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 2np8_1_A DATA FIRST_RESID 127 DATA SEQUENCE QWALEDFEIG RPLGKGKFGN VYLAREKQSK FILALKVLFK AQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIADFG DATA SEQUENCE WSVHAPSSRX XXXXXTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SS 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 127 Q HA 0.000 nan 4.340 nan 0.000 0.214 127 Q C 0.000 175.751 176.000 -0.416 0.000 1.003 127 Q CA 0.000 55.592 55.803 -0.352 0.000 1.022 127 Q CB 0.000 28.601 28.738 -0.228 0.000 1.108 128 W N 2.074 123.235 121.300 -0.232 0.000 2.202 128 W HA 0.638 5.309 4.660 0.018 0.000 0.332 128 W C 0.541 176.616 176.519 -0.741 0.000 1.263 128 W CA -0.045 57.034 57.345 -0.443 0.000 1.223 128 W CB 1.230 30.467 29.460 -0.372 0.000 1.128 128 W HN 0.663 nan 8.180 nan 0.000 0.573 129 A N 2.117 124.639 122.820 -0.496 0.000 2.527 129 A HA 0.415 4.747 4.320 0.020 0.000 0.293 129 A C 0.150 177.474 177.584 -0.432 0.000 1.117 129 A CA -0.737 50.983 52.037 -0.528 0.000 0.723 129 A CB 1.316 20.195 19.000 -0.201 0.000 1.313 129 A HN 0.806 nan 8.150 nan 0.000 0.411 130 L N 0.400 121.533 121.223 -0.150 0.000 2.127 130 L HA -0.164 4.188 4.340 0.020 0.000 0.211 130 L C 2.597 179.512 176.870 0.075 0.000 1.089 130 L CA 2.361 57.224 54.840 0.038 0.000 0.757 130 L CB -0.260 41.763 42.059 -0.060 0.000 0.899 130 L HN 1.065 nan 8.230 nan 0.000 0.434 131 E N -1.009 119.180 120.200 -0.018 0.000 2.265 131 E HA -0.249 4.113 4.350 0.020 0.000 0.196 131 E C 0.899 177.452 176.600 -0.078 0.000 0.996 131 E CA 1.212 57.592 56.400 -0.034 0.000 0.832 131 E CB -0.274 29.395 29.700 -0.051 0.000 0.756 131 E HN 0.521 nan 8.360 nan 0.000 0.491 132 D N -0.016 120.287 120.400 -0.162 0.000 2.363 132 D HA 0.035 4.687 4.640 0.020 0.000 0.220 132 D C -0.317 175.609 176.300 -0.624 0.000 0.994 132 D CA 0.607 54.371 54.000 -0.394 0.000 0.890 132 D CB 0.011 40.521 40.800 -0.482 0.000 0.906 132 D HN 0.162 nan 8.370 nan 0.000 0.530 133 F N 0.706 120.628 119.950 -0.046 0.000 2.551 133 F HA 0.309 4.847 4.527 0.019 0.000 0.316 133 F C 0.563 176.345 175.800 -0.030 0.000 1.089 133 F CA -1.091 56.885 58.000 -0.041 0.000 0.915 133 F CB 1.635 40.609 39.000 -0.043 0.000 1.186 133 F HN -0.410 nan 8.300 nan 0.000 0.456 134 E N 3.404 123.696 120.200 0.153 0.000 2.200 134 E HA 0.377 4.739 4.350 0.020 0.000 0.283 134 E C -0.677 175.976 176.600 0.089 0.000 1.015 134 E CA -0.595 55.857 56.400 0.087 0.000 0.819 134 E CB 1.362 31.090 29.700 0.048 0.000 1.081 134 E HN 0.272 nan 8.360 nan 0.000 0.397 135 I N 2.372 122.968 120.570 0.043 0.000 2.440 135 I HA 0.310 4.492 4.170 0.020 0.000 0.294 135 I C 0.936 177.065 176.117 0.021 0.000 0.995 135 I CA -0.052 61.254 61.300 0.010 0.000 1.306 135 I CB 0.934 38.878 38.000 -0.093 0.000 1.407 135 I HN 0.619 nan 8.210 nan 0.000 0.501 136 G N 5.829 114.659 108.800 0.050 0.000 3.135 136 G HA2 0.447 4.419 3.960 0.020 0.000 0.159 136 G HA3 0.447 4.419 3.960 0.020 0.000 0.159 136 G C -0.211 174.760 174.900 0.118 0.000 1.244 136 G CA -0.820 44.313 45.100 0.055 0.000 0.965 136 G HN 0.658 nan 8.290 nan 0.000 0.599 137 R N 0.191 120.747 120.500 0.094 0.000 2.679 137 R HA 0.304 4.655 4.340 0.020 0.000 0.268 137 R C -2.665 173.733 176.300 0.163 0.000 1.044 137 R CA -0.845 55.325 56.100 0.117 0.000 1.105 137 R CB -0.115 30.224 30.300 0.064 0.000 0.989 137 R HN 0.083 nan 8.270 nan 0.000 0.447 138 P HA 0.021 nan 4.420 nan 0.000 0.271 138 P C 0.002 177.263 177.300 -0.066 0.000 1.220 138 P CA -0.039 63.021 63.100 -0.067 0.000 0.768 138 P CB 0.675 32.322 31.700 -0.090 0.000 0.848 139 L N 1.597 122.757 121.223 -0.106 0.000 2.168 139 L HA 0.312 4.663 4.340 0.020 0.000 0.203 139 L C 1.325 178.166 176.870 -0.048 0.000 1.078 139 L CA 0.877 55.699 54.840 -0.030 0.000 0.780 139 L CB -0.470 41.600 42.059 0.019 0.000 0.939 139 L HN 0.491 nan 8.230 nan 0.000 0.451 140 G N -1.140 107.595 108.800 -0.107 0.000 2.692 140 G HA2 0.396 4.368 3.960 0.020 0.000 0.291 140 G HA3 0.396 4.368 3.960 0.020 0.000 0.291 140 G C -0.594 174.232 174.900 -0.123 0.000 1.423 140 G CA -0.442 44.605 45.100 -0.088 0.000 0.843 140 G HN -0.163 nan 8.290 nan 0.000 0.486 141 K N -0.105 120.243 120.400 -0.087 0.000 2.358 141 K HA 0.399 4.731 4.320 0.020 0.000 0.200 141 K C 1.281 177.844 176.600 -0.061 0.000 1.030 141 K CA 0.476 56.717 56.287 -0.078 0.000 1.097 141 K CB 0.734 33.199 32.500 -0.057 0.000 0.862 141 K HN 1.209 nan 8.250 nan 0.000 0.534 142 G N 2.597 111.364 108.800 -0.056 0.000 2.914 142 G HA2 -0.369 3.603 3.960 0.020 0.000 0.254 142 G HA3 -0.369 3.603 3.960 0.020 0.000 0.254 142 G C 0.528 175.394 174.900 -0.057 0.000 1.449 142 G CA 0.316 45.401 45.100 -0.026 0.000 0.925 142 G HN 0.280 nan 8.290 nan 0.000 0.555 143 K N -0.951 119.435 120.400 -0.024 0.000 1.991 143 K HA 0.077 4.408 4.320 0.020 0.000 0.207 143 K C 1.668 177.962 176.600 -0.510 0.000 1.045 143 K CA 1.900 58.048 56.287 -0.232 0.000 0.937 143 K CB 0.067 32.578 32.500 0.018 0.000 0.720 143 K HN 0.428 nan 8.250 nan 0.000 0.438 144 F N 0.788 120.758 119.950 0.033 0.000 2.735 144 F HA 0.402 4.939 4.527 0.016 0.000 0.308 144 F C 0.543 176.425 175.800 0.138 0.000 1.112 144 F CA -0.101 57.918 58.000 0.032 0.000 1.235 144 F CB 1.873 40.873 39.000 0.000 0.000 1.027 144 F HN 0.372 nan 8.300 nan 0.000 0.528 145 G N -0.084 108.848 108.800 0.220 0.000 2.350 145 G HA2 0.008 3.980 3.960 0.020 0.000 0.304 145 G HA3 0.008 3.980 3.960 0.020 0.000 0.304 145 G C -1.494 173.480 174.900 0.123 0.000 1.421 145 G CA -1.289 43.960 45.100 0.248 0.000 0.934 145 G HN -0.119 nan 8.290 nan 0.000 0.632 146 N N -1.010 117.743 118.700 0.088 0.000 2.444 146 N HA 0.421 5.173 4.740 0.020 0.000 0.255 146 N C 0.019 175.415 175.510 -0.191 0.000 1.255 146 N CA -0.087 52.879 53.050 -0.141 0.000 0.933 146 N CB 1.725 39.979 38.487 -0.388 0.000 1.143 146 N HN 0.413 nan 8.380 nan 0.000 0.453 147 V N 1.711 121.452 119.914 -0.288 0.000 2.435 147 V HA 0.363 4.495 4.120 0.020 0.000 0.290 147 V C -0.794 175.078 176.094 -0.370 0.000 1.030 147 V CA -0.575 61.615 62.300 -0.184 0.000 0.881 147 V CB 0.323 32.113 31.823 -0.056 0.000 0.983 147 V HN 0.474 nan 8.190 nan 0.000 0.445 148 Y N 2.662 122.982 120.300 0.034 0.000 2.485 148 Y HA 0.517 5.078 4.550 0.018 0.000 0.345 148 Y C 0.130 176.021 175.900 -0.015 0.000 0.998 148 Y CA -0.923 57.189 58.100 0.019 0.000 1.059 148 Y CB 1.672 40.149 38.460 0.028 0.000 1.234 148 Y HN 0.401 nan 8.280 nan 0.000 0.461 149 L N 2.744 124.031 121.223 0.108 0.000 2.416 149 L HA 0.614 4.965 4.340 0.020 0.000 0.272 149 L C -0.279 176.596 176.870 0.008 0.000 1.161 149 L CA 0.011 54.822 54.840 -0.049 0.000 0.845 149 L CB 0.483 42.454 42.059 -0.146 0.000 1.119 149 L HN 0.893 nan 8.230 nan 0.000 0.464 150 A N 6.049 128.854 122.820 -0.024 0.000 2.572 150 A HA 0.690 5.022 4.320 0.020 0.000 0.295 150 A C -1.097 176.534 177.584 0.078 0.000 1.072 150 A CA -0.752 51.312 52.037 0.044 0.000 0.691 150 A CB 1.791 20.812 19.000 0.034 0.000 1.291 150 A HN 0.765 nan 8.150 nan 0.000 0.404 151 R N 1.289 121.870 120.500 0.135 0.000 2.480 151 R HA 0.358 4.710 4.340 0.020 0.000 0.306 151 R C -0.852 175.563 176.300 0.193 0.000 0.958 151 R CA -0.455 55.727 56.100 0.137 0.000 0.861 151 R CB 1.274 31.609 30.300 0.057 0.000 1.171 151 R HN 0.797 nan 8.270 nan 0.000 0.445 152 E N 3.703 124.017 120.200 0.189 0.000 2.344 152 E HA -0.001 4.361 4.350 0.020 0.000 0.270 152 E C -0.118 176.450 176.600 -0.053 0.000 1.021 152 E CA 0.358 56.721 56.400 -0.061 0.000 0.887 152 E CB 1.123 30.752 29.700 -0.119 0.000 0.997 152 E HN 0.600 nan 8.360 nan 0.000 0.429 153 K N 3.070 123.393 120.400 -0.127 0.000 2.025 153 K HA -0.157 4.175 4.320 0.020 0.000 0.207 153 K C 2.059 178.639 176.600 -0.034 0.000 1.049 153 K CA 1.173 57.422 56.287 -0.063 0.000 0.933 153 K CB 0.058 32.509 32.500 -0.081 0.000 0.714 153 K HN 0.520 nan 8.250 nan 0.000 0.438 154 Q N 0.288 120.066 119.800 -0.037 0.000 2.002 154 Q HA -0.166 4.186 4.340 0.020 0.000 0.204 154 Q C 2.204 178.209 176.000 0.009 0.000 0.988 154 Q CA 2.355 58.148 55.803 -0.016 0.000 0.843 154 Q CB -0.054 28.675 28.738 -0.014 0.000 0.908 154 Q HN 0.356 nan 8.270 nan 0.000 0.420 155 S N -1.009 114.711 115.700 0.034 0.000 2.503 155 S HA 0.099 4.581 4.470 0.020 0.000 0.217 155 S C 0.394 175.049 174.600 0.091 0.000 0.999 155 S CA 0.232 58.473 58.200 0.068 0.000 0.914 155 S CB 0.271 63.527 63.200 0.092 0.000 0.782 155 S HN 0.317 nan 8.310 nan 0.000 0.520 156 K N -0.286 120.161 120.400 0.078 0.000 3.281 156 K HA -0.185 4.147 4.320 0.020 0.000 0.295 156 K C -0.474 176.187 176.600 0.101 0.000 1.233 156 K CA 0.619 56.948 56.287 0.069 0.000 0.866 156 K CB -2.479 30.043 32.500 0.037 0.000 1.265 156 K HN 0.528 nan 8.250 nan 0.000 0.482 157 F N 2.222 122.169 119.950 -0.006 0.000 2.506 157 F HA 0.135 4.674 4.527 0.019 0.000 0.371 157 F C 0.778 176.594 175.800 0.026 0.000 1.078 157 F CA -0.605 57.395 58.000 -0.001 0.000 1.195 157 F CB 0.436 