 4.740 0.004 0.000 0.253 324 N C -0.224 175.408 175.510 0.205 0.000 1.024 324 N CA 0.626 53.745 53.050 0.116 0.000 0.726 324 N CB -1.507 37.059 38.487 0.132 0.000 0.908 324 N HN 0.299 nan 8.380 nan 0.000 0.542 325 L N 0.891 122.209 121.223 0.159 0.000 2.485 325 L HA 0.048 4.390 4.340 0.004 0.000 0.275 325 L C 1.527 178.563 176.870 0.276 0.000 1.207 325 L CA 0.171 55.141 54.840 0.216 0.000 0.855 325 L CB 0.227 42.371 42.059 0.142 0.000 1.114 325 L HN 0.214 nan 8.230 nan 0.000 0.485 326 H N 1.559 120.711 119.070 0.137 0.000 2.771 326 H HA -0.045 4.513 4.556 0.004 0.000 0.364 326 H C 0.657 176.001 175.328 0.026 0.000 1.133 326 H CA -0.383 55.706 56.048 0.068 0.000 1.423 326 H CB 1.291 31.130 29.762 0.127 0.000 1.425 326 H HN 0.667 nan 8.280 nan 0.000 0.606 327 E N 1.812 122.084 120.200 0.121 0.000 2.118 327 E HA -0.231 4.122 4.350 0.004 0.000 0.195 327 E C 1.222 177.835 176.600 0.022 0.000 0.992 327 E CA 1.311 57.751 56.400 0.067 0.000 0.804 327 E CB 0.202 29.953 29.700 0.085 0.000 0.741 327 E HN 0.600 nan 8.360 nan 0.000 0.458 328 E N 0.645 120.816 120.200 -0.049 0.000 2.085 328 E HA -0.213 4.139 4.350 0.004 0.000 0.194 328 E C 1.878 178.329 176.600 -0.248 0.000 0.994 328 E CA 1.649 57.903 56.400 -0.242 0.000 0.801 328 E CB -0.049 29.274 29.700 -0.629 0.000 0.743 328 E HN 0.361 nan 8.360 nan 0.000 0.453 329 E N -0.881 119.217 120.200 -0.169 0.000 2.072 329 E HA -0.187 4.166 4.350 0.004 0.000 0.190 329 E C 1.959 178.560 176.600 0.001 0.000 0.982 329 E CA 1.069 57.433 56.400 -0.061 0.000 0.803 329 E CB -0.133 29.594 29.700 0.045 0.000 0.755 329 E HN 0.343 nan 8.360 nan 0.000 0.453 330 H N 0.562 119.585 119.070 -0.079 0.000 2.321 330 H HA -0.122 4.436 4.556 0.004 0.000 0.300 330 H C 2.066 177.295 175.328 -0.166 0.000 1.087 330 H CA 2.085 58.064 56.048 -0.116 0.000 1.319 330 H CB -0.110 29.567 29.762 -0.142 0.000 1.379 330 H HN 0.114 nan 8.280 nan 0.000 0.501 331 V N -1.226 118.579 119.914 -0.182 0.000 2.548 331 V HA -0.110 4.013 4.120 0.004 0.000 0.249 331 V C 2.419 178.497 176.094 -0.026 0.000 1.055 331 V CA 1.604 63.794 62.300 -0.183 0.000 1.065 331 V CB -0.911 30.874 31.823 -0.063 0.000 0.681 331 V HN 0.365 nan 8.190 nan 0.000 0.462 332 L N -0.663 120.534 121.223 -0.044 0.000 2.046 332 L HA -0.106 4.236 4.340 0.004 0.000 0.208 332 L C 2.577 179.445 176.870 -0.004 0.000 1.077 332 L CA 1.737 56.572 54.840 -0.010 0.000 0.747 332 L CB -0.552 41.493 42.059 -0.023 0.000 0.896 332 L HN 0.376 nan 8.230 nan 0.000 0.432 333 L N -0.645 120.549 121.223 -0.048 0.000 2.046 333 L HA -0.209 4.134 4.340 0.004 0.000 0.208 333 L C 2.442 179.274 176.870 -0.064 0.000 1.077 333 L CA 1.749 56.560 54.840 -0.047 0.000 0.747 333 L CB -0.333 41.689 42.059 -0.061 0.000 0.896 333 L HN 0.176 nan 8.230 nan 0.000 0.432 334 M N -1.295 118.218 119.600 -0.144 0.000 2.117 334 M HA -0.211 4.272 4.480 0.004 0.000 0.262 334 M C 2.277 178.624 176.300 0.078 0.000 1.065 334 M CA 1.849 57.081 55.300 -0.113 0.000 1.114 334 M CB -0.609 31.783 32.600 -0.347 0.000 1.361 334 M HN 0.423 nan 8.290 nan 0.000 0.408 335 A N 0.538 123.456 122.820 0.164 0.000 1.902 335 A HA -0.131 4.192 4.320 0.004 0.000 0.217 335 A C 2.041 179.663 177.584 0.063 0.000 1.181 335 A CA 1.446 53.562 52.037 0.132 0.000 0.623 335 A CB -0.869 18.166 19.000 0.059 0.000 0.818 335 A HN 0.459 nan 8.150 nan 0.000 0.443 336 I N -0.877 119.723 120.570 0.050 0.000 2.286 336 I HA -0.283 3.890 4.170 0.004 0.000 0.248 336 I C 2.679 178.819 