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 3gd4_1_A DATA FIRST_RESID 128 DATA SEQUENCE PSHVPFLLIG GGTAAFAAAR SIRARDPGAR VLIVSEDPEL PYMRPPLSKE DATA SEQUENCE LWFSDDPNVT KTLQFRQWNG KERSIYFQPP SFYVSAQDLP NIENGGVAVL DATA SEQUENCE TGKKVVHLDV RGNMVKLNDG SQITFEKCLI ATGGTPRSLS AIDRAGAEVK DATA SEQUENCE SRTTLFRKIG DFRALEKISR EVKSITVIGG GFLGSELACA LGRKSQASGI DATA SEQUENCE EVIQLFPEKG NMGKILPQYL SNWTMEKVKR EGVKVMPNAI VQSVGVSGGR DATA SEQUENCE LLIKLKDGRK VETDHIVTAV GLEPNVELAK TGGLEIDSDF GGFRVNAELQ DATA SEQUENCE ARSNIWVAGD AACFYDIKLG RRRVEHHDHA VVSGRLAGEN MTGAAKPYWH DATA SEQUENCE QSMFWSDLGP DVGYEAIGLV DSSLPTVGVF AKAXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXEA SEITIPXXXX XXXXXXXXXE DYGKGVIFYL RDKVVVGIVL DATA SEQUENCE WNVFNRMPIA RKIIKDGEQH EDLNEVAKLF NIH 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 128 P HA 0.000 nan 4.420 nan 0.000 0.216 128 P C 0.000 177.328 177.300 0.047 0.000 1.155 128 P CA 0.000 63.117 63.100 0.029 0.000 0.800 128 P CB 0.000 31.709 31.700 0.016 0.000 0.726 129 S N 0.630 116.366 115.700 0.059 0.000 2.655 129 S HA 0.690 5.161 4.470 0.002 0.000 0.265 129 S C -0.094 174.585 174.600 0.132 0.000 1.240 129 S CA -0.382 57.867 58.200 0.082 0.000 0.986 129 S CB 1.449 64.689 63.200 0.066 0.000 0.985 129 S HN 0.625 nan 8.310 nan 0.000 0.562 130 H N -1.683 117.404 119.070 0.028 0.000 2.851 130 H HA 0.732 5.289 4.556 0.002 0.000 0.372 130 H C -1.597 173.760 175.328 0.048 0.000 1.158 130 H CA -0.774 55.291 56.048 0.030 0.000 1.159 130 H CB 1.774 31.536 29.762 0.001 0.000 1.757 130 H HN 0.601 nan 8.280 nan 0.000 0.546 131 V N 6.358 125.917 119.914 -0.591 0.000 2.851 131 V HA 0.316 4.437 4.120 0.002 0.000 0.307 131 V C -2.293 173.514 176.094 -0.478 0.000 1.129 131 V CA -2.104 59.994 62.300 -0.336 0.000 0.932 131 V CB 2.439 34.211 31.823 -0.086 0.000 1.024 131 V HN 0.784 nan 8.190 nan 0.000 0.426 132 P HA 0.014 nan 4.420 nan 0.000 0.214 132 P C -0.286 176.723 177.300 -0.486 0.000 1.162 132 P CA 1.324 64.213 63.100 -0.352 0.000 0.879 132 P CB 0.130 31.645 31.700 -0.309 0.000 0.786 133 F N -0.717 119.214 119.950 -0.032 0.000 2.402 133 F HA 0.412 4.940 4.527 0.002 0.000 0.355 133 F C 0.109 175.868 175.800 -0.069 0.000 1.123 133 F CA -1.093 56.877 58.000 -0.049 0.000 1.021 133 F CB 0.934 39.885 39.000 -0.082 0.000 1.160 133 F HN -0.259 nan 8.300 nan 0.000 0.451 134 L N 5.686 126.926 121.223 0.029 0.000 2.305 134 L HA 0.622 4.963 4.340 0.002 0.000 0.284 134 L C -1.291 175.525 176.870 -0.090 0.000 1.013 134 L CA -0.468 54.344 54.840 -0.047 0.000 0.819 134 L CB 0.916 42.910 42.059 -0.109 0.000 1.227 134 L HN 0.485 nan 8.230 nan 0.000 0.417 135 L N 6.570 127.763 121.223 -0.049 0.000 2.287 135 L HA 0.522 4.863 4.340 0.002 0.000 0.287 135 L C -0.478 176.356 176.870 -0.059 0.000 1.022 135 L CA -0.603 54.199 54.840 -0.063 0.000 0.814 135 L CB 1.421 43.452 42.059 -0.047 0.000 1.217 135 L HN 0.535 nan 8.230 nan 0.000 0.420 136 I N 3.086 123.607 120.570 -0.081 0.000 2.315 136 I HA 0.623 4.794 4.170 0.002 0.000 0.291 136 I C 0.701 176.799 176.117 -0.032 0.000 1.006 136 I CA -0.178 61.088 61.300 -0.057 0.000 1.265 136 I CB 1.265 39.215 38.000 -0.083 0.000 1.387 136 I HN 0.836 nan 8.210 nan 0.000 0.475 137 G N 3.723 112.519 108.800 -0.007 0.000 2.911 137 G HA2 0.017 3.978 3.960 0.002 0.000 0.686 137 G HA3 0.017 3.978 3.960 0.002 0.000 0.686 137 G C -0.049 174.856 174.900 0.008 0.000 1.136 137 G CA -0.486 44.618 45.100 0.007 0.000 0.764 137 G HN 1.013 nan 8.290 nan 0.000 0.626 138 G N 0.540 109.348 108.800 0.014 0.000 4.291 138 G HA2 0.697 4.659 3.960 0.002 0.000 0.304 138 G HA3 0.697 4.659 3.960 0.002 0.000 0.304 138 G C 0.771 175.697 174.900 0.042 0.000 1.264 138 G CA 0.905 46.021 45.100 0.027 0.000 1.039 138 G HN 1.344 nan 8.290 nan 0.000 0.578 139 G N -0.376 108.446 108.800 0.037 0.000 2.890 139 G HA2 0.387 4.348 3.960 0.002 0.000 0.189 139 G HA3 0.387 4.348 3.960 0.002 0.000 0.189 139 G C 1.069 176.039 174.900 0.118 0.000 1.342 139 G CA 0.358 45.487 45.100 0.047 0.000 1.026 139 G HN 0.039 nan 8.290 nan 0.000 0.579 140 T N 0.905 115.534 114.554 0.125 0.000 2.821 140 T HA -0.026 4.326 4.350 0.002 0.000 0.267 140 T C 2.667 177.292 174.700 -0.125 0.000 1.046 140 T CA 1.840 63.922 62.100 -0.030 0.000 1.139 140 T CB -0.357 68.564 68.868 0.090 0.000 0.871 140 T HN 0.537 nan 8.240 nan 0.000 0.454 141 A N 1.439 124.226 122.820 -0.056 0.000 1.873 141 A HA 0.268 4.589 4.320 0.002 0.000 0.215 141 A C 2.657 180.191 177.584 -0.083 0.000 1.186 141 A CA 1.635 53.626 52.037 -0.077 0.000 0.616 141 A CB -1.122 17.854 19.000 -0.040 0.000 0.823 141 A HN 0.483 nan 8.150 nan 0.000 0.442 142 A N -1.073 121.722 122.820 -0.042 0.000 1.902 142 A HA -0.074 4.247 4.320 0.002 0.000 0.217 142 A C 2.069 179.620 177.584 -0.055 0.000 1.181 142 A CA 1.661 53.674 52.037 -0.040 0.000 0.623 142 A CB -0.775 18.226 19.000 0.001 0.000 0.818 142 A HN 0.674 nan 8.150 nan 0.000 0.443 143 F N 0.972 120.826 119.950 -0.160 0.000 2.095 143 F HA -0.105 4.423 4.527 0.002 0.000 0.298 143 F C 2.501 178.157 175.800 -0.240 0.000 1.104 143 F CA 1.470 59.351 58.000 -0.198 0.000 1.232 143 F CB -0.383 38.358 39.000 -0.431 0.000 0.987 143 F HN 0.237 nan 8.300 nan 0.000 0.475 144 A N 0.089 122.764 122.820 -0.243 0.000 1.969 144 A HA 0.034 4.356 4.320 0.002 0.000 0.218 144 A C 2.342 179.750 177.584 -0.293 0.000 1.169 144 A CA 1.432 53.309 52.037 -0.268 0.000 0.635 144 A CB -1.432 17.465 19.000 -0.172 0.000 0.810 144 A HN 0.499 nan 8.150 nan 0.000 0.445 145 A N 0.013 122.681 122.820 -0.254 0.000 1.898 145 A HA 0.208 4.529 4.320 0.002 0.000 0.216 145 A C 2.501 179.898 177.584 -0.313 0.000 1.181 145 A CA 1.873 53.756 52.037 -0.255 0.000 0.620 145 A CB -1.018 17.861 19.000 -0.201 0.000 0.819 145 A HN 0.999 nan 8.150 nan 0.000 0.442 146 A N 0.882 123.509 122.820 -0.322 0.000 1.883 146 A HA -0.226 4.095 4.320 0.002 0.000 0.217 146 A C 2.255 179.601 177.584 -0.396 0.000 1.186 146 A CA 2.047 53.883 52.037 -0.335 0.000 0.624 146 A CB -0.552 18.277 19.000 -0.286 0.000 0.822 146 A HN 0.722 nan 8.150 nan 0.000 0.444 147 R N -1.307 118.894 120.500 -0.498 0.000 2.193 147 R HA 0.060 4.401 4.340 0.002 0.000 0.213 147 R C 2.114 178.232 176.300 -0.303 0.000 1.055 147 R CA 1.568 57.416 56.100 -0.420 0.000 0.995 147 R CB -0.530 29.475 30.300 -0.493 0.000 0.893 147 R HN 0.327 nan 8.270 nan 0.000 0.459 148 S N 0.806 116.327 115.700 -0.300 0.000 2.371 148 S HA 0.035 4.506 4.470 0.002 0.000 0.224 148 S C 1.865 176.289 174.600 -0.295 0.000 1.029 148 S CA 0.793 58.838 58.200 -0.259 0.000 0.978 148 S CB -0.121 62.931 63.200 -0.247 0.000 0.833 148 S HN 0.354 nan 8.310 nan 0.000 0.466 149 I N 1.355 121.696 120.570 -0.381 0.000 2.179 149 I HA -0.179 3.993 4.170 0.002 0.000 0.242 149 I C 2.713 178.577 176.117 -0.422 0.000 1.088 149 I CA 1.072 62.061 61.300 -0.518 0.000 1.357 149 I CB -0.233 37.301 38.000 -0.776 0.000 1.051 149 I HN 0.182 nan 8.210 nan 0.000 0.409 150 R N 0.747 121.039 120.500 -0.347 0.000 2.096 150 R HA -0.111 4.230 4.340 0.002 0.000 0.235 150 R C 2.301 178.484 176.300 -0.196 0.000 1.127 150 R CA 1.555 57.505 56.100 -0.250 0.000 0.968 150 R CB -0.939 29.226 30.300 -0.225 0.000 0.861 150 R HN 0.397 nan 8.270 nan 0.000 0.440 151 A N 1.100 123.802 122.820 -0.196 0.000 1.902 151 A HA -0.130 4.191 4.320 0.002 0.000 0.217 151 A C 2.228 179.730 177.584 -0.136 0.000 1.181 151 A CA 1.188 53.135 52.037 -0.151 0.000 0.623 151 A CB -0.264 18.649 19.000 -0.144 0.000 0.818 151 A HN 0.202 nan 8.150 nan 0.000 0.443 152 R N -1.338 119.066 120.500 -0.161 0.000 2.140 152 R HA 0.025 4.366 4.340 0.002 0.000 0.213 152 R C -0.072 176.160 176.300 -0.114 0.000 1.059 152 R CA 0.885 56.905 56.100 -0.133 0.000 1.000 152 R CB 0.190 30.400 30.300 -0.149 0.000 0.910 152 R HN 0.350 nan 8.270 nan 0.000 0.455 153 D N 1.136 121.448 120.400 -0.147 0.000 2.483 153 D HA 0.216 4.857 4.640 0.002 0.000 0.281 153 D C -2.604 173.640 176.300 -0.093 0.000 1.174 153 D CA -2.105 51.837 54.000 -0.096 0.000 0.938 153 D CB 1.266 42.006 40.800 -0.101 0.000 1.002 153 D HN -0.064 nan 8.370 nan 0.000 0.501 154 P HA 0.224 nan 4.420 nan 0.000 0.271 154 P C 0.785 178.059 177.300 -0.044 0.000 1.216 154 P CA 0.279 63.336 63.100 -0.072 0.000 0.776 154 P CB 0.896 32.559 31.700 -0.061 0.000 0.881 155 G N 1.193 109.966 108.800 -0.045 0.000 2.141 155 G HA2 -0.114 3.847 3.960 0.002 0.000 0.242 155 G HA3 -0.114 3.847 3.960 0.002 0.000 0.242 155 G C 0.366 175.277 174.900 0.019 0.000 0.982 155 G CA -0.072 45.020 45.100 -0.013 0.000 0.662 155 G HN 0.835 nan 8.290 nan 0.000 0.527 156 A N 0.105 122.923 122.820 -0.003 0.000 2.425 156 A HA 0.707 5.028 4.320 0.002 0.000 0.249 156 A C 0.759 178.389 177.584 0.077 0.000 1.084 156 A CA 0.026 52.105 52.037 0.070 0.000 0.781 156 A CB 0.302 19.213 19.000 -0.148 0.000 1.019 156 A HN 0.539 nan 8.150 nan 0.000 0.490 157 R N 1.315 121.934 120.500 0.198 0.000 2.255 157 R HA 0.528 4.869 4.340 0.002 0.000 0.326 157 R C -1.487 174.938 176.300 0.208 0.000 0.986 157 R CA -0.486 55.702 56.100 0.146 0.000 0.847 157 R CB 1.484 31.854 30.300 0.115 0.000 1.111 157 R HN 0.381 nan 8.270 nan 0.000 0.452 158 V N 4.878 124.860 119.914 0.113 0.000 2.525 158 V HA 0.271 4.392 4.120 0.002 0.000 0.299 158 V C -0.928 175.208 176.094 0.070 0.000 1.034 158 V CA -0.903 61.456 62.300 0.099 0.000 0.863 158 V CB 1.824 33.639 31.823 -0.013 0.000 0.999 158 V HN 0.513 nan 8.190 nan 0.000 0.423 159 L N 6.662 127.923 121.223 0.063 0.000 2.280 159 L HA 0.635 4.976 4.340 0.002 0.000 0.287 159 L C -0.442 176.442 176.870 0.023 0.000 1.023 159 L CA 0.145 55.010 54.840 0.042 0.000 0.819 159 L CB 1.032 43.112 42.059 0.035 0.000 1.212 159 L HN 0.548 nan 8.230 nan 0.000 0.420 160 I N 5.865 126.446 120.570 0.018 0.000 2.325 160 I HA 0.284 4.455 4.170 0.002 0.000 0.291 160 I C -0.531 175.584 176.117 -0.003 0.000 1.019 160 I CA -0.611 60.690 61.300 0.002 0.000 1.302 160 I CB 1.406 39.408 38.000 0.004 0.000 1.401 160 I HN 0.289 nan 8.210 nan 0.000 0.485 161 V N 5.572 125.485 119.914 -0.002 0.000 2.370 161 V HA 0.324 4.445 4.120 0.002 0.000 0.283 161 V C 0.099 176.197 176.094 0.007 0.000 1.023 161 V CA -0.340 61.963 62.300 0.006 0.000 0.857 161 V CB 1.420 33.252 31.823 0.015 0.000 0.985 161 V HN 0.780 nan 8.190 nan 0.000 0.443 162 S N 3.009 118.714 115.700 0.009 0.000 2.756 162 S HA 0.307 4.778 4.470 0.002 0.000 0.303 162 S C 0.882 175.498 174.600 0.025 0.000 1.135 162 S CA -0.463 57.746 58.200 0.015 0.000 1.066 162 S CB 1.364 64.569 63.200 0.008 0.000 1.008 162 S HN 0.925 nan 8.310 nan 0.000 0.482 163 E N 2.400 122.619 120.200 0.032 0.000 2.265 163 E HA -0.107 4.244 4.350 0.002 0.000 0.196 163 E C 0.201 176.826 176.600 0.042 0.000 0.996 163 E CA 0.463 56.885 56.400 0.037 0.000 0.832 163 E CB -0.089 29.636 29.700 0.040 0.000 0.756 163 E HN 0.598 nan 8.360 nan 0.000 0.491 164 D N 1.631 122.060 120.400 0.048 0.000 2.425 164 D HA 0.028 4.670 4.640 0.002 0.000 0.247 164 D C -1.627 174.715 176.300 0.069 0.000 1.147 164 D CA -2.288 51.753 54.000 0.068 0.000 0.879 164 D CB 1.493 42.346 40.800 0.090 0.000 1.179 164 D HN -0.127 nan 8.370 nan 0.000 0.456 165 P HA -0.075 nan 4.420 nan 0.000 0.220 165 P C -0.050 177.299 177.300 0.081 0.000 1.148 165 P CA 0.811 63.946 63.100 0.058 0.000 0.803 165 P CB 0.259 31.988 31.700 0.049 0.000 0.782 166 E N -0.109 120.176 120.200 0.141 0.000 2.366 166 E HA 0.146 4.498 4.350 0.002 0.000 0.266 166 E C 0.461 177.205 176.600 0.240 0.000 1.051 166 E CA -0.300 56.241 56.400 0.236 0.000 0.884 166 E CB 0.588 30.520 29.700 0.386 0.000 1.006 166 E HN 0.160 nan 8.360 nan 0.000 0.417 167 L N 2.972 124.349 121.223 0.257 0.000 2.466 167 L HA 0.187 4.528 4.340 0.002 0.000 0.257 167 L C -2.004 175.095 176.870 0.382 0.000 1.189 167 L CA -1.909 53.037 54.840 0.177 0.000 0.813 167 L CB 0.026 42.122 42.059 0.061 0.000 1.118 167 L HN 0.177 nan 8.230 nan 0.000 0.471 168 P HA -0.052 nan 4.420 nan 0.000 0.256 168 P C -1.599 175.954 177.300 0.421 0.000 1.173 168 P CA 0.635 63.945 63.100 0.351 0.000 0.768 168 P CB -0.129 31.864 31.700 0.489 0.000 0.758 169 Y N 1.573 121.920 120.300 0.078 0.000 2.605 169 Y HA 0.679 5.230 4.550 0.002 0.000 0.343 169 Y C -0.053 175.465 175.900 -0.636 0.000 1.036 169 Y CA -2.066 55.760 58.100 -0.456 0.000 1.065 169 Y CB 1.089 39.171 38.460 -0.629 0.000 1.288 169 Y HN 0.220 nan 8.280 nan 0.000 0.481 170 M N 2.041 121.159 119.600 -0.802 0.000 2.216 170 M HA 0.545 5.026 4.480 0.002 0.000 0.356 170 M C -0.396 175.874 176.300 -0.050 0.000 1.205 170 M CA -0.252 54.816 55.300 -0.387 0.000 1.122 170 M CB 1.915 34.299 32.600 -0.360 0.000 1.571 170 M HN 0.909 nan 8.290 nan 0.000 0.464 171 R N 1.865 122.391 120.500 0.044 0.000 2.173 171 R HA 0.128 4.469 4.340 0.002 0.000 0.208 171 R C -1.040 175.250 176.300 -0.016 0.000 1.035 171 R CA 0.357 56.498 56.100 0.069 0.000 1.004 171 R CB -1.426 28.923 30.300 0.082 0.000 0.917 171 R HN 0.595 nan 8.270 nan 0.000 0.462 172 P HA -0.146 nan 4.420 nan 0.000 0.217 172 P C -1.569 175.603 177.300 -0.212 0.000 1.158 172 P CA 1.693 64.723 63.100 -0.116 0.000 0.887 172 P CB -0.892 30.789 31.700 -0.032 0.000 0.792 173 P HA -0.064 nan 4.420 nan 0.000 0.223 173 P C 1.299 178.322 177.300 -0.461 0.000 1.151 173 P CA 0.970 63.674 63.100 -0.659 0.000 0.787 173 P CB -0.573 30.447 31.700 -1.132 0.000 0.788 174 L N -0.701 120.347 121.223 -0.291 0.000 2.349 174 L HA -0.115 4.226 4.340 0.002 0.000 0.220 174 L C 1.705 178.781 176.870 0.344 0.000 1.130 174 L CA 1.757 56.521 54.840 -0.127 0.000 0.791 174 L CB -0.873 41.258 42.059 0.121 0.000 0.918 174 L HN 0.155 nan 8.230 nan 0.000 0.444 175 S N -2.905 112.881 115.700 0.143 0.000 2.650 175 S HA 0.218 4.689 4.470 0.002 0.000 0.240 175 S C 0.650 175.190 174.600 -0.101 0.000 1.007 175 S CA -0.474 57.758 58.200 0.053 0.000 0.984 175 S CB 0.754 63.913 63.200 -0.068 0.000 0.910 175 S HN 0.280 nan 8.310 nan 0.000 0.509 176 K N 1.844 122.126 120.400 -0.198 0.000 3.149 176 K HA 0.259 4.580 4.320 0.002 0.000 0.270 176 K C 1.073 177.027 176.600 -1.076 0.000 1.757 176 K CA 0.433 56.318 56.287 -0.670 0.000 1.163 176 K CB -0.245 32.030 32.500 -0.376 0.000 2.516 176 K HN 0.001 nan 8.250 nan 0.000 0.565 177 E N 2.069 121.816 120.200 -0.755 0.000 2.347 177 E HA -0.093 4.259 4.350 0.002 0.000 0.196 177 E C 1.735 178.164 176.600 -0.284 0.000 1.008 177 E CA 0.879 56.974 56.400 -0.509 0.000 0.852 177 E CB -0.007 29.552 29.700 -0.235 0.000 0.783 177 E HN 0.427 nan 8.360 nan 0.000 0.505 178 L N -1.075 119.909 121.223 -0.398 0.000 2.395 178 L HA 0.019 4.360 4.340 0.002 0.000 0.218 178 L C 1.777 178.536 176.870 -0.185 0.000 1.130 178 L CA 0.694 55.305 54.840 -0.382 0.000 0.826 178 L CB -0.329 41.164 42.059 -0.942 0.000 0.941 178 L HN 0.109 nan 8.230 nan 0.000 0.451 179 W N -1.110 120.139 121.300 -0.085 0.000 2.576 179 W HA 0.064 4.725 4.660 0.001 0.000 0.275 179 W C 2.160 178.828 176.519 0.248 0.000 1.241 179 W CA 0.215 57.639 57.345 0.130 0.000 1.328 179 W CB -0.262 29.253 29.460 0.091 0.000 1.092 179 W HN -0.072 nan 8.180 nan 0.000 0.586 180 F N -0.490 119.625 119.950 0.274 0.000 2.456 180 F HA 0.006 4.534 4.527 0.002 0.000 0.298 180 F C 1.739 177.618 175.800 0.131 0.000 1.104 180 F CA 0.001 58.107 58.000 0.176 0.000 1.435 180 F CB -0.605 38.475 39.000 0.133 0.000 1.078 180 F HN -0.400 nan 8.300 nan 0.000 0.546 181 S N 1.001 116.874 115.700 0.289 0.000 2.558 181 S HA -0.088 4.384 4.470 0.002 0.000 0.293 181 S C 0.652 175.347 174.600 0.159 0.000 1.292 181 S CA -0.264 58.043 58.200 0.179 0.000 1.063 181 S CB 0.212 63.482 63.200 0.115 0.000 0.831 181 S HN 0.177 nan 8.310 nan 0.000 0.499 182 