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 1ol7_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 WSVHAPSSRR XXLCGTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SSKP 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 0.000 175.634 176.000 -0.611 0.000 1.003 127 Q CA 0.000 55.480 55.803 -0.537 0.000 1.022 127 Q CB 0.000 28.344 28.738 -0.657 0.000 1.108 128 W N 1.491 122.707 121.300 -0.140 0.000 2.303 128 W HA 0.695 5.355 4.660 0.000 0.000 0.334 128 W C 0.115 176.267 176.519 -0.610 0.000 1.197 128 W CA -0.255 56.936 57.345 -0.257 0.000 1.262 128 W CB 1.183 30.640 29.460 -0.006 0.000 1.153 128 W HN 0.371 nan 8.180 nan 0.000 0.596 129 A N 1.521 124.053 122.820 -0.479 0.000 2.572 129 A HA 0.417 4.737 4.320 0.000 0.000 0.295 129 A C -0.135 177.040 177.584 -0.681 0.000 1.072 129 A CA -0.748 50.876 52.037 -0.689 0.000 0.691 129 A CB 1.315 20.137 19.000 -0.297 0.000 1.291 129 A HN 0.724 nan 8.150 nan 0.000 0.404 130 L N 0.459 121.348 121.223 -0.556 0.000 2.189 130 L HA -0.078 4.262 4.340 0.000 0.000 0.214 130 L C 1.434 178.280 176.870 -0.040 0.000 1.097 130 L CA 2.484 57.197 54.840 -0.212 0.000 0.764 130 L CB -0.564 41.395 42.059 -0.166 0.000 0.900 130 L HN 0.814 nan 8.230 nan 0.000 0.436 131 E N -0.989 119.153 120.200 -0.097 0.000 2.494 131 E HA -0.043 4.307 4.350 0.000 0.000 0.193 131 E C 1.337 177.877 176.600 -0.100 0.000 1.074 131 E CA 0.402 56.760 56.400 -0.069 0.000 0.867 131 E CB -0.115 29.541 29.700 -0.073 0.000 0.924 131 E HN 0.507 nan 8.360 nan 0.000 0.502 132 D N -0.739 119.569 120.400 -0.152 0.000 2.366 132 D HA 0.059 4.699 4.640 0.000 0.000 0.205 132 D C -0.308 175.651 176.300 -0.569 0.000 1.022 132 D CA 0.369 54.142 54.000 -0.378 0.000 0.868 132 D CB 0.470 40.928 40.800 -0.570 0.000 0.953 132 D HN 0.096 nan 8.370 nan 0.000 0.514 133 F N 1.013 120.908 119.950 -0.092 0.000 2.538 133 F HA 0.337 4.864 4.527 0.000 0.000 0.325 133 F C 0.550 176.327 175.800 -0.038 0.000 1.066 133 F CA -0.945 57.020 58.000 -0.058 0.000 0.946 133 F CB 1.378 40.353 39.000 -0.042 0.000 1.199 133 F HN -0.404 nan 8.300 nan 0.000 0.473 134 E N 3.052 123.348 120.200 0.160 0.000 2.055 134 E HA 0.314 4.664 4.350 0.000 0.000 0.274 134 E C -0.728 175.928 176.600 0.093 0.000 0.949 134 E CA -0.558 55.894 56.400 0.085 0.000 0.775 134 E CB 1.097 30.826 29.700 0.048 0.000 1.097 134 E HN 0.275 nan 8.360 nan 0.000 0.404 135 I N 2.851 123.458 120.570 0.062 0.000 2.496 135 I HA 0.131 4.301 4.170 0.000 0.000 0.285 135 I C 1.114 177.261 176.117 0.050 0.000 1.080 135 I CA 0.288 61.613 61.300 0.041 0.000 1.404 135 I CB 0.465 38.439 38.000 -0.043 0.000 1.403 135 I HN 0.553 nan 8.210 nan 0.000 0.539 136 G N 6.869 115.716 108.800 0.078 0.000 2.773 136 G HA2 0.445 4.405 3.960 0.000 0.000 0.186 136 G HA3 0.445 4.405 3.960 0.000 0.000 0.186 136 G C 0.086 175.069 174.900 0.139 0.000 1.411 136 G CA -0.720 44.425 45.100 0.074 0.000 1.054 136 G HN 0.704 nan 8.290 nan 0.000 0.579 137 R N -0.421 120.146 120.500 0.112 0.000 2.560 137 R HA 0.411 4.752 4.340 0.000 0.000 0.270 137 R C -2.737 173.657 176.300 0.157 0.000 1.074 137 R CA -1.142 55.041 56.100 0.137 0.000 1.140 137 R CB 0.398 30.745 30.300 0.078 0.000 1.073 137 R HN 0.073 nan 8.270 nan 0.000 0.527 138 P HA 0.010 nan 4.420 nan 0.000 0.265 138 P C 0.053 177.287 177.300 -0.109 0.000 1.222 138 P CA 0.147 63.149 63.100 -0.164 0.000 0.767 138 P CB 0.550 32.160 31.700 -0.150 0.000 0.801 139 L N 2.083 123.233 121.223 -0.122 0.000 2.131 139 L HA 0.164 4.504 4.340 0.000 0.000 0.206 139 L C 1.305 178.151 176.870 -0.039 0.000 1.087 139 L CA 1.255 56.084 54.840 -0.019 0.000 0.767 139 L CB -0.335 41.750 42.059 0.043 0.000 0.917 139 L HN 0.536 nan 8.230 nan 0.000 0.441 140 G N -1.028 107.705 108.800 -0.111 0.000 2.550 140 G HA2 0.287 4.247 3.960 0.000 0.000 0.293 140 G HA3 0.287 4.247 3.960 0.000 0.000 0.293 140 G C -1.846 172.983 174.900 -0.118 0.000 1.402 140 G CA -0.577 44.472 45.100 -0.084 0.000 0.784 140 G HN -0.186 nan 8.290 nan 0.000 0.482 141 K N 0.236 120.588 120.400 -0.080 0.000 2.394 141 K HA 0.621 4.941 4.320 0.000 0.000 0.260 141 K C 0.500 177.071 176.600 -0.048 0.000 0.967 141 K CA -0.342 55.904 56.287 -0.068 0.000 0.855 141 K CB 1.172 33.638 32.500 -0.056 0.000 1.101 141 K HN 0.708 nan 8.250 nan 0.000 0.433 142 G N 2.566 111.354 108.800 -0.021 0.000 2.695 142 G HA2 0.128 4.088 3.960 0.000 0.000 0.213 142 G HA3 0.128 4.088 3.960 0.000 0.000 0.213 142 G C 0.158 175.056 174.900 -0.004 0.000 1.406 142 G CA -0.199 44.908 45.100 0.012 0.000 1.049 142 G HN 0.639 nan 8.290 nan 0.000 0.573 143 K N -1.806 118.604 120.400 0.017 0.000 2.306 143 K HA 0.273 4.593 4.320 0.000 0.000 0.200 143 K C 1.121 177.529 176.600 -0.319 0.000 1.083 143 K CA 0.196 56.381 56.287 -0.170 0.000 0.959 143 K CB 0.133 32.500 32.500 -0.222 0.000 0.994 143 K HN 0.285 nan 8.250 nan 0.000 0.492 144 F N 0.629 120.606 119.950 0.045 0.000 2.668 144 F HA 0.416 4.943 4.527 0.000 0.000 0.297 144 F C 0.311 176.196 175.800 0.141 0.000 1.124 144 F CA 0.023 58.069 58.000 0.076 0.000 1.353 144 F CB 1.463 40.481 39.000 0.031 0.000 0.992 144 F HN 0.112 nan 8.300 nan 0.000 0.524 145 G N 0.028 108.965 108.800 0.229 0.000 2.316 145 G HA2 -0.011 3.949 3.960 0.000 0.000 0.468 145 G HA3 -0.011 3.949 3.960 0.000 0.000 0.468 145 G C -1.413 173.558 174.900 0.118 0.000 1.523 145 G CA -1.367 43.875 45.100 0.237 0.000 0.972 145 G HN -0.038 nan 8.290 nan 0.000 0.667 146 N N -1.456 117.310 118.700 0.110 0.000 2.424 146 N HA 0.584 5.324 4.740 0.000 0.000 0.257 146 N C 0.065 175.496 175.510 -0.130 0.000 1.250 146 N CA -0.306 52.697 53.050 -0.079 0.000 0.946 146 N CB 1.532 39.879 38.487 -0.234 0.000 1.175 146 N HN 0.486 nan 8.380 nan 0.000 0.477 147 V N 1.583 121.338 119.914 -0.265 0.000 2.459 147 V HA 0.414 4.534 4.120 0.000 0.000 0.295 147 V C -0.943 174.951 176.094 -0.334 0.000 1.029 147 V CA -0.467 61.744 62.300 -0.149 0.000 0.874 147 V CB 0.331 32.124 31.823 -0.051 0.000 0.985 147 V HN 0.491 nan 8.190 nan 0.000 0.438 148 Y N 3.280 123.601 120.300 0.036 0.000 2.598 148 Y HA 0.665 5.215 4.550 0.000 0.000 0.340 148 Y C -0.017 175.891 175.900 0.012 0.000 1.038 148 Y CA -1.025 57.094 58.100 0.032 0.000 1.100 148 Y CB 1.615 40.098 38.460 0.039 0.000 1.281 148 Y HN 0.514 nan 8.280 nan 0.000 0.488 149 L N 1.590 122.902 121.223 0.149 0.000 2.468 149 L HA 0.849 5.189 4.340 0.000 0.000 0.254 149 L C -0.540 176.357 176.870 0.044 0.000 1.171 149 L CA -0.207 54.629 54.840 -0.007 0.000 0.809 149 L CB 0.890 42.883 42.059 -0.111 0.000 1.155 149 L HN 0.784 nan 8.230 nan 0.000 0.473 150 A N 3.007 125.830 122.820 0.004 0.000 2.586 150 A HA 0.565 4.885 4.320 0.000 0.000 0.296 150 A C -1.314 176.338 177.584 0.114 0.000 1.040 150 A CA -0.731 51.352 52.037 0.077 0.000 0.701 150 A CB 0.779 19.839 19.000 0.099 0.000 1.277 150 A HN 0.702 nan 8.150 nan 0.000 0.413 151 R N 1.117 121.701 120.500 0.140 0.000 2.637 151 R HA 0.511 4.851 4.340 0.000 0.000 0.291 151 R C -0.760 175.638 176.300 0.164 0.000 0.963 151 R CA -0.518 55.663 56.100 0.135 0.000 0.901 151 R CB 1.321 31.653 30.300 0.053 0.000 1.160 151 R HN 0.750 nan 8.270 nan 0.000 0.457 152 E N 3.030 123.303 120.200 0.121 0.000 2.290 152 E HA 0.013 4.363 4.350 0.000 0.000 0.277 152 E C 0.019 176.546 176.600 -0.122 0.000 1.035 152 E CA 0.223 56.545 56.400 -0.129 0.000 0.873 152 E CB 1.379 30.998 29.700 -0.134 0.000 1.029 152 E HN 0.555 nan 8.360 nan 0.000 0.419 153 K N 2.504 122.775 120.400 -0.216 0.000 2.113 153 K HA -0.223 4.097 4.320 0.000 0.000 0.208 153 K C 1.678 178.234 176.600 -0.074 0.000 1.047 153 K CA 1.920 58.135 56.287 -0.121 0.000 0.928 153 K CB 0.224 32.642 32.500 -0.136 0.000 0.716 153 K HN 0.498 nan 8.250 nan 0.000 0.446 154 Q N -1.431 118.329 119.800 -0.067 0.000 2.394 154 Q HA 0.075 4.415 4.340 0.000 0.000 0.218 154 Q C 2.038 178.035 176.000 -0.005 0.000 0.907 154 Q CA 0.540 56.324 55.803 -0.031 0.000 0.919 154 Q CB 0.326 29.047 28.738 -0.029 0.000 1.051 154 Q HN 0.058 nan 8.270 nan 0.000 0.538 155 S N 0.700 116.405 115.700 0.008 0.000 2.371 155 S HA -0.099 4.371 4.470 0.000 0.000 0.224 155 S C 0.558 175.201 174.600 0.071 0.000 1.029 155 S CA 1.056 59.288 58.200 0.055 0.000 0.978 155 S CB 0.020 63.269 63.200 0.082 0.000 0.833 155 S HN 0.320 nan 8.310 nan 0.000 0.466 156 K N -0.927 119.508 120.400 0.058 0.000 3.379 156 K HA -0.176 4.144 4.320 0.000 0.000 0.300 156 K C -0.517 176.130 176.600 0.077 0.000 1.302 156 K CA 0.441 56.757 56.287 0.047 0.000 0.877 156 K CB -2.178 30.334 32.500 0.021 0.000 1.343 156 K HN 0.503 nan 8.250 nan 0.000 0.488 157 F N 1.783 121.716 119.950 -0.028 0.000 2.472 157 F HA 0.259 4.786 4.527 0.000 0.000 0.364 157 F C 0.723 176.528 175.800 0.009 0.000 1.090 157 F CA -0.355 57.634 58.000 -0.018 0.000 1.188 157 F CB 0.454 39.419 39.000 -0.057 0.000 1.105 157 F HN -0.034 nan 8.300 nan 0.000 0.536 158 I N 7.608 128.082 120.570 -0.161 0.000 2.395 158 I HA 0.265 4.435 4.170 0.000 0.000 0.289 158 I C -0.620 175.550 176.117 0.088 0.000 1.023 158 I CA -0.481 60.788 61.300 -0.051 0.000 1.350 158 I CB 1.038 38.941 38.000 -0.161 