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 1lzw_1_B DATA FIRST_RESID 92 DATA SEQUENCE MLNQELELSL NMAFARAREH RHEFMTVEHL LLALLSNPSA REALEACSVD DATA SEQUENCE LVALRQELEA FIEQTTPVLP ASEEERDTQP TLSFQRVLQR AVFHVQSSGR DATA SEQUENCE NEVTGANVLV AIFSEQESQA AYLLRKHEVS RLDVVNFISH GTRKDE 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 92 M HA 0.000 nan 4.480 nan 0.000 0.227 92 M C 0.000 176.317 176.300 0.028 0.000 1.140 92 M CA 0.000 55.319 55.300 0.031 0.000 0.988 92 M CB 0.000 32.624 32.600 0.040 0.000 1.302 93 L N 1.927 123.162 121.223 0.021 0.000 2.331 93 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 93 L C 0.481 177.361 176.870 0.017 0.000 1.022 93 L CA 0.440 55.291 54.840 0.018 0.000 0.812 93 L CB 1.112 43.178 42.059 0.012 0.000 1.257 93 L HN 0.605 nan 8.230 nan 0.000 0.435 94 N N 0.239 118.950 118.700 0.019 0.000 1.872 94 N HA -0.064 4.676 4.740 -0.000 0.000 0.223 94 N C 0.775 176.297 175.510 0.020 0.000 1.424 94 N CA 0.496 53.558 53.050 0.019 0.000 0.710 94 N CB 0.807 39.309 38.487 0.024 0.000 1.074 94 N HN 0.665 nan 8.380 nan 0.000 0.544 95 Q N 0.919 120.731 119.800 0.019 0.000 2.645 95 Q HA -0.333 4.007 4.340 -0.000 0.000 0.188 95 Q C 0.803 176.818 176.000 0.026 0.000 2.862 95 Q CA 2.690 58.505 55.803 0.019 0.000 0.227 95 Q CB -1.551 27.197 28.738 0.016 0.000 0.207 95 Q HN 0.510 nan 8.270 nan 0.000 0.418 96 E N -0.176 120.040 120.200 0.027 0.000 2.072 96 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 96 E C 1.877 178.500 176.600 0.039 0.000 0.985 96 E CA 1.235 57.654 56.400 0.032 0.000 0.801 96 E CB -0.227 29.492 29.700 0.031 0.000 0.750 96 E HN 0.553 nan 8.360 nan 0.000 0.452 97 L N 0.727 121.974 121.223 0.039 0.000 2.072 97 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 97 L C 2.108 179.012 176.870 0.057 0.000 1.079 97 L CA 1.353 56.221 54.840 0.047 0.000 0.752 97 L CB -0.213 41.870 42.059 0.041 0.000 0.906 97 L HN 0.209 nan 8.230 nan 0.000 0.436 98 E N -0.272 119.955 120.200 0.046 0.000 2.110 98 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 98 E C 1.989 178.620 176.600 0.051 0.000 0.988 98 E CA 1.171 57.597 56.400 0.043 0.000 0.804 98 E CB -0.075 29.640 29.700 0.024 0.000 0.745 98 E HN 0.279 nan 8.360 nan 0.000 0.458 99 L N 0.927 122.179 121.223 0.048 0.000 2.017 99 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 99 L C 2.154 179.069 176.870 0.075 0.000 1.073 99 L CA 1.824 56.695 54.840 0.052 0.000 0.745 99 L CB -0.698 41.387 42.059 0.043 0.000 0.894 99 L HN -0.086 nan 8.230 nan 0.000 0.432 100 S N -0.273 115.475 115.700 0.080 0.000 2.370 100 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 100 S C 1.952 176.645 174.600 0.154 0.000 1.033 100 S CA 1.783 60.044 58.200 0.101 0.000 1.011 100 S CB -0.509 62.744 63.200 0.088 0.000 0.852 100 S HN 0.489 nan 8.310 nan 0.000 0.457 101 L N 1.547 122.872 121.223 0.170 0.000 2.083 101 L HA -0.131 4.208 4.340 -0.000 0.000 0.209 101 L C 2.292 179.322 176.870 0.267 0.000 1.083 101 L CA 0.889 55.892 54.840 0.270 0.000 0.752 101 L CB -0.726 41.468 42.059 0.226 0.000 0.899 101 L HN 0.285 nan 8.230 nan 0.000 0.433 102 N N -0.011 118.774 118.700 0.142 0.000 2.120 102 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 102 N C 1.904 177.512 175.510 0.164 0.000 1.024 102 N CA 1.370 54.487 53.050 0.112 0.000 0.852 102 N CB -0.141 38.380 38.487 0.057 0.000 1.003 102 N HN 0.308 nan 8.380 nan 0.000 0.424 103 M N 0.481 120.168 119.600 0.145 0.000 2.159 103 M HA -0.029 4.451 4.480 -0.000 0.000 0.263 103 M C 2.240 178.638 176.300 0.164 0.000 1.063 103 M CA 0.901 56.281 55.300 0.133 0.000 1.110 103 M CB -0.761 31.902 32.600 0.105 0.000 1.374 103 M HN 0.074 nan 8.290 nan 0.000 0.411 104 A N 0.078 123.023 122.820 0.209 0.000 1.902 104 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 104 A C 1.912 179.583 177.584 0.144 0.000 1.181 104 A CA 1.457 53.616 52.037 0.203 0.000 0.623 104 A CB -0.881 18.276 19.000 0.261 0.000 0.818 104 A HN 0.358 nan 8.150 nan 0.000 0.443 105 F N -0.046 119.926 119.950 0.035 0.000 2.206 105 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 105 F C 2.738 178.546 175.800 0.014 0.000 1.090 105 F CA 0.832 58.823 58.000 -0.016 0.000 1.323 105 F CB -0.397 38.583 39.000 -0.033 0.000 1.028 105 F HN 0.249 nan 8.300 nan 0.000 0.492 106 A N -0.072 122.878 122.820 0.217 0.000 1.972 106 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 106 A C 2.221 179.876 177.584 0.118 0.000 1.169 106 A CA 1.785 53.906 52.037 0.141 0.000 0.635 106 A CB -0.711 18.359 19.000 0.117 0.000 0.810 106 A HN 0.348 nan 8.150 nan 0.000 0.446 107 R N -0.272 120.298 120.500 0.117 0.000 2.073 107 R HA 0.026 4.366 4.340 -0.000 0.000 0.229 107 R C 2.214 178.540 176.300 0.043 0.000 1.120 107 R CA 1.537 57.691 56.100 0.090 0.000 0.967 107 R CB -0.493 29.847 30.300 0.067 0.000 0.862 107 R HN 0.356 nan 8.270 nan 0.000 0.436 108 A N 1.049 123.926 122.820 0.095 0.000 1.877 108 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 108 A C 2.174 179.774 177.584 0.026 0.000 1.186 108 A CA 1.642 53.754 52.037 0.126 0.000 0.620 108 A CB -0.463 18.427 19.000 -0.183 0.000 0.822 108 A HN 0.398 nan 8.150 nan 0.000 0.443 109 R N -0.579 119.935 120.500 0.024 0.000 2.148 109 R HA -0.086 4.254 4.340 -0.000 0.000 0.227 109 R C 2.210 178.529 176.300 0.030 0.000 1.103 