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 1eqn_1_B DATA FIRST_RESID 115 DATA SEQUENCE TLYQLXDGLN TFYQQSLQQP VATSARQYLE KRGLSHEVIA RFAIGFAPPG DATA SEQUENCE WDNVLKRFGG NPENRQSLID AGXLVTNDQG RSYDRFRERV XFPIRDKRGR DATA SEQUENCE VIGFGGRVLG NDTPKYLNSP ETDIFHKGRQ LYGLYEAQQD NAEPNRLLVV DATA SEQUENCE EGYXDVVALA QYGINYAVAS LGTSTTADHI QLLFRATNNV ICCYDGDRAG DATA SEQUENCE RDAAWRALET ALPYXTDGRQ LRFXFLPDGE DPDTLVRKEG KEAFEARXEQ DATA SEQUENCE AXPLSAFLFN SLXPQVDLST PDGRARLSTL ALPLISQVPG ETLRIYLRQE DATA SEQUENCE LGNKLGILDD SQL 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 115 T HA 0.000 nan 4.350 nan 0.000 0.228 115 T C 0.000 174.751 174.700 0.085 0.000 1.109 115 T CA 0.000 62.155 62.100 0.091 0.000 1.349 115 T CB 0.000 68.951 68.868 0.139 0.000 0.612 116 L N 1.265 122.507 121.223 0.031 0.000 2.043 116 L HA -0.141 4.199 4.340 0.000 0.000 0.212 116 L C 2.389 179.240 176.870 -0.032 0.000 1.075 116 L CA 1.877 56.698 54.840 -0.032 0.000 0.752 116 L CB -0.430 41.554 42.059 -0.125 0.000 0.891 116 L HN 0.914 nan 8.230 nan 0.000 0.432 117 Y N 0.374 120.683 120.300 0.015 0.000 2.139 117 Y HA -0.371 4.179 4.550 0.000 0.000 0.282 117 Y C 2.848 178.755 175.900 0.011 0.000 1.179 117 Y CA 1.697 59.797 58.100 0.000 0.000 1.161 117 Y CB -0.226 38.233 38.460 -0.001 0.000 0.970 117 Y HN 0.330 nan 8.280 nan 0.000 0.511 118 Q N 0.056 119.967 119.800 0.184 0.000 1.994 118 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 118 Q C 1.133 177.211 176.000 0.131 0.000 0.976 118 Q CA 0.612 56.494 55.803 0.131 0.000 0.828 118 Q CB -0.436 28.365 28.738 0.105 0.000 0.894 118 Q HN 0.370 nan 8.270 nan 0.000 0.432 122 G N 1.675 110.566 108.800 0.153 0.000 2.421 122 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 122 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 122 G C 1.610 176.508 174.900 -0.004 0.000 1.171 122 G CA 1.250 46.531 45.100 0.302 0.000 0.775 122 G HN 0.237 nan 8.290 nan 0.000 0.543 123 L N 0.880 121.861 121.223 -0.403 0.000 2.017 123 L HA -0.044 4.296 4.340 0.000 0.000 0.208 123 L C 2.420 178.937 176.870 -0.589 0.000 1.073 123 L CA 1.882 56.232 54.840 -0.818 0.000 0.745 123 L CB -0.947 40.612 42.059 -0.834 0.000 0.894 123 L HN 0.367 nan 8.230 nan 0.000 0.432 124 N N -1.419 117.294 118.700 0.021 0.000 2.104 124 N HA -0.203 4.537 4.740 0.000 0.000 0.190 124 N C 1.651 177.228 175.510 0.112 0.000 1.024 124 N CA 1.814 55.029 53.050 0.274 0.000 0.853 124 N CB 0.045 38.706 38.487 0.291 0.000 1.008 124 N HN 0.279 nan 8.380 nan 0.000 0.424 125 T N -0.182 114.417 114.554 0.076 0.000 2.701 125 T HA -0.125 4.225 4.350 0.000 0.000 0.263 125 T C 1.417 176.179 174.700 0.103 0.000 1.040 125 T CA 1.154 63.310 62.100 0.093 0.000 1.147 125 T CB -0.594 68.345 68.868 0.118 0.000 0.865 125 T HN 0.332 nan 8.240 nan 0.000 0.426 126 F N 1.437 121.338 119.950 -0.082 0.000 2.091 126 F HA -0.190 4.337 4.527 0.000 0.000 0.299 126 F C 1.979 177.758 175.800 -0.035 0.000 1.103 126 F CA 1.100 59.042 58.000 -0.097 0.000 1.228 126 F CB -1.023 37.825 39.000 -0.254 0.000 0.984 126 F HN 0.307 nan 8.300 nan 0.000 0.477 127 Y N 0.087 120.168 120.300 -0.366 0.000 2.181 127 Y HA -0.270 4.280 4.550 0.000 0.000 0.288 127 Y C 2.783 178.540 175.900 -0.238 0.000 1.146 127 Y CA 1.193 59.019 58.100 -0.457 0.000 1.164 127 Y CB -0.562 37.712 38.460 -0.310 0.000 0.982 127 Y HN 0.198 nan 8.280 nan 0.000 0.515 128 Q N -0.054 119.773 119.800 0.046 0.000 2.172 128 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 128 Q C 2.074 178.072 176.000 -0.002 0.000 0.964 128 Q CA 1.171 56.989 55.803 0.025 0.000 0.855 128 Q CB 0.012 28.775 28.738 0.042 0.000 0.918 128 Q HN 0.635 nan 8.270 nan 0.000 0.444 129 Q N -0.583 119.215 119.800 -0.003 0.000 2.049 129 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 129 Q C 2.226 178.217 176.000 -0.015 0.000 0.971 129 Q CA 1.292 57.101 55.803 0.010 0.000 0.833 129 Q CB 0.050 28.826 28.738 0.064 0.000 0.896 129 Q HN 0.187 nan 8.270 nan 0.000 0.434 130 S N 1.585 117.239 115.700 -0.076 0.000 2.392 130 S HA -0.177 4.293 4.470 0.000 0.000 0.232 130 S C 1.801 176.406 174.600 0.007 0.000 1.041 130 S CA 0.948 59.120 58.200 -0.047 0.000 1.026 130 S CB -0.363 62.728 63.200 -0.183 0.000 0.845 130 S HN 0.332 nan 8.310 nan 0.000 0.465 131 L N 1.201 122.424 121.223 -0.000 0.000 2.261 131 L HA -0.157 4.183 4.340 0.000 0.000 0.216 131 L C 1.952 178.756 176.870 -0.111 0.000 1.114 131 L CA 1.253 56.057 54.840 -0.061 0.000 0.777 131 L CB -0.264 41.766 42.059 -0.049 0.000 0.910 131 L HN 0.349 nan 8.230 nan 0.000 0.440 132 Q N -0.795 118.963 119.800 -0.071 0.000 2.398 132 Q HA 0.050 4.390 4.340 0.000 0.000 0.204 132 Q C 0.671 176.635 176.000 -0.060 0.000 0.932 132 Q CA 0.348 56.109 55.803 -0.070 0.000 0.916 132 Q CB 0.070 28.782 28.738 -0.043 0.000 1.024 132 Q HN 0.492 nan 8.270 nan 0.000 0.504 133 Q N 0.798 120.570 119.800 -0.048 0.000 2.316 133 Q HA 0.127 4.467 4.340 0.000 0.000 0.215 133 Q C -1.403 174.557 176.000 -0.066 0.000 1.020 133 Q CA -1.612 54.173 55.803 -0.031 0.000 0.970 133 Q CB -0.310 28.435 28.738 0.011 0.000 1.187 133 Q HN -0.011 nan 8.270 nan 0.000 0.546 134 P HA -0.105 nan 4.420 nan 0.000 0.219 134 P C 1.295 178.544 177.300 -0.085 0.000 1.150 134 P CA 1.242 64.305 63.100 -0.061 0.000 0.814 134 P CB -0.015 31.665 31.700 -0.033 0.000 0.787 135 V N -2.334 117.545 119.914 -0.057 0.000 3.186 135 V HA 0.063 4.183 4.120 0.000 0.000 0.270 135 V C 1.905 177.861 176.094 -0.231 0.000 1.149 135 V CA 1.675 63.944 62.300 -0.052 0.000 1.160 135 V CB -1.806 30.057 31.823 0.066 0.000 0.758 135 V HN 0.060 nan 8.190 nan 0.000 0.516 136 A N -0.376 122.230 122.820 -0.357 0.000 2.387 136 A HA 0.245 4.565 4.320 0.000 0.000 0.234 136 A C 1.893 179.205 177.584 -0.454 0.000 1.253 136 A CA 0.705 52.300 52.037 -0.737 0.000 0.894 136 A CB -0.587 18.051 19.000 -0.604 0.000 0.963 136 A HN 0.496 nan 8.150 nan 0.000 0.508 137 T N 0.460 114.853 114.554 -0.269 0.000 2.635 137 T HA -0.177 4.173 4.350 0.000 0.000 0.267 137 T C 2.209 176.814 174.700 -0.159 0.000 1.040 137 T CA 2.224 64.221 62.100 -0.172 0.000 1.156 137 T CB -0.252 68.550 68.868 -0.110 0.000 0.863 137 T HN 0.499 nan 8.240 nan 0.000 0.430 138 S N 1.386 116.987 115.700 -0.165 0.000 2.356 138 S HA -0.017 4.453 4.470 0.000 0.000 0.223 138 S C 2.637 177.182 174.600 -0.092 0.000 1.032 138 S CA 0.922 59.061 58.200 -0.101 0.000 1.005 138 S CB -0.726 62.426 63.200 -0.079 0.000 0.867 138 S HN 0.607 nan 8.310 nan 0.000 0.449 139 A N 2.135 124.810 122.820 -0.242 0.000 1.873 139 A HA -0.207 4.113 4.320 0.000 0.000 0.218 139 A C 2.181 179.716 177.584 -0.082 0.000 1.193 139 A CA 1.738 53.663 52.037 -0.186 0.000 0.629 139 A CB -0.598 18.012 19.000 -0.650 0.000 0.826 139 A HN 0.417 nan 8.150 nan 0.000 0.447 140 R N -0.879 119.523 120.500 -0.163 0.000 2.081 140 R HA -0.148 4.192 4.340 0.000 0.000 0.235 140 R C 2.536 178.801 176.300 -0.057 0.000 1.131 140 R CA 1.660 57.688 56.100 -0.119 0.000 0.960 140 R CB -0.346 29.868 30.300 -0.143 0.000 0.856 140 R HN 0.721 nan 8.270 nan 0.000 0.436 141 Q N -0.662 119.119 119.800 -0.032 0.000 2.135 141 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 141 Q C 1.816 177.862 176.000 0.076 0.000 0.981 141 Q CA 1.655 57.465 55.803 0.011 0.000 0.856 141 Q CB -0.260 28.483 28.738 0.007 0.000 0.902 141 Q HN 0.370 nan 8.270 nan 0.000 0.425 142 Y N 1.373 121.651 120.300 -0.037 0.000 2.114 142 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 142 Y C 1.748 177.654 175.900 0.010 0.000 1.143 142 Y CA 1.298 59.393 58.100 -0.008 0.000 1.135 142 Y CB -0.562 37.898 38.460 -0.001 0.000 0.980 142 Y HN 0.007 nan 8.280 nan 0.000 0.499 143 L N 0.343 121.386 121.223 -0.299 0.000 2.043 143 L HA -0.246 4.094 4.340 0.000 0.000 0.212 143 L C 2.640 179.400 176.870 -0.183 0.000 1.075 143 L CA 2.103 56.731 54.840 -0.354 0.000 0.752 143 L CB -0.652 41.291 42.059 -0.194 0.000 0.891 143 L HN 0.314 nan 8.230 nan 0.000 0.432 144 E N 0.750 120.900 120.200 -0.083 0.000 2.150 144 E HA -0.233 4.117 4.350 0.000 0.000 0.193 144 E C 2.367 178.957 176.600 -0.017 0.000 0.985 144 E CA 1.448 57.832 56.400 -0.028 0.000 0.814 144 E CB 0.145 29.844 29.700 -0.001 0.000 0.752 144 E HN 0.456 nan 8.360 nan 0.000 0.466 145 K N 1.214 121.612 120.400 -0.002 0.000 2.211 145 K HA -0.062 4.258 4.320 0.000 0.000 0.203 145 K C 1.857 178.471 176.600 0.023 0.000 1.050 145 K CA 1.249 57.559 56.287 0.039 0.000 0.945 145 K CB -0.509 32.059 32.500 0.113 0.000 0.732 145 K HN 0.080 nan 8.250 nan 0.000 0.451 146 R N -0.845 119.628 120.500 -0.044 0.000 2.515 146 R HA 0.199 4.539 4.340 0.000 0.000 0.294 146 R C 0.679 176.966 176.300 -0.021 0.000 1.021 146 R CA 0.279 56.357 56.100 -0.038 0.000 1.081 146 R CB 0.056 30.284 30.300 -0.119 0.000 1.263 146 R HN 0.537 nan 8.270 nan 0.000 0.557 147 G N 1.783 110.574 108.800 -0.015 0.000 2.305 147 G HA2 -0.276 3.684 3.960 0.000 0.000 0.287 147 G HA3 -0.276 3.684 3.960 0.000 0.000 0.287 147 G C 0.028 174.924 174.900 -0.006 0.000 1.036 147 G CA 0.061 45.158 45.100 -0.004 0.000 0.887 147 G HN 0.271 nan 8.290 nan 0.000 0.505 148 L N 1.871 123.083 121.223 -0.019 0.000 2.268 148 L HA 0.380 4.720 4.340 0.000 0.000 0.289 148 L C 1.408 178.301 176.870 0.038 0.000 1.064 148 L CA -0.178 54.664 54.840 0.002 0.000 0.824 148 L CB 0.914 42.958 42.059 -0.026 0.000 1.202 148 L HN 0.452 nan 8.230 nan 0.000 0.433 149 S N 0.916 116.640 115.700 0.040 0.000 2.580 149 S HA 0.007 4.477 4.470 0.000 0.000 0.266 149 S C 1.159 175.853 174.600 0.157 0.000 1.354 149 S CA -0.207 58.028 58.200 0.057 0.000 1.008 149 S CB 0.468 63.663 63.200 -0.009 0.000 0.898 149 S HN 0.636 nan 8.310 nan 0.000 0.555 150 H N 1.086 120.150 119.070 -0.010 0.000 2.353 150 H HA -0.056 4.500 4.556 0.000 0.000 0.300 150 H C 2.695 178.030 175.328 0.012 0.000 1.090 150 H CA 1.292 57.337 56.048 -0.005 0.000 1.327 150 H CB -0.601 29.154 29.762 -0.011 0.000 1.383 150 H HN 0.922 nan 8.280 nan 0.000 0.508 151 E N 1.481 121.759 120.200 0.131 0.000 2.055 151 E HA -0.209 4.141 4.350 0.000 0.000 0.209 151 E C 2.464 179.125 176.600 0.101 0.000 1.036 151 E CA 1.937 58.383 56.400 0.077 0.000 0.849 151 E CB -1.226 