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 3e5a_1_A DATA FIRST_RESID 125 DATA SEQUENCE KRQWALEDFE IGRPLGKGKF GNVYLAREKQ SKFILALKVL FKAQLEKAGV DATA SEQUENCE EHQLRREVEI QSHLRHPNIL RLYGYFHDAT RVYLILEYAP LGTVYRELQK DATA SEQUENCE LSKFDEQRTA TYITELANAL SYCHSKRVIH RDIKPENLLL GSAGELKIAD DATA SEQUENCE FGWSVHAPSS RRTXLCGTLD YLPPEMIEGR MHDEKVDLWS LGVLCYEFLV DATA SEQUENCE GKPPFEANTY QETYKRISRV EFTFPDFVTE GARDLISRLL KHNPSQRPML DATA SEQUENCE REVLEHPWIT ANSSK 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 125 K HA 0.000 nan 4.320 nan 0.000 0.191 125 K C 0.000 176.522 176.600 -0.131 0.000 0.988 125 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 125 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 126 R N 2.331 122.728 120.500 -0.172 0.000 2.484 126 R HA 0.013 4.355 4.340 0.003 0.000 0.293 126 R C -0.598 175.526 176.300 -0.292 0.000 1.023 126 R CA 0.363 56.333 56.100 -0.217 0.000 1.037 126 R CB 0.506 30.659 30.300 -0.245 0.000 0.951 126 R HN 0.355 nan 8.270 nan 0.000 0.418 127 Q N 3.560 123.209 119.800 -0.252 0.000 2.226 127 Q HA 0.120 4.463 4.340 0.003 0.000 0.256 127 Q C -0.571 175.247 176.000 -0.303 0.000 0.962 127 Q CA -0.419 55.226 55.803 -0.263 0.000 0.887 127 Q CB 0.990 29.646 28.738 -0.135 0.000 1.282 127 Q HN 0.515 nan 8.270 nan 0.000 0.449 128 W N 0.689 121.821 121.300 -0.281 0.000 2.148 128 W HA 0.356 5.018 4.660 0.003 0.000 0.347 128 W C 0.287 176.405 176.519 -0.668 0.000 1.288 128 W CA -0.118 56.916 57.345 -0.518 0.000 1.252 128 W CB 0.568 29.603 29.460 -0.708 0.000 1.156 128 W HN 0.574 nan 8.180 nan 0.000 0.580 129 A N 2.109 124.663 122.820 -0.443 0.000 2.515 129 A HA 0.440 4.762 4.320 0.003 0.000 0.298 129 A C 0.048 177.423 177.584 -0.349 0.000 1.059 129 A CA -0.774 51.040 52.037 -0.371 0.000 0.698 129 A CB 1.375 20.265 19.000 -0.183 0.000 1.289 129 A HN 0.685 nan 8.150 nan 0.000 0.404 130 L N 1.096 122.248 121.223 -0.119 0.000 2.021 130 L HA -0.166 4.176 4.340 0.003 0.000 0.215 130 L C 1.919 178.837 176.870 0.080 0.000 1.074 130 L CA 2.675 57.554 54.840 0.065 0.000 0.760 130 L CB -0.682 41.364 42.059 -0.023 0.000 0.889 130 L HN 0.871 nan 8.230 nan 0.000 0.433 131 E N -0.104 120.082 120.200 -0.023 0.000 2.394 131 E HA -0.221 4.131 4.350 0.003 0.000 0.202 131 E C 1.564 178.089 176.600 -0.125 0.000 1.029 131 E CA 1.190 57.559 56.400 -0.052 0.000 0.855 131 E CB -0.446 29.216 29.700 -0.063 0.000 0.770 131 E HN 0.578 nan 8.360 nan 0.000 0.527 132 D N -1.063 119.187 120.400 -0.250 0.000 2.355 132 D HA 0.007 4.649 4.640 0.003 0.000 0.218 132 D C -0.348 175.508 176.300 -0.741 0.000 1.004 132 D CA 0.414 54.106 54.000 -0.513 0.000 0.880 132 D CB 0.149 40.555 40.800 -0.657 0.000 0.911 132 D HN 0.139 nan 8.370 nan 0.000 0.528 133 F N 0.909 120.837 119.950 -0.037 0.000 2.495 133 F HA 0.311 4.840 4.527 0.003 0.000 0.327 133 F C 0.759 176.544 175.800 -0.023 0.000 1.103 133 F CA -1.044 56.944 58.000 -0.021 0.000 0.949 133 F CB 1.583 40.571 39.000 -0.020 0.000 1.142 133 F HN -0.411 nan 8.300 nan 0.000 0.457 134 E N 3.919 124.210 120.200 0.152 0.000 2.229 134 E HA 0.345 4.697 4.350 0.003 0.000 0.283 134 E C -0.627 176.030 176.600 0.096 0.000 1.030 134 E CA -0.416 56.038 56.400 0.089 0.000 0.836 134 E CB 1.409 31.138 29.700 0.048 0.000 1.068 134 E HN 0.343 nan 8.360 nan 0.000 0.401 135 I N 2.752 123.350 120.570 0.047 0.000 2.336 135 I HA 0.273 4.445 4.170 0.003 0.000 0.292 135 I C 0.866 176.995 176.117 0.019 0.000 0.991 135 I CA -0.174 61.130 61.300 0.006 0.000 1.227 135 I CB 1.020 38.955 38.000 -0.108 0.000 1.366 135 I HN 0.571 nan 8.210 nan 0.000 0.466 136 G N 6.421 115.254 108.800 0.054 0.000 2.849 136 G HA2 0.468 4.430 3.960 0.003 0.000 0.174 136 G HA3 0.468 4.430 3.960 0.003 0.000 0.174 136 G C 0.039 175.030 174.900 0.152 0.000 1.370 136 G CA -0.626 44.514 45.100 0.068 0.000 1.040 136 G HN 0.684 nan 8.290 nan 0.000 0.582 137 R N -0.241 120.334 120.500 0.126 0.000 2.679 137 R HA 0.443 4.785 4.340 0.003 0.000 0.269 137 R C -2.750 173.656 176.300 0.177 0.000 1.076 137 R CA -1.001 55.192 56.100 0.154 0.000 1.160 137 R CB -0.467 29.881 30.300 0.080 0.000 1.054 137 R HN 0.116 nan 8.270 nan 0.000 0.507 138 P HA -0.045 nan 4.420 nan 0.000 0.266 138 P C 0.105 177.363 177.300 -0.070 0.000 1.195 138 P CA 0.189 63.178 63.100 -0.185 0.000 0.768 138 P CB 0.440 32.048 31.700 -0.154 0.000 0.838 139 L N 1.146 122.314 121.223 -0.090 0.000 2.217 139 L HA 0.092 4.434 4.340 0.003 0.000 0.211 139 L C 1.343 178.223 176.870 0.016 0.000 1.107 139 L CA 1.279 56.115 54.840 -0.007 0.000 0.783 139 L CB -0.477 41.588 42.059 0.010 0.000 0.919 139 L HN 0.528 nan 8.230 nan 0.000 0.442 140 G N -0.948 107.867 108.800 0.024 0.000 2.684 140 G HA2 0.429 4.391 3.960 0.003 0.000 0.290 140 G HA3 0.429 4.391 3.960 0.003 0.000 0.290 140 G C -1.371 173.589 174.900 0.099 0.000 1.425 140 G CA -0.656 44.508 45.100 0.106 0.000 0.822 140 G HN 0.000 nan 8.290 nan 0.000 0.482 141 K N -0.688 119.785 120.400 0.120 0.000 2.117 141 K HA 0.739 5.061 4.320 0.003 0.000 0.240 141 K C 1.123 177.758 176.600 0.059 0.000 1.031 141 K CA 0.369 56.702 56.287 0.075 0.000 0.909 141 K CB 0.648 33.189 32.500 0.069 0.000 1.097 141 K HN 1.811 nan 8.250 nan 0.000 0.492 142 G N 1.317 110.122 108.800 0.008 0.000 2.634 142 G HA2 -0.491 3.471 3.960 0.003 0.000 0.309 142 G HA3 -0.491 3.471 3.960 0.003 0.000 0.309 142 G C 0.684 175.518 174.900 -0.110 0.000 1.265 142 G CA 1.031 46.101 45.100 -0.049 0.000 0.998 142 G HN 1.006 nan 8.290 nan 0.000 0.551 143 K N 0.212 120.461 120.400 -0.251 0.000 2.360 143 K HA 0.121 4.443 4.320 0.003 0.000 0.201 143 K C 1.866 178.244 176.600 -0.370 0.000 1.046 143 K CA 2.273 58.338 56.287 -0.369 0.000 0.940 143 K CB -0.226 31.939 32.500 -0.559 0.000 0.748 143 K HN 0.476 nan 8.250 nan 0.000 0.465 144 F N 0.548 120.482 119.950 -0.027 0.000 2.664 144 F HA 0.295 4.824 4.527 0.003 0.000 0.303 144 F C 1.941 177.687 175.800 -0.090 0.000 1.092 144 F CA -0.572 57.401 58.000 -0.046 0.000 1.305 144 F CB 0.699 39.683 39.000 -0.026 0.000 1.054 144 F HN 0.132 nan 8.300 nan 0.000 0.565 145 G N 0.156 108.979 108.800 0.038 0.000 2.653 145 G HA2 -0.256 3.706 3.960 0.003 0.000 0.212 145 G HA3 -0.256 3.706 3.960 0.003 0.000 0.212 145 G C 1.366 176.169 174.900 -0.161 0.000 1.138 145 G CA 0.597 45.672 45.100 -0.042 0.000 0.782 145 G HN 0.224 nan 8.290 nan 0.000 0.535 146 N N -0.708 117.919 118.700 -0.121 0.000 2.282 146 N HA 0.065 4.807 4.740 0.003 0.000 0.185 146 N C -0.190 175.207 175.510 -0.188 0.000 1.099 146 N CA 0.082 53.085 53.050 -0.079 0.000 0.878 146 N CB 0.754 39.256 38.487 0.025 0.000 0.993 146 N HN 0.006 nan 8.380 nan 0.000 0.481 147 V N 1.709 121.434 119.914 -0.315 0.000 2.444 147 V HA 0.399 4.521 4.120 0.003 0.000 0.294 147 V C -1.149 174.739 176.094 -0.344 0.000 1.022 147 V CA -0.830 61.369 62.300 -0.168 0.000 0.850 147 V CB 0.977 32.784 31.823 -0.028 0.000 0.992 147 V HN -0.046 nan 8.190 nan 0.000 0.426 148 Y N 3.259 123.571 120.300 0.020 0.000 2.487 148 Y HA 0.628 5.180 4.550 0.004 0.000 0.337 148 Y C 0.040 175.924 175.900 -0.026 0.000 1.076 148 Y CA -1.069 57.036 58.100 0.008 0.000 1.115 148 Y CB 1.669 40.135 38.460 0.011 0.000 1.235 148 Y HN 0.534 nan 8.280 nan 0.000 0.468 149 L N 2.674 123.957 121.223 0.100 0.000 2.410 149 L HA 0.570 4.912 4.340 0.003 0.000 0.273 149 L C -0.198 176.677 176.870 0.008 0.000 1.152 149 L CA 0.357 55.164 54.840 -0.054 0.000 0.855 149 L CB -0.329 41.646 42.059 -0.139 0.000 1.129 149 L HN 0.757 nan 8.230 nan 0.000 0.463 150 A N 6.014 128.814 122.820 -0.034 0.000 2.566 150 A HA 0.858 5.180 4.320 0.003 0.000 0.292 150 A C -0.953 176.665 177.584 0.056 0.000 1.112 150 A CA -0.800 51.259 52.037 0.037 0.000 0.707 150 A CB 1.407 20.419 19.000 0.021 0.000 1.302 150 A HN 0.675 nan 8.150 nan 0.000 0.409 151 R N 0.963 121.557 120.500 0.157 0.000 2.533 151 R HA 0.302 4.644 4.340 0.003 0.000 0.288 151 R C -1.233 175.210 176.300 0.238 0.000 1.039 151 R CA -0.486 55.702 56.100 0.147 0.000 0.909 151 R CB 1.594 31.930 30.300 0.060 0.000 1.195 151 R HN 0.816 nan 8.270 nan 0.000 0.438 152 E N 3.690 124.027 120.200 0.228 0.000 2.257 152 E HA 0.017 4.369 4.350 0.003 0.000 0.278 152 E C 0.079 176.670 176.600 -0.015 0.000 1.049 152 E CA 0.253 56.677 56.400 0.041 0.000 0.876 152 E CB 1.065 30.825 29.700 0.100 0.000 1.035 152 E HN 0.539 nan 8.360 nan 0.000 0.419 153 K N 2.835 123.170 120.400 -0.108 0.000 2.152 153 K HA -0.180 4.142 4.320 0.003 0.000 0.206 153 K C 1.683 178.254 176.600 -0.049 0.000 1.048 153 K CA 1.264 57.509 56.287 -0.069 0.000 0.933 153 K CB 0.249 32.690 32.500 -0.098 0.000 0.721 153 K HN 0.524 nan 8.250 nan 0.000 0.447 154 Q N -0.343 119.420 119.800 -0.061 0.000 2.200 154 Q HA -0.020 4.322 4.340 0.003 0.000 0.197 154 Q C 2.203 178.192 176.000 -0.019 0.000 0.953 154 Q CA 1.365 57.139 55.803 -0.049 0.000 0.851 154 Q CB 0.045 28.738 28.738 -0.075 0.000 0.938 154 Q HN 0.299 nan 8.270 nan 0.000 0.488 155 S N 0.525 116.226 115.700 0.001 0.000 2.461 155 S HA 0.020 4.492 4.470 0.003 0.000 0.228 155 S C 0.710 175.362 174.600 0.086 0.000 1.005 155 S CA 0.613 58.838 58.200 0.042 0.000 0.942 155 S CB 0.102 63.332 63.200 0.050 0.000 0.776 155 S HN 0.194 nan 8.310 nan 0.000 0.514 156 K N -0.682 119.765 120.400 0.078 0.000 