109 R CA 1.198 57.311 56.100 0.022 0.000 0.983 109 R CB -0.219 30.111 30.300 0.051 0.000 0.874 109 R HN 0.812 nan 8.270 nan 0.000 0.451 110 E N 0.768 121.021 120.200 0.089 0.000 2.047 110 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 110 E C 0.930 177.578 176.600 0.080 0.000 0.987 110 E CA 1.078 57.550 56.400 0.120 0.000 0.799 110 E CB 0.079 29.915 29.700 0.227 0.000 0.752 110 E HN 0.610 nan 8.360 nan 0.000 0.449 111 H N -0.190 118.737 119.070 -0.239 0.000 2.536 111 H HA 0.248 4.804 4.556 -0.000 0.000 0.276 111 H C 0.021 175.103 175.328 -0.410 0.000 1.019 111 H CA -0.180 55.630 56.048 -0.396 0.000 1.159 111 H CB 0.173 29.502 29.762 -0.721 0.000 1.373 111 H HN 0.095 nan 8.280 nan 0.000 0.584 112 R N 1.446 121.872 120.500 -0.124 0.000 3.516 112 R HA -0.151 4.189 4.340 -0.000 0.000 0.271 112 R C -0.824 175.438 176.300 -0.063 0.000 1.098 112 R CA 0.072 56.122 56.100 -0.083 0.000 0.732 112 R CB -1.875 28.388 30.300 -0.061 0.000 1.152 112 R HN 0.477 nan 8.270 nan 0.000 0.455 113 H N 0.740 119.812 119.070 0.004 0.000 2.848 113 H HA -0.009 4.547 4.556 -0.000 0.000 0.341 113 H C 1.361 176.604 175.328 -0.141 0.000 1.060 113 H CA 0.298 56.330 56.048 -0.028 0.000 1.444 113 H CB 0.972 30.748 29.762 0.024 0.000 1.446 113 H HN 0.317 nan 8.280 nan 0.000 0.583 114 E N 2.639 122.805 120.200 -0.057 0.000 2.208 114 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 114 E C -0.459 175.718 176.600 -0.705 0.000 0.988 114 E CA 0.612 56.768 56.400 -0.407 0.000 0.828 114 E CB 0.372 29.770 29.700 -0.504 0.000 0.763 114 E HN 0.336 nan 8.360 nan 0.000 0.478 115 F N -0.035 119.848 119.950 -0.112 0.000 2.563 115 F HA 0.397 4.924 4.527 0.000 0.000 0.316 115 F C 0.138 175.649 175.800 -0.481 0.000 1.076 115 F CA -1.150 56.713 58.000 -0.228 0.000 0.921 115 F CB 1.685 40.592 39.000 -0.155 0.000 1.209 115 F HN -0.155 nan 8.300 nan 0.000 0.462 116 M N 2.833 122.176 119.600 -0.427 0.000 2.069 116 M HA 0.276 4.756 4.480 -0.000 0.000 0.349 116 M C -0.640 175.323 176.300 -0.561 0.000 1.194 116 M CA 0.096 54.846 55.300 -0.916 0.000 1.081 116 M CB 0.875 32.656 32.600 -1.366 0.000 1.500 116 M HN 0.676 nan 8.290 nan 0.000 0.438 117 T N 2.751 117.065 114.554 -0.400 0.000 2.902 117 T HA 0.275 4.625 4.350 -0.000 0.000 0.280 117 T C 1.517 176.403 174.700 0.310 0.000 0.992 117 T CA -0.685 61.480 62.100 0.110 0.000 1.015 117 T CB 1.763 70.837 68.868 0.343 0.000 1.044 117 T HN 0.460 nan 8.240 nan 0.000 0.520 118 V N 1.316 121.390 119.914 0.267 0.000 2.759 118 V HA -0.082 4.038 4.120 -0.000 0.000 0.256 118 V C 2.141 178.321 176.094 0.144 0.000 1.080 118 V CA 1.654 64.071 62.300 0.196 0.000 1.101 118 V CB -0.647 31.219 31.823 0.072 0.000 0.698 118 V HN 0.728 nan 8.190 nan 0.000 0.477 119 E N -0.961 119.341 120.200 0.170 0.000 2.112 119 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 119 E C 2.153 178.818 176.600 0.109 0.000 0.979 119 E CA 0.851 57.315 56.400 0.106 0.000 0.814 119 E CB -0.264 29.523 29.700 0.145 0.000 0.762 119 E HN 0.678 nan 8.360 nan 0.000 0.460 120 H N 0.066 119.166 119.070 0.050 0.000 2.357 120 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 120 H C 2.261 177.635 175.328 0.077 0.000 1.082 120 H CA 1.022 57.085 56.048 0.025 0.000 1.342 120 H CB -0.112 29.627 29.762 -0.039 0.000 1.389 120 H HN 0.132 nan 8.280 nan 0.000 0.511 121 L N 0.850 122.253 121.223 0.300 0.000 1.990 121 L HA -0.222 4.117 4.340 -0.000 0.000 0.213 121 L C 2.556 179.491 176.870 0.109 0.000 1.072 121 L CA 1.319 56.306 54.840 0.244 0.000 0.755 121 L CB -0.304 41.885 42.059 0.217 0.000 0.889 121 L HN 0.202 nan 8.230 nan 0.000 0.432 122 L N -0.344 120.912 121.223 0.055 0.000 2.083 122 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 122 L C 2.272 179.142 176.870 0.000 0.000 1.083 122 L CA 1.463 56.299 54.840 -0.006 0.000 0.752 122 L CB -0.584 41.441 42.059 -0.056 0.000 0.899 122 L HN 0.244 nan 8.230 nan 0.000 0.433 123 L N -0.818 120.416 121.223 0.018 0.000 1.989 123 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 123 L C 2.519 179.406 176.870 0.027 0.000 1.071 123 L CA 1.778 56.622 54.840 0.007 0.000 0.749 123 L CB -0.595 41.461 42.059 -0.004 0.000 0.890 123 L HN 0.410 nan 8.230 nan 0.000 0.431 124 A N -0.069 122.789 122.820 0.063 0.000 1.908 124 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 124 A C 2.113 179.730 177.584 0.055 0.000 1.181 124 A CA 1.567 53.650 52.037 0.076 0.000 0.627 124 A CB -0.836 18.238 19.000 0.124 0.000 0.818 124 A HN 0.516 nan 8.150 nan 0.000 0.445 125 L N -0.271 120.979 121.223 0.045 0.000 2.349 125 L HA -0.153 4.187 4.340 -0.000 0.000 0.220 125 L C 2.157 179.031 176.870 0.007 0.000 1.130 125 L CA 0.477 55.333 54.840 0.026 0.000 0.791 125 L CB -0.493 41.572 42.059 0.011 0.000 0.918 125 L HN 0.407 nan 8.230 nan 0.000 0.444 126 L N -0.516 120.706 121.223 -0.003 0.000 2.265 126 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 126 L C 2.143 179.009 176.870 -0.008 0.000 1.117 126 L CA 1.380 56.209 54.840 -0.019 0.000 0.782 126 L CB -0.420 41.621 42.059 -0.029 0.000 0.914 126 L HN 0.408 nan 8.230 nan 0.000 0.441 127 S N -2.559 113.147 115.700 0.009 0.000 2.593 127 S HA 0.044 4.514 4.470 -0.000 0.000 0.236 127 S C 0.331 174.944 174.600 0.022 0.000 0.991 127 S CA -0.677 57.532 58.200 0.015 0.000 0.963 127 S CB -0.449 62.764 