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 2hb8_1_A DATA FIRST_RESID 119 DATA SEQUENCE SLRPKLSEEQ QRIIAILLDA HHKTYDPTYS DFCQFRPPVR VNDGGGXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXSVT DATA SEQUENCE LELSQLSMLP HLADLVSYSI QKVIGFAKMI PGFRDLTSED QIVLLKSSAI DATA SEQUENCE EVIMLRSNES FTMDDMSWTC GNQDYKYRVS DVTKAGHSLE LIEPLIKFQV DATA SEQUENCE GLKKLNLHEE EHVLLMAICI VSPDRPGVQD AALIEAIQDR LSNTLQTYIR DATA SEQUENCE CRHPPPGSHL LYAKMIQKLA DLRSLNEEHS KQYRCLSFQP ECSMKLTPLV DATA SEQUENCE LEVFG 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 119 S HA 0.000 nan 4.470 nan 0.000 0.327 119 S C 0.000 174.565 174.600 -0.059 0.000 1.055 119 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 119 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 120 L N 3.010 124.198 121.223 -0.058 0.000 2.490 120 L HA 0.372 4.714 4.340 0.004 0.000 0.274 120 L C 0.177 177.007 176.870 -0.066 0.000 1.201 120 L CA 0.448 55.256 54.840 -0.053 0.000 0.869 120 L CB 0.238 42.270 42.059 -0.046 0.000 1.123 120 L HN 0.372 nan 8.230 nan 0.000 0.484 121 R N 3.559 124.026 120.500 -0.055 0.000 2.651 121 R HA 0.277 4.620 4.340 0.004 0.000 0.282 121 R C -2.246 174.026 176.300 -0.047 0.000 1.565 121 R CA -1.476 54.589 56.100 -0.058 0.000 1.661 121 R CB 0.448 30.715 30.300 -0.055 0.000 1.189 121 R HN 0.454 nan 8.270 nan 0.000 0.621 122 P HA -0.003 nan 4.420 nan 0.000 0.267 122 P C -0.609 176.673 177.300 -0.030 0.000 1.200 122 P CA 0.019 63.100 63.100 -0.033 0.000 0.772 122 P CB 1.049 32.730 31.700 -0.032 0.000 0.855 123 K N 1.401 121.788 120.400 -0.021 0.000 2.168 123 K HA 0.297 4.619 4.320 0.004 0.000 0.258 123 K C 0.333 176.930 176.600 -0.004 0.000 1.010 123 K CA -0.760 55.517 56.287 -0.015 0.000 0.929 123 K CB 0.317 32.812 32.500 -0.010 0.000 0.998 123 K HN 0.395 nan 8.250 nan 0.000 0.479 124 L N 2.303 123.530 121.223 0.008 0.000 2.455 124 L HA -0.006 4.337 4.340 0.004 0.000 0.272 124 L C 0.916 177.800 176.870 0.024 0.000 1.174 124 L CA -0.163 54.695 54.840 0.029 0.000 0.869 124 L CB 0.557 42.653 42.059 0.061 0.000 1.130 124 L HN 0.783 nan 8.230 nan 0.000 0.474 125 S N 1.339 117.052 115.700 0.021 0.000 2.617 125 S HA 0.028 4.500 4.470 0.004 0.000 0.259 125 S C 0.901 175.514 174.600 0.022 0.000 1.301 125 S CA -0.491 57.719 58.200 0.016 0.000 0.984 125 S CB 1.215 64.422 63.200 0.012 0.000 0.954 125 S HN 0.664 nan 8.310 nan 0.000 0.572 126 E N 0.481 120.691 120.200 0.017 0.000 2.077 126 E HA -0.164 4.189 4.350 0.004 0.000 0.193 126 E C 1.961 178.574 176.600 0.020 0.000 0.989 126 E CA 1.841 58.252 56.400 0.019 0.000 0.800 126 E CB -0.332 29.376 29.700 0.014 0.000 0.746 126 E HN 0.835 nan 8.360 nan 0.000 0.452 127 E N -0.157 120.053 120.200 0.017 0.000 2.077 127 E HA -0.248 4.104 4.350 0.004 0.000 0.193 127 E C 2.061 178.674 176.600 0.021 0.000 0.989 127 E CA 1.171 57.580 56.400 0.016 0.000 0.800 127 E CB -0.034 29.673 29.700 0.011 0.000 0.746 127 E HN 0.363 nan 8.360 nan 0.000 0.452 128 Q N -0.008 119.808 119.800 0.026 0.000 2.124 128 Q HA -0.199 4.143 4.340 0.004 0.000 0.202 128 Q C 2.285 178.315 176.000 0.049 0.000 0.977 128 Q CA 1.485 57.311 55.803 0.037 0.000 0.850 128 Q CB -0.016 28.748 28.738 0.044 0.000 0.901 128 Q HN 0.391 nan 8.270 nan 0.000 0.429 129 Q N 0.093 119.924 119.800 0.051 0.000 2.124 129 Q HA -0.171 4.171 4.340 0.004 0.000 0.202 129 Q C 2.104 178.131 176.000 0.045 0.000 0.977 129 Q CA 1.072 56.910 55.803 0.060 0.000 0.850 129 Q CB -0.103 28.667 28.738 0.053 0.000 0.901 129 Q HN 0.235 nan 8.270 nan 0.000 0.429 130 R N 0.770 121.289 120.500 0.032 0.000 2.075 130 R HA -0.118 4.224 4.340 0.004 0.000 0.232 130 R C 2.107 178.416 176.300 0.015 0.000 1.126 130 R CA 1.075 57.189 56.100 0.023 0.000 0.963 130 R CB -0.166 30.144 30.300 0.016 0.000 0.858 130 R HN 0.213 nan 8.270 nan 0.000 0.435 131 I N 0.659 121.237 120.570 0.013 0.000 2.163 131 I HA -0.321 3.851 4.170 0.004 0.000 0.243 131 I C 2.242 178.357 176.117 -0.003 0.000 1.085 131 I CA 1.448 62.749 61.300 0.001 0.000 1.347 131 I CB -0.228 37.774 38.000 0.005 0.000 1.044 131 I HN 0.243 nan 8.210 nan 0.000 0.408 132 I N 0.647 121.223 120.570 0.011 0.000 2.226 132 I HA -0.279 3.893 4.170 0.004 0.000 0.245 132 I C 2.809 178.930 176.117 0.008 0.000 1.100 132 I CA 1.304 62.604 61.300 0.001 0.000 1.374 132 I CB -0.501 37.508 38.000 0.016 0.000 1.057 132 I HN 0.186 nan 8.210 nan 0.000 0.413 133 A N 1.101 123.936 122.820 0.025 0.000 1.902 133 A HA -0.186 4.137 4.320 0.004 0.000 0.217 133 A C 2.311 179.906 177.584 0.019 0.000 1.181 133 A CA 1.561 53.617 52.037 0.033 0.000 0.623 133 A CB -0.837 18.187 19.000 0.039 0.000 0.818 133 A HN 0.377 nan 8.150 nan 0.000 0.443 134 I N -0.356 120.217 120.570 0.004 0.000 2.226 134 I HA -0.261 3.912 4.170 0.004 0.000 0.245 134 I C 2.357 178.458 176.117 -0.026 0.000 1.100 134 I CA 1.159 62.451 61.300 -0.013 0.000 1.374 134 I CB -0.294 37.688 38.000 -0.030 0.000 1.057 134 I HN 0.304 nan 8.210 nan 0.000 0.413 135 L N -0.035 121.173 121.223 -0.026 0.000 2.093 135 L HA -0.192 4.150 4.340 0.004 0.000 0.208 135 L C 2.514 179.425 176.870 0.069 0.000 1.085 135 L CA 1.123 55.970 54.840 0.012 0.000 0.755 135 L CB -0.477 41.595 42.059 0.021 0.000 0.904 135 L HN 0.269 nan 8.230 nan 0.000 0.435 136 L N -0.198 121.012 121.223 -0.023 0.000 2.017 136 L HA -0.254 4.089 4.340 0.004 0.000 0.208 136 L C 2.288 178.959 176.870 -0.332 0.000 1.073 136 L CA 1.571 56.304 54.840 -0.177 0.000 0.745 136 L CB -0.522 41.490 42.059 -0.079 0.000 0.894 136 L HN 0.300 nan 8.230 nan 0.000 0.432 137 D N -0.062 120.296 120.400 -0.070 0.000 2.097 137 D HA -0.187 4.455 4.640 0.004 0.000 0.195 137 D C 2.144 178.479 176.300 0.058 0.000 0.989 137 D CA 1.403 55.424 54.000 0.035 0.000 0.827 137 D CB 0.119 40.957 40.800 0.063 0.000 0.966 137 D HN 0.249 nan 8.370 nan 0.000 0.456 138 A N -0.583 122.281 122.820 0.073 0.000 1.908 138 A HA -0.238 4.084 4.320 0.004 0.000 0.218 138 A C 2.184 179.956 177.584 0.313 0.000 1.181 138 A CA 2.146 54.273 52.037 0.149 0.000 0.627 138 A CB -1.182 17.838 19.000 0.032 0.000 0.818 138 A HN 0.509 nan 8.150 nan 0.000 0.445 139 H N -0.763 118.429 119.070 0.205 0.000 2.357 139 H HA -0.124 4.434 4.556 0.004 0.000 0.301 139 H C 1.943 177.352 175.328 0.135 0.000 1.082 139 H CA 2.047 58.156 56.048 0.102 0.000 1.342 139 H CB -0.242 29.477 29.762 -0.070 0.000 1.389 139 H HN 0.586 nan 8.280 nan 0.000 0.511 140 H N 0.239 119.356 119.070 0.078 0.000 2.456 140 H HA -0.013 4.545 4.556 0.004 0.000 0.296 140 H C 1.792 177.121 175.328 0.003 0.000 1.079 140 H CA 1.159 57.208 56.048 0.002 0.000 1.322 140 H CB 0.082 29.875 29.762 0.051 0.000 1.388 140 H HN 0.425 nan 8.280 nan 0.000 0.538 141 K N -0.015 120.471 120.400 0.144 0.000 2.361 141 K HA 0.009 4.331 4.320 0.004 0.000 0.196 141 K C 1.337 177.975 176.600 0.063 0.000 1.039 141 K CA 1.157 57.500 56.287 0.093 0.000 1.001 141 K CB 0.541 33.092 32.500 0.085 0.000 0.795 141 K HN 0.307 nan 8.250 nan 0.000 0.495 142 T N -3.107 111.487 114.554 0.067 0.000 3.040 142 T HA 0.091 4.443 4.350 0.004 0.000 0.266 142 T C -0.390 174.328 174.700 0.030 0.000 1.005 142 T CA -0.398 61.730 62.100 0.047 0.000 0.906 142 T CB -0.037 68.898 68.868 0.111 0.000 1.082 142 T HN 0.033 nan 8.240 nan 0.000 0.531 143 Y N 2.278 122.485 120.300 -0.155 0.000 2.402 143 Y HA 0.505 5.058 4.550 0.005 0.000 0.325 143 Y C -1.279 174.550 175.900 -0.119 0.000 1.009 143 Y CA -1.908 56.098 58.100 -0.156 0.000 1.278 143 Y CB 1.204 39.388 38.460 -0.460 0.000 1.105 143 Y HN 0.033 nan 8.280 nan 0.000 0.476 144 D N 8.445 128.705 120.400 -0.232 0.000 2.352 144 D HA 0.193 4.835 4.640 0.004 0.000 0.245 144 D C -1.767 174.226 176.300 -0.512 0.000 1.224 144 D CA -2.385 51.480 54.000 -0.225 0.000 0.879 144 D CB 1.482 42.201 40.800 -0.135 0.000 1.057 144 D HN 0.345 nan 8.370 nan 0.000 0.491 145 P HA -0.090 nan 4.420 nan 0.000 0.234 145 P C 0.824 177.677 177.300 -0.745 0.000 1.167 145 P CA 0.786 63.645 63.100 -0.402 0.000 0.763 145 P CB 0.080 31.748 31.700 -0.054 0.000 0.835 146 T N -5.946 108.230 114.554 -0.630 0.000 3.022 146 T HA 0.015 4.367 4.350 0.004 0.000 0.250 146 T C 0.668 175.106 174.700 -0.437 0.000 1.060 146 T CA -0.272 61.582 62.100 -0.409 0.000 1.013 146 T CB -1.088 67.662 68.868 -0.197 0.000 0.982 146 T HN 0.009 nan 8.240 nan 0.000 0.508 147 Y N 1.962 122.077 120.300 -0.309 0.000 3.491 147 Y HA -0.282 4.270 4.550 0.003 0.000 0.215 147 Y C 1.781 177.372 175.900 -0.516 0.000 1.219 147 Y CA 0.264 57.961 58.100 -0.672 0.000 1.485 147 Y CB -2.908 34.803 38.460 -1.249 0.000 1.450 147 Y HN 0.544 nan 8.280 nan 0.000 0.603 148 S N -1.832 113.750 115.700 -0.196 0.000 2.507 148 S HA -0.132 4.340 4.470 0.004 0.000 0.235 148 S C 1.275 175.808 174.600 -0.111 0.000 0.988 148 S CA 1.197 59.325 58.200 -0.120 0.000 0.944 148 S CB 0.137 63.289 63.200 -0.079 0.000 0.762 148 S HN 0.525 nan 8.310 nan 0.000 0.526 149 D N 0.362 120.695 