39.412 39.000 -0.040 0.000 1.099 157 F HN -0.069 nan 8.300 nan 0.000 0.548 158 I N 7.801 128.223 120.570 -0.246 0.000 2.441 158 I HA 0.206 4.388 4.170 0.020 0.000 0.287 158 I C -0.229 175.879 176.117 -0.014 0.000 1.049 158 I CA -0.226 61.003 61.300 -0.119 0.000 1.381 158 I CB 0.587 38.499 38.000 -0.147 0.000 1.409 158 I HN 0.555 nan 8.210 nan 0.000 0.523 159 L N 4.308 125.602 121.223 0.119 0.000 2.654 159 L HA 0.947 5.299 4.340 0.020 0.000 0.257 159 L C -0.566 176.383 176.870 0.131 0.000 1.093 159 L CA -1.004 53.998 54.840 0.270 0.000 0.903 159 L CB 1.307 43.620 42.059 0.424 0.000 1.520 159 L HN 0.455 nan 8.230 nan 0.000 0.402 160 A N 0.739 123.669 122.820 0.184 0.000 2.304 160 A HA 0.819 5.151 4.320 0.020 0.000 0.323 160 A C -1.172 176.450 177.584 0.063 0.000 1.195 160 A CA -0.329 51.778 52.037 0.116 0.000 0.826 160 A CB 1.012 20.110 19.000 0.163 0.000 1.184 160 A HN 0.686 nan 8.150 nan 0.000 0.496 161 L N 2.284 123.539 121.223 0.052 0.000 2.277 161 L HA 0.387 4.739 4.340 0.020 0.000 0.284 161 L C 0.236 177.173 176.870 0.111 0.000 1.028 161 L CA -0.031 54.828 54.840 0.032 0.000 0.835 161 L CB 0.920 42.977 42.059 -0.004 0.000 1.215 161 L HN 0.705 nan 8.230 nan 0.000 0.425 162 K N 3.612 124.047 120.400 0.059 0.000 2.276 162 K HA 0.497 4.829 4.320 0.020 0.000 0.285 162 K C -1.221 175.392 176.600 0.021 0.000 1.062 162 K CA -0.473 55.846 56.287 0.053 0.000 0.918 162 K CB 0.817 33.337 32.500 0.034 0.000 1.055 162 K HN 0.388 nan 8.250 nan 0.000 0.477 163 V N 6.590 126.531 119.914 0.044 0.000 2.370 163 V HA 0.367 4.499 4.120 0.020 0.000 0.283 163 V C -0.673 175.374 176.094 -0.078 0.000 1.023 163 V CA -0.875 61.354 62.300 -0.118 0.000 0.857 163 V CB 1.088 32.933 31.823 0.037 0.000 0.985 163 V HN 0.625 nan 8.190 nan 0.000 0.443 164 L N 5.200 126.295 121.223 -0.214 0.000 2.362 164 L HA 0.573 4.925 4.340 0.020 0.000 0.275 164 L C -0.601 176.181 176.870 -0.147 0.000 0.998 164 L CA -0.132 54.695 54.840 -0.022 0.000 0.820 164 L CB 1.636 43.716 42.059 0.035 0.000 1.270 164 L HN 0.374 nan 8.230 nan 0.000 0.415 165 F N 2.446 122.393 119.950 -0.004 0.000 2.445 165 F HA 0.265 4.800 4.527 0.014 0.000 0.359 165 F C 1.564 177.338 175.800 -0.043 0.000 1.101 165 F CA -0.087 57.902 58.000 -0.019 0.000 1.177 165 F CB 0.950 39.966 39.000 0.027 0.000 1.110 165 F HN 0.509 nan 8.300 nan 0.000 0.522 166 K N 2.572 122.992 120.400 0.035 0.000 2.032 166 K HA -0.215 4.117 4.320 0.020 0.000 0.209 166 K C 2.193 178.808 176.600 0.025 0.000 1.048 166 K CA 1.502 57.782 56.287 -0.011 0.000 0.927 166 K CB -0.200 32.282 32.500 -0.029 0.000 0.712 166 K HN 0.764 nan 8.250 nan 0.000 0.441 167 A N 1.519 124.395 122.820 0.093 0.000 1.883 167 A HA -0.265 4.066 4.320 0.020 0.000 0.217 167 A C 2.029 179.650 177.584 0.061 0.000 1.186 167 A CA 1.605 53.687 52.037 0.074 0.000 0.624 167 A CB -0.532 18.527 19.000 0.098 0.000 0.822 167 A HN 0.356 nan 8.150 nan 0.000 0.444 168 Q N -0.711 119.157 119.800 0.113 0.000 2.230 168 Q HA 0.007 4.359 4.340 0.020 0.000 0.202 168 Q C 2.010 178.045 176.000 0.059 0.000 0.963 168 Q CA 1.048 56.940 55.803 0.148 0.000 0.866 168 Q CB -0.242 28.666 28.738 0.283 0.000 0.931 168 Q HN 0.687 nan 8.270 nan 0.000 0.452 169 L N 0.403 121.548 121.223 -0.131 0.000 2.109 169 L HA -0.156 4.196 4.340 0.020 0.000 0.207 169 L C 2.118 178.873 176.870 -0.192 0.000 1.086 169 L CA 1.072 55.683 54.840 -0.382 0.000 0.760 169 L CB -0.233 41.618 42.059 -0.347 0.000 0.910 169 L HN 0.204 nan 8.230 nan 0.000 0.437 170 E N 0.248 120.395 120.200 -0.089 0.000 2.031 170 E HA -0.285 4.077 4.350 0.020 0.000 0.193 170 E C 2.091 178.671 176.600 -0.034 0.000 0.994 170 E CA 1.381 57.751 56.400 -0.049 0.000 0.800 170 E CB -0.018 29.668 29.700 -0.022 0.000 0.752 170 E HN 0.214 nan 8.360 nan 0.000 0.447 171 K N 1.030 121.422 120.400 -0.014 0.000 2.032 171 K HA -0.149 4.182 4.320 0.020 0.000 0.209 171 K C 1.907 178.506 176.600 -0.002 0.000 1.048 171 K CA 1.529 57.816 56.287 -0.001 0.000 0.927 171 K CB -0.243 32.266 32.500 0.014 0.000 0.712 171 K HN 0.110 nan 8.250 nan 0.000 0.441 172 A N -0.269 122.553 122.820 0.005 0.000 2.014 172 A HA 0.152 4.483 4.320 0.020 0.000 0.218 172 A C 1.407 178.971 177.584 -0.033 0.000 1.163 172 A CA 1.075 53.116 52.037 0.007 0.000 0.652 172 A CB -0.821 18.230 19.000 0.085 0.000 0.808 172 A HN 0.620 nan 8.150 nan 0.000 0.449 173 G N -0.976 107.788 108.800 -0.059 0.000 2.289 173 G HA2 -0.119 3.853 3.960 0.020 0.000 0.280 173 G HA3 -0.119 3.853 3.960 0.020 0.000 0.280 173 G C 0.479 175.367 174.900 -0.021 0.000 1.089 173 G CA 0.661 45.739 45.100 -0.036 0.000 0.939 173 G HN 1.613 nan 8.290 nan 0.000 0.499 174 V N -2.314 117.554 119.914 -0.078 0.000 3.176 174 V HA 0.337 4.469 4.120 0.020 0.000 0.332 174 V C 1.895 178.054 176.094 0.108 0.000 1.414 174 V CA 0.873 63.181 62.300 0.013 0.000 1.133 174 V CB 0.433 32.157 31.823 -0.166 0.000 1.088 174 V HN 0.507 nan 8.190 nan 0.000 0.473 175 E N 1.474 121.694 120.200 0.033 0.000 2.118 175 E HA -0.368 3.994 4.350 0.020 0.000 0.195 175 E C 1.868 178.510 176.600 0.070 0.000 0.992 175 E CA 2.359 58.778 56.400 0.032 0.000 0.804 175 E CB -0.650 29.047 29.700 -0.005 0.000 0.741 175 E HN 0.815 nan 8.360 nan 0.000 0.458 176 H N 1.376 120.464 119.070 0.029 0.000 2.321 176 H HA -0.099 4.469 4.556 0.019 0.000 0.300 176 H C 2.095 177.450 175.328 0.045 0.000 1.087 176 H CA 2.543 58.607 56.048 0.027 0.000 1.319 176 H CB -0.011 29.766 29.762 0.025 0.000 1.379 176 H HN 0.064 nan 8.280 nan 0.000 0.501 177 Q N -0.167 119.647 119.800 0.024 0.000 2.084 177 Q HA -0.056 4.296 4.340 0.020 0.000 0.202 177 Q C 2.365 178.291 176.000 -0.124 0.000 0.978 177 Q CA 1.330 57.132 55.803 -0.002 0.000 0.844 177 Q CB -0.341 28.578 28.738 0.301 0.000 0.898 177 Q HN 0.440 nan 8.270 nan 0.000 0.426 178 L N 0.440 121.653 121.223 -0.017 0.000 2.017 178 L HA -0.179 4.172 4.340 0.020 0.000 0.208 178 L C 2.256 178.997 176.870 -0.215 0.000 1.073 178 L CA 1.856 56.607 54.840 -0.148 0.000 0.745 178 L CB -0.337 41.739 42.059 0.027 0.000 0.894 178 L HN 0.058 nan 8.230 nan 0.000 0.432 179 R N -1.171 119.217 120.500 -0.187 0.000 2.083 179 R HA -0.147 4.205 4.340 0.020 0.000 0.237 179 R C 2.406 178.563 176.300 -0.239 0.000 1.137 179 R CA 1.278 57.253 56.100 -0.209 0.000 0.951 179 R CB -0.094 30.121 30.300 -0.143 0.000 0.851 179 R HN 0.258 nan 8.270 nan 0.000 0.434 180 R N 0.526 120.848 120.500 -0.296 0.000 2.073 180 R HA -0.119 4.232 4.340 0.020 0.000 0.234 180 R C 2.092 178.215 176.300 -0.296 0.000 1.134 180 R CA 1.090 57.028 56.100 -0.271 0.000 0.952 180 R CB -0.783 29.375 30.300 -0.237 0.000 0.850 180 R HN 0.368 nan 8.270 nan 0.000 0.433 181 E N 0.802 120.828 120.200 -0.291 0.000 2.033 181 E HA -0.160 4.202 4.350 0.020 0.000 0.199 181 E C 2.048 178.485 176.600 -0.272 0.000 1.011 181 E CA 1.567 57.784 56.400 -0.305 0.000 0.815 181 E CB -0.111 29.391 29.700 -0.329 0.000 0.755 181 E HN 0.027 nan 8.360 nan 0.000 0.451 182 V N 1.211 120.966 119.914 -0.266 0.000 2.255 182 V HA -0.279 3.853 4.120 0.020 0.000 0.247 182 V C 2.355 178.309 176.094 -0.234 0.000 1.051 182 V CA 2.353 64.497 62.300 -0.260 0.000 1.018 182 V CB -0.544 31.041 31.823 -0.397 0.000 0.641 182 V HN 0.301 nan 8.190 nan 0.000 0.445 183 E N -0.304 119.775 120.200 -0.201 0.000 2.058 183 E HA -0.211 4.151 4.350 0.020 0.000 0.194 183 E C 2.135 178.678 176.600 -0.094 0.000 0.997 183 E CA 1.690 58.036 56.400 -0.089 0.000 0.801 183 E CB -0.206 29.482 29.700 -0.020 0.000 0.746 183 E HN 0.572 nan 8.360 nan 0.000 0.450 184 I N 0.606 121.020 120.570 -0.260 0.000 2.163 184 I HA -0.281 3.900 4.170 0.020 0.000 0.240 184 I C 2.712 178.630 176.117 -0.332 0.000 1.081 184 I CA 1.201 62.255 61.300 -0.410 0.000 1.353 184 I CB -0.220 37.241 38.000 -0.898 0.000 1.054 184 I HN 0.119 nan 8.210 nan 0.000 0.407 185 Q N 0.485 120.119 119.800 -0.277 0.000 2.224 185 Q HA -0.163 4.189 4.340 0.020 0.000 0.203 185 Q C 2.296 178.262 176.000 -0.057 0.000 0.970 185 Q CA 1.774 57.554 55.803 -0.039 0.000 0.865 185 Q CB 0.107 28.895 28.738 0.083 0.000 0.922 185 Q HN 0.597 nan 8.270 nan 0.000 0.445 186 S N -0.890 114.709 115.700 -0.168 0.000 2.406 186 S HA -0.112 4.370 4.470 0.020 0.000 0.228 186 S C 1.468 175.945 174.600 -0.205 0.000 1.020 186 S CA 0.734 58.809 58.200 -0.209 0.000 0.965 186 S CB -0.246 62.769 63.200 -0.309 0.000 0.798 186 S HN 0.463 nan 8.310 nan 0.000 0.488 187 H N 0.899 119.982 119.070 0.021 0.000 2.486 187 H HA 0.408 4.976 4.556 0.020 0.000 0.287 187 H C 0.764 176.141 175.328 0.081 0.000 1.010 187 H CA -0.011 56.059 56.048 0.038 0.000 1.324 187 H CB -0.141 29.621 29.762 -0.000 0.000 1.446 187 H HN 0.338 nan 8.280 nan 0.000 0.537 188 L N 2.196 123.530 121.223 0.186 0.000 2.439 188 L HA 0.160 4.512 4.340 0.020 0.000 0.269 188 L C 0.304 177.331 176.870 0.261 0.000 1.179 188 L CA 0.153 55.176 54.840 0.305 0.000 0.828 188 L CB 0.515 42.782 42.059 0.348 0.000 1.106 188 L HN -0.049 nan 8.230 nan 0.000 0.467 