D N 2.092 122.562 120.400 0.117 0.000 2.368 182 D HA 0.080 4.721 4.640 0.002 0.000 0.218 182 D C -0.240 176.096 176.300 0.060 0.000 1.112 182 D CA -0.061 53.993 54.000 0.090 0.000 0.834 182 D CB 0.076 40.921 40.800 0.075 0.000 0.953 182 D HN 0.544 nan 8.370 nan 0.000 0.505 183 D N 1.580 122.014 120.400 0.056 0.000 2.371 183 D HA 0.030 4.671 4.640 0.002 0.000 0.256 183 D C -1.574 174.742 176.300 0.026 0.000 1.193 183 D CA -1.594 52.426 54.000 0.034 0.000 0.881 183 D CB 1.990 42.807 40.800 0.029 0.000 1.143 183 D HN -0.061 nan 8.370 nan 0.000 0.473 184 P HA 0.001 nan 4.420 nan 0.000 0.230 184 P C 0.319 177.615 177.300 -0.007 0.000 1.158 184 P CA 0.507 63.610 63.100 0.004 0.000 0.769 184 P CB 0.371 32.072 31.700 0.001 0.000 0.807 185 N N -1.480 117.219 118.700 -0.002 0.000 2.203 185 N HA 0.015 4.756 4.740 0.002 0.000 0.207 185 N C 1.384 176.896 175.510 0.003 0.000 1.130 185 N CA -0.005 53.041 53.050 -0.006 0.000 0.861 185 N CB -0.277 38.206 38.487 -0.007 0.000 1.005 185 N HN -0.041 nan 8.380 nan 0.000 0.507 186 V N 1.418 121.342 119.914 0.017 0.000 2.490 186 V HA -0.210 3.911 4.120 0.002 0.000 0.250 186 V C 2.247 178.396 176.094 0.091 0.000 1.061 186 V CA 2.534 64.857 62.300 0.039 0.000 1.064 186 V CB -0.756 31.098 31.823 0.050 0.000 0.670 186 V HN 0.448 nan 8.190 nan 0.000 0.461 187 T N -2.174 112.425 114.554 0.076 0.000 2.915 187 T HA -0.167 4.184 4.350 0.002 0.000 0.269 187 T C 1.737 176.463 174.700 0.043 0.000 1.071 187 T CA 1.526 63.681 62.100 0.090 0.000 1.132 187 T CB -0.317 68.460 68.868 -0.151 0.000 0.878 187 T HN 0.595 nan 8.240 nan 0.000 0.479 188 K N 1.300 121.706 120.400 0.010 0.000 2.098 188 K HA 0.046 4.367 4.320 0.002 0.000 0.203 188 K C 2.828 179.434 176.600 0.010 0.000 1.051 188 K CA 1.513 57.800 56.287 0.001 0.000 0.957 188 K CB -0.397 32.097 32.500 -0.011 0.000 0.738 188 K HN 0.553 nan 8.250 nan 0.000 0.447 189 T N -0.589 113.971 114.554 0.009 0.000 2.937 189 T HA 0.010 4.361 4.350 0.002 0.000 0.260 189 T C 0.744 175.449 174.700 0.009 0.000 1.051 189 T CA 0.139 62.242 62.100 0.005 0.000 1.141 189 T CB -0.136 68.728 68.868 -0.007 0.000 0.879 189 T HN 0.020 nan 8.240 nan 0.000 0.459 190 L N 1.030 122.244 121.223 -0.015 0.000 3.843 190 L HA -0.140 4.201 4.340 0.002 0.000 0.411 190 L C -0.092 176.764 176.870 -0.024 0.000 1.205 190 L CA 0.712 55.501 54.840 -0.085 0.000 0.945 190 L CB -2.514 39.466 42.059 -0.133 0.000 1.929 190 L HN 0.609 nan 8.230 nan 0.000 0.934 191 Q N -0.110 119.690 119.800 0.001 0.000 2.257 191 Q HA 0.824 5.165 4.340 0.002 0.000 0.262 191 Q C -0.331 175.718 176.000 0.082 0.000 0.997 191 Q CA -0.564 55.230 55.803 -0.014 0.000 0.873 191 Q CB 2.529 31.223 28.738 -0.074 0.000 1.312 191 Q HN 0.248 nan 8.270 nan 0.000 0.450 192 F N -2.150 117.729 119.950 -0.119 0.000 2.631 192 F HA 0.574 5.103 4.527 0.002 0.000 0.308 192 F C -0.960 174.783 175.800 -0.096 0.000 1.097 192 F CA -1.321 56.618 58.000 -0.100 0.000 0.952 192 F CB 1.166 40.093 39.000 -0.121 0.000 1.307 192 F HN 0.243 nan 8.300 nan 0.000 0.450 193 R N 2.583 123.108 120.500 0.042 0.000 2.308 193 R HA 0.343 4.684 4.340 0.002 0.000 0.305 193 R C -0.358 175.954 176.300 0.019 0.000 1.053 193 R CA -0.618 55.441 56.100 -0.069 0.000 0.957 193 R CB 1.428 31.716 30.300 -0.019 0.000 1.022 193 R HN 0.804 nan 8.270 nan 0.000 0.461 194 Q N 0.978 120.660 119.800 -0.198 0.000 2.225 194 Q HA 0.018 4.359 4.340 0.002 0.000 0.177 194 Q C 1.208 177.133 176.000 -0.125 0.000 1.073 194 Q CA -0.248 55.439 55.803 -0.194 0.000 1.134 194 Q CB 0.184 28.492 28.738 -0.717 0.000 1.210 194 Q HN 0.715 nan 8.270 nan 0.000 0.599 195 W N 1.017 122.322 121.300 0.009 0.000 2.318 195 W HA -0.250 4.410 4.660 -0.000 0.000 0.313 195 W C 1.286 177.788 176.519 -0.028 0.000 1.221 195 W CA 1.521 58.851 57.345 -0.024 0.000 1.266 195 W CB -0.834 28.588 29.460 -0.064 0.000 1.150 195 W HN 0.617 nan 8.180 nan 0.000 0.496 196 N N 0.511 118.954 118.700 -0.428 0.000 2.512 196 N HA 0.080 4.821 4.740 0.002 0.000 0.183 196 N C 1.664 177.074 175.510 -0.168 0.000 1.073 196 N CA 1.591 54.514 53.050 -0.212 0.000 0.911 196 N CB -0.745 37.556 38.487 -0.309 0.000 0.964 196 N HN 0.604 nan 8.380 nan 0.000 0.447 197 G N -0.610 108.069 108.800 -0.200 0.000 2.175 197 G HA2 -0.296 3.665 3.960 0.002 0.000 0.244 197 G HA3 -0.296 3.665 3.960 0.002 0.000 0.244 197 G C -0.284 174.506 174.900 -0.183 0.000 0.982 197 G CA 0.024 45.043 45.100 -0.136 0.000 0.641 197 G HN 0.445 nan 8.290 nan 0.000 0.527 198 K N 0.977 121.208 120.400 -0.281 0.000 2.368 198 K HA 0.370 4.691 4.320 0.002 0.000 0.282 198 K C 0.424 176.823 176.600 -0.336 0.000 1.035 198 K CA -0.190 55.924 56.287 -0.289 0.000 0.973 198 K CB 1.055 33.358 32.500 -0.328 0.000 0.957 198 K HN 0.419 nan 8.250 nan 0.000 0.474 199 E N 2.157 122.186 120.200 -0.284 0.000 2.349 199 E HA 0.143 4.494 4.350 0.002 0.000 0.265 199 E C -0.528 175.809 176.600 -0.438 0.000 1.064 199 E CA -0.352 55.848 56.400 -0.333 0.000 0.886 199 E CB 0.914 30.480 29.700 -0.223 0.000 1.036 199 E HN 0.384 nan 8.360 nan 0.000 0.413 200 R N 1.426 121.533 120.500 -0.656 0.000 2.643 200 R HA 0.293 4.635 4.340 0.002 0.000 0.269 200 R C -1.478 174.428 176.300 -0.657 0.000 1.037 200 R CA -0.588 55.093 56.100 -0.698 0.000 0.894 200 R CB 1.785 31.553 30.300 -0.888 0.000 1.238 200 R HN 0.458 nan 8.270 nan 0.000 0.459 201 S N 2.621 118.134 115.700 -0.312 0.000 2.610 201 S HA 0.233 4.704 4.470 0.002 0.000 0.273 201 S C 1.535 176.127 174.600 -0.014 0.000 1.274 201 S CA -0.792 57.343 58.200 -0.108 0.000 1.023 201 S CB 0.611 63.818 63.200 0.012 0.000 0.962 201 S HN 0.624 nan 8.310 nan 0.000 0.523 202 I N 0.963 121.526 120.570 -0.011 0.000 2.676 202 I HA 0.105 4.277 4.170 0.002 0.000 0.259 202 I C -0.124 175.786 176.117 -0.345 0.000 1.194 202 I CA 0.212 61.428 61.300 -0.140 0.000 1.473 202 I CB -0.454 37.349 38.000 -0.329 0.000 1.096 202 I HN 0.468 nan 8.210 nan 0.000 0.443 203 Y N 0.921 121.142 120.300 -0.132 0.000 2.497 203 Y HA 0.135 4.685 4.550 0.002 0.000 0.334 203 Y C 1.130 176.877 175.900 -0.255 0.000 1.199 203 Y CA -0.145 57.871 58.100 -0.139 0.000 1.425 203 Y CB 0.034 38.469 38.460 -0.041 0.000 1.291 203 Y HN -0.108 nan 8.280 nan 0.000 0.562 204 F N 0.171 120.101 119.950 -0.032 0.000 2.113 204 F HA -0.145 4.383 4.527 0.002 0.000 0.297 204 F C 1.015 176.648 175.800 -0.279 0.000 1.103 204 F CA 1.185 58.957 58.000 -0.379 0.000 1.248 204 F CB -0.157 38.077 39.000 -1.276 0.000 0.999 204 F HN 0.498 nan 8.300 nan 0.000 0.475 205 Q N -0.183 119.626 119.800 0.015 0.000 2.495 205 Q HA 0.462 4.803 4.340 0.002 0.000 0.287 205 Q C -2.945 172.957 176.000 -0.163 0.000 1.078 205 Q CA -2.426 53.321 55.803 -0.094 0.000 0.793 205 Q CB 1.900 30.687 28.738 0.080 0.000 1.459 205 Q HN -0.190 nan 8.270 nan 0.000 0.422 206 P HA 0.142 nan 4.420 nan 0.000 0.272 206 P C -2.131 175.097 177.300 -0.119 0.000 1.230 206 P CA -1.319 61.583 63.100 -0.331 0.000 0.788 206 P CB 0.209 31.622 31.700 -0.477 0.000 0.949 207 P HA -0.202 nan 4.420 nan 0.000 0.218 207 P C 1.695 179.128 177.300 0.222 0.000 1.146 207 P CA 1.883 65.088 63.100 0.175 0.000 0.820 207 P CB -0.386 31.325 31.700 0.019 0.000 0.778 208 S N -1.913 113.859 115.700 0.121 0.000 2.419 208 S HA -0.140 4.331 4.470 0.002 0.000 0.233 208 S C 1.628 176.417 174.600 0.315 0.000 1.016 208 S CA 0.901 59.215 58.200 0.191 0.000 0.974 208 S CB -1.466 61.839 63.200 0.175 0.000 0.786 208 S HN -0.049 nan 8.310 nan 0.000 0.492 209 F N 1.278 121.180 119.950 -0.081 0.000 2.699 209 F HA 0.343 4.871 4.527 0.002 0.000 0.298 209 F C 0.368 175.993 175.800 -0.291 0.000 1.154 209 F CA -1.273 56.607 58.000 -0.200 0.000 1.457 209 F CB -0.945 37.901 39.000 -0.257 0.000 1.106 209 F HN 0.177 nan 8.300 nan 0.000 0.585 210 Y N -0.954 119.491 120.300 0.241 0.000 2.376 210 Y HA 0.451 5.003 4.550 0.002 0.000 0.325 210 Y C 0.455 176.414 175.900 0.097 0.000 1.199 210 Y CA -1.947 56.243 58.100 0.150 0.000 1.206 210 Y CB 0.776 39.321 38.460 0.141 0.000 1.229 210 Y HN -0.262 nan 8.280 nan 0.000 0.480 211 V N -0.185 119.874 119.914 0.241 0.000 2.863 211 V HA 0.648 4.769 4.120 0.002 0.000 0.307 211 V C 0.277 176.454 176.094 0.138 0.000 1.061 211 V CA -0.907 61.481 62.300 0.146 0.000 1.024 211 V CB 1.257 33.137 31.823 0.095 0.000 1.049 211 V HN 0.861 nan 8.190 nan 0.000 0.471 212 S N 2.730 118.487 115.700 0.095 0.000 2.600 212 S HA 0.552 5.024 4.470 0.002 0.000 0.265 212 S C 1.285 175.921 174.600 0.060 0.000 1.325 212 S CA 0.028 58.271 58.200 0.070 0.000 1.002 212 S CB 1.148 64.380 63.200 0.054 0.000 0.921 212 S HN 1.842 nan 8.310 nan 0.000 0.554 213 A N 0.910 123.758 122.820 0.047 0.000 1.969 213 A HA -0.041 4.281 4.320 0.002 0.000 0.218 213 A C 2.339 179.948 177.584 0.042 0.000 1.169 213 A CA 1.158 53.220 52.037 0.042 0.000 0.635 213 A CB -0.898 18.123 19.000 0.034 0.000 0.810 213 A HN 0.907 nan 8.150 nan 0.000 0.445 214 Q N -0.311 119.513 119.800 0.039 0.000 2.084 214 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 214 Q C 1.101 177.124 176.000 0.038 0.000 0.978 214 Q CA 1.595 57.420 55.803 0.036 0.000 0.844 214 Q CB -0.185 28.572 28.738 0.032 0.000 0.898 214 Q HN 0.625 nan 8.270 nan 0.000 0.426 215 D N 0.463 120.888 120.400 0.041 0.000 2.269 215 D HA -0.104 4.538 4.640 0.002 0.000 0.208 215 D C 1.903 178.229 176.300 0.043 0.000 0.963 215 D CA 0.294 54.318 54.000 0.040 0.000 0.864 215 D CB 0.022 40.847 40.800 0.043 0.000 0.936 215 D HN 0.122 nan 8.370 nan 0.000 0.505 216 L N 1.518 122.770 121.223 0.049 0.000 2.012 216 L HA -0.094 4.247 4.340 0.002 0.000 0.210 216 L C -0.965 175.936 176.870 0.052 0.000 1.073 216 L CA 1.966 56.838 54.840 0.053 0.000 0.748 216 L CB -1.352 40.742 42.059 0.057 0.000 0.891 216 L HN -0.061 nan 8.230 nan 0.000 0.431 217 P HA -0.094 nan 4.420 nan 0.000 0.219 217 P C 0.493 177.823 177.300 0.050 0.000 1.146 217 P CA 1.800 64.935 63.100 0.057 0.000 0.808 217 P CB -0.108 31.627 31.700 0.059 0.000 0.779 218 N N -1.505 117.220 118.700 0.041 0.000 2.510 218 N HA 0.094 4.836 4.740 0.002 0.000 0.186 218 N C 0.633 176.160 175.510 0.029 0.000 1.051 218 N CA -0.429 52.641 53.050 0.033 0.000 0.877 218 N CB -0.129 38.376 38.487 0.029 0.000 1.183 218 N HN 0.042 nan 8.380 nan 0.000 0.443 219 I N 2.362 122.950 120.570 0.030 0.000 2.919 219 I HA -0.145 4.026 4.170 0.002 0.000 0.303 219 I C 0.510 176.638 176.117 0.018 0.000 1.221 219 I CA 0.235 61.549 61.300 0.023 0.000 1.444 219 I CB 0.571 38.586 38.000 0.026 0.000 1.331 219 I HN 0.194 nan 8.210 nan 0.000 0.572 220 E N 6.919 127.125 120.200 0.010 0.000 2.376 220 E HA -0.060 4.291 4.350 0.002 0.000 0.266 220 E C 0.149 176.749 176.600 -0.001 0.000 1.009 220 E CA -0.047 56.356 56.400 0.005 0.000 0.902 220 E CB 0.326 30.026 29.700 -0.000 0.000 0.972 220 E HN 0.792 nan 8.360 nan 0.000 0.439 221 N N 2.452 121.153 118.700 0.001 0.000 2.741 221 N HA -0.237 4.504 4.740 0.002 0.000 0.251 221 N C 0.499 176.007 175.510 -0.004 0.000 1.112 221 N CA 0.982 54.029 53.050 -0.006 0.000 0.750 221 N CB -1.918 36.555 38.487 -0.022 0.000 1.119 221 N HN 0.896 nan 8.380 nan 0.000 0.561 222 G N -0.858 107.950 108.800 0.013 0.000 2.614 222 G HA2 0.185 4.146 3.960 0.002 0.000 0.303 222 G HA3 0.185 4.146 3.960 0.002 0.000 0.303 222 G C 0.603 175.509 174.900 0.009 0.000 1.270 222 G CA 1.413 46.528 45.100 0.024 0.000 0.988 222 G HN 1.616 nan 8.290 nan 0.000 0.551 223 G N -3.839 104.964 108.800 0.005 0.000 2.270 223 G HA2 0.470 4.431 3.960 0.002 0.000 0.268 223 G HA3 0.470 4.431 3.960 0.002 0.000 0.268 223 G C -1.104 173.813 174.900 0.027 0.000 1.312 223 G CA 0.427 45.524 45.100 -0.004 0.000 1.050 223 G HN 1.940 nan 8.290 nan 0.000 0.474 224 V N 0.862 120.821 119.914 0.075 0.000 2.483 224 V HA 0.769 4.890 4.120 0.002 0.000 0.297 224 V C 0.616 176.855 176.094 0.243 0.000 1.027 224 V CA 0.054 62.443 62.300 0.147 0.000 0.855 224 V CB 0.863 32.796 31.823 0.184 0.000 0.995 224 V HN 1.888 nan 8.190 nan 0.000 0.424 225 A N 4.494 127.405 122.820 0.152 0.000 2.320 225 A HA 0.921 5.243 4.320 0.002 0.000 0.334 225 A C -0.740 176.868 177.584 0.040 0.000 1.147 225 A CA -0.613 51.493 52.037 0.114 0.000 0.820 225 A CB 1.700 20.745 19.000 0.076 0.000 1.218 225 A HN 0.723 nan 8.150 nan 0.000 0.482 226 V N 2.700 122.591 119.914 -0.039 0.000 2.407 226 V HA 0.259 4.380 4.120 0.002 0.000 0.291 226 V C -0.183 175.885 176.094 -0.044 0.000 1.018 226 V CA -0.199 62.042 62.300 -0.099 0.000 0.842 226 V CB 1.318 32.975 31.823 -0.276 0.000 0.996 226 V HN 0.771 nan 8.190 nan 0.000 0.426 227 L N 5.897 127.111 121.223 -0.014 0.000 2.404 227 L HA 0.235 4.576 4.340 0.002 0.000 0.277 227 L C 1.074 177.944 176.870 0.001 0.000 1.184 227 L CA -0.036 54.805 54.840 0.002 0.000 1.013 227 L CB 0.535 42.603 42.059 0.016 0.000 1.318 227 L HN 0.897 nan 8.230 nan 0.000 0.435 228 T N -1.225 113.327 114.554 -0.004 0.000 2.860 228 T HA 0.314 4.665 4.350 0.002 0.000 0.299 228 T C 1.297 176.008 174.700 0.019 0.000 1.045 228 T CA 0.040 62.144 62.100 0.007 0.000 1.071 228 T CB 1.487 70.358 68.868 0.005 0.000 0.985 228 T HN 0.747 nan 8.240 nan 0.000 0.537 229 G N 1.097 109.913 108.800 0.027 0.000 2.233 229 G HA2 -0.220 3.741 3.960 0.002 0.000 0.270 229 G HA3 -0.220 3.741 3.960 0.002 0.000 0.270 229 G C -0.031 174.886 174.900 0.029 0.000 1.011 229 G CA 0.194 45.312 45.100 0.029 0.000 0.762 229 G HN 0.791 nan 8.290 nan 0.000 0.511 230 K N 0.034 120.451 120.400 0.028 0.000 2.376 230 K HA 0.446 4.767 4.320 0.002 0.000 0.257 230 K C -0.199 176.422 176.600 0.035 0.000 0.939 230 K CA -0.742 55.564 56.287 0.031 0.000 0.809 230 K CB 1.964 34.481 32.500 0.029 0.000 1.121 230 K HN 0.277 nan 8.250 nan 0.000 0.425 231 K N 2.483 122.907 120.400 0.040 0.000 2.213 231 K HA 0.279 4.600 4.320 0.002 0.000 0.270 231 K C -0.495 176.138 176.600 0.054 0.000 1.002 231 K CA -0.645 55.670 56.287 0.046 0.000 0.868 231 K CB 1.219 33.748 32.500 0.047 0.000 1.093 231 K HN 0.229 nan 8.250 nan 0.000 0.454 232 V N 5.634 125.582 119.914 0.056 0.000 2.479 232 V HA -0.020 4.101 4.120 0.002 0.000 0.281 232 V C 1.073 177.217 176.094 0.084 0.000 1.031 232 V CA 0.049 62.392 62.300 0.071 0.000 1.038 232 V CB 0.933 32.792 31.823 0.061 0.000 0.981 232 V HN 0.753 nan 8.190 nan 0.000 0.478 233 V N 1.677 121.654 119.914 0.105 0.000 3.605 233 V HA 0.420 4.541 4.120 0.002 0.000 0.284 233 V C 0.350 176.540 176.094 0.161 0.000 1.386 233 V CA 0.287 62.655 62.300 0.112 0.000 1.053 233 V CB -0.559 31.323 31.823 0.098 0.000 0.857 233 V HN 0.909 nan 8.190 nan 0.000 0.436 234 H N 0.108 119.218 119.070 0.067 0.000 2.947 234 H HA 0.683 5.240 4.556 0.002 0.000 0.354 234 H C -1.705 173.678 175.328 0.092 0.000 1.085 234 H CA -0.691 55.401 56.048 0.073 0.000 1.253 234 H CB 2.050 31.849 29.762 0.061 0.000 1.757 234 H HN 0.258 nan 8.280 nan 0.000 0.523 235 L N 4.735 125.920 121.223 -0.063 0.000 2.316 235 L HA 0.352 4.693 4.340 0.002 0.000 0.280 235 L C -1.083 175.834 176.870 0.079 0.000 1.006 235 L CA -0.494 54.410 54.840 0.106 0.000 0.836 235 L CB 1.249 43.350 42.059 0.070 0.000 1.221 235 L HN 0.717 nan 8.230 nan 0.000 0.418 236 D N 4.071 124.644 120.400 0.288 0.000 2.479 236 D HA 0.145 4.786 4.640 0.002 0.000 0.218 236 D C 0.945 177.333 176.300 0.147 0.000 1.131 236 D CA -0.110 54.031 54.000 0.235 0.000 0.916 236 D CB 1.119 42.071 40.800 0.253 0.000 1.022 236 D HN 0.406 nan 8.370 nan 0.000 0.515 237 V N 4.649 124.641 119.914 0.130 0.000 2.427 237 V HA -0.187 3.934 4.120 0.002 0.000 0.248 237 V C 2.575 178.699 176.094 0.051 0.000 1.051 237 V CA 1.768 64.149 62.300 0.135 0.000 1.048 237 V CB -0.498 31.389 31.823 0.108 0.000 0.666 237 V HN 0.533 nan 8.190 nan 0.000 0.456 238 R N 