176.117 0.039 0.000 1.115 336 I CA 1.117 62.445 61.300 0.047 0.000 1.392 336 I CB -0.389 37.642 38.000 0.051 0.000 1.065 336 I HN 0.579 nan 8.210 nan 0.000 0.418 337 C N 1.305 120.620 119.300 0.026 0.000 2.413 337 C HA -0.170 4.292 4.460 0.004 0.000 0.276 337 C C 2.728 177.735 174.990 0.029 0.000 1.236 337 C CA 0.972 59.999 59.018 0.015 0.000 1.735 337 C CB -0.839 26.899 27.740 -0.003 0.000 2.031 337 C HN 0.414 nan 8.230 nan 0.000 0.474 338 I N 0.828 121.423 120.570 0.042 0.000 2.202 338 I HA -0.083 4.089 4.170 0.004 0.000 0.242 338 I C 1.093 177.272 176.117 0.103 0.000 1.091 338 I CA 1.177 62.510 61.300 0.056 0.000 1.368 338 I CB -0.291 37.721 38.000 0.019 0.000 1.058 338 I HN 0.088 nan 8.210 nan 0.000 0.410 339 V N 1.658 121.635 119.914 0.105 0.000 2.056 339 V HA 0.103 4.225 4.120 0.004 0.000 0.267 339 V C 0.252 176.392 176.094 0.076 0.000 1.535 339 V CA -0.076 62.300 62.300 0.128 0.000 1.475 339 V CB -0.483 31.423 31.823 0.138 0.000 1.441 339 V HN 0.240 nan 8.190 nan 0.000 0.500 340 S N 4.531 120.268 115.700 0.062 0.000 2.456 340 S HA 0.507 4.980 4.470 0.004 0.000 0.316 340 S C -1.201 173.417 174.600 0.030 0.000 1.089 340 S CA -1.485 56.739 58.200 0.040 0.000 1.101 340 S CB 1.893 65.110 63.200 0.029 0.000 0.995 340 S HN 0.421 nan 8.310 nan 0.000 0.468 341 P HA 0.037 nan 4.420 nan 0.000 0.236 341 P C 0.360 177.665 177.300 0.009 0.000 1.177 341 P CA 0.577 63.685 63.100 0.013 0.000 0.773 341 P CB -0.059 31.648 31.700 0.011 0.000 0.878 342 D N -1.175 119.231 120.400 0.011 0.000 2.325 342 D HA -0.006 4.637 4.640 0.004 0.000 0.225 342 D C 0.390 176.693 176.300 0.006 0.000 1.096 342 D CA -0.122 53.882 54.000 0.007 0.000 0.844 342 D CB -0.169 40.635 40.800 0.007 0.000 0.925 342 D HN -0.044 nan 8.370 nan 0.000 0.513 343 R N 2.120 122.624 120.500 0.007 0.000 2.491 343 R HA 0.267 4.609 4.340 0.004 0.000 0.283 343 R C -2.143 174.158 176.300 0.002 0.000 1.072 343 R CA -1.680 54.423 56.100 0.006 0.000 1.048 343 R CB -0.337 29.968 30.300 0.010 0.000 0.983 343 R HN 0.176 nan 8.270 nan 0.000 0.450 344 P HA 0.038 nan 4.420 nan 0.000 0.268 344 P C 0.626 177.924 177.300 -0.004 0.000 1.205 344 P CA 0.339 63.439 63.100 -0.000 0.000 0.771 344 P CB 0.614 32.315 31.700 0.002 0.000 0.858 345 G N 1.283 110.080 108.800 -0.006 0.000 2.195 345 G HA2 -0.224 3.738 3.960 0.004 0.000 0.246 345 G HA3 -0.224 3.738 3.960 0.004 0.000 0.246 345 G C 0.110 175.002 174.900 -0.014 0.000 0.984 345 G CA 0.053 45.148 45.100 -0.009 0.000 0.633 345 G HN 0.738 nan 8.290 nan 0.000 0.525 346 V N -1.013 118.894 119.914 -0.013 0.000 2.740 346 V HA 0.579 4.702 4.120 0.004 0.000 0.303 346 V C 1.272 177.353 176.094 -0.020 0.000 1.054 346 V CA 1.099 63.388 62.300 -0.018 0.000 1.106 346 V CB 1.573 33.387 31.823 -0.014 0.000 0.957 346 V HN 0.442 nan 8.190 nan 0.000 0.486 347 Q N 1.473 121.256 119.800 -0.028 0.000 2.141 347 Q HA 0.040 4.382 4.340 0.004 0.000 0.194 347 Q C 0.711 176.695 176.000 -0.026 0.000 0.975 347 Q CA 0.682 56.469 55.803 -0.027 0.000 0.834 347 Q CB 0.239 28.959 28.738 -0.031 0.000 0.916 347 Q HN 0.961 nan 8.270 nan 0.000 0.484 348 D N 0.236 120.615 120.400 -0.034 0.000 2.639 348 D HA 0.223 4.865 4.640 0.004 0.000 0.233 348 D C 0.375 176.659 176.300 -0.027 0.000 1.161 348 D CA 0.050 54.031 54.000 -0.032 0.000 1.003 348 D CB 0.785 41.560 40.800 -0.041 0.000 1.034 348 D HN 0.377 nan 8.370 nan 0.000 0.514 349 A N 2.237 125.045 122.820 -0.018 0.000 1.940 349 A HA -0.142 4.181 4.320 0.004 0.000 