189 R N 2.268 122.928 120.500 0.267 0.000 2.521 189 R HA 0.411 4.762 4.340 0.020 0.000 0.295 189 R C -1.432 174.779 176.300 -0.148 0.000 1.183 189 R CA -0.767 55.379 56.100 0.077 0.000 0.957 189 R CB 1.538 31.888 30.300 0.083 0.000 1.171 189 R HN 0.647 nan 8.270 nan 0.000 0.494 190 H N 2.399 121.336 119.070 -0.221 0.000 2.954 190 H HA 0.300 4.868 4.556 0.020 0.000 0.361 190 H C -1.752 173.494 175.328 -0.136 0.000 1.122 190 H CA -1.278 54.579 56.048 -0.318 0.000 1.217 190 H CB 2.453 31.948 29.762 -0.445 0.000 1.776 190 H HN 0.171 nan 8.280 nan 0.000 0.533 191 P HA -0.117 nan 4.420 nan 0.000 0.221 191 P C -0.004 177.315 177.300 0.033 0.000 1.145 191 P CA 1.029 64.055 63.100 -0.123 0.000 0.795 191 P CB 0.428 32.009 31.700 -0.198 0.000 0.775 192 N N -0.249 118.610 118.700 0.264 0.000 2.328 192 N HA 0.237 4.989 4.740 0.020 0.000 0.247 192 N C 0.046 175.623 175.510 0.111 0.000 1.165 192 N CA 0.029 53.200 53.050 0.202 0.000 0.873 192 N CB 0.899 39.524 38.487 0.229 0.000 1.125 192 N HN 0.272 nan 8.380 nan 0.000 0.513 193 I N 1.093 121.730 120.570 0.110 0.000 2.534 193 I HA 0.196 4.378 4.170 0.020 0.000 0.288 193 I C -0.492 175.645 176.117 0.033 0.000 1.077 193 I CA -0.950 60.382 61.300 0.054 0.000 1.051 193 I CB 2.607 40.689 38.000 0.135 0.000 1.234 193 I HN -0.202 nan 8.210 nan 0.000 0.425 194 L N 6.160 127.375 121.223 -0.014 0.000 2.513 194 L HA 0.147 4.499 4.340 0.020 0.000 0.272 194 L C 0.567 177.408 176.870 -0.048 0.000 1.187 194 L CA 0.350 55.168 54.840 -0.037 0.000 0.895 194 L CB 0.161 42.187 42.059 -0.055 0.000 1.147 194 L HN 0.521 nan 8.230 nan 0.000 0.483 195 R N 3.807 124.241 120.500 -0.110 0.000 2.543 195 R HA 0.409 4.761 4.340 0.020 0.000 0.277 195 R C -1.172 174.905 176.300 -0.372 0.000 1.074 195 R CA -0.148 55.826 56.100 -0.209 0.000 1.076 195 R CB 0.508 30.660 30.300 -0.246 0.000 0.993 195 R HN 0.613 nan 8.270 nan 0.000 0.459 196 L N 5.462 126.528 121.223 -0.263 0.000 2.298 196 L HA 0.306 4.658 4.340 0.020 0.000 0.284 196 L C -0.729 176.050 176.870 -0.152 0.000 1.013 196 L CA 0.013 54.719 54.840 -0.223 0.000 0.824 196 L CB 1.250 43.260 42.059 -0.081 0.000 1.221 196 L HN 0.850 nan 8.230 nan 0.000 0.418 197 Y N 3.978 124.324 120.300 0.075 0.000 2.314 197 Y HA 0.484 5.045 4.550 0.019 0.000 0.294 197 Y C 1.481 177.452 175.900 0.119 0.000 1.119 197 Y CA 0.277 58.420 58.100 0.071 0.000 1.179 197 Y CB 0.365 38.838 38.460 0.021 0.000 1.025 197 Y HN 0.709 nan 8.280 nan 0.000 0.541 198 G N -1.321 107.654 108.800 0.292 0.000 2.341 198 G HA2 0.407 4.378 3.960 0.020 0.000 0.299 198 G HA3 0.407 4.378 3.960 0.020 0.000 0.299 198 G C -2.196 172.947 174.900 0.405 0.000 1.274 198 G CA -0.447 44.853 45.100 0.334 0.000 0.853 198 G HN 0.074 nan 8.290 nan 0.000 0.493 199 Y N -1.629 118.852 120.300 0.301 0.000 2.656 199 Y HA 0.857 5.418 4.550 0.018 0.000 0.334 199 Y C -0.959 175.232 175.900 0.484 0.000 1.179 199 Y CA -2.025 56.233 58.100 0.262 0.000 1.050 199 Y CB 1.174 39.711 38.460 0.129 0.000 1.308 199 Y HN 1.421 nan 8.280 nan 0.000 0.456 200 F N -1.229 118.937 119.950 0.360 0.000 2.877 200 F HA 0.872 5.410 4.527 0.019 0.000 0.319 200 F C -1.320 174.745 175.800 0.441 0.000 1.174 200 F CA -1.110 57.045 58.000 0.258 0.000 0.903 200 F CB 1.509 40.611 39.000 0.169 0.000 1.357 200 F HN 0.940 nan 8.300 nan 0.000 0.472 201 H N -1.828 117.518 119.070 0.460 0.000 2.933 201 H HA 0.831 5.398 4.556 0.018 0.000 0.310 201 H C -1.887 173.666 175.328 0.374 0.000 1.351 201 H CA -0.470 55.785 56.048 0.344 0.000 1.137 201 H CB 1.850 31.721 29.762 0.182 0.000 1.853 201 H HN 0.794 nan 8.280 nan 0.000 0.539 202 D N -0.964 119.704 120.400 0.447 0.000 3.158 202 D HA 0.380 5.032 4.640 0.020 0.000 0.314 202 D C 1.244 177.693 176.300 0.249 0.000 1.308 202 D CA -0.234 53.953 54.000 0.312 0.000 1.001 202 D CB 0.097 41.074 40.800 0.295 0.000 1.389 202 D HN 0.727 nan 8.370 nan 0.000 0.595 203 A N -0.534 122.388 122.820 0.170 0.000 1.873 203 A HA -0.090 4.242 4.320 0.020 0.000 0.218 203 A C 1.940 179.578 177.584 0.090 0.000 1.193 203 A CA 3.757 55.867 52.037 0.123 0.000 0.629 203 A CB -1.468 17.594 19.000 0.103 0.000 0.826 203 A HN 0.753 nan 8.150 nan 0.000 0.447 204 T N -4.536 110.053 114.554 0.059 0.000 2.990 204 T HA 0.413 4.775 4.350 0.020 0.000 0.249 204 T C 0.796 175.395 174.700 -0.169 0.000 1.039 204 T CA 0.032 62.135 62.100 0.004 0.000 1.036 204 T CB 0.182 69.087 68.868 0.063 0.000 0.994 204 T HN 0.270 nan 8.240 nan 0.000 0.489 205 R N 0.320 120.679 120.500 -0.235 0.000 2.807 205 R HA 0.756 5.108 4.340 0.020 0.000 0.276 205 R C -1.572 174.492 176.300 -0.393 0.000 0.979 205 R CA -0.627 55.158 56.100 -0.525 0.000 0.928 205 R CB 2.425 32.140 30.300 -0.976 0.000 1.191 205 R HN 0.041 nan 8.270 nan 0.000 0.471 206 V N 2.535 122.169 119.914 -0.466 0.000 2.483 206 V HA 0.446 4.577 4.120 0.020 0.000 0.295 206 V C -1.131 174.617 176.094 -0.577 0.000 1.035 206 V CA -0.699 61.421 62.300 -0.300 0.000 0.896 206 V CB 1.295 33.035 31.823 -0.139 0.000 0.986 206 V HN 0.596 nan 8.190 nan 0.000 0.447 207 Y N 4.291 124.366 120.300 -0.376 0.000 2.328 207 Y HA 0.614 5.175 4.550 0.018 0.000 0.336 207 Y C -0.373 175.294 175.900 -0.388 0.000 0.960 207 Y CA -0.883 56.872 58.100 -0.574 0.000 1.134 207 Y CB 1.580 39.227 38.460 -1.354 0.000 1.166 207 Y HN 0.359 nan 8.280 nan 0.000 0.464 208 L N 4.929 126.108 121.223 -0.072 0.000 2.289 208 L HA 0.449 4.801 4.340 0.020 0.000 0.285 208 L C -0.324 176.551 176.870 0.009 0.000 1.049 208 L CA -0.789 54.054 54.840 0.006 0.000 0.804 208 L CB 1.019 43.075 42.059 -0.006 0.000 1.195 208 L HN 0.545 nan 8.230 nan 0.000 0.428 209 I N 5.428 126.037 120.570 0.065 0.000 2.306 209 I HA 0.336 4.518 4.170 0.020 0.000 0.288 209 I C -0.497 175.685 176.117 0.109 0.000 1.036 209 I CA -0.178 61.162 61.300 0.067 0.000 1.221 209 I CB 0.494 38.541 38.000 0.078 0.000 1.385 209 I HN 0.338 nan 8.210 nan 0.000 0.472 210 L N 5.346 126.624 121.223 0.092 0.000 2.342 210 L HA 0.407 4.759 4.340 0.020 0.000 0.271 210 L C 0.443 177.370 176.870 0.095 0.000 1.008 210 L CA -0.758 54.077 54.840 -0.009 0.000 0.818 210 L CB 1.911 43.972 42.059 0.004 0.000 1.296 210 L HN 0.531 nan 8.230 nan 0.000 0.427 211 E N 1.634 121.752 120.200 -0.137 0.000 2.529 211 E HA -0.128 4.234 4.350 0.020 0.000 0.259 211 E C -1.358 175.361 176.600 0.198 0.000 0.966 211 E CA 0.084 56.559 56.400 0.125 0.000 0.937 211 E CB 0.479 30.161 29.700 -0.030 0.000 0.923 211 E HN 0.446 nan 8.360 nan 0.000 0.468 212 Y N 3.371 123.751 120.300 0.134 0.000 2.336 212 Y HA 0.413 4.975 4.550 0.020 0.000 0.335 212 Y C -0.679 175.240 175.900 0.032 0.000 1.046 212 Y CA -0.713 57.425 58.100 0.064 0.000 1.198 212 Y CB 0.867 39.358 38.460 0.052 0.000 1.182 212 Y HN 0.517 nan 8.280 nan 0.000 0.502 213 A N 8.759 131.354 122.820 -0.375 0.000 2.322 213 A HA 0.407 4.739 4.320 0.020 0.000 0.327 213 A C -2.169 175.011 177.584 -0.674 0.000 1.394 213 A CA -1.767 50.014 52.037 -0.426 0.000 0.921 213 A CB 0.385 19.276 19.000 -0.181 0.000 1.153 213 A HN 0.775 nan 8.150 nan 0.000 0.523 214 P HA -0.130 nan 4.420 nan 0.000 0.216 214 P C 0.734 177.908 177.300 -0.211 0.000 1.150 214 P CA 0.979 63.706 63.100 -0.621 0.000 0.837 214 P CB 0.199 31.684 31.700 -0.358 0.000 0.786 215 L N -1.901 119.223 121.223 -0.164 0.000 2.653 215 L HA 0.344 4.696 4.340 0.020 0.000 0.232 215 L C 1.368 178.211 176.870 -0.044 0.000 1.169 215 L CA 0.494 55.289 54.840 -0.075 0.000 0.951 215 L CB -1.138 40.881 42.059 -0.067 0.000 1.181 215 L HN 0.048 nan 8.230 nan 0.000 0.460 216 G N -0.312 108.460 108.800 -0.045 0.000 2.645 216 G HA2 -0.281 3.691 3.960 0.020 0.000 0.239 216 G HA3 -0.281 3.691 3.960 0.020 0.000 0.239 216 G C 0.127 175.022 174.900 -0.009 0.000 1.331 216 G CA -0.178 44.920 45.100 -0.003 0.000 0.890 216 G HN 0.406 nan 8.290 nan 0.000 0.572 217 T N -2.202 112.371 114.554 0.031 0.000 2.909 217 T HA 0.560 4.921 4.350 0.020 0.000 0.289 217 T C 1.595 176.335 174.700 0.067 0.000 1.005 217 T CA 0.231 62.358 62.100 0.045 0.000 1.084 217 T CB 1.701 70.626 68.868 0.095 0.000 0.975 217 T HN 1.336 nan 8.240 nan 0.000 0.509 218 V N 1.940 121.874 119.914 0.033 0.000 2.490 218 V HA -0.127 4.005 4.120 0.020 0.000 0.250 218 V C 2.019 178.230 176.094 0.195 0.000 1.061 218 V CA 1.763 64.099 62.300 0.061 0.000 1.064 218 V CB -1.518 30.271 31.823 -0.056 0.000 0.670 218 V HN 0.952 nan 8.190 nan 0.000 0.461 219 Y N 1.419 121.759 120.300 0.066 0.000 2.081 219 Y HA -0.334 4.229 4.550 0.021 0.000 0.280 219 Y C 2.852 178.793 175.900 0.068 0.000 1.163 219 Y CA 2.526 60.667 58.100 0.068 0.000 1.135 219 Y CB -0.203 38.279 38.460 0.037 0.000 0.970 219 Y HN 0.077 nan 8.280 nan 0.000 0.498 220 R N 0.074 120.720 120.500 0.242 0.000 2.092 220 R HA -0.209 4.143 4.340 0.020 0.000 0.231 220 R C 2.238 178.581 176.300 0.072 0.000 1.119 220 R CA 1.748 57.925 56.100 0.128 0.000 0.970 220 R CB -0.323 30.070 30.300 0.154 0.000 0.864 220 R HN 0.409 nan 8.270 nan 0.000 0.440 221 