0.000 1.409 158 I HN 0.576 nan 8.210 nan 0.000 0.507 159 L N 5.100 126.431 121.223 0.180 0.000 2.669 159 L HA 0.948 5.288 4.340 0.000 0.000 0.255 159 L C -0.885 176.078 176.870 0.155 0.000 1.123 159 L CA -0.873 54.154 54.840 0.311 0.000 0.941 159 L CB 1.348 43.672 42.059 0.442 0.000 1.552 159 L HN 0.433 nan 8.230 nan 0.000 0.394 160 A N 0.637 123.566 122.820 0.181 0.000 2.331 160 A HA 0.828 5.148 4.320 0.000 0.000 0.320 160 A C -1.384 176.241 177.584 0.068 0.000 1.138 160 A CA -0.329 51.781 52.037 0.122 0.000 0.790 160 A CB 1.141 20.238 19.000 0.162 0.000 1.206 160 A HN 0.620 nan 8.150 nan 0.000 0.470 161 L N 2.153 123.415 121.223 0.065 0.000 2.277 161 L HA 0.379 4.719 4.340 0.000 0.000 0.284 161 L C 0.355 177.282 176.870 0.095 0.000 1.028 161 L CA -0.017 54.840 54.840 0.029 0.000 0.835 161 L CB 1.051 43.119 42.059 0.015 0.000 1.215 161 L HN 0.703 nan 8.230 nan 0.000 0.425 162 K N 3.961 124.375 120.400 0.024 0.000 2.250 162 K HA 0.358 4.678 4.320 0.000 0.000 0.285 162 K C -0.965 175.606 176.600 -0.048 0.000 1.097 162 K CA -0.448 55.846 56.287 0.012 0.000 0.913 162 K CB 0.457 32.947 32.500 -0.016 0.000 1.179 162 K HN 0.389 nan 8.250 nan 0.000 0.462 163 V N 6.632 126.539 119.914 -0.012 0.000 2.488 163 V HA 0.208 4.328 4.120 0.000 0.000 0.277 163 V C -0.079 175.879 176.094 -0.227 0.000 1.046 163 V CA -0.470 61.695 62.300 -0.225 0.000 0.986 163 V CB 0.590 32.340 31.823 -0.121 0.000 0.989 163 V HN 0.599 nan 8.190 nan 0.000 0.475 164 L N 5.206 126.206 121.223 -0.373 0.000 2.362 164 L HA 0.573 4.913 4.340 0.000 0.000 0.275 164 L C -0.698 175.993 176.870 -0.299 0.000 0.998 164 L CA -0.317 54.412 54.840 -0.186 0.000 0.820 164 L CB 1.658 43.630 42.059 -0.145 0.000 1.270 164 L HN 0.365 nan 8.230 nan 0.000 0.415 165 F N 2.348 122.295 119.950 -0.005 0.000 2.445 165 F HA 0.280 4.807 4.527 0.000 0.000 0.359 165 F C 1.551 177.356 175.800 0.008 0.000 1.101 165 F CA -0.188 57.809 58.000 -0.005 0.000 1.177 165 F CB 1.013 40.030 39.000 0.028 0.000 1.110 165 F HN 0.495 nan 8.300 nan 0.000 0.522 166 K N 2.580 123.037 120.400 0.096 0.000 2.044 166 K HA -0.236 4.084 4.320 0.000 0.000 0.210 166 K C 2.214 178.880 176.600 0.110 0.000 1.049 166 K CA 1.522 57.844 56.287 0.058 0.000 0.927 166 K CB -0.281 32.239 32.500 0.032 0.000 0.713 166 K HN 0.768 nan 8.250 nan 0.000 0.443 167 A N 1.617 124.532 122.820 0.159 0.000 1.873 167 A HA -0.275 4.045 4.320 0.000 0.000 0.218 167 A C 2.155 179.815 177.584 0.127 0.000 1.193 167 A CA 1.615 53.726 52.037 0.122 0.000 0.629 167 A CB -0.597 18.471 19.000 0.113 0.000 0.826 167 A HN 0.328 nan 8.150 nan 0.000 0.447 168 Q N -0.856 119.055 119.800 0.185 0.000 2.119 168 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 168 Q C 2.190 178.382 176.000 0.320 0.000 0.972 168 Q CA 1.288 57.219 55.803 0.214 0.000 0.847 168 Q CB -0.228 28.651 28.738 0.235 0.000 0.903 168 Q HN 0.729 nan 8.270 nan 0.000 0.433 169 L N 0.336 121.719 121.223 0.266 0.000 2.046 169 L HA -0.219 4.121 4.340 0.000 0.000 0.208 169 L C 2.233 179.125 176.870 0.037 0.000 1.077 169 L CA 1.288 56.164 54.840 0.060 0.000 0.747 169 L CB -0.311 41.688 42.059 -0.099 0.000 0.896 169 L HN 0.238 nan 8.230 nan 0.000 0.432 170 E N 0.322 120.553 120.200 0.051 0.000 2.017 170 E HA -0.243 4.107 4.350 0.000 0.000 0.193 170 E C 2.482 179.115 176.600 0.055 0.000 0.997 170 E CA 1.577 57.998 56.400 0.035 0.000 0.804 170 E CB -0.190 29.531 29.700 0.034 0.000 0.757 170 E HN 0.430 nan 8.360 nan 0.000 0.448 171 K N 0.560 121.005 120.400 0.074 0.000 2.366 171 K HA -0.063 4.257 4.320 0.000 0.000 0.202 171 K C 1.734 178.385 176.600 0.084 0.000 1.045 171 K CA 1.676 58.004 56.287 0.068 0.000 0.934 171 K CB -0.686 31.850 32.500 0.061 0.000 0.746 171 K HN 0.257 nan 8.250 nan 0.000 0.470 172 A N -1.391 121.505 122.820 0.127 0.000 2.288 172 A HA 0.505 4.825 4.320 0.000 0.000 0.216 172 A C 1.849 179.490 177.584 0.094 0.000 1.199 172 A CA 0.956 53.084 52.037 0.151 0.000 0.891 172 A CB -0.167 19.033 19.000 0.333 0.000 0.923 172 A HN 1.581 nan 8.150 nan 0.000 0.500 173 G N 0.065 108.898 108.800 0.055 0.000 2.295 173 G HA2 -0.156 3.804 3.960 0.000 0.000 0.287 173 G HA3 -0.156 3.804 3.960 0.000 0.000 0.287 173 G C 0.557 175.491 174.900 0.056 0.000 1.055 173 G CA 0.723 45.847 45.100 0.040 0.000 0.922 173 G HN 1.622 nan 8.290 nan 0.000 0.503 174 V N -3.405 116.470 119.914 -0.064 0.000 3.043 174 V HA 0.492 4.612 4.120 0.000 0.000 0.357 174 V C 1.492 177.406 176.094 -0.299 0.000 1.372 174 V CA 0.741 62.890 62.300 -0.253 0.000 1.214 174 V CB 0.382 31.925 31.823 -0.466 0.000 1.224 174 V HN 0.257 nan 8.190 nan 0.000 0.507 175 E N 1.869 122.004 120.200 -0.108 0.000 2.110 175 E HA -0.205 4.145 4.350 0.000 0.000 0.193 175 E C 1.908 178.434 176.600 -0.123 0.000 0.988 175 E CA 2.159 58.482 56.400 -0.128 0.000 0.804 175 E CB -0.520 29.143 29.700 -0.062 0.000 0.745 175 E HN 1.065 nan 8.360 nan 0.000 0.458 176 H N -0.676 118.283 119.070 -0.186 0.000 2.462 176 H HA 0.091 4.647 4.556 0.000 0.000 0.292 176 H C 1.826 177.033 175.328 -0.203 0.000 1.049 176 H CA 0.791 56.738 56.048 -0.169 0.000 1.334 176 H CB -0.083 29.598 29.762 -0.135 0.000 1.404 176 H HN 0.088 nan 8.280 nan 0.000 0.544 177 Q N 0.296 119.607 119.800 -0.815 0.000 2.083 177 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 177 Q C 2.182 177.928 176.000 -0.424 0.000 0.969 177 Q CA 1.136 56.531 55.803 -0.680 0.000 0.838 177 Q CB -0.006 28.223 28.738 -0.849 0.000 0.900 177 Q HN 0.410 nan 8.270 nan 0.000 0.436 178 L N 0.834 121.814 121.223 -0.405 0.000 2.191 178 L HA -0.144 4.196 4.340 0.000 0.000 0.212 178 L C 2.128 178.823 176.870 -0.291 0.000 1.103 178 L CA 1.652 56.292 54.840 -0.332 0.000 0.769 178 L CB -0.294 41.559 42.059 -0.344 0.000 0.908 178 L HN 0.007 nan 8.230 nan 0.000 0.438 179 R N -0.882 119.462 120.500 -0.260 0.000 2.066 179 R HA -0.084 4.256 4.340 0.000 0.000 0.232 179 R C 2.522 178.709 176.300 -0.189 0.000 1.131 179 R CA 1.495 57.465 56.100 -0.216 0.000 0.955 179 R CB -0.152 30.063 30.300 -0.142 0.000 0.851 179 R HN 0.291 nan 8.270 nan 0.000 0.432 180 R N -0.043 120.358 120.500 -0.165 0.000 2.075 180 R HA -0.150 4.190 4.340 0.000 0.000 0.232 180 R C 2.225 178.455 176.300 -0.117 0.000 1.126 180 R CA 1.661 57.688 56.100 -0.121 0.000 0.963 180 R CB -0.165 30.080 30.300 -0.092 0.000 0.858 180 R HN 0.352 nan 8.270 nan 0.000 0.435 181 E N 0.271 120.390 120.200 -0.134 0.000 2.049 181 E HA -0.207 4.144 4.350 0.000 0.000 0.198 181 E C 1.832 178.343 176.600 -0.148 0.000 1.007 181 E CA 1.778 58.128 56.400 -0.084 0.000 0.809 181 E CB 0.057 29.697 29.700 -0.099 0.000 0.749 181 E HN 0.087 nan 8.360 nan 0.000 0.450 182 V N 1.065 120.855 119.914 -0.208 0.000 2.295 182 V HA -0.259 3.861 4.120 0.000 0.000 0.246 182 V C 2.256 178.202 176.094 -0.247 0.000 1.049 182 V CA 2.298 64.450 62.300 -0.247 0.000 1.024 182 V CB -0.575 31.023 31.823 -0.375 0.000 0.648 182 V HN 0.318 nan 8.190 nan 0.000 0.447 183 E N -0.204 119.856 120.200 -0.234 0.000 2.031 183 E HA -0.191 4.159 4.350 0.000 0.000 0.193 183 E C 2.191 178.627 176.600 -0.275 0.000 0.994 183 E CA 1.659 57.903 56.400 -0.259 0.000 0.800 183 E CB -0.192 29.409 29.700 -0.166 0.000 0.752 183 E HN 0.542 nan 8.360 nan 0.000 0.447 184 I N 0.805 121.268 120.570 -0.179 0.000 2.113 184 I HA -0.324 3.846 4.170 0.000 0.000 0.238 184 I C 2.783 178.761 176.117 -0.232 0.000 1.070 184 I CA 1.322 62.548 61.300 -0.124 0.000 1.332 184 I CB -0.346 37.649 38.000 -0.009 0.000 1.044 184 I HN 0.175 nan 8.210 nan 0.000 0.402 185 Q N 0.629 120.188 119.800 -0.401 0.000 2.124 185 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 185 Q C 2.379 178.185 176.000 -0.324 0.000 0.977 185 Q CA 2.211 57.657 55.803 -0.595 0.000 0.850 185 Q CB 0.017 28.363 28.738 -0.653 0.000 0.901 185 Q HN 0.630 nan 8.270 nan 0.000 0.429 186 S N -0.875 114.658 115.700 -0.278 0.000 2.368 186 S HA -0.199 4.271 4.470 0.000 0.000 0.225 186 S C 1.187 175.718 174.600 -0.116 0.000 1.030 186 S CA 1.488 59.557 58.200 -0.219 0.000 0.999 186 S CB -0.632 62.389 63.200 -0.298 0.000 0.844 186 S HN 0.580 nan 8.310 nan 0.000 0.459 187 H N 0.035 119.093 119.070 -0.021 0.000 2.536 187 H HA 0.429 4.985 4.556 0.000 0.000 0.276 187 H C -0.534 174.837 175.328 0.072 0.000 1.019 187 H CA -0.696 55.369 56.048 0.028 0.000 1.159 187 H CB 0.055 29.829 29.762 0.021 0.000 1.373 187 H HN 0.218 nan 8.280 nan 0.000 0.584 188 L N 1.357 122.654 121.223 0.122 0.000 2.357 188 L HA 0.298 4.638 4.340 0.000 0.000 0.273 188 L C 0.013 176.952 176.870 0.116 0.000 1.080 188 L CA -0.145 54.803 54.840 0.180 0.000 0.803 188 L CB 1.000 43.074 42.059 0.025 0.000 1.174 188 L HN 0.129 nan 8.230 nan 0.000 0.443 189 R N 3.105 123.669 120.500 0.107 0.000 2.713 189 R HA 0.368 4.708 4.340 0.000 0.000 0.282 189 R C -1.504 174.640 176.300 -0.259 0.000 1.472 189 R CA -0.615 55.476 56.100 -0.015 0.000 1.060 189 R CB 0.982 31.330 30.300 0.079 0.000 1.237 189 R HN 0.605 nan 8.270 nan 0.000 0.484 190 H N 2.356 121.225 119.070 -0.335 0.000 3.086 190 H HA 0.240 4.796 4.556 0.000 0.000 0.353 190 H C -2.248 172.975 175.328 -0.175 0.000 1.134 