3.407 156 K HA -0.148 4.174 4.320 0.003 0.000 0.312 156 K C -0.341 176.323 176.600 0.105 0.000 1.302 156 K CA 0.772 57.101 56.287 0.070 0.000 0.931 156 K CB -2.611 29.914 32.500 0.041 0.000 1.257 156 K HN 0.577 nan 8.250 nan 0.000 0.454 157 F N 1.413 121.365 119.950 0.003 0.000 2.541 157 F HA 0.228 4.757 4.527 0.003 0.000 0.378 157 F C 0.588 176.405 175.800 0.028 0.000 1.068 157 F CA -0.243 57.764 58.000 0.012 0.000 1.199 157 F CB 0.316 39.311 39.000 -0.009 0.000 1.091 157 F HN -0.008 nan 8.300 nan 0.000 0.555 158 I N 7.471 127.737 120.570 -0.507 0.000 2.441 158 I HA 0.196 4.368 4.170 0.003 0.000 0.287 158 I C -0.232 175.687 176.117 -0.331 0.000 1.049 158 I CA 0.007 61.097 61.300 -0.350 0.000 1.381 158 I CB 0.650 38.445 38.000 -0.342 0.000 1.409 158 I HN 0.525 nan 8.210 nan 0.000 0.523 159 L N 5.185 126.360 121.223 -0.080 0.000 2.341 159 L HA 0.770 5.112 4.340 0.003 0.000 0.254 159 L C -0.422 176.483 176.870 0.059 0.000 1.040 159 L CA -0.995 53.911 54.840 0.111 0.000 0.837 159 L CB 1.943 44.113 42.059 0.185 0.000 1.425 159 L HN 0.570 nan 8.230 nan 0.000 0.414 160 A N 1.281 124.191 122.820 0.150 0.000 2.317 160 A HA 0.749 5.071 4.320 0.003 0.000 0.327 160 A C -1.266 176.349 177.584 0.051 0.000 1.178 160 A CA -0.319 51.782 52.037 0.107 0.000 0.817 160 A CB 1.200 20.290 19.000 0.149 0.000 1.189 160 A HN 0.494 nan 8.150 nan 0.000 0.489 161 L N 2.067 123.316 121.223 0.043 0.000 2.342 161 L HA 0.502 4.844 4.340 0.003 0.000 0.276 161 L C -0.179 176.744 176.870 0.089 0.000 0.997 161 L CA -0.250 54.583 54.840 -0.011 0.000 0.838 161 L CB 1.353 43.336 42.059 -0.128 0.000 1.224 161 L HN 0.690 nan 8.230 nan 0.000 0.416 162 K N 4.303 124.713 120.400 0.017 0.000 2.248 162 K HA 0.617 4.939 4.320 0.003 0.000 0.281 162 K C -1.455 175.098 176.600 -0.080 0.000 1.054 162 K CA -0.571 55.720 56.287 0.006 0.000 0.903 162 K CB 1.084 33.571 32.500 -0.021 0.000 1.077 162 K HN 0.498 nan 8.250 nan 0.000 0.474 163 V N 6.532 126.404 119.914 -0.071 0.000 2.417 163 V HA 0.408 4.530 4.120 0.003 0.000 0.291 163 V C -0.332 175.524 176.094 -0.397 0.000 1.024 163 V CA -0.829 61.264 62.300 -0.345 0.000 0.861 163 V CB 1.139 32.817 31.823 -0.242 0.000 0.985 163 V HN 0.709 nan 8.190 nan 0.000 0.436 164 L N 4.651 125.518 121.223 -0.593 0.000 2.362 164 L HA 0.630 4.972 4.340 0.003 0.000 0.271 164 L C -1.136 175.356 176.870 -0.631 0.000 1.002 164 L CA -0.445 54.149 54.840 -0.409 0.000 0.818 164 L CB 2.241 44.153 42.059 -0.246 0.000 1.298 164 L HN 0.457 nan 8.230 nan 0.000 0.420 165 F N 1.865 121.737 119.950 -0.130 0.000 2.405 165 F HA 0.350 4.879 4.527 0.003 0.000 0.355 165 F C 1.369 177.116 175.800 -0.088 0.000 1.121 165 F CA -0.658 57.281 58.000 -0.103 0.000 1.112 165 F CB 1.035 39.995 39.000 -0.068 0.000 1.126 165 F HN 0.408 nan 8.300 nan 0.000 0.481 166 K N 2.241 122.656 120.400 0.026 0.000 2.044 166 K HA -0.234 4.088 4.320 0.003 0.000 0.210 166 K C 2.117 178.727 176.600 0.015 0.000 1.049 166 K CA 1.716 57.998 56.287 -0.008 0.000 0.927 166 K CB -0.255 32.243 32.500 -0.003 0.000 0.713 166 K HN 0.754 nan 8.250 nan 0.000 0.443 167 A N 1.149 124.002 122.820 0.055 0.000 1.930 167 A HA -0.222 4.100 4.320 0.003 0.000 0.217 167 A C 2.089 179.684 177.584 0.018 0.000 1.175 167 A CA 1.424 53.481 52.037 0.034 0.000 0.627 167 A CB -0.397 18.628 19.000 0.043 0.000 0.815 167 A HN 0.365 nan 8.150 nan 0.000 0.443 168 Q N -0.597 119.225 119.800 0.036 0.000 2.187 168 Q HA 0.014 4.356 4.340 0.003 0.000 0.199 168 Q C 1.937 177.934 176.000 -0.004 0.000 0.957 168 Q CA 0.700 56.513 55.803 0.017 0.000 0.857 168 Q CB -0.155 28.606 28.738 0.037 0.000 0.929 168 Q HN 0.702 nan 8.270 nan 0.000 0.453 169 L N 0.384 121.600 121.223 -0.013 0.000 1.994 169 L HA -0.209 4.133 4.340 0.003 0.000 0.208 169 L C 2.151 178.976 176.870 -0.075 0.000 1.071 169 L CA 1.586 56.391 54.840 -0.058 0.000 0.745 169 L CB -0.461 41.545 42.059 -0.088 0.000 0.892 169 L HN 0.268 nan 8.230 nan 0.000 0.431 170 E N -0.115 120.045 120.200 -0.067 0.000 2.204 170 E HA -0.247 4.105 4.350 0.003 0.000 0.195 170 E C 2.027 178.604 176.600 -0.039 0.000 0.990 170 E CA 0.855 57.214 56.400 -0.067 0.000 0.821 170 E CB 0.044 29.715 29.700 -0.048 0.000 0.750 170 E HN 0.183 nan 8.360 nan 0.000 0.477 171 K N 0.989 121.374 120.400 -0.024 0.000 2.167 171 K HA 0.006 4.328 4.320 0.003 0.000 0.203 171 K C 1.755 178.346 176.600 -0.015 0.000 1.052 171 K CA 1.068 57.347 56.287 -0.014 0.000 0.956 171 K CB -0.099 32.396 32.500 -0.009 0.000 0.735 171 K HN 0.078 nan 8.250 nan 0.000 0.451 172 A N -0.541 122.265 122.820 -0.023 0.000 2.016 172 A HA 0.213 4.535 4.320 0.003 0.000 0.217 172 A C 1.490 179.063 177.584 -0.019 0.000 1.162 172 A CA 1.068 53.093 52.037 -0.020 0.000 0.662 172 A CB -0.600 18.383 19.000 -0.027 0.000 0.812 172 A HN 0.489 nan 8.150 nan 0.000 0.450 173 G N -1.428 107.348 108.800 -0.039 0.000 2.137 173 G HA2 -0.197 3.765 3.960 0.003 0.000 0.237 173 G HA3 -0.197 3.765 3.960 0.003 0.000 0.237 173 G C 0.742 175.603 174.900 -0.065 0.000 1.002 173 G CA 0.824 45.902 45.100 -0.037 0.000 0.702 173 G HN 1.604 nan 8.290 nan 0.000 0.515 174 V N -2.232 117.619 119.914 -0.105 0.000 3.542 174 V HA 0.425 4.547 4.120 0.003 0.000 0.296 174 V C 1.780 177.762 176.094 -0.186 0.000 1.364 174 V CA 1.245 63.474 62.300 -0.119 0.000 1.118 174 V CB 0.180 31.938 31.823 -0.110 0.000 0.972 174 V HN 0.431 nan 8.190 nan 0.000 0.430 175 E N 0.521 120.546 120.200 -0.292 0.000 2.150 175 E HA -0.160 4.192 4.350 0.003 0.000 0.193 175 E C 1.740 178.145 176.600 -0.326 0.000 0.985 175 E CA 1.872 58.070 56.400 -0.336 0.000 0.814 175 E CB -0.771 28.700 29.700 -0.382 0.000 0.752 175 E HN 0.820 nan 8.360 nan 0.000 0.466 176 H N 0.686 119.717 119.070 -0.064 0.000 2.428 176 H HA 0.026 4.584 4.556 0.003 0.000 0.296 176 H C 1.875 177.160 175.328 -0.071 0.000 1.062 176 H CA 1.165 57.178 56.048 -0.058 0.000 1.350 176 H CB -0.019 29.723 29.762 -0.033 0.000 1.403 176 H HN 0.156 nan 8.280 nan 0.000 0.533 177 Q N 0.262 120.054 119.800 -0.013 0.000 2.096 177 Q HA -0.151 4.191 4.340 0.003 0.000 0.204 177 Q C 2.122 178.044 176.000 -0.130 0.000 0.982 177 Q CA 1.267 57.015 55.803 -0.091 0.000 0.850 177 Q CB -0.100 28.521 28.738 -0.195 0.000 0.901 177 Q HN 0.336 nan 8.270 nan 0.000 0.422 178 L N 1.120 122.254 121.223 -0.148 0.000 1.994 178 L HA -0.211 4.131 4.340 0.003 0.000 0.208 178 L C 2.453 179.232 176.870 -0.151 0.000 1.071 178 L CA 1.874 56.616 54.840 -0.162 0.000 0.745 178 L CB -0.559 41.394 42.059 -0.178 0.000 0.892 178 L HN 0.093 nan 8.230 nan 0.000 0.431 179 R N -0.406 120.014 120.500 -0.132 0.000 2.136 179 R HA -0.284 4.058 4.340 0.003 0.000 0.242 179 R C 2.576 178.828 176.300 -0.081 0.000 1.131 179 R CA 2.374 58.403 56.100 -0.118 0.000 0.937 179 R CB -0.610 29.663 30.300 -0.045 0.000 0.863 179 R HN 0.401 nan 8.270 nan 0.000 0.435 180 R N 0.449 120.926 120.500 -0.039 0.000 2.091 180 R HA -0.205 4.137 4.340 0.003 0.000 0.238 180 R C 2.266 178.555 176.300 -0.017 0.000 1.136 180 R CA 2.170 58.264 56.100 -0.010 0.000 0.959 180 R CB -0.361 29.948 30.300 0.014 0.000 0.856 180 R HN 0.526 nan 8.270 nan 0.000 0.437 181 E N -0.159 120.010 120.200 -0.051 0.000 2.077 181 E HA -0.144 4.208 4.350 0.003 0.000 0.193 181 E C 1.899 178.467 176.600 -0.053 0.000 0.989 181 E CA 1.453 57.830 56.400 -0.038 0.000 0.800 181 E CB 0.129 29.780 29.700 -0.081 0.000 0.746 181 E HN 0.231 nan 8.360 nan 0.000 0.452 182 V N 1.227 121.082 119.914 -0.099 0.000 2.307 182 V HA -0.222 3.900 4.120 0.003 0.000 0.245 182 V C 2.188 178.236 176.094 -0.076 0.000 1.045 182 V CA 2.076 64.300 62.300 -0.126 0.000 1.024 182 V CB -0.519 31.154 31.823 -0.250 0.000 0.651 182 V HN 0.277 nan 8.190 nan 0.000 0.449 183 E N -0.110 120.071 120.200 -0.032 0.000 2.058 183 E HA -0.219 4.133 4.350 0.003 0.000 0.194 183 E C 2.150 178.859 176.600 0.181 0.000 0.997 183 E CA 1.708 58.166 56.400 0.096 0.000 0.801 183 E CB -0.198 29.539 29.700 0.062 0.000 0.746 183 E HN 0.558 nan 8.360 nan 0.000 0.450 184 I N 0.672 121.280 120.570 0.062 0.000 2.113 184 I HA -0.316 3.856 4.170 0.003 0.000 0.238 184 I C 2.822 178.913 176.117 -0.045 0.000 1.070 184 I CA 1.388 62.711 61.300 0.040 0.000 1.332 184 I CB -0.266 37.770 38.000 0.062 0.000 1.044 184 I HN 0.139 nan 8.210 nan 0.000 0.402 185 Q N 0.713 120.404 119.800 -0.181 0.000 2.172 185 Q HA -0.176 4.166 4.340 0.003 0.000 0.200 185 Q C 2.226 178.062 176.000 -0.274 0.000 0.964 185 Q CA 1.836 57.377 55.803 -0.437 0.000 0.855 185 Q CB 0.022 28.426 28.738 -0.557 0.000 0.918 185 Q HN 0.579 nan 8.270 nan 0.000 0.444 186 S N -0.967 114.620 115.700 -0.188 0.000 2.447 186 S HA -0.147 4.325 4.470 0.003 0.000 0.233 186 S C 0.898 175.309 174.600 -0.314 0.000 1.006 186 S CA 1.129 59.197 58.200 -0.220 0.000 0.957 186 S CB -0.399 62.681 63.200 -0.200 0.000 0.773 186 S HN 0.561 nan 8.310 nan 0.000 0.507 187 H N 0.543 119.588 119.070 -0.040 0.000 2.539 187 H HA 0.467 5.025 4.556 0.003 0.000 0.269 187 H C -0.251 175.091 175.328 0.022 0.000 0.980 187 H CA -0.108 55.935 56.048 -0.009 0.000 1.152 187 H CB -0.068 29.678 29.762 -0.027 0.000 1.407 187 H HN 0.324 nan 8.280 nan 0.000 0.564 188 L N 1.016 122.276 121.223 0.063 0.000 2.282 188 L HA 0.427 4.769 4.340 0.003 0.000 0.288 188 L C 0.072 177.017 176.870 