0.219 349 A C 2.178 179.756 177.584 -0.009 0.000 1.176 349 A CA 1.829 53.859 52.037 -0.011 0.000 0.631 349 A CB -0.324 18.672 19.000 -0.007 0.000 0.814 349 A HN 0.503 nan 8.150 nan 0.000 0.446 350 A N -0.741 122.073 122.820 -0.010 0.000 1.902 350 A HA 0.001 4.324 4.320 0.004 0.000 0.217 350 A C 2.112 179.690 177.584 -0.010 0.000 1.181 350 A CA 1.695 53.728 52.037 -0.008 0.000 0.623 350 A CB -0.535 18.460 19.000 -0.009 0.000 0.818 350 A HN 0.646 nan 8.150 nan 0.000 0.443 351 L N 0.047 121.259 121.223 -0.018 0.000 2.056 351 L HA -0.054 4.288 4.340 0.004 0.000 0.207 351 L C 2.194 179.054 176.870 -0.018 0.000 1.078 351 L CA 1.605 56.432 54.840 -0.022 0.000 0.749 351 L CB -0.503 41.535 42.059 -0.036 0.000 0.901 351 L HN 0.434 nan 8.230 nan 0.000 0.433 352 I N -0.468 120.090 120.570 -0.019 0.000 2.208 352 I HA -0.312 3.860 4.170 0.004 0.000 0.245 352 I C 2.507 178.631 176.117 0.012 0.000 1.097 352 I CA 1.700 62.997 61.300 -0.005 0.000 1.363 352 I CB -0.407 37.591 38.000 -0.004 0.000 1.051 352 I HN 0.406 nan 8.210 nan 0.000 0.413 353 E N 1.170 121.375 120.200 0.008 0.000 2.110 353 E HA -0.240 4.112 4.350 0.004 0.000 0.193 353 E C 2.267 178.876 176.600 0.015 0.000 0.988 353 E CA 1.281 57.689 56.400 0.015 0.000 0.804 353 E CB -0.021 29.685 29.700 0.011 0.000 0.745 353 E HN 0.498 nan 8.360 nan 0.000 0.458 354 A N 0.771 123.596 122.820 0.008 0.000 1.898 354 A HA -0.143 4.179 4.320 0.004 0.000 0.216 354 A C 2.121 179.712 177.584 0.012 0.000 1.181 354 A CA 1.230 53.271 52.037 0.007 0.000 0.620 354 A CB -0.531 18.469 19.000 0.000 0.000 0.819 354 A HN 0.315 nan 8.150 nan 0.000 0.442 355 I N -0.824 119.755 120.570 0.014 0.000 2.252 355 I HA -0.284 3.888 4.170 0.004 0.000 0.245 355 I C 2.796 178.933 176.117 0.033 0.000 1.102 355 I CA 1.682 62.996 61.300 0.024 0.000 1.385 355 I CB -0.350 37.670 38.000 0.034 0.000 1.064 355 I HN 0.478 nan 8.210 nan 0.000 0.414 356 Q N 0.760 120.583 119.800 0.038 0.000 2.084 356 Q HA -0.244 4.099 4.340 0.004 0.000 0.202 356 Q C 1.694 177.720 176.000 0.043 0.000 0.978 356 Q CA 1.785 57.615 55.803 0.045 0.000 0.844 356 Q CB 0.064 28.830 28.738 0.047 0.000 0.898 356 Q HN 0.440 nan 8.270 nan 0.000 0.426 357 D N -0.120 120.300 120.400 0.034 0.000 2.144 357 D HA -0.172 4.470 4.640 0.004 0.000 0.199 357 D C 1.820 178.132 176.300 0.020 0.000 0.984 357 D CA 0.951 54.968 54.000 0.029 0.000 0.834 357 D CB -0.205 40.607 40.800 0.019 0.000 0.955 357 D HN 0.227 nan 8.370 nan 0.000 0.465 358 R N 0.279 120.789 120.500 0.017 0.000 2.096 358 R HA -0.071 4.271 4.340 0.004 0.000 0.235 358 R C 2.302 178.612 176.300 0.016 0.000 1.127 358 R CA 0.813 56.920 56.100 0.012 0.000 0.968 358 R CB -0.186 30.121 30.300 0.011 0.000 0.861 358 R HN 0.177 nan 8.270 nan 0.000 0.440 359 L N -0.384 120.854 121.223 0.024 0.000 2.072 359 L HA -0.108 4.234 4.340 0.004 0.000 0.205 359 L C 2.664 179.560 176.870 0.043 0.000 1.079 359 L CA 1.376 56.234 54.840 0.030 0.000 0.752 359 L CB -0.528 41.552 42.059 0.035 0.000 0.906 359 L HN 0.247 nan 8.230 nan 0.000 0.436 360 S N 0.168 115.902 115.700 0.057 0.000 2.368 360 S HA -0.163 4.310 4.470 0.004 0.000 0.225 360 S C 1.868 176.454 174.600 -0.023 0.000 1.030 360 S CA 1.504 59.753 58.200 0.081 0.000 0.999 360 S CB -0.229 63.046 63.200 0.125 0.000 0.844 360 S HN 0.413 nan 8.310 nan 0.000 0.459 361 N N 1.026 119.709 118.700 -0.028 0.000 2.166 361 N HA -0.051 4.691 4.740 0.004 0.000 0.186 361 N C 1.780 177.270 175.510 -0.033 0.000 1.019 