190 H CA -1.424 54.391 56.048 -0.389 0.000 1.248 190 H CB 2.648 32.004 29.762 -0.677 0.000 1.878 190 H HN 0.039 nan 8.280 nan 0.000 0.527 191 P HA -0.105 nan 4.420 nan 0.000 0.216 191 P C 0.019 177.411 177.300 0.153 0.000 1.150 191 P CA 1.462 64.623 63.100 0.101 0.000 0.843 191 P CB 0.318 32.035 31.700 0.029 0.000 0.787 192 N N -0.820 118.042 118.700 0.270 0.000 2.378 192 N HA 0.222 4.962 4.740 0.000 0.000 0.243 192 N C -0.290 175.205 175.510 -0.024 0.000 1.137 192 N CA 0.167 53.244 53.050 0.045 0.000 0.862 192 N CB -0.188 38.283 38.487 -0.027 0.000 1.116 192 N HN 0.181 nan 8.380 nan 0.000 0.499 193 I N 0.669 121.259 120.570 0.032 0.000 2.548 193 I HA 0.183 4.353 4.170 0.000 0.000 0.287 193 I C -0.898 175.255 176.117 0.059 0.000 1.103 193 I CA -1.157 60.186 61.300 0.072 0.000 1.049 193 I CB 2.127 40.164 38.000 0.061 0.000 1.232 193 I HN -0.055 nan 8.210 nan 0.000 0.429 194 L N 7.228 128.507 121.223 0.093 0.000 2.462 194 L HA 0.225 4.565 4.340 0.000 0.000 0.272 194 L C 0.534 177.370 176.870 -0.057 0.000 1.166 194 L CA 0.520 55.377 54.840 0.029 0.000 0.880 194 L CB 0.030 42.127 42.059 0.062 0.000 1.142 194 L HN 0.507 nan 8.230 nan 0.000 0.473 195 R N 3.979 124.398 120.500 -0.136 0.000 2.615 195 R HA 0.378 4.718 4.340 0.000 0.000 0.270 195 R C -0.942 175.119 176.300 -0.400 0.000 1.081 195 R CA -0.775 55.174 56.100 -0.251 0.000 1.154 195 R CB 0.744 30.891 30.300 -0.254 0.000 1.063 195 R HN 0.537 nan 8.270 nan 0.000 0.519 196 L N 2.637 123.653 121.223 -0.346 0.000 2.417 196 L HA 0.205 4.545 4.340 0.000 0.000 0.259 196 L C -0.007 176.767 176.870 -0.159 0.000 1.023 196 L CA -0.165 54.506 54.840 -0.281 0.000 0.901 196 L CB 0.744 42.695 42.059 -0.180 0.000 1.227 196 L HN 0.619 nan 8.230 nan 0.000 0.454 197 Y N 3.109 123.427 120.300 0.029 0.000 2.070 197 Y HA 0.061 4.611 4.550 0.000 0.000 0.280 197 Y C 1.611 177.575 175.900 0.106 0.000 1.148 197 Y CA 0.946 59.071 58.100 0.041 0.000 1.125 197 Y CB -0.105 38.342 38.460 -0.022 0.000 0.975 197 Y HN 0.602 nan 8.280 nan 0.000 0.492 198 G N -2.447 106.527 108.800 0.291 0.000 2.772 198 G HA2 0.490 4.450 3.960 0.000 0.000 0.284 198 G HA3 0.490 4.450 3.960 0.000 0.000 0.284 198 G C -1.932 173.188 174.900 0.366 0.000 1.217 198 G CA -0.134 45.171 45.100 0.342 0.000 0.831 198 G HN 0.255 nan 8.290 nan 0.000 0.523 199 Y N -1.721 118.737 120.300 0.262 0.000 2.774 199 Y HA 0.701 5.251 4.550 0.000 0.000 0.346 199 Y C -1.540 174.576 175.900 0.360 0.000 1.222 199 Y CA -1.756 56.427 58.100 0.138 0.000 1.088 199 Y CB 0.717 39.200 38.460 0.037 0.000 1.354 199 Y HN 1.464 nan 8.280 nan 0.000 0.455 200 F N -0.972 119.090 119.950 0.187 0.000 3.169 200 F HA 0.890 5.417 4.527 0.000 0.000 0.325 200 F C -1.182 174.852 175.800 0.390 0.000 1.175 200 F CA -0.714 57.320 58.000 0.057 0.000 0.887 200 F CB 1.204 40.252 39.000 0.080 0.000 1.457 200 F HN 1.060 nan 8.300 nan 0.000 0.496 201 H N -1.788 117.641 119.070 0.597 0.000 2.902 201 H HA 0.737 5.293 4.556 0.000 0.000 0.297 201 H C -2.037 173.564 175.328 0.455 0.000 1.406 201 H CA -0.449 55.913 56.048 0.523 0.000 1.134 201 H CB 1.580 31.524 29.762 0.303 0.000 1.833 201 H HN 0.834 nan 8.280 nan 0.000 0.527 202 D N -0.802 119.911 120.400 0.521 0.000 3.076 202 D HA 0.477 5.117 4.640 0.000 0.000 0.301 202 D C 1.041 177.510 176.300 0.281 0.000 1.260 202 D CA -0.317 53.880 54.000 0.328 0.000 1.027 202 D CB 0.221 41.226 40.800 0.341 0.000 1.370 202 D HN 0.718 nan 8.370 nan 0.000 0.602 203 A N -1.079 121.857 122.820 0.194 0.000 1.969 203 A HA 0.052 4.372 4.320 0.000 0.000 0.218 203 A C 1.821 179.488 177.584 0.137 0.000 1.169 203 A CA 2.750 54.878 52.037 0.151 0.000 0.635 203 A CB -1.132 17.938 19.000 0.116 0.000 0.810 203 A HN 0.680 nan 8.150 nan 0.000 0.445 204 T N -2.874 111.757 114.554 0.129 0.000 3.056 204 T HA 0.248 4.598 4.350 0.000 0.000 0.243 204 T C 0.887 175.586 174.700 -0.002 0.000 0.995 204 T CA 0.162 62.322 62.100 0.099 0.000 1.091 204 T CB 0.017 68.966 68.868 0.134 0.000 0.990 204 T HN 0.583 nan 8.240 nan 0.000 0.464 205 R N 0.546 120.973 120.500 -0.121 0.000 2.912 205 R HA 0.793 5.133 4.340 0.000 0.000 0.262 205 R C -1.716 174.380 176.300 -0.340 0.000 1.057 205 R CA -0.809 55.064 56.100 -0.379 0.000 0.981 205 R CB 1.382 31.164 30.300 -0.863 0.000 1.201 205 R HN 0.073 nan 8.270 nan 0.000 0.484 206 V N 1.176 120.830 119.914 -0.434 0.000 2.581 206 V HA 0.460 4.580 4.120 0.000 0.000 0.303 206 V C -1.189 174.572 176.094 -0.555 0.000 1.041 206 V CA -0.728 61.415 62.300 -0.262 0.000 0.907 206 V CB 1.227 32.942 31.823 -0.179 0.000 0.994 206 V HN 0.592 nan 8.190 nan 0.000 0.442 207 Y N 3.455 123.541 120.300 -0.357 0.000 2.409 207 Y HA 0.690 5.240 4.550 0.000 0.000 0.343 207 Y C -0.208 175.421 175.900 -0.452 0.000 0.973 207 Y CA -0.976 56.785 58.100 -0.564 0.000 1.064 207 Y CB 1.617 39.359 38.460 -1.197 0.000 1.207 207 Y HN 0.357 nan 8.280 nan 0.000 0.452 208 L N 4.793 125.923 121.223 -0.155 0.000 2.325 208 L HA 0.514 4.854 4.340 0.000 0.000 0.281 208 L C -0.691 176.131 176.870 -0.079 0.000 1.004 208 L CA -0.683 54.109 54.840 -0.079 0.000 0.823 208 L CB 1.465 43.481 42.059 -0.072 0.000 1.236 208 L HN 0.603 nan 8.230 nan 0.000 0.415 209 I N 5.037 125.583 120.570 -0.040 0.000 2.294 209 I HA 0.188 4.358 4.170 0.000 0.000 0.295 209 I C 0.099 176.220 176.117 0.006 0.000 1.098 209 I CA 0.160 61.445 61.300 -0.024 0.000 1.277 209 I CB 0.208 38.203 38.000 -0.007 0.000 1.434 209 I HN 0.408 nan 8.210 nan 0.000 0.498 210 L N 5.100 126.317 121.223 -0.010 0.000 2.397 210 L HA 0.500 4.840 4.340 0.000 0.000 0.266 210 L C 0.457 177.288 176.870 -0.067 0.000 1.040 210 L CA -0.831 53.946 54.840 -0.105 0.000 0.800 210 L CB 0.865 42.904 42.059 -0.033 0.000 1.324 210 L HN 0.492 nan 8.230 nan 0.000 0.469 211 E N 0.059 120.161 120.200 -0.162 0.000 2.266 211 E HA 0.102 4.452 4.350 0.000 0.000 0.277 211 E C -1.567 175.150 176.600 0.197 0.000 1.018 211 E CA -0.637 55.802 56.400 0.066 0.000 0.840 211 E CB 1.055 30.729 29.700 -0.044 0.000 1.082 211 E HN 0.380 nan 8.360 nan 0.000 0.395 212 Y N 2.924 123.308 120.300 0.140 0.000 2.359 212 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 212 Y C -0.773 175.156 175.900 0.049 0.000 1.058 212 Y CA -1.029 57.120 58.100 0.081 0.000 1.244 212 Y CB 0.952 39.455 38.460 0.072 0.000 1.187 212 Y HN 0.483 nan 8.280 nan 0.000 0.510 213 A N 9.387 132.000 122.820 -0.345 0.000 2.412 213 A HA 0.445 4.765 4.320 0.000 0.000 0.334 213 A C -2.025 175.134 177.584 -0.707 0.000 1.419 213 A CA -1.596 50.199 52.037 -0.402 0.000 0.930 213 A CB 0.259 19.167 19.000 -0.154 0.000 1.149 213 A HN 0.706 nan 8.150 nan 0.000 0.515 214 P HA -0.183 nan 4.420 nan 0.000 0.215 214 P C 0.972 178.128 177.300 -0.239 0.000 1.157 214 P CA 1.157 63.866 63.100 -0.652 0.000 0.874 214 P CB 0.120 31.596 31.700 -0.372 0.000 0.790 215 L N -2.286 118.832 121.223 -0.174 0.000 2.645 215 L HA 0.207 4.547 4.340 0.000 0.000 0.235 215 L C 1.453 178.298 176.870 -0.042 0.000 1.150 215 L CA 0.158 54.951 54.840 -0.078 0.000 0.911 215 L CB -1.412 40.608 42.059 -0.064 0.000 1.077 215 L HN 0.141 nan 8.230 nan 0.000 0.438 216 G N 1.007 109.777 108.800 -0.050 0.000 2.539 216 G HA2 -0.314 3.646 3.960 0.000 0.000 0.256 216 G HA3 -0.314 3.646 3.960 0.000 0.000 0.256 216 G C 0.119 175.020 174.900 0.002 0.000 1.233 216 G CA 0.035 45.135 45.100 -0.001 0.000 0.936 216 G HN 0.373 nan 8.290 nan 0.000 0.571 217 T N -2.869 111.713 114.554 0.047 0.000 2.948 217 T HA 0.641 4.991 4.350 0.000 0.000 0.285 217 T C 1.334 176.094 174.700 0.100 0.000 1.019 217 T CA 0.315 62.453 62.100 0.063 0.000 1.013 217 T CB 1.769 70.701 68.868 0.107 0.000 1.117 217 T HN 1.227 nan 8.240 nan 0.000 0.533 218 V N 0.631 120.604 119.914 0.099 0.000 2.871 218 V HA -0.022 4.098 4.120 0.000 0.000 0.256 218 V C 1.971 178.229 176.094 0.273 0.000 1.082 218 V CA 1.108 63.507 62.300 0.165 0.000 1.105 218 V CB -1.505 30.376 31.823 0.098 0.000 0.713 218 V HN 0.898 nan 8.190 nan 0.000 0.473 219 Y N 2.265 122.638 120.300 0.122 0.000 2.114 219 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 219 Y C 2.721 178.686 175.900 0.108 0.000 1.143 219 Y CA 2.736 60.901 58.100 0.107 0.000 1.135 219 Y CB -0.372 38.123 38.460 0.059 0.000 0.980 219 Y HN 0.159 nan 8.280 nan 0.000 0.499 220 R N 0.480 121.125 120.500 0.241 0.000 2.092 220 R HA -0.127 4.213 4.340 0.000 0.000 0.231 220 R C 2.028 178.388 176.300 0.099 0.000 1.119 220 R CA 1.792 57.979 56.100 0.145 0.000 0.970 220 R CB -1.415 28.982 30.300 0.161 0.000 0.864 220 R HN 0.525 nan 8.270 nan 0.000 0.440 221 E N -0.111 120.189 120.200 0.168 0.000 2.152 221 E HA -0.033 4.317 4.350 0.000 0.000 0.192 221 E C 1.799 178.622 176.600 0.371 0.000 0.983 221 E CA 0.824 57.368 56.400 0.239 0.000 0.818 221 E CB -0.138 29.713 29.700 0.252 0.000 0.758 221 E HN 0.399 nan 8.360 nan 0.000 0.467 222 L N 0.435 121.804 121.223 0.244 0.000 2.240 222 L HA -0.024 4.316 4.340 0.000 0.000 0.211 222 L C 1.914 178.711 176.870 -0.122 0.000 1.106 222 L CA 1.549 56.335 54.840 -0.090 0.000 0.793 222 L CB -0.237 41.691 42.059 -0.219 0.000 0.927 222 L HN 0.147 nan 8.230 nan 