28.493 29.700 0.031 0.000 0.767 151 E HN 0.247 nan 8.360 nan 0.000 0.461 152 V N 1.170 121.163 119.914 0.132 0.000 2.282 152 V HA -0.293 3.827 4.120 0.000 0.000 0.249 152 V C 2.656 178.923 176.094 0.288 0.000 1.057 152 V CA 1.971 64.413 62.300 0.237 0.000 1.032 152 V CB -0.653 31.296 31.823 0.210 0.000 0.645 152 V HN 0.607 nan 8.190 nan 0.000 0.447 153 I N 0.786 121.458 120.570 0.170 0.000 2.145 153 I HA -0.305 3.865 4.170 0.000 0.000 0.244 153 I C 2.689 178.881 176.117 0.124 0.000 1.075 153 I CA 2.312 63.682 61.300 0.116 0.000 1.332 153 I CB -1.760 36.259 38.000 0.031 0.000 1.033 153 I HN 0.359 nan 8.210 nan 0.000 0.410 154 A N 0.624 123.501 122.820 0.096 0.000 1.898 154 A HA -0.216 4.104 4.320 0.000 0.000 0.216 154 A C 2.518 180.127 177.584 0.041 0.000 1.181 154 A CA 1.599 53.671 52.037 0.059 0.000 0.620 154 A CB -0.690 18.336 19.000 0.043 0.000 0.819 154 A HN 0.361 nan 8.150 nan 0.000 0.442 155 R N -1.591 118.925 120.500 0.026 0.000 2.139 155 R HA -0.156 4.184 4.340 0.000 0.000 0.243 155 R C 0.665 176.763 176.300 -0.337 0.000 1.145 155 R CA 2.002 58.001 56.100 -0.169 0.000 0.976 155 R CB -0.311 29.850 30.300 -0.233 0.000 0.866 155 R HN 0.505 nan 8.270 nan 0.000 0.449 156 F N -0.751 119.229 119.950 0.051 0.000 2.661 156 F HA 0.420 4.947 4.527 0.000 0.000 0.306 156 F C 0.864 176.682 175.800 0.029 0.000 1.094 156 F CA 0.152 58.189 58.000 0.062 0.000 1.254 156 F CB 0.785 39.885 39.000 0.166 0.000 1.040 156 F HN 0.084 nan 8.300 nan 0.000 0.562 157 A N 0.899 123.798 122.820 0.132 0.000 2.783 157 A HA -0.275 4.045 4.320 0.000 0.000 0.292 157 A C 0.511 178.121 177.584 0.043 0.000 1.495 157 A CA 0.220 52.298 52.037 0.068 0.000 0.787 157 A CB -2.751 16.273 19.000 0.041 0.000 1.017 157 A HN 0.384 nan 8.150 nan 0.000 0.516 158 I N -0.286 120.290 120.570 0.010 0.000 2.683 158 I HA 0.293 4.463 4.170 0.000 0.000 0.286 158 I C 1.347 177.389 176.117 -0.124 0.000 1.175 158 I CA 1.183 62.380 61.300 -0.172 0.000 1.429 158 I CB 0.641 38.467 38.000 -0.291 0.000 1.371 158 I HN 0.529 nan 8.210 nan 0.000 0.569 159 G N 5.609 114.323 108.800 -0.144 0.000 3.251 159 G HA2 0.674 4.634 3.960 0.000 0.000 0.248 159 G HA3 0.674 4.634 3.960 0.000 0.000 0.248 159 G C -1.764 173.098 174.900 -0.064 0.000 1.320 159 G CA -0.369 44.698 45.100 -0.056 0.000 0.982 159 G HN 0.410 nan 8.290 nan 0.000 0.575 160 F N 0.113 119.922 119.950 -0.235 0.000 2.588 160 F HA 0.667 5.194 4.527 0.000 0.000 0.314 160 F C -0.295 175.317 175.800 -0.313 0.000 1.134 160 F CA -1.079 56.761 58.000 -0.266 0.000 0.961 160 F CB 1.888 40.781 39.000 -0.178 0.000 1.239 160 F HN 0.676 nan 8.300 nan 0.000 0.448 161 A N 7.460 129.598 122.820 -1.138 0.000 2.260 161 A HA 0.684 5.004 4.320 0.000 0.000 0.312 161 A C -2.759 174.218 177.584 -1.011 0.000 1.321 161 A CA -1.698 49.852 52.037 -0.812 0.000 0.928 161 A CB -0.263 18.331 19.000 -0.677 0.000 1.158 161 A HN 0.482 nan 8.150 nan 0.000 0.542 162 P HA 0.174 nan 4.420 nan 0.000 0.271 162 P C -2.412 174.851 177.300 -0.062 0.000 1.233 162 P CA -0.880 62.167 63.100 -0.088 0.000 0.789 162 P CB 0.004 31.810 31.700 0.177 0.000 0.951 163 P HA 0.239 nan 4.420 nan 0.000 0.273 163 P C 0.082 177.345 177.300 -0.062 0.000 1.250 163 P CA 0.544 63.622 63.100 -0.037 0.000 0.793 163 P CB 0.239 31.930 31.700 -0.014 0.000 1.011 164 G N 0.395 109.074 108.800 -0.202 0.000 2.619 164 G HA2 0.022 3.982 3.960 0.000 0.000 0.686 164 G HA3 0.022 3.982 3.960 0.000 0.000 0.686 164 G C -1.175 173.657 174.900 -0.112 0.000 1.256 164 G CA -0.389 44.537 45.100 -0.290 0.000 0.826 164 G HN 0.571 nan 8.290 nan 0.000 0.619 165 W N 0.424 121.774 121.300 0.084 0.000 1.658 165 W HA 0.623 5.283 4.660 0.000 0.000 0.325 165 W C 0.264 176.865 176.519 0.136 0.000 0.833 165 W CA -0.981 56.444 57.345 0.134 0.000 2.665 165 W CB -0.452 29.104 29.460 0.158 0.000 1.615 165 W HN 0.708 nan 8.180 nan 0.000 0.589 166 D N -2.379 118.235 120.400 0.357 0.000 2.530 166 D HA -0.028 4.612 4.640 0.000 0.000 0.290 166 D C 0.966 177.348 176.300 0.137 0.000 1.398 166 D CA -0.121 54.023 54.000 0.240 0.000 0.848 166 D CB -0.827 40.113 40.800 0.234 0.000 1.279 166 D HN -0.110 nan 8.370 nan 0.000 0.483 167 N N 0.997 119.778 118.700 0.136 0.000 2.069 167 N HA -0.100 4.640 4.740 0.000 0.000 0.191 167 N C 1.743 177.194 175.510 -0.099 0.000 1.031 167 N CA 1.411 54.489 53.050 0.046 0.000 0.852 167 N CB 0.140 38.754 38.487 0.212 0.000 1.018 167 N HN 0.112 nan 8.380 nan 0.000 0.423 168 V N 2.098 121.993 119.914 -0.031 0.000 2.446 168 V HA -0.046 4.074 4.120 0.000 0.000 0.244 168 V C 2.352 178.474 176.094 0.047 0.000 1.039 168 V CA 0.557 62.800 62.300 -0.095 0.000 1.045 168 V CB -0.362 31.380 31.823 -0.135 0.000 0.681 168 V HN 0.290 nan 8.190 nan 0.000 0.459 169 L N 1.440 122.699 121.223 0.060 0.000 2.079 169 L HA -0.218 4.122 4.340 0.000 0.000 0.210 169 L C 2.638 179.546 176.870 0.062 0.000 1.081 169 L CA 2.984 57.865 54.840 0.069 0.000 0.752 169 L CB -1.254 40.851 42.059 0.076 0.000 0.896 169 L HN 0.423 nan 8.230 nan 0.000 0.433 170 K N 0.134 120.564 120.400 0.049 0.000 2.026 170 K HA -0.196 4.124 4.320 0.000 0.000 0.208 170 K C 2.111 178.705 176.600 -0.010 0.000 1.048 170 K CA 1.728 58.027 56.287 0.020 0.000 0.929 170 K CB -0.603 31.905 32.500 0.014 0.000 0.713 170 K HN 0.313 nan 8.250 nan 0.000 0.439 171 R N -0.824 119.680 120.500 0.006 0.000 2.051 171 R HA 0.244 4.584 4.340 0.000 0.000 0.225 171 R C 2.116 178.308 176.300 -0.180 0.000 1.155 171 R CA 1.592 57.639 56.100 -0.089 0.000 0.945 171 R CB -0.668 29.637 30.300 0.008 0.000 0.840 171 R HN 0.507 nan 8.270 nan 0.000 0.432 172 F N -1.206 118.663 119.950 -0.135 0.000 2.698 172 F HA 0.301 4.828 4.527 -0.000 0.000 0.295 172 F C 1.915 177.678 175.800 -0.061 0.000 1.124 172 F CA 0.621 58.564 58.000 -0.096 0.000 1.426 172 F CB -0.443 38.491 39.000 -0.110 0.000 1.120 172 F HN 0.124 nan 8.300 nan 0.000 0.583 173 G N -0.314 108.554 108.800 0.113 0.000 3.088 173 G HA2 0.114 4.074 3.960 0.000 0.000 0.212 173 G HA3 0.114 4.074 3.960 0.000 0.000 0.212 173 G C 1.707 176.621 174.900 0.023 0.000 1.173 173 G CA 0.398 45.533 45.100 0.060 0.000 0.779 173 G HN 0.429 nan 8.290 nan 0.000 0.540 174 G N 0.088 108.887 108.800 -0.002 0.000 3.094 174 G HA2 0.051 4.011 3.960 0.000 0.000 0.208 174 G HA3 0.051 4.011 3.960 0.000 0.000 0.208 174 G C 0.314 175.202 174.900 -0.021 0.000 1.189 174 G CA -0.313 44.773 45.100 -0.022 0.000 0.856 174 G HN 0.306 nan 8.290 nan 0.000 0.510 175 N N -0.590 118.106 118.700 -0.006 0.000 2.549 175 N HA 0.238 4.978 4.740 0.000 0.000 0.290 175 N C -2.274 173.241 175.510 0.008 0.000 1.122 175 N CA -1.349 51.699 53.050 -0.003 0.000 0.885 175 N CB 2.524 41.007 38.487 -0.007 0.000 1.455 175 N HN -0.262 nan 8.380 nan 0.000 0.521 176 P HA -0.186 nan 4.420 nan 0.000 0.218 176 P C 0.610 177.918 177.300 0.013 0.000 1.154 176 P CA 1.668 64.774 63.100 0.009 0.000 0.872 176 P CB 0.565 32.269 31.700 0.006 0.000 0.790 177 E N -0.806 119.402 120.200 0.013 0.000 2.007 177 E HA -0.193 4.157 4.350 0.000 0.000 0.194 177 E C 1.901 178.515 176.600 0.022 0.000 0.999 177 E CA 1.219 57.629 56.400 0.016 0.000 0.811 177 E CB -0.789 28.920 29.700 0.015 0.000 0.762 177 E HN 0.242 nan 8.360 nan 0.000 0.450 178 N N 1.179 119.895 118.700 0.027 0.000 2.037 178 N HA -0.264 4.476 4.740 0.000 0.000 0.196 178 N C 1.690 177.224 175.510 0.041 0.000 1.034 178 N CA 1.503 54.578 53.050 0.042 0.000 0.861 178 N CB -0.618 37.901 38.487 0.053 0.000 1.039 178 N HN 0.167 nan 8.380 nan 0.000 0.427 179 R N 0.832 121.353 120.500 0.035 0.000 2.143 179 R HA -0.290 4.050 4.340 0.000 0.000 0.239 179 R C 2.179 178.490 176.300 0.019 0.000 1.126 179 R CA 2.327 58.443 56.100 0.028 0.000 0.927 179 R CB -0.405 29.907 30.300 0.020 0.000 0.860 179 R HN 0.211 nan 8.270 nan 0.000 0.433 180 Q N 0.554 120.364 119.800 0.017 0.000 2.096 180 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 180 Q C 1.883 177.892 176.000 0.016 0.000 0.982 180 Q CA 2.692 58.503 55.803 0.014 0.000 0.850 180 Q CB -0.207 28.539 28.738 0.013 0.000 0.901 180 Q HN 0.484 nan 8.270 nan 0.000 0.422 181 S N -0.149 115.563 115.700 0.019 0.000 2.423 181 S HA -0.060 4.410 4.470 0.000 0.000 0.231 181 S C 1.795 176.406 174.600 0.018 0.000 1.014 181 S CA 1.083 59.294 58.200 0.018 0.000 0.965 181 S CB -0.190 63.023 63.200 0.021 0.000 0.785 181 S HN 0.358 nan 8.310 nan 0.000 0.495 182 L N 0.777 122.013 121.223 0.021 0.000 2.131 182 L HA 0.086 4.426 4.340 0.000 0.000 0.206 182 L C 2.117 178.999 176.870 0.019 0.000 1.087 182 L CA 0.761 55.612 54.840 0.018 0.000 0.767 182 L CB -0.455 41.613 42.059 0.015 0.000 0.917 182 L HN 0.265 nan 8.230 nan 0.000 0.441 183 I N 0.098 120.675 120.570 0.012 0.000 2.208 183 I HA -0.308 3.863 4.170 0.000 0.000 0.245 183 I C 1.649 177.778 176.117 0.020 0.000 1.097 183 I CA 1.503 62.806 61.300 0.005 0.000 1.363 183 I CB -0.447 37.552 38.000 -0.002 0.000 1.051 183 I HN 0.251 nan 8.210 nan 0.000 0.413 184 D N 1.033 121.447 120.400 0.023 0.000 2.269 184 D HA -0.045 4.595 4.640 0.000 0.000 0.208 184 D C 2.057 178.386 176.300 0.048 0.000 0.963 184 D CA 1.015 55.033 54.000 0.031 0.000 0.864 184 D CB -0.074 40.740 40.800 0.023 0.000 0.936 184 D HN 0.337 nan 8.370 nan 0.000 0.505 185 A N 0.198 123.047 122.820 0.049 0.000 2.167 185 A HA 0.464 4.784 4.320 0.000 0.000 0.214 185 A C 1.384 179.039 177.584 0.119 0.000 1.151 185 A CA 0.852 52.933 52.037 0.073 0.000 0.735 185 A CB -0.559 18.470 19.000 0.048 0.000 0.802 185 A HN 0.294 nan 8.150 nan 0.000 0.467 189 V N -0.723 118.977 119.914 -0.357 0.000 3.114 189 V HA 0.626 4.746 4.120 0.000 0.000 0.308 189 V C -0.639 175.272 176.094 -0.305 0.000 1.168 189 V CA -0.649 61.431 62.300 -0.366 0.000 1.015 189 V CB 2.426 33.935 31.823 -0.523 0.000 1.050 189 V HN 0.754 nan 8.190 nan 0.000 0.433 190 T N 3.737 118.226 114.554 -0.109 0.000 2.758 190 T HA 0.344 4.694 4.350 0.000 0.000 0.285 190 T C -0.018 174.737 174.700 0.091 0.000 0.981 190 T CA -0.522 61.582 62.100 0.006 0.000 0.965 190 T CB 0.542 69.410 68.868 0.000 0.000 0.927 190 T HN 0.873 nan 8.240 nan 0.000 0.448 191 N N 2.152 120.945 118.700 0.155 0.000 2.408 191 N HA 0.058 4.798 4.740 