0.125 0.000 1.033 188 L CA -0.802 54.141 54.840 0.173 0.000 0.807 188 L CB 1.247 43.380 42.059 0.123 0.000 1.209 188 L HN -0.049 nan 8.230 nan 0.000 0.423 189 R N 3.180 123.810 120.500 0.216 0.000 2.352 189 R HA 0.433 4.775 4.340 0.003 0.000 0.304 189 R C -1.330 174.835 176.300 -0.224 0.000 1.104 189 R CA -0.304 55.814 56.100 0.030 0.000 0.991 189 R CB 0.018 30.367 30.300 0.082 0.000 1.140 189 R HN 0.548 nan 8.270 nan 0.000 0.540 190 H N 3.309 122.172 119.070 -0.345 0.000 3.046 190 H HA 0.274 4.832 4.556 0.002 0.000 0.363 190 H C -2.213 172.995 175.328 -0.200 0.000 1.203 190 H CA -1.841 53.937 56.048 -0.451 0.000 1.169 190 H CB 2.513 31.826 29.762 -0.748 0.000 1.851 190 H HN 0.239 nan 8.280 nan 0.000 0.546 191 P HA -0.091 nan 4.420 nan 0.000 0.216 191 P C 0.003 177.343 177.300 0.067 0.000 1.150 191 P CA 1.519 64.527 63.100 -0.153 0.000 0.843 191 P CB 0.274 31.807 31.700 -0.278 0.000 0.787 192 N N -1.140 117.768 118.700 0.346 0.000 2.321 192 N HA 0.249 4.991 4.740 0.003 0.000 0.242 192 N C -0.293 175.314 175.510 0.161 0.000 1.141 192 N CA -0.058 53.128 53.050 0.227 0.000 0.864 192 N CB 0.138 38.755 38.487 0.216 0.000 1.100 192 N HN 0.137 nan 8.380 nan 0.000 0.510 193 I N 0.952 121.618 120.570 0.159 0.000 2.534 193 I HA 0.197 4.369 4.170 0.003 0.000 0.288 193 I C -0.891 175.268 176.117 0.070 0.000 1.077 193 I CA -1.076 60.317 61.300 0.154 0.000 1.051 193 I CB 2.259 40.362 38.000 0.172 0.000 1.234 193 I HN -0.062 nan 8.210 nan 0.000 0.425 194 L N 6.888 128.159 121.223 0.081 0.000 2.477 194 L HA 0.189 4.531 4.340 0.003 0.000 0.272 194 L C 0.560 177.363 176.870 -0.110 0.000 1.157 194 L CA 0.157 54.995 54.840 -0.004 0.000 0.889 194 L CB -0.036 42.042 42.059 0.032 0.000 1.158 194 L HN 0.442 nan 8.230 nan 0.000 0.473 195 R N 4.374 124.745 120.500 -0.215 0.000 2.538 195 R HA 0.064 4.406 4.340 0.003 0.000 0.282 195 R C -0.582 175.458 176.300 -0.433 0.000 1.009 195 R CA -0.348 55.505 56.100 -0.412 0.000 1.063 195 R CB 0.082 29.908 30.300 -0.790 0.000 0.945 195 R HN 0.470 nan 8.270 nan 0.000 0.414 196 L N 5.018 126.053 121.223 -0.314 0.000 2.272 196 L HA 0.191 4.533 4.340 0.003 0.000 0.284 196 L C 0.086 176.878 176.870 -0.130 0.000 1.045 196 L CA -0.106 54.617 54.840 -0.194 0.000 0.842 196 L CB 0.435 42.421 42.059 -0.123 0.000 1.224 196 L HN 0.521 nan 8.230 nan 0.000 0.430 197 Y N 4.054 124.389 120.300 0.059 0.000 2.421 197 Y HA 0.345 4.898 4.550 0.004 0.000 0.292 197 Y C 1.552 177.552 175.900 0.168 0.000 1.136 197 Y CA 0.670 58.834 58.100 0.106 0.000 1.255 197 Y CB 0.115 38.657 38.460 0.137 0.000 0.991 197 Y HN 0.713 nan 8.280 nan 0.000 0.552 198 G N -1.517 107.454 108.800 0.285 0.000 2.316 198 G HA2 0.357 4.319 3.960 0.003 0.000 0.296 198 G HA3 0.357 4.319 3.960 0.003 0.000 0.296 198 G C -2.115 172.955 174.900 0.283 0.000 1.399 198 G CA -0.639 44.675 45.100 0.355 0.000 0.833 198 G HN 0.092 nan 8.290 nan 0.000 0.565 199 Y N -0.923 119.509 120.300 0.220 0.000 2.644 199 Y HA 0.894 5.446 4.550 0.003 0.000 0.338 199 Y C -0.934 175.232 175.900 0.444 0.000 1.119 199 Y CA -1.764 56.432 58.100 0.160 0.000 1.060 199 Y CB 1.839 40.342 38.460 0.072 0.000 1.294 199 Y HN 1.429 nan 8.280 nan 0.000 0.472 200 F N -1.039 118.861 119.950 -0.083 0.000 2.817 200 F HA 0.781 5.310 4.527 0.003 0.000 0.317 200 F C -1.570 174.423 175.800 0.321 0.000 1.168 200 F CA -1.176 56.755 58.000 -0.115 0.000 0.911 200 F CB 1.389 40.388 39.000 -0.001 0.000 1.337 200 F HN 0.911 nan 8.300 nan 0.000 0.464 201 H N -1.588 117.634 119.070 0.253 0.000 2.985 201 H HA 0.805 5.363 4.556 0.003 0.000 0.360 201 H C -1.952 173.548 175.328 0.288 0.000 1.221 201 H CA -0.749 55.444 56.048 0.242 0.000 1.121 201 H CB 2.205 32.072 29.762 0.175 0.000 1.854 201 H HN 0.772 nan 8.280 nan 0.000 0.551 202 D N 0.431 121.014 120.400 0.305 0.000 2.758 202 D HA 0.411 5.053 4.640 0.003 0.000 0.262 202 D C 1.276 177.697 176.300 0.201 0.000 1.113 202 D CA -0.510 53.608 54.000 0.196 0.000 1.114 202 D CB 0.254 41.194 40.800 0.233 0.000 1.363 202 D HN 0.683 nan 8.370 nan 0.000 0.617 203 A N -1.005 121.904 122.820 0.149 0.000 1.986 203 A HA -0.074 4.248 4.320 0.003 0.000 0.220 203 A C 1.843 179.501 177.584 0.122 0.000 1.171 203 A CA 3.172 55.286 52.037 0.129 0.000 0.640 203 A CB -1.198 17.862 19.000 0.101 0.000 0.811 203 A HN 0.751 nan 8.150 nan 0.000 0.451 204 T N -5.140 109.486 114.554 0.119 0.000 2.954 204 T HA 0.374 4.726 4.350 0.003 0.000 0.252 204 T C 0.740 175.450 174.700 0.016 0.000 0.983 204 T CA -0.252 61.910 62.100 0.104 0.000 0.941 204 T CB 0.241 69.204 68.868 0.158 0.000 1.141 204 T HN 0.353 nan 8.240 nan 0.000 0.500 205 R N 0.407 120.862 120.500 -0.074 0.000 2.807 205 R HA 0.785 5.127 4.340 0.003 0.000 0.276 205 R C -1.627 174.464 176.300 -0.350 0.000 0.979 205 R CA -0.840 55.010 56.100 -0.417 0.000 0.928 205 R CB 2.706 32.502 30.300 -0.841 0.000 1.191 205 R HN 0.054 nan 8.270 nan 0.000 0.471 206 V N 2.228 121.833 119.914 -0.515 0.000 2.513 206 V HA 0.425 4.547 4.120 0.003 0.000 0.299 206 V C -1.185 174.505 176.094 -0.674 0.000 1.035 206 V CA -0.839 61.257 62.300 -0.340 0.000 0.889 206 V CB 1.301 33.025 31.823 -0.165 0.000 0.988 206 V HN 0.574 nan 8.190 nan 0.000 0.440 207 Y N 4.233 124.248 120.300 -0.474 0.000 2.364 207 Y HA 0.710 5.262 4.550 0.003 0.000 0.340 207 Y C -0.408 175.238 175.900 -0.423 0.000 0.975 207 Y CA -0.928 56.786 58.100 -0.644 0.000 1.089 207 Y CB 1.653 39.286 38.460 -1.377 0.000 1.192 207 Y HN 0.387 nan 8.280 nan 0.000 0.454 208 L N 4.732 125.870 121.223 -0.140 0.000 2.313 208 L HA 0.502 4.844 4.340 0.003 0.000 0.283 208 L C -0.572 176.255 176.870 -0.071 0.000 1.013 208 L CA -0.515 54.292 54.840 -0.056 0.000 0.816 208 L CB 1.293 43.327 42.059 -0.043 0.000 1.236 208 L HN 0.532 nan 8.230 nan 0.000 0.419 209 I N 5.094 125.636 120.570 -0.047 0.000 2.307 209 I HA 0.362 4.534 4.170 0.003 0.000 0.287 209 I C -0.524 175.670 176.117 0.128 0.000 1.054 209 I CA -0.137 61.133 61.300 -0.051 0.000 1.218 209 I CB 0.481 38.362 38.000 -0.198 0.000 1.398 209 I HN 0.363 nan 8.210 nan 0.000 0.475 210 L N 4.978 126.280 121.223 0.132 0.000 2.319 210 L HA 0.424 4.766 4.340 0.003 0.000 0.267 210 L C 0.476 177.487 176.870 0.234 0.000 1.011 210 L CA -0.747 54.152 54.840 0.100 0.000 0.818 210 L CB 1.730 43.817 42.059 0.047 0.000 1.316 210 L HN 0.507 nan 8.230 nan 0.000 0.432 211 E N 0.860 121.104 120.200 0.073 0.000 2.452 211 E HA -0.114 4.238 4.350 0.003 0.000 0.261 211 E C -1.484 175.256 176.600 0.233 0.000 0.987 211 E CA 0.038 56.578 56.400 0.233 0.000 0.926 211 E CB 0.523 30.222 29.700 -0.001 0.000 0.934 211 E HN 0.371 nan 8.360 nan 0.000 0.452 212 Y N 3.236 123.609 120.300 0.122 0.000 2.327 212 Y HA 0.441 4.993 4.550 0.004 0.000 0.336 212 Y C -0.788 175.115 175.900 0.005 0.000 1.035 212 Y CA -0.814 57.301 58.100 0.025 0.000 1.165 212 Y CB 1.111 39.560 38.460 -0.019 0.000 1.181 212 Y HN 0.454 nan 8.280 nan 0.000 0.494 213 A N 9.300 131.748 122.820 -0.619 0.000 2.316 213 A HA 0.429 4.751 4.320 0.003 0.000 0.324 213 A C -2.147 174.931 177.584 -0.844 0.000 1.375 213 A CA -1.601 50.105 52.037 -0.551 0.000 0.882 213 A CB 0.305 19.141 19.000 -0.273 0.000 1.152 213 A HN 0.704 nan 8.150 nan 0.000 0.512 214 P HA -0.050 nan 4.420 nan 0.000 0.230 214 P C 0.598 177.752 177.300 -0.243 0.000 1.158 214 P CA 0.603 63.308 63.100 -0.658 0.000 0.769 214 P CB 0.300 31.841 31.700 -0.265 0.000 0.807 215 L N -1.291 119.808 121.223 -0.206 0.000 2.607 215 L HA 0.370 4.712 4.340 0.003 0.000 0.228 215 L C 1.442 178.258 176.870 -0.090 0.000 1.123 215 L CA 0.675 55.450 54.840 -0.107 0.000 0.890 215 L CB -0.888 41.122 42.059 -0.080 0.000 1.103 215 L HN 0.119 nan 8.230 nan 0.000 0.468 216 G N -0.398 108.327 108.800 -0.125 0.000 2.593 216 G HA2 -0.265 3.697 3.960 0.003 0.000 0.237 216 G HA3 -0.265 3.697 3.960 0.003 0.000 0.237 216 G C 0.080 174.927 174.900 -0.088 0.000 1.312 216 G CA -0.198 44.844 45.100 -0.097 0.000 0.896 216 G HN 0.395 nan 8.290 nan 0.000 0.574 217 T N -1.828 112.698 114.554 -0.047 0.000 2.889 217 T HA 0.554 4.906 4.350 0.003 0.000 0.291 217 T C 1.682 176.408 174.700 0.043 0.000 0.995 217 T CA 0.360 62.457 62.100 -0.005 0.000 1.092 217 T CB 1.632 70.537 68.868 0.062 0.000 0.954 217 T HN 1.464 nan 8.240 nan 0.000 0.506 218 V N 2.488 122.411 119.914 0.015 0.000 2.370 218 V HA -0.210 3.912 4.120 0.003 0.000 0.252 218 V C 2.053 178.293 176.094 0.243 0.000 1.068 218 V CA 2.263 64.583 62.300 0.034 0.000 1.061 218 V CB -1.413 30.376 31.823 -0.058 0.000 0.656 218 V HN 0.972 nan 8.190 nan 0.000 0.455 219 Y N 1.344 121.719 120.300 0.125 0.000 2.181 219 Y HA -0.225 4.326 4.550 0.003 0.000 0.288 219 Y C 2.633 178.611 175.900 0.130 0.000 1.146 219 Y CA 2.130 60.319 58.100 0.148 0.000 1.164 219 Y CB -0.319 38.219 38.460 0.130 0.000 0.982 219 Y HN 0.095 nan 8.280 nan 0.000 0.515 220 R N 0.904 121.419 120.500 0.025 0.000 2.081 220 R HA -0.164 4.178 4.340 0.003 0.000 0.235 220 R C 2.155 178.442 176.300 -0.021 0.000 1.131 220 R CA 1.881 57.941 56.100 -0.067 0.000 0.960 220 R CB -0.752 29.566 30.300 0.030 0.000 0.856 220 R HN 0.374 nan 8.270 nan 0.000 0.436 221 E N -0.259 119.992 120.200 0.085 0.000 2.085 221 E HA -0.149 4.203 4.350 0.003 0.000 0.194 221 E C 1.714 178.473 176.600 0.267 0.000 0.994 