0.000 0.446 223 Q N -1.003 118.721 119.800 -0.126 0.000 2.123 223 Q HA -0.214 4.126 4.340 0.000 0.000 0.199 223 Q C 2.129 178.111 176.000 -0.031 0.000 0.966 223 Q CA 1.356 57.086 55.803 -0.121 0.000 0.845 223 Q CB -0.002 28.659 28.738 -0.129 0.000 0.907 223 Q HN 0.417 nan 8.270 nan 0.000 0.439 224 K N 0.665 121.078 120.400 0.021 0.000 2.025 224 K HA -0.086 4.234 4.320 0.000 0.000 0.207 224 K C 1.664 178.293 176.600 0.049 0.000 1.049 224 K CA 0.982 57.294 56.287 0.041 0.000 0.933 224 K CB 0.136 32.673 32.500 0.062 0.000 0.714 224 K HN 0.155 nan 8.250 nan 0.000 0.438 225 L N -0.019 121.265 121.223 0.102 0.000 2.585 225 L HA 0.124 4.464 4.340 0.000 0.000 0.226 225 L C 0.962 177.856 176.870 0.040 0.000 1.113 225 L CA 0.092 54.998 54.840 0.111 0.000 0.876 225 L CB 0.175 42.393 42.059 0.265 0.000 1.072 225 L HN 0.184 nan 8.230 nan 0.000 0.468 226 S N -0.628 115.057 115.700 -0.024 0.000 1.637 226 S HA -0.289 4.181 4.470 0.000 0.000 0.232 226 S C 0.507 175.027 174.600 -0.134 0.000 0.808 226 S CA 1.831 59.984 58.200 -0.078 0.000 1.437 226 S CB -0.742 62.424 63.200 -0.058 0.000 1.838 226 S HN 0.515 nan 8.310 nan 0.000 0.525 227 K N 0.259 120.610 120.400 -0.082 0.000 2.435 227 K HA 0.716 5.036 4.320 0.000 0.000 0.251 227 K C -1.150 175.520 176.600 0.117 0.000 0.954 227 K CA -0.451 55.788 56.287 -0.080 0.000 0.820 227 K CB 1.845 34.316 32.500 -0.048 0.000 1.292 227 K HN 0.218 nan 8.250 nan 0.000 0.436 228 F N 1.275 121.241 119.950 0.026 0.000 2.458 228 F HA 0.178 4.705 4.527 0.000 0.000 0.330 228 F C 0.719 176.519 175.800 -0.001 0.000 1.082 228 F CA -1.161 56.818 58.000 -0.036 0.000 0.995 228 F CB 1.702 40.643 39.000 -0.098 0.000 1.170 228 F HN 0.658 nan 8.300 nan 0.000 0.478 229 D N 0.153 120.642 120.400 0.148 0.000 2.398 229 D HA 0.057 4.697 4.640 0.000 0.000 0.247 229 D C 0.548 176.917 176.300 0.116 0.000 1.227 229 D CA -0.400 53.659 54.000 0.098 0.000 0.980 229 D CB 0.559 41.369 40.800 0.018 0.000 1.106 229 D HN 0.543 nan 8.370 nan 0.000 0.493 230 E N -1.087 119.199 120.200 0.144 0.000 2.153 230 E HA -0.228 4.122 4.350 0.000 0.000 0.194 230 E C 1.644 178.193 176.600 -0.085 0.000 0.988 230 E CA 0.680 57.191 56.400 0.187 0.000 0.811 230 E CB -0.037 29.818 29.700 0.258 0.000 0.746 230 E HN 0.484 nan 8.360 nan 0.000 0.466 231 Q N 1.309 121.041 119.800 -0.114 0.000 2.079 231 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 231 Q C 2.148 178.009 176.000 -0.231 0.000 0.974 231 Q CA 1.291 56.981 55.803 -0.189 0.000 0.840 231 Q CB -0.051 28.597 28.738 -0.150 0.000 0.898 231 Q HN 0.155 nan 8.270 nan 0.000 0.430 232 R N -0.655 119.690 120.500 -0.259 0.000 2.090 232 R HA -0.059 4.281 4.340 0.000 0.000 0.228 232 R C 2.078 178.088 176.300 -0.484 0.000 1.110 232 R CA 1.743 57.548 56.100 -0.492 0.000 0.973 232 R CB -0.051 29.880 30.300 -0.615 0.000 0.869 232 R HN 0.171 nan 8.270 nan 0.000 0.440 233 T N 0.481 114.953 114.554 -0.138 0.000 2.770 233 T HA -0.022 4.328 4.350 0.000 0.000 0.263 233 T C 1.843 176.635 174.700 0.154 0.000 1.039 233 T CA 1.170 63.356 62.100 0.144 0.000 1.142 233 T CB -0.277 68.860 68.868 0.448 0.000 0.868 233 T HN 0.423 nan 8.240 nan 0.000 0.435 234 A N 1.489 124.264 122.820 -0.076 0.000 1.908 234 A HA -0.153 4.167 4.320 0.000 0.000 0.218 234 A C 2.538 180.078 177.584 -0.073 0.000 1.181 234 A CA 2.161 54.062 52.037 -0.226 0.000 0.627 234 A CB -1.276 17.382 19.000 -0.570 0.000 0.818 234 A HN 0.477 nan 8.150 nan 0.000 0.445 235 T N -1.378 113.117 114.554 -0.097 0.000 2.777 235 T HA -0.088 4.262 4.350 0.000 0.000 0.266 235 T C 1.744 176.516 174.700 0.121 0.000 1.040 235 T CA 1.299 63.380 62.100 -0.033 0.000 1.141 235 T CB -0.372 68.435 68.868 -0.102 0.000 0.868 235 T HN 0.473 nan 8.240 nan 0.000 0.444 236 Y N 0.866 121.135 120.300 -0.051 0.000 2.421 236 Y HA 0.056 4.606 4.550 0.000 0.000 0.292 236 Y C 2.214 178.182 175.900 0.113 0.000 1.136 236 Y CA -0.575 57.511 58.100 -0.023 0.000 1.255 236 Y CB -0.485 37.870 38.460 -0.174 0.000 0.991 236 Y HN 0.205 nan 8.280 nan 0.000 0.552 237 I N -1.256 119.498 120.570 0.306 0.000 2.480 237 I HA -0.157 4.013 4.170 0.000 0.000 0.251 237 I C 2.050 178.258 176.117 0.153 0.000 1.124 237 I CA 1.013 62.465 61.300 0.253 0.000 1.444 237 I CB -1.333 36.830 38.000 0.272 0.000 1.098 237 I HN 0.093 nan 8.210 nan 0.000 0.428 238 T N 0.838 115.462 114.554 0.116 0.000 2.701 238 T HA -0.142 4.208 4.350 0.000 0.000 0.263 238 T C 1.734 176.480 174.700 0.076 0.000 1.040 238 T CA 1.258 63.407 62.100 0.082 0.000 1.147 238 T CB -0.174 68.726 68.868 0.053 0.000 0.865 238 T HN 0.368 nan 8.240 nan 0.000 0.426 239 E N 0.587 120.834 120.200 0.079 0.000 2.160 239 E HA -0.118 4.232 4.350 0.000 0.000 0.195 239 E C 2.025 178.634 176.600 0.015 0.000 0.991 239 E CA 0.739 57.172 56.400 0.055 0.000 0.810 239 E CB -0.182 29.549 29.700 0.052 0.000 0.742 239 E HN 0.185 nan 8.360 nan 0.000 0.466 240 L N 0.471 121.713 121.223 0.031 0.000 2.131 240 L HA 0.029 4.369 4.340 0.000 0.000 0.206 240 L C 2.160 179.020 176.870 -0.017 0.000 1.087 240 L CA 1.567 56.404 54.840 -0.006 0.000 0.767 240 L CB -0.554 41.529 42.059 0.040 0.000 0.917 240 L HN 0.021 nan 8.230 nan 0.000 0.441 241 A N -0.821 122.016 122.820 0.029 0.000 1.969 241 A HA -0.194 4.126 4.320 0.000 0.000 0.218 241 A C 2.051 179.651 177.584 0.027 0.000 1.169 241 A CA 1.830 53.887 52.037 0.034 0.000 0.635 241 A CB -0.800 18.244 19.000 0.072 0.000 0.810 241 A HN 0.643 nan 8.150 nan 0.000 0.445 242 N N 0.090 118.811 118.700 0.035 0.000 2.109 242 N HA -0.040 4.700 4.740 0.000 0.000 0.188 242 N C 2.065 177.556 175.510 -0.033 0.000 1.034 242 N CA 1.006 54.101 53.050 0.075 0.000 0.846 242 N CB -0.255 38.316 38.487 0.140 0.000 1.010 242 N HN 0.452 nan 8.380 nan 0.000 0.425 243 A N 1.548 124.215 122.820 -0.254 0.000 1.908 243 A HA -0.105 4.215 4.320 0.000 0.000 0.218 243 A C 2.164 179.654 177.584 -0.158 0.000 1.181 243 A CA 1.088 52.834 52.037 -0.486 0.000 0.627 243 A CB -0.817 17.965 19.000 -0.363 0.000 0.818 243 A HN 0.190 nan 8.150 nan 0.000 0.445 244 L N -0.527 120.611 121.223 -0.141 0.000 2.083 244 L HA -0.171 4.169 4.340 0.000 0.000 0.209 244 L C 2.970 179.669 176.870 -0.284 0.000 1.083 244 L CA 1.543 56.234 54.840 -0.248 0.000 0.752 244 L CB -0.469 41.426 42.059 -0.274 0.000 0.899 244 L HN 0.578 nan 8.230 nan 0.000 0.433 245 S N -0.486 115.172 115.700 -0.071 0.000 2.356 245 S HA -0.297 4.173 4.470 0.000 0.000 0.223 245 S C 2.101 176.774 174.600 0.123 0.000 1.032 245 S CA 1.394 59.624 58.200 0.050 0.000 1.005 245 S CB -0.475 62.791 63.200 0.111 0.000 0.867 245 S HN 0.494 nan 8.310 nan 0.000 0.449 246 Y N 1.183 121.512 120.300 0.049 0.000 2.207 246 Y HA -0.196 4.354 4.550 0.000 0.000 0.287 246 Y C 2.541 178.508 175.900 0.113 0.000 1.156 246 Y CA 1.791 59.968 58.100 0.127 0.000 1.182 246 Y CB -0.779 37.829 38.460 0.246 0.000 0.979 246 Y HN 0.432 nan 8.280 nan 0.000 0.521 247 C N -0.408 119.017 119.300 0.209 0.000 2.476 247 C HA -0.130 4.330 4.460 0.000 0.000 0.278 247 C C 2.466 177.552 174.990 0.160 0.000 1.274 247 C CA 1.397 60.528 59.018 0.189 0.000 1.713 247 C CB -1.422 26.465 27.740 0.245 0.000 2.039 247 C HN 0.643 nan 8.230 nan 0.000 0.484 248 H N 0.743 119.859 119.070 0.077 0.000 2.457 248 H HA -0.123 4.433 4.556 0.000 0.000 0.294 248 H C 2.434 177.756 175.328 -0.011 0.000 1.064 248 H CA 1.330 57.401 56.048 0.038 0.000 1.330 248 H CB 0.000 29.795 29.762 0.055 0.000 1.395 248 H HN 0.586 nan 8.280 nan 0.000 0.541 249 S N 0.687 116.440 115.700 0.087 0.000 2.447 249 S HA -0.120 4.350 4.470 0.000 0.000 0.233 249 S C 1.971 176.537 174.600 -0.057 0.000 1.006 249 S CA 1.234 59.435 58.200 0.002 0.000 0.957 249 S CB -0.126 63.050 63.200 -0.040 0.000 0.773 249 S HN 0.492 nan 8.310 nan 0.000 0.507 250 K N 0.853 121.205 120.400 -0.080 0.000 2.372 250 K HA 0.404 4.724 4.320 0.000 0.000 0.200 250 K C 0.725 177.235 176.600 -0.151 0.000 1.022 250 K CA -0.083 56.148 56.287 -0.094 0.000 1.125 250 K CB -0.565 31.890 32.500 -0.075 0.000 0.855 250 K HN 0.382 nan 8.250 nan 0.000 0.524 251 R N -0.815 119.633 120.500 -0.088 0.000 3.418 251 R HA -0.101 4.239 4.340 0.000 0.000 0.274 251 R C -0.919 175.314 176.300 -0.112 0.000 1.108 251 R CA 0.771 56.793 56.100 -0.129 0.000 0.741 251 R CB -2.885 27.275 30.300 -0.233 0.000 1.223 251 R HN 0.291 nan 8.270 nan 0.000 0.434 252 V N 2.277 122.237 119.914 0.076 0.000 2.409 252 V HA 0.483 4.603 4.120 0.000 0.000 0.291 252 V C 0.777 177.054 176.094 0.306 0.000 1.020 252 V CA -0.603 61.818 62.300 0.202 0.000 0.848 252 V CB 2.131 34.134 31.823 0.299 0.000 0.990 252 V HN 0.140 nan 8.190 nan 0.000 0.430 253 I N 4.000 124.721 120.570 0.251 0.000 2.359 253 I HA 0.366 4.536 4.170 0.000 0.000 0.294 253 I C 1.294 177.554 176.117 0.240 0.000 0.987 253 I CA -0.602 60.863 61.300 0.274 0.000 1.225 253 I CB 1.243 39.369 38.000 0.210 0.000 1.366 253 I HN 0.702 nan 8.210 nan 0.000 0.466 254 H N 7.203 126.345 119.070 0.120 0.000 2.343 254 H HA 0.015 4.571 4.556 0.000 0.000 0.303 254 H C 0.895 176.232 175.328 0.015 0.000 1.068 254 H CA 1.558 57.581 56.048 -0.042 0.000 1.359 254 H CB 0.470 30.109 