0.852 121.373 120.500 0.035 0.000 2.070 238 R HA -0.119 4.222 4.340 0.002 0.000 0.233 238 R C 2.048 178.329 176.300 -0.032 0.000 1.137 238 R CA 1.920 58.024 56.100 0.006 0.000 0.945 238 R CB -0.717 29.593 30.300 0.016 0.000 0.845 238 R HN 0.497 nan 8.270 nan 0.000 0.430 239 G N 0.089 108.868 108.800 -0.034 0.000 3.124 239 G HA2 -0.067 3.894 3.960 0.002 0.000 0.212 239 G HA3 -0.067 3.894 3.960 0.002 0.000 0.212 239 G C -0.321 174.469 174.900 -0.183 0.000 1.181 239 G CA -0.111 44.945 45.100 -0.074 0.000 0.803 239 G HN 0.514 nan 8.290 nan 0.000 0.529 240 N N -0.193 118.337 118.700 -0.284 0.000 2.686 240 N HA -0.170 4.571 4.740 0.002 0.000 0.261 240 N C -0.151 174.775 175.510 -0.973 0.000 1.001 240 N CA 1.112 53.663 53.050 -0.831 0.000 0.764 240 N CB -0.739 37.283 38.487 -0.775 0.000 0.898 240 N HN 0.494 nan 8.380 nan 0.000 0.544 241 M N 0.095 119.500 119.600 -0.324 0.000 2.501 241 M HA 0.432 4.914 4.480 0.002 0.000 0.293 241 M C -0.929 175.532 176.300 0.268 0.000 1.192 241 M CA -0.783 54.512 55.300 -0.009 0.000 0.886 241 M CB 2.561 35.163 32.600 0.004 0.000 1.710 241 M HN -0.069 nan 8.290 nan 0.000 0.457 242 V N 1.164 121.249 119.914 0.284 0.000 2.815 242 V HA 0.740 4.861 4.120 0.002 0.000 0.314 242 V C -1.196 175.002 176.094 0.174 0.000 1.064 242 V CA -0.809 61.646 62.300 0.258 0.000 0.952 242 V CB 1.883 33.836 31.823 0.217 0.000 1.020 242 V HN 1.001 nan 8.190 nan 0.000 0.439 243 K N 2.771 123.278 120.400 0.180 0.000 2.292 243 K HA 0.707 5.028 4.320 0.002 0.000 0.257 243 K C -1.043 175.621 176.600 0.107 0.000 0.940 243 K CA -0.763 55.587 56.287 0.105 0.000 0.811 243 K CB 1.708 34.233 32.500 0.041 0.000 1.120 243 K HN 0.865 nan 8.250 nan 0.000 0.428 244 L N 2.833 124.101 121.223 0.074 0.000 2.448 244 L HA 0.268 4.609 4.340 0.002 0.000 0.258 244 L C 1.463 178.367 176.870 0.056 0.000 1.104 244 L CA -0.598 54.281 54.840 0.065 0.000 0.800 244 L CB 0.868 42.959 42.059 0.052 0.000 1.241 244 L HN 0.854 nan 8.230 nan 0.000 0.472 245 N N -0.517 118.214 118.700 0.051 0.000 2.289 245 N HA -0.218 4.523 4.740 0.002 0.000 0.184 245 N C 0.819 176.350 175.510 0.036 0.000 1.016 245 N CA 1.223 54.301 53.050 0.045 0.000 0.872 245 N CB -0.216 38.297 38.487 0.042 0.000 0.973 245 N HN 0.717 nan 8.380 nan 0.000 0.433 246 D N -1.793 118.627 120.400 0.033 0.000 2.349 246 D HA 0.139 4.780 4.640 0.002 0.000 0.224 246 D C 1.363 177.677 176.300 0.023 0.000 1.029 246 D CA 0.511 54.527 54.000 0.027 0.000 0.879 246 D CB -0.304 40.511 40.800 0.025 0.000 0.906 246 D HN 0.421 nan 8.370 nan 0.000 0.528 247 G N 0.025 108.841 108.800 0.026 0.000 2.176 247 G HA2 -0.268 3.694 3.960 0.002 0.000 0.232 247 G HA3 -0.268 3.694 3.960 0.002 0.000 0.232 247 G C 0.387 175.296 174.900 0.015 0.000 0.986 247 G CA 0.247 45.358 45.100 0.018 0.000 0.643 247 G HN 0.771 nan 8.290 nan 0.000 0.522 248 S N -0.270 115.444 115.700 0.024 0.000 2.592 248 S HA 0.678 5.149 4.470 0.002 0.000 0.271 248 S C -0.086 174.533 174.600 0.032 0.000 1.326 248 S CA -0.132 58.083 58.200 0.025 0.000 1.024 248 S CB 1.793 65.011 63.200 0.030 0.000 0.921 248 S HN 0.541 nan 8.310 nan 0.000 0.527 249 Q N 0.584 120.403 119.800 0.031 0.000 2.365 249 Q HA 0.662 5.003 4.340 0.002 0.000 0.269 249 Q C -1.136 174.899 176.000 0.058 0.000 1.061 249 Q CA -0.543 55.285 55.803 0.041 0.000 0.816 249 Q CB 2.125 30.873 28.738 0.017 0.000 1.325 249 Q HN 0.705 nan 8.270 nan 0.000 0.446 250 I N 1.486 122.107 120.570 0.085 0.000 2.512 250 I HA 0.261 4.433 4.170 0.002 0.000 0.287 250 I C 0.080 176.272 176.117 0.125 0.000 1.069 250 I CA -0.697 60.663 61.300 0.101 0.000 1.056 250 I CB 2.111 40.173 38.000 0.105 0.000 1.229 250 I HN 0.639 nan 8.210 nan 0.000 0.429 251 T N 2.615 117.232 114.554 0.105 0.000 2.874 251 T HA 0.766 5.117 4.350 0.002 0.000 0.281 251 T C -0.469 174.239 174.700 0.014 0.000 0.994 251 T CA -0.360 61.767 62.100 0.046 0.000 1.015 251 T CB 1.445 70.380 68.868 0.111 0.000 1.028 251 T HN 0.405 nan 8.240 nan 0.000 0.523 252 F N -1.692 118.249 119.950 -0.015 0.000 2.685 252 F HA 0.722 5.250 4.527 0.002 0.000 0.315 252 F C 0.453 176.227 175.800 -0.043 0.000 1.126 252 F CA -1.339 56.533 58.000 -0.213 0.000 0.950 252 F CB 1.260 40.193 39.000 -0.113 0.000 1.360 252 F HN 0.584 nan 8.300 nan 0.000 0.469 253 E N -0.238 120.059 120.200 0.162 0.000 2.206 253 E HA 0.222 4.574 4.350 0.002 0.000 0.195 253 E C -0.542 176.205 176.600 0.245 0.000 0.935 253 E CA 0.253 56.731 56.400 0.131 0.000 0.875 253 E CB 0.409 30.090 29.700 -0.032 0.000 0.841 253 E HN 0.265 nan 8.360 nan 0.000 0.477 254 K N 0.543 121.036 120.400 0.155 0.000 2.443 254 K HA 0.380 4.701 4.320 0.002 0.000 0.252 254 K C -1.232 175.428 176.600 0.099 0.000 0.933 254 K CA -0.591 55.841 56.287 0.242 0.000 0.792 254 K CB 2.127 34.686 32.500 0.099 0.000 1.185 254 K HN 0.035 nan 8.250 nan 0.000 0.425 255 C N 3.699 122.998 119.300 -0.002 0.000 2.498 255 C HA 0.679 5.140 4.460 0.002 0.000 0.316 255 C C -1.044 173.912 174.990 -0.055 0.000 1.209 255 C CA -0.874 57.914 59.018 -0.382 0.000 1.518 255 C CB 0.358 27.341 27.740 -1.262 0.000 2.147 255 C HN 0.823 nan 8.230 nan 0.000 0.483 256 L N 6.971 128.140 121.223 -0.090 0.000 2.325 256 L HA 0.683 5.024 4.340 0.002 0.000 0.281 256 L C -0.595 176.190 176.870 -0.140 0.000 1.004 256 L CA -0.153 54.662 54.840 -0.043 0.000 0.823 256 L CB 1.155 43.192 42.059 -0.035 0.000 1.236 256 L HN 0.677 nan 8.230 nan 0.000 0.415 257 I N 5.634 126.084 120.570 -0.199 0.000 2.352 257 I HA 0.492 4.663 4.170 0.002 0.000 0.290 257 I C 0.399 176.423 176.117 -0.156 0.000 1.036 257 I CA 0.028 61.158 61.300 -0.283 0.000 1.336 257 I CB 1.347 38.949 38.000 -0.663 0.000 1.407 257 I HN 0.818 nan 8.210 nan 0.000 0.497 258 A N 3.691 126.462 122.820 -0.083 0.000 3.308 258 A HA 0.284 4.605 4.320 0.002 0.000 0.275 258 A C 0.756 178.347 177.584 0.012 0.000 0.950 258 A CA -0.412 51.613 52.037 -0.020 0.000 0.987 258 A CB -0.323 18.661 19.000 -0.027 0.000 1.146 258 A HN 0.738 nan 8.150 nan 0.000 0.488 259 T N -2.662 111.919 114.554 0.044 0.000 3.129 259 T HA 0.421 4.772 4.350 0.002 0.000 0.251 259 T C 1.468 176.216 174.700 0.080 0.000 1.117 259 T CA 0.929 63.071 62.100 0.071 0.000 1.034 259 T CB -0.213 68.732 68.868 0.128 0.000 0.968 259 T HN 1.893 nan 8.240 nan 0.000 0.526 260 G N 1.071 109.918 108.800 0.079 0.000 2.614 260 G HA2 0.140 4.101 3.960 0.002 0.000 0.303 260 G HA3 0.140 4.101 3.960 0.002 0.000 0.303 260 G C 0.176 175.119 174.900 0.073 0.000 1.270 260 G CA -0.050 45.090 45.100 0.066 0.000 0.988 260 G HN 1.353 nan 8.290 nan 0.000 0.551 261 G N -2.544 106.285 108.800 0.049 0.000 2.708 261 G HA2 0.730 4.692 3.960 0.002 0.000 0.289 261 G HA3 0.730 4.692 3.960 0.002 0.000 0.289 261 G C -0.921 174.002 174.900 0.039 0.000 1.416 261 G CA 0.986 46.113 45.100 0.045 0.000 0.829 261 G HN 1.364 nan 8.290 nan 0.000 0.480 262 T N 0.648 115.225 114.554 0.038 0.000 2.841 262 T HA 0.686 5.038 4.350 0.002 0.000 0.283 262 T C -2.741 171.984 174.700 0.042 0.000 1.000 262 T CA -1.603 60.521 62.100 0.040 0.000 0.977 262 T CB 1.833 70.724 68.868 0.039 0.000 0.979 262 T HN 0.214 nan 8.240 nan 0.000 0.446 263 P HA 0.161 nan 4.420 nan 0.000 0.265 263 P C -0.347 176.982 177.300 0.048 0.000 1.193 263 P CA -0.084 63.052 63.100 0.060 0.000 0.765 263 P CB 0.299 32.050 31.700 0.085 0.000 0.823 264 R N 1.573 122.097 120.500 0.040 0.000 2.623 264 R HA 0.238 4.580 4.340 0.002 0.000 0.271 264 R C 0.860 177.182 176.300 0.037 0.000 1.043 264 R CA 0.076 56.195 56.100 0.032 0.000 1.083 264 R CB 0.086 30.400 30.300 0.024 0.000 0.974 264 R HN 0.562 nan 8.270 nan 0.000 0.436 265 S N 2.013 117.731 115.700 0.030 0.000 2.713 265 S HA 0.367 4.838 4.470 0.002 0.000 0.283 265 S C -0.288 174.325 174.600 0.022 0.000 1.161 265 S CA -1.000 57.218 58.200 0.029 0.000 0.999 265 S CB 1.088 64.303 63.200 0.026 0.000 1.039 265 S HN 0.303 nan 8.310 nan 0.000 0.548 266 L N 2.511 123.745 121.223 0.019 0.000 2.290 266 L HA 0.357 4.698 4.340 0.002 0.000 0.284 266 L C 1.498 178.373 176.870 0.008 0.000 1.078 266 L CA 0.336 55.183 54.840 0.013 0.000 0.815 266 L CB 0.994 43.059 42.059 0.010 0.000 1.162 266 L HN 1.013 nan 8.230 nan 0.000 0.435 267 S N 2.702 118.406 115.700 0.006 0.000 2.419 267 S HA -0.165 4.307 4.470 0.002 0.000 0.233 267 S C 1.837 176.438 174.600 0.001 0.000 1.016 267 S CA 0.726 58.928 58.200 0.004 0.000 0.974 267 S CB -0.507 62.694 63.200 0.002 0.000 0.786 267 S HN 0.724 nan 8.310 nan 0.000 0.492 268 A N 2.118 124.938 122.820 -0.000 0.000 1.978 268 A HA 0.011 4.332 4.320 0.002 0.000 0.220 268 A C 2.121 179.702 177.584 -0.005 0.000 1.170 268 A CA 1.393 53.427 52.037 -0.004 0.000 0.636 268 A CB -0.580 18.417 19.000 -0.006 0.000 0.810 268 A HN 0.504 nan 8.150 nan 0.000 0.448 269 I N 0.215 120.783 120.570 -0.004 0.000 2.333 269 I HA -0.119 4.052 4.170 0.002 0.000 0.246 269 I C 1.626 177.743 176.117 -0.001 0.000 1.106 269 I CA 1.155 62.451 61.300 -0.006 0.000 1.411 269 I CB -1.603 36.393 38.000 -0.007 0.000 1.082 269 I HN 0.228 nan 8.210 nan 0.000 0.420 270 D N 1.100 121.501 120.400 0.003 0.000 2.123 270 D HA -0.175 4.466 4.640 0.002 0.000 0.196 270 D C 2.312 178.613 176.300 0.003 0.000 0.992 270 D CA 1.212 55.215 54.000 0.005 0.000 0.833 270 D CB -0.199 40.605 40.800 0.006 0.000 0.954 270 D HN 0.293 nan 8.370 nan 0.000 0.455 271 R N 0.208 120.709 120.500 0.001 0.000 2.275 271 R HA 0.247 4.588 4.340 0.002 0.000 0.199 271 R C 0.895 177.195 176.300 -0.001 0.000 0.989 271 R CA 0.055 56.156 56.100 0.001 0.000 1.016 271 R CB 0.205 30.505 30.300 -0.001 0.000 0.918 271 R HN 0.047 nan 8.270 nan 0.000 0.473 272 A N 0.527 123.346 122.820 -0.002 0.000 2.327 272 A HA 0.446 4.767 4.320 0.002 0.000 0.255 272 A C 0.701 178.284 177.584 -0.001 0.000 1.099 272 A CA 0.028 52.063 52.037 -0.004 0.000 0.801 272 A CB -0.015 18.980 19.000 -0.008 0.000 1.062 272 A HN 0.297 nan 8.150 nan 0.000 0.496 273 G N -1.645 107.154 108.800 -0.001 0.000 2.631 273 G HA2 0.450 4.411 3.960 0.002 0.000 0.271 273 G HA3 0.450 4.411 3.960 0.002 0.000 0.271 273 G C 1.157 176.059 174.900 0.003 0.000 1.302 273 G CA 0.292 45.393 45.100 0.001 0.000 1.002 273 G HN 1.364 nan 8.290 nan 0.000 0.519 274 A N -1.142 121.681 122.820 0.005 0.000 1.877 274 A HA -0.040 4.281 4.320 0.002 0.000 0.216 274 A C 2.181 179.771 177.584 0.009 0.000 1.186 274 A CA 2.016 54.057 52.037 0.008 0.000 0.620 274 A CB -0.570 18.435 19.000 0.009 0.000 0.822 274 A HN 0.623 nan 8.150 nan 0.000 0.443 275 E N -0.154 120.051 120.200 0.008 0.000 2.021 275 E HA -0.176 4.175 4.350 0.002 0.000 0.200 275 E C 2.256 178.861 176.600 0.008 0.000 1.015 275 E CA 1.756 58.162 56.400 0.011 0.000 0.824 275 E CB -0.739 28.967 29.700 0.009 0.000 0.762 275 E HN 0.388 nan 8.360 nan 0.000 0.454 276 V N 1.102 121.016 119.914 -0.001 0.000 2.332 276 V HA -0.279 3.842 4.120 0.002 0.000 0.248 276 V C 2.221 178.302 176.094 -0.022 0.000 1.055 276 V CA 2.368 64.660 62.300 -0.014 0.000 1.038 276 V CB -0.280 31.533 31.823 -0.016 0.000 0.651 276 V HN 0.204 nan 8.190 nan 0.000 0.450 277 K N 0.805 121.200 120.400 -0.009 0.000 2.097 277 K HA -0.125 4.196 4.320 0.002 0.000 0.206 277 K C 2.265 178.868 176.600 0.004 0.000 1.049 277 K CA 1.727 58.011 56.287 -0.005 0.000 0.933 277 K CB -0.353 32.150 32.500 0.005 0.000 0.717 277 K HN 0.752 nan 8.250 nan 0.000 0.442 278 S N 0.374 116.083 115.700 0.016 0.000 2.555 278 S HA -0.024 4.447 4.470 0.002 0.000 0.230 278 S C 1.328 175.966 174.600 0.064 0.000 0.978 278 S CA 0.401 58.624 58.200 0.039 0.000 0.934 278 S CB 0.012 63.234 63.200 0.037 0.000 0.766 278 S HN 0.220 nan 8.310 nan 0.000 0.533 279 R N 0.307 120.819 120.500 0.019 0.000 2.543 279 R HA 0.276 4.617 4.340 0.002 0.000 0.323 279 R C -0.609 175.482 176.300 -0.349 0.000 1.002 279 R CA 0.000 56.100 56.100 -0.001 0.000 1.106 279 R CB 0.972 31.283 30.300 0.019 0.000 1.280 279 R HN 0.233 nan 8.270 nan 0.000 0.549 280 T N 1.147 115.569 114.554 -0.219 0.000 2.848 280 T HA 0.323 4.675 4.350 0.002 0.000 0.285 280 T C -0.279 174.378 174.700 -0.072 0.000 0.995 280 T CA -0.602 61.349 62.100 -0.249 0.000 0.970 280 T CB 2.100 70.898 68.868 -0.117 0.000 0.976 280 T HN 0.099 nan 8.240 nan 0.000 0.441 281 T N 1.419 115.972 114.554 -0.002 0.000 2.893 281 T HA 0.767 5.119 4.350 0.002 0.000 0.291 281 T C -0.130 174.664 174.700 0.157 0.000 1.028 281 T CA -0.972 61.218 62.100 0.150 0.000 0.995 281 T CB 0.896 69.957 68.868 0.323 0.000 1.051 281 T HN 0.352 nan 8.240 nan 0.000 0.470 282 L N 1.474 122.784 121.223 0.145 0.000 2.454 282 L HA 0.684 5.025 4.340 0.002 0.000 0.256 282 L C -0.644 176.375 176.870 0.248 0.000 1.136 282 L CA -1.078 53.860 54.840 0.163 0.000 0.804 282 L CB 0.743 42.865 42.059 0.106 0.000 1.181 282 L HN 0.705 nan 8.230 nan 0.000 0.469 283 F N 0.318 120.324 119.950 0.095 0.000 2.617 283 F HA 0.424 4.952 4.527 0.002 0.000 0.325 283 F C 0.110 175.972 175.800 0.104 0.000 1.179 283 F CA -0.337 57.735 58.000 0.120 0.000 0.965 283 F CB 1.151 40.234 39.000 0.139 0.000 1.232 283 F HN 0.388 nan 8.300 nan 0.000 0.461 284 R N 2.999 123.482 120.500 -0.028 0.000 2.834 284 R HA 0.331 4.673 4.340 0.002 0.000 0.129 284 R C -1.109 175.194 176.300 0.006 0.000 0.870 284 R CA 0.457 56.598 56.100 0.069 0.000 1.989 284 R CB 0.391 30.730 30.300 0.065 0.000 1.647 284 R HN 0.468 nan 8.270 nan 0.000 0.512 285 K N -0.271 120.055 120.400 -0.123 0.000 2.350 285 K HA 0.431 4.752 4.320 0.002 0.000 0.241 285 K C 0.572 177.069 176.600 -0.171 0.000 0.994 285 K CA -0.587 55.709 56.287 0.013 0.000 0.839 285 K CB 1.667 34.193 32.500 0.043 0.000 1.244 285 K HN -0.140 nan 8.250 nan 0.000 0.443 286 I N 1.063 121.518 120.570 -0.191 0.000 2.145 286 I HA -0.317 3.854 4.170 0.002 0.000 0.244 286 I C 2.137 178.177 176.117 -0.129 0.000 1.075 286 I CA 2.042 63.182 61.300 -0.267 0.000 1.332 286 I CB -0.394 37.351 38.000 -0.424 0.000 1.033 286 I HN 0.980 nan 8.210 nan 0.000 0.410 287 G N 0.252 108.988 108.800 -0.108 0.000 2.442 287 G HA2 -0.247 3.714 3.960 0.002 0.000 0.219 287 G HA3 -0.247 3.714 3.960 0.002 0.000 0.219 287 G C 1.246 176.083 174.900 -0.105 0.000 1.141 287 G CA 1.144 46.197 45.100 -0.078 0.000 0.763 287 G HN 0.364 nan 8.290 nan 0.000 0.554 288 D N 0.037 120.320 120.400 -0.197 0.000 2.123 288 D HA -0.082 4.559 4.640 0.002 0.000 0.200 288 D C 1.991 178.169 176.300 -0.203 0.000 0.976 288 D CA 0.404 54.253 54.000 -0.251 0.000 0.831 288 D CB -0.422 40.084 40.800 -0.490 0.000 0.974 288 D HN 0.390 nan 8.370 nan 0.000 0.469 289 F N 2.305 121.975 119.950 -0.467 0.000 2.095 289 F HA -0.209 4.319 4.527 0.002 0.000 0.298 289 F C 2.446 178.200 175.800 -0.076 0.000 1.104 289 F CA 1.540 59.511 58.000 -0.049 0.000 1.232 289 F CB 0.091 39.012 39.000 -0.131 0.000 0.987 289 F HN -0.235 nan 8.300 nan 0.000 0.475 290 R N 0.397 120.707 120.500 -0.316 0.000 2.073 290 R HA -0.144 4.198 4.340 0.002 0.000 0.234 290 R C 2.547 178.672 176.300 -0.290 0.000 1.134 290 R CA 1.382 57.249 56.100 -0.388 0.000 0.952 290 R CB -0.988 29.209 30.300 -0.170 0.000 0.850 290 R HN 0.437 nan 8.270 nan 0.000 0.433 291 A N 1.147 123.874 122.820 -0.154 0.000 1.883 291 A HA -0.186 4.135 4.320 0.002 0.000 0.217 291 A C 2.100 179.609 177.584 -0.124 0.000 1.186 291 A CA 1.336 53.310 52.037 -0.103 0.000 0.624 291 A CB -0.549 18.434 19.000 -0.028 0.000 0.822 291 A HN 0.252 nan 8.150 nan 0.000 0.444 292 L N -0.416 120.793 121.223 -0.023 0.000 2.072 292 L HA -0.089 4.252 4.340 0.002 0.000 0.205 292 L C 2.322 179.243 176.870 0.085 0.000 1.079 292 L CA 2.411 57.308 54.840 0.094 0.000 0.752 292 L CB -0.561 41.781 42.059 0.472 0.000 0.906 292 L HN 0.475 nan 8.230 nan 0.000 0.436 293 E N 0.243 120.345 120.200 -0.163 0.000 2.110 293 E HA -0.306 4.045 4.350 0.002 0.000 0.193 293 E C 2.202 178.681 176.600 -0.202 0.000 0.988 293 E CA 1.527 57.712 56.400 -0.359 0.000 0.804 293 E CB -0.036 28.972 29.700 -1.153 0.000 0.745 293 E HN 0.576 nan 8.360 nan 0.000 0.458 294 K N 0.309 120.577 120.400 -0.221 0.000 2.009 294 K HA -0.140 4.181 4.320 0.002 0.000 0.210 294 K C 2.398 178.937 176.600 -0.103 0.000 1.049 294 K CA 1.533 57.732 56.287 -0.147 0.000 0.929 294 K CB -0.279 32.137 32.500 -0.140 0.000 0.714 294 K HN 0.062 nan 8.250 nan 0.000 0.440 295 I N 1.478 121.967 120.570 -0.135 0.000 2.264 295 I HA -0.308 3.863 4.170 0.002 0.000 0.248 295 I C 2.299 178.383 176.117 -0.055 0.000 1.111 295 I CA 1.654 62.865 61.300 -0.150 0.000 1.382 295 I CB -0.273 37.487 38.000 -0.401 0.000 1.060 295 I HN 0.361 nan 8.210 nan 0.000 0.418 296 S N 0.542 116.245 115.700 0.006 0.000 2.469 296 S HA -0.126 4.345 4.470 0.002 0.000 0.238 296 S C 1.901 176.530 174.600 0.049 0.000 0.998 296 S CA 0.756 58.999 58.200 0.072 0.000 0.957 296 S CB -0.345 62.979 63.200 0.207 0.000 0.764 296 S HN 0.465 nan 8.310 nan 0.000 0.514 297 R N 0.063 120.572 120.500 0.014 0.000 2.334 297 R HA 0.330 4.671 4.340 0.002 0.000 0.212 297 R C 1.684 177.984 176.300 -0.000 0.000 0.897 297 R CA 0.453 56.558 56.100 0.008 0.000 1.056 297 R CB 0.161 30.456 30.300 -0.009 0.000 1.046 297 R HN 0.529 nan 8.270 nan 0.000 0.513 298 E N 0.334 120.530 120.200 -0.007 0.000 2.330 298 E HA 0.021 4.373 4.350 0.002 0.000 0.200 298 E C 0.470 177.073 176.600 0.005 0.000 0.922 298 E CA 0.220 56.616 56.400 -0.006 0.000 0.935 298 E CB 0.958 30.647 29.700 -0.018 0.000 0.917 298 E HN 0.047 nan 8.360 nan 0.000 0.491 299 V N -1.030 118.890 119.914 0.011 0.000 2.975 299 V HA 0.307 4.428 4.120 0.002 0.000 0.318 299 V C 0.648 176.758 176.094 0.026 0.000 1.077 299 V CA -0.790 61.525 62.300 0.024 0.000 1.000 299 V CB 1.989 33.837 31.823 0.042 0.000 1.066 299 V HN -0.083 nan 8.190 nan 0.000 0.452 300 K N 0.783 121.199 120.400 0.026 0.000 2.296 300 K HA 0.186 4.507 4.320 0.002 0.000 0.200 300 K C 0.637 177.252 176.600 0.025 0.000 1.048 300 K CA 1.127 57.427 56.287 0.022 0.000 0.966 300 K CB 0.333 32.843 32.500 0.017 0.000 0.754 300 K HN 0.720 nan 8.250 nan 0.000 0.466 301 S N 0.416 116.136 115.700 0.034 0.000 2.603 301 S HA 0.472 4.943 4.470 0.002 0.000 0.274 301 S C -1.363 173.271 174.600 0.057 0.000 1.168 301 S CA -0.818 57.402 58.200 0.034 0.000 0.963 301 S CB 0.827 64.041 63.200 0.023 0.000 1.078 301 S HN 0.077 nan 8.310 nan 0.000 0.477 302 I N 3.357 123.959 120.570 0.053 0.000 2.474 302 I HA 0.397 4.568 4.170 0.002 0.000 0.294 302 I C -0.243 175.900 176.117 0.042 0.000 1.005 302 I CA -0.598 60.751 61.300 0.082 0.000 1.113 302 I CB 2.487 40.540 38.000 0.089 0.000 1.289 302 I HN 0.460 nan 8.210 nan 0.000 0.436 303 T N 5.231 119.810 114.554 0.043 0.000 2.758 303 T HA 0.391 4.742 4.350 0.002 0.000 0.285 303 T C -0.192 174.516 174.700 0.013 0.000 0.981 303 T CA -0.433 61.673 62.100 0.011 0.000 0.965 303 T CB 1.519 70.384 68.868 -0.005 0.000 0.927 303 T HN 0.164 nan 8.240 nan 0.000 0.448 304 V N 5.441 125.354 119.914 -0.001 0.000 2.406 304 V HA 0.398 4.520 4.120 0.002 0.000 0.272 304 V C 0.154 176.262 176.094 0.025 0.000 1.043 304 V CA -0.656 61.645 62.300 0.001 0.000 0.915 304 V CB 0.805 32.610 31.823 -0.030 0.000 0.988 304 V HN 0.783 nan 8.190 nan 0.000 0.466 305 I N 4.699 125.288 120.570 0.031 0.000 2.312 305 I HA 0.753 4.924 4.170 0.002 0.000 0.290 305 I C 0.621 176.784 176.117 0.076 0.000 1.008 305 I CA -0.030 61.300 61.300 0.049 0.000 1.226 305 I CB 1.337 39.353 38.000 0.026 0.000 1.371 305 I HN 0.859 nan 8.210 nan 0.000 0.468 306 G N 3.494 112.380 108.800 0.143 0.000 2.764 306 G HA2 0.145 4.106 3.960 0.002 0.000 0.678 306 G HA3 0.145 4.106 3.960 0.002 0.000 0.678 306 G C -0.112 174.854 174.900 0.111 0.000 1.341 306 G CA -0.396 44.775 45.100 0.118 0.000 0.836 306 G HN 0.882 nan 8.290 nan 0.000 0.632 307 G N -0.065 108.677 108.800 -0.097 0.000 3.596 307 G HA2 0.655 4.616 3.960 0.002 0.000 0.274 307 G HA3 0.655 4.616 3.960 0.002 0.000 0.274 307 G C 0.856 175.433 174.900 -0.538 0.000 1.007 307 G CA 1.087 45.777 45.100 -0.684 0.000 0.825 307 G HN 1.345 nan 8.290 nan 0.000 0.508 308 G N -0.065 108.563 108.800 -0.286 0.000 2.509 308 G HA2 0.416 4.377 3.960 0.002 0.000 0.269 308 G HA3 0.416 4.377 3.960 0.002 0.000 0.269 308 G C 0.758 175.529 174.900 -0.215 0.000 1.416 308 G CA -0.696 44.232 45.100 -0.287 0.000 1.052 308 G HN 0.016 nan 8.290 nan 0.000 0.542 309 F N -0.865 119.031 119.950 -0.090 0.000 2.043 309 F HA -0.122 4.406 4.527 0.002 0.000 0.297 309 F C 2.525 178.268 175.800 -0.096 0.000 1.121 309 F CA 1.447 59.400 58.000 -0.079 0.000 1.199 309 F CB -0.338 38.594 39.000 -0.113 0.000 0.968 309 F HN 0.206 nan 8.300 nan 0.000 0.478 310 L N 0.394 121.679 121.223 0.103 0.000 2.044 310 L HA 0.047 4.388 4.340 0.002 0.000 0.205 310 L C 2.461 179.279 176.870 -0.088 0.000 1.075 310 L CA 2.040 56.876 54.840 -0.006 0.000 0.747 310 L CB -1.489 40.583 42.059 0.022 0.000 0.903 310 L HN 0.117 nan 8.230 nan 0.000 0.435 311 G N -1.447 107.317 108.800 -0.060 0.000 2.446 311 G HA2 -0.285 3.676 3.960 0.002 0.000 0.217 311 G HA3 -0.285 3.676 3.960 0.002 0.000 0.217 311 G C 1.609 176.466 174.900 -0.072 0.000 1.168 311 G CA 1.021 46.084 45.100 -0.063 0.000 0.771 311 G HN 0.469 nan 8.290 nan 0.000 0.551 312 S N 0.365 116.021 115.700 -0.073 0.000 2.355 312 S HA -0.060 4.412 4.470 0.002 0.000 0.222 312 S C 2.198 176.778 174.600 -0.034 0.000 1.031 312 S CA 1.383 59.554 58.200 -0.048 0.000 0.993 312 S CB -0.205 62.956 63.200 -0.065 0.000 0.859 312 S HN 0.578 nan 8.310 nan 0.000 0.453 313 E N 0.829 121.005 120.200 -0.041 0.000 2.106 313 E HA -0.056 4.295 4.350 0.002 0.000 0.192 313 E C 2.030 178.521 176.600 -0.182 0.000 0.984 313 E CA 0.787 57.156 56.400 -0.050 0.000 0.806 313 E CB -0.220 29.456 29.700 -0.040 0.000 0.750 313 E HN 0.405 nan 8.360 nan 0.000 0.458 314 L N 0.502 121.547 121.223 -0.296 0.000 2.056 314 L HA -0.142 4.199 4.340 0.002 0.000 0.207 314 L C 2.614 179.236 176.870 -0.415 0.000 1.078 314 L CA 0.864 55.390 54.840 -0.524 0.000 0.749 314 L CB -0.484 41.234 42.059 -0.568 0.000 0.901 314 L HN 0.141 nan 8.230 nan 0.000 0.433 315 A N -0.668 122.021 122.820 -0.219 0.000 1.883 315 A HA -0.248 4.074 4.320 0.002 0.000 0.217 315 A C 2.406 179.925 177.584 -0.108 0.000 1.186 315 A CA 1.989 53.946 52.037 -0.133 0.000 0.624 315 A CB -1.193 17.785 19.000 -0.035 0.000 0.822 315 A HN 0.533 nan 8.150 nan 0.000 0.444 316 C N -1.173 118.087 119.300 -0.066 0.000 2.425 316 C HA 0.089 4.550 4.460 0.002 0.000 0.277 316 C C 3.321 178.328 174.990 0.028 0.000 1.280 316 C CA 0.632 59.652 59.018 0.003 0.000 1.744 316 C CB -1.364 26.418 27.740 0.070 0.000 1.989 316 C HN 0.707 nan 8.230 nan 0.000 0.491 317 A N 0.507 123.294 122.820 -0.055 0.000 1.865 317 A HA -0.156 4.165 4.320 0.002 0.000 0.217 317 A C 2.106 179.624 177.584 -0.109 0.000 1.191 317 A CA 1.670 53.665 52.037 -0.071 0.000 0.623 317 A CB -0.684 17.854 19.000 -0.770 0.000 0.826 317 A HN 0.602 nan 8.150 nan 0.000 0.444 318 L N -0.842 120.197 121.223 -0.307 0.000 2.093 318 L HA -0.089 4.252 4.340 0.002 0.000 0.208 318 L C 2.850 179.698 176.870 -0.038 0.000 1.085 318 L CA 0.962 55.697 54.840 -0.176 0.000 0.755 318 L CB -0.805 41.117 42.059 -0.228 0.000 0.904 318 L HN 0.509 nan 8.230 nan 0.000 0.435 319 G N -0.296 108.480 108.800 -0.040 0.000 2.440 319 G HA2 -0.301 3.660 3.960 0.002 0.000 0.218 319 G HA3 -0.301 3.660 3.960 0.002 0.000 0.218 319 G C 1.727 176.635 174.900 0.014 0.000 1.154 319 G CA 0.730 45.824 45.100 -0.010 0.000 0.767 319 G HN 0.243 nan 8.290 nan 0.000 0.552 320 R N 0.196 120.716 120.500 0.034 0.000 2.091 320 R HA -0.076 4.265 4.340 0.002 0.000 0.238 320 R C 2.531 178.881 176.300 0.084 0.000 1.136 320 R CA 1.381 57.510 56.100 0.049 0.000 0.959 320 R CB -0.072 30.274 30.300 0.076 0.000 0.856 320 R HN 0.099 nan 8.270 nan 0.000 0.437 321 K N 0.268 120.743 120.400 0.125 0.000 2.057 321 K HA -0.103 4.219 4.320 0.002 0.000 0.207 321 K C 2.052 178.702 176.600 0.083 0.000 1.049 321 K CA 1.752 58.122 56.287 0.139 0.000 0.931 321 K CB -0.424 32.196 32.500 0.200 0.000 0.714 321 K HN 0.321 nan 8.250 nan 0.000 0.440 322 S N 1.161 116.894 115.700 0.055 0.000 2.474 322 S HA -0.101 4.370 4.470 0.002 0.000 0.235 322 S C 1.707 176.324 174.600 0.028 0.000 0.997 322 S CA 0.536 58.758 58.200 0.036 0.000 0.949 322 S CB -0.035 63.177 63.200 0.020 0.000 0.766 322 S HN 0.173 nan 8.310 nan 0.000 0.517 323 Q N 1.268 121.085 119.800 0.028 0.000 2.170 323 Q HA 0.071 4.413 4.340 0.002 0.000 0.203 323 Q C 2.370 178.384 176.000 0.023 0.000 0.976 323 Q CA 1.708 57.522 55.803 0.019 0.000 0.858 323 Q CB -0.718 28.028 28.738 0.014 0.000 0.907 323 Q HN 0.799 nan 8.270 nan 0.000 0.433 324 A N 0.551 123.390 122.820 0.033 0.000 1.973 324 A HA -0.012 4.309 4.320 0.002 0.000 0.210 324 A C 2.195 179.797 177.584 0.030 0.000 1.200 324 A CA 1.120 53.176 52.037 0.031 0.000 0.707 324 A CB -0.078 18.946 19.000 0.039 0.000 0.862 324 A HN 0.388 nan 8.150 nan 0.000 0.461 325 S N -1.817 113.905 115.700 0.037 0.000 2.486 325 S HA 0.354 4.825 4.470 0.002 0.000 0.220 325 S C 1.549 176.165 174.600 0.026 0.000 1.011 325 S CA 1.228 59.449 58.200 0.034 0.000 0.921 325 S CB -0.220 63.006 63.200 0.045 0.000 0.785 325 S HN 1.858 nan 8.310 nan 0.000 0.517 326 G N 1.453 110.267 108.800 0.023 0.000 2.166 326 G HA2 -0.282 3.680 3.960 0.002 0.000 0.260 326 G HA3 -0.282 3.680 3.960 0.002 0.000 0.260 326 G C 0.063 174.973 174.900 0.017 0.000 0.986 326 G CA 0.392 45.501 45.100 0.016 0.000 0.683 326 G HN 0.714 nan 8.290 nan 0.000 0.527 327 I N 0.733 121.316 120.570 0.023 0.000 2.692 327 I HA 0.205 4.376 4.170 0.002 0.000 0.284 327 I C 0.828 176.954 176.117 0.015 0.000 1.159 327 I CA -0.184 61.130 61.300 0.023 0.000 1.423 327 I CB 0.590 38.610 38.000 0.033 0.000 1.380 327 I HN 0.292 nan 8.210 nan 0.000 0.580 328 E N 6.048 126.256 120.200 0.013 0.000 2.259 328 E HA 0.271 4.622 4.350 0.002 0.000 0.281 328 E C -1.410 175.193 176.600 0.004 0.000 1.037 328 E CA -0.489 55.915 56.400 0.006 0.000 0.854 328 E CB 1.030 30.733 29.700 0.005 0.000 1.051 328 E HN 0.406 nan 8.360 nan 0.000 0.409 329 V N 7.001 126.912 119.914 -0.005 0.000 2.409 329 V HA 0.392 4.513 4.120 0.002 0.000 0.291 329 V C -0.137 175.946 176.094 -0.019 0.000 1.020 329 V CA -0.578 61.714 62.300 -0.015 0.000 0.848 329 V CB 1.190 32.997 31.823 -0.026 0.000 0.990 329 V HN 0.572 nan 8.190 nan 0.000 0.430 330 I N 4.374 124.933 120.570 -0.019 0.000 2.509 330 I HA 0.562 4.734 4.170 0.002 0.000 0.293 330 I C -0.376 175.726 176.117 -0.024 0.000 1.020 330 I CA -0.458 60.826 61.300 -0.027 0.000 1.088 330 I CB 1.994 39.977 38.000 -0.029 0.000 1.267 330 I HN 0.565 nan 8.210 nan 0.000 0.430 331 Q N 6.738 126.521 119.800 -0.027 0.000 2.321 331 Q HA 0.657 4.998 4.340 0.002 0.000 0.270 331 Q C -1.914 174.029 176.000 -0.095 0.000 1.032 331 Q CA -0.873 54.935 55.803 0.008 0.000 0.784 331 Q CB 2.384 31.184 28.738 0.103 0.000 1.264 331 Q HN 0.660 nan 8.270 nan 0.000 0.448 332 L N 1.426 122.593 121.223 -0.093 0.000 2.381 332 L HA 0.887 5.229 4.340 0.002 0.000 0.268 332 L C -1.241 175.554 176.870 -0.124 0.000 0.997 332 L CA -0.714 53.965 54.840 -0.267 0.000 0.818 332 L CB 1.460 43.419 42.059 -0.167 0.000 1.310 332 L HN 0.507 nan 8.230 nan 0.000 0.416 333 F N -0.295 119.638 119.950 -0.029 0.000 2.693 333 F HA 0.741 5.269 4.527 0.002 0.000 0.309 333 F C -2.489 173.294 175.800 -0.028 0.000 1.129 333 F CA -1.871 56.112 58.000 -0.030 0.000 0.948 333 F CB 0.600 39.578 39.000 -0.036 0.000 1.315 333 F HN 0.269 nan 8.300 nan 0.000 0.447 334 P HA -0.025 nan 4.420 nan 0.000 0.221 334 P C -0.175 177.234 177.300 0.183 0.000 1.150 334 P CA 1.201 64.377 63.100 0.126 0.000 0.800 334 P CB 0.276 32.023 31.700 0.078 0.000 0.787 335 E N -0.023 120.380 120.200 0.338 0.000 2.391 335 E HA 0.117 4.468 4.350 0.002 0.000 0.255 335 E C 1.368 178.154 176.600 0.310 0.000 1.187 335 E CA -0.094 56.441 56.400 0.225 0.000 0.941 335 E CB 0.395 30.129 29.700 0.057 0.000 1.010 335 E HN -0.034 nan 8.360 nan 0.000 0.458 336 K N 0.029 120.526 120.400 0.161 0.000 2.211 336 K HA 0.047 4.369 4.320 0.002 0.000 0.203 336 K C 0.603 177.335 176.600 0.220 0.000 1.050 336 K CA 0.928 57.295 56.287 0.134 0.000 0.945 336 K CB 0.106 32.638 32.500 0.053 0.000 0.732 336 K HN 0.528 nan 8.250 nan 0.000 0.451 337 G N -0.105 108.845 108.800 0.251 0.000 2.608 337 G HA2 0.149 4.110 3.960 0.002 0.000 0.291 337 G HA3 0.149 4.110 3.960 0.002 0.000 0.291 337 G C -1.460 173.340 174.900 -0.166 0.000 1.425 337 G CA -0.898 44.335 45.100 0.222 0.000 0.787 337 G HN -0.033 nan 8.290 nan 0.000 0.484 338 N N 0.793 119.347 118.700 -0.244 0.000 2.407 338 N HA 0.128 4.869 4.740 0.002 0.000 0.250 338 N C 0.502 175.795 175.510 -0.362 0.000 1.236 338 N CA 0.387 53.132 53.050 -0.509 0.000 0.879 338 N CB 0.341 38.706 38.487 -0.204 0.000 1.088 338 N HN 0.500 nan 8.380 nan 0.000 0.450 339 M N -0.285 119.056 119.600 -0.432 0.000 2.732 339 M HA -0.150 4.331 4.480 0.002 0.000 0.207 339 M C 1.174 177.295 176.300 -0.298 0.000 0.513 339 M CA 0.402 55.477 55.300 -0.375 0.000 0.652 339 M CB -2.620 29.830 32.600 -0.251 0.000 2.410 339 M HN 0.806 nan 8.290 nan 0.000 0.660 340 G N 0.053 108.684 108.800 -0.283 0.000 2.484 340 G HA2 -0.152 3.809 3.960 0.002 0.000 0.218 340 G HA3 -0.152 3.809 3.960 0.002 0.000 0.218 340 G C 1.479 176.297 174.900 -0.137 0.000 1.130 340 G CA 0.758 45.746 45.100 -0.186 0.000 0.784 340 G HN 0.590 nan 8.290 nan 0.000 0.543 341 K N -0.297 120.013 120.400 -0.151 0.000 2.432 341 K HA 0.179 4.500 4.320 0.002 0.000 0.196 341 K C 1.938 178.517 176.600 -0.036 0.000 1.038 341 K CA 0.826 57.065 56.287 -0.081 0.000 0.986 341 K CB 0.089 32.544 32.500 -0.075 0.000 0.782 341 K HN 0.642 nan 8.250 nan 0.000 0.485 342 I N -3.867 116.662 120.570 -0.068 0.000 4.607 342 I HA 0.177 4.348 4.170 0.002 0.000 0.324 342 I C -0.097 176.062 176.117 0.071 0.000 1.279 342 I CA -0.311 61.014 61.300 0.041 0.000 1.286 342 I CB 0.606 38.672 38.000 0.111 0.000 1.265 342 I HN -0.209 nan 8.210 nan 0.000 0.446 343 L N 3.813 124.986 121.223 -0.083 0.000 2.322 343 L HA 0.590 4.932 4.340 0.002 0.000 0.279 343 L C -2.263 174.444 176.870 -0.273 0.000 1.036 343 L CA -2.015 52.703 54.840 -0.204 0.000 0.807 343 L CB 1.231 43.068 42.059 -0.370 0.000 1.226 343 L HN -0.075 nan 8.230 nan 0.000 0.433 344 P HA -0.053 nan 4.420 nan 0.000 0.268 344 P C -0.053 176.902 177.300 -0.574 0.000 1.208 344 P CA -0.223 62.589 63.100 -0.480 0.000 0.777 344 P CB 0.857 32.166 31.700 -0.653 0.000 0.875 345 Q N 1.941 121.536 119.800 -0.342 0.000 2.077 345 Q HA -0.201 4.140 4.340 0.002 0.000 0.206 345 Q C 2.155 177.988 176.000 -0.279 0.000 0.989 345 Q CA 2.235 57.898 55.803 -0.234 0.000 0.853 345 Q CB -1.116 27.566 28.738 -0.093 0.000 0.907 345 Q HN 0.656 nan 8.270 nan 0.000 0.418 346 Y N -1.336 118.798 120.300 -0.276 0.000 2.274 346 Y HA -0.144 4.407 4.550 0.002 0.000 0.290 346 Y C 1.959 177.574 175.900 -0.476 0.000 1.145 346 Y CA 0.864 58.753 58.100 -0.352 0.000 1.203 346 Y CB -0.762 37.391 38.460 -0.511 0.000 0.984 346 Y HN 0.082 nan 8.280 nan 0.000 0.533 347 L N 0.277 120.770 121.223 -1.218 0.000 2.127 347 L HA -0.029 4.312 4.340 0.002 0.000 0.203 347 L C 2.752 179.326 176.870 -0.494 0.000 1.080 347 L CA 1.750 55.954 54.840 -1.060 0.000 0.768 347 L CB -1.155 40.004 42.059 -1.502 0.000 0.924 347 L HN 0.438 nan 8.230 nan 0.000 0.444 348 S N -0.430 115.012 115.700 -0.429 0.000 2.359 348 S HA -0.274 4.197 4.470 0.002 0.000 0.224 348 S C 2.035 