361 N CA 1.764 54.780 53.050 -0.057 0.000 0.856 361 N CB -1.243 37.225 38.487 -0.031 0.000 0.993 361 N HN 0.445 nan 8.380 nan 0.000 0.426 362 T N 1.688 116.244 114.554 0.003 0.000 2.684 362 T HA -0.121 4.231 4.350 0.004 0.000 0.267 362 T C 1.950 176.688 174.700 0.064 0.000 1.036 362 T CA 0.770 62.891 62.100 0.034 0.000 1.148 362 T CB -0.377 68.510 68.868 0.033 0.000 0.863 362 T HN 0.103 nan 8.240 nan 0.000 0.436 363 L N 1.118 122.369 121.223 0.048 0.000 2.017 363 L HA -0.062 4.280 4.340 0.004 0.000 0.208 363 L C 2.471 179.373 176.870 0.053 0.000 1.073 363 L CA 1.751 56.643 54.840 0.087 0.000 0.745 363 L CB -0.819 41.319 42.059 0.131 0.000 0.894 363 L HN 0.243 nan 8.230 nan 0.000 0.432 364 Q N -1.179 118.538 119.800 -0.138 0.000 2.096 364 Q HA -0.195 4.147 4.340 0.004 0.000 0.204 364 Q C 1.986 177.927 176.000 -0.099 0.000 0.982 364 Q CA 2.291 57.929 55.803 -0.275 0.000 0.850 364 Q CB -0.339 28.099 28.738 -0.499 0.000 0.901 364 Q HN 0.570 nan 8.270 nan 0.000 0.422 365 T N 0.215 114.742 114.554 -0.044 0.000 2.737 365 T HA -0.194 4.158 4.350 0.004 0.000 0.265 365 T C 1.475 176.193 174.700 0.029 0.000 1.038 365 T CA 1.310 63.404 62.100 -0.009 0.000 1.144 365 T CB -0.514 68.358 68.868 0.005 0.000 0.866 365 T HN 0.355 nan 8.240 nan 0.000 0.434 366 Y N 1.724 122.017 120.300 -0.011 0.000 2.128 366 Y HA -0.174 4.379 4.550 0.004 0.000 0.284 366 Y C 2.060 177.976 175.900 0.027 0.000 1.154 366 Y CA 1.142 59.254 58.100 0.020 0.000 1.149 366 Y CB -0.521 37.961 38.460 0.037 0.000 0.976 366 Y HN 0.161 nan 8.280 nan 0.000 0.505 367 I N 0.010 120.672 120.570 0.152 0.000 2.163 367 I HA -0.356 3.817 4.170 0.004 0.000 0.243 367 I C 2.463 178.564 176.117 -0.027 0.000 1.085 367 I CA 1.745 63.089 61.300 0.073 0.000 1.347 367 I CB -0.425 37.612 38.000 0.062 0.000 1.044 367 I HN 0.176 nan 8.210 nan 0.000 0.408 368 R N 0.106 120.582 120.500 -0.040 0.000 2.148 368 R HA -0.141 4.201 4.340 0.004 0.000 0.227 368 R C 2.245 178.510 176.300 -0.058 0.000 1.103 368 R CA 1.674 57.748 56.100 -0.043 0.000 0.983 368 R CB -0.311 29.963 30.300 -0.044 0.000 0.874 368 R HN 0.616 nan 8.270 nan 0.000 0.451 369 C N -1.933 117.304 119.300 -0.104 0.000 3.188 369 C HA 0.400 4.862 4.460 0.004 0.000 0.315 369 C C 1.647 176.536 174.990 -0.167 0.000 1.285 369 C CA -0.626 58.326 59.018 -0.110 0.000 1.729 369 C CB 0.372 28.061 27.740 -0.084 0.000 2.257 369 C HN 0.180 nan 8.230 nan 0.000 0.645 370 R N -0.337 119.977 120.500 -0.310 0.000 2.469 370 R HA 0.225 4.567 4.340 0.004 0.000 0.250 370 R C -0.423 175.770 176.300 -0.179 0.000 0.909 370 R CA 0.073 55.945 56.100 -0.380 0.000 1.050 370 R CB -0.422 29.314 30.300 -0.939 0.000 1.256 370 R HN 0.676 nan 8.270 nan 0.000 0.550 371 H N 2.670 121.616 119.070 -0.207 0.000 2.597 371 H HA 0.290 4.848 4.556 0.004 0.000 0.303 371 H C -2.232 173.092 175.328 -0.007 0.000 1.057 371 H CA -1.817 54.176 56.048 -0.092 0.000 1.261 371 H CB 1.382 31.027 29.762 -0.196 0.000 1.397 371 H HN -0.146 nan 8.280 nan 0.000 0.461 372 P HA 0.108 nan 4.420 nan 0.000 0.274 372 P C -2.662 174.756 177.300 0.197 0.000 1.237 372 P CA -1.442 61.741 63.100 0.138 0.000 0.793 372 P CB 0.439 32.188 31.700 0.082 0.000 0.977 373 P HA 0.200 nan 4.420 nan 0.000 0.276 373 P C -1.817 175.536 177.300 0.089 0.000 1.252 373 P CA -1.237 61.924 63.100 0.102 0.000 0.802 373 P CB -0.238 31.499 31.700 0.061 0.000 1.035 374 P HA 0.104 nan 4.420 nan 0.000 0.261 374 P C 1.480 178.838 177.300 0.096 0.000 1.268 374 P