221 E CA 1.079 57.590 56.400 0.184 0.000 0.801 221 E CB -0.392 29.427 29.700 0.199 0.000 0.743 221 E HN 0.244 nan 8.360 nan 0.000 0.453 222 L N 0.666 122.004 121.223 0.192 0.000 2.027 222 L HA -0.159 4.184 4.340 0.003 0.000 0.206 222 L C 2.168 178.949 176.870 -0.148 0.000 1.074 222 L CA 1.757 56.516 54.840 -0.134 0.000 0.745 222 L CB -0.563 41.403 42.059 -0.154 0.000 0.898 222 L HN 0.185 nan 8.230 nan 0.000 0.433 223 Q N -0.609 119.066 119.800 -0.208 0.000 2.062 223 Q HA -0.315 4.028 4.340 0.003 0.000 0.209 223 Q C 2.270 178.215 176.000 -0.091 0.000 0.996 223 Q CA 2.342 58.026 55.803 -0.198 0.000 0.859 223 Q CB -0.187 28.374 28.738 -0.295 0.000 0.920 223 Q HN 0.480 nan 8.270 nan 0.000 0.415 224 K N 0.107 120.479 120.400 -0.046 0.000 2.026 224 K HA -0.091 4.231 4.320 0.003 0.000 0.208 224 K C 1.953 178.558 176.600 0.008 0.000 1.048 224 K CA 1.054 57.338 56.287 -0.006 0.000 0.929 224 K CB 0.043 32.556 32.500 0.021 0.000 0.713 224 K HN 0.163 nan 8.250 nan 0.000 0.439 225 L N -0.561 120.683 121.223 0.035 0.000 2.416 225 L HA 0.055 4.397 4.340 0.003 0.000 0.216 225 L C 0.807 177.665 176.870 -0.020 0.000 1.098 225 L CA 0.251 55.120 54.840 0.049 0.000 0.840 225 L CB 0.117 42.289 42.059 0.189 0.000 0.981 225 L HN 0.200 nan 8.230 nan 0.000 0.462 226 S N -0.331 115.323 115.700 -0.075 0.000 1.405 226 S HA -0.223 4.249 4.470 0.003 0.000 0.246 226 S C 0.219 174.725 174.600 -0.157 0.000 0.678 226 S CA 1.811 59.953 58.200 -0.096 0.000 1.182 226 S CB -0.640 62.521 63.200 -0.066 0.000 1.355 226 S HN 0.628 nan 8.310 nan 0.000 0.503 227 K N 0.149 120.441 120.400 -0.180 0.000 2.579 227 K HA 0.720 5.042 4.320 0.003 0.000 0.284 227 K C -1.437 175.092 176.600 -0.119 0.000 0.990 227 K CA -1.010 55.144 56.287 -0.222 0.000 0.880 227 K CB 0.978 33.438 32.500 -0.067 0.000 1.488 227 K HN 0.183 nan 8.250 nan 0.000 0.425 228 F N 1.255 121.255 119.950 0.084 0.000 2.470 228 F HA 0.234 4.763 4.527 0.003 0.000 0.329 228 F C 0.675 176.501 175.800 0.043 0.000 1.072 228 F CA -0.876 57.140 58.000 0.028 0.000 0.989 228 F CB 1.408 40.396 39.000 -0.019 0.000 1.193 228 F HN 0.747 nan 8.300 nan 0.000 0.481 229 D N 0.352 120.873 120.400 0.202 0.000 2.346 229 D HA -0.004 4.638 4.640 0.003 0.000 0.249 229 D C 0.562 176.946 176.300 0.139 0.000 1.308 229 D CA -0.165 53.904 54.000 0.116 0.000 0.987 229 D CB 0.389 41.208 40.800 0.032 0.000 1.114 229 D HN 0.625 nan 8.370 nan 0.000 0.529 230 E N -1.109 119.161 120.200 0.117 0.000 2.152 230 E HA -0.171 4.181 4.350 0.003 0.000 0.192 230 E C 1.860 178.365 176.600 -0.159 0.000 0.983 230 E CA 0.795 57.258 56.400 0.105 0.000 0.818 230 E CB -0.021 29.768 29.700 0.148 0.000 0.758 230 E HN 0.367 nan 8.360 nan 0.000 0.467 231 Q N 0.640 120.343 119.800 -0.162 0.000 2.046 231 Q HA -0.118 4.224 4.340 0.003 0.000 0.200 231 Q C 2.029 177.857 176.000 -0.287 0.000 0.975 231 Q CA 1.294 56.958 55.803 -0.231 0.000 0.836 231 Q CB -0.322 28.309 28.738 -0.178 0.000 0.896 231 Q HN 0.137 nan 8.270 nan 0.000 0.428 232 R N -0.222 120.092 120.500 -0.310 0.000 2.075 232 R HA -0.094 4.249 4.340 0.003 0.000 0.232 232 R C 1.787 177.728 176.300 -0.598 0.000 1.126 232 R CA 1.726 57.481 56.100 -0.575 0.000 0.963 232 R CB -0.184 29.732 30.300 -0.640 0.000 0.858 232 R HN 0.268 nan 8.270 nan 0.000 0.435 233 T N 0.580 115.023 114.554 -0.184 0.000 2.777 233 T HA -0.062 4.290 4.350 0.003 0.000 0.266 233 T C 1.801 176.584 174.700 0.139 0.000 1.040 233 T CA 1.292 63.481 62.100 0.148 0.000 1.141 233 T CB -0.224 68.950 68.868 0.510 0.000 0.868 233 T HN 0.442 nan 8.240 nan 0.000 0.444 234 A N 1.133 123.871 122.820 -0.136 0.000 1.969 234 A HA -0.085 4.237 4.320 0.003 0.000 0.218 234 A C 2.519 180.043 177.584 -0.100 0.000 1.169 234 A CA 1.820 53.721 52.037 -0.226 0.000 0.635 234 A CB -1.048 17.594 19.000 -0.597 0.000 0.810 234 A HN 0.453 nan 8.150 nan 0.000 0.445 235 T N -1.166 113.283 114.554 -0.175 0.000 2.770 235 T HA -0.088 4.264 4.350 0.003 0.000 0.263 235 T C 1.743 176.439 174.700 -0.007 0.000 1.039 235 T CA 1.488 63.501 62.100 -0.145 0.000 1.142 235 T CB -0.406 68.300 68.868 -0.270 0.000 0.868 235 T HN 0.499 nan 8.240 nan 0.000 0.435 236 Y N 1.363 121.643 120.300 -0.034 0.000 2.165 236 Y HA -0.050 4.503 4.550 0.004 0.000 0.286 236 Y C 2.387 178.385 175.900 0.164 0.000 1.155 236 Y CA -0.206 57.918 58.100 0.040 0.000 1.164 236 Y CB -0.799 37.650 38.460 -0.019 0.000 0.978 236 Y HN 0.175 nan 8.280 nan 0.000 0.513 237 I N -0.856 119.934 120.570 0.366 0.000 2.252 237 I HA -0.240 3.932 4.170 0.003 0.000 0.245 237 I C 2.210 178.436 176.117 0.183 0.000 1.102 237 I CA 1.426 62.902 61.300 0.293 0.000 1.385 237 I CB -1.688 36.502 38.000 0.318 0.000 1.064 237 I HN 0.180 nan 8.210 nan 0.000 0.414 238 T N 0.858 115.492 114.554 0.133 0.000 2.652 238 T HA -0.198 4.154 4.350 0.003 0.000 0.267 238 T C 1.819 176.581 174.700 0.102 0.000 1.039 238 T CA 1.613 63.771 62.100 0.097 0.000 1.153 238 T CB -0.194 68.707 68.868 0.055 0.000 0.863 238 T HN 0.384 nan 8.240 nan 0.000 0.428 239 E N 0.323 120.591 120.200 0.114 0.000 2.097 239 E HA -0.149 4.203 4.350 0.003 0.000 0.196 239 E C 2.105 178.764 176.600 0.098 0.000 1.000 239 E CA 0.963 57.433 56.400 0.117 0.000 0.804 239 E CB -0.218 29.563 29.700 0.134 0.000 0.740 239 E HN 0.190 nan 8.360 nan 0.000 0.454 240 L N 0.695 121.983 121.223 0.108 0.000 2.072 240 L HA -0.015 4.327 4.340 0.003 0.000 0.205 240 L C 2.182 179.060 176.870 0.014 0.000 1.079 240 L CA 1.885 56.758 54.840 0.056 0.000 0.752 240 L CB -0.814 41.299 42.059 0.090 0.000 0.906 240 L HN 0.033 nan 8.230 nan 0.000 0.436 241 A N -0.242 122.606 122.820 0.048 0.000 1.908 241 A HA -0.263 4.059 4.320 0.003 0.000 0.218 241 A C 2.115 179.704 177.584 0.009 0.000 1.181 241 A CA 1.971 54.025 52.037 0.029 0.000 0.627 241 A CB -0.865 18.176 19.000 0.068 0.000 0.818 241 A HN 0.601 nan 8.150 nan 0.000 0.445 242 N N 0.346 119.068 118.700 0.037 0.000 2.094 242 N HA -0.171 4.572 4.740 0.003 0.000 0.191 242 N C 1.893 177.326 175.510 -0.127 0.000 1.023 242 N CA 1.715 54.795 53.050 0.050 0.000 0.857 242 N CB -0.586 37.987 38.487 0.143 0.000 1.013 242 N HN 0.498 nan 8.380 nan 0.000 0.426 243 A N 0.906 123.580 122.820 -0.242 0.000 1.902 243 A HA -0.035 4.287 4.320 0.003 0.000 0.217 243 A C 2.409 179.900 177.584 -0.156 0.000 1.181 243 A CA 0.909 52.699 52.037 -0.412 0.000 0.623 243 A CB -0.602 18.273 19.000 -0.208 0.000 0.818 243 A HN 0.227 nan 8.150 nan 0.000 0.443 244 L N -1.167 119.972 121.223 -0.140 0.000 2.179 244 L HA -0.084 4.258 4.340 0.003 0.000 0.208 244 L C 2.852 179.521 176.870 -0.334 0.000 1.096 244 L CA 1.093 55.786 54.840 -0.245 0.000 0.779 244 L CB -0.413 41.469 42.059 -0.294 0.000 0.922 244 L HN 0.477 nan 8.230 nan 0.000 0.443 245 S N -0.341 115.274 115.700 -0.141 0.000 2.359 245 S HA -0.308 4.164 4.470 0.003 0.000 0.223 245 S C 2.061 176.703 174.600 0.070 0.000 1.039 245 S CA 1.843 60.037 58.200 -0.010 0.000 1.042 245 S CB -0.392 62.843 63.200 0.059 0.000 0.915 245 S HN 0.495 nan 8.310 nan 0.000 0.439 246 Y N 1.241 121.519 120.300 -0.037 0.000 2.128 246 Y HA -0.202 4.349 4.550 0.002 0.000 0.284 246 Y C 2.668 178.604 175.900 0.059 0.000 1.154 246 Y CA 1.740 59.857 58.100 0.028 0.000 1.149 246 Y CB -0.990 37.480 38.460 0.016 0.000 0.976 246 Y HN 0.398 nan 8.280 nan 0.000 0.505 247 C N 0.542 119.914 119.300 0.121 0.000 2.393 247 C HA -0.268 4.194 4.460 0.003 0.000 0.276 247 C C 2.555 177.633 174.990 0.147 0.000 1.215 247 C CA 1.935 61.024 59.018 0.118 0.000 1.743 247 C CB -1.643 26.213 27.740 0.193 0.000 2.044 247 C HN 0.685 nan 8.230 nan 0.000 0.464 248 H N 0.445 119.550 119.070 0.060 0.000 2.421 248 H HA -0.123 4.434 4.556 0.003 0.000 0.298 248 H C 2.389 177.725 175.328 0.013 0.000 1.087 248 H CA 1.293 57.370 56.048 0.049 0.000 1.330 248 H CB -0.123 29.675 29.762 0.060 0.000 1.388 248 H HN 0.620 nan 8.280 nan 0.000 0.526 249 S N 0.599 116.353 115.700 0.090 0.000 2.500 249 S HA -0.079 4.393 4.470 0.003 0.000 0.239 249 S C 1.570 176.156 174.600 -0.024 0.000 0.989 249 S CA 0.844 59.053 58.200 0.015 0.000 0.951 249 S CB 0.064 63.245 63.200 -0.031 0.000 0.759 249 S HN 0.263 nan 8.310 nan 0.000 0.523 250 K N 0.264 120.651 120.400 -0.023 0.000 2.358 250 K HA 0.267 4.589 4.320 0.003 0.000 0.200 250 K C 0.102 176.816 176.600 0.190 0.000 1.030 250 K CA -0.127 56.166 56.287 0.011 0.000 1.097 250 K CB 0.310 32.753 32.500 -0.096 0.000 0.862 250 K HN 0.222 nan 8.250 nan 0.000 0.534 251 R N -0.463 120.125 120.500 0.147 0.000 3.908 251 R HA -0.100 4.242 4.340 0.003 0.000 0.381 251 R C -0.375 176.026 176.300 0.167 0.000 1.135 251 R CA 0.323 56.476 56.100 0.089 0.000 0.990 251 R CB -2.951 27.309 30.300 -0.066 0.000 1.557 251 R HN -0.030 nan 8.270 nan 0.000 0.535 252 V N 2.721 122.798 119.914 0.271 0.000 2.432 252 V HA 0.418 4.540 4.120 0.003 0.000 0.275 252 V C 1.108 177.395 176.094 0.321 0.000 1.043 252 V CA -0.383 62.096 62.300 0.299 0.000 0.925 252 V CB 1.690 33.693 31.823 0.301 0.000 0.985 252 V HN 0.095 nan 8.190 nan 0.000 0.466 253 I N 4.173 124.892 120.570 0.249 0.000 2.377 253 I HA 0.355 4.527 4.170 0.003 0.000 0.293 253 I C 1.278 177.549 176.117 0.258 0.000 0.987 253 I CA -0.594 60.867 61.300 0.268 0.000 1.185 253 I CB 1.257 39.355 38.000 0.163 0.000 1.341 253 I HN 