0.000 0.000 0.260 191 N C -0.672 174.853 175.510 0.026 0.000 1.242 191 N CA -0.524 52.586 53.050 0.100 0.000 0.959 191 N CB 0.672 39.154 38.487 -0.007 0.000 1.201 191 N HN 0.361 nan 8.380 nan 0.000 0.511 192 D N -0.101 120.299 120.400 0.000 0.000 2.801 192 D HA 0.159 4.799 4.640 0.000 0.000 0.232 192 D C 0.229 176.517 176.300 -0.019 0.000 1.128 192 D CA 0.448 54.443 54.000 -0.007 0.000 1.003 192 D CB -0.238 40.557 40.800 -0.009 0.000 1.110 192 D HN 0.760 nan 8.370 nan 0.000 0.477 193 Q N -0.868 118.920 119.800 -0.019 0.000 1.753 193 Q HA 0.389 4.730 4.340 0.000 0.000 0.170 193 Q C 1.171 177.161 176.000 -0.017 0.000 0.799 193 Q CA 0.354 56.142 55.803 -0.024 0.000 0.842 193 Q CB -0.405 28.307 28.738 -0.043 0.000 1.238 193 Q HN 0.355 nan 8.270 nan 0.000 0.381 194 G N 0.351 109.147 108.800 -0.007 0.000 2.304 194 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 194 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 194 G C 0.668 175.568 174.900 0.001 0.000 1.014 194 G CA 0.625 45.724 45.100 -0.003 0.000 0.619 194 G HN 0.702 nan 8.290 nan 0.000 0.525 195 R N 0.714 121.212 120.500 -0.003 0.000 2.546 195 R HA 0.839 5.179 4.340 0.000 0.000 0.266 195 R C 0.460 176.782 176.300 0.037 0.000 1.086 195 R CA 0.145 56.248 56.100 0.004 0.000 1.160 195 R CB 1.011 31.298 30.300 -0.022 0.000 1.138 195 R HN 0.240 nan 8.270 nan 0.000 0.567 196 S N -0.756 114.976 115.700 0.054 0.000 2.709 196 S HA 0.798 5.268 4.470 0.000 0.000 0.302 196 S C -1.610 173.090 174.600 0.166 0.000 1.127 196 S CA -0.696 57.554 58.200 0.083 0.000 0.905 196 S CB 1.361 64.563 63.200 0.002 0.000 1.151 196 S HN 0.546 nan 8.310 nan 0.000 0.510 197 Y N -1.576 118.696 120.300 -0.046 0.000 2.677 197 Y HA 0.562 5.112 4.550 0.000 0.000 0.334 197 Y C -1.616 174.323 175.900 0.065 0.000 1.196 197 Y CA -1.395 56.697 58.100 -0.012 0.000 1.059 197 Y CB -0.117 38.258 38.460 -0.141 0.000 1.315 197 Y HN 0.402 nan 8.280 nan 0.000 0.455 198 D N 1.460 121.996 120.400 0.225 0.000 2.488 198 D HA 0.131 4.771 4.640 0.000 0.000 0.238 198 D C 0.724 177.079 176.300 0.092 0.000 1.138 198 D CA 0.314 54.412 54.000 0.163 0.000 0.873 198 D CB 1.085 42.042 40.800 0.262 0.000 1.183 198 D HN 0.692 nan 8.370 nan 0.000 0.458 199 R N 1.491 122.019 120.500 0.046 0.000 2.189 199 R HA 0.108 4.448 4.340 0.000 0.000 0.203 199 R C -0.048 176.196 176.300 -0.093 0.000 1.012 199 R CA 0.264 56.338 56.100 -0.043 0.000 1.015 199 R CB 0.280 30.553 30.300 -0.044 0.000 0.938 199 R HN 0.283 nan 8.270 nan 0.000 0.472 200 F N 1.606 121.544 119.950 -0.019 0.000 2.332 200 F HA 0.451 4.978 4.527 0.000 0.000 0.368 200 F C -0.353 175.390 175.800 -0.094 0.000 1.110 200 F CA -0.567 57.383 58.000 -0.083 0.000 1.087 200 F CB 1.338 40.222 39.000 -0.195 0.000 1.235 200 F HN -0.223 nan 8.300 nan 0.000 0.470 201 R N 1.749 122.257 120.500 0.013 0.000 2.628 201 R HA 0.428 4.768 4.340 0.000 0.000 0.288 201 R C -0.528 175.684 176.300 -0.146 0.000 0.980 201 R CA -1.173 54.900 56.100 -0.044 0.000 0.891 201 R CB 1.728 32.048 30.300 0.034 0.000 1.188 201 R HN 0.602 nan 8.270 nan 0.000 0.450 202 E N 1.458 121.492 120.200 -0.276 0.000 2.228 202 E HA -0.270 4.080 4.350 0.000 0.000 0.213 202 E C -1.024 175.452 176.600 -0.207 0.000 1.282 202 E CA 0.863 57.114 56.400 -0.250 0.000 0.707 202 E CB -0.773 28.908 29.700 -0.031 0.000 1.150 202 E HN 0.419 nan 8.360 nan 0.000 0.362 203 R N -0.547 119.714 120.500 -0.399 0.000 2.621 203 R HA 0.475 4.815 4.340 0.000 0.000 0.284 203 R C -0.106 176.086 176.300 -0.180 0.000 0.998 203 R CA -0.936 55.069 56.100 -0.159 0.000 0.895 203 R CB 1.838 32.106 30.300 -0.053 0.000 1.195 203 R HN -0.084 nan 8.270 nan 0.000 0.450 207 P HA 0.399 nan 4.420 nan 0.000 0.275 207 P C -0.479 176.732 177.300 -0.149 0.000 1.228 207 P CA -0.066 62.864 63.100 -0.283 0.000 0.786 207 P CB 1.764 33.314 31.700 -0.250 0.000 0.927 208 I N 2.892 123.239 120.570 -0.371 0.000 2.362 208 I HA 0.409 4.579 4.170 0.000 0.000 0.289 208 I C 0.781 176.719 176.117 -0.298 0.000 0.994 208 I CA -0.649 60.531 61.300 -0.201 0.000 1.158 208 I CB 1.458 39.321 38.000 -0.229 0.000 1.315 208 I HN 0.149 nan 8.210 nan 0.000 0.451 209 R N 3.745 124.108 120.500 -0.228 0.000 2.637 209 R HA 0.379 4.719 4.340 0.000 0.000 0.291 209 R C -0.858 175.337 176.300 -0.175 0.000 0.963 209 R CA -0.962 54.965 56.100 -0.287 0.000 0.901 209 R CB 1.811 31.805 30.300 -0.511 0.000 1.160 209 R HN 0.630 nan 8.270 nan 0.000 0.457 210 D N 1.141 121.472 120.400 -0.115 0.000 2.414 210 D HA 0.013 4.653 4.640 0.000 0.000 0.259 210 D C 0.742 177.059 176.300 0.028 0.000 1.269 210 D CA -0.463 53.540 54.000 0.006 0.000 1.028 210 D CB 0.602 41.443 40.800 0.067 0.000 1.093 210 D HN 0.264 nan 8.370 nan 0.000 0.545 211 K N -1.024 119.434 120.400 0.097 0.000 2.077 211 K HA -0.185 4.135 4.320 0.000 0.000 0.213 211 K C 1.741 178.443 176.600 0.169 0.000 1.051 211 K CA 1.245 57.617 56.287 0.141 0.000 0.929 211 K CB 0.038 32.594 32.500 0.093 0.000 0.715 211 K HN 0.239 nan 8.250 nan 0.000 0.451 212 R N -0.854 119.692 120.500 0.076 0.000 2.323 212 R HA 0.007 4.347 4.340 0.000 0.000 0.198 212 R C 1.342 177.637 176.300 -0.008 0.000 0.988 212 R CA 0.870 57.001 56.100 0.052 0.000 1.041 212 R CB 0.057 30.357 30.300 -0.001 0.000 0.926 212 R HN 0.620 nan 8.270 nan 0.000 0.476 213 G N 1.644 110.324 108.800 -0.200 0.000 2.225 213 G HA2 -0.347 3.613 3.960 0.000 0.000 0.254 213 G HA3 -0.347 3.613 3.960 0.000 0.000 0.254 213 G C 0.110 174.741 174.900 -0.448 0.000 0.988 213 G CA 0.304 44.988 45.100 -0.693 0.000 0.625 213 G HN 0.473 nan 8.290 nan 0.000 0.527 214 R N 0.625 121.000 120.500 -0.208 0.000 2.491 214 R HA 0.552 4.892 4.340 0.000 0.000 0.283 214 R C 0.212 176.431 176.300 -0.135 0.000 1.072 214 R CA -0.563 55.473 56.100 -0.106 0.000 1.048 214 R CB 1.261 31.580 30.300 0.031 0.000 0.983 214 R HN 0.099 nan 8.270 nan 0.000 0.450 215 V N 4.929 124.747 119.914 -0.159 0.000 2.655 215 V HA -0.021 4.099 4.120 0.000 0.000 0.300 215 V C 1.430 177.364 176.094 -0.267 0.000 1.044 215 V CA 0.420 62.553 62.300 -0.278 0.000 1.095 215 V CB 0.449 32.088 31.823 -0.305 0.000 0.952 215 V HN 0.933 nan 8.190 nan 0.000 0.485 216 I N 1.139 121.466 120.570 -0.405 0.000 4.557 216 I HA 0.724 4.894 4.170 0.000 0.000 0.333 216 I C 0.583 176.295 176.117 -0.675 0.000 1.332 216 I CA 0.130 61.190 61.300 -0.400 0.000 1.240 216 I CB 0.860 38.723 38.000 -0.229 0.000 1.312 216 I HN 0.660 nan 8.210 nan 0.000 0.457 217 G N 0.776 109.025 108.800 -0.919 0.000 2.506 217 G HA2 0.598 4.558 3.960 0.000 0.000 0.292 217 G HA3 0.598 4.558 3.960 0.000 0.000 0.292 217 G C -2.037 172.284 174.900 -0.965 0.000 1.425 217 G CA -0.512 43.980 45.100 -1.014 0.000 0.788 217 G HN 0.018 nan 8.290 nan 0.000 0.490 218 F N -0.742 119.004 119.950 -0.340 0.000 2.599 218 F HA 0.762 5.289 4.527 0.000 0.000 0.311 218 F C 0.560 176.324 175.800 -0.059 0.000 1.076 218 F CA -0.520 57.327 58.000 -0.255 0.000 0.937 218 F CB 3.009 41.709 39.000 -0.499 0.000 1.282 218 F HN 0.755 nan 8.300 nan 0.000 0.460 219 G N 0.123 109.054 108.800 0.219 0.000 2.683 219 G HA2 0.571 4.531 3.960 0.000 0.000 0.299 219 G HA3 0.571 4.531 3.960 0.000 0.000 0.299 219 G C -1.252 173.876 174.900 0.379 0.000 1.432 219 G CA -0.876 44.427 45.100 0.339 0.000 0.978 219 G HN 0.926 nan 8.290 nan 0.000 0.513 220 G N 1.141 110.271 108.800 0.550 0.000 2.609 220 G HA2 0.594 4.554 3.960 0.000 0.000 0.308 220 G HA3 0.594 4.554 3.960 0.000 0.000 0.308 220 G C -0.575 174.517 174.900 0.319 0.000 1.369 220 G CA -0.830 44.535 45.100 0.442 0.000 0.958 220 G HN 0.718 nan 8.290 nan 0.000 0.499 221 R N 2.418 123.079 120.500 0.269 0.000 2.474 221 R HA 0.625 4.965 4.340 0.000 0.000 0.295 221 R C -0.254 176.019 176.300 -0.045 0.000 0.980 221 R CA -0.482 55.592 56.100 -0.044 0.000 0.934 221 R CB 1.388 31.629 30.300 -0.098 0.000 1.101 221 R HN 0.285 nan 8.270 nan 0.000 0.469 222 V N 4.897 124.716 119.914 -0.157 0.000 3.083 222 V HA 0.092 4.212 4.120 0.000 0.000 0.306 222 V C 1.055 177.066 176.094 -0.139 0.000 1.077 222 V CA -0.297 61.936 62.300 -0.111 0.000 1.073 222 V CB 1.357 33.107 31.823 -0.122 0.000 1.081 222 V HN 0.800 nan 8.190 nan 0.000 0.474 223 L N 1.335 122.501 121.223 -0.095 0.000 2.262 223 L HA 0.324 4.664 4.340 0.000 0.000 0.197 223 L C 2.027 178.790 176.870 -0.179 0.000 1.073 223 L CA 1.749 56.498 54.840 -0.152 0.000 0.800 223 L CB -0.883 41.157 42.059 -0.032 0.000 0.987 223 L HN 0.835 nan 8.230 nan 0.000 0.470 224 G N 0.469 109.205 108.800 -0.107 0.000 2.961 224 G HA2 -0.112 3.848 3.960 0.000 0.000 0.150 224 G HA3 -0.112 3.848 3.960 0.000 0.000 0.150 224 G C 0.566 175.407 174.900 -0.099 0.000 1.864 224 G CA 0.525 45.570 45.100 -0.092 0.000 0.992 224 G HN 0.430 nan 8.290 nan 0.000 0.458 225 N N 0.389 119.046 118.700 -0.071 0.000 2.365 225 N HA 0.130 4.870 4.740 0.000 0.000 0.257 225 N C -0.945 174.533 175.510 -0.053 0.000 1.287 225 N CA -0.303 52.710 53.050 -0.062 0.000 0.882 225 N CB 0.703 39.163 38.487 -0.045 0.000 1.250 225 N HN 0.120 nan 8.380 nan 0.000 0.507 226 D N 0.880 121.244 120.400 -0.061 0.000 2.339 226 D HA 0.192 4.832 4.640 0.000 0.000 0.245 226 D C -0.426 175.840 176.300 -0.056 0.000 1.115 226 D CA 0.571 54.541 54.000 -0.050 0.000 0.917 226 D CB 1.837 42.607 40.800 -0.049 0.000 1.192 226 D HN 0.022 nan 8.370 nan 0.000 0.428 227 T N 0.850 115.380 114.554 -0.039 0.000 2.887 227 T HA 0.566 4.916 4.350 0.000 0.000 0.288 227 T C -2.447 172.234 174.700 -0.031 0.000 1.021 227 T CA -1.502 60.578 62.100 -0.033 0.000 1.000 227 T CB 1.275 70.133 68.868 -0.016 0.000 1.034 227 T HN 0.114 nan 8.240 nan 0.000 0.467 228 P HA 0.399 nan 4.420 nan 0.000 0.278 228 P C 0.636 177.910 177.300 -0.043 0.000 1.238 228 P CA -0.610 62.485 63.100 -0.009 0.000 0.794 228 P CB 0.800 32.513 31.700 0.021 0.000 0.955 229 K N 0.528 120.905 120.400 -0.039 0.000 2.113 229 K HA -0.141 4.179 4.320 0.000 0.000 0.208 229 K C -0.159 176.155 176.600 -0.477 0.000 1.047 229 K CA 1.498 57.650 56.287 -0.225 0.000 0.928 229 K CB -0.108 32.343 32.500 -0.082 0.000 0.716 229 K HN 0.462 nan 8.250 nan 0.000 0.446 230 Y N -1.075 119.230 120.300 0.010 0.000 2.545 230 Y HA 0.505 5.055 4.550 0.000 