120.400 -0.113 0.000 2.348 149 D HA 0.180 4.822 4.640 0.004 0.000 0.211 149 D C 0.957 176.891 176.300 -0.611 0.000 0.998 149 D CA 0.141 54.007 54.000 -0.225 0.000 0.873 149 D CB -0.295 40.417 40.800 -0.146 0.000 0.925 149 D HN 0.337 nan 8.370 nan 0.000 0.524 150 F N 1.534 120.872 119.950 -1.020 0.000 2.192 150 F HA -0.201 4.328 4.527 0.003 0.000 0.301 150 F C 2.541 177.717 175.800 -1.040 0.000 1.079 150 F CA 0.416 57.514 58.000 -1.502 0.000 1.303 150 F CB -1.306 36.954 39.000 -1.234 0.000 1.024 150 F HN 0.163 nan 8.300 nan 0.000 0.494 151 C N -0.912 118.183 119.300 -0.343 0.000 2.449 151 C HA -0.094 4.368 4.460 0.004 0.000 0.283 151 C C 2.081 177.027 174.990 -0.073 0.000 1.453 151 C CA 0.202 59.196 59.018 -0.040 0.000 1.779 151 C CB -1.745 26.027 27.740 0.053 0.000 1.779 151 C HN 0.503 nan 8.230 nan 0.000 0.546 152 Q N -0.152 119.505 119.800 -0.237 0.000 2.424 152 Q HA 0.254 4.596 4.340 0.004 0.000 0.204 152 Q C 0.294 176.352 176.000 0.096 0.000 0.933 152 Q CA 0.200 55.959 55.803 -0.072 0.000 0.929 152 Q CB 0.041 28.744 28.738 -0.059 0.000 1.037 152 Q HN 0.777 nan 8.270 nan 0.000 0.511 153 F N 1.085 121.008 119.950 -0.045 0.000 2.406 153 F HA 0.240 4.769 4.527 0.004 0.000 0.327 153 F C 1.004 176.851 175.800 0.079 0.000 1.153 153 F CA -1.202 56.762 58.000 -0.060 0.000 1.218 153 F CB 0.563 39.420 39.000 -0.238 0.000 1.215 153 F HN -0.162 nan 8.300 nan 0.000 0.570 154 R N 2.222 122.886 120.500 0.273 0.000 2.640 154 R HA 0.062 4.404 4.340 0.004 0.000 0.270 154 R C -2.277 174.224 176.300 0.335 0.000 1.024 154 R CA -1.268 54.962 56.100 0.217 0.000 1.085 154 R CB -0.173 30.209 30.300 0.136 0.000 0.963 154 R HN 0.251 nan 8.270 nan 0.000 0.426 155 P HA 0.019 nan 4.420 nan 0.000 0.268 155 P C -2.491 174.871 177.300 0.103 0.000 1.205 155 P CA -1.054 62.155 63.100 0.182 0.000 0.771 155 P CB 0.264 32.026 31.700 0.105 0.000 0.858 156 P HA 0.142 nan 4.420 nan 0.000 0.275 156 P C -0.775 176.514 177.300 -0.019 0.000 1.227 156 P CA -0.056 62.966 63.100 -0.129 0.000 0.781 156 P CB 0.777 32.271 31.700 -0.343 0.000 0.906 157 V N 4.961 124.892 119.914 0.028 0.000 2.577 157 V HA 0.389 4.511 4.120 0.004 0.000 0.303 157 V C 0.294 176.408 176.094 0.034 0.000 1.042 157 V CA -0.625 61.690 62.300 0.025 0.000 0.872 157 V CB 1.972 33.815 31.823 0.032 0.000 0.998 157 V HN 0.456 nan 8.190 nan 0.000 0.423 158 R N 3.143 123.657 120.500 0.023 0.000 2.312 158 R HA 0.544 4.886 4.340 0.004 0.000 0.310 158 R C -0.331 175.983 176.300 0.023 0.000 1.064 158 R CA -0.478 55.641 56.100 0.031 0.000 0.983 158 R CB 1.783 32.102 30.300 0.031 0.000 1.139 158 R HN 0.704 nan 8.270 nan 0.000 0.536 159 V N -0.110 119.818 119.914 0.025 0.000 3.185 159 V HA 0.171 4.293 4.120 0.004 0.000 0.305 159 V C 0.350 176.456 176.094 0.019 0.000 1.090 159 V CA -0.872 61.439 62.300 0.019 0.000 1.107 159 V CB 0.743 32.576 31.823 0.017 0.000 1.061 159 V HN 0.563 nan 8.190 nan 0.000 0.480 160 N N 2.458 121.167 118.700 0.015 0.000 2.406 160 N HA 0.191 4.933 4.740 0.004 0.000 0.265 160 N C -0.500 175.020 175.510 0.017 0.000 1.203 160 N CA 0.379 53.438 53.050 0.015 0.000 0.945 160 N CB 0.686 39.179 38.487 0.011 0.000 1.165 160 N HN 0.957 nan 8.380 nan 0.000 0.485 161 D N 0.688 121.100 120.400 0.021 0.000 2.992 161 D HA 0.214 4.856 4.640 0.004 0.000 0.372 161 D C 1.312 177.627 176.300 0.025 0.000 1.374 161 D CA -0.537 53.476 54.000 0.022 0.000 0.769 161 D CB -0.166 40.649 40.800 0.026 0.000 1.215 161 D HN 0.502 nan 8.370 nan 0.000 0.473 162 G N -0.158 108.655 108.800 0.021 0.000 2.462 162 G HA2 -0.183 3.779 3.960 0.004 0.000 0.220 162 G HA3 -0.183 3.779 3.960 0.004 0.000 0.220 162 G C 1.379 176.292 174.900 0.022 0.000 1.121 162 G CA 0.680 45.794 45.100 0.022 0.000 0.758 162 G HN 0.429 nan 8.290 nan 0.000 0.559 163 G N -0.187 108.625 108.800 0.020 0.000 2.813 163 G HA2 0.415 4.377 3.960 0.004 0.000 0.209 163 G HA3 0.415 4.377 3.960 0.004 0.000 0.209 163 G C 1.062 175.976 174.900 0.022 0.000 1.150 163 G CA 0.557 45.669 45.100 0.019 0.000 0.785 163 G HN 1.242 nan 8.290 nan 0.000 0.535 217 V N 4.531 124.450 119.914 0.009 0.000 2.358 217 V HA -0.103 4.019 4.120 0.004 0.000 0.246 217 V C 2.650 178.743 176.094 -0.002 0.000 1.047 217 V CA 2.599 64.901 62.300 0.003 0.000 1.035 217 V CB -1.130 30.695 31.823 0.003 0.000 0.658 217 V HN 0.934 nan 8.190 nan 0.000 0.452 218 T N 0.723 115.277 114.554 0.000 0.000 2.684 218 T HA -0.221 4.131 4.350 0.004 0.000 0.267 218 T C 1.907 176.605 174.700 -0.002 0.000 1.036 218 T CA 2.073 64.172 62.100 -0.002 0.000 1.148 218 T CB -0.379 68.489 68.868 0.000 0.000 0.863 218 T HN 0.316 nan 8.240 nan 0.000 0.436 219 L N 1.290 122.514 121.223 0.001 0.000 2.027 219 L HA -0.023 4.319 4.340 0.004 0.000 0.206 219 L C 2.295 179.165 176.870 0.000 0.000 1.074 219 L CA 1.815 56.656 54.840 0.002 0.000 0.745 219 L CB -0.743 41.319 42.059 0.006 0.000 0.898 219 L HN 0.252 nan 8.230 nan 0.000 0.433 220 E N -0.474 119.727 120.200 0.001 0.000 2.085 220 E HA -0.251 4.101 4.350 0.004 0.000 0.194 220 E C 2.241 178.831 176.600 -0.017 0.000 0.994 220 E CA 1.809 58.207 56.400 -0.003 0.000 0.801 220 E CB -0.309 29.391 29.700 -0.001 0.000 0.743 220 E HN 0.515 nan 8.360 nan 0.000 0.453 221 L N 0.689 121.899 121.223 -0.022 0.000 2.156 221 L HA -0.117 4.225 4.340 0.004 0.000 0.208 221 L C 2.612 179.468 176.870 -0.023 0.000 1.095 221 L CA 1.069 55.889 54.840 -0.032 0.000 0.770 221 L CB -0.366 41.676 42.059 -0.030 0.000 0.914 221 L HN 0.201 nan 8.230 nan 0.000 0.439 222 S N -1.185 114.507 115.700 -0.013 0.000 2.402 222 S HA -0.140 4.332 4.470 0.004 0.000 0.229 222 S C 1.829 176.425 174.600 -0.007 0.000 1.021 222 S CA 0.623 58.817 58.200 -0.009 0.000 0.974 222 S CB -0.060 63.137 63.200 -0.005 0.000 0.800 222 S HN 0.409 nan 8.310 nan 0.000 0.484 223 Q N 0.616 120.412 119.800 -0.006 0.000 2.387 223 Q HA 0.386 4.729 4.340 0.004 0.000 0.212 223 Q C 0.918 176.916 176.000 -0.003 0.000 0.925 223 Q CA 0.205 56.007 55.803 -0.001 0.000 0.901 223 Q CB -0.339 28.402 28.738 0.005 0.000 1.020 223 Q HN 0.561 nan 8.270 nan 0.000 0.545 224 L N 2.745 123.963 121.223 -0.009 0.000 3.739 224 L HA -0.270 4.072 4.340 0.004 0.000 0.442 224 L C 1.408 178.282 176.870 0.006 0.000 1.241 224 L CA 0.288 55.119 54.840 -0.015 0.000 0.819 224 L CB -1.833 40.206 42.059 -0.033 0.000 1.679 224 L HN 0.231 nan 8.230 nan 0.000 0.889 225 S N -1.151 114.560 115.700 0.018 0.000 2.400 225 S HA -0.147 4.325 4.470 0.004 0.000 0.232 225 S C 1.515 176.147 174.600 0.053 0.000 1.025 225 S CA 1.377 59.596 58.200 0.033 0.000 0.993 225 S CB -0.022 63.197 63.200 0.031 0.000 0.808 225 S HN 0.544 nan 8.310 nan 0.000 0.478 226 M N 0.344 119.980 119.600 0.061 0.000 2.428 226 M HA 0.370 4.852 4.480 0.004 0.000 0.239 226 M C 1.610 177.960 176.300 0.084 0.000 1.121 226 M CA 0.092 55.451 55.300 0.098 0.000 1.019 226 M CB -0.552 32.116 32.600 0.113 0.000 1.485 226 M HN 0.376 nan 8.290 nan 0.000 0.484 227 L N 1.797 123.044 121.223 0.040 0.000 2.046 227 L HA -0.028 4.314 4.340 0.004 0.000 0.208 227 L C -0.865 176.011 176.870 0.011 0.000 1.077 227 L CA 2.278 57.124 54.840 0.010 0.000 0.747 227 L CB -1.634 40.413 42.059 -0.020 0.000 0.896 227 L HN 0.064 nan 8.230 nan 0.000 0.432 228 P HA -0.186 nan 4.420 nan 0.000 0.215 228 P C 1.198 178.512 177.300 0.023 0.000 1.153 228 P CA 1.661 64.778 63.100 0.029 0.000 0.853 228 P CB -0.069 31.665 31.700 0.056 0.000 0.788 229 H N -0.548 118.520 119.070 -0.003 0.000 2.326 229 H HA -0.018 4.540 4.556 0.003 0.000 0.301 229 H C 1.795 177.045 175.328 -0.130 0.000 1.081 229 H CA 1.454 57.504 56.048 0.004 0.000 1.334 229 H CB -0.911 28.919 29.762 0.112 0.000 1.385 229 H HN -0.058 nan 8.280 nan 0.000 0.504 230 L N -0.337 120.797 121.223 -0.149 0.000 2.141 230 L HA -0.067 4.276 4.340 0.004 0.000 0.209 230 L C 2.765 179.457 176.870 -0.298 0.000 1.094 230 L CA 0.808 55.469 54.840 -0.297 0.000 0.763 230 L CB -0.631 41.329 42.059 -0.165 0.000 0.908 230 L HN 0.424 nan 8.230 nan 0.000 0.437 231 A N 0.004 122.711 122.820 -0.188 0.000 1.902 231 A HA -0.217 4.105 4.320 0.004 0.000 0.217 231 A C 1.904 179.332 177.584 -0.260 0.000 1.181 231 A CA 1.898 53.852 52.037 -0.139 0.000 0.623 231 A CB -0.419 18.547 19.000 -0.056 0.000 0.818 231 A HN 0.312 nan 8.150 nan 0.000 0.443 232 D N -0.510 119.653 120.400 -0.394 0.000 2.117 232 D HA -0.107 4.535 4.640 0.004 0.000 0.198 232 D C 1.856 177.509 176.300 -1.079 0.000 0.982 232 D CA 1.173 54.797 54.000 -0.626 0.000 0.828 232 D CB -0.391 40.035 40.800 -0.623 0.000 0.967 232 D HN 0.342 nan 8.370 nan 0.000 0.464 233 L N 0.514 121.029 121.223 -1.180 0.000 2.042 233 L HA -0.140 4.202 4.340 0.004 0.000 0.210 233 L C 2.103 178.656 176.870 -0.530 0.000 1.076 233 L CA 1.443 55.612 54.840 -1.117 0.000 0.749 233 L CB -0.460 41.078 42.059 -0.869 0.000 0.893 233 L HN -0.112 nan 8.230 nan 0.000 0.432 234 V N -1.273 118.413 119.914 -0.380 0.000 2.453 234 V