0.692 nan 8.210 nan 0.000 0.455 254 H N 7.223 126.396 119.070 0.172 0.000 2.284 254 H HA 0.035 4.594 4.556 0.004 0.000 0.304 254 H C 0.763 176.122 175.328 0.050 0.000 1.069 254 H CA 1.791 57.862 56.048 0.038 0.000 1.327 254 H CB 0.455 30.162 29.762 -0.091 0.000 1.387 254 H HN 0.611 nan 8.280 nan 0.000 0.498 255 R N -0.337 120.304 120.500 0.234 0.000 3.919 255 R HA -0.156 4.186 4.340 0.003 0.000 0.412 255 R C -0.690 175.698 176.300 0.147 0.000 1.102 255 R CA 0.980 57.154 56.100 0.123 0.000 1.082 255 R CB -1.760 28.585 30.300 0.075 0.000 1.671 255 R HN 0.349 nan 8.270 nan 0.000 0.540 256 D N 0.226 120.831 120.400 0.341 0.000 3.118 256 D HA 0.176 4.818 4.640 0.003 0.000 0.352 256 D C -0.552 175.836 176.300 0.148 0.000 1.498 256 D CA -0.326 53.812 54.000 0.230 0.000 0.759 256 D CB 0.340 41.291 40.800 0.252 0.000 1.251 256 D HN 0.004 nan 8.370 nan 0.000 0.504 257 I N 2.594 123.166 120.570 0.003 0.000 2.581 257 I HA 0.168 4.340 4.170 0.003 0.000 0.285 257 I C 0.623 176.519 176.117 -0.367 0.000 1.129 257 I CA 0.533 61.697 61.300 -0.226 0.000 1.397 257 I CB -0.372 37.533 38.000 -0.158 0.000 1.399 257 I HN 0.249 nan 8.210 nan 0.000 0.537 258 K N 6.236 126.400 120.400 -0.394 0.000 2.660 258 K HA 0.422 4.745 4.320 0.003 0.000 0.285 258 K C -2.959 173.505 176.600 -0.225 0.000 0.997 258 K CA -1.152 54.766 56.287 -0.614 0.000 0.861 258 K CB 1.175 33.116 32.500 -0.932 0.000 1.469 258 K HN -0.091 nan 8.250 nan 0.000 0.395 259 P HA -0.212 nan 4.420 nan 0.000 0.217 259 P C 0.291 177.673 177.300 0.137 0.000 1.148 259 P CA 1.448 64.660 63.100 0.186 0.000 0.828 259 P CB 0.144 32.095 31.700 0.418 0.000 0.783 260 E N -0.986 119.214 120.200 0.000 0.000 2.208 260 E HA -0.092 4.260 4.350 0.003 0.000 0.193 260 E C 0.983 177.619 176.600 0.059 0.000 0.988 260 E CA 0.646 57.072 56.400 0.043 0.000 0.828 260 E CB -0.601 29.080 29.700 -0.033 0.000 0.763 260 E HN 0.296 nan 8.360 nan 0.000 0.478 261 N N 0.598 119.302 118.700 0.008 0.000 2.434 261 N HA 0.072 4.814 4.740 0.003 0.000 0.196 261 N C -0.452 175.044 175.510 -0.024 0.000 1.183 261 N CA 0.520 53.577 53.050 0.012 0.000 0.849 261 N CB 0.184 38.684 38.487 0.023 0.000 0.992 261 N HN 0.105 nan 8.380 nan 0.000 0.460 262 L N 0.482 121.692 121.223 -0.022 0.000 2.362 262 L HA 0.521 4.863 4.340 0.003 0.000 0.275 262 L C -0.340 176.497 176.870 -0.056 0.000 0.998 262 L CA -0.574 54.242 54.840 -0.041 0.000 0.820 262 L CB 2.070 44.111 42.059 -0.030 0.000 1.270 262 L HN -0.206 nan 8.230 nan 0.000 0.415 263 L N 3.344 124.522 121.223 -0.074 0.000 2.301 263 L HA 0.636 4.978 4.340 0.003 0.000 0.264 263 L C -0.874 175.931 176.870 -0.108 0.000 1.016 263 L CA -0.800 53.981 54.840 -0.098 0.000 0.821 263 L CB 2.590 44.587 42.059 -0.103 0.000 1.346 263 L HN 0.446 nan 8.230 nan 0.000 0.429 264 L N 0.778 121.930 121.223 -0.118 0.000 2.333 264 L HA 0.588 4.930 4.340 0.003 0.000 0.280 264 L C 0.462 177.261 176.870 -0.119 0.000 1.004 264 L CA -0.455 54.323 54.840 -0.102 0.000 0.820 264 L CB 1.657 43.664 42.059 -0.087 0.000 1.247 264 L HN 0.638 nan 8.230 nan 0.000 0.416 265 G N 0.745 109.491 108.800 -0.090 0.000 2.525 265 G HA2 0.256 4.218 3.960 0.003 0.000 0.287 265 G HA3 0.256 4.218 3.960 0.003 0.000 0.287 265 G C 0.823 175.673 174.900 -0.083 0.000 1.350 265 G CA -0.204 44.834 45.100 -0.104 0.000 1.039 265 G HN 0.612 nan 8.290 nan 0.000 0.513 266 S N -0.012 115.645 115.700 -0.072 0.000 2.407 266 S HA -0.290 4.182 4.470 0.003 0.000 0.244 266 S C 2.373 176.953 174.600 -0.033 0.000 1.077 266 S CA 2.148 60.322 58.200 -0.044 0.000 1.159 266 S CB -0.485 62.703 63.200 -0.020 0.000 1.045 266 S HN 0.935 nan 8.310 nan 0.000 0.438 267 A N -0.339 122.466 122.820 -0.026 0.000 2.307 267 A HA 0.522 4.844 4.320 0.003 0.000 0.218 267 A C 1.500 179.068 177.584 -0.027 0.000 1.228 267 A CA 0.808 52.831 52.037 -0.024 0.000 0.857 267 A CB -0.746 18.243 19.000 -0.018 0.000 0.897 267 A HN 1.117 nan 8.150 nan 0.000 0.495 268 G N 0.386 109.170 108.800 -0.028 0.000 2.148 268 G HA2 -0.273 3.689 3.960 0.003 0.000 0.254 268 G HA3 -0.273 3.689 3.960 0.003 0.000 0.254 268 G C 0.012 174.926 174.900 0.022 0.000 0.981 268 G CA 0.294 45.385 45.100 -0.015 0.000 0.670 268 G HN 0.943 nan 8.290 nan 0.000 0.528 269 E N 0.643 120.849 120.200 0.010 0.000 2.373 269 E HA 0.371 4.723 4.350 0.003 0.000 0.267 269 E C 0.452 177.073 176.600 0.034 0.000 1.032 269 E CA -0.795 55.626 56.400 0.035 0.000 0.889 269 E CB 1.511 31.221 29.700 0.018 0.000 0.984 269 E HN 0.631 nan 8.360 nan 0.000 0.425 270 L N 2.255 123.519 121.223 0.067 0.000 2.416 270 L HA 0.211 4.553 4.340 0.003 0.000 0.272 270 L C -0.318 176.561 176.870 0.015 0.000 1.161 270 L CA 0.135 54.979 54.840 0.006 0.000 0.845 270 L CB 0.338 42.414 42.059 0.029 0.000 1.119 270 L HN 0.515 nan 8.230 nan 0.000 0.464 271 K N 5.882 126.275 120.400 -0.011 0.000 2.397 271 K HA 0.497 4.819 4.320 0.003 0.000 0.253 271 K C -1.019 175.594 176.600 0.023 0.000 0.932 271 K CA -0.579 55.721 56.287 0.022 0.000 0.795 271 K CB 1.936 34.444 32.500 0.015 0.000 1.159 271 K HN 0.526 nan 8.250 nan 0.000 0.424 272 I N 2.734 123.343 120.570 0.065 0.000 2.533 272 I HA 0.029 4.201 4.170 0.003 0.000 0.284 272 I C 0.886 177.136 176.117 0.222 0.000 1.109 272 I CA 0.190 61.528 61.300 0.063 0.000 1.412 272 I CB 1.218 39.242 38.000 0.041 0.000 1.396 272 I HN 0.836 nan 8.210 nan 0.000 0.543 273 A N 4.721 127.629 122.820 0.148 0.000 1.999 273 A HA 0.085 4.407 4.320 0.003 0.000 0.200 273 A C 0.669 178.418 177.584 0.275 0.000 1.363 273 A CA 0.246 52.394 52.037 0.184 0.000 0.844 273 A CB 0.274 19.301 19.000 0.045 0.000 0.954 273 A HN 0.679 nan 8.150 nan 0.000 0.481 274 D N -0.788 119.720 120.400 0.181 0.000 2.392 274 D HA 0.482 5.124 4.640 0.003 0.000 0.228 274 D C -1.171 175.116 176.300 -0.022 0.000 1.074 274 D CA -0.366 53.721 54.000 0.145 0.000 0.838 274 D CB 0.676 41.535 40.800 0.097 0.000 1.067 274 D HN 0.142 nan 8.370 nan 0.000 0.511 275 F N 1.225 121.144 119.950 -0.052 0.000 2.684 275 F HA 0.265 4.794 4.527 0.003 0.000 0.298 275 F C 2.144 177.818 175.800 -0.210 0.000 1.120 275 F CA -0.543 57.348 58.000 -0.182 0.000 1.332 275 F CB 0.809 39.764 39.000 -0.075 0.000 0.986 275 F HN 0.502 nan 8.300 nan 0.000 0.524 276 G N -0.693 108.025 108.800 -0.137 0.000 2.479 276 G HA2 -0.266 3.696 3.960 0.003 0.000 0.220 276 G HA3 -0.266 3.696 3.960 0.003 0.000 0.220 276 G C 1.053 175.602 174.900 -0.586 0.000 1.115 276 G CA 0.574 45.465 45.100 -0.348 0.000 0.757 276 G HN 0.555 nan 8.290 nan 0.000 0.560 277 W N 0.771 122.001 121.300 -0.117 0.000 2.870 277 W HA 0.344 5.005 4.660 0.003 0.000 0.358 277 W C 1.191 177.652 176.519 -0.096 0.000 1.043 277 W CA -0.189 57.101 57.345 -0.093 0.000 1.692 277 W CB 0.514 29.920 29.460 -0.091 0.000 1.100 277 W HN 0.142 nan 8.180 nan 0.000 0.557 278 S N 0.797 116.508 115.700 0.018 0.000 2.585 278 S HA 0.480 4.952 4.470 0.003 0.000 0.273 278 S C -0.548 174.136 174.600 0.140 0.000 1.339 278 S CA -0.493 57.734 58.200 0.045 0.000 1.028 278 S CB 1.999 65.227 63.200 0.046 0.000 0.906 278 S HN -0.038 nan 8.310 nan 0.000 0.528 279 V N 2.636 122.651 119.914 0.167 0.000 2.841 279 V HA 0.372 4.494 4.120 0.003 0.000 0.310 279 V C -0.935 175.277 176.094 0.196 0.000 1.090 279 V CA -0.870 61.529 62.300 0.164 0.000 0.930 279 V CB 2.017 33.925 31.823 0.142 0.000 1.014 279 V HN 1.115 nan 8.190 nan 0.000 0.425 280 H N 5.534 124.644 119.070 0.067 0.000 2.846 280 H HA 0.569 5.127 4.556 0.003 0.000 0.278 280 H C -0.082 175.260 175.328 0.023 0.000 1.117 280 H CA 0.138 56.213 56.048 0.046 0.000 1.406 280 H CB 1.205 30.983 29.762 0.027 0.000 1.445 280 H HN 0.806 nan 8.280 nan 0.000 0.469 281 A N 7.764 130.465 122.820 -0.198 0.000 2.838 281 A HA 0.243 4.565 4.320 0.003 0.000 0.337 281 A C -1.858 175.539 177.584 -0.312 0.000 1.383 281 A CA -1.319 50.591 52.037 -0.211 0.000 0.985 281 A CB 0.336 19.271 19.000 -0.108 0.000 1.157 281 A HN 0.639 nan 8.150 nan 0.000 0.497 282 P HA -0.072 nan 4.420 nan 0.000 0.221 282 P C 1.086 178.283 177.300 -0.172 0.000 1.155 282 P CA 1.724 64.611 63.100 -0.354 0.000 0.812 282 P CB 0.538 32.025 31.700 -0.356 0.000 0.801 283 S N -2.189 113.425 115.700 -0.144 0.000 3.829 283 S HA 0.174 4.646 4.470 0.003 0.000 0.201 283 S C 0.865 175.408 174.600 -0.094 0.000 1.005 283 S CA -0.092 58.050 58.200 -0.096 0.000 0.935 283 S CB -0.773 62.383 63.200 -0.073 0.000 1.181 283 S HN -0.089 nan 8.310 nan 0.000 0.622 284 S N 2.581 118.224 115.700 -0.094 0.000 2.537 284 S HA 0.326 4.798 4.470 0.003 0.000 0.286 284 S C 0.289 174.818 174.600 -0.118 0.000 1.299 284 S CA -0.333 57.810 58.200 -0.095 0.000 1.067 284 S CB 0.155 63.304 63.200 -0.085 0.000 0.864 284 S HN 0.344 nan 8.310 nan 0.000 0.494 285 R N 1.742 122.167 120.500 -0.125 0.000 2.827 285 R HA 0.176 4.518 4.340 0.003 0.000 0.269 285 R C 0.131 176.290 176.300 -0.236 0.000 1.048 285 R CA -0.155 55.840 56.100 -0.174 0.000 1.173 285 R CB 0.308 30.516 30.300 -0.154 0.000 1.070 285 R HN 0.473 nan 8.270 nan 0.000 0.498 286 R N 0.499 120.746 120.500 -0.421 0.000 2.604 286 R HA 0.298 4.640 4.340 0.003 0.000 0.287 286 R C 0.110 176.079 176.300 -0.551 0.000 0.970 286 R CA -0.601 55.188 56.100 -0.518 0.000 0.946 286 R CB 1.454 31.355 30.300 -0.665 0.000 1.127 286 R HN 0.770 nan 8.270 nan 