0.000 0.348 230 Y C -0.908 175.024 175.900 0.054 0.000 1.002 230 Y CA -1.321 56.812 58.100 0.055 0.000 1.039 230 Y CB 1.757 40.217 38.460 -0.001 0.000 1.271 230 Y HN -0.179 nan 8.280 nan 0.000 0.467 231 L N 3.294 124.678 121.223 0.268 0.000 2.464 231 L HA 0.579 4.919 4.340 0.000 0.000 0.266 231 L C -1.708 175.394 176.870 0.386 0.000 0.965 231 L CA -0.598 54.340 54.840 0.163 0.000 0.833 231 L CB 1.647 43.614 42.059 -0.153 0.000 1.296 231 L HN 0.655 nan 8.230 nan 0.000 0.405 232 N N 2.380 121.284 118.700 0.341 0.000 2.314 232 N HA 0.453 5.193 4.740 0.000 0.000 0.304 232 N C -0.850 174.943 175.510 0.471 0.000 1.073 232 N CA -0.647 52.667 53.050 0.439 0.000 0.822 232 N CB 2.036 40.726 38.487 0.339 0.000 1.280 232 N HN 0.568 nan 8.380 nan 0.000 0.489 233 S N 2.187 118.200 115.700 0.522 0.000 2.568 233 S HA 0.180 4.650 4.470 0.000 0.000 0.282 233 S C -1.659 173.189 174.600 0.413 0.000 1.338 233 S CA -0.540 57.931 58.200 0.452 0.000 1.045 233 S CB 0.371 63.754 63.200 0.306 0.000 0.873 233 S HN 0.478 nan 8.310 nan 0.000 0.516 234 P HA 0.216 nan 4.420 nan 0.000 0.318 234 P C -0.567 176.848 177.300 0.192 0.000 1.309 234 P CA -0.531 62.690 63.100 0.202 0.000 0.736 234 P CB 0.487 32.269 31.700 0.137 0.000 1.440 235 E N -0.690 119.551 120.200 0.067 0.000 2.227 235 E HA 0.343 4.693 4.350 0.000 0.000 0.282 235 E C 0.038 176.636 176.600 -0.004 0.000 1.015 235 E CA -0.126 56.259 56.400 -0.025 0.000 0.823 235 E CB 0.941 30.621 29.700 -0.034 0.000 1.081 235 E HN 0.474 nan 8.360 nan 0.000 0.396 236 T N -1.745 112.772 114.554 -0.062 0.000 2.742 236 T HA 0.344 4.694 4.350 0.000 0.000 0.282 236 T C 0.489 175.075 174.700 -0.191 0.000 1.025 236 T CA -0.217 61.845 62.100 -0.064 0.000 1.020 236 T CB 1.105 69.968 68.868 -0.009 0.000 1.317 236 T HN 0.307 nan 8.240 nan 0.000 0.538 237 D N -0.241 120.096 120.400 -0.105 0.000 2.344 237 D HA 0.424 5.064 4.640 0.000 0.000 0.242 237 D C 1.276 177.511 176.300 -0.109 0.000 1.159 237 D CA 0.512 54.465 54.000 -0.077 0.000 0.859 237 D CB -0.961 39.839 40.800 0.000 0.000 0.925 237 D HN 0.865 nan 8.370 nan 0.000 0.510 238 I N -6.181 114.279 120.570 -0.183 0.000 4.276 238 I HA 0.506 4.676 4.170 0.000 0.000 0.343 238 I C -0.624 175.466 176.117 -0.045 0.000 1.345 238 I CA -0.527 60.657 61.300 -0.194 0.000 1.156 238 I CB 0.815 38.492 38.000 -0.538 0.000 1.682 238 I HN 0.010 nan 8.210 nan 0.000 0.615 239 F N 3.343 123.092 119.950 -0.335 0.000 3.152 239 F HA 0.506 5.033 4.527 -0.000 0.000 0.367 239 F C -1.690 173.919 175.800 -0.319 0.000 1.272 239 F CA -0.501 57.358 58.000 -0.235 0.000 1.172 239 F CB 0.907 39.816 39.000 -0.150 0.000 1.552 239 F HN 0.028 nan 8.300 nan 0.000 0.616 240 H N 6.152 125.083 119.070 -0.231 0.000 2.691 240 H HA 0.311 4.867 4.556 0.000 0.000 0.281 240 H C -0.120 174.971 175.328 -0.395 0.000 1.121 240 H CA -0.583 55.276 56.048 -0.315 0.000 1.254 240 H CB 1.191 30.880 29.762 -0.122 0.000 1.390 240 H HN 0.495 nan 8.280 nan 0.000 0.491 241 K N 0.228 120.293 120.400 -0.559 0.000 2.397 241 K HA 0.121 4.441 4.320 0.000 0.000 0.265 241 K C 1.181 177.720 176.600 -0.101 0.000 0.982 241 K CA 0.664 56.766 56.287 -0.309 0.000 0.931 241 K CB 0.630 32.969 32.500 -0.267 0.000 0.943 241 K HN 0.815 nan 8.250 nan 0.000 0.501 242 G N 1.040 109.857 108.800 0.028 0.000 2.304 242 G HA2 -0.358 3.602 3.960 0.000 0.000 0.252 242 G HA3 -0.358 3.602 3.960 0.000 0.000 0.252 242 G C 0.997 175.547 174.900 -0.583 0.000 1.014 242 G CA 0.662 45.396 45.100 -0.610 0.000 0.619 242 G HN 0.641 nan 8.290 nan 0.000 0.525 243 R N -0.094 120.351 120.500 -0.091 0.000 2.508 243 R HA 0.288 4.628 4.340 0.000 0.000 0.300 243 R C -0.072 176.326 176.300 0.163 0.000 0.970 243 R CA 0.111 56.225 56.100 0.024 0.000 1.102 243 R CB 0.180 30.505 30.300 0.041 0.000 1.246 243 R HN 0.352 nan 8.270 nan 0.000 0.539 244 Q N 0.371 120.327 119.800 0.261 0.000 2.421 244 Q HA 0.413 4.753 4.340 0.000 0.000 0.280 244 Q C -1.345 174.806 176.000 0.253 0.000 1.085 244 Q CA -0.671 55.296 55.803 0.274 0.000 0.807 244 Q CB 2.829 31.783 28.738 0.361 0.000 1.405 244 Q HN 0.096 nan 8.270 nan 0.000 0.419 245 L N 1.724 123.048 121.223 0.168 0.000 2.406 245 L HA 0.400 4.740 4.340 0.000 0.000 0.272 245 L C -0.860 176.098 176.870 0.146 0.000 0.980 245 L CA -1.020 53.871 54.840 0.085 0.000 0.831 245 L CB 1.576 43.640 42.059 0.007 0.000 1.253 245 L HN 0.590 nan 8.230 nan 0.000 0.406 246 Y N 2.643 122.995 120.300 0.086 0.000 2.511 246 Y HA 0.336 4.886 4.550 0.000 0.000 0.332 246 Y C 1.297 177.290 175.900 0.155 0.000 1.177 246 Y CA 1.495 59.680 58.100 0.141 0.000 1.422 246 Y CB 1.107 39.670 38.460 0.171 0.000 1.271 246 Y HN 0.811 nan 8.280 nan 0.000 0.550 247 G N 4.533 113.110 108.800 -0.371 0.000 2.179 247 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 247 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 247 G C 0.909 175.801 174.900 -0.012 0.000 0.977 247 G CA 0.453 45.502 45.100 -0.085 0.000 0.641 247 G HN 0.742 nan 8.290 nan 0.000 0.533 248 L N -0.865 120.361 121.223 0.004 0.000 2.005 248 L HA 0.020 4.360 4.340 0.000 0.000 0.207 248 L C 2.467 179.341 176.870 0.006 0.000 1.072 248 L CA 2.420 57.270 54.840 0.017 0.000 0.744 248 L CB -0.464 41.619 42.059 0.040 0.000 0.895 248 L HN 0.449 nan 8.230 nan 0.000 0.433 249 Y N 1.614 121.860 120.300 -0.089 0.000 2.030 249 Y HA -0.358 4.193 4.550 0.000 0.000 0.274 249 Y C 2.618 178.440 175.900 -0.131 0.000 1.153 249 Y CA 2.349 60.389 58.100 -0.100 0.000 1.115 249 Y CB -0.489 37.901 38.460 -0.116 0.000 0.969 249 Y HN 0.343 nan 8.280 nan 0.000 0.488 250 E N 0.537 120.582 120.200 -0.258 0.000 2.209 250 E HA -0.226 4.124 4.350 0.000 0.000 0.196 250 E C 2.229 178.640 176.600 -0.315 0.000 0.993 250 E CA 1.259 57.408 56.400 -0.419 0.000 0.819 250 E CB -0.853 28.540 29.700 -0.512 0.000 0.745 250 E HN 0.617 nan 8.360 nan 0.000 0.477 251 A N 1.544 124.254 122.820 -0.184 0.000 1.898 251 A HA -0.098 4.222 4.320 0.000 0.000 0.214 251 A C 2.071 179.585 177.584 -0.116 0.000 1.183 251 A CA 0.696 52.677 52.037 -0.093 0.000 0.622 251 A CB -0.302 18.693 19.000 -0.009 0.000 0.824 251 A HN 0.149 nan 8.150 nan 0.000 0.444 252 Q N -0.490 119.218 119.800 -0.153 0.000 2.515 252 Q HA -0.038 4.302 4.340 0.000 0.000 0.214 252 Q C 1.371 177.245 176.000 -0.210 0.000 0.971 252 Q CA 0.263 55.980 55.803 -0.142 0.000 0.952 252 Q CB 0.114 28.789 28.738 -0.105 0.000 0.999 252 Q HN 0.562 nan 8.270 nan 0.000 0.524 253 Q N 0.067 119.694 119.800 -0.288 0.000 2.226 253 Q HA -0.056 4.285 4.340 0.000 0.000 0.199 253 Q C 1.212 177.108 176.000 -0.174 0.000 0.945 253 Q CA 0.868 56.492 55.803 -0.298 0.000 0.861 253 Q CB 0.321 28.807 28.738 -0.420 0.000 0.953 253 Q HN 0.403 nan 8.270 nan 0.000 0.490 254 D N 0.891 121.208 120.400 -0.138 0.000 2.091 254 D HA -0.027 4.613 4.640 0.000 0.000 0.199 254 D C 0.191 176.455 176.300 -0.061 0.000 0.980 254 D CA 0.838 54.789 54.000 -0.081 0.000 0.831 254 D CB 0.090 40.860 40.800 -0.049 0.000 0.987 254 D HN 0.238 nan 8.370 nan 0.000 0.460 255 N N -0.636 118.030 118.700 -0.057 0.000 2.296 255 N HA 0.414 5.154 4.740 0.000 0.000 0.294 255 N C 0.006 175.484 175.510 -0.053 0.000 1.033 255 N CA -0.358 52.666 53.050 -0.044 0.000 0.839 255 N CB 2.579 41.049 38.487 -0.028 0.000 1.395 255 N HN -0.112 nan 8.380 nan 0.000 0.479 256 A N 1.472 124.265 122.820 -0.046 0.000 2.119 256 A HA 0.069 4.389 4.320 0.000 0.000 0.217 256 A C 0.911 178.477 177.584 -0.030 0.000 1.153 256 A CA 1.425 53.436 52.037 -0.043 0.000 0.692 256 A CB -0.239 18.741 19.000 -0.032 0.000 0.799 256 A HN 0.774 nan 8.150 nan 0.000 0.458 257 E N 0.684 120.868 120.200 -0.028 0.000 2.761 257 E HA 0.526 4.876 4.350 0.000 0.000 0.266 257 E C -3.114 173.467 176.600 -0.031 0.000 1.097 257 E CA -1.879 54.508 56.400 -0.023 0.000 0.773 257 E CB -0.029 29.663 29.700 -0.013 0.000 1.453 257 E HN 0.289 nan 8.360 nan 0.000 0.388 258 P HA 0.121 nan 4.420 nan 0.000 0.267 258 P C 0.606 177.857 177.300 -0.082 0.000 1.200 258 P CA -0.394 62.673 63.100 -0.056 0.000 0.772 258 P CB 0.862 32.536 31.700 -0.044 0.000 0.855 259 N N 1.797 120.431 118.700 -0.111 0.000 2.205 259 N HA -0.121 4.619 4.740 0.000 0.000 0.186 259 N C 0.678 176.103 175.510 -0.142 0.000 1.015 259 N CA 1.231 54.214 53.050 -0.112 0.000 0.862 259 N CB 0.012 38.423 38.487 -0.126 0.000 0.986 259 N HN 0.579 nan 8.380 nan 0.000 0.429 260 R N -1.198 119.164 120.500 -0.229 0.000 2.716 260 R HA 0.565 4.905 4.340 0.000 0.000 0.271 260 R C -1.565 174.587 176.300 -0.247 0.000 1.028 260 R CA -0.714 55.239 56.100 -0.244 0.000 0.883 260 R CB 1.138 31.257 30.300 -0.301 0.000 1.250 260 R HN -0.171 nan 8.270 nan 0.000 0.465 261 L N 1.666 122.801 121.223 -0.146 0.000 2.408 261 L HA 0.525 4.865 4.340 0.000 0.000 0.268 261 L C -1.281 175.599 176.870 0.017 0.000 0.986 261 L CA -1.323 53.507 54.840 -0.016 0.000 0.820 261 L CB 2.232 44.246 42.059 -0.075 0.000 1.303 261 L HN 0.506 nan 8.230 nan 0.000 0.411 262 L N 3.635 124.957 121.223 0.165 0.000 2.296 262 L HA 0.557 4.897 4.340 0.000 0.000 0.286 262 L C -0.703 176.156 176.870 -0.020 0.000 1.023 262 L CA -0.248 54.643 54.840 0.085 0.000 0.812 262 L CB 1.793 43.972 42.059 0.201 0.000 1.223 262 L HN 0.277 nan 8.230 nan 0.000 0.421 263 V N 6.412 126.259 119.914 -0.113 0.000 2.318 263 V HA 0.434 4.554 4.120 0.000 0.000 0.271 263 V C 0.165 176.127 176.094 -0.220 0.000 1.030 263 V CA -0.525 61.675 62.300 -0.166 0.000 0.844 263 V CB 1.075 32.770 31.823 -0.213 0.000 1.015 263 V HN 0.648 nan 8.190 nan 0.000 0.460 264 V N 1.737 121.545 119.914 -0.176 0.000 3.096 264 V HA 0.538 4.658 4.120 0.000 0.000 0.319 264 V C 1.185 177.134 176.094 -0.242 0.000 1.082 264 V CA -0.367 61.810 62.300 -0.205 0.000 1.022 264 V CB 1.732 33.470 31.823 -0.141 0.000 1.103 264 V HN 0.735 nan 8.190 nan 0.000 0.455 265 E N 1.600 121.644 120.200 -0.259 0.000 2.005 265 E HA 0.063 4.413 4.350 0.000 0.000 0.198 265 E C 0.958 177.380 176.600 -0.296 0.000 1.010 265 E CA 1.494 57.735 56.400 -0.265 0.000 0.825 265 E CB -0.381 29.173 29.700 -0.243 0.000 0.769 265 E HN 0.999 nan 8.360 nan 0.000 0.456 266 G N -1.446 107.132 108.800 -0.370 0.000 2.568 266 G HA2 0.405 4.365 3.960 0.000 