63.200 0.022 0.000 0.865 127 S HN 0.352 nan 8.310 nan 0.000 0.488 128 N N 3.099 121.813 118.700 0.022 0.000 2.420 128 N HA 0.349 5.089 4.740 -0.000 0.000 0.249 128 N C -1.241 174.284 175.510 0.025 0.000 1.033 128 N CA -2.075 50.993 53.050 0.029 0.000 0.944 128 N CB 1.249 39.757 38.487 0.034 0.000 1.113 128 N HN -0.066 nan 8.380 nan 0.000 0.502 129 P HA -0.266 nan 4.420 nan 0.000 0.216 129 P C 1.175 178.501 177.300 0.043 0.000 1.154 129 P CA 1.171 64.290 63.100 0.031 0.000 0.865 129 P CB 0.175 31.895 31.700 0.033 0.000 0.789 130 S N -0.492 115.240 115.700 0.052 0.000 2.353 130 S HA -0.171 4.299 4.470 -0.000 0.000 0.222 130 S C 2.108 176.752 174.600 0.073 0.000 1.035 130 S CA 1.756 60.001 58.200 0.076 0.000 1.025 130 S CB -1.001 62.239 63.200 0.068 0.000 0.902 130 S HN 0.184 nan 8.310 nan 0.000 0.440 131 A N 1.558 124.404 122.820 0.043 0.000 1.855 131 A HA -0.027 4.292 4.320 -0.000 0.000 0.215 131 A C 2.187 179.762 177.584 -0.016 0.000 1.191 131 A CA 1.636 53.685 52.037 0.021 0.000 0.613 131 A CB -0.842 18.166 19.000 0.014 0.000 0.829 131 A HN 0.609 nan 8.150 nan 0.000 0.442 132 R N -0.124 120.366 120.500 -0.017 0.000 2.096 132 R HA -0.246 4.094 4.340 -0.000 0.000 0.240 132 R C 2.239 178.493 176.300 -0.078 0.000 1.139 132 R CA 2.107 58.182 56.100 -0.041 0.000 0.952 132 R CB -0.342 29.945 30.300 -0.021 0.000 0.854 132 R HN 0.759 nan 8.270 nan 0.000 0.436 133 E N -0.333 119.833 120.200 -0.056 0.000 2.038 133 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 133 E C 1.793 178.156 176.600 -0.394 0.000 1.000 133 E CA 1.518 57.853 56.400 -0.108 0.000 0.803 133 E CB -0.212 29.521 29.700 0.055 0.000 0.750 133 E HN 0.487 nan 8.360 nan 0.000 0.448 134 A N 0.889 123.488 122.820 -0.368 0.000 1.940 134 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 134 A C 2.226 179.558 177.584 -0.420 0.000 1.176 134 A CA 1.243 52.899 52.037 -0.634 0.000 0.631 134 A CB -0.594 18.351 19.000 -0.091 0.000 0.814 134 A HN 0.353 nan 8.150 nan 0.000 0.446 135 L N -0.943 120.143 121.223 -0.227 0.000 2.156 135 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 135 L C 2.449 179.217 176.870 -0.170 0.000 1.095 135 L CA 1.223 55.969 54.840 -0.157 0.000 0.770 135 L CB -0.448 41.544 42.059 -0.112 0.000 0.914 135 L HN 0.477 nan 8.230 nan 0.000 0.439 136 E N 0.255 120.338 120.200 -0.196 0.000 2.152 136 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 136 E C 2.237 178.732 176.600 -0.176 0.000 0.983 136 E CA 0.907 57.217 56.400 -0.151 0.000 0.818 136 E CB -0.072 29.557 29.700 -0.119 0.000 0.758 136 E HN 0.454 nan 8.360 nan 0.000 0.467 137 A N 0.363 122.993 122.820 -0.318 0.000 2.119 137 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 137 A C 1.889 179.370 177.584 -0.172 0.000 1.153 137 A CA 0.581 52.439 52.037 -0.298 0.000 0.692 137 A CB -0.237 18.345 19.000 -0.698 0.000 0.799 137 A HN 0.303 nan 8.150 nan 0.000 0.458 138 C N 0.131 119.331 119.300 -0.167 0.000 2.614 138 C HA 0.355 4.815 4.460 -0.000 0.000 0.299 138 C C 1.264 176.226 174.990 -0.047 0.000 1.293 138 C CA 0.181 59.152 59.018 -0.079 0.000 1.713 138 C CB -1.829 25.875 27.740 -0.061 0.000 1.890 138 C HN 0.597 nan 8.230 nan 0.000 0.602 139 S N 0.453 116.120 115.700 -0.055 0.000 3.549 139 S HA -0.143 4.327 4.470 -0.000 0.000 0.366 139 S C 0.209 174.799 174.600 -0.017 0.000 1.012 139 S CA 0.284 58.466 58.200 -0.031 0.000 1.141 139 S CB -1.254 61.938 63.200 -0.013 0.000 0.910 139 S HN 0.560 nan 8.310 nan 0.000 0.471 140 V N 1.825 121.715 119.914 -0.040 0.000 2.498 140 V HA 0.214 4.334 4.120 -0.000 0.000 0.279 140 V C 0.718 176.776 176.094 -0.060 0.000 1.048 140 V CA -0.705 61.570 62.300 -0.042 0.000 0.967 140 V CB 1.427 33.187 31.823 -0.106 0.000 0.988 140 V HN 0.421 nan 8.190 nan 0.000 0.473 141 D N 4.326 124.717 120.400 -0.014 0.000 2.367 141 D HA 0.095 4.735 4.640 -0.000 0.000 0.255 141 D C 1.017 177.255 176.300 -0.104 0.000 1.300 141 D CA 0.195 54.186 54.000 -0.014 0.000 0.959 141 D CB 0.778 41.625 40.800 0.079 0.000 1.064 141 D HN 0.493 nan 8.370 nan 0.000 0.509 142 L N 3.223 124.390 121.223 -0.094 0.000 2.141 142 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 142 L C 2.347 179.175 176.870 -0.070 0.000 1.094 142 L CA 0.404 55.181 54.840 -0.106 0.000 0.763 142 L CB -0.150 41.864 42.059 -0.076 0.000 0.908 142 L HN 0.309 nan 8.230 nan 0.000 0.437 143 V N 0.135 120.029 119.914 -0.034 0.000 2.358 143 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 143 V C 2.767 178.863 176.094 0.004 0.000 1.047 143 V CA 1.785 64.079 62.300 -0.010 0.000 1.035 143 V CB -0.850 30.974 31.823 0.003 0.000 0.658 143 V HN 0.461 nan 8.190 nan 0.000 0.452 144 A N -0.464 122.370 122.820 0.023 0.000 1.873 144 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 144 A C 2.285 179.909 177.584 0.067 0.000 1.186 144 A CA 1.691 53.776 52.037 0.080 0.000 0.616 144 A CB -0.561 18.548 19.000 0.182 0.000 0.823 144 A HN 0.440 nan 8.150 nan 0.000 0.442 145 L N -0.732 120.450 121.223 -0.069 0.000 2.012 145 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 145 L C 2.870 179.708 176.870 -0.053 0.000 1.073 145 L CA 2.104 56.852 54.840 -0.153 0.000 0.748 145 L CB -0.399 41.435 42.059 -0.375 0.000 0.891 145 L HN 0.559 nan 8.230 nan 0.000 0.431 146 R N -0.301 120.170 120.500 -0.048 0.000 2.083 146 R HA -0.243 