HA -0.208 3.915 4.120 0.004 0.000 0.247 234 V C 2.713 178.730 176.094 -0.129 0.000 1.048 234 V CA 1.644 63.831 62.300 -0.188 0.000 1.049 234 V CB -0.432 31.324 31.823 -0.112 0.000 0.672 234 V HN 0.605 nan 8.190 nan 0.000 0.457 235 S N -0.963 114.635 115.700 -0.170 0.000 2.356 235 S HA -0.259 4.213 4.470 0.004 0.000 0.223 235 S C 2.023 176.562 174.600 -0.103 0.000 1.032 235 S CA 1.981 60.106 58.200 -0.125 0.000 1.005 235 S CB -0.448 62.671 63.200 -0.135 0.000 0.867 235 S HN 0.691 nan 8.310 nan 0.000 0.449 236 Y N 1.970 122.086 120.300 -0.307 0.000 2.165 236 Y HA -0.135 4.418 4.550 0.004 0.000 0.286 236 Y C 2.474 178.311 175.900 -0.104 0.000 1.155 236 Y CA 2.079 60.058 58.100 -0.202 0.000 1.164 236 Y CB -0.702 37.584 38.460 -0.290 0.000 0.978 236 Y HN 0.276 nan 8.280 nan 0.000 0.513 237 S N 0.589 116.292 115.700 0.005 0.000 2.383 237 S HA -0.148 4.324 4.470 0.004 0.000 0.227 237 S C 1.978 176.528 174.600 -0.084 0.000 1.026 237 S CA 1.524 59.706 58.200 -0.030 0.000 0.981 237 S CB -0.445 62.779 63.200 0.038 0.000 0.818 237 S HN 0.513 nan 8.310 nan 0.000 0.472 238 I N 1.676 122.193 120.570 -0.087 0.000 2.286 238 I HA -0.236 3.936 4.170 0.004 0.000 0.248 238 I C 2.620 178.675 176.117 -0.103 0.000 1.115 238 I CA 1.150 62.394 61.300 -0.093 0.000 1.392 238 I CB -0.390 37.539 38.000 -0.118 0.000 1.065 238 I HN 0.353 nan 8.210 nan 0.000 0.418 239 Q N 0.509 120.229 119.800 -0.133 0.000 2.084 239 Q HA -0.185 4.157 4.340 0.004 0.000 0.202 239 Q C 2.184 178.101 176.000 -0.138 0.000 0.978 239 Q CA 1.067 56.791 55.803 -0.133 0.000 0.844 239 Q CB -0.030 28.616 28.738 -0.154 0.000 0.898 239 Q HN 0.348 nan 8.270 nan 0.000 0.426 240 K N 0.278 120.559 120.400 -0.198 0.000 2.057 240 K HA -0.065 4.257 4.320 0.004 0.000 0.206 240 K C 2.108 178.700 176.600 -0.014 0.000 1.050 240 K CA 0.742 56.946 56.287 -0.139 0.000 0.935 240 K CB -0.564 31.818 32.500 -0.197 0.000 0.715 240 K HN 0.075 nan 8.250 nan 0.000 0.439 241 V N 1.814 121.719 119.914 -0.014 0.000 2.407 241 V HA -0.201 3.921 4.120 0.004 0.000 0.248 241 V C 2.316 178.428 176.094 0.029 0.000 1.055 241 V CA 1.342 63.665 62.300 0.038 0.000 1.049 241 V CB -0.382 31.439 31.823 -0.003 0.000 0.662 241 V HN 0.185 nan 8.190 nan 0.000 0.455 242 I N 0.537 121.092 120.570 -0.025 0.000 2.226 242 I HA -0.159 4.013 4.170 0.004 0.000 0.245 242 I C 2.574 178.665 176.117 -0.042 0.000 1.100 242 I CA 1.688 62.962 61.300 -0.043 0.000 1.374 242 I CB -0.856 37.122 38.000 -0.036 0.000 1.057 242 I HN 0.404 nan 8.210 nan 0.000 0.413 243 G N 0.502 109.293 108.800 -0.014 0.000 2.422 243 G HA2 -0.307 3.656 3.960 0.004 0.000 0.218 243 G HA3 -0.307 3.656 3.960 0.004 0.000 0.218 243 G C 1.592 176.500 174.900 0.013 0.000 1.146 243 G CA 0.466 45.565 45.100 -0.002 0.000 0.769 243 G HN 0.332 nan 8.290 nan 0.000 0.547 244 F N 2.455 122.351 119.950 -0.092 0.000 2.102 244 F HA 0.092 4.621 4.527 0.004 0.000 0.298 244 F C 2.777 178.466 175.800 -0.184 0.000 1.105 244 F CA 1.349 59.295 58.000 -0.089 0.000 1.239 244 F CB -0.436 38.537 39.000 -0.045 0.000 0.991 244 F HN 0.220 nan 8.300 nan 0.000 0.474 245 A N 0.430 123.062 122.820 -0.313 0.000 1.908 245 A HA -0.246 4.076 4.320 0.004 0.000 0.218 245 A C 2.208 179.292 177.584 -0.833 0.000 1.181 245 A CA 2.000 53.578 52.037 -0.765 0.000 0.627 245 A CB -0.801 17.666 19.000 -0.889 0.000 0.818 245 A HN 0.502 nan 8.150 nan 0.000 0.445 246 K N -1.025 119.137 120.400 -0.397 0.000 2.280 246 K HA 0.017 4.339 4.320 0.004 0.000 0.202 246 K C 1.569 178.113 176.600 -0.094 0.000 1.047 246 K CA 1.287 57.523 56.287 -0.085 0.000 0.942 246 K CB -0.183 32.319 32.500 0.004 0.000 0.739 246 K HN 0.530 nan 8.250 nan 0.000 0.457 247 M N 0.494 119.956 119.600 -0.229 0.000 2.502 247 M HA 0.122 4.605 4.480 0.004 0.000 0.243 247 M C 0.143 176.286 176.300 -0.261 0.000 1.130 247 M CA 0.132 55.310 55.300 -0.202 0.000 1.055 247 M CB 0.356 32.841 32.600 -0.191 0.000 1.457 247 M HN -0.010 nan 8.290 nan 0.000 0.488 248 I N 2.689 123.039 120.570 -0.366 0.000 2.587 248 I HA 0.053 4.226 4.170 0.004 0.000 0.284 248 I C -2.023 174.041 176.117 -0.089 0.000 1.134 248 I CA -1.728 59.393 61.300 -0.299 0.000 1.410 248 I CB 0.102 37.903 38.000 -0.331 0.000 1.392 248 I HN -0.226 nan 8.210 nan 0.000 0.545 249 P HA -0.012 nan 4.420 nan 0.000 0.260 249 P C 0.819 178.130 177.300 0.019 0.000 1.185 249 P CA 0.860 63.950 63.100 -0.018 0.000 0.763 249 P CB 0.501 32.188 31.700 -0.022 0.000 0.776 250 G N 2.947 111.767 108.800 0.033 0.000 2.258 250 G HA2 -0.373 3.589 3.960 0.004 0.000 0.233 250 G HA3 -0.373 3.589 3.960 0.004 0.000 0.233 250 G C 0.914 175.848 174.900 0.058 0.000 1.006 250 G CA 0.113 45.233 45.100 0.034 0.000 0.620 250 G HN 0.469 nan 8.290 nan 0.000 0.511 251 F N 2.128 122.042 119.950 -0.060 0.000 2.120 251 F HA 0.024 4.553 4.527 0.004 0.000 0.300 251 F C 2.697 178.468 175.800 -0.047 0.000 1.095 251 F CA 2.425 60.390 58.000 -0.058 0.000 1.249 251 F CB -0.122 38.830 39.000 -0.080 0.000 0.995 251 F HN 0.191 nan 8.300 nan 0.000 0.480 252 R N 0.056 120.590 120.500 0.055 0.000 2.285 252 R HA -0.115 4.227 4.340 0.004 0.000 0.213 252 R C 1.364 177.612 176.300 -0.087 0.000 1.068 252 R CA 1.013 57.094 56.100 -0.031 0.000 1.004 252 R CB -0.460 29.856 30.300 0.027 0.000 0.873 252 R HN 0.366 nan 8.270 nan 0.000 0.467 253 D N 0.645 120.996 120.400 -0.082 0.000 2.317 253 D HA -0.011 4.631 4.640 0.004 0.000 0.211 253 D C 0.765 176.995 176.300 -0.116 0.000 0.966 253 D CA 0.654 54.608 54.000 -0.077 0.000 0.876 253 D CB 0.191 40.961 40.800 -0.050 0.000 0.927 253 D HN 0.150 nan 8.370 nan 0.000 0.519 254 L N 0.984 122.089 121.223 -0.197 0.000 2.453 254 L HA 0.141 4.483 4.340 0.004 0.000 0.261 254 L C 1.160 177.907 176.870 -0.205 0.000 1.179 254 L CA -0.538 54.166 54.840 -0.226 0.000 0.813 254 L CB 0.627 42.466 42.059 -0.367 0.000 1.110 254 L HN -0.067 nan 8.230 nan 0.000 0.466 255 T N -2.523 111.936 114.554 -0.160 0.000 2.898 255 T HA 0.027 4.380 4.350 0.004 0.000 0.301 255 T C 1.247 175.859 174.700 -0.146 0.000 1.049 255 T CA -0.203 61.824 62.100 -0.123 0.000 1.095 255 T CB 1.190 70.005 68.868 -0.089 0.000 0.976 255 T HN 0.766 nan 8.240 nan 0.000 0.539 256 S N 0.423 116.060 115.700 -0.106 0.000 2.400 256 S HA -0.234 4.238 4.470 0.004 0.000 0.232 256 S C 1.810 176.361 174.600 -0.082 0.000 1.025 256 S CA 1.371 59.516 58.200 -0.092 0.000 0.993 256 S CB -0.749 62.419 63.200 -0.054 0.000 0.808 256 S HN 0.888 nan 8.310 nan 0.000 0.478 257 E N 0.986 121.143 120.200 -0.072 0.000 2.051 257 E HA -0.213 4.139 4.350 0.004 0.000 0.192 257 E C 1.385 177.945 176.600 -0.067 0.000 0.991 257 E CA 1.585 57.950 56.400 -0.057 0.000 0.799 257 E CB -0.249 29.423 29.700 -0.048 0.000 0.748 257 E HN 0.511 nan 8.360 nan 0.000 0.449 258 D N 0.114 120.457 120.400 -0.095 0.000 2.183 258 D HA -0.111 4.531 4.640 0.004 0.000 0.203 258 D C 1.976 178.197 176.300 -0.133 0.000 0.969 258 D CA 0.716 54.654 54.000 -0.103 0.000 0.842 258 D CB -0.083 40.644 40.800 -0.122 0.000 0.957 258 D HN 0.301 nan 8.370 nan 0.000 0.484 259 Q N -0.130 119.542 119.800 -0.214 0.000 2.050 259 Q HA -0.116 4.226 4.340 0.004 0.000 0.202 259 Q C 2.055 178.077 176.000 0.037 0.000 0.980 259 Q CA 0.760 56.411 55.803 -0.253 0.000 0.840 259 Q CB 0.117 28.663 28.738 -0.319 0.000 0.898 259 Q HN 0.288 nan 8.270 nan 0.000 0.424 260 I N 0.024 120.593 120.570 -0.001 0.000 2.315 260 I HA -0.180 3.993 4.170 0.004 0.000 0.248 260 I C 2.308 178.429 176.117 0.007 0.000 1.117 260 I CA 0.923 62.231 61.300 0.015 0.000 1.404 260 I CB -1.094 36.898 38.000 -0.013 0.000 1.071 260 I HN 0.051 nan 8.210 nan 0.000 0.419 261 V N 1.194 121.104 119.914 -0.005 0.000 2.295 261 V HA -0.250 3.872 4.120 0.004 0.000 0.246 261 V C 2.622 178.725 176.094 0.017 0.000 1.049 261 V CA 1.519 63.816 62.300 -0.005 0.000 1.024 261 V CB -0.491 31.323 31.823 -0.014 0.000 0.648 261 V HN 0.311 nan 8.190 nan 0.000 0.447 262 L N -0.941 120.313 121.223 0.051 0.000 2.046 262 L HA -0.175 4.167 4.340 0.004 0.000 0.208 262 L C 2.415 179.339 176.870 0.090 0.000 1.077 262 L CA 1.433 56.329 54.840 0.094 0.000 0.747 262 L CB -0.579 41.593 42.059 0.189 0.000 0.896 262 L HN 0.293 nan 8.230 nan 0.000 0.432 263 L N -0.249 121.040 121.223 0.111 0.000 1.994 263 L HA -0.235 4.107 4.340 0.004 0.000 0.208 263 L C 2.709 179.563 176.870 -0.027 0.000 1.071 263 L CA 1.532 56.401 54.840 0.049 0.000 0.745 263 L CB -0.493 41.603 42.059 0.062 0.000 0.892 263 L HN 0.198 nan 8.230 nan 0.000 0.431 264 K N -0.147 120.224 120.400 -0.048 0.000 2.097 264 K HA -0.151 4.171 4.320 0.004 0.000 0.206 264 K C 2.279 178.828 176.600 -0.086 0.000 1.049 264 K CA 1.781 58.001 56.287 -0.112 0.000 0.933 264 K CB -0.159 32.277 32.500 -0.106 0.000 0.717 264 K HN 0.408 nan 8.250 nan 0.000 0.442 265 S N 0.152 115.833 115.700 -0.032 0.000 2.436 265 S HA -0.070 4.402 4.470 0.004 0.000 0.228 265 S C 1.956 176.557 174.600 0.001 0.000 1.014 265 