CA 0.360 63.498 63.100 0.064 0.000 0.833 374 P CB -0.299 31.409 31.700 0.015 0.000 1.231 375 G N 1.629 110.506 108.800 0.127 0.000 2.470 375 G HA2 -0.227 3.736 3.960 0.004 0.000 0.220 375 G HA3 -0.227 3.736 3.960 0.004 0.000 0.220 375 G C 1.566 176.427 174.900 -0.066 0.000 1.121 375 G CA 1.062 46.233 45.100 0.118 0.000 0.766 375 G HN 0.469 nan 8.290 nan 0.000 0.553 376 S N -0.654 115.016 115.700 -0.048 0.000 2.489 376 S HA -0.009 4.464 4.470 0.004 0.000 0.228 376 S C 1.076 175.635 174.600 -0.067 0.000 0.995 376 S CA -0.318 57.760 58.200 -0.204 0.000 0.934 376 S CB -0.430 62.756 63.200 -0.024 0.000 0.771 376 S HN 0.529 nan 8.310 nan 0.000 0.522 377 H N 2.691 121.721 119.070 -0.066 0.000 3.091 377 H HA 0.090 4.648 4.556 0.004 0.000 0.289 377 H C 0.500 175.805 175.328 -0.038 0.000 0.995 377 H CA 0.739 56.766 56.048 -0.036 0.000 1.461 377 H CB -0.089 29.663 29.762 -0.016 0.000 1.510 377 H HN 0.384 nan 8.280 nan 0.000 0.546 378 L N 4.633 125.606 121.223 -0.416 0.000 3.976 378 L HA -0.336 4.006 4.340 0.004 0.000 0.418 378 L C 1.669 178.457 176.870 -0.137 0.000 1.177 378 L CA 0.021 54.682 54.840 -0.298 0.000 0.968 378 L CB -1.234 40.595 42.059 -0.382 0.000 1.933 378 L HN 0.531 nan 8.230 nan 0.000 0.976 379 L N -0.172 120.984 121.223 -0.111 0.000 2.046 379 L HA -0.201 4.141 4.340 0.004 0.000 0.208 379 L C 2.214 179.063 176.870 -0.034 0.000 1.077 379 L CA 2.399 57.178 54.840 -0.102 0.000 0.747 379 L CB -0.513 41.420 42.059 -0.210 0.000 0.896 379 L HN 0.416 nan 8.230 nan 0.000 0.432 380 Y N 0.328 120.568 120.300 -0.099 0.000 2.128 380 Y HA -0.252 4.300 4.550 0.004 0.000 0.284 380 Y C 2.397 178.266 175.900 -0.052 0.000 1.154 380 Y CA 1.884 59.947 58.100 -0.061 0.000 1.149 380 Y CB -0.727 37.706 38.460 -0.046 0.000 0.976 380 Y HN 0.256 nan 8.280 nan 0.000 0.505 381 A N 0.319 123.075 122.820 -0.106 0.000 1.933 381 A HA -0.210 4.112 4.320 0.004 0.000 0.218 381 A C 2.219 179.700 177.584 -0.171 0.000 1.175 381 A CA 1.981 53.916 52.037 -0.170 0.000 0.628 381 A CB -0.575 18.380 19.000 -0.074 0.000 0.814 381 A HN 0.548 nan 8.150 nan 0.000 0.444 382 K N -0.887 119.437 120.400 -0.127 0.000 2.097 382 K HA -0.072 4.251 4.320 0.004 0.000 0.206 382 K C 2.048 178.579 176.600 -0.114 0.000 1.049 382 K CA 1.670 57.897 56.287 -0.101 0.000 0.933 382 K CB -0.287 32.166 32.500 -0.078 0.000 0.717 382 K HN 0.524 nan 8.250 nan 0.000 0.442 383 M N 0.405 119.916 119.600 -0.150 0.000 2.132 383 M HA -0.126 4.357 4.480 0.004 0.000 0.263 383 M C 1.959 178.157 176.300 -0.170 0.000 1.065 383 M CA 1.098 56.316 55.300 -0.137 0.000 1.122 383 M CB -0.203 32.326 32.600 -0.118 0.000 1.365 383 M HN 0.057 nan 8.290 nan 0.000 0.411 384 I N 0.405 120.792 120.570 -0.305 0.000 2.286 384 I HA -0.257 3.915 4.170 0.004 0.000 0.248 384 I C 2.477 178.518 176.117 -0.127 0.000 1.115 384 I CA 1.592 62.734 61.300 -0.264 0.000 1.392 384 I CB -1.417 36.353 38.000 -0.384 0.000 1.065 384 I HN 0.348 nan 8.210 nan 0.000 0.418 385 Q N 1.472 121.209 119.800 -0.105 0.000 2.124 385 Q HA -0.182 4.160 4.340 0.004 0.000 0.202 385 Q C 2.087 178.091 176.000 0.008 0.000 0.977 385 Q CA 1.654 57.430 55.803 -0.044 0.000 0.850 385 Q CB -0.093 28.621 28.738 -0.040 0.000 0.901 385 Q HN 0.223 nan 8.270 nan 0.000 0.429 386 K N 0.039 120.451 120.400 0.021 0.000 2.147 386 K HA -0.084 4.239 4.320 0.004 0.000 0.205 386 K C 2.063 178.761 176.600 0.163 0.000 1.049 386 K CA 1.010 57.384 56.287 0.146 0.000 0.936 386 K CB -0.358 32.207 32.500 0.109 