4.097 4.340 -0.000 0.000 0.237 146 R C 2.203 178.509 176.300 0.011 0.000 1.137 146 R CA 2.025 58.114 56.100 -0.018 0.000 0.951 146 R CB -0.207 30.085 30.300 -0.013 0.000 0.851 146 R HN 0.503 nan 8.270 nan 0.000 0.434 147 Q N 0.073 119.887 119.800 0.024 0.000 2.050 147 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 147 Q C 2.087 178.123 176.000 0.059 0.000 0.980 147 Q CA 2.026 57.854 55.803 0.041 0.000 0.840 147 Q CB -0.079 28.685 28.738 0.043 0.000 0.898 147 Q HN 0.504 nan 8.270 nan 0.000 0.424 148 E N 0.656 120.898 120.200 0.070 0.000 2.058 148 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 148 E C 2.005 178.666 176.600 0.101 0.000 0.997 148 E CA 1.034 57.491 56.400 0.094 0.000 0.801 148 E CB -0.071 29.697 29.700 0.114 0.000 0.746 148 E HN 0.267 nan 8.360 nan 0.000 0.450 149 L N 0.678 121.936 121.223 0.059 0.000 2.027 149 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 149 L C 2.323 179.236 176.870 0.071 0.000 1.074 149 L CA 1.279 56.154 54.840 0.058 0.000 0.745 149 L CB -0.333 41.727 42.059 0.001 0.000 0.898 149 L HN 0.148 nan 8.230 nan 0.000 0.433 150 E N 0.094 120.318 120.200 0.040 0.000 2.077 150 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 150 E C 2.304 178.934 176.600 0.050 0.000 0.989 150 E CA 1.095 57.511 56.400 0.027 0.000 0.800 150 E CB -0.193 29.530 29.700 0.038 0.000 0.746 150 E HN 0.499 nan 8.360 nan 0.000 0.452 151 A N 1.261 124.127 122.820 0.077 0.000 1.865 151 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 151 A C 2.023 179.652 177.584 0.075 0.000 1.191 151 A CA 1.343 53.426 52.037 0.076 0.000 0.623 151 A CB -0.845 18.210 19.000 0.091 0.000 0.826 151 A HN 0.337 nan 8.150 nan 0.000 0.444 152 F N 1.270 121.211 119.950 -0.015 0.000 2.134 152 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 152 F C 1.975 177.738 175.800 -0.063 0.000 1.097 152 F CA 1.929 59.914 58.000 -0.026 0.000 1.264 152 F CB -0.296 38.694 39.000 -0.016 0.000 1.001 152 F HN 0.331 nan 8.300 nan 0.000 0.479 153 I N -1.189 119.335 120.570 -0.077 0.000 2.546 153 I HA -0.119 4.051 4.170 -0.000 0.000 0.255 153 I C 2.140 178.092 176.117 -0.276 0.000 1.163 153 I CA 1.822 62.950 61.300 -0.287 0.000 1.457 153 I CB -0.895 36.834 38.000 -0.451 0.000 1.092 153 I HN 0.321 nan 8.210 nan 0.000 0.434 154 E N 0.951 121.088 120.200 -0.105 0.000 2.112 154 E HA -0.280 4.070 4.350 -0.000 0.000 0.190 154 E C 2.283 178.859 176.600 -0.040 0.000 0.979 154 E CA 0.990 57.407 56.400 0.029 0.000 0.814 154 E CB -0.151 29.600 29.700 0.085 0.000 0.762 154 E HN 0.761 nan 8.360 nan 0.000 0.460 155 Q N 0.046 119.771 119.800 -0.125 0.000 2.245 155 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 155 Q C 1.542 177.412 176.000 -0.216 0.000 0.955 155 Q CA 1.694 57.414 55.803 -0.139 0.000 0.870 155 Q CB 0.230 28.894 28.738 -0.124 0.000 0.945 155 Q HN 0.336 nan 8.270 nan 0.000 0.461 156 T N -3.759 110.565 114.554 -0.384 0.000 2.985 156 T HA 0.190 4.540 4.350 -0.000 0.000 0.254 156 T C 0.442 174.999 174.700 -0.239 0.000 1.021 156 T CA -0.152 61.716 62.100 -0.387 0.000 0.957 156 T CB 0.433 68.856 68.868 -0.740 0.000 1.047 156 T HN -0.061 nan 8.240 nan 0.000 0.511 157 T N 4.859 119.287 114.554 -0.209 0.000 2.749 157 T HA 0.439 4.789 4.350 -0.000 0.000 0.295 157 T C -2.624 172.102 174.700 0.042 0.000 0.936 157 T CA -0.922 61.117 62.100 -0.101 0.000 1.060 157 T CB 1.031 69.700 68.868 -0.331 0.000 0.904 157 T HN 0.144 nan 8.240 nan 0.000 0.500 158 P HA 0.186 nan 4.420 nan 0.000 0.268 158 P C -0.757 176.608 177.300 0.110 0.000 1.204 158 P CA -0.335 62.829 63.100 0.106 0.000 0.768 158 P CB 0.464 32.251 31.700 0.146 0.000 0.842 159 V N 4.713 124.676 119.914 0.083 0.000 2.481 159 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 159 V C 0.792 176.888 176.094 0.003 0.000 1.042 159 V CA -0.692 61.646 62.300 0.063 0.000 0.928 159 V CB 0.977 32.831 31.823 0.051 0.000 0.986 159 V HN 0.417 nan 8.190 nan 0.000 0.462 160 L N 5.374 126.582 121.223 -0.026 0.000 2.476 160 L HA 0.175 4.515 4.340 -0.000 0.000 0.264 160 L C -1.299 175.553 176.870 -0.031 0.000 1.224 160 L CA -1.107 53.705 54.840 -0.047 0.000 0.821 160 L CB 0.339 42.360 42.059 -0.064 0.000 1.101 160 L HN 0.493 nan 8.230 nan 0.000 0.488 161 P HA -0.054 nan 4.420 nan 0.000 0.251 161 P C 0.690 177.976 177.300 -0.022 0.000 1.251 161 P CA 0.917 64.003 63.100 -0.022 0.000 0.763 161 P CB 0.258 31.945 31.700 -0.022 0.000 1.067 162 A N -1.784 121.020 122.820 -0.026 0.000 4.320 162 A HA -0.353 3.967 4.320 -0.000 0.000 0.253 162 A C 1.970 179.540 177.584 -0.023 0.000 0.699 162 A CA 2.299 54.321 52.037 -0.025 0.000 1.188 162 A CB -2.519 16.468 19.000 -0.022 0.000 1.126 162 A HN 0.442 nan 8.150 nan 0.000 0.699 163 S N -1.220 114.467 115.700 -0.021 0.000 2.400 163 S HA 0.514 4.984 4.470 -0.000 0.000 0.170 163 S C 1.481 176.069 174.600 -0.021 0.000 0.917 163 S CA 1.566 59.755 58.200 -0.019 0.000 1.028 163 S CB -1.096 62.094 63.200 -0.016 0.000 0.810 163 S HN 2.604 nan 8.310 nan 0.000 0.504 164 E N 0.317 120.504 120.200 -0.022 0.000 5.391 164 E HA -0.198 4.152 4.350 -0.000 0.000 0.186 164 E C 1.057 177.644 176.600 -0.022 0.000 1.508 164 E CA 2.570 58.956 56.400 -0.025 0.000 2.573 164 E CB -2.153 27.526 29.700 -0.035 0.000 2.040 164 E HN 1.330 nan 8.360 nan 0.000 0.432 165 E N -1.083 119.103 120.200 -0.024 