S CA 1.097 59.293 58.200 -0.007 0.000 0.950 265 S CB 0.028 63.229 63.200 0.003 0.000 0.784 265 S HN 0.266 nan 8.310 nan 0.000 0.504 266 S N 1.190 116.888 115.700 -0.004 0.000 2.502 266 S HA 0.503 4.975 4.470 0.004 0.000 0.215 266 S C 1.980 176.570 174.600 -0.017 0.000 1.009 266 S CA 0.297 58.494 58.200 -0.005 0.000 0.908 266 S CB -0.354 62.851 63.200 0.007 0.000 0.801 266 S HN 0.639 nan 8.310 nan 0.000 0.505 267 A N 2.709 125.510 122.820 -0.032 0.000 1.894 267 A HA -0.187 4.135 4.320 0.004 0.000 0.220 267 A C 2.104 179.683 177.584 -0.008 0.000 1.237 267 A CA 2.136 54.147 52.037 -0.044 0.000 0.660 267 A CB -1.196 17.727 19.000 -0.129 0.000 0.835 267 A HN 0.599 nan 8.150 nan 0.000 0.461 268 I N -0.046 120.553 120.570 0.047 0.000 2.361 268 I HA -0.188 3.984 4.170 0.004 0.000 0.251 268 I C 2.167 178.215 176.117 -0.114 0.000 1.133 268 I CA 1.946 63.221 61.300 -0.041 0.000 1.413 268 I CB -0.420 37.487 38.000 -0.156 0.000 1.073 268 I HN 0.505 nan 8.210 nan 0.000 0.424 269 E N -0.551 119.599 120.200 -0.084 0.000 2.072 269 E HA -0.157 4.195 4.350 0.004 0.000 0.191 269 E C 2.249 178.809 176.600 -0.067 0.000 0.985 269 E CA 1.535 57.871 56.400 -0.105 0.000 0.801 269 E CB -0.126 29.524 29.700 -0.083 0.000 0.750 269 E HN 0.366 nan 8.360 nan 0.000 0.452 270 V N 1.417 121.306 119.914 -0.043 0.000 2.515 270 V HA -0.224 3.898 4.120 0.004 0.000 0.250 270 V C 2.192 178.282 176.094 -0.008 0.000 1.058 270 V CA 1.271 63.550 62.300 -0.035 0.000 1.064 270 V CB -0.351 31.451 31.823 -0.035 0.000 0.675 270 V HN 0.264 nan 8.190 nan 0.000 0.461 271 I N -0.578 119.984 120.570 -0.013 0.000 2.179 271 I HA -0.303 3.870 4.170 0.004 0.000 0.242 271 I C 2.514 178.653 176.117 0.037 0.000 1.088 271 I CA 1.849 63.154 61.300 0.008 0.000 1.357 271 I CB -0.226 37.745 38.000 -0.048 0.000 1.051 271 I HN 0.276 nan 8.210 nan 0.000 0.409 272 M N -0.133 119.462 119.600 -0.008 0.000 2.117 272 M HA -0.220 4.263 4.480 0.004 0.000 0.262 272 M C 2.333 178.772 176.300 0.232 0.000 1.065 272 M CA 1.805 57.141 55.300 0.059 0.000 1.114 272 M CB -0.355 32.188 32.600 -0.096 0.000 1.361 272 M HN 0.242 nan 8.290 nan 0.000 0.408 273 L N 0.118 121.448 121.223 0.178 0.000 2.005 273 L HA -0.207 4.135 4.340 0.004 0.000 0.207 273 L C 2.828 179.843 176.870 0.241 0.000 1.072 273 L CA 1.475 56.447 54.840 0.221 0.000 0.744 273 L CB -0.696 41.398 42.059 0.058 0.000 0.895 273 L HN 0.374 nan 8.230 nan 0.000 0.433 274 R N 0.113 120.721 120.500 0.180 0.000 2.148 274 R HA -0.115 4.227 4.340 0.004 0.000 0.227 274 R C 2.181 178.742 176.300 0.435 0.000 1.103 274 R CA 1.515 57.789 56.100 0.289 0.000 0.983 274 R CB -0.750 29.718 30.300 0.281 0.000 0.874 274 R HN 0.391 nan 8.270 nan 0.000 0.451 275 S N 0.646 116.597 115.700 0.418 0.000 2.474 275 S HA -0.158 4.314 4.470 0.004 0.000 0.235 275 S C 1.710 176.691 174.600 0.636 0.000 0.997 275 S CA 0.977 59.497 58.200 0.534 0.000 0.949 275 S CB -0.624 62.810 63.200 0.390 0.000 0.766 275 S HN 0.521 nan 8.310 nan 0.000 0.517 276 N N 1.478 120.450 118.700 0.453 0.000 2.364 276 N HA -0.180 4.563 4.740 0.004 0.000 0.183 276 N C 1.761 177.427 175.510 0.259 0.000 1.022 276 N CA 1.242 54.481 53.050 0.315 0.000 0.883 276 N CB -0.186 38.411 38.487 0.183 0.000 0.965 276 N HN 0.768 nan 8.380 nan 0.000 0.438 277 E N 0.084 120.425 120.200 0.235 0.000 2.208 277 E HA -0.092 4.260 4.350 0.004 0.000 0.193 277 E C 1.702 178.507 176.600 0.342 0.000 0.988 277 E CA 1.177 57.669 56.400 0.153 0.000 0.828 277 E CB 0.112 29.780 29.700 -0.053 0.000 0.763 277 E HN 0.413 nan 8.360 nan 0.000 0.478 278 S N -0.574 115.426 115.700 0.499 0.000 2.503 278 S HA 0.027 4.499 4.470 0.004 0.000 0.217 278 S C 0.554 175.341 174.600 0.312 0.000 0.999 278 S CA -0.607 57.849 58.200 0.426 0.000 0.914 278 S CB -0.231 63.184 63.200 0.358 0.000 0.782 278 S HN 0.223 nan 8.310 nan 0.000 0.520 279 F N 3.133 123.170 119.950 0.145 0.000 2.518 279 F HA 0.477 5.006 4.527 0.004 0.000 0.359 279 F C 0.372 176.098 175.800 -0.124 0.000 1.118 279 F CA 0.572 58.446 58.000 -0.210 0.000 1.287 279 F CB 0.967 39.725 39.000 -0.404 0.000 1.132 279 F HN 0.080 nan 8.300 nan 0.000 0.587 280 T N 6.599 120.609 114.554 -0.908 0.000 2.916 280 T HA 0.316 4.668 4.350 0.004 0.000 0.298 280 T C 0.458 174.723 174.700 -0.726 0.000 1.031 280 T CA -0.754 61.020 62.100 -0.544 0.000 0.993 280 T CB 1.188 69.876 68.868 -0.299 0.000 1.045 280 T HN 0.748 nan 8.240 nan 0.000 0.454 281 M N 2.456 121.852 119.600 -0.339 0.000 2.618 281 M HA 0.099 4.581 4.480 0.004 0.000 0.240 281 M C 0.959 177.155 176.300 -0.173 0.000 1.123 281 M CA 0.229 55.400 55.300 -0.216 0.000 1.060 281 M CB 0.051 32.622 32.600 -0.049 0.000 1.535 281 M HN 0.605 nan 8.290 nan 0.000 0.507 282 D N 1.801 122.091 120.400 -0.184 0.000 2.104 282 D HA -0.153 4.489 4.640 0.004 0.000 0.194 282 D C 0.964 177.188 176.300 -0.127 0.000 0.994 282 D CA 1.526 55.451 54.000 -0.126 0.000 0.830 282 D CB -0.073 40.660 40.800 -0.113 0.000 0.959 282 D HN 0.527 nan 8.370 nan 0.000 0.452 283 D N -1.567 118.725 120.400 -0.181 0.000 2.594 283 D HA 0.001 4.643 4.640 0.004 0.000 0.256 283 D C 0.108 176.295 176.300 -0.188 0.000 1.393 283 D CA -0.206 53.708 54.000 -0.144 0.000 0.797 283 D CB 0.024 40.760 40.800 -0.107 0.000 1.110 283 D HN -0.183 nan 8.370 nan 0.000 0.495 284 M N 0.677 120.080 119.600 -0.328 0.000 2.298 284 M HA -0.165 4.317 4.480 0.004 0.000 0.196 284 M C -0.512 175.523 176.300 -0.441 0.000 0.531 284 M CA 0.688 55.746 55.300 -0.402 0.000 0.459 284 M CB -3.012 29.552 32.600 -0.060 0.000 1.279 284 M HN 0.495 nan 8.290 nan 0.000 0.915 285 S N -1.841 113.443 115.700 -0.693 0.000 2.651 285 S HA 0.805 5.277 4.470 0.004 0.000 0.279 285 S C -0.936 173.437 174.600 -0.379 0.000 1.148 285 S CA -0.919 57.092 58.200 -0.316 0.000 0.837 285 S CB 2.323 65.476 63.200 -0.078 0.000 1.138 285 S HN 0.473 nan 8.310 nan 0.000 0.478 286 W N 1.906 123.283 121.300 0.129 0.000 2.283 286 W HA 0.366 5.028 4.660 0.004 0.000 0.317 286 W C -0.607 175.952 176.519 0.067 0.000 1.042 286 W CA -0.469 57.004 57.345 0.213 0.000 1.348 286 W CB 1.292 31.004 29.460 0.419 0.000 1.216 286 W HN 0.569 nan 8.180 nan 0.000 0.404 287 T N 3.026 117.650 114.554 0.118 0.000 2.762 287 T HA 0.167 4.519 4.350 0.004 0.000 0.303 287 T C 0.308 174.952 174.700 -0.093 0.000 0.977 287 T CA -0.125 61.968 62.100 -0.012 0.000 0.961 287 T CB 0.551 69.395 68.868 -0.041 0.000 0.944 287 T HN 0.358 nan 8.240 nan 0.000 0.481 288 C N 3.848 123.030 119.300 -0.196 0.000 2.548 288 C HA 0.730 5.193 4.460 0.004 0.000 0.297 288 C C 1.530 176.434 174.990 -0.143 0.000 1.422 288 C CA -0.447 58.258 59.018 -0.523 0.000 1.785 288 C CB -1.732 25.573 27.740 -0.725 0.000 2.593 288 C HN 1.236 nan 8.230 nan 0.000 0.545 289 G N 2.257 111.054 108.800 -0.004 0.000 2.236 289 G HA2 -0.038 3.925 3.960 0.004 0.000 0.231 289 G HA3 -0.038 3.925 3.960 0.004 0.000 0.231 289 G C -0.527 174.373 174.900 0.000 0.000 1.334 289 G CA -0.296 44.840 45.100 0.060 0.000 1.137 289 G HN 0.490 nan 8.290 nan 0.000 0.482 290 N N 0.423 119.110 118.700 -0.021 0.000 2.204 290 N HA 0.220 4.962 4.740 0.004 0.000 0.232 290 N C 1.381 176.795 175.510 -0.160 0.000 1.340 290 N CA 0.798 53.789 53.050 -0.097 0.000 0.883 290 N CB 0.258 38.668 38.487 -0.129 0.000 1.109 290 N HN 0.581 nan 8.380 nan 0.000 0.470 291 Q N -0.533 119.170 119.800 -0.161 0.000 2.152 291 Q HA -0.178 4.164 4.340 0.004 0.000 0.206 291 Q C 1.019 176.874 176.000 -0.242 0.000 0.985 291 Q CA 1.645 57.349 55.803 -0.165 0.000 0.863 291 Q CB -0.706 27.956 28.738 -0.126 0.000 0.904 291 Q HN 0.667 nan 8.270 nan 0.000 0.422 292 D N -0.248 119.930 120.400 -0.371 0.000 2.158 292 D HA -0.160 4.482 4.640 0.004 0.000 0.197 292 D C 0.677 176.677 176.300 -0.501 0.000 0.995 292 D CA 1.166 54.853 54.000 -0.521 0.000 0.846 292 D CB -0.218 40.077 40.800 -0.841 0.000 0.941 292 D HN 0.484 nan 8.370 nan 0.000 0.456 293 Y N -0.236 119.955 120.300 -0.182 0.000 2.801 293 Y HA 0.238 4.790 4.550 0.003 0.000 0.318 293 Y C 0.579 176.039 175.900 -0.733 0.000 1.073 293 Y CA -0.720 57.178 58.100 -0.336 0.000 1.360 293 Y CB 0.305 38.770 38.460 0.009 0.000 1.220 293 Y HN -0.299 nan 8.280 nan 0.000 0.536 294 K N 1.288 121.376 120.400 -0.519 0.000 2.307 294 K HA 0.346 4.668 4.320 0.004 0.000 0.263 294 K C -1.712 174.674 176.600 -0.357 0.000 0.973 294 K CA -0.523 55.544 56.287 -0.367 0.000 0.846 294 K CB 0.690 33.096 32.500 -0.158 0.000 1.100 294 K HN 0.181 nan 8.250 nan 0.000 0.438 295 Y N 3.331 123.795 120.300 0.273 0.000 2.331 295 Y HA 0.425 4.977 4.550 0.003 0.000 0.338 295 Y C 0.339 176.471 175.900 0.388 0.000 0.992 295 Y CA -0.984 57.300 58.100 0.308 0.000 1.121 295 Y CB 1.453 40.096 38.460 0.306 0.000 1.184 295 Y HN 0.365 nan 8.280 nan 0.000 0.469 296 R N 0.895 121.643 120.500 0.413 0.000 2.923 296 R HA 0.457 4.799 4.340 0.004 0.000 0.252 296 R C 0.705 177.214 176.300 0.348 0.000 1.130 296 R CA -0.964 55.339 