176.603 174.600 -0.052 0.000 1.035 348 S CA 1.912 59.988 58.200 -0.206 0.000 1.018 348 S CB -0.611 62.464 63.200 -0.208 0.000 0.876 348 S HN 0.684 nan 8.310 nan 0.000 0.448 349 N N -1.079 117.599 118.700 -0.036 0.000 2.084 349 N HA -0.184 4.557 4.740 0.002 0.000 0.190 349 N C 1.771 177.366 175.510 0.142 0.000 1.030 349 N CA 1.605 54.690 53.050 0.059 0.000 0.849 349 N CB -0.472 38.055 38.487 0.066 0.000 1.012 349 N HN 0.671 nan 8.380 nan 0.000 0.423 350 W N 1.885 123.174 121.300 -0.019 0.000 2.363 350 W HA -0.105 4.555 4.660 0.001 0.000 0.296 350 W C 2.301 178.893 176.519 0.122 0.000 1.212 350 W CA 1.795 59.188 57.345 0.081 0.000 1.260 350 W CB -0.550 28.986 29.460 0.127 0.000 1.131 350 W HN -0.017 nan 8.180 nan 0.000 0.530 351 T N 0.842 115.622 114.554 0.377 0.000 2.708 351 T HA -0.320 4.031 4.350 0.002 0.000 0.266 351 T C 1.814 176.582 174.700 0.113 0.000 1.037 351 T CA 1.864 64.151 62.100 0.310 0.000 1.146 351 T CB -0.606 68.458 68.868 0.326 0.000 0.865 351 T HN 0.287 nan 8.240 nan 0.000 0.435 352 M N 0.841 120.494 119.600 0.087 0.000 2.159 352 M HA -0.126 4.356 4.480 0.002 0.000 0.263 352 M C 2.058 178.370 176.300 0.020 0.000 1.063 352 M CA 1.546 56.894 55.300 0.080 0.000 1.110 352 M CB -0.045 32.629 32.600 0.124 0.000 1.374 352 M HN -0.012 nan 8.290 nan 0.000 0.411 353 E N 0.752 120.930 120.200 -0.037 0.000 2.110 353 E HA -0.163 4.188 4.350 0.002 0.000 0.193 353 E C 1.943 178.454 176.600 -0.149 0.000 0.988 353 E CA 1.019 57.357 56.400 -0.103 0.000 0.804 353 E CB -0.314 29.288 29.700 -0.163 0.000 0.745 353 E HN 0.473 nan 8.360 nan 0.000 0.458 354 K N 0.515 120.789 120.400 -0.210 0.000 2.097 354 K HA -0.054 4.267 4.320 0.002 0.000 0.206 354 K C 2.264 178.823 176.600 -0.069 0.000 1.049 354 K CA 0.541 56.716 56.287 -0.187 0.000 0.933 354 K CB -0.638 31.735 32.500 -0.212 0.000 0.717 354 K HN 0.055 nan 8.250 nan 0.000 0.442 355 V N 1.659 121.563 119.914 -0.017 0.000 2.358 355 V HA -0.209 3.912 4.120 0.002 0.000 0.246 355 V C 2.263 178.357 176.094 -0.001 0.000 1.047 355 V CA 1.543 63.850 62.300 0.013 0.000 1.035 355 V CB -0.381 31.474 31.823 0.053 0.000 0.658 355 V HN 0.309 nan 8.190 nan 0.000 0.452 356 K N 0.192 120.587 120.400 -0.008 0.000 2.020 356 K HA -0.195 4.126 4.320 0.002 0.000 0.212 356 K C 2.280 178.863 176.600 -0.029 0.000 1.050 356 K CA 1.699 57.976 56.287 -0.016 0.000 0.929 356 K CB -0.321 32.165 32.500 -0.023 0.000 0.714 356 K HN 0.338 nan 8.250 nan 0.000 0.443 357 R N 0.868 121.341 120.500 -0.046 0.000 2.303 357 R HA -0.100 4.241 4.340 0.002 0.000 0.225 357 R C 1.399 177.674 176.300 -0.040 0.000 1.114 357 R CA 0.698 56.769 56.100 -0.050 0.000 1.007 357 R CB -0.004 30.251 30.300 -0.075 0.000 0.861 357 R HN 0.188 nan 8.270 nan 0.000 0.471 358 E N -0.534 119.646 120.200 -0.033 0.000 2.502 358 E HA 0.025 4.377 4.350 0.002 0.000 0.194 358 E C 0.962 177.550 176.600 -0.019 0.000 1.062 358 E CA 0.617 57.000 56.400 -0.027 0.000 0.867 358 E CB 0.523 30.212 29.700 -0.019 0.000 0.888 358 E HN 0.488 nan 8.360 nan 0.000 0.510 359 G N 0.392 109.181 108.800 -0.018 0.000 2.141 359 G HA2 -0.216 3.745 3.960 0.002 0.000 0.195 359 G HA3 -0.216 3.745 3.960 0.002 0.000 0.195 359 G C -0.011 174.881 174.900 -0.013 0.000 1.012 359 G CA 0.149 45.241 45.100 -0.013 0.000 0.696 359 G HN 0.100 nan 8.290 nan 0.000 0.508 360 V N 0.304 120.210 119.914 -0.013 0.000 2.417 360 V HA 0.418 4.539 4.120 0.002 0.000 0.291 360 V C 0.640 176.725 176.094 -0.015 0.000 1.024 360 V CA -0.950 61.343 62.300 -0.012 0.000 0.861 360 V CB 1.750 33.572 31.823 -0.003 0.000 0.985 360 V HN 0.290 nan 8.190 nan 0.000 0.436 361 K N 3.681 124.068 120.400 -0.021 0.000 2.110 361 K HA 0.281 4.602 4.320 0.002 0.000 0.260 361 K C -0.524 176.049 176.600 -0.044 0.000 1.126 361 K CA -0.150 56.118 56.287 -0.031 0.000 1.005 361 K CB 0.425 32.906 32.500 -0.032 0.000 1.336 361 K HN 0.515 nan 8.250 nan 0.000 0.369 362 V N 4.541 124.432 119.914 -0.039 0.000 2.455 362 V HA 0.121 4.242 4.120 0.002 0.000 0.273 362 V C 0.364 176.368 176.094 -0.151 0.000 1.045 362 V CA -0.038 62.226 62.300 -0.060 0.000 0.976 362 V CB 0.597 32.436 31.823 0.027 0.000 0.993 362 V HN 0.670 nan 8.190 nan 0.000 0.475 363 M N 8.360 127.795 119.600 -0.275 0.000 2.158 363 M HA 0.337 4.818 4.480 0.002 0.000 0.326 363 M C -2.479 173.468 176.300 -0.588 0.000 1.014 363 M CA -1.582 53.533 55.300 -0.308 0.000 0.961 363 M CB 1.609 34.080 32.600 -0.216 0.000 1.327 363 M HN 0.408 nan 8.290 nan 0.000 0.393 364 P HA 0.176 nan 4.420 nan 0.000 0.275 364 P C -0.689 176.392 177.300 -0.364 0.000 1.266 364 P CA 0.189 62.841 63.100 -0.747 0.000 0.793 364 P CB 0.317 31.901 31.700 -0.194 0.000 1.074 365 N N -3.810 114.780 118.700 -0.183 0.000 2.741 365 N HA -0.162 4.580 4.740 0.002 0.000 0.250 365 N C -0.456 174.998 175.510 -0.094 0.000 1.115 365 N CA 0.688 53.694 53.050 -0.074 0.000 0.724 365 N CB -2.048 36.405 38.487 -0.056 0.000 1.090 365 N HN 0.620 nan 8.380 nan 0.000 0.558 366 A N 0.454 123.192 122.820 -0.137 0.000 2.271 366 A HA 0.757 5.078 4.320 0.002 0.000 0.317 366 A C -0.106 177.449 177.584 -0.049 0.000 1.245 366 A CA -0.419 51.553 52.037 -0.110 0.000 0.857 366 A CB 0.711 19.611 19.000 -0.167 0.000 1.175 366 A HN 0.276 nan 8.150 nan 0.000 0.512 367 I N 2.894 123.444 120.570 -0.033 0.000 2.406 367 I HA 0.287 4.458 4.170 0.002 0.000 0.290 367 I C -0.349 175.758 176.117 -0.018 0.000 0.999 367 I CA -0.865 60.426 61.300 -0.014 0.000 1.124 367 I CB 2.109 40.105 38.000 -0.007 0.000 1.289 367 I HN 0.331 nan 8.210 nan 0.000 0.441 368 V N 6.216 126.123 119.914 -0.012 0.000 2.555 368 V HA 0.050 4.172 4.120 0.002 0.000 0.286 368 V C 0.903 176.990 176.094 -0.011 0.000 1.044 368 V CA 0.137 62.429 62.300 -0.014 0.000 1.026 368 V CB 1.178 32.994 31.823 -0.011 0.000 0.981 368 V HN 0.918 nan 8.190 nan 0.000 0.480 369 Q N 3.758 123.550 119.800 -0.014 0.000 2.274 369 Q HA 0.123 4.465 4.340 0.002 0.000 0.198 369 Q C 0.648 176.641 176.000 -0.010 0.000 0.955 369 Q CA 0.920 56.716 55.803 -0.011 0.000 0.859 369 Q CB 0.806 29.537 28.738 -0.013 0.000 0.956 369 Q HN 0.902 nan 8.270 nan 0.000 0.516 370 S N -1.073 114.620 115.700 -0.012 0.000 2.570 370 S HA 0.639 5.110 4.470 0.002 0.000 0.270 370 S C -1.151 173.441 174.600 -0.014 0.000 1.149 370 S CA -0.923 57.270 58.200 -0.011 0.000 0.837 370 S CB 2.100 65.294 63.200 -0.010 0.000 1.124 370 S HN 0.018 nan 8.310 nan 0.000 0.465 371 V N 1.260 121.165 119.914 -0.014 0.000 2.531 371 V HA 0.887 5.009 4.120 0.002 0.000 0.301 371 V C 0.674 176.760 176.094 -0.014 0.000 1.034 371 V CA 0.250 62.540 62.300 -0.017 0.000 0.865 371 V CB 1.333 33.142 31.823 -0.023 0.000 0.995 371 V HN 1.346 nan 8.190 nan 0.000 0.424 372 G N 2.661 111.453 108.800 -0.012 0.000 3.022 372 G HA2 0.710 4.672 3.960 0.002 0.000 0.284 372 G HA3 0.710 4.672 3.960 0.002 0.000 0.284 372 G C -1.655 173.241 174.900 -0.008 0.000 1.375 372 G CA -0.661 44.433 45.100 -0.009 0.000 0.902 372 G HN 0.509 nan 8.290 nan 0.000 0.538 373 V N 0.466 120.378 119.914 -0.004 0.000 2.409 373 V HA 0.682 4.804 4.120 0.002 0.000 0.291 373 V C -0.271 175.823 176.094 -0.000 0.000 1.020 373 V CA -0.589 61.711 62.300 -0.001 0.000 0.848 373 V CB 1.319 33.143 31.823 0.002 0.000 0.990 373 V HN 0.679 nan 8.190 nan 0.000 0.430 374 S N 3.162 118.862 115.700 0.000 0.000 2.594 374 S HA 0.637 5.108 4.470 0.002 0.000 0.296 374 S C 0.589 175.190 174.600 0.002 0.000 1.124 374 S CA 0.355 58.556 58.200 0.000 0.000 1.011 374 S CB 1.230 64.428 63.200 -0.002 0.000 1.016 374 S HN 1.821 nan 8.310 nan 0.000 0.485 375 G N 2.777 111.579 108.800 0.002 0.000 2.249 375 G HA2 -0.061 3.900 3.960 0.002 0.000 0.273 375 G HA3 -0.061 3.900 3.960 0.002 0.000 0.273 375 G C 1.269 176.172 174.900 0.006 0.000 1.036 375 G CA 0.825 45.927 45.100 0.003 0.000 0.824 375 G HN 2.158 nan 8.290 nan 0.000 0.504 376 G N -1.718 107.086 108.800 0.007 0.000 2.205 376 G HA2 -0.285 3.676 3.960 0.002 0.000 0.261 376 G HA3 -0.285 3.676 3.960 0.002 0.000 0.261 376 G C 0.547 175.455 174.900 0.013 0.000 0.980 376 G CA 1.230 46.336 45.100 0.010 0.000 0.632 376 G HN 1.120 nan 8.290 nan 0.000 0.533 377 R N -0.470 120.037 120.500 0.011 0.000 2.758 377 R HA 0.733 5.074 4.340 0.002 0.000 0.265 377 R C 0.457 176.763 176.300 0.009 0.000 1.016 377 R CA -1.000 55.108 56.100 0.014 0.000 1.040 377 R CB 1.092 31.399 30.300 0.012 0.000 1.152 377 R HN 0.165 nan 8.270 nan 0.000 0.503 378 L N 1.623 122.851 121.223 0.009 0.000 2.439 378 L HA 0.176 4.518 4.340 0.002 0.000 0.269 378 L C -0.386 176.481 176.870 -0.005 0.000 1.179 378 L CA -0.347 54.492 54.840 -0.003 0.000 0.828 378 L CB 0.408 42.459 42.059 -0.012 0.000 1.106 378 L HN 0.291 nan 8.230 nan 0.000 0.467 379 L N 4.784 126.002 121.223 -0.010 0.000 2.427 379 L HA 0.470 4.811 4.340 0.002 0.000 0.264 379 L C -0.461 176.400 176.870 -0.015 0.000 0.989 379 L CA 0.018 54.852 54.840 -0.011 0.000 0.865 379 L CB 1.072 43.126 42.059 -0.009 0.000 1.209 379 L HN 0.315 nan 8.230 nan 0.000 0.430 380 I N 4.540 125.098 120.570 -0.019 0.000 2.396 380 I HA 0.238 4.409 4.170 0.002 0.000 0.289 380 I C 0.149 176.253 176.117 -0.022 0.000 1.056 380 I CA -0.228 61.059 61.300 -0.022 0.000 1.365 380 I CB 0.495 38.479 38.000 -0.026 0.000 1.407 380 I HN 0.476 nan 8.210 nan 0.000 0.509 381 K N 7.274 127.662 120.400 -0.020 0.000 2.240 381 K HA 0.567 4.888 4.320 0.002 0.000 0.271 381 K C -0.802 175.785 176.600 -0.022 0.000 1.018 381 K CA -0.542 55.733 56.287 -0.020 0.000 0.874 381 K CB 1.604 34.094 32.500 -0.016 0.000 1.098 381 K HN 0.482 nan 8.250 nan 0.000 0.458 382 L N 2.949 124.156 121.223 -0.026 0.000 2.379 382 L HA 0.258 4.599 4.340 0.002 0.000 0.269 382 L C 1.516 178.371 176.870 -0.025 0.000 1.084 382 L CA -0.500 54.322 54.840 -0.030 0.000 0.802 382 L CB 0.972 43.007 42.059 -0.041 0.000 1.175 382 L HN 0.614 nan 8.230 nan 0.000 0.448 383 K N 0.763 121.150 120.400 -0.023 0.000 2.103 383 K HA -0.191 4.131 4.320 0.002 0.000 0.207 383 K C 1.187 177.775 176.600 -0.020 0.000 1.048 383 K CA 1.899 58.175 56.287 -0.019 0.000 0.930 383 K CB -0.073 32.418 32.500 -0.016 0.000 0.716 383 K HN 0.741 nan 8.250 nan 0.000 0.444 384 D N -1.205 119.179 120.400 -0.026 0.000 2.378 384 D HA -0.029 4.612 4.640 0.002 0.000 0.227 384 D C 1.087 177.371 176.300 -0.025 0.000 1.012 384 D CA 0.975 54.959 54.000 -0.026 0.000 0.905 384 D CB 0.142 40.922 40.800 -0.033 0.000 0.895 384 D HN 0.321 nan 8.370 nan 0.000 0.532 385 G N -0.144 108.641 108.800 -0.024 0.000 2.213 385 G HA2 -0.312 3.649 3.960 0.002 0.000 0.236 385 G HA3 -0.312 3.649 3.960 0.002 0.000 0.236 385 G C 0.364 175.249 174.900 -0.024 0.000 0.991 385 G CA -0.132 44.955 45.100 -0.022 0.000 0.629 385 G HN 0.456 nan 8.290 nan 0.000 0.517 386 R N 1.261 121.743 120.500 -0.030 0.000 2.623 386 R HA 0.425 4.766 4.340 0.002 0.000 0.271 386 R C 0.491 176.773 176.300 -0.031 0.000 1.043 386 R CA 0.674 56.754 56.100 -0.033 0.000 1.083 386 R CB 0.339 30.612 30.300 -0.044 0.000 0.974 386 R HN 0.521 nan 8.270 nan 0.000 0.436 387 K N 0.709 121.092 120.400 -0.028 0.000 2.267 387 K HA 0.543 4.864 4.320 0.002 0.000 0.246 387 K C -1.034 175.550 176.600 -0.027 0.000 0.954 387 K CA -0.956 55.316 56.287 -0.025 0.000 0.824 387 K CB 2.081 34.570 32.500 -0.019 0.000 1.167 387 K HN 0.132 nan 8.250 nan 0.000 0.431 388 V N 1.562 121.460 119.914 -0.026 0.000 2.443 388 V HA 0.183 4.304 4.120 0.002 0.000 0.293 388 V C -0.661 175.422 176.094 -0.017 0.000 1.021 388 V CA -0.703 61.583 62.300 -0.024 0.000 0.848 388 V CB 1.380 33.185 31.823 -0.030 0.000 0.998 388 V HN 0.848 nan 8.190 nan 0.000 0.424 389 E N 3.067 123.260 120.200 -0.012 0.000 2.200 389 E HA 0.618 4.969 4.350 0.002 0.000 0.283 389 E C -0.496 176.103 176.600 -0.001 0.000 1.015 389 E CA 0.054 56.451 56.400 -0.006 0.000 0.819 389 E CB 1.403 31.100 29.700 -0.004 0.000 1.081 389 E HN 0.729 nan 8.360 nan 0.000 0.397 390 T N 2.310 116.866 114.554 0.005 0.000 2.762 390 T HA 0.186 4.537 4.350 0.002 0.000 0.301 390 T C -0.747 173.970 174.700 0.029 0.000 1.299 390 T CA -0.621 61.488 62.100 0.016 0.000 1.005 390 T CB 1.219 70.094 68.868 0.013 0.000 1.377 390 T HN 0.477 nan 8.240 nan 0.000 0.504 391 D N -0.324 120.109 120.400 0.055 0.000 2.423 391 D HA 0.194 4.835 4.640 0.002 0.000 0.208 391 D C 0.044 176.427 176.300 0.139 0.000 1.068 391 D CA 0.508 54.554 54.000 0.076 0.000 0.860 391 D CB 0.598 41.440 40.800 0.071 0.000 0.992 391 D HN 0.520 nan 8.370 nan 0.000 0.504 392 H N -0.716 118.366 119.070 0.019 0.000 3.046 392 H HA 0.487 5.045 4.556 0.002 0.000 0.363 392 H C -1.621 173.723 175.328 0.027 0.000 1.203 392 H CA -0.508 55.557 56.048 0.027 0.000 1.169 392 H CB 1.531 31.316 29.762 0.038 0.000 1.851 392 H HN -0.259 nan 8.280 nan 0.000 0.546 393 I N 4.366 124.679 120.570 -0.428 0.000 2.465 393 I HA 0.386 4.557 4.170 0.002 0.000 0.291 393 I C -0.752 175.269 176.117 -0.159 0.000 1.014 393 I CA -1.080 60.103 61.300 -0.195 0.000 1.093 393 I CB 2.009 39.918 38.000 -0.151 0.000 1.267 393 I HN 0.241 nan 8.210 nan 0.000 0.431 394 V N 3.802 123.739 119.914 0.038 0.000 2.417 394 V HA 0.413 4.534 4.120 0.002 0.000 0.291 394 V C 0.173 176.304 176.094 0.061 0.000 1.024 394 V CA -0.602 61.762 62.300 0.106 0.000 0.861 394 V CB 1.669 33.574 31.823 0.136 0.000 0.985 394 V HN 0.830 nan 8.190 nan 0.000 0.436 395 T N 1.441 116.040 114.554 0.075 0.000 2.770 395 T HA 0.715 5.067 4.350 0.002 0.000 0.297 395 T C -0.099 174.650 174.700 0.081 0.000 0.997 395 T CA -0.340 61.796 62.100 0.059 0.000 0.949 395 T CB 1.292 70.186 68.868 0.043 0.000 0.941 395 T HN 0.930 nan 8.240 nan 0.000 0.457 396 A N 3.572 126.428 122.820 0.061 0.000 2.801 396 A HA 0.575 4.897 4.320 0.002 0.000 0.344 396 A C 0.778 178.389 177.584 0.046 0.000 1.322 396 A CA -0.792 51.282 52.037 0.061 0.000 0.913 396 A CB -0.171 18.843 19.000 0.022 0.000 1.140 396 A HN 1.472 nan 8.150 nan 0.000 0.487 397 V N -0.565 119.379 119.914 0.049 0.000 3.006 397 V HA 0.665 4.786 4.120 0.002 0.000 0.357 397 V C 0.559 176.671 176.094 0.030 0.000 1.377 397 V CA 0.148 62.469 62.300 0.036 0.000 1.198 397 V CB -0.998 30.846 31.823 0.035 0.000 1.216 397 V HN 1.994 nan 8.190 nan 0.000 0.520 398 G N 0.472 109.293 108.800 0.034 0.000 2.655 398 G HA2 0.097 4.059 3.960 0.002 0.000 0.680 398 G HA3 0.097 4.059 3.960 0.002 0.000 0.680 398 G C -1.492 173.424 174.900 0.027 0.000 1.302 398 G CA -0.210 44.905 45.100 0.026 0.000 0.872 398 G HN 0.859 nan 8.290 nan 0.000 0.540 399 L N -0.432 120.801 121.223 0.016 0.000 2.354 399 L HA 0.876 5.217 4.340 0.002 0.000 0.269 399 L C -0.250 176.630 176.870 0.017 0.000 1.005 399 L CA -0.912 53.938 54.840 0.018 0.000 0.819 399 L CB 1.983 44.045 42.059 0.005 0.000 1.311 399 L HN 0.808 nan 8.230 nan 0.000 0.423 400 E N 5.723 125.936 120.200 0.021 0.000 2.081 400 E HA 0.436 4.788 4.350 0.002 0.000 0.276 400 E C -2.524 174.090 176.600 0.024 0.000 0.950 400 E CA -2.525 53.885 56.400 0.017 0.000 0.776 400 E CB 1.006 30.715 29.700 0.015 0.000 1.094 400 E HN 0.237 nan 8.360 nan 0.000 0.402 401 P HA 0.018 nan 4.420 nan 0.000 0.268 401 P C -0.679 176.645 177.300 0.040 0.000 1.204 401 P CA -0.082 63.045 63.100 0.045 0.000 0.768 401 P CB 0.511 32.238 31.700 0.046 0.000 0.842 402 N N 2.451 121.203 118.700 0.087 0.000 2.439 402 N HA 0.125 4.867 4.740 0.002 0.000 0.243 402 N C 0.673 176.278 175.510 0.159 0.000 1.088 402 N CA -0.094 53.015 53.050 0.098 0.000 0.940 402 N CB 0.499 39.050 38.487 0.106 0.000 1.180 402 N HN 0.237 nan 8.380 nan 0.000 0.505 403 V N -0.750 119.171 119.914 0.012 0.000 3.070 403 V HA 0.248 4.369 4.120 0.002 0.000 0.345 403 V C 1.284 177.343 176.094 -0.059 0.000 1.403 403 V CA -0.201 61.978 62.300 -0.201 0.000 1.155 403 V CB -0.108 31.363 31.823 -0.586 0.000 1.140 403 V HN 0.325 nan 8.190 nan 0.000 0.505 404 E N 1.154 121.388 120.200 0.058 0.000 2.130 404 E HA -0.181 4.170 4.350 0.002 0.000 0.196 404 E C 1.777 178.432 176.600 0.093 0.000 0.998 404 E CA 2.024 58.458 56.400 0.057 0.000 0.806 404 E CB -0.179 29.560 29.700 0.065 0.000 0.738 404 E HN 0.687 nan 8.360 nan 0.000 0.459 405 L N -0.001 121.342 121.223 0.201 0.000 2.465 405 L HA -0.044 4.297 4.340 0.002 0.000 0.224 405 L C 2.365 179.369 176.870 0.222 0.000 1.145 405 L CA 0.292 55.245 54.840 0.187 0.000 0.834 405 L CB -0.280 41.885 42.059 0.178 0.000 0.944 405 L HN 0.114 nan 8.230 nan 0.000 0.451 406 A N -0.023 122.968 122.820 0.284 0.000 1.972 406 A HA -0.195 4.126 4.320 0.002 0.000 0.219 406 A C 2.453 180.079 177.584 0.070 0.000 1.169 406 A CA 1.424 53.589 52.037 0.213 0.000 0.635 406 A CB -0.273 18.685 19.000 -0.070 0.000 0.810 406 A HN 0.172 nan 8.150 nan 0.000 0.446 407 K N -0.238 120.176 120.400 0.023 0.000 1.973 407 K HA -0.140 4.182 4.320 0.002 0.000 0.212 407 K C 2.333 178.914 176.600 -0.032 0.000 1.047 407 K CA 2.231 58.513 56.287 -0.008 0.000 0.937 407 K CB -0.889 31.606 32.500 -0.009 0.000 0.721 407 K HN 0.641 nan 8.250 nan 0.000 0.440 408 T N -2.040 112.462 114.554 -0.086 0.000 2.867 408 T HA -0.058 4.293 4.350 0.002 0.000 0.268 408 T C 2.047 176.632 174.700 -0.193 0.000 1.057 408 T CA 1.298 63.262 62.100 -0.227 0.000 1.136 408 T CB -0.620 67.915 68.868 -0.555 0.000 0.874 408 T HN 0.287 nan 8.240 nan 0.000 0.466 409 G N 1.111 109.859 108.800 -0.087 0.000 2.509 409 G HA2 0.308 4.269 3.960 0.002 0.000 0.218 409 G HA3 0.308 4.269 3.960 0.002 0.000 0.218 409 G C 1.309 176.225 174.900 0.027 0.000 1.124 409 G CA 0.214 45.311 45.100 -0.005 0.000 0.776 409 G HN 1.237 nan 8.290 nan 0.000 0.547 410 G N -0.439 108.373 108.800 0.020 0.000 2.305 410 G HA2 -0.262 3.699 3.960 0.002 0.000 0.287 410 G HA3 -0.262 3.699 3.960 0.002 0.000 0.287 410 G C 0.193 175.124 174.900 0.051 0.000 1.036 410 G CA 0.364 45.481 45.100 0.029 0.000 0.887 410 G HN 0.512 nan 8.290 nan 0.000 0.505 411 L N -0.320 120.956 121.223 0.089 0.000 2.307 411 L HA 0.456 4.798 4.340 0.002 0.000 0.282 411 L C 0.872 177.810 176.870 0.112 0.000 1.051 411 L CA -0.812 54.110 54.840 0.137 0.000 0.804 411 L CB 1.524 43.750 42.059 0.278 0.000 1.197 411 L HN 0.344 nan 8.230 nan 0.000 0.431 412 E N 2.891 123.148 120.200 0.096 0.000 2.344 412 E HA 0.177 4.528 4.350 0.002 0.000 0.270 412 E C -0.814 175.811 176.600 0.040 0.000 1.021 412 E CA -0.573 55.859 56.400 0.054 0.000 0.887 412 E CB 0.798 30.526 29.700 0.047 0.000 0.997 412 E HN 0.266 nan 8.360 nan 0.000 0.429 413 I N 3.606 124.153 120.570 -0.038 0.000 2.498 413 I HA 0.133 4.304 4.170 0.002 0.000 0.301 413 I C 0.234 176.334 176.117 -0.029 0.000 0.984 413 I CA -0.433 60.800 61.300 -0.112 0.000 1.204 413 I CB 1.458 39.356 38.000 -0.169 0.000 1.362 413 I HN 0.641 nan 8.210 nan 0.000 0.471 414 D N 3.328 123.728 120.400 0.001 0.000 2.295 414 D HA 0.096 4.737 4.640 0.002 0.000 0.248 414 D C 0.871 177.185 176.300 0.023 0.000 1.154 414 D CA -0.024 54.011 54.000 0.059 0.000 0.857 414 D CB 1.285 42.178 40.800 0.155 0.000 1.117 414 D HN 0.568 nan 8.370 nan 0.000 0.468 415 S N 2.526 118.227 115.700 0.002 0.000 2.522 415 S HA -0.073 4.399 4.470 0.002 0.000 0.227 415 S C 0.912 175.472 174.600 -0.066 0.000 0.986 415 S CA 0.302 58.483 58.200 -0.033 0.000 0.929 415 S CB 0.415 63.594 63.200 -0.035 0.000 0.769 415 S HN 0.466 nan 8.310 nan 0.000 0.529 416 D N 0.882 121.232 120.400 -0.084 0.000 2.269 416 D HA 0.160 4.801 4.640 0.002 0.000 0.220 416 D C 0.960 177.028 176.300 -0.387 0.000 0.962 416 D CA 0.855 54.682 54.000 -0.290 0.000 0.884 416 D CB -0.226 40.301 40.800 -0.455 0.000 1.023 416 D HN 0.479 nan 8.370 nan 0.000 0.484 417 F N 0.637 120.567 119.950 -0.033 0.000 2.731 417 F HA 0.325 4.853 4.527 0.002 0.000 0.298 417 F C 1.518 177.300 175.800 -0.029 0.000 1.106 417 F CA 0.317 58.296 58.000 -0.035 0.000 1.329 417 F CB 0.381 39.352 39.000 -0.047 0.000 1.100 417 F HN -0.047 nan 8.300 nan 0.000 0.592 418 G N 0.251 109.113 108.800 0.103 0.000 2.860 418 G HA2 0.322 4.283 3.960 0.002 0.000 0.553 418 G HA3 0.322 4.283 3.960 0.002 0.000 0.553 418 G C 0.172 175.109 174.900 0.060 0.000 1.439 418 G CA -0.393 44.731 45.100 0.040 0.000 0.879 418 G HN 1.220 nan 8.290 nan 0.000 0.545 419 G N -1.795 106.993 108.800 -0.021 0.000 2.757 419 G HA2 0.304 4.265 3.960 0.002 0.000 0.638 419 G HA3 0.304 4.265 3.960 0.002 0.000 0.638 419 G C -0.188 174.671 174.900 -0.068 0.000 1.344 419 G CA 0.085 45.188 45.100 0.005 0.000 0.855 419 G HN 1.724 nan 8.290 nan 0.000 0.537 420 F N 0.453 120.443 119.950 0.067 0.000 2.399 420 F HA 0.541 5.069 4.527 0.002 0.000 0.342 420 F C 1.402 177.243 175.800 0.068 0.000 1.106 420 F CA 0.005 58.039 58.000 0.056 0.000 1.196 420 F CB 1.173 40.202 39.000 0.049 0.000 1.163 420 F HN 0.536 nan 8.300 nan 0.000 0.547 421 R N 3.392 124.023 120.500 0.217 0.000 2.221 421 R HA 0.593 4.934 4.340 0.002 0.000 0.327 421 R C -1.306 175.078 176.300 0.140 0.000 1.033 421 R CA -0.429 55.762 56.100 0.152 0.000 0.887 421 R CB 0.589 30.948 30.300 0.098 0.000 1.057 421 R HN 0.634 nan 8.270 nan 0.000 0.455 422 V N 1.451 121.454 119.914 0.148 0.000 3.074 422 V HA 0.505 4.626 4.120 0.002 0.000 0.314 422 V C -0.105 176.082 176.094 0.156 0.000 1.117 422 V CA -1.188 61.190 62.300 0.129 0.000 1.014 422 V CB 1.793 33.711 31.823 0.158 0.000 1.057 422 V HN 0.989 nan 8.190 nan 0.000 0.438 423 N N 1.654 120.435 118.700 0.134 0.000 2.381 423 N HA 0.443 5.184 4.740 0.002 0.000 0.289 423 N C 1.244 176.944 175.510 0.317 0.000 1.288 423 N CA -0.210 52.948 53.050 0.180 0.000 0.960 423 N CB 1.174 39.721 38.487 0.100 0.000 1.116 423 N HN 0.923 nan 8.380 nan 0.000 0.557 424 A N -0.309 122.738 122.820 0.380 0.000 1.972 424 A HA -0.159 4.162 4.320 0.002 0.000 0.219 424 A C 1.617 179.424 177.584 0.371 0.000 1.169 424 A CA 1.202 53.511 52.037 0.452 0.000 0.635 424 A CB -0.719 18.563 19.000 0.469 0.000 0.810 424 A HN 0.807 nan 8.150 nan 0.000 0.446 425 E N -0.406 119.978 120.200 0.307 0.000 2.476 425 E HA 0.287 4.638 4.350 0.002 0.000 0.191 425 E C -0.037 176.797 176.600 0.390 0.000 1.064 425 E CA 0.044 56.632 56.400 0.313 0.000 0.866 425 E CB -0.143 29.743 29.700 0.309 0.000 0.952 425 E HN 0.532 nan 8.360 nan 0.000 0.492 426 L N 0.175 121.596 121.223 0.331 0.000 4.496 426 L HA -0.284 4.057 4.340 0.002 0.000 0.419 426 L C 0.444 177.490 176.870 0.294 0.000 1.139 426 L CA 0.405 55.440 54.840 0.325 0.000 0.975 426 L CB -1.782 40.446 42.059 0.281 0.000 2.099 426 L HN 0.309 nan 8.230 nan 0.000 0.818 427 Q N -0.047 119.789 119.800 0.060 0.000 2.267 427 Q HA 0.532 4.873 4.340 0.002 0.000 0.255 427 Q C 0.914 176.738 176.000 -0.292 0.000 0.923 427 Q CA 0.590 56.077 55.803 -0.527 0.000 0.925 427 Q CB 1.735 30.076 28.738 -0.661 0.000 1.195 427 Q HN 0.307 nan 8.270 nan 0.000 0.417 428 A N 4.876 127.494 122.820 -0.337 0.000 1.909 428 A HA 0.234 4.555 4.320 0.002 0.000 0.209 428 A C 0.512 177.988 177.584 -0.179 0.000 1.247 428 A CA 0.579 52.521 52.037 -0.158 0.000 0.660 428 A CB 0.444 19.392 19.000 -0.087 0.000 0.910 428 A HN 0.637 nan 8.150 nan 0.000 0.465 429 R N -2.407 117.929 120.500 -0.272 0.000 2.846 429 R HA 0.443 4.784 4.340 0.002 0.000 0.263 429 R C 1.028 177.146 176.300 -0.303 0.000 1.080 429 R CA -0.056 55.926 56.100 -0.196 0.000 0.961 429 R CB 0.491 30.739 30.300 -0.086 0.000 1.231 429 R HN 0.231 nan 8.270 nan 0.000 0.465 430 S N 1.067 116.664 115.700 -0.172 0.000 2.381 430 S HA -0.168 4.303 4.470 0.002 0.000 0.230 430 S C 0.894 175.377 174.600 -0.194 0.000 1.052 430 S CA 1.778 59.889 58.200 -0.147 0.000 1.068 430 S CB -0.108 63.069 63.200 -0.038 0.000 0.918 430 S HN 0.403 nan 8.310 nan 0.000 0.448 431 N N 0.130 118.779 118.700 -0.084 0.000 2.235 431 N HA 0.308 5.049 4.740 0.002 0.000 0.231 431 N C -0.702 174.893 175.510 0.141 0.000 1.177 431 N CA 0.093 53.225 53.050 0.137 0.000 0.874 431 N CB 0.787 39.464 38.487 0.316 0.000 1.097 431 N HN 0.341 nan 8.380 nan 0.000 0.518 432 I N 0.327 120.761 120.570 -0.227 0.000 2.418 432 I HA 0.375 4.546 4.170 0.002 0.000 0.287 432 I C -0.407 175.547 176.117 -0.272 0.000 1.008 432 I CA -0.533 60.701 61.300 -0.110 0.000 1.104 432 I CB 1.728 39.670 38.000 -0.097 0.000 1.264 432 I HN -0.168 nan 8.210 nan 0.000 0.438 433 W N 5.009 126.266 121.300 -0.072 0.000 2.762 433 W HA 0.728 5.390 4.660 0.002 0.000 0.355 433 W C -0.887 175.567 176.519 -0.110 0.000 1.124 433 W CA -0.773 56.542 57.345 -0.050 0.000 1.141 433 W CB 2.310 31.755 29.460 -0.025 0.000 1.432 433 W HN 0.068 nan 8.180 nan 0.000 0.586 434 V N 0.585 120.600 119.914 0.169 0.000 2.888 434 V HA 0.816 4.937 4.120 0.002 0.000 0.309 434 V C -0.413 175.740 176.094 0.099 0.000 1.114 434 V CA -0.894 61.436 62.300 0.049 0.000 0.940 434 V CB 1.255 33.093 31.823 0.025 0.000 1.021 434 V HN 0.654 nan 8.190 nan 0.000 0.426 435 A N 1.931 124.782 122.820 0.053 0.000 2.594 435 A HA 1.040 5.362 4.320 0.002 0.000 0.291 435 A C 0.172 177.785 177.584 0.047 0.000 1.105 435 A CA 0.063 52.117 52.037 0.028 0.000 0.694 435 A CB 1.607 20.584 19.000 -0.037 0.000 1.291 435 A HN 2.491 nan 8.150 nan 0.000 0.410 436 G N 0.477 109.306 108.800 0.048 0.000 2.527 436 G HA2 -0.118 3.843 3.960 0.002 0.000 0.227 436 G HA3 -0.118 3.843 3.960 0.002 0.000 0.227 436 G C 0.176 175.181 174.900 0.175 0.000 1.291 436 G CA 0.661 45.818 45.100 0.095 0.000 0.904 436 G HN 0.850 nan 8.290 nan 0.000 0.577 437 D N 0.455 120.929 120.400 0.122 0.000 2.228 437 D HA 0.096 4.737 4.640 0.002 0.000 0.203 437 D C 2.485 178.861 176.300 0.126 0.000 0.988 437 D CA 2.155 56.214 54.000 0.098 0.000 0.864 437 D CB -0.406 40.423 40.800 0.048 0.000 0.928 437 D HN 0.978 nan 8.370 nan 0.000 0.469 438 A N -0.370 122.544 122.820 0.158 0.000 2.275 438 A HA 0.485 4.806 4.320 0.002 0.000 0.212 438 A C 1.015 178.773 177.584 0.290 0.000 1.201 438 A CA 0.293 52.466 52.037 0.227 0.000 0.843 438 A CB 0.203 19.374 19.000 0.286 0.000 0.873 438 A HN 0.141 nan 8.150 nan 0.000 0.492 439 A N -0.525 122.444 122.820 0.249 0.000 2.260 439 A HA 0.479 4.800 4.320 0.002 0.000 0.314 439 A C -0.199 177.562 177.584 0.295 0.000 1.257 439 A CA -0.356 51.848 52.037 0.279 0.000 0.871 439 A CB -0.018 19.131 19.000 0.248 0.000 1.166 439 A HN 0.588 nan 8.150 nan 0.000 0.522 440 C N 5.644 125.085 119.300 0.236 0.000 2.225 440 C HA 0.769 5.230 4.460 0.002 0.000 0.328 440 C C -0.284 174.782 174.990 0.127 0.000 1.187 440 C CA -0.915 58.163 59.018 0.099 0.000 1.665 440 C CB -2.248 25.547 27.740 0.091 0.000 2.253 440 C HN 0.706 nan 8.230 nan 0.000 0.497 441 F N 4.096 124.003 119.950 -0.071 0.000 2.594 441 F HA 0.596 5.124 4.527 0.002 0.000 0.335 441 F C -1.004 174.795 175.800 -0.000 0.000 1.058 441 F CA -1.583 56.414 58.000 -0.006 0.000 0.981 441 F CB 0.896 39.883 39.000 -0.023 0.000 1.289 441 F HN 0.555 nan 8.300 nan 0.000 0.490 442 Y N 1.898 122.241 120.300 0.071 0.000 2.367 442 Y HA 0.263 4.814 4.550 0.002 0.000 0.342 442 Y C -0.479 175.520 175.900 0.165 0.000 0.979 442 Y CA -0.706 57.387 58.100 -0.012 0.000 1.161 442 Y CB 0.511 39.017 38.460 0.076 0.000 1.155 442 Y HN 0.711 nan 8.280 nan 0.000 0.503 443 D N 6.580 126.688 120.400 -0.486 0.000 2.313 443 D HA 0.110 4.751 4.640 0.002 0.000 0.239 443 D C 0.966 176.924 176.300 -0.570 0.000 1.142 443 D CA 0.124 54.019 54.000 -0.176 0.000 0.847 443 D CB 0.963 41.705 40.800 -0.096 0.000 1.082 443 D HN 0.828 nan 8.370 nan 0.000 0.480 444 I N 3.381 123.813 120.570 -0.230 0.000 2.264 444 I HA -0.322 3.849 4.170 0.002 0.000 0.248 444 I C 1.845 177.941 176.117 -0.035 0.000 1.111 444 I CA 1.254 62.487 61.300 -0.111 0.000 1.382 444 I CB 0.094 38.300 38.000 0.344 0.000 1.060 444 I HN 0.339 nan 8.210 nan 0.000 0.418 445 K N 0.478 120.855 120.400 -0.038 0.000 2.242 445 K HA 0.114 4.435 4.320 0.002 0.000 0.200 445 K C 1.489 178.045 176.600 -0.073 0.000 1.050 445 K CA 0.983 57.234 56.287 -0.060 0.000 0.981 445 K CB -0.394 32.011 32.500 -0.158 0.000 0.795 445 K HN 0.221 nan 8.250 nan 0.000 0.477 446 L N -0.145 121.017 121.223 -0.103 0.000 2.638 446 L HA 0.361 4.702 4.340 0.002 0.000 0.232 446 L C 0.520 177.309 176.870 -0.135 0.000 1.099 446 L CA 0.015 54.804 54.840 -0.085 0.000 0.883 446 L CB 0.194 42.227 42.059 -0.044 0.000 1.136 446 L HN 0.457 nan 8.230 nan 0.000 0.492 447 G N 0.961 109.601 108.800 -0.266 0.000 2.592 447 G HA2 -0.210 3.751 3.960 0.002 0.000 0.684 447 G HA3 -0.210 3.751 3.960 0.002 0.000 0.684 447 G C -0.582 174.099 174.900 -0.364 0.000 1.291 447 G CA -0.771 44.184 45.100 -0.242 0.000 0.891 447 G HN 0.166 nan 8.290 nan 0.000 0.544 448 R N 0.588 120.992 120.500 -0.161 0.000 2.522 448 R HA 0.495 4.836 4.340 0.002 0.000 0.284 448 R C 0.942 176.645 176.300 -0.995 0.000 1.032 448 R CA 0.609 56.471 56.100 -0.396 0.000 1.049 448 R CB 0.144 30.383 30.300 -0.102 0.000 0.956 448 R HN 0.710 nan 8.270 nan 0.000 0.422 449 R N 3.097 122.748 120.500 -1.415 0.000 2.795 449 R HA 0.462 4.803 4.340 0.002 0.000 0.268 449 R C -1.180 174.419 176.300 -1.168 0.000 1.041 449 R CA -1.213 53.969 56.100 -1.530 0.000 0.927 449 R CB 1.445 31.146 30.300 -0.999 0.000 1.235 449 R HN 0.479 nan 8.270 nan 0.000 0.463 450 R N 0.962 121.095 120.500 -0.612 0.000 2.538 450 R HA 0.443 4.784 4.340 0.002 0.000 0.292 450 R C -1.474 174.767 176.300 -0.098 0.000 1.008 450 R CA -0.704 55.306 56.100 -0.149 0.000 0.896 450 R CB 2.325 32.641 30.300 0.027 0.000 1.187 450 R HN 0.523 nan 8.270 nan 0.000 0.440 451 V N 2.515 122.337 119.914 -0.153 0.000 2.628 451 V HA 0.542 4.663 4.120 0.002 0.000 0.306 451 V C -0.886 175.160 176.094 -0.080 0.000 1.045 451 V CA -0.415 61.770 62.300 -0.191 0.000 0.905 451 V CB 1.965 33.610 31.823 -0.297 0.000 0.997 451 V HN 0.941 nan 8.190 nan 0.000 0.436 452 E N 5.757 125.861 120.200 -0.161 0.000 2.969 452 E HA 0.469 4.820 4.350 0.002 0.000 0.213 452 E C -1.142 175.135 176.600 -0.539 0.000 1.107 452 E CA -0.384 55.876 56.400 -0.233 0.000 1.007 452 E CB 0.323 29.878 29.700 -0.241 0.000 1.326 452 E HN 0.758 nan 8.360 nan 0.000 0.432 453 H N -0.491 118.557 119.070 -0.036 0.000 2.851 453 H HA 0.074 4.632 4.556 0.002 0.000 0.372 453 H C 0.478 175.869 175.328 0.104 0.000 1.158 453 H CA -0.681 55.326 56.048 -0.068 0.000 1.159 453 H CB 1.712 31.437 29.762 -0.063 0.000 1.757 453 H HN 0.393 nan 8.280 nan 0.000 0.546 454 H N 2.078 121.247 119.070 0.164 0.000 2.289 454 H HA -0.194 4.363 4.556 0.002 0.000 0.296 454 H C 1.443 176.965 175.328 0.323 0.000 1.091 454 H CA 2.781 58.976 56.048 0.245 0.000 1.274 454 H CB 0.252 30.205 29.762 0.319 0.000 1.364 454 H HN 0.681 nan 8.280 nan 0.000 0.490 455 D N -1.274 119.422 120.400 0.493 0.000 2.218 455 D HA -0.190 4.451 4.640 0.002 0.000 0.204 455 D C 2.184 178.633 176.300 0.247 0.000 0.976 455 D CA 1.171 55.397 54.000 0.378 0.000 0.853 455 D CB -0.314 40.765 40.800 0.465 0.000 0.939 455 D HN 0.573 nan 8.370 nan 0.000 0.481 456 H N -0.483 118.710 119.070 0.206 0.000 2.363 456 H HA 0.023 4.581 4.556 0.002 0.000 0.301 456 H C 1.904 177.263 175.328 0.051 0.000 1.074 456 H CA 1.344 57.481 56.048 0.148 0.000 1.354 456 H CB 0.065 29.930 29.762 0.172 0.000 1.397 456 H HN 0.214 nan 8.280 nan 0.000 0.516 457 A N 0.623 123.469 122.820 0.044 0.000 1.908 457 A HA -0.136 4.185 4.320 0.002 0.000 0.218 457 A C 2.783 180.278 177.584 -0.149 0.000 1.181 457 A CA 1.705 53.706 52.037 -0.060 0.000 0.627 457 A CB -0.919 18.059 19.000 -0.036 0.000 0.818 457 A HN 0.293 nan 8.150 nan 0.000 0.445 458 V N -0.608 119.217 119.914 -0.149 0.000 2.261 458 V HA -0.229 3.892 4.120 0.002 0.000 