E N 0.496 120.770 120.200 0.123 0.000 2.085 221 E HA -0.204 4.158 4.350 0.020 0.000 0.194 221 E C 1.784 178.550 176.600 0.277 0.000 0.994 221 E CA 1.124 57.635 56.400 0.185 0.000 0.801 221 E CB -0.246 29.572 29.700 0.197 0.000 0.743 221 E HN 0.290 nan 8.360 nan 0.000 0.453 222 L N 0.882 122.210 121.223 0.174 0.000 2.027 222 L HA -0.184 4.168 4.340 0.020 0.000 0.206 222 L C 2.364 179.156 176.870 -0.130 0.000 1.074 222 L CA 2.274 57.032 54.840 -0.138 0.000 0.745 222 L CB -0.691 41.193 42.059 -0.292 0.000 0.898 222 L HN 0.359 nan 8.230 nan 0.000 0.433 223 Q N -1.823 117.888 119.800 -0.147 0.000 2.230 223 Q HA -0.199 4.153 4.340 0.020 0.000 0.202 223 Q C 1.924 177.896 176.000 -0.047 0.000 0.963 223 Q CA 1.083 56.809 55.803 -0.129 0.000 0.866 223 Q CB -0.239 28.387 28.738 -0.187 0.000 0.931 223 Q HN 0.241 nan 8.270 nan 0.000 0.452 224 K N 1.242 121.641 120.400 -0.002 0.000 2.031 224 K HA 0.049 4.380 4.320 0.020 0.000 0.205 224 K C 1.799 178.421 176.600 0.036 0.000 1.049 224 K CA 1.146 57.448 56.287 0.024 0.000 0.939 224 K CB 0.001 32.527 32.500 0.043 0.000 0.717 224 K HN 0.213 nan 8.250 nan 0.000 0.438 225 L N -0.827 120.444 121.223 0.079 0.000 2.509 225 L HA 0.124 4.476 4.340 0.020 0.000 0.222 225 L C 1.320 178.214 176.870 0.039 0.000 1.123 225 L CA 0.277 55.175 54.840 0.096 0.000 0.856 225 L CB 0.008 42.205 42.059 0.231 0.000 0.985 225 L HN 0.210 nan 8.230 nan 0.000 0.456 226 S N -0.066 115.625 115.700 -0.015 0.000 1.411 226 S HA -0.238 4.243 4.470 0.020 0.000 0.245 226 S C 0.336 174.873 174.600 -0.106 0.000 0.674 226 S CA 2.117 60.282 58.200 -0.058 0.000 1.197 226 S CB -0.554 62.620 63.200 -0.042 0.000 1.384 226 S HN 0.682 nan 8.310 nan 0.000 0.504 227 K N -0.354 119.997 120.400 -0.082 0.000 2.533 227 K HA 0.697 5.029 4.320 0.020 0.000 0.272 227 K C -1.229 175.413 176.600 0.070 0.000 0.985 227 K CA -1.015 55.198 56.287 -0.123 0.000 0.876 227 K CB 0.803 33.266 32.500 -0.063 0.000 1.452 227 K HN 0.108 nan 8.250 nan 0.000 0.439 228 F N 1.482 121.451 119.950 0.032 0.000 2.432 228 F HA 0.241 4.779 4.527 0.020 0.000 0.329 228 F C 0.468 176.275 175.800 0.012 0.000 1.076 228 F CA -1.265 56.729 58.000 -0.010 0.000 1.018 228 F CB 0.947 39.920 39.000 -0.046 0.000 1.201 228 F HN 0.720 nan 8.300 nan 0.000 0.489 229 D N -0.307 120.194 120.400 0.168 0.000 2.377 229 D HA 0.097 4.749 4.640 0.020 0.000 0.245 229 D C 0.612 176.982 176.300 0.116 0.000 1.196 229 D CA -0.278 53.778 54.000 0.094 0.000 0.962 229 D CB 0.509 41.315 40.800 0.010 0.000 1.127 229 D HN 0.617 nan 8.370 nan 0.000 0.471 230 E N -0.718 119.556 120.200 0.123 0.000 2.153 230 E HA -0.224 4.138 4.350 0.020 0.000 0.194 230 E C 1.754 178.281 176.600 -0.121 0.000 0.988 230 E CA 1.082 57.567 56.400 0.142 0.000 0.811 230 E CB -0.002 29.805 29.700 0.180 0.000 0.746 230 E HN 0.433 nan 8.360 nan 0.000 0.466 231 Q N 0.365 120.076 119.800 -0.148 0.000 2.049 231 Q HA -0.096 4.256 4.340 0.020 0.000 0.198 231 Q C 2.043 177.884 176.000 -0.264 0.000 0.971 231 Q CA 1.176 56.847 55.803 -0.219 0.000 0.833 231 Q CB -0.245 28.386 28.738 -0.179 0.000 0.896 231 Q HN 0.123 nan 8.270 nan 0.000 0.434 232 R N -0.156 120.166 120.500 -0.297 0.000 2.081 232 R HA -0.123 4.229 4.340 0.020 0.000 0.235 232 R C 1.801 177.764 176.300 -0.562 0.000 1.131 232 R CA 1.820 57.583 56.100 -0.562 0.000 0.960 232 R CB -0.267 29.642 30.300 -0.651 0.000 0.856 232 R HN 0.268 nan 8.270 nan 0.000 0.436 233 T N 0.727 115.204 114.554 -0.128 0.000 2.643 233 T HA -0.122 4.240 4.350 0.020 0.000 0.264 233 T C 1.873 176.703 174.700 0.216 0.000 1.045 233 T CA 1.547 63.794 62.100 0.245 0.000 1.155 233 T CB -0.449 68.725 68.868 0.511 0.000 0.863 233 T HN 0.472 nan 8.240 nan 0.000 0.420 234 A N 1.293 124.114 122.820 0.000 0.000 1.978 234 A HA -0.153 4.179 4.320 0.020 0.000 0.220 234 A C 2.524 180.083 177.584 -0.041 0.000 1.170 234 A CA 2.168 54.142 52.037 -0.105 0.000 0.636 234 A CB -1.260 17.431 19.000 -0.514 0.000 0.810 234 A HN 0.524 nan 8.150 nan 0.000 0.448 235 T N -1.163 113.318 114.554 -0.121 0.000 2.737 235 T HA -0.121 4.241 4.350 0.020 0.000 0.265 235 T C 1.771 176.510 174.700 0.065 0.000 1.038 235 T CA 1.544 63.585 62.100 -0.097 0.000 1.144 235 T CB -0.424 68.311 68.868 -0.221 0.000 0.866 235 T HN 0.495 nan 8.240 nan 0.000 0.434 236 Y N 1.273 121.589 120.300 0.026 0.000 2.181 236 Y HA -0.032 4.531 4.550 0.020 0.000 0.288 236 Y C 2.450 178.457 175.900 0.177 0.000 1.146 236 Y CA -0.388 57.769 58.100 0.094 0.000 1.164 236 Y CB -0.881 37.651 38.460 0.119 0.000 0.982 236 Y HN 0.149 nan 8.280 nan 0.000 0.515 237 I N -0.517 120.288 120.570 0.391 0.000 2.226 237 I HA -0.271 3.911 4.170 0.020 0.000 0.245 237 I C 2.181 178.401 176.117 0.172 0.000 1.100 237 I CA 1.596 63.060 61.300 0.273 0.000 1.374 237 I CB -1.697 36.472 38.000 0.281 0.000 1.057 237 I HN 0.184 nan 8.210 nan 0.000 0.413 238 T N 0.729 115.369 114.554 0.142 0.000 2.684 238 T HA -0.214 4.148 4.350 0.020 0.000 0.267 238 T C 1.821 176.581 174.700 0.100 0.000 1.036 238 T CA 1.635 63.794 62.100 0.099 0.000 1.148 238 T CB -0.239 68.666 68.868 0.062 0.000 0.863 238 T HN 0.415 nan 8.240 nan 0.000 0.436 239 E N 0.476 120.747 120.200 0.118 0.000 2.077 239 E HA -0.023 4.339 4.350 0.020 0.000 0.193 239 E C 2.277 178.926 176.600 0.082 0.000 0.989 239 E CA 0.648 57.116 56.400 0.113 0.000 0.800 239 E CB -0.215 29.561 29.700 0.127 0.000 0.746 239 E HN 0.335 nan 8.360 nan 0.000 0.452 240 L N 0.464 121.734 121.223 0.078 0.000 2.027 240 L HA -0.180 4.172 4.340 0.020 0.000 0.206 240 L C 2.479 179.342 176.870 -0.012 0.000 1.074 240 L CA 1.169 56.020 54.840 0.017 0.000 0.745 240 L CB -0.385 41.697 42.059 0.038 0.000 0.898 240 L HN 0.161 nan 8.230 nan 0.000 0.433 241 A N 0.134 122.969 122.820 0.025 0.000 1.883 241 A HA -0.262 4.070 4.320 0.020 0.000 0.217 241 A C 1.925 179.508 177.584 -0.002 0.000 1.186 241 A CA 2.027 54.069 52.037 0.009 0.000 0.624 241 A CB -0.713 18.316 19.000 0.049 0.000 0.822 241 A HN 0.515 nan 8.150 nan 0.000 0.444 242 N N 0.450 119.174 118.700 0.040 0.000 2.061 242 N HA -0.177 4.575 4.740 0.020 0.000 0.193 242 N C 1.927 177.403 175.510 -0.056 0.000 1.030 242 N CA 1.793 54.888 53.050 0.076 0.000 0.856 242 N CB -0.654 37.939 38.487 0.177 0.000 1.023 242 N HN 0.494 nan 8.380 nan 0.000 0.424 243 A N 1.178 123.878 122.820 -0.201 0.000 1.902 243 A HA -0.044 4.288 4.320 0.020 0.000 0.217 243 A C 2.437 179.897 177.584 -0.206 0.000 1.181 243 A CA 0.959 52.703 52.037 -0.489 0.000 0.623 243 A CB -0.715 18.113 19.000 -0.286 0.000 0.818 243 A HN 0.223 nan 8.150 nan 0.000 0.443 244 L N -0.998 120.130 121.223 -0.159 0.000 2.156 244 L HA -0.107 4.245 4.340 0.020 0.000 0.208 244 L C 2.845 179.508 176.870 -0.345 0.000 1.095 244 L CA 1.236 55.935 54.840 -0.235 0.000 0.770 244 L CB -0.392 41.493 42.059 -0.289 0.000 0.914 244 L HN 0.448 nan 8.230 nan 0.000 0.439 245 S N -0.822 114.773 115.700 -0.174 0.000 2.368 245 S HA -0.251 4.231 4.470 0.020 0.000 0.225 245 S C 2.007 176.643 174.600 0.059 0.000 1.030 245 S CA 1.279 59.449 58.200 -0.051 0.000 0.999 245 S CB -0.277 62.943 63.200 0.033 0.000 0.844 245 S HN 0.482 nan 8.310 nan 0.000 0.459 246 Y N 1.493 121.763 120.300 -0.050 0.000 2.114 246 Y HA -0.198 4.364 4.550 0.020 0.000 0.284 246 Y C 2.636 178.566 175.900 0.050 0.000 1.143 246 Y CA 1.653 59.763 58.100 0.016 0.000 1.135 246 Y CB -1.076 37.381 38.460 -0.005 0.000 0.980 246 Y HN 0.364 nan 8.280 nan 0.000 0.499 247 C N 0.557 119.862 119.300 0.009 0.000 2.376 247 C HA -0.289 4.183 4.460 0.020 0.000 0.275 247 C C 2.600 177.644 174.990 0.090 0.000 1.200 247 C CA 1.892 60.930 59.018 0.034 0.000 1.756 247 C CB -1.754 26.134 27.740 0.247 0.000 2.050 247 C HN 0.675 nan 8.230 nan 0.000 0.460 248 H N 0.449 119.518 119.070 -0.001 0.000 2.421 248 H HA -0.134 4.433 4.556 0.020 0.000 0.298 248 H C 2.456 177.765 175.328 -0.032 0.000 1.087 248 H CA 1.481 57.534 56.048 0.007 0.000 1.330 248 H CB -0.089 29.697 29.762 0.041 0.000 1.388 248 H HN 0.641 nan 8.280 nan 0.000 0.526 249 S N 0.635 116.373 115.700 0.063 0.000 2.481 249 S HA -0.046 4.436 4.470 0.020 0.000 0.231 249 S C 1.466 176.018 174.600 -0.080 0.000 0.996 249 S CA 0.638 58.833 58.200 -0.008 0.000 0.942 249 S CB 0.126 63.321 63.200 -0.008 0.000 0.768 249 S HN 0.206 nan 8.310 nan 0.000 0.520 250 K N 0.909 121.219 120.400 -0.151 0.000 2.437 250 K HA 0.272 4.604 4.320 0.020 0.000 0.205 250 K C -0.072 176.470 176.600 -0.097 0.000 1.026 250 K CA -0.263 55.926 56.287 -0.164 0.000 1.153 250 K CB 0.051 32.379 32.500 -0.287 0.000 0.863 250 K HN 0.174 nan 8.250 nan 0.000 0.502 251 R N -0.350 120.119 120.500 -0.053 0.000 3.641 251 R HA -0.127 4.225 4.340 0.020 0.000 0.286 251 R C -0.580 175.703 176.300 -0.029 0.000 1.153 251 R CA 0.308 56.385 56.100 -0.038 0.000 0.775 251 R CB -2.910 27.366 30.300 -0.040 0.000 1.215 251 R HN -0.003 nan 8.270 nan 0.000 0.474 252 V N 1.851 121.761 119.914 -0.007 0.000 2.409 252 V HA 0.509 4.641 4.120 0.020 