0.000 0.313 266 G HA3 0.405 4.365 3.960 0.000 0.000 0.313 266 G C -0.857 173.737 174.900 -0.509 0.000 1.227 266 G CA -0.359 44.405 45.100 -0.561 0.000 0.979 266 G HN 0.305 nan 8.290 nan 0.000 0.486 270 V N 1.671 121.535 119.914 -0.084 0.000 2.332 270 V HA -0.200 3.920 4.120 0.000 0.000 0.248 270 V C 2.545 178.610 176.094 -0.048 0.000 1.055 270 V CA 1.730 64.039 62.300 0.014 0.000 1.038 270 V CB -0.395 31.576 31.823 0.247 0.000 0.651 270 V HN 0.079 nan 8.190 nan 0.000 0.450 271 V N 0.087 119.894 119.914 -0.178 0.000 2.307 271 V HA -0.205 3.915 4.120 0.000 0.000 0.245 271 V C 2.695 178.744 176.094 -0.074 0.000 1.045 271 V CA 1.825 63.963 62.300 -0.271 0.000 1.024 271 V CB -1.169 30.498 31.823 -0.259 0.000 0.651 271 V HN 0.545 nan 8.190 nan 0.000 0.449 272 A N 0.231 123.008 122.820 -0.072 0.000 1.859 272 A HA -0.225 4.096 4.320 0.000 0.000 0.217 272 A C 2.225 179.789 177.584 -0.034 0.000 1.198 272 A CA 2.208 54.217 52.037 -0.046 0.000 0.629 272 A CB -0.750 18.180 19.000 -0.117 0.000 0.830 272 A HN 0.492 nan 8.150 nan 0.000 0.446 273 L N -0.795 120.347 121.223 -0.134 0.000 2.042 273 L HA -0.247 4.093 4.340 0.000 0.000 0.210 273 L C 3.100 179.950 176.870 -0.035 0.000 1.076 273 L CA 1.130 55.861 54.840 -0.181 0.000 0.749 273 L CB -0.675 41.235 42.059 -0.248 0.000 0.893 273 L HN 0.469 nan 8.230 nan 0.000 0.432 274 A N -0.863 121.975 122.820 0.029 0.000 1.948 274 A HA -0.259 4.061 4.320 0.000 0.000 0.220 274 A C 2.250 179.902 177.584 0.113 0.000 1.177 274 A CA 1.514 53.618 52.037 0.112 0.000 0.636 274 A CB -0.477 18.702 19.000 0.298 0.000 0.815 274 A HN 0.393 nan 8.150 nan 0.000 0.449 275 Q N -1.787 118.097 119.800 0.141 0.000 2.439 275 Q HA -0.111 4.229 4.340 0.000 0.000 0.211 275 Q C 0.146 176.162 176.000 0.026 0.000 0.978 275 Q CA 1.037 56.903 55.803 0.105 0.000 0.897 275 Q CB -0.106 28.719 28.738 0.144 0.000 0.956 275 Q HN 0.858 nan 8.270 nan 0.000 0.483 276 Y N -1.582 118.673 120.300 -0.074 0.000 2.636 276 Y HA 0.304 4.854 4.550 -0.000 0.000 0.260 276 Y C 1.407 177.267 175.900 -0.067 0.000 1.177 276 Y CA 0.217 58.270 58.100 -0.079 0.000 1.209 276 Y CB 0.862 39.247 38.460 -0.124 0.000 1.166 276 Y HN 0.142 nan 8.280 nan 0.000 0.531 277 G N 0.233 109.064 108.800 0.053 0.000 2.241 277 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 277 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 277 G C 0.288 175.178 174.900 -0.015 0.000 0.998 277 G CA 0.047 45.162 45.100 0.026 0.000 0.621 277 G HN 0.205 nan 8.290 nan 0.000 0.519 278 I N 3.178 123.695 120.570 -0.088 0.000 2.352 278 I HA 0.124 4.294 4.170 0.000 0.000 0.303 278 I C 0.528 176.424 176.117 -0.369 0.000 1.194 278 I CA 0.183 61.274 61.300 -0.347 0.000 1.518 278 I CB -0.506 37.275 38.000 -0.366 0.000 1.489 278 I HN 0.385 nan 8.210 nan 0.000 0.702 279 N N 5.619 124.171 118.700 -0.247 0.000 2.558 279 N HA -0.028 4.712 4.740 0.000 0.000 0.281 279 N C -0.108 175.397 175.510 -0.009 0.000 1.219 279 N CA -0.430 52.572 53.050 -0.080 0.000 0.942 279 N CB -0.091 38.399 38.487 0.005 0.000 1.241 279 N HN 0.643 nan 8.380 nan 0.000 0.511 280 Y N -3.232 117.090 120.300 0.037 0.000 2.809 280 Y HA 0.669 5.219 4.550 0.000 0.000 0.251 280 Y C 0.056 175.964 175.900 0.014 0.000 1.136 280 Y CA -1.673 56.434 58.100 0.012 0.000 1.185 280 Y CB -0.430 38.028 38.460 -0.003 0.000 1.260 280 Y HN 0.202 nan 8.280 nan 0.000 0.576 281 A N 1.444 124.253 122.820 -0.018 0.000 2.302 281 A HA 0.880 5.200 4.320 0.000 0.000 0.285 281 A C -0.021 177.603 177.584 0.067 0.000 1.105 281 A CA 0.106 52.152 52.037 0.014 0.000 0.816 281 A CB 0.914 19.883 19.000 -0.051 0.000 1.067 281 A HN 0.857 nan 8.150 nan 0.000 0.489 282 V N -3.044 116.895 119.914 0.043 0.000 3.232 282 V HA 0.982 5.102 4.120 0.000 0.000 0.303 282 V C -0.417 175.682 176.094 0.009 0.000 1.311 282 V CA -0.338 61.999 62.300 0.061 0.000 1.061 282 V CB 1.179 33.010 31.823 0.013 0.000 1.085 282 V HN 2.192 nan 8.190 nan 0.000 0.447 283 A N 0.440 123.278 122.820 0.029 0.000 2.549 283 A HA 0.980 5.300 4.320 0.000 0.000 0.297 283 A C -0.009 177.502 177.584 -0.123 0.000 1.061 283 A CA -0.089 51.905 52.037 -0.073 0.000 0.690 283 A CB 1.305 20.256 19.000 -0.082 0.000 1.287 283 A HN 2.470 nan 8.150 nan 0.000 0.402 284 S N 0.314 115.873 115.700 -0.234 0.000 2.488 284 S HA 0.576 5.046 4.470 0.000 0.000 0.278 284 S C 0.502 175.048 174.600 -0.091 0.000 1.259 284 S CA 0.236 58.222 58.200 -0.356 0.000 1.061 284 S CB -0.522 62.484 63.200 -0.322 0.000 0.910 284 S HN 2.337 nan 8.310 nan 0.000 0.491 285 L N 2.988 124.230 121.223 0.032 0.000 2.742 285 L HA 0.545 4.885 4.340 0.000 0.000 0.275 285 L C 1.480 178.421 176.870 0.119 0.000 1.141 285 L CA 0.552 55.485 54.840 0.155 0.000 0.987 285 L CB -1.481 40.755 42.059 0.295 0.000 1.319 285 L HN 2.408 nan 8.230 nan 0.000 0.478 286 G N 0.919 109.748 108.800 0.048 0.000 2.498 286 G HA2 0.085 4.045 3.960 0.000 0.000 0.251 286 G HA3 0.085 4.045 3.960 0.000 0.000 0.251 286 G C 1.009 175.918 174.900 0.015 0.000 1.170 286 G CA 0.881 45.999 45.100 0.030 0.000 0.944 286 G HN 2.606 nan 8.290 nan 0.000 0.567 287 T N -0.276 114.302 114.554 0.039 0.000 4.522 287 T HA 0.351 4.701 4.350 0.000 0.000 0.151 287 T C 1.785 176.524 174.700 0.064 0.000 1.477 287 T CA 4.133 66.260 62.100 0.046 0.000 1.182 287 T CB -1.084 67.816 68.868 0.054 0.000 0.830 287 T HN 2.460 nan 8.240 nan 0.000 0.305 288 S N -0.670 115.089 115.700 0.097 0.000 2.722 288 S HA 0.573 5.043 4.470 0.000 0.000 0.292 288 S C -0.279 174.441 174.600 0.201 0.000 1.135 288 S CA -0.545 57.733 58.200 0.130 0.000 1.003 288 S CB 1.300 64.572 63.200 0.119 0.000 1.067 288 S HN 0.627 nan 8.310 nan 0.000 0.546 289 T N 2.536 117.218 114.554 0.213 0.000 2.794 289 T HA 0.478 4.828 4.350 0.000 0.000 0.296 289 T C 0.663 175.495 174.700 0.219 0.000 0.949 289 T CA -0.286 61.996 62.100 0.304 0.000 1.101 289 T CB 0.411 69.397 68.868 0.196 0.000 0.905 289 T HN 0.874 nan 8.240 nan 0.000 0.516 290 T N -0.036 114.610 114.554 0.153 0.000 2.922 290 T HA 0.654 5.004 4.350 0.000 0.000 0.281 290 T C 1.751 176.414 174.700 -0.061 0.000 1.005 290 T CA -0.392 61.677 62.100 -0.051 0.000 0.982 290 T CB 1.079 69.798 68.868 -0.250 0.000 1.158 290 T HN 0.410 nan 8.240 nan 0.000 0.566 291 A N 0.532 123.311 122.820 -0.068 0.000 1.978 291 A HA -0.039 4.281 4.320 0.000 0.000 0.220 291 A C 1.704 179.111 177.584 -0.296 0.000 1.170 291 A CA 2.182 54.139 52.037 -0.133 0.000 0.636 291 A CB -1.313 17.729 19.000 0.070 0.000 0.810 291 A HN 0.952 nan 8.150 nan 0.000 0.448 292 D N -1.317 118.964 120.400 -0.198 0.000 2.123 292 D HA -0.067 4.573 4.640 0.000 0.000 0.200 292 D C 1.652 177.895 176.300 -0.095 0.000 0.976 292 D CA 1.383 55.284 54.000 -0.166 0.000 0.831 292 D CB -0.487 40.215 40.800 -0.163 0.000 0.974 292 D HN 0.724 nan 8.370 nan 0.000 0.469 293 H N 0.245 119.267 119.070 -0.080 0.000 2.319 293 H HA -0.104 4.452 4.556 0.000 0.000 0.299 293 H C 1.926 177.188 175.328 -0.109 0.000 1.092 293 H CA 0.622 56.629 56.048 -0.067 0.000 1.302 293 H CB 0.127 29.863 29.762 -0.044 0.000 1.373 293 H HN 0.059 nan 8.280 nan 0.000 0.497 294 I N 1.392 121.955 120.570 -0.012 0.000 2.099 294 I HA -0.303 3.867 4.170 0.000 0.000 0.239 294 I C 2.556 178.632 176.117 -0.067 0.000 1.066 294 I CA 1.603 62.862 61.300 -0.068 0.000 1.324 294 I CB -1.241 36.691 38.000 -0.114 0.000 1.037 294 I HN 0.526 nan 8.210 nan 0.000 0.401 295 Q N 0.535 120.183 119.800 -0.253 0.000 2.224 295 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 295 Q C 2.340 178.343 176.000 0.005 0.000 0.970 295 Q CA 1.258 56.988 55.803 -0.120 0.000 0.865 295 Q CB -0.552 28.065 28.738 -0.202 0.000 0.922 295 Q HN 0.479 nan 8.270 nan 0.000 0.445 296 L N 0.563 121.776 121.223 -0.017 0.000 2.027 296 L HA -0.157 4.183 4.340 0.000 0.000 0.206 296 L C 2.350 179.214 176.870 -0.010 0.000 1.074 296 L CA 0.984 55.833 54.840 0.015 0.000 0.745 296 L CB -0.146 41.942 42.059 0.048 0.000 0.898 296 L HN 0.281 nan 8.230 nan 0.000 0.433 297 L N -1.130 120.049 121.223 -0.074 0.000 1.989 297 L HA -0.279 4.061 4.340 0.000 0.000 0.211 297 L C 2.303 179.041 176.870 -0.220 0.000 1.071 297 L CA 1.647 56.368 54.840 -0.199 0.000 0.749 297 L CB -0.547 41.291 42.059 -0.368 0.000 0.890 297 L HN 0.174 nan 8.230 nan 0.000 0.431 298 F N -0.849 119.086 119.950 -0.025 0.000 2.699 298 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 298 F C 2.446 178.245 175.800 -0.001 0.000 1.154 298 F CA 0.467 58.460 58.000 -0.011 0.000 1.457 298 F CB -0.104 38.896 39.000 0.001 0.000 1.106 298 F HN -0.029 nan 8.300 nan 0.000 0.585 299 R N -0.134 120.447 120.500 0.135 0.000 2.317 299 R HA 0.190 4.530 4.340 0.000 0.000 0.208 299 R C 1.422 177.755 176.300 0.057 0.000 0.914 299 R CA 0.652 56.809 56.100 0.095 0.000 1.060 299 R CB 0.085 30.428 30.300 0.072 0.000 1.015 299 R HN 0.219 nan 8.270 nan 0.000 0.498 300 A N -0.934 121.906 122.820 0.034 0.000 2.141 300 A HA 0.279 4.599 4.320 0.000 0.000 0.201 300 A C 0.219 177.802 177.584 -0.001 0.000 1.344 300 A CA 0.294 52.335 52.037 0.006 0.000 0.971 300 A CB 0.847 19.838 19.000 -0.015 0.000 1.035 300 A HN 0.207 nan 8.150 nan 0.000 0.480 301 T N -0.990 113.564 114.554 -0.000 0.000 2.816 301 T HA 0.355 4.705 4.350 0.000 0.000 0.299 301 T C -0.299 174.473 174.700 0.120 0.000 1.230 301 T CA -0.645 61.456 62.100 0.003 0.000 1.007 301 T CB 1.407 70.229 68.868 -0.076 0.000 1.289 301 T HN 0.087 nan 8.240 nan 0.000 0.508 302 N N 0.704 119.485 118.700 0.134 0.000 2.197 302 N HA 0.114 4.854 4.740 0.000 0.000 0.201 302 N C -0.211 175.457 175.510 0.262 0.000 1.148 302 N CA 0.041 53.249 53.050 0.262 0.000 0.883 302 N CB 0.582 39.145 38.487 0.126 0.000 1.012 302 N HN 0.562 nan 8.380 nan 0.000 0.507 303 N N 0.921 119.677 118.700 0.092 0.000 2.479 303 N HA 0.319 5.059 4.740 0.000 0.000 0.261 303 N C -1.523 173.936 175.510 -0.084 0.000 0.979 303 N CA -0.179 52.891 53.050 0.034 0.000 0.930 303 N CB 1.365 39.838 38.487 -0.024 0.000 1.172 303 N HN -0.310 nan 8.380 nan 0.000 0.499 304 V N 4.533 124.381 119.914 -0.109 0.000 2.715 304 V HA 0.578 4.698 4.120 0.000 0.000 0.310 304 V C -0.214 175.768 176.094 -0.186 0.000 1.054 304 V CA -0.622 61.529 