29.762 -0.205 0.000 1.402 254 H HN 0.605 nan 8.280 nan 0.000 0.515 255 R N -0.325 120.297 120.500 0.204 0.000 4.016 255 R HA -0.204 4.136 4.340 0.000 0.000 0.385 255 R C -0.498 175.814 176.300 0.020 0.000 1.158 255 R CA 1.199 57.356 56.100 0.095 0.000 1.117 255 R CB -1.744 28.624 30.300 0.113 0.000 1.635 255 R HN 0.321 nan 8.270 nan 0.000 0.560 256 D N 0.264 120.788 120.400 0.207 0.000 3.078 256 D HA 0.279 4.919 4.640 0.000 0.000 0.363 256 D C -0.552 175.754 176.300 0.009 0.000 1.391 256 D CA -0.298 53.733 54.000 0.052 0.000 0.754 256 D CB 0.335 41.144 40.800 0.016 0.000 1.238 256 D HN 0.189 nan 8.370 nan 0.000 0.500 257 I N 2.348 122.832 120.570 -0.143 0.000 2.379 257 I HA 0.245 4.415 4.170 0.000 0.000 0.290 257 I C 0.230 176.116 176.117 -0.384 0.000 1.063 257 I CA 0.132 61.220 61.300 -0.353 0.000 1.351 257 I CB 0.365 38.183 38.000 -0.303 0.000 1.410 257 I HN 0.051 nan 8.210 nan 0.000 0.505 258 K N 4.997 125.136 120.400 -0.434 0.000 2.625 258 K HA 0.411 4.731 4.320 0.000 0.000 0.284 258 K C -2.896 173.517 176.600 -0.311 0.000 0.984 258 K CA -1.533 54.346 56.287 -0.679 0.000 0.865 258 K CB 1.226 33.031 32.500 -1.157 0.000 1.468 258 K HN -0.094 nan 8.250 nan 0.000 0.407 259 P HA -0.288 nan 4.420 nan 0.000 0.220 259 P C 0.347 177.714 177.300 0.111 0.000 1.155 259 P CA 1.871 65.048 63.100 0.129 0.000 0.880 259 P CB 0.148 32.029 31.700 0.302 0.000 0.790 260 E N -1.214 118.991 120.200 0.008 0.000 2.077 260 E HA -0.120 4.230 4.350 0.000 0.000 0.193 260 E C 1.356 177.923 176.600 -0.054 0.000 0.989 260 E CA 1.042 57.396 56.400 -0.077 0.000 0.800 260 E CB -0.807 28.776 29.700 -0.195 0.000 0.746 260 E HN 0.323 nan 8.360 nan 0.000 0.452 261 N N 0.170 118.824 118.700 -0.077 0.000 2.322 261 N HA 0.063 4.803 4.740 0.000 0.000 0.194 261 N C -0.487 174.981 175.510 -0.070 0.000 1.126 261 N CA 0.250 53.269 53.050 -0.052 0.000 0.845 261 N CB 0.481 38.946 38.487 -0.037 0.000 0.976 261 N HN 0.150 nan 8.380 nan 0.000 0.475 262 L N 1.732 122.915 121.223 -0.066 0.000 2.276 262 L HA 0.438 4.778 4.340 0.000 0.000 0.286 262 L C -0.204 176.628 176.870 -0.064 0.000 1.024 262 L CA -0.392 54.400 54.840 -0.080 0.000 0.826 262 L CB 1.204 43.221 42.059 -0.072 0.000 1.211 262 L HN -0.208 nan 8.230 nan 0.000 0.422 263 L N 4.105 125.286 121.223 -0.069 0.000 2.334 263 L HA 0.607 4.947 4.340 0.000 0.000 0.270 263 L C -0.448 176.357 176.870 -0.108 0.000 1.018 263 L CA -0.812 53.988 54.840 -0.067 0.000 0.811 263 L CB 1.880 43.914 42.059 -0.041 0.000 1.271 263 L HN 0.432 nan 8.230 nan 0.000 0.443 264 L N 0.662 121.823 121.223 -0.103 0.000 2.322 264 L HA 0.587 4.927 4.340 0.000 0.000 0.281 264 L C 0.585 177.390 176.870 -0.108 0.000 1.014 264 L CA -0.441 54.332 54.840 -0.111 0.000 0.815 264 L CB 1.730 43.737 42.059 -0.088 0.000 1.247 264 L HN 0.692 nan 8.230 nan 0.000 0.421 265 G N 0.235 108.980 108.800 -0.091 0.000 2.535 265 G HA2 0.241 4.201 3.960 0.000 0.000 0.282 265 G HA3 0.241 4.201 3.960 0.000 0.000 0.282 265 G C 1.015 175.859 174.900 -0.093 0.000 1.350 265 G CA 0.249 45.292 45.100 -0.094 0.000 1.039 265 G HN 0.720 nan 8.290 nan 0.000 0.509 266 S N -0.675 114.973 115.700 -0.086 0.000 2.365 266 S HA -0.109 4.361 4.470 0.000 0.000 0.225 266 S C 2.055 176.628 174.600 -0.046 0.000 1.039 266 S CA 1.685 59.843 58.200 -0.069 0.000 1.033 266 S CB -0.460 62.711 63.200 -0.048 0.000 0.887 266 S HN 1.190 nan 8.310 nan 0.000 0.447 267 A N 0.471 123.270 122.820 -0.035 0.000 2.411 267 A HA 0.609 4.929 4.320 0.000 0.000 0.251 267 A C 1.571 179.140 177.584 -0.025 0.000 1.317 267 A CA 0.335 52.356 52.037 -0.027 0.000 0.904 267 A CB -1.414 17.575 19.000 -0.019 0.000 0.993 267 A HN 1.602 nan 8.150 nan 0.000 0.504 268 G N 0.290 109.072 108.800 -0.031 0.000 2.155 268 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 268 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 268 G C 0.127 175.031 174.900 0.008 0.000 0.983 268 G CA 0.419 45.510 45.100 -0.016 0.000 0.676 268 G HN 0.962 nan 8.290 nan 0.000 0.528 269 E N 0.345 120.539 120.200 -0.010 0.000 2.390 269 E HA 0.458 4.808 4.350 0.000 0.000 0.261 269 E C 0.326 176.893 176.600 -0.055 0.000 1.076 269 E CA -0.736 55.662 56.400 -0.003 0.000 0.905 269 E CB 1.466 31.166 29.700 -0.001 0.000 0.984 269 E HN 0.369 nan 8.360 nan 0.000 0.427 270 L N 1.450 122.624 121.223 -0.082 0.000 2.418 270 L HA 0.300 4.640 4.340 0.000 0.000 0.265 270 L C -0.243 176.571 176.870 -0.094 0.000 1.143 270 L CA 0.197 54.933 54.840 -0.173 0.000 0.809 270 L CB 0.514 42.436 42.059 -0.229 0.000 1.124 270 L HN 0.597 nan 8.230 nan 0.000 0.456 271 K N 4.871 125.213 120.400 -0.097 0.000 2.619 271 K HA 0.422 4.742 4.320 0.000 0.000 0.251 271 K C -1.402 175.179 176.600 -0.031 0.000 0.987 271 K CA -0.369 55.893 56.287 -0.042 0.000 0.844 271 K CB 1.336 33.823 32.500 -0.021 0.000 1.237 271 K HN 0.446 nan 8.250 nan 0.000 0.447 272 I N 2.784 123.346 120.570 -0.014 0.000 2.496 272 I HA 0.323 4.493 4.170 0.000 0.000 0.285 272 I C 0.494 176.708 176.117 0.163 0.000 1.080 272 I CA 0.052 61.332 61.300 -0.035 0.000 1.404 272 I CB 0.996 38.923 38.000 -0.121 0.000 1.403 272 I HN 0.667 nan 8.210 nan 0.000 0.539 273 A N 4.063 126.961 122.820 0.130 0.000 2.539 273 A HA 0.567 4.887 4.320 0.000 0.000 0.272 273 A C -0.364 177.380 177.584 0.267 0.000 1.286 273 A CA -0.462 51.747 52.037 0.286 0.000 0.792 273 A CB 0.746 19.837 19.000 0.151 0.000 1.355 273 A HN 0.723 nan 8.150 nan 0.000 0.472 274 D N -1.829 118.732 120.400 0.268 0.000 3.038 274 D HA -0.158 4.482 4.640 0.000 0.000 0.229 274 D C -0.814 175.530 176.300 0.073 0.000 1.182 274 D CA 0.578 54.684 54.000 0.178 0.000 0.852 274 D CB -1.357 39.514 40.800 0.119 0.000 0.932 274 D HN 0.394 nan 8.370 nan 0.000 0.406 275 F N 0.528 120.432 119.950 -0.076 0.000 2.757 275 F HA 0.366 4.893 4.527 0.000 0.000 0.292 275 F C 2.222 177.922 175.800 -0.165 0.000 1.204 275 F CA 0.226 58.091 58.000 -0.225 0.000 1.417 275 F CB 0.119 39.035 39.000 -0.140 0.000 1.001 275 F HN 0.357 nan 8.300 nan 0.000 0.508 276 G N -0.531 108.281 108.800 0.019 0.000 2.442 276 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 276 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 276 G C 1.081 175.874 174.900 -0.179 0.000 1.141 276 G CA 0.510 45.566 45.100 -0.073 0.000 0.763 276 G HN 0.502 nan 8.290 nan 0.000 0.554 277 W N 0.647 121.860 121.300 -0.147 0.000 3.220 277 W HA 0.537 5.197 4.660 0.000 0.000 0.328 277 W C 1.373 177.834 176.519 -0.096 0.000 1.205 277 W CA -0.753 56.526 57.345 -0.109 0.000 1.773 277 W CB 0.070 29.483 29.460 -0.078 0.000 1.086 277 W HN -0.002 nan 8.180 nan 0.000 0.622 278 S N 1.002 116.722 115.700 0.033 0.000 2.563 278 S HA 0.268 4.738 4.470 0.000 0.000 0.284 278 S C -0.370 174.307 174.600 0.128 0.000 1.331 278 S CA 0.132 58.378 58.200 0.077 0.000 1.047 278 S CB 0.539 63.873 63.200 0.223 0.000 0.859 278 S HN -0.072 nan 8.310 nan 0.000 0.514 279 V N 4.247 124.265 119.914 0.174 0.000 2.932 279 V HA 0.337 4.457 4.120 0.000 0.000 0.307 279 V C -1.417 174.801 176.094 0.207 0.000 1.147 279 V CA -0.783 61.617 62.300 0.165 0.000 0.951 279 V CB 2.147 34.058 31.823 0.147 0.000 1.031 279 V HN 1.013 nan 8.190 nan 0.000 0.426 280 H N 4.581 123.691 119.070 0.066 0.000 3.014 280 H HA 0.810 5.366 4.556 0.000 0.000 0.266 280 H C 0.206 175.555 175.328 0.035 0.000 1.455 280 H CA 1.127 57.209 56.048 0.057 0.000 1.402 280 H CB 0.443 30.232 29.762 0.046 0.000 1.626 280 H HN 1.075 nan 8.280 nan 0.000 0.520 281 A N 3.920 126.736 122.820 -0.006 0.000 2.645 281 A HA 0.442 4.762 4.320 0.000 0.000 0.291 281 A C -2.964 174.586 177.584 -0.058 0.000 1.030 281 A CA -0.995 51.027 52.037 -0.025 0.000 0.566 281 A CB 0.412 19.415 19.000 0.005 0.000 1.527 281 A HN 0.373 nan 8.150 nan 0.000 0.684 282 P HA 0.646 nan 4.420 nan 0.000 0.308 282 P C -1.311 175.874 177.300 -0.191 0.000 1.497 282 P CA -0.150 62.875 63.100 -0.124 0.000 1.101 282 P CB 1.862 33.510 31.700 -0.086 0.000 1.095 283 S N 2.083 117.538 115.700 -0.409 0.000 2.671 283 S HA 0.851 5.321 4.470 0.000 0.000 0.277 283 S C -0.532 173.715 174.600 -0.589 0.000 1.165 283 S CA -0.401 57.540 58.200 -0.432 0.000 0.822 283 S CB 1.001 64.058 63.200 -0.238 0.000 1.150 283 S HN 0.249 nan 8.310 nan 0.000 0.479 284 S N 0.554 116.143 115.700 -0.185 0.000 2.786 284 S HA 0.939 5.409 4.470 0.000 0.000 0.307 284 S C 0.618 175.356 174.600 0.230 0.000 1.121 284 S CA -0.381 57.831 58.200 0.020 0.000 0.975 284 S CB 0.443 63.661 63.200 0.029 0.000 1.220 284 S HN 1.352 nan 8.310 nan 0.000 0.550 285 R N 0.114 120.766 120.500 0.255 0.000 2.668 285 R HA 0.719 5.059 4.340 0.000 0.000 0.268 285 R C 0.202 176.621 176.300 0.199 0.000 1.232 285 R CA -0.323 55.938 56.100 0.267 0.000 1.166 285 R CB -0.728 29.693 30.300 0.202 0.000 1.179 285 R HN 0.765 nan 8.270 nan 0.000 0.606 290 C N 1.138 120.584 119.300 0.243 0.000 2.341 290 C HA 1.115 5.575 4.460 0.000 0.000 0.338 290 C C 1.058 176.103 174.990 0.090 0.000 1.257 290 C CA 0.173 59.299 59.018 0.179 0.000 1.883 290 C CB 0.903 28.776 27.740 0.220 0.000 2.334 290 C HN 2.879 nan 8.230 nan 0.000 0.524 291 G N 1.257 110.099 108.800 