0.000 0.722 386 K HN 0.341 nan 8.250 nan 0.000 0.446 387 L N 0.321 121.576 121.223 0.053 0.000 2.083 387 L HA -0.158 4.185 4.340 0.004 0.000 0.209 387 L C 2.544 179.414 176.870 0.001 0.000 1.083 387 L CA 1.144 55.995 54.840 0.018 0.000 0.752 387 L CB -0.604 41.446 42.059 -0.015 0.000 0.899 387 L HN 0.094 nan 8.230 nan 0.000 0.433 388 A N -0.061 122.759 122.820 0.000 0.000 1.898 388 A HA -0.212 4.111 4.320 0.004 0.000 0.216 388 A C 1.900 179.483 177.584 -0.001 0.000 1.181 388 A CA 1.819 53.853 52.037 -0.005 0.000 0.620 388 A CB -0.467 18.529 19.000 -0.006 0.000 0.819 388 A HN 0.337 nan 8.150 nan 0.000 0.442 389 D N 0.195 120.613 120.400 0.030 0.000 2.123 389 D HA -0.139 4.504 4.640 0.004 0.000 0.196 389 D C 1.872 178.123 176.300 -0.082 0.000 0.992 389 D CA 1.056 55.075 54.000 0.033 0.000 0.833 389 D CB -0.387 40.523 40.800 0.183 0.000 0.954 389 D HN 0.455 nan 8.370 nan 0.000 0.455 390 L N 0.519 121.663 121.223 -0.132 0.000 2.083 390 L HA -0.129 4.213 4.340 0.004 0.000 0.209 390 L C 2.521 179.305 176.870 -0.143 0.000 1.083 390 L CA 0.830 55.520 54.840 -0.251 0.000 0.752 390 L CB -0.155 41.773 42.059 -0.219 0.000 0.899 390 L HN -0.060 nan 8.230 nan 0.000 0.433 391 R N -0.699 119.756 120.500 -0.076 0.000 2.091 391 R HA -0.146 4.197 4.340 0.004 0.000 0.238 391 R C 2.495 178.770 176.300 -0.041 0.000 1.136 391 R CA 1.596 57.668 56.100 -0.046 0.000 0.959 391 R CB -1.101 29.184 30.300 -0.025 0.000 0.856 391 R HN 0.283 nan 8.270 nan 0.000 0.437 392 S N 0.769 116.443 115.700 -0.044 0.000 2.368 392 S HA -0.022 4.450 4.470 0.004 0.000 0.224 392 S C 2.100 176.674 174.600 -0.043 0.000 1.029 392 S CA 0.691 58.873 58.200 -0.031 0.000 0.988 392 S CB -0.089 63.099 63.200 -0.020 0.000 0.838 392 S HN 0.204 nan 8.310 nan 0.000 0.462 393 L N 1.835 123.006 121.223 -0.087 0.000 2.083 393 L HA -0.111 4.232 4.340 0.004 0.000 0.209 393 L C 2.694 179.525 176.870 -0.066 0.000 1.083 393 L CA 1.315 56.092 54.840 -0.105 0.000 0.752 393 L CB -0.699 41.228 42.059 -0.219 0.000 0.899 393 L HN 0.375 nan 8.230 nan 0.000 0.433 394 N N 0.483 119.144 118.700 -0.064 0.000 2.043 394 N HA -0.267 4.475 4.740 0.004 0.000 0.193 394 N C 1.805 177.337 175.510 0.037 0.000 1.037 394 N CA 1.852 54.898 53.050 -0.007 0.000 0.851 394 N CB -0.016 38.464 38.487 -0.012 0.000 1.027 394 N HN 0.377 nan 8.380 nan 0.000 0.422 395 E N -0.017 120.190 120.200 0.013 0.000 2.058 395 E HA -0.236 4.117 4.350 0.004 0.000 0.194 395 E C 1.642 178.250 176.600 0.013 0.000 0.997 395 E CA 1.389 57.798 56.400 0.016 0.000 0.801 395 E CB -0.124 29.579 29.700 0.006 0.000 0.746 395 E HN 0.307 nan 8.360 nan 0.000 0.450 396 E N 0.090 120.296 120.200 0.009 0.000 2.072 396 E HA -0.225 4.127 4.350 0.004 0.000 0.191 396 E C 1.942 178.547 176.600 0.009 0.000 0.985 396 E CA 1.538 57.943 56.400 0.008 0.000 0.801 396 E CB -0.397 29.306 29.700 0.006 0.000 0.750 396 E HN 0.428 nan 8.360 nan 0.000 0.452 397 H N -0.482 118.540 119.070 -0.080 0.000 2.353 397 H HA -0.086 4.472 4.556 0.004 0.000 0.300 397 H C 2.009 177.310 175.328 -0.046 0.000 1.090 397 H CA 1.739 57.714 56.048 -0.121 0.000 1.327 397 H CB -0.106 29.506 29.762 -0.251 0.000 1.383 397 H HN 0.265 nan 8.280 nan 0.000 0.508 398 S N 0.056 115.694 115.700 -0.103 0.000 2.368 398 S HA -0.110 4.362 4.470 0.004 0.000 0.225 398 S C 2.135 176.692 174.600 -0.071 0.000 1.030 398 S CA 1.287 59.437 58.200 -0.084 0.000 0.999 398 S CB -0.063 63.157 63.200 0.033 0.000 0.844 398 S HN 0.460 nan 8.310 nan 