62.300 -0.248 0.000 0.928 304 V CB 1.901 33.408 31.823 -0.527 0.000 1.007 304 V HN 0.558 nan 8.190 nan 0.000 0.437 305 I N 2.827 123.281 120.570 -0.193 0.000 2.500 305 I HA 0.381 4.551 4.170 0.000 0.000 0.286 305 I C -0.813 175.164 176.117 -0.233 0.000 1.063 305 I CA -0.159 61.024 61.300 -0.196 0.000 1.062 305 I CB 1.830 39.764 38.000 -0.109 0.000 1.223 305 I HN 0.498 nan 8.210 nan 0.000 0.435 306 C N 4.787 123.885 119.300 -0.336 0.000 2.307 306 C HA 0.380 4.840 4.460 0.000 0.000 0.340 306 C C 0.501 175.321 174.990 -0.282 0.000 1.275 306 C CA -0.653 58.181 59.018 -0.306 0.000 1.811 306 C CB 0.572 28.185 27.740 -0.212 0.000 2.372 306 C HN 0.823 nan 8.230 nan 0.000 0.531 307 C N 5.130 124.191 119.300 -0.399 0.000 2.273 307 C HA 0.736 5.196 4.460 0.000 0.000 0.328 307 C C -0.739 173.916 174.990 -0.558 0.000 1.275 307 C CA -0.135 58.673 59.018 -0.350 0.000 1.704 307 C CB -1.459 26.159 27.740 -0.204 0.000 2.326 307 C HN 0.849 nan 8.230 nan 0.000 0.517 308 Y N 2.614 122.730 120.300 -0.307 0.000 2.634 308 Y HA 0.451 5.001 4.550 -0.000 0.000 0.340 308 Y C 0.460 176.326 175.900 -0.056 0.000 1.058 308 Y CA -0.826 57.154 58.100 -0.200 0.000 1.081 308 Y CB 0.912 39.211 38.460 -0.269 0.000 1.295 308 Y HN 0.538 nan 8.280 nan 0.000 0.487 309 D N -0.260 120.284 120.400 0.239 0.000 2.354 309 D HA 0.164 4.804 4.640 0.000 0.000 0.247 309 D C 0.775 177.283 176.300 0.346 0.000 1.138 309 D CA 0.252 54.381 54.000 0.215 0.000 0.958 309 D CB 1.522 42.410 40.800 0.148 0.000 1.144 309 D HN 0.904 nan 8.370 nan 0.000 0.458 310 G N 0.082 109.039 108.800 0.262 0.000 2.551 310 G HA2 -0.100 3.860 3.960 0.000 0.000 0.216 310 G HA3 -0.100 3.860 3.960 0.000 0.000 0.216 310 G C 0.529 175.504 174.900 0.126 0.000 1.137 310 G CA -0.006 45.228 45.100 0.224 0.000 0.798 310 G HN 0.582 nan 8.290 nan 0.000 0.536 311 D N -0.017 120.452 120.400 0.115 0.000 2.354 311 D HA -0.034 4.606 4.640 0.000 0.000 0.238 311 D C 1.413 177.761 176.300 0.080 0.000 1.250 311 D CA -0.502 53.543 54.000 0.076 0.000 0.911 311 D CB 1.026 41.867 40.800 0.067 0.000 1.163 311 D HN 0.100 nan 8.370 nan 0.000 0.456 312 R N 0.661 121.190 120.500 0.048 0.000 2.113 312 R HA -0.253 4.087 4.340 0.000 0.000 0.244 312 R C 2.187 178.529 176.300 0.069 0.000 1.142 312 R CA 2.191 58.314 56.100 0.039 0.000 0.953 312 R CB -0.715 29.593 30.300 0.014 0.000 0.860 312 R HN 0.631 nan 8.270 nan 0.000 0.438 313 A N 0.179 123.043 122.820 0.074 0.000 1.859 313 A HA -0.169 4.151 4.320 0.000 0.000 0.217 313 A C 2.421 180.089 177.584 0.139 0.000 1.198 313 A CA 2.111 54.203 52.037 0.092 0.000 0.629 313 A CB -1.651 17.398 19.000 0.082 0.000 0.830 313 A HN 0.627 nan 8.150 nan 0.000 0.446 314 G N -0.865 108.039 108.800 0.173 0.000 2.476 314 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 314 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 314 G C 1.780 176.826 174.900 0.244 0.000 1.164 314 G CA 1.162 46.419 45.100 0.260 0.000 0.768 314 G HN 0.594 nan 8.290 nan 0.000 0.560 315 R N 0.203 120.855 120.500 0.254 0.000 2.073 315 R HA -0.047 4.293 4.340 0.000 0.000 0.234 315 R C 2.343 178.791 176.300 0.246 0.000 1.134 315 R CA 1.438 57.712 56.100 0.291 0.000 0.952 315 R CB -0.344 30.054 30.300 0.164 0.000 0.850 315 R HN 0.286 nan 8.270 nan 0.000 0.433 316 D N 0.516 121.009 120.400 0.156 0.000 2.133 316 D HA -0.183 4.457 4.640 0.000 0.000 0.195 316 D C 1.799 178.220 176.300 0.202 0.000 0.997 316 D CA 1.591 55.684 54.000 0.153 0.000 0.840 316 D CB -0.169 40.686 40.800 0.092 0.000 0.947 316 D HN 0.283 nan 8.370 nan 0.000 0.452 317 A N 1.476 124.380 122.820 0.139 0.000 1.845 317 A HA -0.079 4.241 4.320 0.000 0.000 0.215 317 A C 2.422 179.971 177.584 -0.058 0.000 1.195 317 A CA 2.483 54.594 52.037 0.123 0.000 0.616 317 A CB -0.928 18.218 19.000 0.243 0.000 0.832 317 A HN 0.240 nan 8.150 nan 0.000 0.443 318 A N -1.381 121.107 122.820 -0.553 0.000 1.948 318 A HA -0.248 4.072 4.320 0.000 0.000 0.220 318 A C 2.112 179.770 177.584 0.125 0.000 1.177 318 A CA 1.591 53.166 52.037 -0.770 0.000 0.636 318 A CB -0.990 17.431 19.000 -0.964 0.000 0.815 318 A HN 0.877 nan 8.150 nan 0.000 0.449 319 W N 1.072 122.481 121.300 0.182 0.000 2.355 319 W HA -0.185 4.475 4.660 0.000 0.000 0.309 319 W C 2.180 178.752 176.519 0.088 0.000 1.206 319 W CA 1.850 59.268 57.345 0.122 0.000 1.284 319 W CB -0.270 29.175 29.460 -0.025 0.000 1.145 319 W HN 0.351 nan 8.180 nan 0.000 0.502 320 R N 0.402 121.019 120.500 0.195 0.000 2.105 320 R HA -0.152 4.188 4.340 0.000 0.000 0.239 320 R C 2.338 178.683 176.300 0.074 0.000 1.135 320 R CA 1.557 57.722 56.100 0.108 0.000 0.967 320 R CB -1.253 29.145 30.300 0.164 0.000 0.861 320 R HN 0.191 nan 8.270 nan 0.000 0.442 321 A N 1.896 124.811 122.820 0.158 0.000 1.873 321 A HA -0.148 4.172 4.320 0.000 0.000 0.215 321 A C 2.213 179.925 177.584 0.213 0.000 1.186 321 A CA 1.010 53.188 52.037 0.236 0.000 0.616 321 A CB -0.522 18.716 19.000 0.398 0.000 0.823 321 A HN 0.218 nan 8.150 nan 0.000 0.442 322 L N 0.413 121.756 121.223 0.200 0.000 1.971 322 L HA -0.233 4.107 4.340 0.000 0.000 0.215 322 L C 2.221 179.017 176.870 -0.124 0.000 1.072 322 L CA 2.717 57.608 54.840 0.086 0.000 0.758 322 L CB -0.987 40.923 42.059 -0.249 0.000 0.889 322 L HN 0.567 nan 8.230 nan 0.000 0.433 323 E N -1.124 118.871 120.200 -0.343 0.000 2.070 323 E HA -0.252 4.098 4.350 0.000 0.000 0.197 323 E C 1.932 178.499 176.600 -0.055 0.000 1.004 323 E CA 2.017 58.261 56.400 -0.261 0.000 0.805 323 E CB -0.418 29.125 29.700 -0.262 0.000 0.744 323 E HN 0.606 nan 8.360 nan 0.000 0.451 324 T N 0.891 115.456 114.554 0.019 0.000 2.684 324 T HA -0.188 4.162 4.350 0.000 0.000 0.267 324 T C 1.996 176.817 174.700 0.202 0.000 1.036 324 T CA 1.422 63.587 62.100 0.109 0.000 1.148 324 T CB -0.240 68.697 68.868 0.114 0.000 0.863 324 T HN 0.287 nan 8.240 nan 0.000 0.436 325 A N 1.084 124.021 122.820 0.194 0.000 1.929 325 A HA 0.107 4.427 4.320 0.000 0.000 0.216 325 A C 2.258 179.987 177.584 0.242 0.000 1.176 325 A CA 0.808 53.010 52.037 0.275 0.000 0.628 325 A CB -0.822 18.337 19.000 0.265 0.000 0.816 325 A HN 0.456 nan 8.150 nan 0.000 0.444 326 L N 0.052 121.340 121.223 0.109 0.000 2.026 326 L HA -0.239 4.101 4.340 0.000 0.000 0.231 326 L C -0.349 176.517 176.870 -0.006 0.000 1.095 326 L CA 2.427 57.284 54.840 0.028 0.000 0.810 326 L CB -1.813 40.219 42.059 -0.044 0.000 0.909 326 L HN 0.327 nan 8.230 nan 0.000 0.444 327 P HA -0.149 nan 4.420 nan 0.000 0.234 327 P C -0.106 176.936 177.300 -0.430 0.000 1.162 327 P CA 1.339 64.282 63.100 -0.261 0.000 0.759 327 P CB -0.055 31.431 31.700 -0.358 0.000 0.813 331 D N -0.298 120.062 120.400 -0.066 0.000 2.382 331 D HA 0.535 5.175 4.640 0.000 0.000 0.245 331 D C 1.549 177.815 176.300 -0.056 0.000 1.120 331 D CA 1.938 55.906 54.000 -0.053 0.000 0.890 331 D CB 0.507 41.288 40.800 -0.031 0.000 1.201 331 D HN 1.268 nan 8.370 nan 0.000 0.433 332 G N 2.423 111.194 108.800 -0.049 0.000 2.313 332 G HA2 -0.251 3.709 3.960 0.000 0.000 0.215 332 G HA3 -0.251 3.709 3.960 0.000 0.000 0.215 332 G C 0.357 175.236 174.900 -0.034 0.000 1.023 332 G CA -0.405 44.675 45.100 -0.033 0.000 0.626 332 G HN 0.528 nan 8.290 nan 0.000 0.503 333 R N 0.928 121.368 120.500 -0.100 0.000 2.441 333 R HA 0.591 4.931 4.340 0.000 0.000 0.284 333 R C 0.072 176.340 176.300 -0.055 0.000 1.070 333 R CA -0.047 55.964 56.100 -0.148 0.000 1.047 333 R CB 1.027 30.946 30.300 -0.634 0.000 1.016 333 R HN 0.461 nan 8.270 nan 0.000 0.477 334 Q N 2.670 122.553 119.800 0.138 0.000 2.347 334 Q HA 0.455 4.795 4.340 0.000 0.000 0.271 334 Q C -1.931 174.231 176.000 0.269 0.000 1.064 334 Q CA -0.933 54.958 55.803 0.147 0.000 0.800 334 Q CB 1.690 30.481 28.738 0.089 0.000 1.304 334 Q HN 0.411 nan 8.270 nan 0.000 0.438 335 L N 3.416 124.759 121.223 0.200 0.000 2.406 335 L HA 0.633 4.973 4.340 0.000 0.000 0.272 335 L C -1.636 175.240 176.870 0.009 0.000 0.980 335 L CA -0.024 54.888 54.840 0.120 0.000 0.831 335 L CB 1.921 44.102 42.059 0.204 0.000 1.253 335 L HN 0.741 nan 8.230 nan 0.000 0.406 336 R N 3.511 123.930 120.500 -0.135 0.000 2.854 336 R HA 0.736 5.076 4.340 0.000 0.000 0.271 336 R C -1.306 174.800 176.300 -0.324 0.000 0.996 336 R CA -0.598 55.468 56.100 -0.057 0.000 0.961 336 R CB 1.875 32.186 30.300 0.019 0.000 1.182 336 R HN 0.431 nan 8.270 nan 0.000 0.479 340 L N 5.500 126.821 121.223 0.164 0.000 2.453 340 L HA 0.295 4.635 4.340 0.000 0.000 0.272 340 L C -1.826 175.115 176.870 0.118 0.000 1.182 340 L CA -1.649 53.256 54.840 0.108 0.000 0.858 340 L CB 0.179 42.289 42.059 0.084 0.000 1.120 340 L HN 0.277 nan 8.230 nan 0.000 0.474 341 P HA -0.020 nan 4.420 nan 0.000 0.268 341 P C -0.702 176.637 177.300 0.066 0.000 1.204 341 P CA -0.307 62.835 63.100 0.071 0.000 0.768 341 P CB 0.549 32.282 31.700 0.054 0.000 0.842 342 D N 2.163 122.598 120.400 0.059 0.000 2.583 342 D HA 0.204 4.844 4.640 0.000 0.000 0.232 342 D C 1.365 177.691 176.300 0.042 0.000 1.128 342 D CA 2.088 56.119 54.000 0.051 0.000 0.859 342 D CB -0.257 40.568 40.800 0.041 0.000 1.169 342 D HN 0.713 nan 8.370 nan 0.000 0.481 343 G N 1.573 110.397 108.800 0.040 0.000 2.165 343 G HA2 0.190 4.150 3.960 0.000 0.000 0.226 343 G HA3 0.190 4.150 3.960 0.000 0.000 0.226 343 G C 0.033 174.952 174.900 0.031 0.000 1.035 343 G CA 0.289 45.408 45.100 0.032 0.000 0.744 343 G HN 0.933 nan 8.290 nan 0.000 0.501 344 E N -0.157 120.064 120.200 0.035 0.000 2.451 344 E HA 0.560 4.910 4.350 0.000 0.000 0.295 344 E C -0.675 175.945 176.600 0.033 0.000 0.966 344 E CA -0.011 56.408 56.400 0.032 0.000 0.808 344 E CB 1.007 30.733 29.700 0.042 0.000 1.242 344 E HN 0.952 nan 8.360 nan 0.000 0.412 345 D N 1.140 121.547 120.400 0.011 0.000 2.442 345 D HA 0.532 5.172 4.640 0.000 0.000 0.254 345 D C -1.782 174.514 176.300 -0.006 0.000 1.069 345 D CA -1.682 52.315 54.000 -0.004 0.000 1.017 345 D CB 1.644 42.423 40.800 -0.034 0.000 1.172 345 D HN 0.100 nan 8.370 nan 0.000 0.561 346 P HA -0.188 nan 4.420 nan 0.000 0.214 346 P C 1.123 178.297 177.300 -0.211 0.000 1.169 346 P CA 1.511 64.580 63.100 -0.052 0.000 0.908 346 P CB 0.071 31.722 31.700 -0.082 0.000 0.791 347 D N -1.187 119.098 