0.000 0.291 252 V C 0.751 176.945 176.094 0.168 0.000 1.020 252 V CA -0.597 61.715 62.300 0.020 0.000 0.848 252 V CB 2.213 33.975 31.823 -0.102 0.000 0.990 252 V HN 0.118 nan 8.190 nan 0.000 0.430 253 I N 4.159 124.845 120.570 0.192 0.000 2.404 253 I HA 0.400 4.582 4.170 0.020 0.000 0.293 253 I C 1.166 177.542 176.117 0.431 0.000 0.992 253 I CA -0.630 60.835 61.300 0.275 0.000 1.149 253 I CB 1.647 39.711 38.000 0.107 0.000 1.315 253 I HN 0.689 nan 8.210 nan 0.000 0.446 254 H N 6.653 125.961 119.070 0.396 0.000 2.268 254 H HA 0.056 4.624 4.556 0.020 0.000 0.304 254 H C 0.869 176.394 175.328 0.328 0.000 1.064 254 H CA 1.872 58.167 56.048 0.412 0.000 1.316 254 H CB 0.437 30.321 29.762 0.204 0.000 1.386 254 H HN 0.567 nan 8.280 nan 0.000 0.496 255 R N -0.478 120.276 120.500 0.425 0.000 3.954 255 R HA -0.165 4.187 4.340 0.020 0.000 0.422 255 R C -0.481 175.968 176.300 0.249 0.000 1.091 255 R CA 1.035 57.284 56.100 0.247 0.000 1.168 255 R CB -1.389 28.989 30.300 0.130 0.000 1.752 255 R HN 0.334 nan 8.270 nan 0.000 0.547 256 D N 0.215 120.890 120.400 0.459 0.000 2.785 256 D HA 0.263 4.915 4.640 0.020 0.000 0.324 256 D C -0.395 176.019 176.300 0.190 0.000 1.523 256 D CA -0.238 53.949 54.000 0.312 0.000 0.789 256 D CB 0.311 41.268 40.800 0.262 0.000 1.171 256 D HN 0.136 nan 8.370 nan 0.000 0.447 257 I N 2.169 122.749 120.570 0.016 0.000 2.471 257 I HA 0.158 4.340 4.170 0.020 0.000 0.286 257 I C 0.462 176.422 176.117 -0.261 0.000 1.079 257 I CA 0.539 61.694 61.300 -0.242 0.000 1.398 257 I CB 0.380 38.233 38.000 -0.244 0.000 1.403 257 I HN -0.021 nan 8.210 nan 0.000 0.530 258 K N 4.957 125.136 120.400 -0.369 0.000 2.625 258 K HA 0.376 4.708 4.320 0.020 0.000 0.284 258 K C -2.960 173.443 176.600 -0.328 0.000 0.984 258 K CA -1.429 54.456 56.287 -0.669 0.000 0.865 258 K CB 1.178 33.096 32.500 -0.969 0.000 1.468 258 K HN -0.054 nan 8.250 nan 0.000 0.407 259 P HA -0.245 nan 4.420 nan 0.000 0.217 259 P C 0.760 178.112 177.300 0.087 0.000 1.148 259 P CA 1.437 64.589 63.100 0.086 0.000 0.828 259 P CB 0.102 31.961 31.700 0.265 0.000 0.783 260 E N -1.241 118.963 120.200 0.006 0.000 2.482 260 E HA -0.069 4.293 4.350 0.020 0.000 0.196 260 E C 0.509 177.055 176.600 -0.091 0.000 1.047 260 E CA 0.783 57.124 56.400 -0.098 0.000 0.869 260 E CB -0.846 28.645 29.700 -0.349 0.000 0.836 260 E HN 0.260 nan 8.360 nan 0.000 0.520 261 N N 0.677 119.319 118.700 -0.096 0.000 2.235 261 N HA 0.225 4.977 4.740 0.020 0.000 0.209 261 N C -0.459 174.983 175.510 -0.112 0.000 1.122 261 N CA 0.104 53.098 53.050 -0.094 0.000 0.845 261 N CB 0.703 39.135 38.487 -0.092 0.000 1.004 261 N HN 0.170 nan 8.380 nan 0.000 0.499 262 L N 1.037 122.208 121.223 -0.086 0.000 2.325 262 L HA 0.513 4.865 4.340 0.020 0.000 0.281 262 L C -0.362 176.457 176.870 -0.086 0.000 1.004 262 L CA -0.496 54.286 54.840 -0.097 0.000 0.823 262 L CB 1.850 43.863 42.059 -0.077 0.000 1.236 262 L HN -0.216 nan 8.230 nan 0.000 0.415 263 L N 3.715 124.877 121.223 -0.102 0.000 2.313 263 L HA 0.640 4.992 4.340 0.020 0.000 0.268 263 L C -0.756 176.044 176.870 -0.118 0.000 1.010 263 L CA -0.804 53.980 54.840 -0.092 0.000 0.814 263 L CB 2.341 44.353 42.059 -0.078 0.000 1.304 263 L HN 0.432 nan 8.230 nan 0.000 0.441 264 L N 0.566 121.724 121.223 -0.107 0.000 2.356 264 L HA 0.584 4.936 4.340 0.020 0.000 0.277 264 L C 0.447 177.251 176.870 -0.110 0.000 0.996 264 L CA -0.483 54.296 54.840 -0.103 0.000 0.822 264 L CB 1.670 43.678 42.059 -0.086 0.000 1.256 264 L HN 0.631 nan 8.230 nan 0.000 0.413 265 G N 0.295 109.039 108.800 -0.094 0.000 2.563 265 G HA2 0.233 4.205 3.960 0.020 0.000 0.283 265 G HA3 0.233 4.205 3.960 0.020 0.000 0.283 265 G C 1.027 175.866 174.900 -0.101 0.000 1.309 265 G CA 0.218 45.253 45.100 -0.108 0.000 1.022 265 G HN 0.723 nan 8.290 nan 0.000 0.501 266 S N -1.048 114.590 115.700 -0.102 0.000 2.400 266 S HA -0.066 4.415 4.470 0.020 0.000 0.232 266 S C 2.014 176.580 174.600 -0.057 0.000 1.025 266 S CA 1.577 59.727 58.200 -0.083 0.000 0.993 266 S CB -0.249 62.909 63.200 -0.069 0.000 0.808 266 S HN 1.102 nan 8.310 nan 0.000 0.478 267 A N 0.310 123.101 122.820 -0.048 0.000 2.337 267 A HA 0.621 4.953 4.320 0.020 0.000 0.227 267 A C 1.576 179.138 177.584 -0.036 0.000 1.259 267 A CA 0.318 52.331 52.037 -0.039 0.000 0.870 267 A CB -1.122 17.858 19.000 -0.034 0.000 0.927 267 A HN 1.540 nan 8.150 nan 0.000 0.497 268 G N 0.511 109.289 108.800 -0.037 0.000 2.153 268 G HA2 -0.276 3.696 3.960 0.020 0.000 0.252 268 G HA3 -0.276 3.696 3.960 0.020 0.000 0.252 268 G C -0.007 174.908 174.900 0.025 0.000 0.994 268 G CA 0.284 45.374 45.100 -0.017 0.000 0.698 268 G HN 0.937 nan 8.290 nan 0.000 0.521 269 E N 0.805 121.007 120.200 0.003 0.000 2.344 269 E HA 0.339 4.701 4.350 0.020 0.000 0.270 269 E C 0.535 177.137 176.600 0.003 0.000 1.021 269 E CA -0.803 55.611 56.400 0.024 0.000 0.887 269 E CB 1.494 31.197 29.700 0.003 0.000 0.997 269 E HN 0.572 nan 8.360 nan 0.000 0.429 270 L N 2.845 124.080 121.223 0.021 0.000 2.453 270 L HA 0.123 4.475 4.340 0.020 0.000 0.272 270 L C -0.268 176.574 176.870 -0.047 0.000 1.182 270 L CA 0.348 55.142 54.840 -0.076 0.000 0.858 270 L CB 0.277 42.282 42.059 -0.089 0.000 1.120 270 L HN 0.533 nan 8.230 nan 0.000 0.474 271 K N 5.956 126.309 120.400 -0.080 0.000 2.471 271 K HA 0.441 4.773 4.320 0.020 0.000 0.252 271 K C -0.984 175.556 176.600 -0.100 0.000 0.938 271 K CA -0.608 55.641 56.287 -0.063 0.000 0.796 271 K CB 2.037 34.505 32.500 -0.053 0.000 1.161 271 K HN 0.517 nan 8.250 nan 0.000 0.425 272 I N 3.103 123.600 120.570 -0.121 0.000 2.662 272 I HA -0.104 4.078 4.170 0.020 0.000 0.285 272 I C 1.374 177.389 176.117 -0.171 0.000 1.161 272 I CA 0.242 61.425 61.300 -0.194 0.000 1.415 272 I CB 1.081 38.910 38.000 -0.284 0.000 1.385 272 I HN 0.870 nan 8.210 nan 0.000 0.552 273 A N 6.183 128.913 122.820 -0.150 0.000 1.897 273 A HA -0.054 4.278 4.320 0.020 0.000 0.215 273 A C 0.701 178.219 177.584 -0.110 0.000 1.181 273 A CA 1.414 53.389 52.037 -0.105 0.000 0.620 273 A CB -0.132 18.821 19.000 -0.078 0.000 0.821 273 A HN 0.877 nan 8.150 nan 0.000 0.443 274 D N -4.746 115.562 120.400 -0.153 0.000 2.946 274 D HA 0.290 4.942 4.640 0.020 0.000 0.337 274 D C -0.934 175.171 176.300 -0.326 0.000 1.332 274 D CA -0.480 53.429 54.000 -0.152 0.000 0.935 274 D CB 0.103 40.838 40.800 -0.108 0.000 1.440 274 D HN 0.008 nan 8.370 nan 0.000 0.540 275 F N 0.194 119.995 119.950 -0.249 0.000 2.661 275 F HA 0.424 4.962 4.527 0.019 0.000 0.306 275 F C 1.587 177.154 175.800 -0.388 0.000 1.094 275 F CA 0.814 58.507 58.000 -0.512 0.000 1.254 275 F CB 0.828 39.436 39.000 -0.653 0.000 1.040 275 F HN 0.826 nan 8.300 nan 0.000 0.562 276 G N 0.516 109.170 108.800 -0.243 0.000 2.601 276 G HA2 -0.341 3.631 3.960 0.020 0.000 0.252 276 G HA3 -0.341 3.631 3.960 0.020 0.000 0.252 276 G C -0.255 174.350 174.900 -0.491 0.000 1.294 276 G CA -0.007 44.933 45.100 -0.268 0.000 0.912 276 G HN 0.377 nan 8.290 nan 0.000 0.574 277 W N 1.660 123.027 121.300 0.111 0.000 2.357 277 W HA 0.549 5.222 4.660 0.022 0.000 0.386 277 W C 1.196 177.726 176.519 0.019 0.000 0.889 277 W CA 0.106 57.503 57.345 0.087 0.000 2.425 277 W CB 0.235 29.776 29.460 0.134 0.000 1.244 277 W HN 0.790 nan 8.180 nan 0.000 0.646 278 S N -0.752 114.975 115.700 0.046 0.000 2.707 278 S HA 0.656 5.138 4.470 0.020 0.000 0.276 278 S C -0.122 174.227 174.600 -0.419 0.000 1.179 278 S CA -0.763 57.374 58.200 -0.106 0.000 0.992 278 S CB 1.675 64.826 63.200 -0.082 0.000 1.030 278 S HN -0.131 nan 8.310 nan 0.000 0.554 279 V N 1.424 121.171 119.914 -0.280 0.000 2.686 279 V HA 0.260 4.392 4.120 0.020 0.000 0.295 279 V C 0.184 176.043 176.094 -0.392 0.000 1.057 279 V CA -0.222 61.917 62.300 -0.269 0.000 1.012 279 V CB 0.926 32.743 31.823 -0.010 0.000 1.006 279 V HN 1.045 nan 8.190 nan 0.000 0.477 280 H N 1.567 120.668 119.070 0.052 0.000 2.893 280 H HA 0.516 5.084 4.556 0.019 0.000 0.270 280 H C 0.836 176.168 175.328 0.007 0.000 1.095 280 H CA 0.310 56.371 56.048 0.022 0.000 1.186 280 H CB 0.510 30.243 29.762 -0.048 0.000 1.562 280 H HN 0.714 nan 8.280 nan 0.000 0.536 281 A N 1.814 124.681 122.820 0.077 0.000 2.466 281 A HA 0.113 4.445 4.320 0.020 0.000 0.238 281 A C -1.202 176.379 177.584 -0.004 0.000 1.074 281 A CA -1.002 51.051 52.037 0.026 0.000 0.774 281 A CB 0.222 19.224 19.000 0.003 0.000 1.015 281 A HN 0.083 nan 8.150 nan 0.000 0.498 282 P HA -0.079 nan 4.420 nan 0.000 0.217 282 P C 0.430 177.688 177.300 -0.070 0.000 1.148 282 P CA 1.803 64.870 63.100 -0.055 0.000 0.828 282 P CB 0.265 31.934 31.700 -0.052 0.000 0.783 283 S N -1.621 114.029 115.700 -0.083 0.000 2.619 283 S HA 0.614 5.096 4.470 0.020 0.000 0.280 283 S C -0.963 173.527 174.600 -0.183 0.000 1.150 283 S CA -0.442 57.681 58.200 -0.129 0.000 0.978 283 S CB 0.809 63.949 63.200 -0.099 0.000 1.041 283 S HN -0.058 nan 8.310 nan 0.000 0.485 284 S N 2.775 118.260 115.700 -0.359 0.000 2.625 284 S HA 