0.000 0.473 290 C N 1.954 120.948 119.300 -0.511 0.000 3.239 290 C HA 1.094 5.556 4.460 0.003 0.000 0.317 290 C C 0.422 175.009 174.990 -0.671 0.000 1.310 290 C CA 0.030 58.501 59.018 -0.912 0.000 1.371 290 C CB 0.997 27.913 27.740 -1.372 0.000 1.714 290 C HN 2.157 nan 8.230 nan 0.000 0.473 291 G N 1.003 109.352 108.800 -0.752 0.000 2.250 291 G HA2 0.435 4.397 3.960 0.003 0.000 0.252 291 G HA3 0.435 4.397 3.960 0.003 0.000 0.252 291 G C -0.939 173.861 174.900 -0.167 0.000 1.325 291 G CA -0.002 44.907 45.100 -0.319 0.000 1.091 291 G HN 1.304 nan 8.290 nan 0.000 0.476 292 T N 1.282 115.820 114.554 -0.026 0.000 2.824 292 T HA 0.480 4.832 4.350 0.003 0.000 0.282 292 T C 1.428 176.202 174.700 0.124 0.000 0.993 292 T CA 0.266 62.390 62.100 0.041 0.000 0.967 292 T CB 1.777 70.665 68.868 0.034 0.000 0.960 292 T HN 1.260 nan 8.240 nan 0.000 0.441 293 L N 2.896 124.178 121.223 0.099 0.000 2.077 293 L HA -0.253 4.089 4.340 0.003 0.000 0.231 293 L C 1.739 178.722 176.870 0.189 0.000 1.100 293 L CA 2.164 57.090 54.840 0.143 0.000 0.819 293 L CB -0.410 41.714 42.059 0.107 0.000 0.913 293 L HN 0.704 nan 8.230 nan 0.000 0.446 294 D N -2.460 118.070 120.400 0.218 0.000 2.371 294 D HA -0.118 4.524 4.640 0.003 0.000 0.221 294 D C 1.139 177.457 176.300 0.029 0.000 0.986 294 D CA 0.926 55.012 54.000 0.143 0.000 0.899 294 D CB 0.119 40.981 40.800 0.103 0.000 0.902 294 D HN 0.527 nan 8.370 nan 0.000 0.530 295 Y N 0.038 120.411 120.300 0.122 0.000 2.481 295 Y HA 0.239 4.791 4.550 0.003 0.000 0.247 295 Y C 0.784 176.792 175.900 0.180 0.000 1.151 295 Y CA -0.279 57.913 58.100 0.154 0.000 1.238 295 Y CB 0.521 39.025 38.460 0.073 0.000 1.179 295 Y HN -0.222 nan 8.280 nan 0.000 0.524 296 L N 4.568 125.887 121.223 0.161 0.000 2.499 296 L HA 0.100 4.442 4.340 0.003 0.000 0.273 296 L C -2.009 174.669 176.870 -0.319 0.000 1.195 296 L CA -1.713 53.079 54.840 -0.080 0.000 0.882 296 L CB 0.151 42.109 42.059 -0.167 0.000 1.133 296 L HN -0.097 nan 8.230 nan 0.000 0.483 297 P HA 0.104 nan 4.420 nan 0.000 0.272 297 P C -2.241 174.405 177.300 -1.090 0.000 1.230 297 P CA -1.546 60.747 63.100 -1.345 0.000 0.788 297 P CB 0.338 31.575 31.700 -0.772 0.000 0.949 298 P HA -0.169 nan 4.420 nan 0.000 0.218 298 P C 1.374 178.310 177.300 -0.606 0.000 1.149 298 P CA 1.612 64.197 63.100 -0.859 0.000 0.817 298 P CB -0.142 31.016 31.700 -0.903 0.000 0.785 299 E N -0.109 119.753 120.200 -0.564 0.000 2.150 299 E HA -0.139 4.213 4.350 0.003 0.000 0.193 299 E C 1.974 178.402 176.600 -0.286 0.000 0.985 299 E CA 1.025 57.207 56.400 -0.362 0.000 0.814 299 E CB -1.040 28.500 29.700 -0.267 0.000 0.752 299 E HN 0.300 nan 8.360 nan 0.000 0.466 300 M N 0.429 119.817 119.600 -0.353 0.000 2.098 300 M HA -0.063 4.419 4.480 0.003 0.000 0.262 300 M C 2.397 178.485 176.300 -0.355 0.000 1.072 300 M CA 1.023 56.133 55.300 -0.317 0.000 1.133 300 M CB -0.197 32.176 32.600 -0.379 0.000 1.344 300 M HN 0.020 nan 8.290 nan 0.000 0.414 301 I N 0.591 120.880 120.570 -0.467 0.000 2.185 301 I HA -0.289 3.883 4.170 0.003 0.000 0.246 301 I C 1.666 177.565 176.117 -0.363 0.000 1.088 301 I CA 1.947 62.912 61.300 -0.558 0.000 1.347 301 I CB -1.446 36.200 38.000 -0.590 0.000 1.041 301 I HN 0.409 nan 8.210 nan 0.000 0.415 302 E N 0.130 120.165 120.200 -0.274 0.000 2.502 302 E HA 0.149 4.502 4.350 0.003 0.000 0.194 302 E C 1.245 177.764 176.600 -0.136 0.000 1.062 302 E CA 0.460 56.757 56.400 -0.171 0.000 0.867 302 E CB -0.030 29.588 29.700 -0.136 0.000 0.888 302 E HN 0.617 nan 8.360 nan 0.000 0.510 303 G N 2.179 110.887 108.800 -0.153 0.000 2.221 303 G HA2 -0.341 3.621 3.960 0.003 0.000 0.265 303 G HA3 -0.341 3.621 3.960 0.003 0.000 0.265 303 G C -0.038 174.809 174.900 -0.089 0.000 1.041 303 G CA 0.274 45.308 45.100 -0.110 0.000 0.807 303 G HN 0.150 nan 8.290 nan 0.000 0.502 304 R N -1.094 119.346 120.500 -0.099 0.000 2.553 304 R HA 0.716 5.058 4.340 0.003 0.000 0.263 304 R C 1.269 177.528 176.300 -0.069 0.000 1.066 304 R CA -0.873 55.177 56.100 -0.083 0.000 1.135 304 R CB 0.576 30.819 30.300 -0.096 0.000 1.148 304 R HN 0.328 nan 8.270 nan 0.000 0.558 305 M N 1.842 121.397 119.600 -0.076 0.000 2.198 305 M HA 0.126 4.609 4.480 0.003 0.000 0.315 305 M C 0.313 176.575 176.300 -0.062 0.000 1.134 305 M CA 0.471 55.709 55.300 -0.104 0.000 1.171 305 M CB 0.438 32.963 32.600 -0.125 0.000 1.413 305 M HN 0.638 nan 8.290 nan 0.000 0.467 306 H N -0.878 118.130 119.070 -0.105 0.000 2.946 306 H HA 0.672 5.230 4.556 0.003 0.000 0.365 306 H C -1.900 173.374 175.328 -0.090 0.000 1.197 306 H CA -0.997 54.985 56.048 -0.111 0.000 1.131 306 H CB 1.859 31.541 29.762 -0.132 0.000 1.849 306 H HN 0.726 nan 8.280 nan 0.000 0.555 307 D N -0.439 120.018 120.400 0.095 0.000 2.837 307 D HA 0.020 4.663 4.640 0.003 0.000 0.294 307 D C 0.781 177.107 176.300 0.042 0.000 1.158 307 D CA -0.418 53.591 54.000 0.014 0.000 1.073 307 D CB 0.303 41.076 40.800 -0.045 0.000 1.419 307 D HN 0.736 nan 8.370 nan 0.000 0.584 308 E N -0.334 119.820 120.200 -0.077 0.000 2.401 308 E HA -0.142 4.210 4.350 0.003 0.000 0.199 308 E C 1.076 177.639 176.600 -0.062 0.000 1.023 308 E CA 0.622 56.905 56.400 -0.194 0.000 0.859 308 E CB -0.194 29.120 29.700 -0.643 0.000 0.780 308 E HN 0.138 nan 8.360 nan 0.000 0.523 309 K N 1.155 121.554 120.400 -0.001 0.000 2.442 309 K HA -0.059 4.263 4.320 0.003 0.000 0.198 309 K C 2.305 178.965 176.600 0.099 0.000 1.042 309 K CA 1.076 57.402 56.287 0.065 0.000 0.958 309 K CB -0.455 32.071 32.500 0.044 0.000 0.766 309 K HN 0.371 nan 8.250 nan 0.000 0.474 310 V N -0.275 119.674 119.914 0.059 0.000 2.324 310 V HA -0.249 3.873 4.120 0.003 0.000 0.250 310 V C 1.558 177.747 176.094 0.159 0.000 1.060 310 V CA 1.996 64.322 62.300 0.044 0.000 1.042 310 V CB -0.456 31.311 31.823 -0.094 0.000 0.650 310 V HN 0.047 nan 8.190 nan 0.000 0.450 311 D N 0.159 120.668 120.400 0.182 0.000 2.218 311 D HA -0.051 4.591 4.640 0.003 0.000 0.204 311 D C 2.103 178.510 176.300 0.178 0.000 0.976 311 D CA 1.070 55.191 54.000 0.203 0.000 0.853 311 D CB -0.078 40.896 40.800 0.290 0.000 0.939 311 D HN 0.380 nan 8.370 nan 0.000 0.481 312 L N -0.166 121.174 121.223 0.196 0.000 2.095 312 L HA -0.079 4.263 4.340 0.003 0.000 0.204 312 L C 2.272 179.227 176.870 0.143 0.000 1.080 312 L CA 0.832 55.765 54.840 0.155 0.000 0.759 312 L CB -1.051 41.102 42.059 0.156 0.000 0.914 312 L HN 0.322 nan 8.230 nan 0.000 0.439 313 W N 1.239 122.542 121.300 0.006 0.000 2.332 313 W HA -0.234 4.429 4.660 0.004 0.000 0.321 313 W C 2.320 178.829 176.519 -0.016 0.000 1.219 313 W CA 1.866 59.196 57.345 -0.026 0.000 1.277 313 W CB -0.330 29.092 29.460 -0.063 0.000 1.161 313 W HN 0.105 nan 8.180 nan 0.000 0.476 314 S N 1.427 117.276 115.700 0.250 0.000 2.419 314 S HA -0.217 4.255 4.470 0.003 0.000 0.233 314 S C 1.670 176.308 174.600 0.064 0.000 1.016 314 S CA 1.370 59.694 58.200 0.206 0.000 0.974 314 S CB -0.726 62.661 63.200 0.312 0.000 0.786 314 S HN 0.253 nan 8.310 nan 0.000 0.492 315 L N 2.190 123.424 121.223 0.019 0.000 2.046 315 L HA 0.003 4.345 4.340 0.003 0.000 0.208 315 L C 2.260 179.074 176.870 -0.094 0.000 1.077 315 L CA 1.966 56.792 54.840 -0.022 0.000 0.747 315 L CB -1.342 40.726 42.059 0.014 0.000 0.896 315 L HN 0.305 nan 8.230 nan 0.000 0.432 316 G N -1.478 107.215 108.800 -0.177 0.000 2.402 316 G HA2 -0.164 3.798 3.960 0.003 0.000 0.216 316 G HA3 -0.164 3.798 3.960 0.003 0.000 0.216 316 G C 1.557 176.246 174.900 -0.352 0.000 1.162 316 G CA 0.914 45.856 45.100 -0.262 0.000 0.777 316 G HN 0.315 nan 8.290 nan 0.000 0.539 317 V N 0.761 120.382 119.914 -0.488 0.000 2.295 317 V HA -0.156 3.967 4.120 0.003 0.000 0.246 317 V C 2.707 178.608 176.094 -0.321 0.000 1.049 317 V CA 1.760 63.728 62.300 -0.553 0.000 1.024 317 V CB -0.458 30.934 31.823 -0.719 0.000 0.648 317 V HN 0.372 nan 8.190 nan 0.000 0.447 318 L N -0.143 120.990 121.223 -0.151 0.000 2.042 318 L HA -0.209 4.133 4.340 0.003 0.000 0.210 318 L C 2.454 179.045 176.870 -0.465 0.000 1.076 318 L CA 2.450 57.147 54.840 -0.238 0.000 0.749 318 L CB -0.705 41.203 42.059 -0.250 0.000 0.893 318 L HN 0.486 nan 8.230 nan 0.000 0.432 319 C N -1.357 117.816 119.300 -0.212 0.000 2.440 319 C HA -0.190 4.272 4.460 0.003 0.000 0.278 319 C C 2.702 177.749 174.990 0.096 0.000 1.295 319 C CA 0.734 59.760 59.018 0.012 0.000 1.738 319 C CB -1.089 26.698 27.740 0.079 0.000 1.987 319 C HN 0.722 nan 8.230 nan 0.000 0.492 320 Y N 1.796 122.032 120.300 -0.107 0.000 2.145 320 Y HA -0.147 4.404 4.550 0.003 0.000 0.286 320 Y C 2.433 178.318 175.900 -0.025 0.000 1.145 320 Y CA 2.515 60.567 58.100 -0.080 0.000 1.148 320 Y CB -0.659 37.656 38.460 -0.243 0.000 0.981 320 Y HN 0.531 nan 8.280 nan 0.000 0.507 321 E N -0.622 119.681 120.200 0.171 0.000 2.077 321 E HA -0.200 4.152 4.350 0.003 0.000 0.193 321 E C 1.983 178.708 176.600 0.207 0.000 0.989 321 E CA 1.410 57.908 56.400 0.164 0.000 0.800 321 E CB -0.432 29.357 29.700 0.148 0.000 0.746 321 E HN 0.376 nan 8.360 nan 0.000 0.452 322 F N 0.854 120.875 119.950 0.119 0.000 2.087 322 F HA -0.198 4.330 4.527 0.002 0.000 0.299 322 F C 2.149 177.982 175.800 0.055 0.000 1.100 322 F CA 1.148 59.225 58.000 0.129 0.000 1.226 322 F CB -0.787 38.463 39.000 0.417 0.000 0.983 322 F HN 0.133 nan 8.300 nan 