0.069 0.000 2.351 291 G HA2 0.549 4.509 3.960 0.000 0.000 0.296 291 G HA3 0.549 4.509 3.960 0.000 0.000 0.296 291 G C -0.716 174.211 174.900 0.045 0.000 1.685 291 G CA 0.328 45.421 45.100 -0.013 0.000 0.936 291 G HN 1.481 nan 8.290 nan 0.000 0.714 292 T N 2.431 117.006 114.554 0.035 0.000 2.782 292 T HA 0.379 4.729 4.350 0.000 0.000 0.298 292 T C 2.155 176.855 174.700 -0.001 0.000 0.944 292 T CA -0.332 61.800 62.100 0.053 0.000 1.001 292 T CB -0.211 68.726 68.868 0.116 0.000 0.932 292 T HN 0.499 nan 8.240 nan 0.000 0.524 293 L N 3.517 124.682 121.223 -0.097 0.000 2.089 293 L HA -0.190 4.150 4.340 0.000 0.000 0.213 293 L C 2.467 179.271 176.870 -0.111 0.000 1.079 293 L CA 1.271 56.009 54.840 -0.169 0.000 0.758 293 L CB -0.623 41.242 42.059 -0.322 0.000 0.891 293 L HN 0.597 nan 8.230 nan 0.000 0.433 294 D N 0.167 120.494 120.400 -0.122 0.000 3.000 294 D HA -0.291 4.349 4.640 0.000 0.000 0.196 294 D C 1.677 177.828 176.300 -0.249 0.000 1.110 294 D CA 2.537 56.390 54.000 -0.244 0.000 0.873 294 D CB -0.518 39.978 40.800 -0.507 0.000 0.948 294 D HN 0.528 nan 8.370 nan 0.000 0.496 295 Y N 0.083 120.392 120.300 0.016 0.000 2.461 295 Y HA 0.298 4.848 4.550 0.000 0.000 0.277 295 Y C 1.073 177.028 175.900 0.091 0.000 1.182 295 Y CA -0.287 57.841 58.100 0.047 0.000 1.276 295 Y CB 0.078 38.521 38.460 -0.029 0.000 1.087 295 Y HN -0.092 nan 8.280 nan 0.000 0.519 296 L N 3.858 125.139 121.223 0.097 0.000 2.375 296 L HA 0.322 4.662 4.340 0.000 0.000 0.271 296 L C -2.150 174.512 176.870 -0.346 0.000 1.107 296 L CA -2.021 52.750 54.840 -0.115 0.000 0.806 296 L CB 1.261 43.180 42.059 -0.233 0.000 1.146 296 L HN -0.120 nan 8.230 nan 0.000 0.447 297 P HA 0.252 nan 4.420 nan 0.000 0.279 297 P C -2.481 174.161 177.300 -1.096 0.000 1.252 297 P CA -1.894 60.316 63.100 -1.484 0.000 0.811 297 P CB 0.962 32.053 31.700 -1.014 0.000 1.035 298 P HA -0.230 nan 4.420 nan 0.000 0.215 298 P C 1.703 178.642 177.300 -0.603 0.000 1.157 298 P CA 1.879 64.441 63.100 -0.898 0.000 0.874 298 P CB -0.150 30.889 31.700 -1.102 0.000 0.790 299 E N -0.273 119.603 120.200 -0.539 0.000 2.049 299 E HA -0.222 4.128 4.350 0.000 0.000 0.198 299 E C 2.023 178.469 176.600 -0.256 0.000 1.007 299 E CA 1.481 57.699 56.400 -0.304 0.000 0.809 299 E CB -1.397 28.179 29.700 -0.207 0.000 0.749 299 E HN 0.265 nan 8.360 nan 0.000 0.450 300 M N 0.539 119.922 119.600 -0.362 0.000 2.067 300 M HA -0.102 4.378 4.480 0.000 0.000 0.260 300 M C 2.706 178.856 176.300 -0.249 0.000 1.069 300 M CA 1.480 56.569 55.300 -0.351 0.000 1.117 300 M CB -0.390 31.926 32.600 -0.474 0.000 1.334 300 M HN 0.038 nan 8.290 nan 0.000 0.407 301 I N -0.188 120.184 120.570 -0.330 0.000 2.399 301 I HA -0.296 3.874 4.170 0.000 0.000 0.254 301 I C 1.625 177.649 176.117 -0.154 0.000 1.146 301 I CA 1.456 62.578 61.300 -0.297 0.000 1.412 301 I CB -0.335 37.346 38.000 -0.531 0.000 1.076 301 I HN 0.386 nan 8.210 nan 0.000 0.432 302 E N -0.580 119.527 120.200 -0.155 0.000 2.476 302 E HA 0.138 4.488 4.350 0.000 0.000 0.199 302 E C 1.481 178.092 176.600 0.019 0.000 1.021 302 E CA 0.539 56.931 56.400 -0.014 0.000 0.907 302 E CB 0.752 30.428 29.700 -0.040 0.000 0.974 302 E HN 0.523 nan 8.360 nan 0.000 0.489 303 G N 1.561 110.360 108.800 -0.002 0.000 2.284 303 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 303 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 303 G C 0.470 175.409 174.900 0.065 0.000 1.009 303 G CA -0.111 45.015 45.100 0.043 0.000 0.625 303 G HN 0.136 nan 8.290 nan 0.000 0.501 304 R N -0.034 120.489 120.500 0.038 0.000 3.026 304 R HA 0.453 4.793 4.340 0.000 0.000 0.284 304 R C 1.239 177.608 176.300 0.115 0.000 1.013 304 R CA 1.061 57.191 56.100 0.051 0.000 1.188 304 R CB -0.027 30.283 30.300 0.015 0.000 1.151 304 R HN 0.791 nan 8.270 nan 0.000 0.514 305 M N 2.583 122.214 119.600 0.052 0.000 2.135 305 M HA 0.178 4.659 4.480 0.000 0.000 0.345 305 M C -0.123 176.179 176.300 0.003 0.000 1.340 305 M CA -0.137 55.156 55.300 -0.013 0.000 1.162 305 M CB -0.546 32.033 32.600 -0.035 0.000 1.570 305 M HN 0.714 nan 8.290 nan 0.000 0.454 306 H N 1.365 120.415 119.070 -0.034 0.000 2.559 306 H HA 0.936 5.492 4.556 0.000 0.000 0.343 306 H C -1.154 174.151 175.328 -0.038 0.000 1.209 306 H CA -0.231 55.787 56.048 -0.050 0.000 1.287 306 H CB 1.129 30.853 29.762 -0.063 0.000 1.650 306 H HN 0.743 nan 8.280 nan 0.000 0.567 307 D N -1.249 119.190 120.400 0.066 0.000 2.801 307 D HA 0.094 4.734 4.640 0.000 0.000 0.277 307 D C 0.609 176.906 176.300 -0.006 0.000 1.125 307 D CA -0.794 53.196 54.000 -0.016 0.000 1.102 307 D CB 0.430 41.203 40.800 -0.043 0.000 1.400 307 D HN 0.623 nan 8.370 nan 0.000 0.601 308 E N -0.557 119.563 120.200 -0.134 0.000 2.409 308 E HA -0.091 4.259 4.350 0.000 0.000 0.198 308 E C 1.004 177.464 176.600 -0.234 0.000 1.024 308 E CA 0.384 56.575 56.400 -0.348 0.000 0.861 308 E CB -0.173 29.065 29.700 -0.770 0.000 0.788 308 E HN 0.179 nan 8.360 nan 0.000 0.521 309 K N 1.223 121.576 120.400 -0.078 0.000 2.555 309 K HA -0.042 4.278 4.320 0.000 0.000 0.193 309 K C 2.150 178.801 176.600 0.085 0.000 1.032 309 K CA 0.651 56.951 56.287 0.022 0.000 1.004 309 K CB 0.032 32.547 32.500 0.025 0.000 0.804 309 K HN 0.278 nan 8.250 nan 0.000 0.496 310 V N -1.322 118.633 119.914 0.068 0.000 2.548 310 V HA -0.117 4.003 4.120 0.000 0.000 0.249 310 V C 1.447 177.640 176.094 0.166 0.000 1.055 310 V CA 1.473 63.813 62.300 0.067 0.000 1.065 310 V CB -0.234 31.582 31.823 -0.012 0.000 0.681 310 V HN 0.014 nan 8.190 nan 0.000 0.462 311 D N 0.452 120.973 120.400 0.201 0.000 2.264 311 D HA -0.016 4.624 4.640 0.000 0.000 0.208 311 D C 2.074 178.491 176.300 0.196 0.000 0.966 311 D CA 1.295 55.425 54.000 0.217 0.000 0.864 311 D CB 0.069 41.061 40.800 0.320 0.000 0.933 311 D HN 0.473 nan 8.370 nan 0.000 0.499 312 L N -0.087 121.269 121.223 0.221 0.000 2.131 312 L HA -0.053 4.287 4.340 0.000 0.000 0.206 312 L C 2.447 179.413 176.870 0.159 0.000 1.087 312 L CA 0.547 55.492 54.840 0.174 0.000 0.767 312 L CB -0.106 42.056 42.059 0.172 0.000 0.917 312 L HN 0.204 nan 8.230 nan 0.000 0.441 313 W N 0.623 121.928 121.300 0.008 0.000 2.358 313 W HA -0.194 4.466 4.660 0.000 0.000 0.303 313 W C 2.306 178.808 176.519 -0.029 0.000 1.208 313 W CA 1.787 59.118 57.345 -0.023 0.000 1.274 313 W CB -0.211 29.216 29.460 -0.055 0.000 1.138 313 W HN 0.107 nan 8.180 nan 0.000 0.515 314 S N 1.344 117.183 115.700 0.233 0.000 2.382 314 S HA -0.217 4.253 4.470 0.000 0.000 0.228 314 S C 1.664 176.250 174.600 -0.023 0.000 1.027 314 S CA 1.335 59.610 58.200 0.125 0.000 0.991 314 S CB -0.814 62.465 63.200 0.132 0.000 0.823 314 S HN 0.211 nan 8.310 nan 0.000 0.469 315 L N 1.905 123.119 121.223 -0.015 0.000 2.450 315 L HA 0.068 4.408 4.340 0.000 0.000 0.224 315 L C 1.885 178.695 176.870 -0.100 0.000 1.149 315 L CA 1.197 56.015 54.840 -0.036 0.000 0.816 315 L CB -0.965 41.106 42.059 0.020 0.000 0.932 315 L HN 0.295 nan 8.230 nan 0.000 0.449 316 G N -2.047 106.635 108.800 -0.196 0.000 2.437 316 G HA2 -0.057 3.903 3.960 0.000 0.000 0.212 316 G HA3 -0.057 3.903 3.960 0.000 0.000 0.212 316 G C 1.438 176.102 174.900 -0.393 0.000 1.174 316 G CA 0.592 45.510 45.100 -0.302 0.000 0.811 316 G HN 0.204 nan 8.290 nan 0.000 0.537 317 V N 0.910 120.545 119.914 -0.464 0.000 2.332 317 V HA -0.136 3.984 4.120 0.000 0.000 0.248 317 V C 2.817 178.722 176.094 -0.316 0.000 1.055 317 V CA 1.337 63.356 62.300 -0.468 0.000 1.038 317 V CB -0.421 31.201 31.823 -0.335 0.000 0.651 317 V HN 0.230 nan 8.190 nan 0.000 0.450 318 L N -0.364 120.700 121.223 -0.265 0.000 2.017 318 L HA -0.189 4.151 4.340 0.000 0.000 0.208 318 L C 2.544 178.957 176.870 -0.762 0.000 1.073 318 L CA 2.235 56.761 54.840 -0.523 0.000 0.745 318 L CB -1.127 40.665 42.059 -0.445 0.000 0.894 318 L HN 0.533 nan 8.230 nan 0.000 0.432 319 C N -1.718 117.387 119.300 -0.324 0.000 2.422 319 C HA -0.212 4.248 4.460 0.000 0.000 0.279 319 C C 2.815 177.776 174.990 -0.049 0.000 1.305 319 C CA 0.558 59.537 59.018 -0.066 0.000 1.757 319 C CB -0.890 26.856 27.740 0.011 0.000 1.962 319 C HN 0.638 nan 8.230 nan 0.000 0.499 320 Y N 1.494 121.625 120.300 -0.281 0.000 2.206 320 Y HA -0.028 4.522 4.550 0.000 0.000 0.292 320 Y C 2.430 178.205 175.900 -0.208 0.000 1.123 320 Y CA 2.261 60.205 58.100 -0.261 0.000 1.142 320 Y CB -0.699 37.489 38.460 -0.454 0.000 1.006 320 Y HN 0.443 nan 8.280 nan 0.000 0.518 321 E N -0.576 119.620 120.200 -0.008 0.000 2.153 321 E HA -0.195 4.156 4.350 0.000 0.000 0.194 321 E C 1.785 178.381 176.600 -0.007 0.000 0.988 321 E CA 1.307 57.685 56.400 -0.036 0.000 0.811 321 E CB -0.295 29.349 29.700 -0.093 0.000 0.746 321 E HN 0.450 nan 8.360 nan 0.000 0.466 322 F N 0.490 120.424 119.950 -0.027 0.000 2.234 322 F HA -0.079 4.448 4.527 0.000 0.000 0.299 322 F C 2.012 177.786 175.800 -0.044 0.000 1.087 322 F CA 0.795 58.761 58.000 -0.057 0.000 1.340 322 F CB -0.411 38.718 39.000 0.213 0.000 1.031 322 F HN 0.086 nan 8.300 nan 0.000 0.500 323 L N -1.674 119.644 121.223 0.158 0.000 2.298 323 L HA -0.004 4.336 4.340 0.000 0.000 0.209 323 L C 2.015 178.961 176.870 