0.821 5.303 4.470 0.020 0.000 0.271 284 S C -1.219 172.955 174.600 -0.711 0.000 1.161 284 S CA -0.822 57.127 58.200 -0.418 0.000 0.820 284 S CB 1.425 64.453 63.200 -0.286 0.000 1.137 284 S HN 1.039 nan 8.310 nan 0.000 0.470 293 L N 2.420 123.668 121.223 0.042 0.000 2.509 293 L HA 0.295 4.647 4.340 0.020 0.000 0.222 293 L C 2.105 178.951 176.870 -0.040 0.000 1.123 293 L CA 1.169 55.977 54.840 -0.055 0.000 0.856 293 L CB -0.405 41.491 42.059 -0.271 0.000 0.985 293 L HN 0.702 nan 8.230 nan 0.000 0.456 294 D N -0.697 119.670 120.400 -0.056 0.000 2.203 294 D HA -0.252 4.400 4.640 0.020 0.000 0.199 294 D C 1.234 177.323 176.300 -0.352 0.000 0.997 294 D CA 1.700 55.539 54.000 -0.269 0.000 0.863 294 D CB 0.096 40.586 40.800 -0.517 0.000 0.928 294 D HN 0.428 nan 8.370 nan 0.000 0.458 295 Y N -0.408 119.965 120.300 0.121 0.000 2.467 295 Y HA 0.275 4.836 4.550 0.020 0.000 0.250 295 Y C 0.785 176.812 175.900 0.212 0.000 1.155 295 Y CA -0.301 57.895 58.100 0.160 0.000 1.249 295 Y CB 0.431 38.946 38.460 0.092 0.000 1.146 295 Y HN -0.220 nan 8.280 nan 0.000 0.524 296 L N 3.961 125.293 121.223 0.181 0.000 2.326 296 L HA 0.335 4.687 4.340 0.020 0.000 0.278 296 L C -2.209 174.455 176.870 -0.344 0.000 1.092 296 L CA -2.122 52.698 54.840 -0.032 0.000 0.810 296 L CB 0.830 42.829 42.059 -0.101 0.000 1.153 296 L HN -0.159 nan 8.230 nan 0.000 0.439 297 P HA 0.179 nan 4.420 nan 0.000 0.274 297 P C -2.359 174.282 177.300 -1.098 0.000 1.246 297 P CA -1.648 60.492 63.100 -1.600 0.000 0.795 297 P CB 0.298 31.367 31.700 -1.051 0.000 1.006 298 P HA -0.180 nan 4.420 nan 0.000 0.216 298 P C 1.476 178.436 177.300 -0.567 0.000 1.150 298 P CA 1.638 64.259 63.100 -0.798 0.000 0.837 298 P CB -0.217 31.001 31.700 -0.804 0.000 0.786 299 E N -0.644 119.235 120.200 -0.536 0.000 2.268 299 E HA -0.151 4.211 4.350 0.020 0.000 0.195 299 E C 1.877 178.347 176.600 -0.216 0.000 0.995 299 E CA 0.952 57.165 56.400 -0.311 0.000 0.836 299 E CB -0.930 28.633 29.700 -0.228 0.000 0.763 299 E HN 0.290 nan 8.360 nan 0.000 0.491 300 M N 1.111 120.512 119.600 -0.331 0.000 2.357 300 M HA 0.100 4.592 4.480 0.020 0.000 0.266 300 M C 2.403 178.578 176.300 -0.208 0.000 1.095 300 M CA 0.861 55.967 55.300 -0.323 0.000 1.156 300 M CB 0.014 32.326 32.600 -0.481 0.000 1.365 300 M HN 0.209 nan 8.290 nan 0.000 0.447 301 I N -2.484 117.925 120.570 -0.269 0.000 2.761 301 I HA -0.032 4.150 4.170 0.020 0.000 0.261 301 I C 0.972 177.048 176.117 -0.068 0.000 1.198 301 I CA 1.189 62.374 61.300 -0.191 0.000 1.482 301 I CB -0.411 37.318 38.000 -0.452 0.000 1.100 301 I HN 0.195 nan 8.210 nan 0.000 0.445 302 E N 1.559 121.682 120.200 -0.129 0.000 2.489 302 E HA 0.181 4.543 4.350 0.020 0.000 0.193 302 E C 1.383 177.993 176.600 0.017 0.000 1.057 302 E CA 0.440 56.829 56.400 -0.018 0.000 0.866 302 E CB 0.243 29.903 29.700 -0.067 0.000 0.916 302 E HN 0.714 nan 8.360 nan 0.000 0.500 303 G N 2.098 110.905 108.800 0.013 0.000 2.153 303 G HA2 -0.349 3.623 3.960 0.020 0.000 0.252 303 G HA3 -0.349 3.623 3.960 0.020 0.000 0.252 303 G C 0.239 175.157 174.900 0.030 0.000 0.994 303 G CA 0.438 45.560 45.100 0.036 0.000 0.698 303 G HN 0.173 nan 8.290 nan 0.000 0.521 304 R N -1.478 119.030 120.500 0.014 0.000 2.531 304 R HA 0.698 5.050 4.340 0.020 0.000 0.260 304 R C 0.790 177.111 176.300 0.035 0.000 1.144 304 R CA -1.005 55.098 56.100 0.004 0.000 1.171 304 R CB 0.239 30.520 30.300 -0.032 0.000 1.199 304 R HN 0.196 nan 8.270 nan 0.000 0.594 305 M N 2.443 122.034 119.600 -0.015 0.000 2.239 305 M HA 0.034 4.526 4.480 0.020 0.000 0.348 305 M C -0.602 175.682 176.300 -0.027 0.000 1.239 305 M CA 0.701 55.959 55.300 -0.069 0.000 1.114 305 M CB 0.341 32.898 32.600 -0.072 0.000 1.641 305 M HN 0.504 nan 8.290 nan 0.000 0.453 306 H N 1.472 120.503 119.070 -0.065 0.000 2.851 306 H HA 0.725 5.293 4.556 0.020 0.000 0.372 306 H C -1.615 173.682 175.328 -0.052 0.000 1.158 306 H CA -0.990 55.016 56.048 -0.070 0.000 1.159 306 H CB 1.267 30.978 29.762 -0.086 0.000 1.757 306 H HN 0.664 nan 8.280 nan 0.000 0.546 307 D N 0.730 121.169 120.400 0.064 0.000 3.096 307 D HA -0.001 4.651 4.640 0.020 0.000 0.277 307 D C 1.280 177.586 176.300 0.009 0.000 1.256 307 D CA -0.410 53.591 54.000 0.001 0.000 1.044 307 D CB 0.012 40.790 40.800 -0.037 0.000 1.318 307 D HN 0.547 nan 8.370 nan 0.000 0.622 308 E N 0.170 120.315 120.200 -0.091 0.000 2.265 308 E HA -0.194 4.167 4.350 0.020 0.000 0.196 308 E C 0.916 177.542 176.600 0.043 0.000 0.996 308 E CA 0.861 57.126 56.400 -0.224 0.000 0.832 308 E CB -0.190 29.195 29.700 -0.526 0.000 0.756 308 E HN 0.191 nan 8.360 nan 0.000 0.491 309 K N 0.955 121.396 120.400 0.068 0.000 2.515 309 K HA 0.025 4.357 4.320 0.020 0.000 0.196 309 K C 2.078 178.769 176.600 0.152 0.000 1.038 309 K CA 0.351 56.711 56.287 0.122 0.000 0.967 309 K CB -0.301 32.251 32.500 0.085 0.000 0.780 309 K HN 0.102 nan 8.250 nan 0.000 0.483 310 V N 1.683 121.676 119.914 0.132 0.000 2.343 310 V HA -0.231 3.901 4.120 0.020 0.000 0.247 310 V C 1.493 177.718 176.094 0.219 0.000 1.051 310 V CA 1.898 64.275 62.300 0.129 0.000 1.036 310 V CB -0.290 31.582 31.823 0.082 0.000 0.654 310 V HN 0.248 nan 8.190 nan 0.000 0.451 311 D N -0.311 120.235 120.400 0.244 0.000 2.269 311 D HA -0.062 4.590 4.640 0.020 0.000 0.208 311 D C 2.076 178.487 176.300 0.185 0.000 0.963 311 D CA 0.634 54.775 54.000 0.235 0.000 0.864 311 D CB -0.036 40.956 40.800 0.320 0.000 0.936 311 D HN 0.231 nan 8.370 nan 0.000 0.505 312 L N 0.023 121.372 121.223 0.209 0.000 2.072 312 L HA -0.109 4.243 4.340 0.020 0.000 0.205 312 L C 2.318 179.280 176.870 0.154 0.000 1.079 312 L CA 1.011 55.946 54.840 0.159 0.000 0.752 312 L CB -1.120 41.038 42.059 0.163 0.000 0.906 312 L HN 0.328 nan 8.230 nan 0.000 0.436 313 W N 1.312 122.629 121.300 0.028 0.000 2.333 313 W HA -0.238 4.433 4.660 0.019 0.000 0.316 313 W C 2.433 178.956 176.519 0.006 0.000 1.215 313 W CA 1.888 59.236 57.345 0.005 0.000 1.278 313 W CB -0.304 29.144 29.460 -0.020 0.000 1.154 313 W HN 0.139 nan 8.180 nan 0.000 0.486 314 S N 1.431 117.286 115.700 0.258 0.000 2.387 314 S HA -0.250 4.232 4.470 0.020 0.000 0.230 314 S C 1.697 176.290 174.600 -0.012 0.000 1.035 314 S CA 1.639 59.930 58.200 0.151 0.000 1.014 314 S CB -0.851 62.450 63.200 0.169 0.000 0.836 314 S HN 0.217 nan 8.310 nan 0.000 0.466 315 L N 1.832 123.043 121.223 -0.020 0.000 2.093 315 L HA 0.044 4.396 4.340 0.020 0.000 0.208 315 L C 2.322 179.115 176.870 -0.129 0.000 1.085 315 L CA 1.718 56.522 54.840 -0.059 0.000 0.755 315 L CB -1.340 40.715 42.059 -0.007 0.000 0.904 315 L HN 0.333 nan 8.230 nan 0.000 0.435 316 G N -1.537 107.147 108.800 -0.192 0.000 2.402 316 G HA2 -0.168 3.804 3.960 0.020 0.000 0.216 316 G HA3 -0.168 3.804 3.960 0.020 0.000 0.216 316 G C 1.546 176.218 174.900 -0.380 0.000 1.162 316 G CA 0.960 45.883 45.100 -0.294 0.000 0.777 316 G HN 0.294 nan 8.290 nan 0.000 0.539 317 V N 0.962 120.607 119.914 -0.450 0.000 2.295 317 V HA -0.132 4.000 4.120 0.020 0.000 0.246 317 V C 2.885 178.832 176.094 -0.245 0.000 1.049 317 V CA 1.373 63.431 62.300 -0.403 0.000 1.024 317 V CB -0.524 31.126 31.823 -0.289 0.000 0.648 317 V HN 0.316 nan 8.190 nan 0.000 0.447 318 L N -0.641 120.439 121.223 -0.238 0.000 2.012 318 L HA -0.271 4.081 4.340 0.020 0.000 0.210 318 L C 2.725 179.185 176.870 -0.683 0.000 1.073 318 L CA 1.994 56.519 54.840 -0.526 0.000 0.748 318 L CB -0.610 41.091 42.059 -0.597 0.000 0.891 318 L HN 0.518 nan 8.230 nan 0.000 0.431 319 C N -0.893 118.210 119.300 -0.329 0.000 2.413 319 C HA -0.271 4.201 4.460 0.020 0.000 0.276 319 C C 2.806 177.784 174.990 -0.020 0.000 1.236 319 C CA 0.910 59.877 59.018 -0.085 0.000 1.735 319 C CB -0.747 26.980 27.740 -0.021 0.000 2.031 319 C HN 0.585 nan 8.230 nan 0.000 0.474 320 Y N 1.497 121.671 120.300 -0.211 0.000 2.097 320 Y HA -0.189 4.373 4.550 0.020 0.000 0.282 320 Y C 2.484 178.313 175.900 -0.119 0.000 1.152 320 Y CA 2.533 60.523 58.100 -0.185 0.000 1.136 320 Y CB -0.668 37.557 38.460 -0.391 0.000 0.975 320 Y HN 0.508 nan 8.280 nan 0.000 0.498 321 E N -0.802 119.445 120.200 0.078 0.000 2.110 321 E HA -0.190 4.172 4.350 0.020 0.000 0.193 321 E C 1.980 178.640 176.600 0.100 0.000 0.988 321 E CA 1.248 57.690 56.400 0.071 0.000 0.804 321 E CB -0.316 29.407 29.700 0.037 0.000 0.745 321 E HN 0.415 nan 8.360 nan 0.000 0.458 322 F N 0.941 120.883 119.950 -0.013 0.000 2.095 322 F HA -0.157 4.382 4.527 0.019 0.000 0.298 322 F C 2.209 177.981 175.800 -0.046 0.000 1.104 322 F CA 0.959 58.921 58.000 -0.063 0.000 1.232 322 F CB -0.896 38.257 39.000 0.255 0.000 0.987 322 F HN 0.097 nan 8.300 nan 0.000 0.475 323 L N -1.191 120.172 121.223 0.234 0.000 2.156 323 L HA -0.129 4.223 4.340 0.020 0.000 0.208 323 L C 2.126 179.092 176.870 0.160 0.000 1.095 323 L CA 0.590 55.541 54.840 0.185 0.000 0.770 323 L CB -0.511 41.628 42.059 0.133 0.000 0.914 323 L HN -0.062 nan 8.230 nan 0.000 0.439 324 V N -1.229 118.688 119.914 0.005 