0.246 458 V C 2.557 178.583 176.094 -0.114 0.000 1.047 458 V CA 2.065 64.289 62.300 -0.127 0.000 1.015 458 V CB -0.812 30.975 31.823 -0.060 0.000 0.642 458 V HN 0.374 nan 8.190 nan 0.000 0.446 459 V N 0.859 120.712 119.914 -0.102 0.000 2.358 459 V HA -0.194 3.928 4.120 0.002 0.000 0.246 459 V C 2.691 178.680 176.094 -0.175 0.000 1.047 459 V CA 2.222 64.469 62.300 -0.088 0.000 1.035 459 V CB -0.554 31.287 31.823 0.028 0.000 0.658 459 V HN 0.762 nan 8.190 nan 0.000 0.452 460 S N 0.632 116.113 115.700 -0.366 0.000 2.377 460 S HA -0.028 4.443 4.470 0.002 0.000 0.223 460 S C 2.142 176.620 174.600 -0.204 0.000 1.030 460 S CA 1.152 59.135 58.200 -0.362 0.000 0.970 460 S CB -0.801 62.034 63.200 -0.608 0.000 0.830 460 S HN 0.486 nan 8.310 nan 0.000 0.473 461 G N 2.340 111.027 108.800 -0.189 0.000 2.459 461 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 461 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 461 G C 1.536 176.330 174.900 -0.176 0.000 1.183 461 G CA 0.875 45.879 45.100 -0.160 0.000 0.776 461 G HN 0.559 nan 8.290 nan 0.000 0.552 462 R N -0.289 120.109 120.500 -0.169 0.000 2.094 462 R HA -0.122 4.220 4.340 0.002 0.000 0.239 462 R C 2.528 178.734 176.300 -0.157 0.000 1.137 462 R CA 1.885 57.886 56.100 -0.165 0.000 0.943 462 R CB -0.529 29.691 30.300 -0.133 0.000 0.850 462 R HN 0.354 nan 8.270 nan 0.000 0.433 463 L N 0.745 121.894 121.223 -0.123 0.000 2.017 463 L HA -0.086 4.255 4.340 0.002 0.000 0.208 463 L C 2.358 179.155 176.870 -0.122 0.000 1.073 463 L CA 2.231 57.019 54.840 -0.087 0.000 0.745 463 L CB -0.759 41.290 42.059 -0.018 0.000 0.894 463 L HN 0.312 nan 8.230 nan 0.000 0.432 464 A N -0.361 122.380 122.820 -0.132 0.000 1.883 464 A HA -0.137 4.184 4.320 0.002 0.000 0.217 464 A C 2.381 179.727 177.584 -0.396 0.000 1.186 464 A CA 1.835 53.755 52.037 -0.195 0.000 0.624 464 A CB -1.738 17.205 19.000 -0.094 0.000 0.822 464 A HN 0.550 nan 8.150 nan 0.000 0.444 465 G N -0.450 108.160 108.800 -0.317 0.000 2.491 465 G HA2 -0.294 3.667 3.960 0.002 0.000 0.218 465 G HA3 -0.294 3.667 3.960 0.002 0.000 0.218 465 G C 1.413 176.086 174.900 -0.378 0.000 1.180 465 G CA 1.160 46.038 45.100 -0.371 0.000 0.774 465 G HN 0.677 nan 8.290 nan 0.000 0.562 466 E N 0.449 120.481 120.200 -0.280 0.000 2.085 466 E HA -0.151 4.200 4.350 0.002 0.000 0.194 466 E C 2.406 178.869 176.600 -0.228 0.000 0.994 466 E CA 1.244 57.514 56.400 -0.217 0.000 0.801 466 E CB -0.228 29.386 29.700 -0.143 0.000 0.743 466 E HN 0.595 nan 8.360 nan 0.000 0.453 467 N N 0.129 118.658 118.700 -0.286 0.000 2.270 467 N HA -0.054 4.687 4.740 0.002 0.000 0.181 467 N C 1.721 176.888 175.510 -0.572 0.000 1.016 467 N CA 0.580 53.476 53.050 -0.257 0.000 0.870 467 N CB -0.009 38.464 38.487 -0.023 0.000 0.979 467 N HN 0.085 nan 8.380 nan 0.000 0.431 468 M N 0.268 119.243 119.600 -1.041 0.000 2.446 468 M HA -0.071 4.410 4.480 0.002 0.000 0.263 468 M C 1.101 177.254 176.300 -0.244 0.000 1.066 468 M CA 1.054 55.711 55.300 -1.073 0.000 1.087 468 M CB -0.211 31.956 32.600 -0.721 0.000 1.406 468 M HN 0.209 nan 8.290 nan 0.000 0.459 469 T N -3.756 110.678 114.554 -0.200 0.000 3.248 469 T HA 0.524 4.875 4.350 0.002 0.000 0.271 469 T C 1.063 175.750 174.700 -0.021 0.000 1.005 469 T CA 0.168 62.244 62.100 -0.040 0.000 0.902 469 T CB 0.340 69.135 68.868 -0.121 0.000 1.102 469 T HN 0.542 nan 8.240 nan 0.000 0.548 470 G N 0.713 109.511 108.800 -0.002 0.000 2.199 470 G HA2 -0.254 3.707 3.960 0.002 0.000 0.254 470 G HA3 -0.254 3.707 3.960 0.002 0.000 0.254 470 G C 1.255 176.177 174.900 0.036 0.000 0.982 470 G CA 0.097 45.227 45.100 0.049 0.000 0.632 470 G HN 1.117 nan 8.290 nan 0.000 0.529 471 A N 0.353 123.172 122.820 -0.002 0.000 2.024 471 A HA 0.473 4.794 4.320 0.002 0.000 0.220 471 A C 2.554 180.156 177.584 0.029 0.000 1.164 471 A CA 2.511 54.545 52.037 -0.005 0.000 0.643 471 A CB -0.724 18.253 19.000 -0.038 0.000 0.806 471 A HN 2.568 nan 8.150 nan 0.000 0.451 472 A N -1.188 121.678 122.820 0.077 0.000 2.822 472 A HA -0.204 4.117 4.320 0.002 0.000 0.287 472 A C 0.345 177.977 177.584 0.080 0.000 1.479 472 A CA 1.473 53.573 52.037 0.106 0.000 0.779 472 A CB -2.416 16.632 19.000 0.080 0.000 1.022 472 A HN 0.987 nan 8.150 nan 0.000 0.532 473 K N -0.186 120.260 120.400 0.076 0.000 2.182 473 K HA 0.723 5.044 4.320 0.002 0.000 0.262 473 K C -2.929 173.745 176.600 0.124 0.000 0.957 473 K CA -2.252 54.071 56.287 0.059 0.000 0.842 473 K CB 2.515 35.023 32.500 0.014 0.000 1.099 473 K HN 0.196 nan 8.250 nan 0.000 0.438 474 P HA -0.063 nan 4.420 nan 0.000 0.274 474 P C -0.840 176.648 177.300 0.313 0.000 1.231 474 P CA -0.335 62.917 63.100 0.255 0.000 0.790 474 P CB 0.359 32.216 31.700 0.261 0.000 0.951 475 Y N 2.288 122.726 120.300 0.230 0.000 2.810 475 Y HA -0.056 4.495 4.550 0.002 0.000 0.332 475 Y C 0.840 176.961 175.900 0.367 0.000 1.243 475 Y CA 0.713 58.934 58.100 0.202 0.000 1.537 475 Y CB 0.132 38.666 38.460 0.122 0.000 1.265 475 Y HN 0.529 nan 8.280 nan 0.000 0.572 476 W N 4.632 125.702 121.300 -0.384 0.000 5.233 476 W HA -0.014 4.647 4.660 0.002 0.000 0.164 476 W C -0.448 175.908 176.519 -0.272 0.000 1.120 476 W CA 0.169 57.396 57.345 -0.196 0.000 1.836 476 W CB -0.113 29.313 29.460 -0.055 0.000 0.544 476 W HN 0.606 nan 8.180 nan 0.000 1.083 477 H N 3.417 122.347 119.070 -0.234 0.000 2.848 477 H HA 0.154 4.711 4.556 0.002 0.000 0.317 477 H C 0.191 175.259 175.328 -0.433 0.000 1.046 477 H CA 0.934 56.825 56.048 -0.262 0.000 1.470 477 H CB 0.848 30.539 29.762 -0.117 0.000 1.483 477 H HN -0.217 nan 8.280 nan 0.000 0.548 478 Q N 3.268 122.636 119.800 -0.719 0.000 2.288 478 Q HA 0.130 4.471 4.340 0.002 0.000 0.254 478 Q C 0.182 176.072 176.000 -0.184 0.000 0.932 478 Q CA -0.285 55.310 55.803 -0.347 0.000 0.902 478 Q CB 1.390 30.007 28.738 -0.202 0.000 1.203 478 Q HN 0.872 nan 8.270 nan 0.000 0.415 479 S N 1.622 117.443 115.700 0.202 0.000 2.624 479 S HA 0.623 5.094 4.470 0.002 0.000 0.263 479 S C 0.193 174.911 174.600 0.196 0.000 1.287 479 S CA -0.566 57.793 58.200 0.264 0.000 0.990 479 S CB 0.685 64.166 63.200 0.468 0.000 0.950 479 S HN 0.549 nan 8.310 nan 0.000 0.561 480 M N -0.689 119.037 119.600 0.209 0.000 2.779 480 M HA 0.916 5.397 4.480 0.002 0.000 0.277 480 M C -0.992 175.448 176.300 0.233 0.000 1.284 480 M CA -1.103 54.264 55.300 0.111 0.000 0.801 480 M CB 0.627 33.249 32.600 0.036 0.000 1.712 480 M HN 0.774 nan 8.290 nan 0.000 0.453 481 F N -1.959 118.006 119.950 0.025 0.000 2.754 481 F HA 1.025 5.553 4.527 0.002 0.000 0.320 481 F C -2.030 173.872 175.800 0.170 0.000 1.156 481 F CA -1.216 56.785 58.000 0.002 0.000 0.950 481 F CB 0.909 39.459 39.000 -0.750 0.000 1.388 481 F HN 1.027 nan 8.300 nan 0.000 0.485 482 W N -0.136 121.229 121.300 0.107 0.000 3.042 482 W HA 0.830 5.492 4.660 0.003 0.000 0.342 482 W C -1.758 174.707 176.519 -0.090 0.000 1.240 482 W CA -1.137 56.146 57.345 -0.103 0.000 1.166 482 W CB 1.311 30.725 29.460 -0.078 0.000 1.469 482 W HN 0.820 nan 8.180 nan 0.000 0.579 483 S N 0.498 115.928 115.700 -0.450 0.000 2.565 483 S HA 0.485 4.956 4.470 0.002 0.000 0.269 483 S C -2.222 172.301 174.600 -0.130 0.000 1.153 483 S CA -0.681 57.315 58.200 -0.340 0.000 0.835 483 S CB 1.516 64.626 63.200 -0.150 0.000 1.122 483 S HN 0.578 nan 8.310 nan 0.000 0.462 484 D N 2.036 122.492 120.400 0.093 0.000 2.879 484 D HA 0.430 5.071 4.640 0.002 0.000 0.236 484 D C -1.173 175.249 176.300 0.204 0.000 1.171 484 D CA -0.307 53.800 54.000 0.179 0.000 0.868 484 D CB 1.816 42.762 40.800 0.245 0.000 1.598 484 D HN 0.446 nan 8.370 nan 0.000 0.497 485 L N 2.064 123.403 121.223 0.194 0.000 2.470 485 L HA 0.450 4.791 4.340 0.002 0.000 0.253 485 L C 0.672 177.606 176.870 0.107 0.000 1.163 485 L CA -0.455 54.485 54.840 0.166 0.000 0.932 485 L CB 1.113 43.285 42.059 0.189 0.000 1.213 485 L HN 0.676 nan 8.230 nan 0.000 0.485 486 G N 2.711 111.553 108.800 0.069 0.000 2.855 486 G HA2 -0.196 3.765 3.960 0.002 0.000 0.352 486 G HA3 -0.196 3.765 3.960 0.002 0.000 0.352 486 G C -2.046 172.857 174.900 0.004 0.000 1.415 486 G CA -0.319 44.772 45.100 -0.015 0.000 0.871 486 G HN 0.414 nan 8.290 nan 0.000 0.543 487 P HA 0.072 nan 4.420 nan 0.000 0.226 487 P C 0.607 177.948 177.300 0.068 0.000 1.153 487 P CA 1.599 64.704 63.100 0.008 0.000 0.777 487 P CB 0.137 31.828 31.700 -0.015 0.000 0.794 488 D N -0.758 119.688 120.400 0.077 0.000 2.360 488 D HA 0.073 4.714 4.640 0.002 0.000 0.210 488 D C 0.247 176.694 176.300 0.244 0.000 1.047 488 D CA 0.376 54.473 54.000 0.161 0.000 0.854 488 D CB 0.613 41.464 40.800 0.085 0.000 0.936 488 D HN 0.045 nan 8.370 nan 0.000 0.514 489 V N 0.850 120.856 119.914 0.155 0.000 2.325 489 V HA 0.677 4.798 4.120 0.002 0.000 0.280 489 V C 0.283 176.402 176.094 0.042 0.000 1.016 489 V CA -0.776 61.575 62.300 0.086 0.000 0.818 489 V CB 1.593 33.553 31.823 0.228 0.000 1.019 489 V HN 0.045 nan 8.190 nan 0.000 0.434 490 G N 4.413 113.179 108.800 -0.056 0.000 2.723 490 G HA2 0.725 4.687 3.960 0.002 0.000 0.295 490 G HA3 0.725 4.687 3.960 0.002 0.000 0.295 490 G C -1.427 173.462 174.900 -0.019 0.000 1.464 490 G CA -0.532 44.631 45.100 0.106 0.000 1.012 490 G HN 0.737 nan 8.290 nan 0.000 0.522 491 Y N -0.622 119.643 120.300 -0.058 0.000 2.597 491 Y HA 0.820 5.371 4.550 0.002 0.000 0.340 491 Y C -0.588 175.371 175.900 0.098 0.000 1.097 491 Y CA -1.408 56.644 58.100 -0.080 0.000 1.037 491 Y CB 1.425 39.845 38.460 -0.066 0.000 1.305 491 Y HN 0.484 nan 8.280 nan 0.000 0.463 492 E N 1.212 121.501 120.200 0.149 0.000 2.359 492 E HA 0.889 5.240 4.350 0.002 0.000 0.266 492 E C -1.474 175.071 176.600 -0.091 0.000 0.920 492 E CA -1.562 54.844 56.400 0.010 0.000 0.788 492 E CB 2.527 32.233 29.700 0.009 0.000 1.279 492 E HN 0.920 nan 8.360 nan 0.000 0.438 493 A N 1.496 124.073 122.820 -0.405 0.000 2.574 493 A HA 0.771 5.092 4.320 0.002 0.000 0.297 493 A C -1.601 175.669 177.584 -0.524 0.000 1.062 493 A CA -0.517 51.164 52.037 -0.593 0.000 0.686 493 A CB 1.187 19.486 19.000 -1.168 0.000 1.285 493 A HN 0.592 nan 8.150 nan 0.000 0.403 494 I N 0.782 121.165 120.570 -0.311 0.000 2.841 494 I HA 0.662 4.833 4.170 0.002 0.000 0.298 494 I C 0.429 176.489 176.117 -0.096 0.000 1.304 494 I CA 0.904 62.114 61.300 -0.151 0.000 1.019 494 I CB 2.132 40.079 38.000 -0.088 0.000 1.282 494 I HN 2.247 nan 8.210 nan 0.000 0.432 495 G N 5.331 114.123 108.800 -0.013 0.000 2.542 495 G HA2 -0.178 3.783 3.960 0.002 0.000 0.235 495 G HA3 -0.178 3.783 3.960 0.002 0.000 0.235 495 G C -1.115 173.789 174.900 0.006 0.000 1.286 495 G CA -0.415 44.693 45.100 0.013 0.000 0.904 495 G HN 0.635 nan 8.290 nan 0.000 0.577 496 L N 0.848 122.071 121.223 -0.001 0.000 2.385 496 L HA 0.514 4.855 4.340 0.002 0.000 0.285 496 L C 0.661 177.461 176.870 -0.116 0.000 1.125 496 L CA -0.315 54.525 54.840 0.001 0.000 0.890 496 L CB 0.505 42.589 42.059 0.042 0.000 1.251 496 L HN 0.486 nan 8.230 nan 0.000 0.445 497 V N 3.463 123.273 119.914 -0.174 0.000 2.311 497 V HA 0.487 4.608 4.120 0.002 0.000 0.275 497 V C -0.380 175.628 176.094 -0.144 0.000 1.022 497 V CA -0.420 61.557 62.300 -0.539 0.000 0.830 497 V CB 1.476 33.023 31.823 -0.460 0.000 1.012 497 V HN 0.618 nan 8.190 nan 0.000 0.452 498 D N 2.771 123.147 120.400 -0.040 0.000 2.688 498 D HA 0.112 4.753 4.640 0.002 0.000 0.210 498 D C 0.891 177.358 176.300 0.279 0.000 1.333 498 D CA -0.030 54.054 54.000 0.140 0.000 0.920 498 D CB 2.358 43.231 40.800 0.122 0.000 1.554 498 D HN 0.436 nan 8.370 nan 0.000 0.579 499 S N 1.167 116.981 115.700 0.191 0.000 2.500 499 S HA -0.155 4.317 4.470 0.002 0.000 0.239 499 S C 1.658 176.302 174.600 0.073 0.000 0.989 499 S CA 1.085 59.360 58.200 0.124 0.000 0.951 499 S CB -0.247 62.962 63.200 0.015 0.000 0.759 499 S HN 0.396 nan 8.310 nan 0.000 0.523 500 S N 0.672 116.423 115.700 0.085 0.000 2.607 500 S HA 0.250 4.721 4.470 0.002 0.000 0.224 500 S C 0.455 175.099 174.600 0.074 0.000 0.969 500 S CA -0.376 57.859 58.200 0.059 0.000 0.927 500 S CB -0.607 62.621 63.200 0.047 0.000 0.772 500 S HN 0.517 nan 8.310 nan 0.000 0.533 501 L N 2.154 123.454 121.223 0.128 0.000 2.344 501 L HA 0.516 4.857 4.340 0.002 0.000 0.272 501 L C -2.357 174.535 176.870 0.037 0.000 1.035 501 L CA -2.988 51.927 54.840 0.125 0.000 0.807 501 L CB 1.171 43.375 42.059 0.241 0.000 1.237 501 L HN -0.032 nan 8.230 nan 0.000 0.442 502 P HA 0.067 nan 4.420 nan 0.000 0.266 502 P C -0.798 176.435 177.300 -0.113 0.000 1.195 502 P CA -0.076 63.004 63.100 -0.034 0.000 0.768 502 P CB 0.574 32.273 31.700 -0.002 0.000 0.838 503 T N -0.920 113.532 114.554 -0.171 0.000 2.900 503 T HA 0.590 4.941 4.350 0.002 0.000 0.295 503 T C -0.766 173.876 174.700 -0.098 0.000 1.044 503 T CA -0.783 61.149 62.100 -0.280 0.000 0.995 503 T CB 1.159 69.661 68.868 -0.611 0.000 1.072 503 T HN 0.091 nan 8.240 nan 0.000 0.473 504 V N 1.507 121.412 119.914 -0.016 0.000 2.483 504 V HA 0.806 4.927 4.120 0.002 0.000 0.297 504 V C 0.581 176.728 176.094 0.089 0.000 1.027 504 V CA -0.584 61.764 62.300 0.081 0.000 0.855 504 V CB 1.613 33.521 31.823 0.141 0.000 0.995 504 V HN 1.305 nan 8.190 nan 0.000 0.424 505 G N 3.031 111.873 108.800 0.070 0.000 2.452 505 G HA2 0.676 4.637 3.960 0.002 0.000 0.324 505 G HA3 0.676 4.637 3.960 0.002 0.000 0.324 505 G C -1.281 173.618 174.900 -0.002 0.000 1.214 505 G CA -0.575 44.519 45.100 -0.009 0.000 0.947 505 G HN 0.575 nan 8.290 nan 0.000 0.478 506 V N 1.796 121.523 119.914 -0.312 0.000 2.483 506 V HA 0.561 4.683 4.120 0.002 0.000 0.297 506 V C -1.071 174.795 176.094 -0.380 0.000 1.027 506 V CA -0.681 61.543 62.300 -0.127 0.000 0.855 506 V CB 0.949 32.769 31.823 -0.005 0.000 0.995 506 V HN 0.599 nan 8.190 nan 0.000 0.424 507 F N 2.004 121.954 119.950 0.000 0.000 2.561 507 F HA 0.825 5.353 4.527 0.001 0.000 0.321 507 F C 0.714 176.511 175.800 -0.005 0.000 1.065 507 F CA -0.718 57.280 58.000 -0.003 0.000 0.934 507 F CB 1.761 40.760 39.000 -0.001 0.000 1.215 507 F HN 0.591 nan 8.300 nan 0.000 0.471 508 A N 2.275 125.194 122.820 0.165 0.000 2.406 508 A HA 0.216 4.537 4.320 0.002 0.000 0.243 508 A C 1.488 179.117 177.584 0.075 0.000 1.082 508 A CA -0.276 51.819 52.037 0.096 0.000 0.786 508 A CB 0.405 19.449 19.000 0.073 0.000 1.029 508 A HN 0.957 nan 8.150 nan 0.000 0.495 509 K N 0.579 121.008 120.400 0.048 0.000 1.984 509 K HA 0.206 4.527 4.320 0.002 0.000 0.209 509 K C 0.634 177.246 176.600 0.020 0.000 1.046 509 K CA 1.599 57.901 56.287 0.025 0.000 0.934 509 K CB -0.285 32.229 32.500 0.023 0.000 0.717 509 K HN 1.768 nan 8.250 nan 0.000 0.438 537 A N 1.680 124.495 122.820 -0.008 0.000 2.511 537 A HA 0.339 4.660 4.320 0.002 0.000 0.242 537 A C 0.540 178.113 177.584 -0.019 0.000 1.069 537 A CA 0.555 52.587 52.037 -0.009 0.000 0.763 537 A CB 0.669 19.666 19.000 -0.006 0.000 1.001 537 A HN 0.289 nan 8.150 nan 0.000 0.498 538 S N 1.573 117.263 115.700 -0.018 0.000 2.575 538 S HA 0.056 4.528 4.470 0.002 0.000 0.295 538 S C 0.108 174.689 174.600 -0.032 0.000 1.267 538 S CA 0.310 58.498 58.200 -0.020 0.000 1.074 538 S CB -0.314 62.877 63.200 -0.016 0.000 0.829 538 S HN 0.598 nan 8.310 nan 0.000 0.497 539 E N 4.681 124.874 120.200 -0.012 0.000 2.489 539 E HA 0.280 4.631 4.350 0.002 0.000 0.232 539 E C -0.732 175.874 176.600 0.011 0.000 0.990 539 E CA -0.589 55.827 56.400 0.027 0.000 0.768 539 E CB 0.628 30.391 29.700 0.105 0.000 1.270 539 E HN 0.447 nan 8.360 nan 0.000 0.423 540 I N 1.575 122.140 120.570 -0.008 0.000 2.499 540 I HA 0.331 4.502 4.170 0.002 0.000 0.296 540 I C 0.603 176.697 176.117 -0.039 0.000 0.992 540 I CA -0.394 60.887 61.300 -0.032 0.000 1.297 540 I CB 1.565 39.557 38.000 -0.013 0.000 1.410 