0.128 0.000 1.084 323 L CA 0.328 55.241 54.840 0.122 0.000 0.816 323 L CB -0.352 41.723 42.059 0.027 0.000 0.967 323 L HN -0.139 nan 8.230 nan 0.000 0.460 324 V N -0.886 118.980 119.914 -0.079 0.000 2.949 324 V HA 0.276 4.396 4.120 0.000 0.000 0.245 324 V C 1.599 177.720 176.094 0.046 0.000 1.086 324 V CA 1.147 63.435 62.300 -0.021 0.000 1.097 324 V CB 0.262 31.829 31.823 -0.427 0.000 0.762 324 V HN 0.599 nan 8.190 nan 0.000 0.470 325 G N 1.147 109.930 108.800 -0.028 0.000 2.184 325 G HA2 -0.176 3.784 3.960 0.000 0.000 0.206 325 G HA3 -0.176 3.784 3.960 0.000 0.000 0.206 325 G C 0.121 175.001 174.900 -0.033 0.000 0.995 325 G CA 0.183 45.252 45.100 -0.052 0.000 0.651 325 G HN 0.719 nan 8.290 nan 0.000 0.511 326 K N -0.893 119.510 120.400 0.004 0.000 2.568 326 K HA 0.654 4.974 4.320 0.000 0.000 0.273 326 K C -3.548 173.066 176.600 0.022 0.000 0.951 326 K CA -2.142 54.149 56.287 0.008 0.000 0.854 326 K CB 2.292 34.800 32.500 0.013 0.000 1.424 326 K HN -0.031 nan 8.250 nan 0.000 0.427 327 P HA 0.069 nan 4.420 nan 0.000 0.269 327 P C -1.984 175.026 177.300 -0.485 0.000 1.215 327 P CA -1.241 61.661 63.100 -0.331 0.000 0.780 327 P CB 0.184 31.600 31.700 -0.474 0.000 0.898 328 P HA -0.044 nan 4.420 nan 0.000 0.226 328 P C 0.030 176.587 177.300 -1.238 0.000 1.153 328 P CA 1.423 63.485 63.100 -1.730 0.000 0.777 328 P CB -0.027 30.063 31.700 -2.683 0.000 0.794 329 F N -0.557 119.145 119.950 -0.414 0.000 2.764 329 F HA 0.343 4.870 4.527 0.000 0.000 0.310 329 F C 0.996 176.681 175.800 -0.191 0.000 1.124 329 F CA -1.418 56.435 58.000 -0.245 0.000 1.252 329 F CB -0.357 38.517 39.000 -0.211 0.000 1.010 329 F HN -0.166 nan 8.300 nan 0.000 0.518 330 E N 1.697 121.840 120.200 -0.096 0.000 2.437 330 E HA 0.437 4.787 4.350 0.000 0.000 0.263 330 E C -0.154 176.436 176.600 -0.016 0.000 1.030 330 E CA 0.178 56.541 56.400 -0.063 0.000 0.934 330 E CB 0.840 30.497 29.700 -0.072 0.000 0.943 330 E HN 0.338 nan 8.360 nan 0.000 0.444 331 A N 3.496 126.313 122.820 -0.004 0.000 2.588 331 A HA 0.288 4.608 4.320 0.000 0.000 0.290 331 A C -0.070 177.525 177.584 0.019 0.000 1.136 331 A CA -0.686 51.358 52.037 0.012 0.000 0.681 331 A CB 1.192 20.204 19.000 0.019 0.000 1.282 331 A HN 0.733 nan 8.150 nan 0.000 0.421 332 N N -0.249 118.466 118.700 0.026 0.000 2.422 332 N HA 0.033 4.773 4.740 0.000 0.000 0.181 332 N C 0.478 176.014 175.510 0.044 0.000 1.080 332 N CA 1.462 54.531 53.050 0.031 0.000 0.893 332 N CB 0.484 38.987 38.487 0.027 0.000 0.973 332 N HN 0.897 nan 8.380 nan 0.000 0.456 333 T N -3.393 111.193 114.554 0.053 0.000 2.888 333 T HA 0.217 4.567 4.350 0.000 0.000 0.288 333 T C 0.195 174.966 174.700 0.118 0.000 1.063 333 T CA -0.754 61.396 62.100 0.084 0.000 1.010 333 T CB 1.451 70.367 68.868 0.079 0.000 1.214 333 T HN 0.097 nan 8.240 nan 0.000 0.533 334 Y N 0.013 120.330 120.300 0.029 0.000 2.466 334 Y HA 0.310 4.860 4.550 0.000 0.000 0.272 334 Y C 1.882 177.823 175.900 0.068 0.000 1.169 334 Y CA 0.222 58.349 58.100 0.046 0.000 1.285 334 Y CB 0.280 38.760 38.460 0.033 0.000 1.078 334 Y HN 0.659 nan 8.280 nan 0.000 0.523 335 Q N -0.851 119.087 119.800 0.230 0.000 2.211 335 Q HA 0.158 4.498 4.340 0.000 0.000 0.242 335 Q C 1.878 177.944 176.000 0.110 0.000 0.825 335 Q CA 0.700 56.613 55.803 0.185 0.000 0.951 335 Q CB 0.519 29.338 28.738 0.135 0.000 1.130 335 Q HN 0.509 nan 8.270 nan 0.000 0.496 336 E N 0.779 121.029 120.200 0.083 0.000 2.075 336 E HA -0.050 4.300 4.350 0.000 0.000 0.190 336 E C 1.918 178.544 176.600 0.043 0.000 0.969 336 E CA 1.516 57.950 56.400 0.057 0.000 0.815 336 E CB -0.932 28.795 29.700 0.046 0.000 0.776 336 E HN 0.231 nan 8.360 nan 0.000 0.457 337 T N -0.287 114.273 114.554 0.011 0.000 2.788 337 T HA -0.098 4.252 4.350 0.000 0.000 0.268 337 T C 1.804 176.449 174.700 -0.092 0.000 1.044 337 T CA 1.225 63.300 62.100 -0.041 0.000 1.139 337 T CB -0.494 68.318 68.868 -0.094 0.000 0.867 337 T HN 0.537 nan 8.240 nan 0.000 0.454 338 Y N 2.325 122.488 120.300 -0.228 0.000 2.128 338 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 338 Y C 2.670 178.474 175.900 -0.160 0.000 1.154 338 Y CA 2.313 60.267 58.100 -0.244 0.000 1.149 338 Y CB -0.461 37.881 38.460 -0.196 0.000 0.976 338 Y HN 0.193 nan 8.280 nan 0.000 0.505 339 K N 0.891 121.401 120.400 0.184 0.000 2.002 339 K HA -0.169 4.151 4.320 0.000 0.000 0.209 339 K C 2.055 178.650 176.600 -0.009 0.000 1.048 339 K CA 1.930 58.288 56.287 0.117 0.000 0.930 339 K CB -0.963 31.596 32.500 0.097 0.000 0.714 339 K HN 0.532 nan 8.250 nan 0.000 0.438 340 R N -0.278 120.213 120.500 -0.015 0.000 2.096 340 R HA 0.056 4.396 4.340 0.000 0.000 0.235 340 R C 2.476 178.654 176.300 -0.204 0.000 1.127 340 R CA 1.591 57.691 56.100 0.000 0.000 0.968 340 R CB -0.572 29.800 30.300 0.120 0.000 0.861 340 R HN 0.497 nan 8.270 nan 0.000 0.440 341 I N -0.230 120.078 120.570 -0.437 0.000 2.252 341 I HA -0.249 3.921 4.170 0.000 0.000 0.245 341 I C 2.569 178.350 176.117 -0.559 0.000 1.102 341 I CA 1.144 61.938 61.300 -0.844 0.000 1.385 341 I CB -0.304 37.274 38.000 -0.703 0.000 1.064 341 I HN 0.147 nan 8.210 nan 0.000 0.414 342 S N 0.585 116.036 115.700 -0.415 0.000 2.406 342 S HA -0.076 4.394 4.470 0.000 0.000 0.228 342 S C 2.112 176.685 174.600 -0.045 0.000 1.020 342 S CA 1.062 59.108 58.200 -0.256 0.000 0.965 342 S CB -0.102 62.959 63.200 -0.231 0.000 0.798 342 S HN 0.327 nan 8.310 nan 0.000 0.488 343 R N -0.109 120.362 120.500 -0.049 0.000 2.210 343 R HA 0.181 4.521 4.340 0.000 0.000 0.203 343 R C 0.192 176.534 176.300 0.071 0.000 1.010 343 R CA 0.690 56.801 56.100 0.018 0.000 1.008 343 R CB 0.153 30.464 30.300 0.018 0.000 0.923 343 R HN 0.265 nan 8.270 nan 0.000 0.469 344 V N 1.931 121.874 119.914 0.049 0.000 6.356 344 V HA -0.209 3.911 4.120 0.000 0.000 0.325 344 V C -0.456 175.854 176.094 0.359 0.000 0.504 344 V CA 1.025 63.477 62.300 0.253 0.000 0.668 344 V CB -1.696 30.331 31.823 0.339 0.000 0.306 344 V HN 0.441 nan 8.190 nan 0.000 0.878 345 E N 2.054 122.467 120.200 0.356 0.000 2.028 345 E HA 0.643 4.993 4.350 0.000 0.000 0.266 345 E C -0.367 176.405 176.600 0.286 0.000 0.962 345 E CA -0.686 55.844 56.400 0.217 0.000 0.784 345 E CB 0.713 30.483 29.700 0.117 0.000 1.114 345 E HN 0.671 nan 8.360 nan 0.000 0.414 346 F N 0.696 120.597 119.950 -0.081 0.000 2.631 346 F HA 0.660 5.187 4.527 0.000 0.000 0.308 346 F C -1.035 174.557 175.800 -0.346 0.000 1.097 346 F CA -0.885 56.907 58.000 -0.347 0.000 0.952 346 F CB 1.449 39.976 39.000 -0.789 0.000 1.307 346 F HN 0.072 nan 8.300 nan 0.000 0.450 347 T N -0.663 113.748 114.554 -0.238 0.000 2.906 347 T HA 0.706 5.056 4.350 0.000 0.000 0.295 347 T C -1.279 173.348 174.700 -0.120 0.000 1.061 347 T CA -0.691 61.259 62.100 -0.251 0.000 1.000 347 T CB 1.584 70.379 68.868 -0.122 0.000 1.103 347 T HN 0.529 nan 8.240 nan 0.000 0.486 348 F N 1.681 121.649 119.950 0.029 0.000 2.408 348 F HA 0.537 5.064 4.527 0.000 0.000 0.344 348 F C -1.887 173.807 175.800 -0.178 0.000 1.112 348 F CA -2.041 55.928 58.000 -0.052 0.000 1.096 348 F CB 0.725 39.661 39.000 -0.106 0.000 1.129 348 F HN 0.374 nan 8.300 nan 0.000 0.486 349 P HA 0.064 nan 4.420 nan 0.000 0.273 349 P C 0.122 177.231 177.300 -0.318 0.000 1.250 349 P CA -0.082 62.834 63.100 -0.307 0.000 0.793 349 P CB 0.748 32.020 31.700 -0.714 0.000 1.011 350 D N -0.127 120.177 120.400 -0.161 0.000 2.178 350 D HA -0.099 4.541 4.640 0.000 0.000 0.202 350 D C 1.502 177.766 176.300 -0.061 0.000 0.974 350 D CA 1.241 55.203 54.000 -0.063 0.000 0.841 350 D CB -0.526 40.299 40.800 0.042 0.000 0.953 350 D HN 0.468 nan 8.370 nan 0.000 0.478 351 F N -0.029 119.906 119.950 -0.026 0.000 2.699 351 F HA 0.102 4.630 4.527 0.000 0.000 0.298 351 F C 0.711 176.481 175.800 -0.051 0.000 1.154 351 F CA -0.241 57.740 58.000 -0.032 0.000 1.457 351 F CB -0.948 38.036 39.000 -0.026 0.000 1.106 351 F HN -0.338 nan 8.300 nan 0.000 0.585 352 V N 3.447 123.118 119.914 -0.404 0.000 2.397 352 V HA 0.095 4.215 4.120 0.000 0.000 0.262 352 V C 0.990 176.920 176.094 -0.274 0.000 1.047 352 V CA -0.330 61.764 62.300 -0.343 0.000 1.003 352 V CB -0.384 31.186 31.823 -0.422 0.000 1.037 352 V HN 0.521 nan 8.190 nan 0.000 0.480 353 T N 1.986 116.434 114.554 -0.176 0.000 2.724 353 T HA 0.186 4.536 4.350 0.000 0.000 0.324 353 T C 1.440 175.973 174.700 -0.278 0.000 1.071 353 T CA 0.427 62.440 62.100 -0.146 0.000 1.061 353 T CB 0.719 69.581 68.868 -0.011 0.000 0.990 353 T HN 0.797 nan 8.240 nan 0.000 0.543 354 E N 0.475 120.563 120.200 -0.187 0.000 2.152 354 E HA 0.100 4.450 4.350 0.000 0.000 0.192 354 E C 2.391 178.865 176.600 -0.210 0.000 0.983 354 E CA 1.312 57.590 56.400 -0.205 0.000 0.818 354 E CB -1.416 28.224 29.700 -0.101 0.000 0.758 354 E HN 0.933 nan 8.360 nan 0.000 0.467 355 G N 0.441 109.155 108.800 -0.143 0.000 2.402 355 G HA2 0.045 4.005 3.960 0.000 0.000 0.216 355 G HA3 0.045 4.005 3.960 0.000 0.000 0.216 355 G C 2.004 176.529 174.900 -0.625 0.000 1.162 355 G CA 1.688 46.739 45.100 -0.081 0.000 0.777 355 G HN 0.837 nan 8.290 nan 0.000 0.539 356 A N 0.787 122.887 122.820 -1.200 0.000 1.897 356 A