56.100 0.338 0.000 1.043 296 R CB 1.123 31.534 30.300 0.186 0.000 1.205 296 R HN 0.495 nan 8.270 nan 0.000 0.495 297 V N 0.796 120.886 119.914 0.292 0.000 2.324 297 V HA -0.303 3.819 4.120 0.004 0.000 0.250 297 V C 2.341 178.549 176.094 0.189 0.000 1.060 297 V CA 2.620 65.071 62.300 0.251 0.000 1.042 297 V CB -0.722 31.212 31.823 0.186 0.000 0.650 297 V HN 0.981 nan 8.190 nan 0.000 0.450 298 S N -0.471 115.324 115.700 0.158 0.000 2.399 298 S HA -0.231 4.241 4.470 0.004 0.000 0.231 298 S C 1.616 176.295 174.600 0.132 0.000 1.022 298 S CA 1.529 59.803 58.200 0.123 0.000 0.983 298 S CB -0.475 62.784 63.200 0.097 0.000 0.803 298 S HN 0.636 nan 8.310 nan 0.000 0.480 299 D N 1.355 121.859 120.400 0.173 0.000 2.183 299 D HA 0.019 4.661 4.640 0.004 0.000 0.203 299 D C 2.027 178.418 176.300 0.152 0.000 0.969 299 D CA 0.908 55.016 54.000 0.181 0.000 0.842 299 D CB -0.140 40.827 40.800 0.278 0.000 0.957 299 D HN 0.391 nan 8.370 nan 0.000 0.484 300 V N 1.399 121.407 119.914 0.157 0.000 2.591 300 V HA -0.157 3.966 4.120 0.004 0.000 0.249 300 V C 2.693 178.870 176.094 0.137 0.000 1.053 300 V CA 1.900 64.279 62.300 0.132 0.000 1.068 300 V CB -0.822 31.076 31.823 0.124 0.000 0.689 300 V HN 0.309 nan 8.190 nan 0.000 0.462 301 T N -1.878 112.748 114.554 0.121 0.000 2.951 301 T HA -0.136 4.216 4.350 0.004 0.000 0.268 301 T C 1.675 176.410 174.700 0.059 0.000 1.073 301 T CA 0.902 63.058 62.100 0.092 0.000 1.134 301 T CB -0.307 68.609 68.868 0.080 0.000 0.884 301 T HN 0.413 nan 8.240 nan 0.000 0.479 302 K N 1.170 121.609 120.400 0.066 0.000 2.504 302 K HA 0.316 4.638 4.320 0.004 0.000 0.195 302 K C 1.841 178.459 176.600 0.029 0.000 1.036 302 K CA 0.570 56.885 56.287 0.047 0.000 0.984 302 K CB -0.019 32.519 32.500 0.063 0.000 0.788 302 K HN 0.474 nan 8.250 nan 0.000 0.488 303 A N 0.058 122.896 122.820 0.029 0.000 2.387 303 A HA 0.328 4.651 4.320 0.004 0.000 0.234 303 A C 1.162 178.676 177.584 -0.115 0.000 1.253 303 A CA 0.443 52.475 52.037 -0.009 0.000 0.894 303 A CB 0.112 19.135 19.000 0.038 0.000 0.963 303 A HN 0.318 nan 8.150 nan 0.000 0.508 304 G N -1.078 107.656 108.800 -0.110 0.000 2.176 304 G HA2 -0.186 3.777 3.960 0.004 0.000 0.232 304 G HA3 -0.186 3.777 3.960 0.004 0.000 0.232 304 G C 0.100 174.833 174.900 -0.279 0.000 0.986 304 G CA 0.188 45.167 45.100 -0.203 0.000 0.643 304 G HN 0.606 nan 8.290 nan 0.000 0.522 305 H N 0.702 119.753 119.070 -0.032 0.000 2.508 305 H HA 0.724 5.283 4.556 0.004 0.000 0.344 305 H C 0.717 176.041 175.328 -0.006 0.000 1.192 305 H CA 0.501 56.531 56.048 -0.030 0.000 1.290 305 H CB 1.716 31.467 29.762 -0.018 0.000 1.571 305 H HN 0.501 nan 8.280 nan 0.000 0.555 306 S N 0.284 116.074 115.700 0.150 0.000 2.689 306 S HA 0.213 4.685 4.470 0.004 0.000 0.306 306 S C 0.930 175.580 174.600 0.083 0.000 1.104 306 S CA -0.802 57.450 58.200 0.087 0.000 0.973 306 S CB 1.205 64.438 63.200 0.055 0.000 1.121 306 S HN 0.294 nan 8.310 nan 0.000 0.523 307 L N 1.156 122.419 121.223 0.067 0.000 2.261 307 L HA -0.003 4.340 4.340 0.004 0.000 0.216 307 L C 2.410 179.311 176.870 0.052 0.000 1.114 307 L CA 1.597 56.475 54.840 0.064 0.000 0.777 307 L CB -1.300 40.793 42.059 0.057 0.000 0.910 307 L HN 0.808 nan 8.230 nan 0.000 0.440 308 E N -0.990 119.236 120.200 0.043 0.000 2.267 308 E HA -0.236 4.116 4.350 0.004 0.000 0.197 308 E C 1.941 178.556 176.600 0.025 0.000 0.998 308 E CA 1.066 57.485 56.400 0.032 0.000 0.830 308 E CB -0.081 29.635 29.700 0.027 0.000 0.751 308 E HN 0.363 nan 8.360 nan 0.000 0.491 309 L N -0.256 120.982 121.223 0.026 0.000 2.433 309 L HA 0.130 4.472 4.340 0.004 0.000 0.200 309 L C 1.838 178.717 176.870 0.015 0.000 1.059 309 L CA 0.863 55.701 54.840 -0.003 0.000 0.835 309 L CB 0.043 42.071 42.059 -0.051 0.000 1.076 309 L HN -0.010 nan 8.230 nan 0.000 0.481 310 I N 0.052 120.650 120.570 0.047 0.000 2.163 310 I HA -0.275 3.898 4.170 0.004 0.000 0.243 310 I C 2.287 178.476 176.117 0.121 0.000 1.085 310 I CA 1.689 63.050 61.300 0.101 0.000 1.347 310 I CB -0.503 37.574 38.000 0.128 0.000 1.044 310 I HN 0.353 nan 8.210 nan 0.000 0.408 311 E N 0.651 120.906 120.200 0.091 0.000 2.077 311 E HA -0.187 4.165 4.350 0.004 0.000 0.193 311 E C -0.451 176.194 176.600 0.075 0.000 0.989 311 E CA 1.281 57.732 56.400 0.084 0.000 0.800 311 E CB -0.985 28.754 29.700 0.065 0.000 0.746 311 E HN 0.453 nan 8.360 nan 0.000 0.452 312 P HA -0.135 nan 4.420 nan 0.000 0.219 312 P C 1.483 178.836 177.300 0.089 0.000 1.150 312 P CA 0.833 63.969 63.100 0.060 0.000 0.814 312 P CB 0.058 31.777 31.700 0.033 0.000 0.787 313 L N -0.808 120.469 121.223 0.090 0.000 2.046 313 L HA -0.142 4.201 4.340 0.004 0.000 0.208 313 L C 1.980 178.945 176.870 0.158 0.000 1.077 313 L CA 1.597 56.519 54.840 0.136 0.000 0.747 313 L CB -0.523 41.628 42.059 0.154 0.000 0.896 313 L HN -0.079 nan 8.230 nan 0.000 0.432 314 I N 0.187 120.822 120.570 0.109 0.000 2.252 314 I HA -0.317 3.855 4.170 0.004 0.000 0.245 314 I C 2.495 178.569 176.117 -0.071 0.000 1.102 314 I CA 1.329 62.611 61.300 -0.029 0.000 1.385 314 I CB -1.052 36.993 38.000 0.074 0.000 1.064 314 I HN 0.350 nan 8.210 nan 0.000 0.414 315 K N 0.684 121.097 120.400 0.022 0.000 2.063 315 K HA -0.251 4.071 4.320 0.004 0.000 0.208 315 K C 2.343 178.941 176.600 -0.002 0.000 1.048 315 K CA 1.559 57.856 56.287 0.016 0.000 0.928 315 K CB -0.342 32.187 32.500 0.047 0.000 0.713 315 K HN 0.119 nan 8.250 nan 0.000 0.442 316 F N 1.964 121.860 119.950 -0.090 0.000 2.102 316 F HA -0.239 4.290 4.527 0.004 0.000 0.298 316 F C 2.296 178.002 175.800 -0.157 0.000 1.105 316 F CA 1.496 59.441 58.000 -0.092 0.000 1.239 316 F CB -0.180 38.782 39.000 -0.062 0.000 0.991 316 F HN 0.105 nan 8.300 nan 0.000 0.474 317 Q N 0.320 119.954 119.800 -0.277 0.000 2.061 317 Q HA -0.152 4.190 4.340 0.004 0.000 0.204 317 Q C 2.567 178.256 176.000 -0.520 0.000 0.984 317 Q CA 1.871 57.298 55.803 -0.626 0.000 0.846 317 Q CB -1.125 26.728 28.738 -1.474 0.000 0.902 317 Q HN 0.422 nan 8.270 nan 0.000 0.421 318 V N 0.398 120.107 119.914 -0.342 0.000 2.358 318 V HA -0.171 3.951 4.120 0.004 0.000 0.246 318 V C 2.333 178.346 176.094 -0.135 0.000 1.047 318 V CA 1.868 64.106 62.300 -0.105 0.000 1.035 318 V CB -1.210 30.606 31.823 -0.012 0.000 0.658 318 V HN 0.444 nan 8.190 nan 0.000 0.452 319 G N -0.232 108.450 108.800 -0.196 0.000 2.422 319 G HA2 -0.245 3.717 3.960 0.004 0.000 0.218 319 G HA3 -0.245 3.717 3.960 0.004 0.000 0.218 319 G C 1.566 176.320 174.900 -0.243 0.000 1.146 319 G CA 1.101 46.087 45.100 -0.191 0.000 0.769 319 G HN 0.426 nan 8.290 nan 0.000 0.547 320 L N 0.376 121.361 121.223 -0.397 0.000 2.056 320 L HA 0.138 4.481 4.340 0.004 0.000 0.207 320 L C 2.609 179.383 176.870 -0.162 0.000 1.078 320 L CA 1.592 56.224 54.840 -0.347 0.000 0.749 320 L CB -0.365 41.380 42.059 -0.523 0.000 0.901 320 L HN -0.041 nan 8.230 nan 0.000 0.433 321 K N 0.147 120.473 120.400 -0.124 0.000 2.063 321 K HA -0.188 4.134 4.320 0.004 0.000 0.208 321 K C 2.041 178.631 176.600 -0.018 0.000 1.048 321 K CA 1.439 57.708 56.287 -0.029 0.000 0.928 321 K CB -0.279 32.243 32.500 0.037 0.000 0.713 321 K HN 0.401 nan 8.250 nan 0.000 0.442 322 K N 0.748 121.128 120.400 -0.035 0.000 2.360 322 K HA -0.018 4.304 4.320 0.004 0.000 0.201 322 K C 1.966 178.561 176.600 -0.007 0.000 1.046 322 K CA 0.462 56.739 56.287 -0.017 0.000 0.945 322 K CB -0.032 32.452 32.500 -0.026 0.000 0.750 322 K HN 0.112 nan 8.250 nan 0.000 0.464 323 L N 0.260 121.469 121.223 -0.022 0.000 2.395 323 L HA -0.051 4.292 4.340 0.004 0.000 0.218 323 L C -0.233 176.673 176.870 0.061 0.000 1.130 323 L CA 0.354 55.191 54.840 -0.005 0.000 0.826 323 L CB -0.670 41.368 42.059 -0.035 0.000 0.941 323 L HN 0.329 nan 8.230 nan 0.000 0.451 324 N N 0.566 119.305 118.700 0.065 0.000 2.714 324 N HA -0.181 4.561 4.740 0.004 0.000 0.253 324 N C -0.471 175.161 175.510 0.202 0.000 1.024 324 N CA -0.085 53.033 53.050 0.114 0.000 0.726 324 N CB -1.258 37.307 38.487 0.130 0.000 0.908 324 N HN 0.243 nan 8.380 nan 0.000 0.542 325 L N 0.708 122.023 121.223 0.153 0.000 2.461 325 L HA 0.112 4.454 4.340 0.004 0.000 0.272 325 L C 1.324 178.356 176.870 0.270 0.000 1.197 325 L CA 0.011 54.970 54.840 0.198 0.000 0.836 325 L CB 0.280 42.415 42.059 0.126 0.000 1.105 325 L HN 0.347 nan 8.230 nan 0.000 0.477 326 H N 1.040 120.204 119.070 0.156 0.000 2.607 326 H HA -0.019 4.539 4.556 0.004 0.000 0.367 326 H C 0.580 175.930 175.328 0.038 0.000 1.181 326 H CA -0.479 55.625 56.048 0.094 0.000 1.402 326 H CB 1.428 31.293 29.762 0.172 0.000 1.474 326 H HN 0.659 nan 8.280 nan 0.000 0.596 327 E N 1.593 121.874 120.200 0.135 0.000 2.160 327 E HA -0.222 4.130 4.350 0.004 0.000 0.195 327 E C 1.146 177.760 176.600 0.023 0.000 0.991 327 E CA 1.276 57.718 56.400 0.071 0.000 0.810 327 E CB 0.210 29.962 29.700 0.086 0.000 0.742 327 E HN 0.592 nan 8.360 nan 0.000 0.466 328 E N 0.651 120.827 120.200 -0.041 0.000 2.085 328 E HA -0.203 4.150 4.350 0.004 0.000 0.194 328 E C 1.838 178.278 176.600 -0.267 0.000 0.994 328 E CA 1.611 57.862 56.400 -0.248 0.000 0.801 328 E CB -0.021 29.289 29.700 -0.650 0.000 0.743 328 E HN 0.374 nan 8.360 nan 0.000 0.453 329 E N -0.921 119.170 120.200 -0.182 0.000 2.152 329 E HA -0.168 4.184 4.350 0.004 0.000 0.192 329 E C 1.874 178.466 176.600 -0.013 0.000 0.983 329 E CA 0.911 57.263 56.400 -0.080 0.000 0.818 329 E CB -0.096 29.618 29.700 0.024 0.000 0.758 329 E HN 0.327 nan 8.360 nan 0.000 0.467 330 H N 0.695 119.709 119.070 -0.093 0.000 2.293 330 H HA -0.122 4.436 4.556 0.004 0.000 0.300 330 H C 2.089 177.309 175.328 -0.181 0.000 1.082 330 H CA 2.134 58.103 56.048 -0.132 0.000 1.308 330 H CB -0.188 29.475 29.762 -0.166 0.000 1.375 330 H HN 0.101 nan 8.280 nan 0.000 0.495 331 V N -1.076 118.717 119.914 -0.202 0.000 2.515 331 V HA -0.135 3.987 4.120 0.004 0.000 0.250 331 V C 2.451 178.523 176.094 -0.038 0.000 1.058 331 V CA 1.738 63.916 62.300 -0.202 0.000 1.064 331 V CB -0.938 30.847 31.823 -0.062 0.000 0.675 331 V HN 0.366 nan 8.190 nan 0.000 0.461 332 L N -0.775 120.416 121.223 -0.053 0.000 2.093 332 L HA -0.056 4.286 4.340 0.004 0.000 0.208 332 L C 2.539 179.404 176.870 -0.009 0.000 1.085 332 L CA 1.526 56.358 54.840 -0.013 0.000 0.755 332 L CB -0.445 41.598 42.059 -0.027 0.000 0.904 332 L HN 0.379 nan 8.230 nan 0.000 0.435 333 L N -0.529 120.659 121.223 -0.057 0.000 2.056 333 L HA -0.203 4.139 4.340 0.004 0.000 0.207 333 L C 2.414 179.245 176.870 -0.066 0.000 1.078 333 L CA 1.766 56.572 54.840 -0.056 0.000 0.749 333 L CB -0.307 41.706 42.059 -0.076 0.000 0.901 333 L HN 0.176 nan 8.230 nan 0.000 0.433 334 M N -1.321 118.196 119.600 -0.139 0.000 2.132 334 M HA -0.165 4.317 4.480 0.004 0.000 0.263 334 M C 2.277 178.628 176.300 0.085 0.000 1.065 334 M CA 1.664 56.903 55.300 -0.102 0.000 1.122 334 M CB -0.571 31.837 32.600 -0.321 0.000 1.365 334 M HN 0.421 nan 8.290 nan 0.000 0.411 335 A N 0.708 123.626 122.820 0.164 0.000 1.902 335 A HA -0.127 4.195 4.320 0.004 0.000 0.217 335 A C 2.046 179.664 177.584 0.057 0.000 1.181 335 A CA 1.423 53.534 52.037 0.124 0.000 0.623 335 A CB -0.866 18.166 19.000 0.055 0.000 0.818 335 A HN 0.449 nan 8.150 nan 0.000 0.443 336 I N -0.795 119.803 120.570 0.046 0.000 2.286 336 I HA -0.285 3.887 4.170 0.004 0.000 0.248 336 I C 2.688 178.827 176.117 0.036 0.000 1.115 336 I CA 1.151 62.477 61.300 0.043 0.000 1.392 336 I CB -0.394 37.633 38.000 0.045 0.000 1.065 336 I HN 0.587 nan 8.210 nan 0.000 0.418 337 C N 1.309 120.624 119.300 0.024 0.000 2.429 337 C HA -0.147 4.315 4.460 0.004 0.000 0.277 337 C C 2.718 177.725 174.990 0.028 0.000 1.262 337 C CA 0.839 59.866 59.018 0.015 0.000 1.733 337 C CB -0.832 26.907 27.740 -0.002 0.000 2.010 337 C HN 0.412 nan 8.230 nan 0.000 0.483 338 I N 0.966 121.559 120.570 0.040 0.000 2.202 338 I HA -0.079 4.093 4.170 0.004 0.000 0.242 338 I C 1.081 177.256 176.117 0.097 0.000 1.091 338 I CA 1.168 62.499 61.300 0.051 0.000 1.368 338 I CB -0.284 37.723 38.000 0.011 0.000 1.058 338 I HN 0.095 nan 8.210 nan 0.000 0.410 339 V N 2.002 121.975 119.914 0.100 0.000 2.056 339 V HA 0.129 4.251 4.120 0.004 0.000 0.267 339 V C -0.020 176.118 176.094 0.074 0.000 1.535 339 V CA -0.029 62.344 62.300 0.122 0.000 1.475 339 V CB -0.845 31.056 31.823 0.130 0.000 1.441 339 V HN 0.157 nan 8.190 nan 0.000 0.500 340 S N 5.027 120.763 115.700 0.060 0.000 2.433 340 S HA 0.367 4.840 4.470 0.004 0.000 0.310 340 S C -1.242 173.377 174.600 0.031 0.000 1.097 340 S CA -0.961 57.263 58.200 0.039 0.000 1.103 340 S CB 1.865 65.082 63.200 0.028 0.000 0.992 340 S HN 0.454 nan 8.310 nan 0.000 0.469 341 P HA -0.051 nan 4.420 nan 0.000 0.225 341 P C 0.013 177.319 177.300 0.011 0.000 1.156 341 P CA 0.760 63.869 63.100 0.015 0.000 0.787 341 P CB -0.148 31.561 31.700 0.014 0.000 0.802 342 D N 0.471 120.878 120.400 0.013 0.000 2.896 342 D HA 0.105 4.748 4.640 0.004 0.000 0.240 342 D C 0.023 176.328 176.300 0.008 0.000 1.193 342 D CA -0.362 53.643 54.000 0.009 0.000 0.983 342 D CB -0.130 40.675 40.800 0.008 0.000 1.074 342 D HN -0.079 nan 8.370 nan 0.000 0.496 343 R N 1.736 122.241 120.500 0.008 0.000 2.599 343 R HA 0.432 4.775 4.340 0.004 0.000 0.295 343 R C -2.607 173.695 176.300 0.004 0.000 0.963 343 R CA -2.016 54.089 56.100 0.008 0.000 0.883 343 R CB 1.496 31.803 30.300 0.012 0.000 1.171 343 R HN 0.211 nan 8.270 nan 0.000 0.450 344 P HA 0.031 nan 4.420 nan 0.000 0.267 344 P C 0.553 177.852 177.300 -0.002 0.000 1.205 344 P CA 0.586 63.687 63.100 0.002 0.000 0.765 344 P CB 0.677 32.379 31.700 0.004 0.000 0.828 345 G N 1.835 110.633 108.800 -0.004 0.000 2.194 345 G HA2 -0.224 3.738 3.960 0.004 0.000 0.236 345 G HA3 -0.224 3.738 3.960 0.004 0.000 0.236 345 G C 0.096 174.988 174.900 -0.012 0.000 0.987 345 G CA 0.009 45.104 45.100 -0.008 0.000 0.635 345 G HN 0.739 nan 8.290 nan 0.000 0.520 346 V N -0.896 119.011 119.914 -0.011 0.000 2.740 346 V HA 0.597 4.719 4.120 0.004 0.000 0.303 346 V C 1.282 177.364 176.094 -0.019 0.000 1.054 346 V CA 1.055 63.345 62.300 -0.017 0.000 1.106 346 V CB 1.632 33.447 31.823 -0.013 0.000 0.957 346 V HN 0.446 nan 8.190 nan 0.000 0.486 347 Q N 1.607 121.391 119.800 -0.027 0.000 2.274 347 Q HA 0.036 4.378 4.340 0.004 0.000 0.198 347 Q C 0.640 176.625 176.000 -0.026 0.000 0.955 347 Q CA 0.731 56.519 55.803 -0.026 0.000 0.859 347 Q CB 0.305 29.025 28.738 -0.030 0.000 0.956 347 Q HN 0.956 nan 8.270 nan 0.000 0.516 348 D N 0.139 120.519 120.400 -0.033 0.000 2.638 348 D HA 0.256 4.898 4.640 0.004 0.000 0.245 348 D C 0.334 176.618 176.300 -0.026 0.000 1.176 348 D CA 0.028 54.009 54.000 -0.031 0.000 0.996 348 D CB 0.862 41.638 40.800 -0.040 0.000 1.012 348 D HN 0.363 nan 8.370 nan 0.000 0.515 349 A N 2.215 125.025 122.820 -0.017 0.000 1.940 349 A HA -0.102 4.220 4.320 0.004 0.000 0.219 349 A C 2.183 179.763 177.584 -0.007 0.000 1.176 349 A CA 1.760 53.791 52.037 -0.010 0.000 0.631 349 A CB -0.324 18.673 19.000 -0.005 0.000 0.814 349 A HN 0.506 nan 8.150 nan 0.000 0.446 350 A N -0.387 122.427 122.820 -0.009 0.000 1.877 350 A HA -0.083 4.240 4.320 0.004 0.000 0.216 350 A C 2.220 179.800 177.584 -0.008 0.000 1.186 350 A CA 1.514 53.547 52.037 -0.006 0.000 0.620 350 A CB -0.593 18.402 19.000 -0.008 0.000 0.822 350 A HN 0.510 nan 8.150 nan 0.000 0.443 351 L N -0.425 120.789 121.223 -0.016 0.000 2.017 351 L HA -0.162 4.180 4.340 0.004 0.000 0.208 351 L C 2.487 179.348 176.870 -0.015 0.000 1.073 351 L CA 1.626 56.454 54.840 -0.020 0.000 0.745 351 L CB -0.352 41.686 42.059 -0.035 0.000 0.894 351 L HN 0.439 nan 8.230 nan 0.000 0.432 352 I N -0.206 120.354 120.570 -0.016 0.000 2.208 352 I HA -0.353 3.819 4.170 0.004 0.000 0.245 352 I C 2.500 178.626 176.117 0.014 0.000 1.097 352 I CA 1.606 62.904 61.300 -0.002 0.000 1.363 352 I CB -0.347 37.651 38.000 -0.002 0.000 1.051 352 I HN 0.393 nan 8.210 nan 0.000 0.413 353 E N 1.269 121.475 120.200 0.011 0.000 2.106 353 E HA -0.207 4.145 4.350 0.004 0.000 0.192 353 E C 2.275 178.886 176.600 0.018 0.000 0.984 353 E CA 1.115 57.526 56.400 0.018 0.000 0.806 353 E CB 0.022 29.731 29.700 0.014 0.000 0.750 353 E HN 0.481 nan 8.360 nan 0.000 0.458 354 A N 1.062 123.888 122.820 0.011 0.000 1.902 354 A HA -0.145 4.177 4.320 0.004 0.000 0.217 354 A C 2.126 179.719 177.584 0.014 0.000 1.181 354 A CA 1.219 53.261 52.037 0.010 0.000 0.623 354 A CB -0.543 18.458 19.000 0.002 0.000 0.818 354 A HN 0.321 nan 8.150 nan 0.000 0.443 355 I N -0.823 119.756 120.570 0.016 0.000 2.252 355 I HA -0.279 3.894 4.170 0.004 0.000 0.245 355 I C 2.805 178.943 176.117 0.034 0.000 1.102 355 I CA 1.695 63.010 61.300 0.025 0.000 1.385 355 I CB -0.359 37.661 38.000 0.033 0.000 1.064 355 I HN 0.503 nan 8.210 nan 0.000 0.414 356 Q N 0.852 120.675 119.800 0.039 0.000 2.084 356 Q HA -0.242 4.100 4.340 0.004 0.000 0.202 356 Q C 1.678 177.707 176.000 0.048 0.000 0.978 356 Q CA 1.786 57.617 55.803 0.047 0.000 0.844 356 Q CB 0.076 28.844 28.738 0.049 0.000 0.898 356 Q HN 0.430 nan 8.270 nan 0.000 0.426 357 D N -0.024 120.400 120.400 0.039 0.000 2.144 357 D HA -0.177 4.465 4.640 0.004 0.000 0.199 357 D C 1.827 178.145 176.300 0.029 0.000 0.984 357 D CA 0.991 55.013 54.000 0.037 0.000 0.834 357 D CB -0.218 40.597 40.800 0.026 0.000 0.955 357 D HN 0.240 nan 8.370 nan 0.000 0.465 358 R N 0.268 120.782 120.500 0.024 0.000 2.096 358 R HA -0.070 4.272 4.340 0.004 0.000 0.235 358 R C 2.295 178.609 176.300 0.023 0.000 1.127 358 R CA 0.818 56.929 56.100 0.018 0.000 0.968 358 R CB -0.172 30.137 30.300 0.015 0.000 0.861 358 R HN 0.186 nan 8.270 nan 0.000 0.440 359 L N -0.349 120.893 121.223 0.032 0.000 2.044 359 L HA -0.082 4.261 4.340 0.004 0.000 0.205 359 L C 2.460 179.364 176.870 0.057 0.000 1.075 359 L CA 1.151 56.014 54.840 0.038 0.000 0.747 359 L CB -0.333 41.749 42.059 0.039 0.000 0.903 359 L HN 0.169 