0.000 0.479 323 L N -1.659 119.738 121.223 0.291 0.000 2.375 323 L HA -0.021 4.321 4.340 0.003 0.000 0.215 323 L C 1.889 178.890 176.870 0.217 0.000 1.108 323 L CA 0.207 55.192 54.840 0.241 0.000 0.830 323 L CB -0.179 41.995 42.059 0.191 0.000 0.959 323 L HN -0.115 nan 8.230 nan 0.000 0.457 324 V N -1.280 118.659 119.914 0.042 0.000 3.379 324 V HA 0.328 4.450 4.120 0.003 0.000 0.249 324 V C 1.632 177.784 176.094 0.098 0.000 1.184 324 V CA 0.944 63.289 62.300 0.076 0.000 1.106 324 V CB 0.523 32.143 31.823 -0.340 0.000 0.826 324 V HN 0.536 nan 8.190 nan 0.000 0.465 325 G N 1.413 110.242 108.800 0.048 0.000 2.213 325 G HA2 -0.222 3.741 3.960 0.003 0.000 0.236 325 G HA3 -0.222 3.741 3.960 0.003 0.000 0.236 325 G C 0.240 175.189 174.900 0.082 0.000 0.991 325 G CA 0.303 45.422 45.100 0.031 0.000 0.629 325 G HN 0.679 nan 8.290 nan 0.000 0.517 326 K N 0.155 120.627 120.400 0.120 0.000 2.477 326 K HA 0.716 5.038 4.320 0.003 0.000 0.255 326 K C -3.314 173.402 176.600 0.194 0.000 0.952 326 K CA -2.197 54.177 56.287 0.145 0.000 0.826 326 K CB 3.387 35.959 32.500 0.120 0.000 1.331 326 K HN 0.052 nan 8.250 nan 0.000 0.437 327 P HA 0.121 nan 4.420 nan 0.000 0.274 327 P C -2.054 175.074 177.300 -0.285 0.000 1.237 327 P CA -1.298 61.752 63.100 -0.083 0.000 0.793 327 P CB 0.379 31.959 31.700 -0.201 0.000 0.977 328 P HA 0.009 nan 4.420 nan 0.000 0.229 328 P C 0.329 177.033 177.300 -0.993 0.000 1.160 328 P CA 1.254 63.489 63.100 -1.442 0.000 0.777 328 P CB -0.090 30.115 31.700 -2.491 0.000 0.814 329 F N -0.192 119.580 119.950 -0.297 0.000 2.708 329 F HA 0.297 4.826 4.527 0.003 0.000 0.300 329 F C 0.927 176.694 175.800 -0.055 0.000 1.118 329 F CA -1.105 56.816 58.000 -0.131 0.000 1.307 329 F CB -0.344 38.605 39.000 -0.085 0.000 0.986 329 F HN -0.145 nan 8.300 nan 0.000 0.522 330 E N 2.071 122.299 120.200 0.046 0.000 2.415 330 E HA 0.443 4.795 4.350 0.003 0.000 0.263 330 E C -0.290 176.346 176.600 0.060 0.000 0.995 330 E CA -0.034 56.401 56.400 0.058 0.000 0.915 330 E CB 0.648 30.371 29.700 0.039 0.000 0.951 330 E HN 0.328 nan 8.360 nan 0.000 0.449 331 A N 4.327 127.183 122.820 0.061 0.000 2.564 331 A HA 0.322 4.644 4.320 0.003 0.000 0.288 331 A C 0.230 177.830 177.584 0.027 0.000 1.164 331 A CA -0.759 51.302 52.037 0.040 0.000 0.712 331 A CB 1.296 20.320 19.000 0.039 0.000 1.303 331 A HN 0.769 nan 8.150 nan 0.000 0.418 332 N N 0.127 118.832 118.700 0.008 0.000 2.106 332 N HA -0.041 4.701 4.740 0.003 0.000 0.188 332 N C 0.794 176.297 175.510 -0.012 0.000 1.029 332 N CA 2.016 55.067 53.050 0.000 0.000 0.848 332 N CB -0.208 38.273 38.487 -0.009 0.000 1.007 332 N HN 0.886 nan 8.380 nan 0.000 0.423 333 T N -1.903 112.624 114.554 -0.046 0.000 2.888 333 T HA 0.265 4.617 4.350 0.003 0.000 0.284 333 T C 1.225 175.857 174.700 -0.114 0.000 1.017 333 T CA -0.916 61.124 62.100 -0.101 0.000 1.022 333 T CB 1.337 70.092 68.868 -0.189 0.000 1.013 333 T HN 0.311 nan 8.240 nan 0.000 0.465 334 Y N 1.758 121.960 120.300 -0.163 0.000 2.207 334 Y HA -0.155 4.397 4.550 0.003 0.000 0.287 334 Y C 2.271 177.919 175.900 -0.419 0.000 1.156 334 Y CA 1.304 59.221 58.100 -0.306 0.000 1.182 334 Y CB -0.883 37.329 38.460 -0.413 0.000 0.979 334 Y HN 0.579 nan 8.280 nan 0.000 0.521 335 Q N 0.846 120.072 119.800 -0.957 0.000 2.082 335 Q HA -0.257 4.086 4.340 0.003 0.000 0.211 335 Q C 2.221 178.101 176.000 -0.201 0.000 1.002 335 Q CA 2.362 57.805 55.803 -0.601 0.000 0.868 335 Q CB -0.481 27.934 28.738 -0.538 0.000 0.931 335 Q HN 0.644 nan 8.270 nan 0.000 0.414 336 E N -0.703 119.401 120.200 -0.160 0.000 2.152 336 E HA -0.091 4.261 4.350 0.003 0.000 0.192 336 E C 1.724 178.341 176.600 0.029 0.000 0.983 336 E CA 1.486 57.857 56.400 -0.047 0.000 0.818 336 E CB -0.188 29.483 29.700 -0.047 0.000 0.758 336 E HN 0.355 nan 8.360 nan 0.000 0.467 337 T N -0.278 114.303 114.554 0.045 0.000 2.737 337 T HA -0.115 4.237 4.350 0.003 0.000 0.265 337 T C 1.414 176.232 174.700 0.197 0.000 1.038 337 T CA 1.292 63.468 62.100 0.128 0.000 1.144 337 T CB -0.608 68.343 68.868 0.138 0.000 0.866 337 T HN 0.305 nan 8.240 nan 0.000 0.434 338 Y N 1.428 121.742 120.300 0.023 0.000 2.030 338 Y HA -0.330 4.222 4.550 0.004 0.000 0.272 338 Y C 2.812 178.673 175.900 -0.065 0.000 1.185 338 Y CA 1.506 59.592 58.100 -0.022 0.000 1.120 338 Y CB -0.185 38.295 38.460 0.034 0.000 0.955 338 Y HN 0.144 nan 8.280 nan 0.000 0.495 339 K N 0.555 121.044 120.400 0.148 0.000 2.063 339 K HA -0.230 4.092 4.320 0.003 0.000 0.208 339 K C 2.052 178.670 176.600 0.030 0.000 1.048 339 K CA 1.704 58.026 56.287 0.059 0.000 0.928 339 K CB -0.114 32.412 32.500 0.043 0.000 0.713 339 K HN 0.245 nan 8.250 nan 0.000 0.442 340 R N 0.157 120.690 120.500 0.055 0.000 2.090 340 R HA 0.000 4.342 4.340 0.003 0.000 0.228 340 R C 2.342 178.600 176.300 -0.070 0.000 1.110 340 R CA 1.341 57.500 56.100 0.098 0.000 0.973 340 R CB -0.227 30.210 30.300 0.229 0.000 0.869 340 R HN 0.241 nan 8.270 nan 0.000 0.440 341 I N 0.286 120.661 120.570 -0.325 0.000 2.179 341 I HA -0.289 3.883 4.170 0.003 0.000 0.242 341 I C 2.056 177.961 176.117 -0.353 0.000 1.088 341 I CA 1.312 62.192 61.300 -0.700 0.000 1.357 341 I CB -0.258 37.428 38.000 -0.524 0.000 1.051 341 I HN 0.092 nan 8.210 nan 0.000 0.409 342 S N 0.437 116.022 115.700 -0.191 0.000 2.368 342 S HA -0.136 4.336 4.470 0.003 0.000 0.225 342 S C 1.935 176.550 174.600 0.025 0.000 1.030 342 S CA 1.246 59.409 58.200 -0.062 0.000 0.999 342 S CB -0.265 62.906 63.200 -0.050 0.000 0.844 342 S HN 0.391 nan 8.310 nan 0.000 0.459 343 R N 0.766 121.271 120.500 0.007 0.000 2.313 343 R HA 0.175 4.517 4.340 0.003 0.000 0.199 343 R C 0.081 176.448 176.300 0.111 0.000 0.958 343 R CA 0.066 56.182 56.100 0.026 0.000 1.047 343 R CB -0.041 30.275 30.300 0.027 0.000 0.955 343 R HN 0.122 nan 8.270 nan 0.000 0.481 344 V N 2.122 122.137 119.914 0.168 0.000 5.691 344 V HA -0.259 3.863 4.120 0.003 0.000 0.288 344 V C -0.414 175.978 176.094 0.495 0.000 0.615 344 V CA 1.280 63.817 62.300 0.395 0.000 0.619 344 V CB -1.828 30.251 31.823 0.428 0.000 0.296 344 V HN 0.432 nan 8.190 nan 0.000 0.834 345 E N 1.335 121.807 120.200 0.454 0.000 2.001 345 E HA 0.624 4.976 4.350 0.003 0.000 0.279 345 E C -0.199 176.625 176.600 0.373 0.000 1.045 345 E CA -0.262 56.321 56.400 0.305 0.000 0.833 345 E CB 0.811 30.612 29.700 0.170 0.000 1.077 345 E HN 0.686 nan 8.360 nan 0.000 0.397 346 F N -0.180 119.713 119.950 -0.095 0.000 2.713 346 F HA 0.657 5.185 4.527 0.002 0.000 0.311 346 F C -0.963 174.607 175.800 -0.384 0.000 1.141 346 F CA -0.906 56.866 58.000 -0.381 0.000 0.939 346 F CB 1.496 39.950 39.000 -0.910 0.000 1.325 346 F HN 0.147 nan 8.300 nan 0.000 0.453 347 T N -0.946 113.259 114.554 -0.582 0.000 2.883 347 T HA 0.719 5.071 4.350 0.003 0.000 0.296 347 T C -1.420 173.047 174.700 -0.387 0.000 1.117 347 T CA -0.738 61.035 62.100 -0.544 0.000 1.006 347 T CB 1.837 70.564 68.868 -0.235 0.000 1.191 347 T HN 0.579 nan 8.240 nan 0.000 0.508 348 F N 1.135 121.011 119.950 -0.124 0.000 2.458 348 F HA 0.604 5.135 4.527 0.006 0.000 0.330 348 F C -2.049 173.631 175.800 -0.200 0.000 1.082 348 F CA -2.204 55.735 58.000 -0.102 0.000 0.995 348 F CB 1.246 40.151 39.000 -0.159 0.000 1.170 348 F HN 0.403 nan 8.300 nan 0.000 0.478 349 P HA 0.098 nan 4.420 nan 0.000 0.272 349 P C 0.234 177.336 177.300 -0.330 0.000 1.223 349 P CA -0.198 62.721 63.100 -0.302 0.000 0.784 349 P CB 0.733 32.026 31.700 -0.678 0.000 0.923 350 D N 1.011 121.327 120.400 -0.139 0.000 2.190 350 D HA -0.166 4.476 4.640 0.003 0.000 0.200 350 D C 1.555 177.829 176.300 -0.043 0.000 0.992 350 D CA 1.460 55.426 54.000 -0.057 0.000 0.854 350 D CB -0.205 40.610 40.800 0.026 0.000 0.936 350 D HN 0.532 nan 8.370 nan 0.000 0.462 351 F N 0.587 120.531 119.950 -0.010 0.000 2.451 351 F HA 0.058 4.587 4.527 0.003 0.000 0.299 351 F C 0.939 176.720 175.800 -0.031 0.000 1.101 351 F CA -0.141 57.851 58.000 -0.014 0.000 1.436 351 F CB -0.685 38.312 39.000 -0.005 0.000 1.074 351 F HN -0.351 nan 8.300 nan 0.000 0.553 352 V N 2.955 122.656 119.914 -0.356 0.000 2.521 352 V HA 0.110 4.232 4.120 0.003 0.000 0.286 352 V C 0.791 176.748 176.094 -0.229 0.000 1.034 352 V CA -0.164 61.957 62.300 -0.299 0.000 1.045 352 V CB 0.553 32.112 31.823 -0.439 0.000 0.974 352 V HN 0.498 nan 8.190 nan 0.000 0.480 353 T N 1.208 115.673 114.554 -0.149 0.000 2.904 353 T HA 0.206 4.559 4.350 0.003 0.000 0.290 353 T C 1.095 175.645 174.700 -0.250 0.000 1.018 353 T CA -0.353 61.679 62.100 -0.113 0.000 1.075 353 T CB 1.236 70.133 68.868 0.049 0.000 0.986 353 T HN 0.760 nan 8.240 nan 0.000 0.523 354 E N 1.994 122.090 120.200 -0.172 0.000 2.108 354 E HA -0.223 4.129 4.350 0.003 0.000 0.203 354 E C 2.180 178.660 176.600 -0.201 0.000 1.022 354 E CA 1.884 58.173 56.400 -0.186 0.000 0.823 354 E CB -0.872 28.776 29.700 -0.087 0.000 0.744 354 E HN 0.953 nan 8.360 nan 0.000 0.456 355 G N 0.358 109.086 108.800 -0.120 0.000 2.422 355 G HA2 -0.220 3.742 3.960 0.003 0.000 0.218 355 G HA3 -0.220 3.742 3.960 0.003 0.000 0.218 355 G C 1.631 176.220 174.900 -0.518 0.000 1.146 355 G CA 1.025 46.091 45.100 -0.057 0.000 0.769 355 G HN 0.423 nan 8.290 nan 0.000 0.547 356 A N 0.796 122.964 122.820 -1.087 0.000 1.898 356 A HA 0.019 4.341 4.320 0.003 