0.000 2.012 165 E HA 0.371 4.721 4.350 -0.000 0.000 0.192 165 E C 2.191 178.779 176.600 -0.020 0.000 0.977 165 E CA 3.249 59.638 56.400 -0.019 0.000 0.832 165 E CB -0.757 28.932 29.700 -0.018 0.000 0.790 165 E HN 2.157 nan 8.360 nan 0.000 0.466 166 E N -1.209 118.977 120.200 -0.023 0.000 1.833 166 E HA 0.055 4.405 4.350 -0.000 0.000 0.220 166 E C 1.142 177.725 176.600 -0.027 0.000 1.055 166 E CA 0.639 57.027 56.400 -0.021 0.000 1.368 166 E CB -0.783 28.909 29.700 -0.013 0.000 4.088 166 E HN 0.695 nan 8.360 nan 0.000 0.925 167 R N 1.939 122.421 120.500 -0.029 0.000 0.995 167 R HA -0.135 4.205 4.340 -0.000 0.000 0.164 167 R C -0.888 175.382 176.300 -0.050 0.000 0.420 167 R CA 0.852 56.930 56.100 -0.037 0.000 0.234 167 R CB -1.762 28.508 30.300 -0.051 0.000 1.720 167 R HN 0.235 nan 8.270 nan 0.000 0.590 168 D N 2.462 122.847 120.400 -0.025 0.000 2.402 168 D HA -0.010 4.630 4.640 -0.000 0.000 0.268 168 D C -0.184 176.105 176.300 -0.020 0.000 1.294 168 D CA 1.092 55.081 54.000 -0.019 0.000 0.945 168 D CB 0.418 41.229 40.800 0.019 0.000 1.112 168 D HN 0.440 nan 8.370 nan 0.000 0.517 169 T N 1.651 116.144 114.554 -0.101 0.000 0.554 169 T HA -0.276 4.074 4.350 -0.000 0.000 0.772 169 T C -0.076 174.546 174.700 -0.130 0.000 0.992 169 T CA 0.332 62.325 62.100 -0.179 0.000 4.069 169 T CB -0.440 68.279 68.868 -0.248 0.000 2.298 169 T HN 0.518 nan 8.240 nan 0.000 0.397 170 Q N 4.210 123.899 119.800 -0.185 0.000 2.347 170 Q HA 0.528 4.868 4.340 -0.000 0.000 0.262 170 Q C -2.747 173.272 176.000 0.031 0.000 0.980 170 Q CA -2.142 53.642 55.803 -0.031 0.000 0.867 170 Q CB 1.394 30.122 28.738 -0.017 0.000 1.242 170 Q HN 0.334 nan 8.270 nan 0.000 0.453 171 P HA 0.038 nan 4.420 nan 0.000 0.268 171 P C -0.671 176.649 177.300 0.034 0.000 1.205 171 P CA -0.043 62.948 63.100 -0.182 0.000 0.771 171 P CB 0.703 32.337 31.700 -0.110 0.000 0.858 172 T N 0.232 114.801 114.554 0.024 0.000 2.766 172 T HA 0.161 4.511 4.350 -0.000 0.000 0.295 172 T C 1.419 176.180 174.700 0.101 0.000 1.024 172 T CA -0.467 61.647 62.100 0.024 0.000 1.018 172 T CB 0.104 68.954 68.868 -0.029 0.000 1.002 172 T HN 0.157 nan 8.240 nan 0.000 0.532 173 L N 0.611 121.860 121.223 0.044 0.000 2.093 173 L HA -0.079 4.260 4.340 -0.000 0.000 0.208 173 L C 3.195 180.114 176.870 0.081 0.000 1.085 173 L CA 1.112 55.989 54.840 0.063 0.000 0.755 173 L CB -0.782 41.290 42.059 0.022 0.000 0.904 173 L HN 0.764 nan 8.230 nan 0.000 0.435 174 S N -0.343 115.397 115.700 0.065 0.000 2.370 174 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 174 S C 1.821 176.475 174.600 0.091 0.000 1.033 174 S CA 1.477 59.712 58.200 0.058 0.000 1.011 174 S CB -0.337 62.888 63.200 0.041 0.000 0.852 174 S HN 0.390 nan 8.310 nan 0.000 0.457 175 F N 2.150 122.105 119.950 0.007 0.000 2.102 175 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 175 F C 2.419 178.248 175.800 0.048 0.000 1.105 175 F CA 1.690 59.707 58.000 0.028 0.000 1.239 175 F CB -0.384 38.631 39.000 0.025 0.000 0.991 175 F HN 0.213 nan 8.300 nan 0.000 0.474 176 Q N -0.073 119.921 119.800 0.324 0.000 2.084 176 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 176 Q C 2.340 178.378 176.000 0.063 0.000 0.978 176 Q CA 1.729 57.660 55.803 0.213 0.000 0.844 176 Q CB -0.302 28.550 28.738 0.191 0.000 0.898 176 Q HN 0.447 nan 8.270 nan 0.000 0.426 177 R N 0.185 120.710 120.500 0.042 0.000 2.081 177 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 177 R C 2.591 178.878 176.300 -0.021 0.000 1.131 177 R CA 1.629 57.735 56.100 0.010 0.000 0.960 177 R CB -0.643 29.663 30.300 0.009 0.000 0.856 177 R HN 0.316 nan 8.270 nan 0.000 0.436 178 V N -0.401 119.472 119.914 -0.069 0.000 2.407 178 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 178 V C 1.947 177.985 176.094 -0.093 0.000 1.055 178 V CA 1.534 63.781 62.300 -0.088 0.000 1.049 178 V CB -0.437 31.302 31.823 -0.139 0.000 0.662 178 V HN 0.094 nan 8.190 nan 0.000 0.455 179 L N 0.534 121.667 121.223 -0.150 0.000 2.027 179 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 179 L C 2.897 179.769 176.870 0.003 0.000 1.074 179 L CA 2.306 57.087 54.840 -0.098 0.000 0.745 179 L CB -0.984 41.003 42.059 -0.120 0.000 0.898 179 L HN 0.415 nan 8.230 nan 0.000 0.433 180 Q N -1.218 118.596 119.800 0.024 0.000 2.124 180 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 180 Q C 2.331 178.396 176.000 0.108 0.000 0.977 180 Q CA 1.549 57.392 55.803 0.066 0.000 0.850 180 Q CB -0.271 28.498 28.738 0.051 0.000 0.901 180 Q HN 0.399 nan 8.270 nan 0.000 0.429 181 R N 0.450 120.998 120.500 0.079 0.000 2.075 181 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 181 R C 2.200 178.608 176.300 0.181 0.000 1.126 181 R CA 1.222 57.397 56.100 0.124 0.000 0.963 181 R CB -0.213 30.127 30.300 0.066 0.000 0.858 181 R HN 0.249 nan 8.270 nan 0.000 0.435 182 A N 0.100 122.988 122.820 0.112 0.000 1.898 182 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 182 A C 2.231 179.903 177.584 0.146 0.000 1.181 182 A CA 1.452 53.563 52.037 0.122 0.000 0.620 182 A CB -0.491 18.544 19.000 0.058 0.000 0.819 182 A HN 0.221 nan 8.150 nan 0.000 0.442 183 V N -1.233 118.750 119.914 0.115 0.000 2.343 183 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 183 V C 2.287 178.441 176.094 0.100 0.000 1.051 183 V CA 2.122 64.477 62.300 