nan 8.230 nan 0.000 0.435 360 S N 0.122 115.867 115.700 0.075 0.000 2.382 360 S HA -0.136 4.336 4.470 0.004 0.000 0.228 360 S C 1.734 176.351 174.600 0.028 0.000 1.027 360 S CA 1.218 59.489 58.200 0.119 0.000 0.991 360 S CB -0.335 62.959 63.200 0.157 0.000 0.823 360 S HN 0.432 nan 8.310 nan 0.000 0.469 361 N N 1.142 119.842 118.700 -0.001 0.000 2.188 361 N HA -0.039 4.703 4.740 0.004 0.000 0.184 361 N C 1.750 177.249 175.510 -0.018 0.000 1.018 361 N CA 1.268 54.293 53.050 -0.040 0.000 0.858 361 N CB -0.804 37.669 38.487 -0.023 0.000 0.989 361 N HN 0.342 nan 8.380 nan 0.000 0.426 362 T N 1.829 116.394 114.554 0.019 0.000 2.708 362 T HA -0.095 4.257 4.350 0.004 0.000 0.266 362 T C 1.977 176.725 174.700 0.081 0.000 1.037 362 T CA 0.613 62.741 62.100 0.047 0.000 1.146 362 T CB -0.309 68.585 68.868 0.043 0.000 0.865 362 T HN 0.091 nan 8.240 nan 0.000 0.435 363 L N 1.083 122.350 121.223 0.074 0.000 2.017 363 L HA -0.038 4.304 4.340 0.004 0.000 0.208 363 L C 2.517 179.448 176.870 0.102 0.000 1.073 363 L CA 1.859 56.770 54.840 0.118 0.000 0.745 363 L CB -0.818 41.340 42.059 0.165 0.000 0.894 363 L HN 0.204 nan 8.230 nan 0.000 0.432 364 Q N -1.312 118.448 119.800 -0.067 0.000 2.084 364 Q HA -0.199 4.143 4.340 0.004 0.000 0.202 364 Q C 1.943 177.891 176.000 -0.087 0.000 0.978 364 Q CA 2.498 58.163 55.803 -0.231 0.000 0.844 364 Q CB -0.084 28.360 28.738 -0.490 0.000 0.898 364 Q HN 0.603 nan 8.270 nan 0.000 0.426 365 T N -0.404 114.129 114.554 -0.035 0.000 2.777 365 T HA -0.181 4.171 4.350 0.004 0.000 0.266 365 T C 1.293 176.012 174.700 0.031 0.000 1.040 365 T CA 1.314 63.407 62.100 -0.011 0.000 1.141 365 T CB -0.487 68.384 68.868 0.005 0.000 0.868 365 T HN 0.427 nan 8.240 nan 0.000 0.444 366 Y N 1.668 121.965 120.300 -0.005 0.000 2.145 366 Y HA -0.095 4.457 4.550 0.004 0.000 0.286 366 Y C 2.015 177.937 175.900 0.036 0.000 1.145 366 Y CA 0.945 59.061 58.100 0.028 0.000 1.148 366 Y CB -0.500 37.989 38.460 0.047 0.000 0.981 366 Y HN 0.156 nan 8.280 nan 0.000 0.507 367 I N -0.006 120.675 120.570 0.185 0.000 2.208 367 I HA -0.342 3.830 4.170 0.004 0.000 0.245 367 I C 2.522 178.633 176.117 -0.010 0.000 1.097 367 I CA 1.558 62.921 61.300 0.105 0.000 1.363 367 I CB -0.408 37.650 38.000 0.097 0.000 1.051 367 I HN 0.189 nan 8.210 nan 0.000 0.413 368 R N 0.182 120.655 120.500 -0.045 0.000 2.115 368 R HA -0.154 4.189 4.340 0.004 0.000 0.230 368 R C 2.088 178.340 176.300 -0.081 0.000 1.111 368 R CA 1.783 57.838 56.100 -0.074 0.000 0.976 368 R CB -0.257 29.984 30.300 -0.099 0.000 0.870 368 R HN 0.585 nan 8.270 nan 0.000 0.445 369 C N -1.857 117.373 119.300 -0.117 0.000 3.183 369 C HA 0.464 4.926 4.460 0.004 0.000 0.285 369 C C 1.385 176.269 174.990 -0.177 0.000 1.313 369 C CA -0.764 58.182 59.018 -0.120 0.000 1.711 369 C CB 0.310 27.992 27.740 -0.096 0.000 2.135 369 C HN 0.182 nan 8.230 nan 0.000 0.651 370 R N -0.537 119.789 120.500 -0.291 0.000 2.568 370 R HA 0.203 4.545 4.340 0.004 0.000 0.254 370 R C -0.480 175.735 176.300 -0.143 0.000 0.925 370 R CA 0.085 55.974 56.100 -0.351 0.000 1.025 370 R CB -0.417 29.341 30.300 -0.903 0.000 1.428 370 R HN 0.674 nan 8.270 nan 0.000 0.573 371 H N 3.793 122.757 119.070 -0.176 0.000 2.690 371 H HA 0.256 4.814 4.556 0.004 0.000 0.289 371 H C -2.102 173.224 175.328 -0.003 0.000 1.089 371 H CA -1.738 54.268 56.048 -0.069 0.000 1.299 371 H CB 1.282 30.948 29.762 -0.160 0.000 1.405 371 H HN -0.112 nan 8.280 nan 0.000 0.463 372 P HA 0.080 nan 4.420 nan 0.000 0.272 372 P C -2.781 174.623 177.300 0.172 0.000 1.223 372 P CA -1.436 61.723 63.100 0.099 0.000 0.784 372 P CB 0.946 32.671 31.700 0.041 0.000 0.923 373 P HA 0.254 nan 4.420 nan 0.000 0.276 373 P C -2.083 175.270 177.300 0.088 0.000 1.244 373 P CA -1.519 61.643 63.100 0.103 0.000 0.801 373 P CB -0.815 30.926 31.700 0.068 0.000 1.006 374 P HA 0.284 nan 4.420 nan 0.000 0.281 374 P C 0.500 177.853 177.300 0.089 0.000 1.252 374 P CA 0.017 63.159 63.100 0.071 0.000 0.778 374 P CB 0.605 32.334 31.700 0.047 0.000 0.895 375 G N 1.625 110.467 108.800 0.070 0.000 2.425 375 G HA2 -0.211 3.751 3.960 0.004 0.000 0.177 375 G HA3 -0.211 3.751 3.960 0.004 0.000 0.177 375 G C 1.187 176.075 174.900 -0.020 0.000 0.999 375 G CA 0.192 45.299 45.100 0.012 0.000 0.723 375 G HN 0.413 nan 8.290 nan 0.000 0.491 376 S N -0.469 115.281 115.700 0.083 0.000 2.420 376 S HA -0.022 4.451 4.470 0.004 0.000 0.237 376 S C 0.927 175.576 174.600 0.082 0.000 1.023 376 S CA 1.546 59.795 58.200 0.082 0.000 0.991 376 S CB -0.124 63.123 63.200 0.079 0.000 0.792 376 S HN 0.840 nan 8.310 nan 0.000 0.488 377 H N -1.931 117.124 119.070 -0.025 0.000 2.869 377 H HA 0.439 4.998 4.556 0.004 0.000 0.342 377 H C 0.471 175.787 175.328 -0.019 0.000 1.250 377 H CA -0.755 55.285 56.048 -0.015 0.000 1.217 377 H CB 0.919 30.680 29.762 -0.002 0.000 1.917 377 H HN -0.042 nan 8.280 nan 0.000 0.586 378 L N 0.463 121.626 121.223 -0.099 0.000 5.121 378 L HA -0.298 4.044 4.340 0.004 0.000 0.402 378 L C 1.222 178.071 176.870 -0.035 0.000 0.826 378 L CA 1.665 56.409 54.840 -0.160 0.000 2.021 378 L CB -1.550 40.417 42.059 -0.154 0.000 1.272 378 L HN 0.620 nan 8.230 nan 0.000 0.617 379 L N -0.937 120.280 121.223 -0.009 0.000 2.046 379 L HA -0.184 4.158 4.340 0.004 0.000 0.208 379 L C 2.168 179.047 176.870 0.016 0.000 1.077 379 L CA 2.680 57.488 54.840 -0.053 0.000 0.747 379 L CB -0.787 41.161 42.059 -0.185 0.000 0.896 379 L HN 0.574 nan 8.230 nan 0.000 0.432 380 Y N 0.318 120.608 120.300 -0.017 0.000 2.128 380 Y HA -0.268 4.284 4.550 0.004 0.000 0.284 380 Y C 2.406 178.306 175.900 -0.001 0.000 1.154 380 Y CA 1.932 60.035 58.100 0.005 0.000 1.149 380 Y CB -0.731 37.755 38.460 0.043 0.000 0.976 380 Y HN 0.259 nan 8.280 nan 0.000 0.505 381 A N 0.253 123.057 122.820 -0.026 0.000 1.902 381 A HA -0.213 4.109 4.320 0.004 0.000 0.217 381 A C 2.219 179.719 177.584 -0.140 0.000 1.181 381 A CA 2.025 53.995 52.037 -0.112 0.000 0.623 381 A CB -0.575 18.407 19.000 -0.030 0.000 0.818 381 A HN 0.545 nan 8.150 nan 0.000 0.443 382 K N -0.941 119.398 120.400 -0.102 0.000 2.097 382 K HA -0.031 4.291 4.320 0.004 0.000 0.205 382 K C 2.039 178.575 176.600 -0.107 0.000 1.050 382 K CA 1.557 57.789 56.287 -0.090 0.000 0.938 382 K CB -0.260 32.195 32.500 -0.075 0.000 0.718 382 K HN 0.514 nan 8.250 nan 0.000 0.442 383 M N 0.387 119.902 119.600 -0.142 0.000 2.132 383 M HA -0.113 4.369 4.480 0.004 0.000 0.263 383 M C 1.915 178.114 176.300 -0.168 0.000 1.065 383 M CA 1.094 56.311 55.300 -0.138 0.000 1.122 383 M CB -0.133 32.390 32.600 -0.129 0.000 1.365 383 M HN 0.063 nan 8.290 nan 0.000 0.411 384 I N 0.294 120.688 120.570 -0.294 0.000 2.315 384 I HA -0.233 3.939 4.170 0.004 0.000 0.248 384 I C 2.439 178.484 176.117 -0.120 0.000 1.117 384 I CA 1.474 62.620 61.300 -0.257 0.000 1.404 384 I CB -1.334 36.445 38.000 -0.368 0.000 1.071 384 I HN 0.347 nan 8.210 nan 0.000 0.419 385 Q N 1.542 121.283 119.800 -0.098 0.000 2.170 385 Q HA -0.180 4.162 4.340 0.004 0.000 0.203 385 Q C 2.019 178.028 176.000 0.015 0.000 0.976 385 Q CA 1.599 57.379 55.803 -0.039 0.000 0.858 385 Q CB -0.039 28.677 28.738 -0.036 0.000 0.907 385 Q HN 0.178 nan 8.270 nan 0.000 0.433 386 K N 0.145 120.564 120.400 0.032 0.000 2.097 386 K HA -0.061 4.261 4.320 0.004 0.000 0.206 386 K C 2.047 178.750 176.600 0.171 0.000 1.049 386 K CA 0.983 57.374 56.287 0.174 0.000 0.933 386 K CB -0.476 32.105 32.500 0.135 0.000 0.717 386 K HN 0.338 nan 8.250 nan 0.000 0.442 387 L N 0.373 121.629 121.223 0.055 0.000 2.083 387 L HA -0.155 4.188 4.340 0.004 0.000 0.209 387 L C 2.497 179.365 176.870 -0.003 0.000 1.083 387 L CA 1.190 56.040 54.840 0.017 0.000 0.752 387 L CB -0.626 41.423 42.059 -0.015 0.000 0.899 387 L HN 0.093 nan 8.230 nan 0.000 0.433 388 A N -0.062 122.758 122.820 -0.000 0.000 1.898 388 A HA -0.211 4.111 4.320 0.004 0.000 0.216 388 A C 1.901 179.478 177.584 -0.012 0.000 1.181 388 A CA 1.801 53.833 52.037 -0.008 0.000 0.620 388 A CB -0.468 18.528 19.000 -0.006 0.000 0.819 388 A HN 0.330 nan 8.150 nan 0.000 0.442 389 D N 0.109 120.520 120.400 0.019 0.000 2.123 389 D HA -0.139 4.503 4.640 0.004 0.000 0.196 389 D C 1.818 178.035 176.300 -0.138 0.000 0.992 389 D CA 0.818 54.822 54.000 0.007 0.000 0.833 389 D CB -0.270 40.634 40.800 0.172 0.000 0.954 389 D HN 0.223 nan 8.370 nan 0.000 0.455 390 L N 0.873 121.980 121.223 -0.193 0.000 2.083 390 L HA -0.119 4.223 4.340 0.004 0.000 0.209 390 L C 2.325 179.092 176.870 -0.171 0.000 1.083 390 L CA 1.277 55.938 54.840 -0.299 0.000 0.752 390 L CB -0.848 41.076 42.059 -0.226 0.000 0.899 390 L HN 0.035 nan 8.230 nan 0.000 0.433 391 R N -0.445 119.997 120.500 -0.097 0.000 2.091 391 R HA -0.088 4.254 4.340 0.004 0.000 0.238 391 R C 2.347 178.612 176.300 -0.058 0.000 1.136 391 R CA 1.322 57.386 56.100 -0.060 0.000 0.959 391 R CB -1.015 29.264 30.300 -0.034 0.000 0.856 391 R HN 0.347 nan 8.270 