0.000 0.459 399 K N 0.422 120.792 120.400 -0.051 0.000 2.032 399 K HA -0.114 4.208 4.320 0.004 0.000 0.209 399 K C 2.561 179.109 176.600 -0.086 0.000 1.048 399 K CA 1.750 58.011 56.287 -0.044 0.000 0.927 399 K CB -0.216 32.273 32.500 -0.018 0.000 0.712 399 K HN 0.536 nan 8.250 nan 0.000 0.441 400 Q N -0.670 119.079 119.800 -0.084 0.000 2.172 400 Q HA -0.162 4.180 4.340 0.004 0.000 0.200 400 Q C 1.931 177.788 176.000 -0.238 0.000 0.964 400 Q CA 1.147 56.887 55.803 -0.106 0.000 0.855 400 Q CB -0.131 28.655 28.738 0.082 0.000 0.918 400 Q HN 0.388 nan 8.270 nan 0.000 0.444 401 Y N 1.767 121.842 120.300 -0.374 0.000 2.181 401 Y HA -0.253 4.299 4.550 0.004 0.000 0.288 401 Y C 2.496 178.178 175.900 -0.362 0.000 1.146 401 Y CA 1.740 59.593 58.100 -0.411 0.000 1.164 401 Y CB -0.025 38.117 38.460 -0.530 0.000 0.982 401 Y HN -0.078 nan 8.280 nan 0.000 0.515 402 R N -0.549 119.815 120.500 -0.226 0.000 2.091 402 R HA -0.208 4.134 4.340 0.004 0.000 0.238 402 R C 2.116 177.871 176.300 -0.909 0.000 1.136 402 R CA 2.197 58.050 56.100 -0.411 0.000 0.959 402 R CB -0.926 29.235 30.300 -0.230 0.000 0.856 402 R HN 0.501 nan 8.270 nan 0.000 0.437 403 C N 0.240 119.133 119.300 -0.678 0.000 2.457 403 C HA -0.003 4.459 4.460 0.004 0.000 0.278 403 C C 2.463 177.138 174.990 -0.525 0.000 1.309 403 C CA 0.005 58.634 59.018 -0.648 0.000 1.735 403 C CB -0.965 26.645 27.740 -0.217 0.000 1.992 403 C HN 0.577 nan 8.230 nan 0.000 0.493 404 L N 1.700 122.616 121.223 -0.510 0.000 2.043 404 L HA -0.143 4.199 4.340 0.004 0.000 0.212 404 L C 2.392 178.986 176.870 -0.460 0.000 1.075 404 L CA 2.031 56.591 54.840 -0.466 0.000 0.752 404 L CB -0.916 40.801 42.059 -0.570 0.000 0.891 404 L HN 0.231 nan 8.230 nan 0.000 0.432 405 S N -0.854 114.453 115.700 -0.655 0.000 2.469 405 S HA -0.074 4.399 4.470 0.004 0.000 0.238 405 S C 1.632 176.108 174.600 -0.208 0.000 0.998 405 S CA 1.100 59.001 58.200 -0.498 0.000 0.957 405 S CB -0.572 62.294 63.200 -0.556 0.000 0.764 405 S HN 0.547 nan 8.310 nan 0.000 0.514 406 F N 0.895 120.751 119.950 -0.158 0.000 2.661 406 F HA 0.100 4.630 4.527 0.004 0.000 0.298 406 F C 1.345 177.090 175.800 -0.092 0.000 1.137 406 F CA -0.347 57.592 58.000 -0.102 0.000 1.454 406 F CB 0.028 38.977 39.000 -0.086 0.000 1.103 406 F HN 0.116 nan 8.300 nan 0.000 0.577 407 Q N 2.284 122.110 119.800 0.043 0.000 2.286 407 Q HA 0.184 4.526 4.340 0.004 0.000 0.267 407 Q C -2.456 173.544 176.000 -0.000 0.000 1.028 407 Q CA -2.217 53.590 55.803 0.006 0.000 0.901 407 Q CB 0.659 29.370 28.738 -0.046 0.000 1.183 407 Q HN -0.105 nan 8.270 nan 0.000 0.392 408 P HA -0.077 nan 4.420 nan 0.000 0.264 408 P C -0.693 176.604 177.300 -0.006 0.000 1.183 408 P CA 0.596 63.698 63.100 0.003 0.000 0.763 408 P CB 0.554 32.254 31.700 0.001 0.000 0.807 409 E N -0.549 119.648 120.200 -0.004 0.000 3.927 409 E HA -0.246 4.107 4.350 0.004 0.000 0.330 409 E C 1.166 177.758 176.600 -0.014 0.000 0.751 409 E CA 1.130 57.527 56.400 -0.006 0.000 1.254 409 E CB -2.389 27.309 29.700 -0.003 0.000 1.643 409 E HN 0.753 nan 8.360 nan 0.000 0.430 410 C N -1.115 118.168 119.300 -0.028 0.000 2.422 410 C HA 0.040 4.503 4.460 0.004 0.000 0.279 410 C C 2.705 177.676 174.990 -0.032 0.000 1.305 410 C CA 0.856 59.844 59.018 -0.050 0.000 1.757 410 C CB -0.885 26.794 27.740 -0.102 0.000 1.962 410 C HN 0.370 nan 8.230 nan 0.000 0.499 411 S N 1.269 116.959 115.700 -0.016 0.000 2.383 411 S HA -0.107 4.366 4.470 0.004 0.000 0.229 411 S C 1.919 