0.091 0.000 1.036 183 V CB -0.914 30.958 31.823 0.082 0.000 0.654 183 V HN 0.651 nan 8.190 nan 0.000 0.451 184 F N 0.475 120.448 119.950 0.038 0.000 2.186 184 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 184 F C 2.526 178.345 175.800 0.031 0.000 1.090 184 F CA 2.183 60.201 58.000 0.030 0.000 1.307 184 F CB -0.508 38.514 39.000 0.037 0.000 1.019 184 F HN 0.319 nan 8.300 nan 0.000 0.489 185 H N -0.364 118.727 119.070 0.034 0.000 2.321 185 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 185 H C 2.178 177.419 175.328 -0.145 0.000 1.087 185 H CA 2.178 58.191 56.048 -0.058 0.000 1.319 185 H CB -0.409 29.381 29.762 0.047 0.000 1.379 185 H HN 0.237 nan 8.280 nan 0.000 0.501 186 V N 1.703 121.448 119.914 -0.282 0.000 2.261 186 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 186 V C 2.887 178.800 176.094 -0.301 0.000 1.047 186 V CA 2.081 64.208 62.300 -0.287 0.000 1.015 186 V CB -0.684 31.093 31.823 -0.076 0.000 0.642 186 V HN 0.451 nan 8.190 nan 0.000 0.446 187 Q N 0.660 120.306 119.800 -0.258 0.000 2.112 187 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 187 Q C 2.414 178.212 176.000 -0.336 0.000 0.987 187 Q CA 2.525 58.179 55.803 -0.248 0.000 0.858 187 Q CB -0.324 28.291 28.738 -0.205 0.000 0.905 187 Q HN 0.780 nan 8.270 nan 0.000 0.420 188 S N -1.241 114.140 115.700 -0.532 0.000 2.522 188 S HA 0.053 4.523 4.470 -0.000 0.000 0.227 188 S C 1.783 176.178 174.600 -0.340 0.000 0.986 188 S CA 0.778 58.681 58.200 -0.494 0.000 0.929 188 S CB 0.149 62.894 63.200 -0.758 0.000 0.769 188 S HN 0.161 nan 8.310 nan 0.000 0.529 189 S N 0.399 115.875 115.700 -0.375 0.000 2.528 189 S HA 0.432 4.902 4.470 -0.000 0.000 0.219 189 S C 1.528 176.014 174.600 -0.190 0.000 0.985 189 S CA 0.440 58.465 58.200 -0.293 0.000 0.914 189 S CB 0.015 62.974 63.200 -0.402 0.000 0.776 189 S HN 1.027 nan 8.310 nan 0.000 0.526 190 G N 1.700 110.392 108.800 -0.180 0.000 2.175 190 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 190 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 190 G C 0.148 174.985 174.900 -0.105 0.000 0.982 190 G CA -0.223 44.804 45.100 -0.122 0.000 0.641 190 G HN 0.440 nan 8.290 nan 0.000 0.527 191 R N -0.781 119.644 120.500 -0.124 0.000 2.541 191 R HA 0.664 5.004 4.340 -0.000 0.000 0.254 191 R C 0.294 176.545 176.300 -0.082 0.000 1.130 191 R CA -0.399 55.647 56.100 -0.091 0.000 1.152 191 R CB 0.263 30.509 30.300 -0.090 0.000 1.222 191 R HN 0.079 nan 8.270 nan 0.000 0.579 192 N N -0.440 118.227 118.700 -0.055 0.000 2.307 192 N HA 0.056 4.796 4.740 -0.000 0.000 0.248 192 N C -1.624 173.871 175.510 -0.026 0.000 1.322 192 N CA -0.004 53.021 53.050 -0.043 0.000 0.861 192 N CB 0.936 39.402 38.487 -0.035 0.000 1.303 192 N HN 0.440 nan 8.380 nan 0.000 0.498 193 E N 0.606 120.793 120.200 -0.023 0.000 2.246 193 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 193 E C -1.326 175.278 176.600 0.007 0.000 0.880 193 E CA -0.600 55.797 56.400 -0.005 0.000 0.762 193 E CB 1.726 31.424 29.700 -0.002 0.000 1.180 193 E HN -0.175 nan 8.360 nan 0.000 0.416 194 V N 4.038 123.963 119.914 0.018 0.000 2.347 194 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 194 V C 0.586 176.703 176.094 0.038 0.000 1.021 194 V CA -0.543 61.778 62.300 0.036 0.000 0.847 194 V CB 0.940 32.785 31.823 0.036 0.000 0.990 194 V HN 0.807 nan 8.190 nan 0.000 0.444 195 T N 1.731 116.313 114.554 0.047 0.000 2.912 195 T HA 0.481 4.831 4.350 -0.000 0.000 0.280 195 T C 1.487 176.214 174.700 0.046 0.000 0.989 195 T CA 0.145 62.272 62.100 0.045 0.000 0.995 195 T CB 1.701 70.600 68.868 0.050 0.000 1.077 195 T HN 0.670 nan 8.240 nan 0.000 0.531 196 G N 0.007 108.834 108.800 0.045 0.000 2.450 196 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.220 196 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.220 196 G C 1.668 176.594 174.900 0.044 0.000 1.130 196 G CA 0.729 45.853 45.100 0.040 0.000 0.760 196 G HN 1.094 nan 8.290 nan 0.000 0.557 197 A N 1.050 123.908 122.820 0.062 0.000 1.969 197 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 197 A C 2.279 179.901 177.584 0.064 0.000 1.169 197 A CA 1.601 53.686 52.037 0.080 0.000 0.635 197 A CB -0.314 18.759 19.000 0.121 0.000 0.810 197 A HN 0.343 nan 8.150 nan 0.000 0.445 198 N N 0.295 119.028 118.700 0.055 0.000 2.142 198 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 198 N C 1.758 177.286 175.510 0.031 0.000 1.023 198 N CA 1.641 54.716 53.050 0.042 0.000 0.852 198 N CB -0.472 38.069 38.487 0.091 0.000 0.998 198 N HN 0.268 nan 8.380 nan 0.000 0.424 199 V N 1.832 121.762 119.914 0.027 0.000 2.343 199 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 199 V C 2.443 178.536 176.094 -0.002 0.000 1.051 199 V CA 0.966 63.264 62.300 -0.002 0.000 1.036 199 V CB -0.575 31.235 31.823 -0.022 0.000 0.654 199 V HN 0.176 nan 8.190 nan 0.000 0.451 200 L N 0.175 121.410 121.223 0.020 0.000 2.043 200 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 200 L C 2.365 179.308 176.870 0.122 0.000 1.075 200 L CA 1.942 56.801 54.840 0.031 0.000 0.752 200 L CB -0.583 41.514 42.059 0.062 0.000 0.891 200 L HN 0.138 nan 8.230 nan 0.000 0.432 201 V N 0.046 120.052 119.914 0.153 0.000 2.295 201 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 201 V C 2.787 179.005 176.094 0.208 0.000 1.049 201 V CA 1.677 