0.000 2.949 324 V HA 0.251 4.383 4.120 0.020 0.000 0.245 324 V C 1.659 177.792 176.094 0.066 0.000 1.086 324 V CA 1.099 63.425 62.300 0.045 0.000 1.097 324 V CB 0.331 31.951 31.823 -0.338 0.000 0.762 324 V HN 0.608 nan 8.190 nan 0.000 0.470 325 G N 1.249 110.049 108.800 0.001 0.000 2.195 325 G HA2 -0.210 3.762 3.960 0.020 0.000 0.224 325 G HA3 -0.210 3.762 3.960 0.020 0.000 0.224 325 G C 0.195 175.092 174.900 -0.005 0.000 0.990 325 G CA 0.240 45.321 45.100 -0.033 0.000 0.639 325 G HN 0.708 nan 8.290 nan 0.000 0.514 326 K N -0.078 120.348 120.400 0.043 0.000 2.527 326 K HA 0.683 5.015 4.320 0.020 0.000 0.260 326 K C -3.339 173.313 176.600 0.087 0.000 0.937 326 K CA -2.211 54.106 56.287 0.051 0.000 0.826 326 K CB 3.268 35.792 32.500 0.040 0.000 1.359 326 K HN 0.013 nan 8.250 nan 0.000 0.434 327 P HA 0.061 nan 4.420 nan 0.000 0.269 327 P C -2.009 175.028 177.300 -0.438 0.000 1.215 327 P CA -1.156 61.815 63.100 -0.215 0.000 0.780 327 P CB 0.297 31.777 31.700 -0.366 0.000 0.898 328 P HA -0.038 nan 4.420 nan 0.000 0.226 328 P C 0.412 177.006 177.300 -1.178 0.000 1.153 328 P CA 1.353 63.442 63.100 -1.685 0.000 0.777 328 P CB -0.132 29.940 31.700 -2.713 0.000 0.794 329 F N -0.610 119.115 119.950 -0.375 0.000 2.654 329 F HA 0.303 4.842 4.527 0.020 0.000 0.303 329 F C 1.090 176.796 175.800 -0.157 0.000 1.099 329 F CA -1.169 56.703 58.000 -0.214 0.000 1.270 329 F CB -0.426 38.474 39.000 -0.167 0.000 1.024 329 F HN -0.151 nan 8.300 nan 0.000 0.548 330 E N 1.789 121.943 120.200 -0.075 0.000 2.442 330 E HA 0.385 4.747 4.350 0.020 0.000 0.262 330 E C -0.195 176.404 176.600 -0.002 0.000 1.004 330 E CA 0.152 56.527 56.400 -0.041 0.000 0.928 330 E CB 0.739 30.408 29.700 -0.052 0.000 0.937 330 E HN 0.312 nan 8.360 nan 0.000 0.446 331 A N 3.773 126.602 122.820 0.014 0.000 2.588 331 A HA 0.284 4.616 4.320 0.020 0.000 0.290 331 A C 0.020 177.625 177.584 0.035 0.000 1.136 331 A CA -0.716 51.337 52.037 0.027 0.000 0.681 331 A CB 1.141 20.161 19.000 0.035 0.000 1.282 331 A HN 0.760 nan 8.150 nan 0.000 0.421 332 N N -0.239 118.484 118.700 0.038 0.000 2.463 332 N HA 0.034 4.786 4.740 0.020 0.000 0.181 332 N C -0.352 175.192 175.510 0.057 0.000 1.078 332 N CA 1.016 54.092 53.050 0.042 0.000 0.902 332 N CB 0.440 38.948 38.487 0.035 0.000 0.970 332 N HN 0.555 nan 8.380 nan 0.000 0.451 333 T N -0.688 113.906 114.554 0.067 0.000 2.912 333 T HA 0.135 4.496 4.350 0.020 0.000 0.299 333 T C 0.369 175.148 174.700 0.132 0.000 1.052 333 T CA -0.648 61.509 62.100 0.096 0.000 0.996 333 T CB 2.158 71.073 68.868 0.078 0.000 1.070 333 T HN 0.046 nan 8.240 nan 0.000 0.465 334 Y N 2.491 122.813 120.300 0.036 0.000 2.165 334 Y HA -0.235 4.327 4.550 0.020 0.000 0.286 334 Y C 2.313 178.256 175.900 0.071 0.000 1.155 334 Y CA 1.785 59.915 58.100 0.051 0.000 1.164 334 Y CB 0.177 38.657 38.460 0.033 0.000 0.978 334 Y HN 0.623 nan 8.280 nan 0.000 0.513 335 Q N 0.273 120.253 119.800 0.300 0.000 2.167 335 Q HA -0.178 4.174 4.340 0.020 0.000 0.202 335 Q C 2.237 178.306 176.000 0.115 0.000 0.970 335 Q CA 1.764 57.681 55.803 0.190 0.000 0.855 335 Q CB -0.187 28.622 28.738 0.119 0.000 0.911 335 Q HN 0.627 nan 8.270 nan 0.000 0.438 336 E N -0.455 119.798 120.200 0.089 0.000 2.051 336 E HA -0.135 4.227 4.350 0.020 0.000 0.189 336 E C 1.432 178.063 176.600 0.051 0.000 0.979 336 E CA 1.421 57.860 56.400 0.066 0.000 0.803 336 E CB 0.172 29.904 29.700 0.054 0.000 0.761 336 E HN 0.311 nan 8.360 nan 0.000 0.451 337 T N 0.452 115.018 114.554 0.020 0.000 2.720 337 T HA -0.216 4.146 4.350 0.020 0.000 0.268 337 T C 1.529 176.182 174.700 -0.079 0.000 1.037 337 T CA 1.562 63.648 62.100 -0.023 0.000 1.144 337 T CB -0.626 68.201 68.868 -0.069 0.000 0.864 337 T HN 0.339 nan 8.240 nan 0.000 0.444 338 Y N 1.791 121.947 120.300 -0.240 0.000 2.114 338 Y HA -0.229 4.333 4.550 0.020 0.000 0.282 338 Y C 2.436 178.246 175.900 -0.150 0.000 1.165 338 Y CA 1.596 59.551 58.100 -0.242 0.000 1.148 338 Y CB -0.086 38.239 38.460 -0.225 0.000 0.972 338 Y HN 0.074 nan 8.280 nan 0.000 0.504 339 K N -0.471 120.016 120.400 0.144 0.000 2.057 339 K HA -0.165 4.167 4.320 0.020 0.000 0.207 339 K C 2.203 178.793 176.600 -0.018 0.000 1.049 339 K CA 1.304 57.641 56.287 0.083 0.000 0.931 339 K CB -0.069 32.484 32.500 0.090 0.000 0.714 339 K HN 0.208 nan 8.250 nan 0.000 0.440 340 R N 0.647 121.142 120.500 -0.009 0.000 2.083 340 R HA -0.113 4.239 4.340 0.020 0.000 0.237 340 R C 2.308 178.513 176.300 -0.159 0.000 1.137 340 R CA 1.332 57.452 56.100 0.034 0.000 0.951 340 R CB -0.717 29.684 30.300 0.168 0.000 0.851 340 R HN 0.272 nan 8.270 nan 0.000 0.434 341 I N 0.389 120.712 120.570 -0.412 0.000 2.179 341 I HA -0.264 3.918 4.170 0.020 0.000 0.242 341 I C 2.700 178.527 176.117 -0.482 0.000 1.088 341 I CA 1.360 62.202 61.300 -0.765 0.000 1.357 341 I CB -0.380 37.220 38.000 -0.667 0.000 1.051 341 I HN 0.130 nan 8.210 nan 0.000 0.409 342 S N 0.672 116.139 115.700 -0.388 0.000 2.382 342 S HA -0.165 4.317 4.470 0.020 0.000 0.228 342 S C 2.106 176.657 174.600 -0.082 0.000 1.027 342 S CA 1.423 59.481 58.200 -0.236 0.000 0.991 342 S CB -0.190 62.871 63.200 -0.232 0.000 0.823 342 S HN 0.335 nan 8.310 nan 0.000 0.469 343 R N 0.035 120.489 120.500 -0.078 0.000 2.275 343 R HA 0.176 4.528 4.340 0.020 0.000 0.199 343 R C 0.465 176.785 176.300 0.033 0.000 0.989 343 R CA 0.581 56.658 56.100 -0.039 0.000 1.016 343 R CB -0.006 30.285 30.300 -0.016 0.000 0.918 343 R HN 0.264 nan 8.270 nan 0.000 0.473 344 V N 2.377 122.335 119.914 0.073 0.000 5.820 344 V HA -0.260 3.872 4.120 0.020 0.000 0.300 344 V C -0.278 176.061 176.094 0.408 0.000 0.585 344 V CA 1.661 64.140 62.300 0.299 0.000 0.629 344 V CB -2.232 29.834 31.823 0.405 0.000 0.291 344 V HN 0.546 nan 8.190 nan 0.000 0.887 345 E N 1.540 121.952 120.200 0.353 0.000 2.055 345 E HA 0.667 5.029 4.350 0.020 0.000 0.274 345 E C -0.446 176.315 176.600 0.269 0.000 0.949 345 E CA -0.797 55.726 56.400 0.206 0.000 0.775 345 E CB 1.159 30.902 29.700 0.073 0.000 1.097 345 E HN 0.744 nan 8.360 nan 0.000 0.404 346 F N 0.004 119.896 119.950 -0.096 0.000 2.645 346 F HA 0.740 5.279 4.527 0.020 0.000 0.310 346 F C -1.162 174.424 175.800 -0.357 0.000 1.102 346 F CA -0.857 56.923 58.000 -0.367 0.000 0.952 346 F CB 1.787 40.287 39.000 -0.832 0.000 1.326 346 F HN 0.294 nan 8.300 nan 0.000 0.456 347 T N -0.841 113.530 114.554 -0.305 0.000 2.906 347 T HA 0.692 5.053 4.350 0.020 0.000 0.295 347 T C -1.242 173.357 174.700 -0.168 0.000 1.061 347 T CA -0.676 61.233 62.100 -0.318 0.000 1.000 347 T CB 1.530 70.306 68.868 -0.152 0.000 1.103 347 T HN 0.537 nan 8.240 nan 0.000 0.486 348 F N 2.547 122.518 119.950 0.035 0.000 2.394 348 F HA 0.512 5.051 4.527 0.020 0.000 0.340 348 F C -1.519 174.174 175.800 -0.179 0.000 1.105 348 F CA -1.966 56.013 58.000 -0.036 0.000 1.124 348 F CB 0.842 39.781 39.000 -0.102 0.000 1.145 348 F HN 0.431 nan 8.300 nan 0.000 0.505 349 P HA 0.059 nan 4.420 nan 0.000 0.272 349 P C 0.006 177.063 177.300 -0.405 0.000 1.223 349 P CA -0.205 62.697 63.100 -0.331 0.000 0.784 349 P CB 0.951 32.292 31.700 -0.598 0.000 0.923 350 D N 0.701 120.972 120.400 -0.215 0.000 2.182 350 D HA -0.154 4.498 4.640 0.020 0.000 0.201 350 D C 1.576 177.818 176.300 -0.097 0.000 0.986 350 D CA 1.333 55.269 54.000 -0.106 0.000 0.847 350 D CB -0.487 40.312 40.800 -0.002 0.000 0.942 350 D HN 0.562 nan 8.370 nan 0.000 0.467 351 F N -0.013 119.931 119.950 -0.010 0.000 2.604 351 F HA 0.066 4.605 4.527 0.020 0.000 0.298 351 F C 0.744 176.521 175.800 -0.038 0.000 1.131 351 F CA -0.170 57.819 58.000 -0.018 0.000 1.457 351 F CB -0.622 38.372 39.000 -0.011 0.000 1.095 351 F HN -0.346 nan 8.300 nan 0.000 0.574 352 V N 3.348 123.052 119.914 -0.350 0.000 2.446 352 V HA 0.070 4.202 4.120 0.020 0.000 0.276 352 V C 0.955 176.911 176.094 -0.230 0.000 1.030 352 V CA -0.178 61.962 62.300 -0.267 0.000 1.033 352 V CB -0.010 31.568 31.823 -0.408 0.000 0.993 352 V HN 0.503 nan 8.190 nan 0.000 0.477 353 T N 2.278 116.752 114.554 -0.133 0.000 2.802 353 T HA 0.136 4.498 4.350 0.020 0.000 0.305 353 T C 1.032 175.587 174.700 -0.241 0.000 1.053 353 T CA -0.507 61.531 62.100 -0.104 0.000 1.058 353 T CB 0.940 69.838 68.868 0.051 0.000 0.988 353 T HN 0.621 nan 8.240 nan 0.000 0.539 354 E N 1.648 121.755 120.200 -0.156 0.000 2.150 354 E HA 0.004 4.365 4.350 0.020 0.000 0.193 354 E C 2.334 178.824 176.600 -0.184 0.000 0.985 354 E CA 1.352 57.644 56.400 -0.180 0.000 0.814 354 E CB -1.111 28.536 29.700 -0.089 0.000 0.752 354 E HN 0.919 nan 8.360 nan 0.000 0.466 355 G N 1.400 110.132 108.800 -0.113 0.000 2.418 355 G HA2 -0.192 3.780 3.960 0.020 0.000 0.217 355 G HA3 -0.192 3.780 3.960 0.020 0.000 0.217 355 G C 1.756 176.329 174.900 -0.544 0.000 1.158 355 G CA 1.237 46.307 45.100 -0.049 0.000 0.771 355 G HN 0.406 nan 8.290 nan 0.000 0.545 356 A N 0.864 123.007 122.820 -1.128 0.000 1.873 356 A HA 0.016 4.348 4.320 0.020 0.000 0.215 356 A C 2.412 