0.000 0.216 356 A C 2.435 179.546 177.584 -0.789 0.000 1.181 356 A CA 1.533 52.720 52.037 -1.417 0.000 0.620 356 A CB -0.368 17.878 19.000 -1.256 0.000 0.819 356 A HN 0.347 nan 8.150 nan 0.000 0.442 357 R N -0.629 119.425 120.500 -0.743 0.000 2.073 357 R HA -0.173 4.169 4.340 0.003 0.000 0.234 357 R C 2.033 178.120 176.300 -0.355 0.000 1.134 357 R CA 1.728 57.291 56.100 -0.895 0.000 0.952 357 R CB -0.503 29.182 30.300 -1.025 0.000 0.850 357 R HN 0.703 nan 8.270 nan 0.000 0.433 358 D N 0.412 120.667 120.400 -0.243 0.000 2.092 358 D HA -0.186 4.456 4.640 0.003 0.000 0.193 358 D C 1.832 178.099 176.300 -0.056 0.000 0.994 358 D CA 0.898 54.867 54.000 -0.051 0.000 0.828 358 D CB 0.016 40.863 40.800 0.078 0.000 0.963 358 D HN 0.000 nan 8.370 nan 0.000 0.450 359 L N 0.466 121.535 121.223 -0.256 0.000 1.989 359 L HA -0.120 4.222 4.340 0.003 0.000 0.211 359 L C 2.125 178.894 176.870 -0.169 0.000 1.071 359 L CA 1.657 56.256 54.840 -0.401 0.000 0.749 359 L CB -0.715 40.961 42.059 -0.638 0.000 0.890 359 L HN 0.255 nan 8.230 nan 0.000 0.431 360 I N -1.087 119.411 120.570 -0.121 0.000 2.226 360 I HA -0.293 3.879 4.170 0.003 0.000 0.245 360 I C 2.354 178.532 176.117 0.103 0.000 1.100 360 I CA 1.418 62.731 61.300 0.021 0.000 1.374 360 I CB -0.351 37.785 38.000 0.228 0.000 1.057 360 I HN 0.219 nan 8.210 nan 0.000 0.413 361 S N 0.250 116.077 115.700 0.213 0.000 2.383 361 S HA -0.117 4.355 4.470 0.003 0.000 0.227 361 S C 2.033 176.716 174.600 0.138 0.000 1.026 361 S CA 1.023 59.375 58.200 0.252 0.000 0.981 361 S CB -0.234 63.113 63.200 0.245 0.000 0.818 361 S HN 0.375 nan 8.310 nan 0.000 0.472 362 R N 0.672 121.222 120.500 0.084 0.000 2.092 362 R HA 0.055 4.397 4.340 0.003 0.000 0.231 362 R C 2.102 178.442 176.300 0.067 0.000 1.119 362 R CA 0.977 57.126 56.100 0.080 0.000 0.970 362 R CB -0.475 29.872 30.300 0.078 0.000 0.864 362 R HN 0.366 nan 8.270 nan 0.000 0.440 363 L N 0.604 121.838 121.223 0.017 0.000 2.156 363 L HA -0.039 4.303 4.340 0.003 0.000 0.208 363 L C 1.227 178.077 176.870 -0.035 0.000 1.095 363 L CA 0.646 55.481 54.840 -0.009 0.000 0.770 363 L CB -0.018 41.997 42.059 -0.073 0.000 0.914 363 L HN 0.118 nan 8.230 nan 0.000 0.439 364 L N 1.195 122.361 121.223 -0.097 0.000 2.865 364 L HA 0.174 4.517 4.340 0.003 0.000 0.233 364 L C -0.108 176.873 176.870 0.185 0.000 1.320 364 L CA -0.086 54.622 54.840 -0.220 0.000 1.225 364 L CB -0.280 41.459 42.059 -0.532 0.000 1.542 364 L HN 0.030 nan 8.230 nan 0.000 0.432 365 K N 0.106 120.685 120.400 0.297 0.000 2.185 365 K HA 0.144 4.466 4.320 0.003 0.000 0.269 365 K C 0.922 177.728 176.600 0.342 0.000 0.987 365 K CA -0.511 55.950 56.287 0.290 0.000 0.865 365 K CB 1.714 34.329 32.500 0.193 0.000 1.090 365 K HN 0.214 nan 8.250 nan 0.000 0.450 366 H N 2.614 121.802 119.070 0.197 0.000 2.352 366 H HA -0.137 4.421 4.556 0.003 0.000 0.299 366 H C -0.020 175.309 175.328 0.002 0.000 1.097 366 H CA 1.404 57.489 56.048 0.062 0.000 1.311 366 H CB 0.570 30.348 29.762 0.028 0.000 1.377 366 H HN 0.565 nan 8.280 nan 0.000 0.504 367 N N 1.254 120.027 118.700 0.122 0.000 2.411 367 N HA 0.001 4.743 4.740 0.003 0.000 0.259 367 N C -1.807 173.722 175.510 0.032 0.000 1.103 367 N CA -1.604 51.477 53.050 0.052 0.000 0.954 367 N CB 1.547 40.092 38.487 0.096 0.000 1.085 367 N HN 0.176 nan 8.380 nan 0.000 0.485 368 P HA -0.131 nan 4.420 nan 0.000 0.218 368 P C 1.342 178.662 177.300 0.033 0.000 1.149 368 P CA 0.874 63.977 63.100 0.004 0.000 0.817 368 P CB 0.179 31.854 31.700 -0.042 0.000 0.785 369 S N -0.600 115.113 115.700 0.023 0.000 2.419 369 S HA -0.169 4.303 4.470 0.003 0.000 0.235 369 S C 1.877 176.506 174.600 0.049 0.000 1.019 369 S CA 1.089 59.308 58.200 0.031 0.000 0.982 369 S CB -0.763 62.450 63.200 0.022 0.000 0.789 369 S HN 0.099 nan 8.310 nan 0.000 0.490 370 Q N 0.407 120.245 119.800 0.063 0.000 2.451 370 Q HA 0.175 4.517 4.340 0.003 0.000 0.206 370 Q C 0.440 176.493 176.000 0.088 0.000 0.947 370 Q CA 0.258 56.106 55.803 0.076 0.000 0.937 370 Q CB 0.035 28.826 28.738 0.089 0.000 1.025 370 Q HN 0.560 nan 8.270 nan 0.000 0.511 371 R N 1.835 122.390 120.500 0.092 0.000 2.539 371 R HA 0.197 4.539 4.340 0.003 0.000 0.275 371 R C -2.080 174.277 176.300 0.094 0.000 1.077 371 R CA -1.456 54.706 56.100 0.104 0.000 1.097 371 R CB 0.067 30.440 30.300 0.122 0.000 1.018 371 R HN -0.003 nan 8.270 nan 0.000 0.483 372 P HA 0.042 nan 4.420 nan 0.000 0.274 372 P C -0.519 176.841 177.300 0.101 0.000 1.256 372 P CA -0.226 62.932 63.100 0.097 0.000 0.795 372 P CB 0.602 32.365 31.700 0.105 0.000 1.038 373 M N 0.718 120.378 119.600 0.099 0.000 2.228 373 M HA 0.155 4.637 4.480 0.003 0.000 0.326 373 M C 1.740 178.106 176.300 0.111 0.000 1.122 373 M CA -0.417 54.947 55.300 0.106 0.000 1.161 373 M CB -0.226 32.430 32.600 0.094 0.000 1.437 373 M HN 0.291 nan 8.290 nan 0.000 0.465 374 L N 1.291 122.584 121.223 0.118 0.000 2.141 374 L HA -0.184 4.158 4.340 0.003 0.000 0.209 374 L C 2.389 179.319 176.870 0.099 0.000 1.094 374 L CA 1.069 55.971 54.840 0.103 0.000 0.763 374 L CB -0.544 41.566 42.059 0.085 0.000 0.908 374 L HN 0.698 nan 8.230 nan 0.000 0.437 375 R N 0.241 120.799 120.500 0.098 0.000 2.120 375 R HA -0.165 4.177 4.340 0.003 0.000 0.234 375 R C 1.656 178.016 176.300 0.099 0.000 1.123 375 R CA 1.402 57.558 56.100 0.093 0.000 0.975 375 R CB -0.551 29.799 30.300 0.084 0.000 0.866 375 R HN 0.430 nan 8.270 nan 0.000 0.446 376 E N 1.184 121.448 120.200 0.106 0.000 2.047 376 E HA -0.115 4.237 4.350 0.003 0.000 0.191 376 E C 2.231 178.928 176.600 0.161 0.000 0.987 376 E CA 1.432 57.905 56.400 0.122 0.000 0.799 376 E CB -0.105 29.666 29.700 0.119 0.000 0.752 376 E HN 0.156 nan 8.360 nan 0.000 0.449 377 V N 1.953 121.955 119.914 0.147 0.000 2.252 377 V HA -0.283 3.839 4.120 0.003 0.000 0.249 377 V C 2.436 178.635 176.094 0.176 0.000 1.056 377 V CA 1.683 64.078 62.300 0.158 0.000 1.022 377 V CB -0.520 31.374 31.823 0.118 0.000 0.641 377 V HN 0.247 nan 8.190 nan 0.000 0.445 378 L N -0.580 120.724 121.223 0.136 0.000 2.191 378 L HA -0.161 4.181 4.340 0.003 0.000 0.212 378 L C 2.249 179.189 176.870 0.118 0.000 1.103 378 L CA 1.482 56.393 54.840 0.118 0.000 0.769 378 L CB -0.400 41.716 42.059 0.096 0.000 0.908 378 L HN 0.403 nan 8.230 nan 0.000 0.438 379 E N -2.076 118.199 120.200 0.126 0.000 2.474 379 E HA -0.009 4.343 4.350 0.003 0.000 0.195 379 E C 0.383 177.058 176.600 0.126 0.000 1.039 379 E CA -0.239 56.224 56.400 0.104 0.000 0.881 379 E CB 0.209 29.955 29.700 0.078 0.000 0.970 379 E HN 0.321 nan 8.360 nan 0.000 0.486 380 H N 1.499 120.628 119.070 0.098 0.000 2.964 380 H HA -0.005 4.561 4.556 0.016 0.000 0.328 380 H C -1.801 173.605 175.328 0.131 0.000 1.030 380 H CA -1.216 54.906 56.048 0.123 0.000 1.445 380 H CB 1.295 31.156 29.762 0.166 0.000 1.449 380 H HN -0.078 nan 8.280 nan 0.000 0.581 381 P HA -0.136 nan 4.420 nan 0.000 0.220 381 P C 1.393 178.794 177.300 0.169 0.000 1.148 381 P CA 1.001 64.092 63.100 -0.015 0.000 0.803 381 P CB -0.137 31.502 31.700 -0.103 0.000 0.782 382 W N 0.048 121.473 121.300 0.207 0.000 2.402 382 W HA -0.100 4.558 4.660 -0.003 0.000 0.286 382 W C 1.768 178.385 176.519 0.163 0.000 1.221 382 W CA 1.104 58.577 57.345 0.213 0.000 1.257 382 W CB -0.423 29.193 29.460 0.261 0.000 1.120 382 W HN -0.229 nan 8.180 nan 0.000 0.551 383 I N 0.606 121.353 120.570 0.296 0.000 2.193 383 I HA -0.244 3.928 4.170 0.003 0.000 0.240 383 I C 2.655 178.734 176.117 -0.063 0.000 1.084 383 I CA 2.163 63.486 61.300 0.038 0.000 1.365 383 I CB -1.764 36.355 38.000 0.198 0.000 1.064 383 I HN 0.109 nan 8.210 nan 0.000 0.410 384 T N 0.122 114.687 114.554 0.019 0.000 2.759 384 T HA -0.149 4.203 4.350 0.003 0.000 0.269 384 T C 1.931 176.593 174.700 -0.063 0.000 1.042 384 T CA 1.376 63.467 62.100 -0.015 0.000 1.140 384 T CB -0.613 68.263 68.868 0.014 0.000 0.864 384 T HN 0.288 nan 8.240 nan 0.000 0.455 385 A N 1.501 124.276 122.820 -0.076 0.000 2.119 385 A HA 0.062 4.384 4.320 0.003 0.000 0.217 385 A C 2.317 179.798 177.584 -0.171 0.000 1.153 385 A CA 1.089 53.069 52.037 -0.095 0.000 0.692 385 A CB -0.345 18.622 19.000 -0.054 0.000 0.799 385 A HN 0.621 nan 8.150 nan 0.000 0.458 386 N N -0.812 117.720 118.700 -0.280 0.000 2.382 386 N HA 0.026 4.768 4.740 0.003 0.000 0.200 386 N C 0.554 175.890 175.510 -0.291 0.000 1.122 386 N CA 0.737 53.570 53.050 -0.362 0.000 0.870 386 N CB 0.379 38.448 38.487 -0.698 0.000 1.176 386 N HN 0.494 nan 8.380 nan 0.000 0.474 387 S N 1.028 116.584 115.700 -0.239 0.000 2.617 387 S HA 0.344 4.816 4.470 0.003 0.000 0.269 387 S C 0.766 175.291 174.600 -0.125 0.000 1.292 387 S CA -0.672 57.424 58.200 -0.173 0.000 1.010 387 S CB 1.464 64.591 63.200 -0.122 0.000 0.944 387 S HN 0.219 nan 8.310 nan 0.000 0.536 388 S N 1.113 116.745 115.700 -0.112 0.000 2.617 388 S HA 0.562 5.034 4.470 0.003 0.000 0.259 388 S C 0.772 175.336 174.600 -0.061 0.000 1.301 388 S CA -0.281 57.866 58.200 -0.089 0.000 0.984 388 S CB -0.434 62.711 63.200 -0.092 0.000 0.954 388 S HN 1.321 nan 8.310 nan 0.000 0.572 389 K N 0.000 120.369 120.400 -0.051 0.000 2.780 389 K HA 0.000 4.322 4.320 0.003 0.000 0.191 389 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 389 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543