540 I HN 0.241 nan 8.210 nan 0.000 0.507 541 T N 6.164 120.674 114.554 -0.074 0.000 2.893 541 T HA 0.632 4.983 4.350 0.002 0.000 0.293 541 T C -0.194 174.513 174.700 0.012 0.000 1.027 541 T CA -0.380 61.702 62.100 -0.029 0.000 0.988 541 T CB 1.787 70.552 68.868 -0.171 0.000 1.043 541 T HN 0.229 nan 8.240 nan 0.000 0.461 542 I N 4.122 124.731 120.570 0.065 0.000 2.339 542 I HA 0.334 4.505 4.170 0.002 0.000 0.290 542 I C -1.876 174.274 176.117 0.056 0.000 0.994 542 I CA -2.226 59.103 61.300 0.048 0.000 1.191 542 I CB 1.649 39.681 38.000 0.052 0.000 1.343 542 I HN 0.413 nan 8.210 nan 0.000 0.458 558 D N 1.194 121.302 120.400 -0.486 0.000 2.483 558 D HA 0.162 4.804 4.640 0.002 0.000 0.220 558 D C -0.736 175.163 176.300 -0.668 0.000 1.173 558 D CA -0.296 53.532 54.000 -0.288 0.000 0.964 558 D CB -0.615 40.125 40.800 -0.101 0.000 1.046 558 D HN 0.171 nan 8.370 nan 0.000 0.517 559 Y N 1.132 120.953 120.300 -0.797 0.000 2.801 559 Y HA 0.263 4.814 4.550 0.002 0.000 0.340 559 Y C 2.056 177.379 175.900 -0.961 0.000 1.088 559 Y CA -0.674 56.679 58.100 -1.245 0.000 1.444 559 Y CB 0.870 38.277 38.460 -1.755 0.000 1.251 559 Y HN 0.450 nan 8.280 nan 0.000 0.522 560 G N 0.593 109.250 108.800 -0.238 0.000 2.422 560 G HA2 -0.186 3.775 3.960 0.002 0.000 0.218 560 G HA3 -0.186 3.775 3.960 0.002 0.000 0.218 560 G C 0.478 175.533 174.900 0.258 0.000 1.146 560 G CA 0.507 45.694 45.100 0.145 0.000 0.769 560 G HN 0.275 nan 8.290 nan 0.000 0.547 561 K N -0.920 119.680 120.400 0.333 0.000 2.565 561 K HA 0.545 4.867 4.320 0.002 0.000 0.251 561 K C -0.786 175.946 176.600 0.219 0.000 0.956 561 K CA -0.102 56.337 56.287 0.254 0.000 0.809 561 K CB 1.459 34.028 32.500 0.116 0.000 1.267 561 K HN 0.294 nan 8.250 nan 0.000 0.438 562 G N 0.940 109.696 108.800 -0.074 0.000 2.428 562 G HA2 0.429 4.390 3.960 0.002 0.000 0.304 562 G HA3 0.429 4.390 3.960 0.002 0.000 0.304 562 G C -2.097 172.404 174.900 -0.666 0.000 1.303 562 G CA -0.380 44.316 45.100 -0.672 0.000 0.825 562 G HN 0.470 nan 8.290 nan 0.000 0.484 563 V N -0.294 119.099 119.914 -0.868 0.000 2.709 563 V HA 0.783 4.905 4.120 0.002 0.000 0.308 563 V C -1.380 174.139 176.094 -0.959 0.000 1.062 563 V CA -0.851 60.901 62.300 -0.912 0.000 0.901 563 V CB 1.526 32.625 31.823 -1.206 0.000 1.003 563 V HN 0.666 nan 8.190 nan 0.000 0.425 564 I N 7.262 127.360 120.570 -0.786 0.000 2.382 564 I HA 0.485 4.656 4.170 0.002 0.000 0.286 564 I C -0.725 175.102 176.117 -0.482 0.000 1.002 564 I CA 0.029 61.012 61.300 -0.528 0.000 1.135 564 I CB 1.503 39.331 38.000 -0.285 0.000 1.288 564 I HN 0.421 nan 8.210 nan 0.000 0.448 565 F N 5.582 125.435 119.950 -0.163 0.000 2.410 565 F HA 0.457 4.986 4.527 0.002 0.000 0.349 565 F C -0.322 175.425 175.800 -0.088 0.000 1.117 565 F CA -0.504 57.461 58.000 -0.057 0.000 1.104 565 F CB 0.677 39.629 39.000 -0.080 0.000 1.122 565 F HN 0.255 nan 8.300 nan 0.000 0.483 566 Y N 3.815 124.184 120.300 0.115 0.000 2.328 566 Y HA 0.515 5.066 4.550 0.002 0.000 0.337 566 Y C -0.476 175.479 175.900 0.091 0.000 1.008 566 Y CA -0.909 57.236 58.100 0.075 0.000 1.129 566 Y CB 0.866 39.352 38.460 0.043 0.000 1.185 566 Y HN 0.281 nan 8.280 nan 0.000 0.476 567 L N 3.947 125.269 121.223 0.166 0.000 2.333 567 L HA 0.678 5.019 4.340 0.002 0.000 0.269 567 L C -0.459 176.470 176.870 0.099 0.000 1.010 567 L CA -1.369 53.541 54.840 0.117 0.000 0.818 567 L CB 1.926 44.027 42.059 0.069 0.000 1.306 567 L HN 0.651 nan 8.230 nan 0.000 0.430 568 R N 1.152 121.700 120.500 0.080 0.000 2.579 568 R HA 0.293 4.634 4.340 0.002 0.000 0.260 568 R C -1.428 174.901 176.300 0.048 0.000 1.103 568 R CA -0.450 55.687 56.100 0.062 0.000 0.942 568 R CB 1.166 31.506 30.300 0.067 0.000 1.251 568 R HN 0.714 nan 8.270 nan 0.000 0.450 569 D N 4.769 125.191 120.400 0.037 0.000 2.689 569 D HA -0.197 4.444 4.640 0.002 0.000 0.237 569 D C -0.363 175.950 176.300 0.022 0.000 1.148 569 D CA 1.768 55.785 54.000 0.028 0.000 0.656 569 D CB -0.613 40.204 40.800 0.029 0.000 1.050 569 D HN 0.850 nan 8.370 nan 0.000 0.426 570 K N -4.035 116.378 120.400 0.022 0.000 2.960 570 K HA -0.242 4.079 4.320 0.002 0.000 0.259 570 K C -0.338 176.273 176.600 0.020 0.000 1.025 570 K CA 0.921 57.217 56.287 0.015 0.000 0.756 570 K CB -1.754 30.747 32.500 0.002 0.000 1.221 570 K HN 0.285 nan 8.250 nan 0.000 0.483 571 V N 0.976 120.913 119.914 0.039 0.000 2.876 571 V HA 0.281 4.402 4.120 0.002 0.000 0.312 571 V C 0.005 176.157 176.094 0.096 0.000 1.085 571 V CA -1.046 61.287 62.300 0.055 0.000 0.945 571 V CB 2.241 34.081 31.823 0.028 0.000 1.017 571 V HN 0.163 nan 8.190 nan 0.000 0.428 572 V N 5.734 125.735 119.914 0.146 0.000 2.479 572 V HA 0.079 4.201 4.120 0.002 0.000 0.281 572 V C 0.981 177.159 176.094 0.140 0.000 1.031 572 V CA 0.720 63.122 62.300 0.171 0.000 1.038 572 V CB 1.024 32.976 31.823 0.216 0.000 0.981 572 V HN 0.834 nan 8.190 nan 0.000 0.478 573 V N 1.789 121.787 119.914 0.139 0.000 3.605 573 V HA 0.696 4.817 4.120 0.002 0.000 0.284 573 V C 0.702 176.850 176.094 0.090 0.000 1.386 573 V CA 0.685 63.043 62.300 0.096 0.000 1.053 573 V CB 0.235 32.106 31.823 0.080 0.000 0.857 573 V HN 0.886 nan 8.190 nan 0.000 0.436 574 G N -0.070 108.816 108.800 0.143 0.000 2.742 574 G HA2 0.730 4.691 3.960 0.002 0.000 0.296 574 G HA3 0.730 4.691 3.960 0.002 0.000 0.296 574 G C -1.774 173.224 174.900 0.163 0.000 1.436 574 G CA -0.640 44.495 45.100 0.058 0.000 0.928 574 G HN 0.163 nan 8.290 nan 0.000 0.520 575 I N 0.675 121.250 120.570 0.008 0.000 2.656 575 I HA 0.407 4.578 4.170 0.002 0.000 0.292 575 I C -0.710 175.338 176.117 -0.115 0.000 1.144 575 I CA -1.077 60.216 61.300 -0.011 0.000 1.038 575 I CB 2.681 40.627 38.000 -0.090 0.000 1.244 575 I HN 0.236 nan 8.210 nan 0.000 0.420 576 V N 6.775 126.658 119.914 -0.051 0.000 2.417 576 V HA 0.444 4.566 4.120 0.002 0.000 0.291 576 V C -0.220 175.773 176.094 -0.167 0.000 1.024 576 V CA -0.531 61.745 62.300 -0.040 0.000 0.861 576 V CB 1.912 33.817 31.823 0.136 0.000 0.985 576 V HN 0.427 nan 8.190 nan 0.000 0.436 577 L N 4.997 126.153 121.223 -0.112 0.000 2.276 577 L HA 0.414 4.755 4.340 0.002 0.000 0.286 577 L C -0.510 176.334 176.870 -0.044 0.000 1.024 577 L CA -0.128 54.590 54.840 -0.202 0.000 0.826 577 L CB 1.003 42.946 42.059 -0.194 0.000 1.211 577 L HN 0.655 nan 8.230 nan 0.000 0.422 578 W N 6.082 127.207 121.300 -0.293 0.000 2.283 578 W HA 0.152 4.814 4.660 0.004 0.000 0.317 578 W C 0.166 176.547 176.519 -0.231 0.000 1.042 578 W CA -0.393 56.857 57.345 -0.159 0.000 1.348 578 W CB 1.027 30.426 29.460 -0.101 0.000 1.216 578 W HN 0.715 nan 8.180 nan 0.000 0.404 579 N N 3.389 121.701 118.700 -0.648 0.000 2.708 579 N HA -0.213 4.528 4.740 0.002 0.000 0.249 579 N C -0.928 173.995 175.510 -0.977 0.000 1.097 579 N CA 0.906 53.470 53.050 -0.809 0.000 0.710 579 N CB -1.580 36.756 38.487 -0.250 0.000 1.032 579 N HN 0.138 nan 8.380 nan 0.000 0.551 580 V N 1.303 120.642 119.914 -0.958 0.000 2.378 580 V HA 0.525 4.647 4.120 0.002 0.000 0.288 580 V C 0.059 175.781 176.094 -0.620 0.000 1.016 580 V CA -0.511 61.434 62.300 -0.590 0.000 0.840 580 V CB 0.880 32.550 31.823 -0.254 0.000 0.994 580 V HN 0.071 nan 8.190 nan 0.000 0.431 581 F N 3.495 123.457 119.950 0.020 0.000 2.522 581 F HA 0.556 5.085 4.527 0.004 0.000 0.324 581 F C 0.923 176.725 175.800 0.003 0.000 1.077 581 F CA -0.847 57.149 58.000 -0.006 0.000 0.944 581 F CB 1.626 40.609 39.000 -0.028 0.000 1.175 581 F HN 0.548 nan 8.300 nan 0.000 0.468 582 N N 1.374 120.172 118.700 0.163 0.000 2.815 582 N HA -0.176 4.565 4.740 0.002 0.000 0.249 582 N C 0.116 175.665 175.510 0.066 0.000 1.114 582 N CA 0.319 53.415 53.050 0.077 0.000 0.717 582 N CB -0.787 37.735 38.487 0.059 0.000 1.074 582 N HN 0.612 nan 8.380 nan 0.000 0.555 583 R N -0.745 119.814 120.500 0.099 0.000 2.549 583 R HA 0.241 4.582 4.340 0.002 0.000 0.361 583 R C 1.694 178.100 176.300 0.177 0.000 0.969 583 R CA -0.381 55.796 56.100 0.128 0.000 1.158 583 R CB -0.052 30.427 30.300 0.298 0.000 1.456 583 R HN 0.152 nan 8.270 nan 0.000 0.540 584 M N 2.615 122.283 119.600 0.114 0.000 2.106 584 M HA -0.038 4.443 4.480 0.002 0.000 0.259 584 M C -1.140 175.207 176.300 0.079 0.000 1.068 584 M CA 1.875 57.231 55.300 0.093 0.000 1.100 584 M CB -0.913 31.712 32.600 0.041 0.000 1.351 584 M HN -0.146 nan 8.290 nan 0.000 0.404 585 P HA -0.097 nan 4.420 nan 0.000 0.218 585 P C 1.596 178.906 177.300 0.016 0.000 1.148 585 P CA 1.496 64.614 63.100 0.030 0.000 0.822 585 P CB -0.269 31.440 31.700 0.015 0.000 0.784 586 I N -0.470 120.090 120.570 -0.017 0.000 2.179 586 I HA -0.248 3.924 4.170 0.002 0.000 0.242 586 I C 2.419 178.584 176.117 0.080 0.000 1.088 586 I CA 1.520 62.758 61.300 -0.102 0.000 1.357 586 I CB -0.980 36.740 38.000 -0.466 0.000 1.051 586 I HN -0.098 nan 8.210 nan 0.000 0.409 587 A N 0.725 123.722 122.820 0.297 0.000 1.892 587 A HA -0.285 4.036 4.320 0.002 0.000 0.218 587 A C 2.460 180.138 177.584 0.156 0.000 1.188 587 A CA 2.080 54.327 52.037 0.350 0.000 0.631 587 A CB -0.743 18.398 19.000 0.236 0.000 0.822 587 A HN 0.365 nan 8.150 nan 0.000 0.447 588 R N -0.304 120.240 120.500 0.074 0.000 2.081 588 R HA -0.154 4.187 4.340 0.002 0.000 0.235 588 R C 2.317 178.619 176.300 0.003 0.000 1.131 588 R CA 1.894 57.993 56.100 -0.002 0.000 0.960 588 R CB -0.239 30.040 30.300 -0.035 0.000 0.856 588 R HN 0.588 nan 8.270 nan 0.000 0.436 589 K N 0.472 120.891 120.400 0.031 0.000 2.057 589 K HA -0.102 4.219 4.320 0.002 0.000 0.206 589 K C 2.038 178.677 176.600 0.065 0.000 1.050 589 K CA 1.393 57.700 56.287 0.033 0.000 0.935 589 K CB -0.084 32.434 32.500 0.029 0.000 0.715 589 K HN 0.177 nan 8.250 nan 0.000 0.439 590 I N 1.406 122.044 120.570 0.112 0.000 2.163 590 I HA -0.319 3.852 4.170 0.002 0.000 0.243 590 I C 2.127 178.336 176.117 0.152 0.000 1.085 590 I CA 0.894 62.303 61.300 0.182 0.000 1.347 590 I CB -0.285 37.849 38.000 0.223 0.000 1.044 590 I HN 0.207 nan 8.210 nan 0.000 0.408 591 I N 0.862 121.491 120.570 0.098 0.000 2.226 591 I HA -0.290 3.882 4.170 0.002 0.000 0.245 591 I C 2.524 178.627 176.117 -0.024 0.000 1.100 591 I CA 1.592 62.917 61.300 0.042 0.000 1.374 591 I CB -1.314 36.686 38.000 -0.001 0.000 1.057 591 I HN 0.334 nan 8.210 nan 0.000 0.413 592 K N 0.898 121.264 120.400 -0.056 0.000 2.026 592 K HA -0.208 4.113 4.320 0.002 0.000 0.208 592 K C 1.479 178.050 176.600 -0.048 0.000 1.048 592 K CA 1.786 58.003 56.287 -0.116 0.000 0.929 592 K CB -0.018 32.423 32.500 -0.099 0.000 0.713 592 K HN 0.182 nan 8.250 nan 0.000 0.439 593 D N -0.339 120.064 120.400 0.005 0.000 2.312 593 D HA -0.000 4.641 4.640 0.002 0.000 0.211 593 D C 0.869 177.165 176.300 -0.005 0.000 0.964 593 D CA 1.108 55.117 54.000 0.014 0.000 0.877 593 D CB -0.069 40.748 40.800 0.028 0.000 0.924 593 D HN 0.547 nan 8.370 nan 0.000 0.515 594 G N 1.812 110.611 108.800 -0.003 0.000 2.283 594 G HA2 -0.357 3.604 3.960 0.002 0.000 0.280 594 G HA3 -0.357 3.604 3.960 0.002 0.000 0.280 594 G C 0.166 175.015 174.900 -0.084 0.000 1.029 594 G CA 0.560 45.648 45.100 -0.019 0.000 0.840 594 G HN 0.411 nan 8.290 nan 0.000 0.505 595 E N -0.310 119.786 120.200 -0.173 0.000 2.398 595 E HA 0.250 4.601 4.350 0.002 0.000 0.263 595 E C 0.543 176.849 176.600 -0.490 0.000 1.046 595 E CA -0.171 56.013 56.400 -0.359 0.000 0.908 595 E CB 0.249 29.644 29.700 -0.509 0.000 0.963 595 E HN 0.501 nan 8.360 nan 0.000 0.431 596 Q N 2.897 122.498 119.800 -0.332 0.000 2.441 596 Q HA 0.139 4.480 4.340 0.002 0.000 0.234 596 Q C -1.214 174.632 176.000 -0.257 0.000 1.078 596 Q CA -0.303 55.359 55.803 -0.235 0.000 0.907 596 Q CB 0.528 29.201 28.738 -0.109 0.000 1.269 596 Q HN 0.449 nan 8.270 nan 0.000 0.502 597 H N 1.335 120.364 119.070 -0.069 0.000 2.899 597 H HA -0.003 4.554 4.556 0.002 0.000 0.303 597 H C 0.752 176.031 175.328 -0.081 0.000 1.042 597 H CA -0.115 55.880 56.048 -0.087 0.000 1.479 597 H CB 0.883 30.558 29.762 -0.144 0.000 1.493 597 H HN 0.535 nan 8.280 nan 0.000 0.534 598 E N 1.379 121.597 120.200 0.030 0.000 2.204 598 E HA -0.145 4.207 4.350 0.002 0.000 0.195 598 E C -0.089 176.509 176.600 -0.003 0.000 0.990 598 E CA 1.144 57.546 56.400 0.003 0.000 0.821 598 E CB 0.336 30.033 29.700 -0.006 0.000 0.750 598 E HN 0.591 nan 8.360 nan 0.000 0.477 599 D N -0.947 119.451 120.400 -0.003 0.000 2.354 599 D HA 0.100 4.741 4.640 0.002 0.000 0.230 599 D C 0.549 176.797 176.300 -0.088 0.000 1.361 599 D CA -0.164 53.814 54.000 -0.036 0.000 0.992 599 D CB 0.490 41.274 40.800 -0.025 0.000 1.409 599 D HN -0.110 nan 8.370 nan 0.000 0.573 600 L N 2.670 123.802 121.223 -0.151 0.000 2.275 600 L HA -0.042 4.299 4.340 0.002 0.000 0.215 600 L C 1.941 178.755 176.870 -0.093 0.000 1.119 600 L CA 0.531 55.190 54.840 -0.301 0.000 0.790 600 L CB -0.179 41.604 42.059 -0.460 0.000 0.919 600 L HN 0.320 nan 8.230 nan 0.000 0.443 601 N N 0.043 118.729 118.700 -0.023 0.000 2.244 601 N HA -0.190 4.551 4.740 0.002 0.000 0.183 601 N C 1.802 177.316 175.510 0.007 0.000 1.016 601 N CA 1.064 54.130 53.050 0.026 0.000 0.866 601 N CB 0.176 38.672 38.487 0.014 0.000 0.980 601 N HN 0.159 nan 8.380 nan 0.000 0.430 602 E N -0.262 119.921 120.200 -0.029 0.000 2.152 602 E HA -0.035 4.316 4.350 0.002 0.000 0.192 602 E C 2.013 178.596 176.600 -0.029 0.000 0.983 602 E CA 0.479 56.853 56.400 -0.043 0.000 0.818 602 E CB -0.217 29.459 29.700 -0.041 0.000 0.758 602 E HN 0.236 nan 8.360 nan 0.000 0.467 603 V N 1.522 121.408 119.914 -0.048 0.000 2.427 603 V HA -0.187 3.934 4.120 0.002 0.000 0.248 603 V C 2.396 178.649 176.094 0.265 0.000 1.051 603 V CA 1.676 63.960 62.300 -0.028 0.000 1.048 603 V CB -0.776 30.831 31.823 -0.360 0.000 0.666 603 V HN 0.213 nan 8.190 nan 0.000 0.456 604 A N -0.349 122.666 122.820 0.325 0.000 2.015 604 A HA -0.181 4.140 4.320 0.002 0.000 0.219 604 A C 2.189 179.973 177.584 0.333 0.000 1.163 604 A CA 1.608 53.921 52.037 0.459 0.000 0.646 604 A CB -0.408 18.762 19.000 0.283 0.000 0.806 604 A HN 0.454 nan 8.150 nan 0.000 0.448 605 K N 0.035 120.526 120.400 0.151 0.000 2.152 605 K HA -0.043 4.278 4.320 0.002 0.000 0.206 605 K C 1.511 178.167 176.600 0.093 0.000 1.048 605 K CA 1.090 57.401 56.287 0.041 0.000 0.933 605 K CB -0.479 31.873 32.500 -0.246 0.000 0.721 605 K HN 0.555 nan 8.250 nan 0.000 0.447 606 L N -0.752 120.477 121.223 0.010 0.000 2.353 606 L HA -0.097 4.244 4.340 0.002 0.000 0.220 606 L C 0.874 177.536 176.870 -0.347 0.000 1.133 606 L CA 0.748 55.469 54.840 -0.198 0.000 0.798 606 L CB -0.194 41.652 42.059 -0.356 0.000 0.922 606 L HN 0.105 nan 8.230 nan 0.000 0.445 607 F N -0.944 119.048 119.950 0.069 0.000 2.647 607 F HA 0.192 4.720 4.527 0.001 0.000 0.300 607 F C 1.060 176.880 175.800 0.032 0.000 1.106 607 F CA -0.446 57.569 58.000 0.026 0.000 1.313 607 F CB -0.300 38.684 39.000 -0.028 0.000 1.007 607 F HN 0.040 nan 8.300 nan 0.000 0.536 608 N N 1.194 120.019 118.700 0.208 0.000 2.714 608 N HA -0.197 4.544 4.740 0.002 0.000 0.250 608 N C -0.806 174.748 175.510 0.073 0.000 1.117 608 N CA 0.320 53.437 53.050 0.112 0.000 0.719 608 N CB -1.064 37.439 38.487 0.027 0.000 1.081 608 N HN 0.042 nan 8.380 nan 0.000 0.557 609 I N 2.218 122.920 120.570 0.220 0.000 2.269 609 I HA 0.277 4.448 4.170 0.002 0.000 0.293 609 I C 0.819 177.124 176.117 0.313 0.000 1.106 609 I CA 0.220 61.614 61.300 0.156 0.000 1.248 609 I CB -0.893 37.157 38.000 0.084 0.000 1.444 609 I HN 0.457 nan 8.210 nan 0.000 0.497 610 H N 0.000 119.096 119.070 0.043 0.000 2.539 610 H HA 0.000 4.558 4.556 0.003 0.000 0.296 610 H CA 0.000 56.070 56.048 0.037 0.000 1.023 610 H CB 0.000 29.782 29.762 0.034 0.000 1.292 610 H HN 0.000 nan 8.280 nan 0.000 0.496