179.517 177.584 -0.798 0.000 1.186 356 A CA 1.613 52.791 52.037 -1.431 0.000 0.616 356 A CB -0.445 17.860 19.000 -1.158 0.000 0.823 356 A HN 0.329 nan 8.150 nan 0.000 0.442 357 R N -0.446 119.602 120.500 -0.753 0.000 2.103 357 R HA -0.182 4.170 4.340 0.020 0.000 0.242 357 R C 2.057 178.153 176.300 -0.339 0.000 1.142 357 R CA 1.646 57.227 56.100 -0.866 0.000 0.960 357 R CB -0.438 29.307 30.300 -0.925 0.000 0.858 357 R HN 0.702 nan 8.270 nan 0.000 0.439 358 D N 0.604 120.864 120.400 -0.234 0.000 2.097 358 D HA -0.157 4.495 4.640 0.020 0.000 0.197 358 D C 1.913 178.182 176.300 -0.053 0.000 0.984 358 D CA 0.875 54.851 54.000 -0.039 0.000 0.826 358 D CB 0.112 40.970 40.800 0.097 0.000 0.973 358 D HN 0.161 nan 8.370 nan 0.000 0.460 359 L N 0.711 121.763 121.223 -0.285 0.000 2.017 359 L HA -0.173 4.179 4.340 0.020 0.000 0.208 359 L C 2.651 179.407 176.870 -0.190 0.000 1.073 359 L CA 0.985 55.560 54.840 -0.441 0.000 0.745 359 L CB -0.325 41.349 42.059 -0.642 0.000 0.894 359 L HN 0.084 nan 8.230 nan 0.000 0.432 360 I N -0.685 119.797 120.570 -0.147 0.000 2.179 360 I HA -0.297 3.884 4.170 0.020 0.000 0.242 360 I C 2.521 178.681 176.117 0.072 0.000 1.088 360 I CA 1.337 62.619 61.300 -0.031 0.000 1.357 360 I CB -0.223 37.858 38.000 0.136 0.000 1.051 360 I HN 0.179 nan 8.210 nan 0.000 0.409 361 S N 0.235 116.072 115.700 0.228 0.000 2.419 361 S HA -0.132 4.350 4.470 0.020 0.000 0.233 361 S C 2.017 176.711 174.600 0.156 0.000 1.016 361 S CA 1.079 59.448 58.200 0.282 0.000 0.974 361 S CB -0.273 63.091 63.200 0.273 0.000 0.786 361 S HN 0.380 nan 8.310 nan 0.000 0.492 362 R N 0.073 120.625 120.500 0.088 0.000 2.093 362 R HA 0.108 4.460 4.340 0.020 0.000 0.224 362 R C 1.725 178.067 176.300 0.070 0.000 1.101 362 R CA 0.677 56.825 56.100 0.081 0.000 0.979 362 R CB -0.247 30.096 30.300 0.071 0.000 0.877 362 R HN 0.245 nan 8.270 nan 0.000 0.441 363 L N 0.421 121.654 121.223 0.015 0.000 2.131 363 L HA 0.002 4.353 4.340 0.020 0.000 0.206 363 L C 1.219 178.075 176.870 -0.024 0.000 1.087 363 L CA 1.455 56.289 54.840 -0.010 0.000 0.767 363 L CB -0.259 41.748 42.059 -0.087 0.000 0.917 363 L HN 0.118 nan 8.230 nan 0.000 0.441 364 L N 0.710 121.870 121.223 -0.106 0.000 2.934 364 L HA 0.117 4.469 4.340 0.020 0.000 0.233 364 L C 0.178 177.190 176.870 0.237 0.000 1.358 364 L CA -0.193 54.522 54.840 -0.209 0.000 1.233 364 L CB -0.442 41.301 42.059 -0.527 0.000 1.594 364 L HN -0.018 nan 8.230 nan 0.000 0.439 365 K N -0.134 120.451 120.400 0.309 0.000 2.205 365 K HA 0.091 4.423 4.320 0.020 0.000 0.279 365 K C 1.005 177.834 176.600 0.382 0.000 1.027 365 K CA -0.418 56.056 56.287 0.312 0.000 0.932 365 K CB 1.512 34.136 32.500 0.207 0.000 1.032 365 K HN 0.202 nan 8.250 nan 0.000 0.466 366 H N 2.705 121.907 119.070 0.221 0.000 2.387 366 H HA -0.119 4.449 4.556 0.020 0.000 0.299 366 H C -0.084 175.256 175.328 0.020 0.000 1.090 366 H CA 1.256 57.356 56.048 0.088 0.000 1.332 366 H CB 0.538 30.323 29.762 0.038 0.000 1.386 366 H HN 0.600 nan 8.280 nan 0.000 0.516 367 N N 1.531 120.305 118.700 0.123 0.000 2.406 367 N HA 0.019 4.771 4.740 0.020 0.000 0.251 367 N C -1.697 173.838 175.510 0.042 0.000 1.069 367 N CA -1.668 51.414 53.050 0.054 0.000 0.947 367 N CB 1.420 39.970 38.487 0.104 0.000 1.111 367 N HN 0.131 nan 8.380 nan 0.000 0.497 368 P HA -0.160 nan 4.420 nan 0.000 0.216 368 P C 0.969 178.301 177.300 0.054 0.000 1.150 368 P CA 1.269 64.384 63.100 0.026 0.000 0.843 368 P CB 0.176 31.868 31.700 -0.013 0.000 0.787 369 S N 0.039 115.764 115.700 0.041 0.000 2.400 369 S HA -0.171 4.311 4.470 0.020 0.000 0.232 369 S C 1.949 176.586 174.600 0.062 0.000 1.025 369 S CA 1.082 59.310 58.200 0.046 0.000 0.993 369 S CB -0.702 62.520 63.200 0.037 0.000 0.808 369 S HN 0.282 nan 8.310 nan 0.000 0.478 370 Q N 0.656 120.500 119.800 0.073 0.000 2.311 370 Q HA 0.126 4.478 4.340 0.020 0.000 0.203 370 Q C 0.511 176.568 176.000 0.095 0.000 0.954 370 Q CA 0.346 56.199 55.803 0.083 0.000 0.885 370 Q CB -0.039 28.755 28.738 0.093 0.000 0.963 370 Q HN 0.542 nan 8.270 nan 0.000 0.471 371 R N 2.195 122.758 120.500 0.105 0.000 2.623 371 R HA 0.087 4.439 4.340 0.020 0.000 0.271 371 R C -2.053 174.308 176.300 0.101 0.000 1.043 371 R CA -1.108 55.060 56.100 0.114 0.000 1.083 371 R CB -0.152 30.230 30.300 0.137 0.000 0.974 371 R HN 0.050 nan 8.270 nan 0.000 0.436 372 P HA -0.037 nan 4.420 nan 0.000 0.272 372 P C -0.344 177.017 177.300 0.101 0.000 1.240 372 P CA 0.060 63.218 63.100 0.097 0.000 0.791 372 P CB 0.617 32.378 31.700 0.102 0.000 0.978 373 M N 0.808 120.467 119.600 0.098 0.000 2.226 373 M HA 0.091 4.583 4.480 0.020 0.000 0.324 373 M C 1.808 178.169 176.300 0.102 0.000 1.112 373 M CA -0.190 55.172 55.300 0.103 0.000 1.176 373 M CB 0.073 32.729 32.600 0.093 0.000 1.430 373 M HN 0.235 nan 8.290 nan 0.000 0.462 374 L N 0.829 122.114 121.223 0.103 0.000 2.187 374 L HA -0.241 4.111 4.340 0.020 0.000 0.213 374 L C 2.334 179.252 176.870 0.081 0.000 1.100 374 L CA 1.167 56.055 54.840 0.079 0.000 0.765 374 L CB -0.578 41.509 42.059 0.046 0.000 0.904 374 L HN 0.654 nan 8.230 nan 0.000 0.437 375 R N 0.176 120.727 120.500 0.085 0.000 2.075 375 R HA -0.115 4.237 4.340 0.020 0.000 0.232 375 R C 2.100 178.453 176.300 0.088 0.000 1.126 375 R CA 1.111 57.260 56.100 0.082 0.000 0.963 375 R CB -0.542 29.804 30.300 0.077 0.000 0.858 375 R HN 0.441 nan 8.270 nan 0.000 0.435 376 E N -0.144 120.114 120.200 0.096 0.000 2.107 376 E HA -0.094 4.268 4.350 0.020 0.000 0.191 376 E C 1.901 178.588 176.600 0.145 0.000 0.982 376 E CA 1.197 57.664 56.400 0.112 0.000 0.809 376 E CB -0.056 29.710 29.700 0.111 0.000 0.756 376 E HN 0.027 nan 8.360 nan 0.000 0.459 377 V N 1.739 121.731 119.914 0.130 0.000 2.332 377 V HA -0.260 3.872 4.120 0.020 0.000 0.248 377 V C 2.319 178.506 176.094 0.155 0.000 1.055 377 V CA 1.531 63.913 62.300 0.136 0.000 1.038 377 V CB -0.438 31.442 31.823 0.094 0.000 0.651 377 V HN 0.258 nan 8.190 nan 0.000 0.450 378 L N -0.485 120.811 121.223 0.121 0.000 2.265 378 L HA -0.145 4.206 4.340 0.020 0.000 0.215 378 L C 2.347 179.282 176.870 0.108 0.000 1.117 378 L CA 1.414 56.317 54.840 0.106 0.000 0.782 378 L CB -0.402 41.708 42.059 0.084 0.000 0.914 378 L HN 0.415 nan 8.230 nan 0.000 0.441 379 E N -1.922 118.350 120.200 0.119 0.000 2.452 379 E HA -0.048 4.314 4.350 0.020 0.000 0.197 379 E C 0.257 176.929 176.600 0.120 0.000 1.022 379 E CA -0.216 56.242 56.400 0.097 0.000 0.890 379 E CB 0.171 29.916 29.700 0.074 0.000 0.918 379 E HN 0.405 nan 8.360 nan 0.000 0.496 380 H N 2.619 121.741 119.070 0.088 0.000 3.140 380 H HA -0.054 4.514 4.556 0.020 0.000 0.316 380 H C -1.431 173.968 175.328 0.119 0.000 0.986 380 H CA -0.744 55.371 56.048 0.113 0.000 1.397 380 H CB 0.957 30.810 29.762 0.152 0.000 1.377 380 H HN -0.094 nan 8.280 nan 0.000 0.585 381 P HA -0.225 nan 4.420 nan 0.000 0.216 381 P C 1.302 178.684 177.300 0.137 0.000 1.150 381 P CA 1.441 64.513 63.100 -0.046 0.000 0.843 381 P CB -0.147 31.477 31.700 -0.128 0.000 0.787 382 W N 0.734 122.143 121.300 0.182 0.000 2.388 382 W HA -0.115 4.557 4.660 0.020 0.000 0.294 382 W C 2.044 178.656 176.519 0.156 0.000 1.212 382 W CA 1.005 58.476 57.345 0.211 0.000 1.271 382 W CB -0.524 29.106 29.460 0.283 0.000 1.126 382 W HN -0.267 nan 8.180 nan 0.000 0.535 383 I N 0.156 120.893 120.570 0.278 0.000 2.142 383 I HA -0.290 3.892 4.170 0.020 0.000 0.240 383 I C 2.223 178.294 176.117 -0.077 0.000 1.078 383 I CA 2.013 63.330 61.300 0.027 0.000 1.343 383 I CB -1.794 36.313 38.000 0.177 0.000 1.046 383 I HN -0.062 nan 8.210 nan 0.000 0.405 384 T N 1.542 116.097 114.554 0.002 0.000 2.665 384 T HA -0.174 4.187 4.350 0.020 0.000 0.268 384 T C 2.009 176.661 174.700 -0.081 0.000 1.035 384 T CA 1.829 63.912 62.100 -0.028 0.000 1.151 384 T CB -0.363 68.505 68.868 -0.000 0.000 0.862 384 T HN 0.480 nan 8.240 nan 0.000 0.438 385 A N 1.776 124.535 122.820 -0.102 0.000 1.972 385 A HA -0.094 4.238 4.320 0.020 0.000 0.219 385 A C 2.179 179.645 177.584 -0.197 0.000 1.169 385 A CA 1.359 53.321 52.037 -0.126 0.000 0.635 385 A CB -0.277 18.663 19.000 -0.100 0.000 0.810 385 A HN 0.472 nan 8.150 nan 0.000 0.446 386 N N -1.131 117.377 118.700 -0.321 0.000 2.348 386 N HA 0.057 4.809 4.740 0.020 0.000 0.183 386 N C 0.371 175.706 175.510 -0.293 0.000 1.094 386 N CA 0.265 53.089 53.050 -0.377 0.000 0.885 386 N CB 0.286 38.362 38.487 -0.685 0.000 1.065 386 N HN 0.306 nan 8.380 nan 0.000 0.472 387 S N 0.547 116.103 115.700 -0.239 0.000 2.580 387 S HA 0.327 4.808 4.470 0.020 0.000 0.274 387 S C 0.421 174.947 174.600 -0.123 0.000 1.329 387 S CA -0.353 57.747 58.200 -0.167 0.000 1.036 387 S CB 0.819 63.955 63.200 -0.107 0.000 0.919 387 S HN 0.073 nan 8.310 nan 0.000 0.515 388 S N 0.000 115.633 115.700 -0.112 0.000 2.498 388 S HA 0.000 4.482 4.470 0.020 0.000 0.327 388 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 388 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517