120.400 -0.192 0.000 2.156 347 D HA -0.175 4.465 4.640 0.000 0.000 0.190 347 D C 1.743 177.907 176.300 -0.226 0.000 0.998 347 D CA 2.167 56.033 54.000 -0.223 0.000 0.842 347 D CB -0.808 39.915 40.800 -0.129 0.000 0.974 347 D HN 0.031 nan 8.370 nan 0.000 0.447 348 T N 1.589 116.070 114.554 -0.122 0.000 2.536 348 T HA -0.247 4.104 4.350 0.000 0.000 0.263 348 T C 2.095 176.738 174.700 -0.095 0.000 1.115 348 T CA 1.718 63.769 62.100 -0.080 0.000 1.180 348 T CB -0.855 67.995 68.868 -0.029 0.000 0.864 348 T HN 0.211 nan 8.240 nan 0.000 0.419 349 L N 0.820 122.012 121.223 -0.051 0.000 2.081 349 L HA -0.177 4.163 4.340 0.000 0.000 0.212 349 L C 2.477 179.314 176.870 -0.055 0.000 1.080 349 L CA 1.236 56.087 54.840 0.019 0.000 0.754 349 L CB -0.388 41.774 42.059 0.172 0.000 0.893 349 L HN 0.168 nan 8.230 nan 0.000 0.433 350 V N -0.145 119.575 119.914 -0.324 0.000 2.220 350 V HA -0.374 3.746 4.120 0.000 0.000 0.246 350 V C 2.599 178.462 176.094 -0.386 0.000 1.049 350 V CA 2.423 64.398 62.300 -0.540 0.000 1.003 350 V CB -0.790 30.412 31.823 -1.035 0.000 0.634 350 V HN 0.545 nan 8.190 nan 0.000 0.444 351 R N 0.512 120.741 120.500 -0.452 0.000 2.127 351 R HA -0.191 4.149 4.340 0.000 0.000 0.238 351 R C 2.107 178.427 176.300 0.033 0.000 1.134 351 R CA 1.799 57.870 56.100 -0.049 0.000 0.975 351 R CB -0.228 30.105 30.300 0.055 0.000 0.865 351 R HN 0.437 nan 8.270 nan 0.000 0.447 352 K N -0.279 120.114 120.400 -0.012 0.000 2.522 352 K HA -0.021 4.299 4.320 0.000 0.000 0.194 352 K C 0.497 177.124 176.600 0.045 0.000 1.026 352 K CA 0.597 56.898 56.287 0.023 0.000 1.119 352 K CB 0.336 32.844 32.500 0.015 0.000 0.856 352 K HN 0.243 nan 8.250 nan 0.000 0.513 353 E N -1.512 118.722 120.200 0.057 0.000 2.410 353 E HA 0.059 4.410 4.350 0.000 0.000 0.188 353 E C -0.671 175.989 176.600 0.100 0.000 0.980 353 E CA 0.385 56.835 56.400 0.083 0.000 1.513 353 E CB 1.019 30.787 29.700 0.113 0.000 2.654 353 E HN 0.283 nan 8.360 nan 0.000 1.016 354 G N 2.968 111.831 108.800 0.106 0.000 2.999 354 G HA2 -0.284 3.676 3.960 0.000 0.000 0.686 354 G HA3 -0.284 3.676 3.960 0.000 0.000 0.686 354 G C 0.180 175.173 174.900 0.155 0.000 1.057 354 G CA 0.408 45.594 45.100 0.143 0.000 0.784 354 G HN 0.181 nan 8.290 nan 0.000 0.575 355 K N 1.183 121.687 120.400 0.173 0.000 2.081 355 K HA -0.327 3.993 4.320 0.000 0.000 0.222 355 K C 2.717 179.435 176.600 0.196 0.000 1.055 355 K CA 3.987 60.373 56.287 0.166 0.000 0.954 355 K CB -0.402 32.189 32.500 0.152 0.000 0.732 355 K HN 1.249 nan 8.250 nan 0.000 0.458 356 E N 0.002 120.290 120.200 0.147 0.000 2.007 356 E HA -0.235 4.115 4.350 0.000 0.000 0.203 356 E C 2.041 178.721 176.600 0.133 0.000 1.020 356 E CA 2.171 58.646 56.400 0.126 0.000 0.845 356 E CB -1.454 28.300 29.700 0.090 0.000 0.779 356 E HN 0.643 nan 8.360 nan 0.000 0.466 357 A N -0.154 122.738 122.820 0.120 0.000 1.909 357 A HA -0.129 4.191 4.320 0.000 0.000 0.221 357 A C 2.267 179.924 177.584 0.122 0.000 1.223 357 A CA 2.432 54.532 52.037 0.105 0.000 0.658 357 A CB -0.908 18.152 19.000 0.102 0.000 0.831 357 A HN 0.733 nan 8.150 nan 0.000 0.462 358 F N 0.630 120.592 119.950 0.019 0.000 2.025 358 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 358 F C 2.353 178.171 175.800 0.029 0.000 1.132 358 F CA 2.463 60.468 58.000 0.008 0.000 1.191 358 F CB -0.559 38.429 39.000 -0.019 0.000 0.963 358 F HN 0.398 nan 8.300 nan 0.000 0.481 359 E N 0.066 120.400 120.200 0.224 0.000 2.187 359 E HA -0.286 4.064 4.350 0.000 0.000 0.199 359 E C 2.232 178.840 176.600 0.015 0.000 1.004 359 E CA 0.929 57.408 56.400 0.133 0.000 0.813 359 E CB -0.434 29.388 29.700 0.204 0.000 0.736 359 E HN 0.550 nan 8.360 nan 0.000 0.468 360 A N 1.808 124.636 122.820 0.013 0.000 1.841 360 A HA -0.151 4.169 4.320 0.000 0.000 0.214 360 A C 1.604 179.158 177.584 -0.051 0.000 1.195 360 A CA 0.737 52.772 52.037 -0.003 0.000 0.611 360 A CB -0.463 18.547 19.000 0.015 0.000 0.835 360 A HN 0.144 nan 8.150 nan 0.000 0.443 364 Q N 1.142 120.937 119.800 -0.008 0.000 2.415 364 Q HA 0.313 4.653 4.340 0.000 0.000 0.206 364 Q C 0.735 176.762 176.000 0.044 0.000 0.946 364 Q CA 0.302 56.116 55.803 0.018 0.000 0.951 364 Q CB 0.292 29.037 28.738 0.012 0.000 1.026 364 Q HN 0.212 nan 8.270 nan 0.000 0.510 368 L N 0.880 122.337 121.223 0.390 0.000 1.971 368 L HA -0.224 4.116 4.340 0.000 0.000 0.215 368 L C 2.390 179.448 176.870 0.313 0.000 1.072 368 L CA 2.929 58.022 54.840 0.421 0.000 0.758 368 L CB -0.467 41.790 42.059 0.330 0.000 0.889 368 L HN 0.696 nan 8.230 nan 0.000 0.433 369 S N -0.483 115.408 115.700 0.319 0.000 2.369 369 S HA -0.322 4.148 4.470 0.000 0.000 0.225 369 S C 2.078 176.909 174.600 0.384 0.000 1.043 369 S CA 1.946 60.371 58.200 0.374 0.000 1.074 369 S CB -0.624 62.921 63.200 0.576 0.000 0.962 369 S HN 0.676 nan 8.310 nan 0.000 0.433 370 A N 1.459 124.501 122.820 0.370 0.000 1.852 370 A HA -0.110 4.210 4.320 0.000 0.000 0.217 370 A C 2.058 179.818 177.584 0.294 0.000 1.215 370 A CA 2.126 54.359 52.037 0.327 0.000 0.641 370 A CB -1.677 17.488 19.000 0.276 0.000 0.838 370 A HN 0.735 nan 8.150 nan 0.000 0.450 371 F N 0.530 120.561 119.950 0.135 0.000 2.111 371 F HA -0.250 4.277 4.527 -0.000 0.000 0.300 371 F C 1.874 177.709 175.800 0.059 0.000 1.088 371 F CA 1.960 59.985 58.000 0.041 0.000 1.243 371 F CB -0.643 38.290 39.000 -0.111 0.000 0.996 371 F HN 0.234 nan 8.300 nan 0.000 0.483 372 L N 0.005 121.130 121.223 -0.164 0.000 1.970 372 L HA -0.212 4.128 4.340 0.000 0.000 0.212 372 L C 2.220 178.950 176.870 -0.235 0.000 1.071 372 L CA 2.160 56.815 54.840 -0.309 0.000 0.751 372 L CB -1.566 40.229 42.059 -0.440 0.000 0.889 372 L HN 0.164 nan 8.230 nan 0.000 0.432 373 F N 0.010 119.969 119.950 0.016 0.000 2.163 373 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 373 F C 2.411 178.178 175.800 -0.055 0.000 1.094 373 F CA 1.201 59.196 58.000 -0.009 0.000 1.290 373 F CB -0.704 38.293 39.000 -0.004 0.000 1.017 373 F HN 0.217 nan 8.300 nan 0.000 0.483 374 N N 0.411 119.183 118.700 0.120 0.000 2.094 374 N HA -0.181 4.559 4.740 0.000 0.000 0.191 374 N C 1.974 177.432 175.510 -0.088 0.000 1.023 374 N CA 1.940 55.009 53.050 0.031 0.000 0.857 374 N CB -0.795 37.729 38.487 0.061 0.000 1.013 374 N HN 0.298 nan 8.380 nan 0.000 0.426 375 S N 0.316 115.886 115.700 -0.217 0.000 2.447 375 S HA 0.033 4.503 4.470 0.000 0.000 0.233 375 S C 1.328 175.648 174.600 -0.468 0.000 1.006 375 S CA 0.346 58.306 58.200 -0.400 0.000 0.957 375 S CB -0.187 62.608 63.200 -0.675 0.000 0.773 375 S HN 0.127 nan 8.310 nan 0.000 0.507 379 Q N 0.415 120.151 119.800 -0.107 0.000 2.373 379 Q HA 0.301 4.641 4.340 0.000 0.000 0.206 379 Q C -0.168 175.792 176.000 -0.067 0.000 0.942 379 Q CA 0.442 56.188 55.803 -0.095 0.000 0.953 379 Q CB 0.822 29.486 28.738 -0.124 0.000 1.022 379 Q HN 0.097 nan 8.270 nan 0.000 0.502 380 V N 0.186 120.067 119.914 -0.054 0.000 3.012 380 V HA 0.182 4.302 4.120 0.000 0.000 0.307 380 V C -1.273 174.803 176.094 -0.031 0.000 1.166 380 V CA -1.053 61.225 62.300 -0.038 0.000 0.974 380 V CB 2.484 34.290 31.823 -0.028 0.000 1.040 380 V HN -0.025 nan 8.190 nan 0.000 0.428 381 D N 3.090 123.475 120.400 -0.026 0.000 2.473 381 D HA 0.360 5.000 4.640 0.000 0.000 0.226 381 D C 0.896 177.184 176.300 -0.021 0.000 1.089 381 D CA -0.261 53.725 54.000 -0.024 0.000 0.883 381 D CB 1.360 42.147 40.800 -0.022 0.000 1.029 381 D HN 0.485 nan 8.370 nan 0.000 0.517 382 L N 2.219 123.430 121.223 -0.021 0.000 2.450 382 L HA -0.136 4.204 4.340 0.000 0.000 0.224 382 L C 2.174 179.032 176.870 -0.021 0.000 1.149 382 L CA 0.731 55.559 54.840 -0.021 0.000 0.816 382 L CB -0.358 41.685 42.059 -0.026 0.000 0.932 382 L HN 0.319 nan 8.230 nan 0.000 0.449 383 S N -2.649 113.039 115.700 -0.020 0.000 2.527 383 S HA -0.010 4.460 4.470 0.000 0.000 0.222 383 S C 0.950 175.540 174.600 -0.016 0.000 0.985 383 S CA -0.067 58.122 58.200 -0.018 0.000 0.921 383 S CB -0.309 62.881 63.200 -0.017 0.000 0.772 383 S HN 0.248 nan 8.310 nan 0.000 0.529 384 T N 4.348 118.893 114.554 -0.016 0.000 2.837 384 T HA 0.399 4.749 4.350 0.000 0.000 0.285 384 T C -1.927 172.764 174.700 -0.014 0.000 0.984 384 T CA -1.582 60.510 62.100 -0.014 0.000 1.049 384 T CB 1.771 70.630 68.868 -0.015 0.000 0.947 384 T HN 0.043 nan 8.240 nan 0.000 0.472 385 P HA -0.082 nan 4.420 nan 0.000 0.222 385 P C 0.836 178.130 177.300 -0.010 0.000 1.147 385 P CA 0.880 63.974 63.100 -0.011 0.000 0.790 385 P CB 0.407 32.101 31.700 -0.010 0.000 0.780 386 D N -0.071 120.323 120.400 -0.011 0.000 2.162 386 D HA -0.043 4.597 4.640 0.000 0.000 0.203 386 D C 2.249 178.542 176.300 -0.012 0.000 0.967 386 D CA 1.302 55.295 54.000 -0.011 0.000 0.840 386 D CB -0.692 40.101 40.800 -0.012 0.000 0.972 386 D HN 0.049 nan 8.370 nan 0.000 0.482 387 G N 0.658 109.450 108.800 -0.013 0.000 2.434 387 G HA2 -0.239 3.722 3.960 0.000 0.000 0.214 387 G HA3 -0.239 3.722 3.960 0.000 0.000 0.214 387 G C 1.706 176.599 174.900 -0.011 0.000 1.202 387 G CA 0.507 45.598 45.100 -0.015 0.000 0.788 387 G HN 0.235 nan 8.290 nan 0.000 0.539 388 R N 0.886 121.380 120.500 -0.010 0.000 2.096 388 R HA -0.118 4.222 4.340 0.000 0.000 0.240 388 R C 2.961 179.261 176.300 -0.001 0.000 1.139 388 R CA 1.335 57.431 56.100 -0.006 0.000 0.952 388 R CB -0.690 29.604 30.300 -0.010 0.000 0.854 388 R HN 0.338 nan 8.270 nan 0.000 0.436 389 A N 1.752 124.570 122.820 -0.003 0.000 1.873 389 A HA -0.283 4.037 4.320 0.000 0.000 0.218 389 A C 2.210 179.795 177.584 0.001 0.000 1.193 389 A CA 1.914 53.950 52.037 -0.001 0.000 0.629 389 A CB -0.547 18.451 19.000 -0.004 0.000 0.826 389 A HN 0.177 nan 8.150 nan 0.000 0.447 390 R N -0.351 120.147 120.500 -0.003 0.000 2.122 390 R HA -0.184 4.156 4.340 0.000 0.000 0.236 390 R C 1.974 178.275 176.300 0.003 0.000 1.129 390 R CA 2.117 58.214 56.100 -0.005 0.000 0.925 390 R CB -1.345 28.947 30.300 -0.015 0.000 0.850 390 R HN 0.464 nan 8.270 nan 0.000 0.431 391 L N 0.622 121.849 121.223 0.008 0.000 1.976 391 L HA -0.277 4.063 4.340 0.000 0.000 0.223 391 L C 2.293 179.192 176.870 0.048 0.000 1.081 391 L CA 2.952 57.810 54.840 0.030 0.000 0.784 391 L CB -1.439 40.646 42.059 