nan 0.000 0.437 392 S N 1.401 117.063 115.700 -0.063 0.000 2.355 392 S HA -0.026 4.446 4.470 0.004 0.000 0.222 392 S C 2.161 176.722 174.600 -0.065 0.000 1.031 392 S CA 0.888 59.058 58.200 -0.050 0.000 0.993 392 S CB -0.238 62.939 63.200 -0.039 0.000 0.859 392 S HN 0.186 nan 8.310 nan 0.000 0.453 393 L N 1.972 123.125 121.223 -0.116 0.000 2.083 393 L HA -0.148 4.194 4.340 0.004 0.000 0.209 393 L C 2.558 179.372 176.870 -0.093 0.000 1.083 393 L CA 0.986 55.746 54.840 -0.134 0.000 0.752 393 L CB -0.660 41.245 42.059 -0.255 0.000 0.899 393 L HN 0.310 nan 8.230 nan 0.000 0.433 394 N N 0.174 118.819 118.700 -0.092 0.000 2.084 394 N HA -0.211 4.532 4.740 0.004 0.000 0.190 394 N C 1.747 177.266 175.510 0.014 0.000 1.030 394 N CA 1.512 54.538 53.050 -0.039 0.000 0.849 394 N CB 0.022 38.487 38.487 -0.036 0.000 1.012 394 N HN 0.245 nan 8.380 nan 0.000 0.423 395 E N 0.590 120.788 120.200 -0.005 0.000 2.077 395 E HA -0.187 4.165 4.350 0.004 0.000 0.193 395 E C 1.775 178.375 176.600 0.000 0.000 0.989 395 E CA 0.884 57.286 56.400 0.004 0.000 0.800 395 E CB -0.366 29.332 29.700 -0.003 0.000 0.746 395 E HN 0.493 nan 8.360 nan 0.000 0.452 396 E N 0.603 120.798 120.200 -0.008 0.000 2.072 396 E HA -0.190 4.162 4.350 0.004 0.000 0.191 396 E C 2.083 178.671 176.600 -0.019 0.000 0.985 396 E CA 1.228 57.621 56.400 -0.012 0.000 0.801 396 E CB -0.338 29.352 29.700 -0.017 0.000 0.750 396 E HN 0.387 nan 8.360 nan 0.000 0.452 397 H N -0.498 118.507 119.070 -0.108 0.000 2.353 397 H HA -0.063 4.495 4.556 0.004 0.000 0.300 397 H C 2.030 177.313 175.328 -0.075 0.000 1.090 397 H CA 1.731 57.687 56.048 -0.152 0.000 1.327 397 H CB -0.180 29.420 29.762 -0.270 0.000 1.383 397 H HN 0.263 nan 8.280 nan 0.000 0.508 398 S N 0.135 115.779 115.700 -0.092 0.000 2.370 398 S HA -0.131 4.342 4.470 0.004 0.000 0.226 398 S C 2.117 176.673 174.600 -0.073 0.000 1.033 398 S CA 1.532 59.689 58.200 -0.072 0.000 1.011 398 S CB -0.073 63.147 63.200 0.032 0.000 0.852 398 S HN 0.495 nan 8.310 nan 0.000 0.457 399 K N 0.408 120.774 120.400 -0.057 0.000 2.057 399 K HA -0.105 4.217 4.320 0.004 0.000 0.207 399 K C 2.570 179.118 176.600 -0.087 0.000 1.049 399 K CA 1.616 57.874 56.287 -0.049 0.000 0.931 399 K CB -0.222 32.264 32.500 -0.024 0.000 0.714 399 K HN 0.514 nan 8.250 nan 0.000 0.440 400 Q N -0.476 119.270 119.800 -0.091 0.000 2.123 400 Q HA -0.167 4.176 4.340 0.004 0.000 0.199 400 Q C 1.958 177.841 176.000 -0.195 0.000 0.966 400 Q CA 1.243 56.995 55.803 -0.084 0.000 0.845 400 Q CB -0.143 28.649 28.738 0.090 0.000 0.907 400 Q HN 0.372 nan 8.270 nan 0.000 0.439 401 Y N 1.676 121.752 120.300 -0.372 0.000 2.181 401 Y HA -0.264 4.288 4.550 0.003 0.000 0.288 401 Y C 2.450 178.140 175.900 -0.349 0.000 1.146 401 Y CA 1.753 59.611 58.100 -0.403 0.000 1.164 401 Y CB -0.060 38.097 38.460 -0.506 0.000 0.982 401 Y HN -0.068 nan 8.280 nan 0.000 0.515 402 R N -0.244 120.105 120.500 -0.251 0.000 2.094 402 R HA -0.254 4.088 4.340 0.004 0.000 0.239 402 R C 2.633 178.409 176.300 -0.872 0.000 1.137 402 R CA 2.010 57.836 56.100 -0.456 0.000 0.943 402 R CB -1.295 28.839 30.300 -0.276 0.000 0.850 402 R HN 0.618 nan 8.270 nan 0.000 0.433 403 C N 0.541 119.502 119.300 -0.566 0.000 2.413 403 C HA -0.090 4.372 4.460 0.004 0.000 0.276 403 C C 2.591 177.338 174.990 -0.405 0.000 1.236 403 C CA 0.862 59.625 59.018 -0.425 0.000 1.735 403 C CB -1.209 26.437 27.740 -0.157 0.000 2.031 403 C HN 0.677 nan 8.230 nan 0.000 0.474 404 L N 2.475 123.430 121.223 -0.448 0.000 2.079 404 L HA -0.068 4.274 4.340 0.004 0.000 0.210 404 L C 2.832 179.444 176.870 -0.429 0.000 1.081 404 L CA 2.874 57.461 54.840 -0.421 0.000 0.752 404 L CB -0.855 40.887 42.059 -0.528 0.000 0.896 404 L HN 0.632 nan 8.230 nan 0.000 0.433 405 S N -1.686 113.636 115.700 -0.630 0.000 2.507 405 S HA -0.145 4.327 4.470 0.004 0.000 0.235 405 S C 1.881 176.368 174.600 -0.188 0.000 0.988 405 S CA 0.881 58.792 58.200 -0.482 0.000 0.944 405 S CB -1.176 61.686 63.200 -0.564 0.000 0.762 405 S HN 0.541 nan 8.310 nan 0.000 0.526 406 F N 0.790 120.647 119.950 -0.155 0.000 2.661 406 F HA 0.230 4.759 4.527 0.004 0.000 0.298 406 F C 1.514 177.261 175.800 -0.088 0.000 1.137 406 F CA -0.410 57.531 58.000 -0.099 0.000 1.454 406 F CB 0.009 38.959 39.000 -0.083 0.000 1.103 406 F HN 0.262 nan 8.300 nan 0.000 0.577 407 Q N 2.263 122.097 119.800 0.057 0.000 2.286 407 Q HA 0.179 4.521 4.340 0.004 0.000 0.267 407 Q C -2.439 173.562 176.000 0.002 0.000 1.028 407 Q CA -2.100 53.709 55.803 0.010 0.000 0.901 407 Q CB 0.645 29.359 28.738 -0.041 0.000 1.183 407 Q HN -0.101 nan 8.270 nan 0.000 0.392 408 P HA -0.063 nan 4.420 nan 0.000 0.264 408 P C -0.728 176.569 177.300 -0.006 0.000 1.183 408 P CA 0.535 63.637 63.100 0.003 0.000 0.763 408 P CB 0.551 32.251 31.700 0.000 0.000 0.807 409 E N -0.852 119.346 120.200 -0.004 0.000 3.628 409 E HA -0.259 4.093 4.350 0.004 0.000 0.309 409 E C 1.060 177.652 176.600 -0.014 0.000 0.839 409 E CA 0.671 57.067 56.400 -0.006 0.000 1.123 409 E CB -2.224 27.473 29.700 -0.004 0.000 1.568 409 E HN 0.588 nan 8.360 nan 0.000 0.440 410 C N 1.088 120.372 119.300 -0.027 0.000 2.440 410 C HA -0.127 4.335 4.460 0.004 0.000 0.278 410 C C 3.038 178.007 174.990 -0.035 0.000 1.295 410 C CA 1.671 60.660 59.018 -0.049 0.000 1.738 410 C CB -1.093 26.590 27.740 -0.095 0.000 1.987 410 C HN 0.705 nan 8.230 nan 0.000 0.492 411 S N 0.836 116.525 115.700 -0.019 0.000 2.387 411 S HA -0.250 4.222 4.470 0.004 0.000 0.230 411 S C 1.762 176.368 174.600 0.009 0.000 1.035 411 S CA 2.145 60.347 58.200 0.004 0.000 1.014 411 S CB -0.746 62.462 63.200 0.013 0.000 0.836 411 S HN 0.710 nan 8.310 nan 0.000 0.466 412 M N 0.944 120.547 119.600 0.004 0.000 2.374 412 M HA 0.044 4.527 4.480 0.004 0.000 0.264 412 M C 1.933 178.237 176.300 0.007 0.000 1.067 412 M CA 1.197 56.501 55.300 0.007 0.000 1.103 412 M CB -0.331 32.273 32.600 0.007 0.000 1.402 412 M HN 0.306 nan 8.290 nan 0.000 0.444 413 K N -0.036 120.364 120.400 0.001 0.000 2.426 413 K HA 0.196 4.518 4.320 0.004 0.000 0.193 413 K C 0.681 177.282 176.600 0.001 0.000 1.028 413 K CA 0.209 56.496 56.287 -0.000 0.000 1.047 413 K CB 0.341 32.835 32.500 -0.010 0.000 0.821 413 K HN 0.291 nan 8.250 nan 0.000 0.513 414 L N -0.337 120.893 121.223 0.013 0.000 2.902 414 L HA 0.350 4.692 4.340 0.004 0.000 0.229 414 L C 0.642 177.522 176.870 0.018 0.000 1.324 414 L CA -0.816 54.044 54.840 0.033 0.000 1.230 414 L CB 0.930 43.041 42.059 0.086 0.000 2.134 414 L HN -0.015 nan 8.230 nan 0.000 0.567 415 T N -4.927 109.643 114.554 0.027 0.000 2.883 415 T HA 0.387 4.740 4.350 0.004 0.000 0.301 415 T C -2.492 172.214 174.700 0.011 0.000 1.158 415 T CA -1.627 60.475 62.100 0.004 0.000 1.007 415 T CB 1.856 70.707 68.868 -0.027 0.000 1.186 415 T HN 0.114 nan 8.240 nan 0.000 0.499 416 P HA -0.056 nan 4.420 nan 0.000 0.216 416 P C 1.676 178.961 177.300 -0.025 0.000 1.153 416 P CA 0.427 63.525 63.100 -0.004 0.000 0.858 416 P CB 0.024 31.720 31.700 -0.008 0.000 0.789 417 L N -0.685 120.512 121.223 -0.043 0.000 2.046 417 L HA -0.122 4.220 4.340 0.004 0.000 0.208 417 L C 2.177 178.973 176.870 -0.123 0.000 1.077 417 L CA 1.832 56.622 54.840 -0.083 0.000 0.747 417 L CB -1.165 40.843 42.059 -0.086 0.000 0.896 417 L HN -0.186 nan 8.230 nan 0.000 0.432 418 V N -0.435 119.440 119.914 -0.064 0.000 2.343 418 V HA -0.297 3.825 4.120 0.004 0.000 0.247 418 V C 2.573 178.674 176.094 0.012 0.000 1.051 418 V CA 1.915 64.206 62.300 -0.015 0.000 1.036 418 V CB -0.494 31.410 31.823 0.134 0.000 0.654 418 V HN 0.427 nan 8.190 nan 0.000 0.451 419 L N -0.243 121.020 121.223 0.067 0.000 2.042 419 L HA -0.217 4.126 4.340 0.004 0.000 0.210 419 L C 2.631 179.512 176.870 0.017 0.000 1.076 419 L CA 2.043 56.954 54.840 0.118 0.000 0.749 419 L CB -0.527 41.587 42.059 0.092 0.000 0.893 419 L HN 0.442 nan 8.230 nan 0.000 0.432 420 E N 0.106 120.271 120.200 -0.059 0.000 2.028 420 E HA -0.175 4.177 4.350 0.004 0.000 0.191 420 E C 2.258 178.744 176.600 -0.189 0.000 0.988 420 E CA 1.411 57.755 56.400 -0.093 0.000 0.799 420 E CB 0.135 29.781 29.700 -0.090 0.000 0.755 420 E HN 0.242 nan 8.360 nan 0.000 0.447 421 V N 0.382 120.086 119.914 -0.350 0.000 2.332 421 V HA -0.243 3.880 4.120 0.004 0.000 0.248 421 V C 1.842 177.531 176.094 -0.674 0.000 1.055 421 V CA 1.841 63.783 62.300 -0.597 0.000 1.038 421 V CB -0.491 30.763 31.823 -0.948 0.000 0.651 421 V HN 0.294 nan 8.190 nan 0.000 0.450 422 F N -0.227 119.542 119.950 -0.301 0.000 2.695 422 F HA 0.429 4.958 4.527 0.003 0.000 0.303 422 F C 1.721 177.314 175.800 -0.346 0.000 1.091 422 F CA 0.049 57.737 58.000 -0.520 0.000 1.300 422 F CB -0.300 37.960 39.000 -1.235 0.000 1.071 422 F HN 0.178 nan 8.300 nan 0.000 0.578 423 G N 0.000 108.797 108.800 -0.005 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 45.178 45.100 0.130 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925