64.109 62.300 0.220 0.000 1.024 201 V CB -1.396 30.447 31.823 0.033 0.000 0.648 201 V HN 0.627 nan 8.190 nan 0.000 0.447 202 A N -0.343 122.526 122.820 0.082 0.000 2.019 202 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 202 A C 2.149 179.752 177.584 0.033 0.000 1.164 202 A CA 1.618 53.686 52.037 0.053 0.000 0.644 202 A CB -0.597 18.414 19.000 0.018 0.000 0.805 202 A HN 0.550 nan 8.150 nan 0.000 0.449 203 I N -1.717 118.842 120.570 -0.018 0.000 2.286 203 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 203 I C 2.031 178.068 176.117 -0.134 0.000 1.115 203 I CA 1.249 62.474 61.300 -0.125 0.000 1.392 203 I CB -0.397 37.456 38.000 -0.245 0.000 1.065 203 I HN 0.329 nan 8.210 nan 0.000 0.418 204 F N 1.135 121.071 119.950 -0.024 0.000 2.250 204 F HA -0.227 4.300 4.527 -0.000 0.000 0.301 204 F C 2.757 178.549 175.800 -0.013 0.000 1.077 204 F CA 1.560 59.550 58.000 -0.018 0.000 1.348 204 F CB -0.592 38.396 39.000 -0.019 0.000 1.040 204 F HN 0.133 nan 8.300 nan 0.000 0.509 205 S N -1.492 114.296 115.700 0.148 0.000 2.607 205 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 205 S C 0.670 175.295 174.600 0.042 0.000 0.969 205 S CA 0.230 58.480 58.200 0.084 0.000 0.927 205 S CB -0.290 62.947 63.200 0.062 0.000 0.772 205 S HN 0.130 nan 8.310 nan 0.000 0.533 206 E N 3.253 123.464 120.200 0.019 0.000 1.964 206 E HA 0.223 4.573 4.350 -0.000 0.000 0.264 206 E C -0.198 176.403 176.600 0.001 0.000 1.120 206 E CA -0.083 56.317 56.400 -0.001 0.000 1.061 206 E CB 0.045 29.732 29.700 -0.021 0.000 1.190 206 E HN 0.536 nan 8.360 nan 0.000 0.459 207 Q N 0.721 120.532 119.800 0.018 0.000 2.421 207 Q HA 0.029 4.369 4.340 -0.000 0.000 0.255 207 Q C 0.481 176.485 176.000 0.007 0.000 1.013 207 Q CA 0.304 56.121 55.803 0.023 0.000 0.895 207 Q CB 0.792 29.546 28.738 0.027 0.000 1.271 207 Q HN 0.456 nan 8.270 nan 0.000 0.460 208 E N -1.239 118.963 120.200 0.004 0.000 4.217 208 E HA -0.150 4.200 4.350 -0.000 0.000 0.365 208 E C -0.682 175.906 176.600 -0.020 0.000 0.647 208 E CA 0.781 57.175 56.400 -0.011 0.000 1.399 208 E CB -1.265 28.429 29.700 -0.010 0.000 1.766 208 E HN 0.721 nan 8.360 nan 0.000 0.394 209 S N -0.126 115.559 115.700 -0.024 0.000 2.525 209 S HA 0.426 4.896 4.470 -0.000 0.000 0.290 209 S C 0.710 175.258 174.600 -0.087 0.000 1.152 209 S CA -0.394 57.780 58.200 -0.044 0.000 1.072 209 S CB 2.500 65.675 63.200 -0.043 0.000 1.027 209 S HN 0.125 nan 8.310 nan 0.000 0.500 210 Q N 3.049 122.731 119.800 -0.196 0.000 2.124 210 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 210 Q C 2.099 177.968 176.000 -0.219 0.000 0.977 210 Q CA 2.270 57.849 55.803 -0.373 0.000 0.850 210 Q CB -0.953 27.056 28.738 -1.214 0.000 0.901 210 Q HN 0.989 nan 8.270 nan 0.000 0.429 211 A N 0.441 123.141 122.820 -0.200 0.000 1.873 211 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 211 A C 2.332 179.803 177.584 -0.188 0.000 1.193 211 A CA 2.261 54.197 52.037 -0.169 0.000 0.629 211 A CB -1.400 17.518 19.000 -0.137 0.000 0.826 211 A HN 0.554 nan 8.150 nan 0.000 0.447 212 A N -1.683 121.033 122.820 -0.173 0.000 1.933 212 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 212 A C 2.154 179.680 177.584 -0.096 0.000 1.175 212 A CA 1.797 53.712 52.037 -0.204 0.000 0.628 212 A CB -0.823 18.111 19.000 -0.109 0.000 0.814 212 A HN 0.822 nan 8.150 nan 0.000 0.444 213 Y N 0.493 120.710 120.300 -0.137 0.000 2.145 213 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 213 Y C 1.893 177.746 175.900 -0.079 0.000 1.145 213 Y CA 1.873 59.914 58.100 -0.099 0.000 1.148 213 Y CB -0.383 38.001 38.460 -0.126 0.000 0.981 213 Y HN 0.201 nan 8.280 nan 0.000 0.507 214 L N -0.427 120.653 121.223 -0.238 0.000 2.131 214 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 214 L C 2.416 179.235 176.870 -0.085 0.000 1.092 214 L CA 1.011 55.721 54.840 -0.216 0.000 0.759 214 L CB -0.525 41.499 42.059 -0.058 0.000 0.903 214 L HN 0.318 nan 8.230 nan 0.000 0.435 215 L N -0.879 120.266 121.223 -0.129 0.000 2.056 215 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 215 L C 2.827 179.710 176.870 0.021 0.000 1.078 215 L CA 1.144 55.947 54.840 -0.062 0.000 0.749 215 L CB -0.440 41.475 42.059 -0.241 0.000 0.901 215 L HN 0.180 nan 8.230 nan 0.000 0.433 216 R N 0.119 120.595 120.500 -0.040 0.000 2.081 216 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 216 R C 2.315 178.539 176.300 -0.126 0.000 1.131 216 R CA 1.268 57.355 56.100 -0.022 0.000 0.960 216 R CB -0.237 30.042 30.300 -0.035 0.000 0.856 216 R HN 0.250 nan 8.270 nan 0.000 0.436 217 K N 0.035 120.249 120.400 -0.310 0.000 2.152 217 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 217 K C 1.195 177.615 176.600 -0.299 0.000 1.048 217 K CA 1.225 57.283 56.287 -0.382 0.000 0.933 217 K CB 0.036 32.176 32.500 -0.601 0.000 0.721 217 K HN 0.335 nan 8.250 nan 0.000 0.447 218 H N 0.614 119.601 119.070 -0.137 0.000 2.555 218 H HA 0.061 4.617 4.556 -0.000 0.000 0.283 218 H C -0.348 174.951 175.328 -0.047 0.000 1.037 218 H CA 0.483 56.483 56.048 -0.081 0.000 1.169 218 H CB 0.207 29.925 29.762 -0.073 0.000 1.375 218 H HN 0.321 nan 8.280 nan 0.000 0.582 219 E N -0.278 119.934 120.200 0.021 0.000 2.791 219 E HA -0.151 4.199 4.350 -0.000 0.000 0.271 219 E C -0.630 175.998 176.600 0.047 0.000 1.044 219 E CA 0.178 56.590 56.400 