176.527 174.600 0.014 0.000 1.030 411 S CA 1.968 60.173 58.200 0.008 0.000 1.002 411 S CB -0.324 62.885 63.200 0.016 0.000 0.829 411 S HN 0.586 nan 8.310 nan 0.000 0.467 412 M N 1.108 120.713 119.600 0.008 0.000 2.374 412 M HA 0.031 4.514 4.480 0.004 0.000 0.264 412 M C 1.505 177.811 176.300 0.011 0.000 1.067 412 M CA 1.218 56.524 55.300 0.011 0.000 1.103 412 M CB -0.909 31.697 32.600 0.010 0.000 1.402 412 M HN 0.249 nan 8.290 nan 0.000 0.444 413 K N -0.370 120.033 120.400 0.006 0.000 2.426 413 K HA 0.186 4.508 4.320 0.004 0.000 0.193 413 K C 0.963 177.567 176.600 0.008 0.000 1.028 413 K CA 0.163 56.453 56.287 0.005 0.000 1.047 413 K CB 0.410 32.908 32.500 -0.003 0.000 0.821 413 K HN 0.266 nan 8.250 nan 0.000 0.513 414 L N -0.126 121.109 121.223 0.020 0.000 2.970 414 L HA 0.311 4.653 4.340 0.004 0.000 0.214 414 L C 0.734 177.619 176.870 0.024 0.000 1.317 414 L CA -0.794 54.072 54.840 0.042 0.000 1.187 414 L CB 0.732 42.852 42.059 0.100 0.000 2.155 414 L HN 0.001 nan 8.230 nan 0.000 0.554 415 T N -4.859 109.714 114.554 0.032 0.000 2.896 415 T HA 0.396 4.749 4.350 0.004 0.000 0.297 415 T C -2.433 172.278 174.700 0.019 0.000 1.108 415 T CA -1.745 60.361 62.100 0.010 0.000 1.004 415 T CB 1.872 70.728 68.868 -0.021 0.000 1.159 415 T HN 0.144 nan 8.240 nan 0.000 0.499 416 P HA -0.054 nan 4.420 nan 0.000 0.216 416 P C 1.641 178.933 177.300 -0.014 0.000 1.150 416 P CA 0.392 63.494 63.100 0.004 0.000 0.843 416 P CB 0.016 31.715 31.700 -0.001 0.000 0.787 417 L N -0.695 120.509 121.223 -0.031 0.000 2.056 417 L HA -0.107 4.235 4.340 0.004 0.000 0.207 417 L C 2.183 178.995 176.870 -0.097 0.000 1.078 417 L CA 1.783 56.583 54.840 -0.067 0.000 0.749 417 L CB -1.157 40.859 42.059 -0.072 0.000 0.901 417 L HN -0.198 nan 8.230 nan 0.000 0.433 418 V N -0.349 119.543 119.914 -0.038 0.000 2.343 418 V HA -0.302 3.820 4.120 0.004 0.000 0.247 418 V C 2.592 178.717 176.094 0.052 0.000 1.051 418 V CA 1.955 64.271 62.300 0.027 0.000 1.036 418 V CB -0.525 31.393 31.823 0.159 0.000 0.654 418 V HN 0.432 nan 8.190 nan 0.000 0.451 419 L N -0.257 121.020 121.223 0.089 0.000 2.042 419 L HA -0.229 4.113 4.340 0.004 0.000 0.210 419 L C 2.652 179.538 176.870 0.027 0.000 1.076 419 L CA 2.034 56.949 54.840 0.126 0.000 0.749 419 L CB -0.549 41.570 42.059 0.099 0.000 0.893 419 L HN 0.429 nan 8.230 nan 0.000 0.432 420 E N 0.025 120.198 120.200 -0.046 0.000 2.047 420 E HA -0.179 4.173 4.350 0.004 0.000 0.191 420 E C 2.243 178.735 176.600 -0.179 0.000 0.987 420 E CA 1.476 57.826 56.400 -0.084 0.000 0.799 420 E CB 0.142 29.793 29.700 -0.082 0.000 0.752 420 E HN 0.272 nan 8.360 nan 0.000 0.449 421 V N 0.280 119.993 119.914 -0.335 0.000 2.343 421 V HA -0.221 3.902 4.120 0.004 0.000 0.247 421 V C 1.833 177.528 176.094 -0.666 0.000 1.051 421 V CA 1.715 63.667 62.300 -0.580 0.000 1.036 421 V CB -0.461 30.831 31.823 -0.886 0.000 0.654 421 V HN 0.271 nan 8.190 nan 0.000 0.451 422 F N -0.305 119.467 119.950 -0.297 0.000 2.731 422 F HA 0.428 4.957 4.527 0.004 0.000 0.298 422 F C 1.577 177.156 175.800 -0.369 0.000 1.106 422 F CA 0.201 57.877 58.000 -0.540 0.000 1.329 422 F CB -0.063 38.180 39.000 -1.262 0.000 1.100 422 F HN 0.190 nan 8.300 nan 0.000 0.592 423 G N 0.000 108.803 108.800 0.004 0.000 5.446 423 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 423 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 423 G CA 0.000 45.189 45.100 0.148 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925