0.043 0.000 0.896 391 L HN 0.561 nan 8.230 nan 0.000 0.438 392 S N -2.673 113.053 115.700 0.043 0.000 2.400 392 S HA -0.219 4.251 4.470 0.000 0.000 0.232 392 S C 1.839 176.459 174.600 0.033 0.000 1.025 392 S CA 1.646 59.873 58.200 0.046 0.000 0.993 392 S CB -1.372 61.846 63.200 0.030 0.000 0.808 392 S HN 0.624 nan 8.310 nan 0.000 0.478 393 T N 2.368 116.935 114.554 0.022 0.000 2.788 393 T HA 0.069 4.419 4.350 0.000 0.000 0.268 393 T C 1.494 176.206 174.700 0.021 0.000 1.044 393 T CA 1.448 63.557 62.100 0.016 0.000 1.139 393 T CB -0.359 68.514 68.868 0.008 0.000 0.867 393 T HN 0.252 nan 8.240 nan 0.000 0.454 394 L N 0.648 121.886 121.223 0.026 0.000 2.145 394 L HA 0.328 4.668 4.340 0.000 0.000 0.201 394 L C 2.754 179.653 176.870 0.047 0.000 1.075 394 L CA 1.151 56.013 54.840 0.037 0.000 0.773 394 L CB -1.323 40.751 42.059 0.026 0.000 0.936 394 L HN 0.157 nan 8.230 nan 0.000 0.451 395 A N 0.091 122.938 122.820 0.045 0.000 1.834 395 A HA -0.189 4.131 4.320 0.000 0.000 0.216 395 A C 2.290 179.882 177.584 0.013 0.000 1.203 395 A CA 1.874 53.928 52.037 0.027 0.000 0.621 395 A CB -1.087 17.975 19.000 0.103 0.000 0.841 395 A HN 0.306 nan 8.150 nan 0.000 0.446 396 L N -0.315 120.927 121.223 0.032 0.000 2.011 396 L HA -0.253 4.087 4.340 0.000 0.000 0.225 396 L C -0.186 176.687 176.870 0.004 0.000 1.084 396 L CA 2.423 57.275 54.840 0.021 0.000 0.791 396 L CB -1.934 40.138 42.059 0.022 0.000 0.898 396 L HN 0.258 nan 8.230 nan 0.000 0.440 397 P HA -0.221 nan 4.420 nan 0.000 0.217 397 P C 1.837 179.125 177.300 -0.020 0.000 1.158 397 P CA 1.624 64.722 63.100 -0.003 0.000 0.887 397 P CB 0.027 31.732 31.700 0.008 0.000 0.792 398 L N -1.567 119.637 121.223 -0.031 0.000 1.993 398 L HA -0.129 4.211 4.340 0.000 0.000 0.206 398 L C 2.521 179.351 176.870 -0.066 0.000 1.074 398 L CA 1.354 56.151 54.840 -0.071 0.000 0.746 398 L CB -1.050 40.936 42.059 -0.121 0.000 0.896 398 L HN -0.131 nan 8.230 nan 0.000 0.435 399 I N 0.330 120.867 120.570 -0.055 0.000 2.236 399 I HA -0.362 3.808 4.170 0.000 0.000 0.249 399 I C 2.712 178.821 176.117 -0.014 0.000 1.102 399 I CA 1.812 63.096 61.300 -0.027 0.000 1.365 399 I CB -0.498 37.507 38.000 0.009 0.000 1.051 399 I HN 0.422 nan 8.210 nan 0.000 0.420 400 S N 0.054 115.745 115.700 -0.016 0.000 2.474 400 S HA -0.185 4.285 4.470 0.000 0.000 0.235 400 S C 1.759 176.341 174.600 -0.030 0.000 0.997 400 S CA 0.722 58.912 58.200 -0.016 0.000 0.949 400 S CB -0.323 62.870 63.200 -0.013 0.000 0.766 400 S HN 0.554 nan 8.310 nan 0.000 0.517 401 Q N 0.586 120.361 119.800 -0.042 0.000 2.389 401 Q HA 0.197 4.537 4.340 0.000 0.000 0.204 401 Q C -0.145 175.814 176.000 -0.068 0.000 0.944 401 Q CA 0.224 55.990 55.803 -0.061 0.000 0.908 401 Q CB 0.049 28.746 28.738 -0.069 0.000 1.002 401 Q HN 0.397 nan 8.270 nan 0.000 0.493 402 V N 4.839 124.725 119.914 -0.047 0.000 2.421 402 V HA 0.068 4.188 4.120 0.000 0.000 0.271 402 V C -1.849 174.222 176.094 -0.040 0.000 1.031 402 V CA -0.990 61.286 62.300 -0.039 0.000 1.032 402 V CB -0.008 31.809 31.823 -0.009 0.000 1.009 402 V HN 0.136 nan 8.190 nan 0.000 0.477 403 P HA 0.419 nan 4.420 nan 0.000 0.279 403 P C 0.131 177.408 177.300 -0.038 0.000 1.252 403 P CA 0.184 63.252 63.100 -0.054 0.000 0.811 403 P CB 1.401 33.055 31.700 -0.077 0.000 1.035 404 G N 1.658 110.442 108.800 -0.027 0.000 2.897 404 G HA2 -0.158 3.802 3.960 0.000 0.000 0.436 404 G HA3 -0.158 3.802 3.960 0.000 0.000 0.436 404 G C 0.616 175.516 174.900 -0.000 0.000 1.079 404 G CA -0.201 44.888 45.100 -0.018 0.000 1.090 404 G HN 0.506 nan 8.290 nan 0.000 0.480 405 E N 0.651 120.854 120.200 0.005 0.000 2.055 405 E HA -0.264 4.086 4.350 0.000 0.000 0.209 405 E C 2.689 179.312 176.600 0.037 0.000 1.036 405 E CA 2.234 58.645 56.400 0.019 0.000 0.849 405 E CB -0.276 29.433 29.700 0.015 0.000 0.767 405 E HN 0.649 nan 8.360 nan 0.000 0.461 406 T N 2.099 116.672 114.554 0.032 0.000 2.602 406 T HA -0.268 4.082 4.350 0.000 0.000 0.264 406 T C 1.797 176.548 174.700 0.085 0.000 1.085 406 T CA 1.620 63.747 62.100 0.045 0.000 1.164 406 T CB -0.496 68.381 68.868 0.015 0.000 0.860 406 T HN 0.148 nan 8.240 nan 0.000 0.442 407 L N 0.363 121.627 121.223 0.069 0.000 1.976 407 L HA -0.121 4.219 4.340 0.000 0.000 0.209 407 L C 2.926 179.896 176.870 0.165 0.000 1.071 407 L CA 1.717 56.629 54.840 0.121 0.000 0.746 407 L CB -0.455 41.646 42.059 0.070 0.000 0.890 407 L HN 0.245 nan 8.230 nan 0.000 0.432 408 R N 0.146 120.703 120.500 0.094 0.000 2.136 408 R HA -0.263 4.077 4.340 0.000 0.000 0.242 408 R C 2.270 178.626 176.300 0.095 0.000 1.131 408 R CA 2.478 58.624 56.100 0.077 0.000 0.937 408 R CB -0.528 29.796 30.300 0.040 0.000 0.863 408 R HN 0.415 nan 8.270 nan 0.000 0.435 409 I N -0.342 120.282 120.570 0.091 0.000 2.151 409 I HA -0.360 3.810 4.170 0.000 0.000 0.243 409 I C 2.347 178.534 176.117 0.116 0.000 1.080 409 I CA 1.692 63.043 61.300 0.086 0.000 1.339 409 I CB -0.526 37.521 38.000 0.079 0.000 1.039 409 I HN 0.332 nan 8.210 nan 0.000 0.409 410 Y N 1.575 121.901 120.300 0.044 0.000 2.145 410 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 410 Y C 2.353 178.307 175.900 0.090 0.000 1.145 410 Y CA 1.611 59.745 58.100 0.056 0.000 1.148 410 Y CB -0.365 38.131 38.460 0.060 0.000 0.981 410 Y HN 0.005 nan 8.280 nan 0.000 0.507 411 L N -0.127 121.150 121.223 0.090 0.000 2.083 411 L HA -0.240 4.100 4.340 0.000 0.000 0.209 411 L C 2.608 179.527 176.870 0.080 0.000 1.083 411 L CA 1.452 56.355 54.840 0.104 0.000 0.752 411 L CB -0.524 41.650 42.059 0.193 0.000 0.899 411 L HN 0.213 nan 8.230 nan 0.000 0.433 412 R N -0.328 120.198 120.500 0.043 0.000 2.091 412 R HA -0.229 4.111 4.340 0.000 0.000 0.238 412 R C 2.247 178.515 176.300 -0.054 0.000 1.136 412 R CA 1.513 57.627 56.100 0.024 0.000 0.959 412 R CB -0.409 29.904 30.300 0.021 0.000 0.856 412 R HN 0.436 nan 8.270 nan 0.000 0.437 413 Q N 0.521 120.251 119.800 -0.116 0.000 2.045 413 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 413 Q C 2.050 177.897 176.000 -0.255 0.000 0.991 413 Q CA 1.583 57.286 55.803 -0.167 0.000 0.851 413 Q CB 0.129 28.759 28.738 -0.180 0.000 0.911 413 Q HN 0.244 nan 8.270 nan 0.000 0.418 414 E N 0.273 120.230 120.200 -0.404 0.000 2.033 414 E HA -0.228 4.122 4.350 0.000 0.000 0.199 414 E C 2.046 178.274 176.600 -0.619 0.000 1.011 414 E CA 1.005 57.058 56.400 -0.578 0.000 0.815 414 E CB -0.549 28.679 29.700 -0.786 0.000 0.755 414 E HN 0.276 nan 8.360 nan 0.000 0.451 415 L N 1.054 121.997 121.223 -0.467 0.000 2.013 415 L HA -0.117 4.223 4.340 0.000 0.000 0.212 415 L C 2.225 179.004 176.870 -0.151 0.000 1.073 415 L CA 2.530 57.247 54.840 -0.206 0.000 0.753 415 L CB -1.139 41.014 42.059 0.157 0.000 0.890 415 L HN 0.165 nan 8.230 nan 0.000 0.432 416 G N -0.923 107.803 108.800 -0.123 0.000 2.446 416 G HA2 -0.417 3.543 3.960 0.000 0.000 0.217 416 G HA3 -0.417 3.543 3.960 0.000 0.000 0.217 416 G C 1.488 176.320 174.900 -0.112 0.000 1.168 416 G CA 1.048 46.094 45.100 -0.091 0.000 0.771 416 G HN 0.549 nan 8.290 nan 0.000 0.551 417 N N 0.392 118.995 118.700 -0.162 0.000 2.039 417 N HA -0.107 4.633 4.740 0.000 0.000 0.193 417 N C 2.233 177.654 175.510 -0.150 0.000 1.044 417 N CA 1.396 54.356 53.050 -0.150 0.000 0.847 417 N CB -0.136 38.242 38.487 -0.183 0.000 1.030 417 N HN 0.005 nan 8.380 nan 0.000 0.422 418 K N 0.265 120.534 120.400 -0.218 0.000 2.107 418 K HA -0.154 4.166 4.320 0.000 0.000 0.211 418 K C 1.686 178.227 176.600 -0.098 0.000 1.049 418 K CA 1.140 57.319 56.287 -0.180 0.000 0.927 418 K CB -0.709 31.642 32.500 -0.248 0.000 0.714 418 K HN 0.388 nan 8.250 nan 0.000 0.452 419 L N 0.013 121.187 121.223 -0.082 0.000 2.612 419 L HA 0.100 4.440 4.340 0.000 0.000 0.230 419 L C 1.003 177.846 176.870 -0.045 0.000 1.140 419 L CA 0.286 55.097 54.840 -0.047 0.000 0.896 419 L CB -0.300 41.741 42.059 -0.030 0.000 1.065 419 L HN 0.345 nan 8.230 nan 0.000 0.447 420 G N 0.987 109.752 108.800 -0.058 0.000 2.258 420 G HA2 -0.303 3.657 3.960 0.000 0.000 0.274 420 G HA3 -0.303 3.657 3.960 0.000 0.000 0.274 420 G C 0.393 175.269 174.900 -0.040 0.000 1.021 420 G CA 0.211 45.282 45.100 -0.048 0.000 0.798 420 G HN 0.353 nan 8.290 nan 0.000 0.507 421 I N -0.856 119.689 120.570 -0.043 0.000 3.079 421 I HA 0.364 4.534 4.170 0.000 0.000 0.295 421 I C 1.308 177.406 176.117 -0.033 0.000 1.094 421 I CA -0.198 61.082 61.300 -0.033 0.000 1.295 421 I CB 0.974 38.955 38.000 -0.031 0.000 1.443 421 I HN -0.014 nan 8.210 nan 0.000 0.607 422 L N 2.707 123.916 121.223 -0.025 0.000 3.186 422 L HA 0.315 4.655 4.340 0.000 0.000 0.317 422 L C -1.262 175.598 176.870 -0.016 0.000 1.296 422 L CA -0.218 54.610 54.840 -0.021 0.000 0.870 422 L CB 0.110 42.158 42.059 -0.018 0.000 1.302 422 L HN 0.556 nan 8.230 nan 0.000 0.590 423 D N 1.880 122.270 120.400 -0.017 0.000 4.494 423 D HA -0.144 4.496 4.640 0.000 0.000 0.243 423 D C -0.389 175.905 176.300 -0.009 0.000 1.082 423 D CA 0.943 54.936 54.000 -0.012 0.000 1.170 423 D CB -0.279 40.515 40.800 -0.010 0.000 0.792 423 D HN 0.540 nan 8.370 nan 0.000 0.376 424 D N -0.295 120.100 120.400 -0.008 0.000 4.051 424 D HA -0.027 4.613 4.640 0.000 0.000 0.224 424 D C -0.721 175.576 176.300 -0.005 0.000 1.327 424 D CA -0.146 53.850 54.000 -0.006 0.000 0.794 424 D CB 0.242 41.038 40.800 -0.007 0.000 1.621 424 D HN 0.122 nan 8.370 nan 0.000 0.649 425 S N 1.016 116.713 115.700 -0.005 0.000 2.422 425 S HA 0.135 4.605 4.470 0.000 0.000 0.283 425 S C 0.104 174.706 174.600 0.002 0.000 1.163 425 S CA -0.368 57.831 58.200 -0.002 0.000 1.054 425 S CB 0.582 63.780 63.200 -0.003 0.000 0.967 425 S HN 0.269 nan 8.310 nan 0.000 0.499 426 Q N 3.043 122.845 119.800 0.004 0.000 2.304 426 Q HA 0.357 4.697 4.340 0.000 0.000 0.315 426 Q C -0.399 175.605 176.000 0.006 0.000 1.075 426 Q CA 0.824 56.629 55.803 0.004 0.000 0.988 426 Q CB 0.078 28.819 28.738 0.005 0.000 1.146 426 Q HN 0.731 nan 8.270 nan 0.000 0.383 427 L N 0.000 121.226 121.223 0.004 0.000 2.949 427 L HA 0.000 4.340 4.340 0.000 0.000 0.249 427 L CA 0.000 54.843 54.840 0.005 0.000 0.813 427 L CB 0.000 42.063 42.059 0.007 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502