0.020 0.000 0.814 219 E CB -1.345 28.358 29.700 0.004 0.000 1.400 219 E HN 0.091 nan 8.360 nan 0.000 0.423 220 V N 1.078 121.050 119.914 0.097 0.000 2.483 220 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 220 V C 0.523 176.720 176.094 0.172 0.000 1.035 220 V CA 0.046 62.425 62.300 0.132 0.000 0.896 220 V CB 1.854 33.801 31.823 0.206 0.000 0.986 220 V HN 0.314 nan 8.190 nan 0.000 0.447 221 S N 4.091 119.755 115.700 -0.060 0.000 2.671 221 S HA 0.559 5.029 4.470 -0.000 0.000 0.299 221 S C 0.746 174.739 174.600 -1.011 0.000 1.116 221 S CA -0.805 57.172 58.200 -0.371 0.000 0.912 221 S CB 2.172 65.247 63.200 -0.208 0.000 1.130 221 S HN 0.634 nan 8.310 nan 0.000 0.501 222 R N -0.591 119.044 120.500 -1.442 0.000 2.080 222 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 222 R C 2.104 178.107 176.300 -0.496 0.000 1.137 222 R CA 1.715 57.104 56.100 -1.184 0.000 0.943 222 R CB -0.774 29.145 30.300 -0.636 0.000 0.846 222 R HN 0.683 nan 8.270 nan 0.000 0.431 223 L N 1.629 122.658 121.223 -0.324 0.000 2.051 223 L HA -0.240 4.100 4.340 -0.000 0.000 0.214 223 L C 1.480 178.286 176.870 -0.106 0.000 1.076 223 L CA 2.038 56.782 54.840 -0.159 0.000 0.758 223 L CB -0.533 41.461 42.059 -0.109 0.000 0.890 223 L HN 0.229 nan 8.230 nan 0.000 0.433 224 D N -1.003 119.320 120.400 -0.128 0.000 2.097 224 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 224 D C 2.295 178.602 176.300 0.012 0.000 0.989 224 D CA 1.731 55.706 54.000 -0.042 0.000 0.827 224 D CB -0.268 40.507 40.800 -0.041 0.000 0.966 224 D HN 0.312 nan 8.370 nan 0.000 0.456 225 V N 0.783 120.678 119.914 -0.032 0.000 2.358 225 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 225 V C 2.688 178.831 176.094 0.081 0.000 1.047 225 V CA 0.861 63.200 62.300 0.064 0.000 1.035 225 V CB -0.415 31.455 31.823 0.078 0.000 0.658 225 V HN 0.037 nan 8.190 nan 0.000 0.452 226 V N 0.685 120.592 119.914 -0.012 0.000 2.343 226 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 226 V C 2.368 178.465 176.094 0.006 0.000 1.051 226 V CA 2.075 64.359 62.300 -0.026 0.000 1.036 226 V CB -0.782 31.001 31.823 -0.065 0.000 0.654 226 V HN 0.568 nan 8.190 nan 0.000 0.451 227 N N -0.544 118.192 118.700 0.059 0.000 2.223 227 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 227 N C 1.662 177.252 175.510 0.134 0.000 1.016 227 N CA 1.465 54.596 53.050 0.136 0.000 0.863 227 N CB -0.330 38.238 38.487 0.135 0.000 0.983 227 N HN 0.566 nan 8.380 nan 0.000 0.429 228 F N 1.623 121.581 119.950 0.014 0.000 2.163 228 F HA 0.079 4.606 4.527 -0.000 0.000 0.297 228 F C 2.122 177.916 175.800 -0.010 0.000 1.094 228 F CA 0.712 58.719 58.000 0.012 0.000 1.290 228 F CB -0.313 38.691 39.000 0.007 0.000 1.017 228 F HN -0.120 nan 8.300 nan 0.000 0.483 229 I N 0.170 120.702 120.570 -0.063 0.000 2.127 229 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 229 I C 1.303 177.257 176.117 -0.271 0.000 1.075 229 I CA 1.214 62.416 61.300 -0.163 0.000 1.334 229 I CB -0.808 37.178 38.000 -0.024 0.000 1.040 229 I HN 0.214 nan 8.210 nan 0.000 0.405 230 S N -1.092 114.441 115.700 -0.277 0.000 2.713 230 S HA 0.325 4.795 4.470 -0.000 0.000 0.283 230 S C 0.359 174.673 174.600 -0.478 0.000 1.161 230 S CA -0.639 57.294 58.200 -0.444 0.000 0.999 230 S CB 1.701 64.528 63.200 -0.622 0.000 1.039 230 S HN 0.393 nan 8.310 nan 0.000 0.548 231 H N 0.248 119.265 119.070 -0.087 0.000 1.562 231 H HA -0.209 4.347 4.556 -0.000 0.000 0.090 231 H C 0.714 175.979 175.328 -0.104 0.000 0.613 231 H CA 1.654 57.656 56.048 -0.076 0.000 1.889 231 H CB -1.921 27.808 29.762 -0.056 0.000 2.240 231 H HN 1.126 nan 8.280 nan 0.000 0.959 232 G N -1.520 107.305 108.800 0.042 0.000 2.871 232 G HA2 0.443 4.403 3.960 -0.000 0.000 0.282 232 G HA3 0.443 4.403 3.960 -0.000 0.000 0.282 232 G C -0.386 174.425 174.900 -0.148 0.000 1.212 232 G CA 0.218 45.280 45.100 -0.063 0.000 0.812 232 G HN 0.364 nan 8.290 nan 0.000 0.547 233 T N 2.102 116.629 114.554 -0.044 0.000 3.467 233 T HA 0.206 4.556 4.350 -0.000 0.000 0.232 233 T C 0.717 175.559 174.700 0.237 0.000 0.876 233 T CA -0.209 61.977 62.100 0.144 0.000 0.939 233 T CB -0.426 68.579 68.868 0.229 0.000 1.165 233 T HN 0.236 nan 8.240 nan 0.000 0.615 234 R N 2.876 123.478 120.500 0.170 0.000 2.723 234 R HA 0.050 4.390 4.340 -0.000 0.000 0.358 234 R C 0.282 176.698 176.300 0.193 0.000 0.966 234 R CA 0.588 56.777 56.100 0.148 0.000 1.022 234 R CB 0.030 30.407 30.300 0.127 0.000 0.945 234 R HN 0.448 nan 8.270 nan 0.000 0.420 235 K N 1.524 122.009 120.400 0.142 0.000 2.118 235 K HA 0.138 4.458 4.320 -0.000 0.000 0.254 235 K C 0.451 177.080 176.600 0.049 0.000 0.961 235 K CA -0.922 55.422 56.287 0.096 0.000 0.876 235 K CB 1.454 34.001 32.500 0.078 0.000 1.077 235 K HN 0.295 nan 8.250 nan 0.000 0.440 236 D N 1.916 122.330 120.400 0.023 0.000 2.084 236 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 236 D C 0.013 176.319 176.300 0.011 0.000 0.985 236 D CA 1.150 55.158 54.000 0.012 0.000 0.826 236 D CB 0.194 40.996 40.800 0.002 0.000 0.978 236 D HN 0.560 nan 8.370 nan 0.000 0.456 237 E N 0.000 120.204 120.200 0.007 0.000 2.725 237 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 237 E CA 0.000 56.404 56.400 0.006 0.000 0.976 237 E CB 0.000 29.705 29.700 0.008 0.000 0.812 237 E HN 0.000 nan 8.360 nan 0.000 0.440