HA 0.081 4.401 4.320 0.000 0.000 0.215 356 A C 2.411 179.521 177.584 -0.790 0.000 1.181 356 A CA 1.340 52.477 52.037 -1.500 0.000 0.620 356 A CB -0.353 17.845 19.000 -1.336 0.000 0.821 356 A HN 0.316 nan 8.150 nan 0.000 0.443 357 R N -0.488 119.562 120.500 -0.749 0.000 2.105 357 R HA -0.196 4.144 4.340 0.000 0.000 0.239 357 R C 1.891 177.978 176.300 -0.354 0.000 1.135 357 R CA 1.721 57.265 56.100 -0.926 0.000 0.967 357 R CB -0.422 29.179 30.300 -1.166 0.000 0.861 357 R HN 0.694 nan 8.270 nan 0.000 0.442 358 D N 0.395 120.650 120.400 -0.242 0.000 2.103 358 D HA -0.141 4.499 4.640 0.000 0.000 0.199 358 D C 1.787 178.107 176.300 0.034 0.000 0.978 358 D CA 0.582 54.572 54.000 -0.018 0.000 0.829 358 D CB 0.069 40.935 40.800 0.111 0.000 0.981 358 D HN 0.021 nan 8.370 nan 0.000 0.464 359 L N 0.371 121.500 121.223 -0.155 0.000 2.046 359 L HA 0.007 4.347 4.340 0.000 0.000 0.208 359 L C 2.045 178.849 176.870 -0.110 0.000 1.077 359 L CA 1.497 56.190 54.840 -0.246 0.000 0.747 359 L CB -0.514 41.197 42.059 -0.580 0.000 0.896 359 L HN 0.201 nan 8.230 nan 0.000 0.432 360 I N -1.211 119.291 120.570 -0.113 0.000 2.315 360 I HA -0.244 3.926 4.170 0.000 0.000 0.248 360 I C 2.212 178.348 176.117 0.031 0.000 1.117 360 I CA 1.232 62.505 61.300 -0.044 0.000 1.404 360 I CB -0.361 37.697 38.000 0.097 0.000 1.071 360 I HN 0.160 nan 8.210 nan 0.000 0.419 361 S N 0.160 115.976 115.700 0.194 0.000 2.515 361 S HA -0.039 4.431 4.470 0.000 0.000 0.231 361 S C 1.938 176.629 174.600 0.151 0.000 0.987 361 S CA 0.848 59.205 58.200 0.262 0.000 0.936 361 S CB -0.168 63.208 63.200 0.293 0.000 0.766 361 S HN 0.376 nan 8.310 nan 0.000 0.528 362 R N 0.184 120.743 120.500 0.099 0.000 2.140 362 R HA 0.248 4.588 4.340 0.000 0.000 0.213 362 R C 1.829 178.175 176.300 0.077 0.000 1.059 362 R CA 0.510 56.669 56.100 0.098 0.000 1.000 362 R CB -0.139 30.232 30.300 0.117 0.000 0.910 362 R HN 0.329 nan 8.270 nan 0.000 0.455 363 L N 0.540 121.773 121.223 0.018 0.000 2.127 363 L HA 0.008 4.348 4.340 0.000 0.000 0.203 363 L C 1.059 177.894 176.870 -0.058 0.000 1.080 363 L CA 0.642 55.475 54.840 -0.012 0.000 0.768 363 L CB -0.120 41.891 42.059 -0.079 0.000 0.924 363 L HN 0.094 nan 8.230 nan 0.000 0.444 364 L N 1.827 122.917 121.223 -0.221 0.000 2.511 364 L HA 0.073 4.413 4.340 0.000 0.000 0.239 364 L C 0.065 177.004 176.870 0.115 0.000 1.400 364 L CA 0.029 54.608 54.840 -0.435 0.000 1.226 364 L CB -0.697 40.950 42.059 -0.687 0.000 1.475 364 L HN 0.078 nan 8.230 nan 0.000 0.428 365 K N -0.426 120.169 120.400 0.324 0.000 2.098 365 K HA 0.167 4.487 4.320 0.000 0.000 0.258 365 K C 0.728 177.585 176.600 0.427 0.000 0.973 365 K CA -0.568 55.921 56.287 0.337 0.000 0.898 365 K CB 1.343 33.976 32.500 0.221 0.000 1.057 365 K HN 0.148 nan 8.250 nan 0.000 0.447 366 H N 0.906 120.103 119.070 0.213 0.000 2.539 366 H HA 0.090 4.646 4.556 0.000 0.000 0.269 366 H C -0.707 174.625 175.328 0.008 0.000 0.980 366 H CA 0.296 56.388 56.048 0.074 0.000 1.152 366 H CB 0.573 30.354 29.762 0.032 0.000 1.407 366 H HN 0.394 nan 8.280 nan 0.000 0.564 367 N N 1.100 119.910 118.700 0.184 0.000 2.442 367 N HA 0.136 4.876 4.740 0.000 0.000 0.274 367 N C -2.194 173.363 175.510 0.079 0.000 1.002 367 N CA -1.717 51.413 53.050 0.133 0.000 0.910 367 N CB 2.199 40.770 38.487 0.140 0.000 1.244 367 N HN -0.088 nan 8.380 nan 0.000 0.492 368 P HA -0.124 nan 4.420 nan 0.000 0.217 368 P C 0.946 178.275 177.300 0.048 0.000 1.148 368 P CA 1.419 64.534 63.100 0.024 0.000 0.834 368 P CB 0.440 32.135 31.700 -0.009 0.000 0.783 369 S N -0.834 114.895 115.700 0.048 0.000 2.371 369 S HA -0.168 4.302 4.470 0.000 0.000 0.224 369 S C 1.886 176.523 174.600 0.062 0.000 1.029 369 S CA 1.079 59.308 58.200 0.047 0.000 0.978 369 S CB -0.811 62.413 63.200 0.041 0.000 0.833 369 S HN 0.346 nan 8.310 nan 0.000 0.466 370 Q N 0.878 120.724 119.800 0.077 0.000 2.170 370 Q HA 0.032 4.372 4.340 0.000 0.000 0.203 370 Q C 0.533 176.590 176.000 0.095 0.000 0.976 370 Q CA 0.619 56.473 55.803 0.085 0.000 0.858 370 Q CB -0.111 28.686 28.738 0.098 0.000 0.907 370 Q HN 0.397 nan 8.270 nan 0.000 0.433 371 R N 2.224 122.790 120.500 0.109 0.000 2.583 371 R HA -0.008 4.332 4.340 0.000 0.000 0.274 371 R C -2.117 174.243 176.300 0.100 0.000 0.998 371 R CA -0.807 55.364 56.100 0.118 0.000 1.081 371 R CB -0.145 30.238 30.300 0.139 0.000 0.940 371 R HN 0.138 nan 8.270 nan 0.000 0.413 372 P HA -0.055 nan 4.420 nan 0.000 0.274 372 P C -0.450 176.911 177.300 0.102 0.000 1.260 372 P CA 0.005 63.165 63.100 0.100 0.000 0.793 372 P CB 0.709 32.476 31.700 0.111 0.000 1.048 373 M N 0.389 120.048 119.600 0.098 0.000 2.368 373 M HA 0.168 4.648 4.480 0.000 0.000 0.311 373 M C 1.639 178.008 176.300 0.115 0.000 1.168 373 M CA -0.656 54.705 55.300 0.103 0.000 1.044 373 M CB 0.758 33.410 32.600 0.087 0.000 1.506 373 M HN 0.219 nan 8.290 nan 0.000 0.475 374 L N 1.406 122.706 121.223 0.128 0.000 2.265 374 L HA -0.224 4.116 4.340 0.000 0.000 0.215 374 L C 2.905 179.840 176.870 0.109 0.000 1.117 374 L CA 1.258 56.171 54.840 0.122 0.000 0.782 374 L CB -0.857 41.278 42.059 0.127 0.000 0.914 374 L HN 0.897 nan 8.230 nan 0.000 0.441 375 R N 0.263 120.824 120.500 0.102 0.000 2.093 375 R HA -0.083 4.257 4.340 0.000 0.000 0.224 375 R C 1.876 178.234 176.300 0.098 0.000 1.101 375 R CA 1.238 57.393 56.100 0.092 0.000 0.979 375 R CB -1.015 29.333 30.300 0.079 0.000 0.877 375 R HN 0.455 nan 8.270 nan 0.000 0.441 376 E N 0.350 120.611 120.200 0.103 0.000 2.268 376 E HA -0.064 4.286 4.350 0.000 0.000 0.195 376 E C 1.877 178.575 176.600 0.162 0.000 0.995 376 E CA 1.105 57.574 56.400 0.114 0.000 0.836 376 E CB 0.102 29.866 29.700 0.107 0.000 0.763 376 E HN 0.369 nan 8.360 nan 0.000 0.491 377 V N 0.695 120.701 119.914 0.153 0.000 2.379 377 V HA -0.146 3.974 4.120 0.000 0.000 0.243 377 V C 1.815 178.009 176.094 0.166 0.000 1.035 377 V CA 0.855 63.257 62.300 0.169 0.000 1.035 377 V CB -0.096 31.806 31.823 0.131 0.000 0.673 377 V HN 0.258 nan 8.190 nan 0.000 0.457 378 L N 0.022 121.323 121.223 0.130 0.000 2.465 378 L HA -0.002 4.338 4.340 0.000 0.000 0.224 378 L C 2.099 179.034 176.870 0.107 0.000 1.145 378 L CA 1.569 56.474 54.840 0.109 0.000 0.834 378 L CB -1.079 41.034 42.059 0.091 0.000 0.944 378 L HN 0.471 nan 8.230 nan 0.000 0.451 379 E N -2.548 117.727 120.200 0.125 0.000 2.372 379 E HA -0.009 4.341 4.350 0.000 0.000 0.201 379 E C 0.404 177.088 176.600 0.140 0.000 0.938 379 E CA -0.319 56.144 56.400 0.105 0.000 0.944 379 E CB 0.217 29.964 29.700 0.077 0.000 0.937 379 E HN 0.303 nan 8.360 nan 0.000 0.495 380 H N 2.526 121.649 119.070 0.088 0.000 3.201 380 H HA -0.074 4.482 4.556 0.000 0.000 0.301 380 H C -1.830 173.567 175.328 0.116 0.000 0.948 380 H CA -0.554 55.562 56.048 0.112 0.000 1.369 380 H CB 0.842 30.697 29.762 0.156 0.000 1.293 380 H HN -0.099 nan 8.280 nan 0.000 0.575 381 P HA -0.214 nan 4.420 nan 0.000 0.217 381 P C 1.455 178.943 177.300 0.314 0.000 1.158 381 P CA 2.078 65.263 63.100 0.142 0.000 0.887 381 P CB -0.259 31.447 31.700 0.010 0.000 0.792 382 W N -0.188 121.371 121.300 0.433 0.000 2.381 382 W HA -0.136 4.524 4.660 0.000 0.000 0.301 382 W C 1.871 178.455 176.519 0.108 0.000 1.205 382 W CA 1.160 58.622 57.345 0.195 0.000 1.285 382 W CB -0.665 28.844 29.460 0.082 0.000 1.133 382 W HN -0.222 nan 8.180 nan 0.000 0.521 383 I N 0.833 121.510 120.570 0.178 0.000 2.226 383 I HA -0.259 3.911 4.170 0.000 0.000 0.245 383 I C 2.375 178.424 176.117 -0.113 0.000 1.100 383 I CA 2.278 63.540 61.300 -0.063 0.000 1.374 383 I CB -1.872 36.203 38.000 0.125 0.000 1.057 383 I HN 0.135 nan 8.210 nan 0.000 0.413 384 T N -1.071 113.479 114.554 -0.006 0.000 3.085 384 T HA 0.137 4.487 4.350 0.000 0.000 0.263 384 T C 1.660 176.320 174.700 -0.067 0.000 1.127 384 T CA 0.754 62.840 62.100 -0.024 0.000 1.103 384 T CB -0.152 68.728 68.868 0.020 0.000 0.921 384 T HN 0.289 nan 8.240 nan 0.000 0.510 385 A N 1.253 124.011 122.820 -0.104 0.000 2.267 385 A HA 0.281 4.601 4.320 0.000 0.000 0.213 385 A C 2.008 179.472 177.584 -0.199 0.000 1.192 385 A CA 0.013 51.980 52.037 -0.116 0.000 0.851 385 A CB -0.001 18.960 19.000 -0.065 0.000 0.881 385 A HN 0.448 nan 8.150 nan 0.000 0.494 386 N N -1.247 117.260 118.700 -0.320 0.000 2.266 386 N HA 0.063 4.803 4.740 0.000 0.000 0.217 386 N C 0.289 175.629 175.510 -0.284 0.000 1.211 386 N CA 0.157 52.995 53.050 -0.353 0.000 0.881 386 N CB 0.417 38.538 38.487 -0.610 0.000 1.153 386 N HN 0.233 nan 8.380 nan 0.000 0.489 387 S N 0.654 116.199 115.700 -0.258 0.000 2.576 387 S HA 0.185 4.655 4.470 0.000 0.000 0.276 387 S C 1.355 175.885 174.600 -0.116 0.000 1.339 387 S CA -0.209 57.887 58.200 -0.173 0.000 1.039 387 S CB 0.822 63.949 63.200 -0.123 0.000 0.902 387 S HN 0.360 nan 8.310 nan 0.000 0.516 388 S N 2.334 117.977 115.700 -0.095 0.000 2.497 388 S HA 0.298 4.768 4.470 0.000 0.000 0.218 388 S C 0.795 175.370 174.600 -0.043 0.000 1.023 388 S CA 0.185 58.343 58.200 -0.071 0.000 0.913 388 S CB -0.419 62.735 63.200 -0.078 0.000 0.800 388 S HN 0.912 nan 8.310 nan 0.000 0.505 389 K N 1.742 122.124 120.400 -0.030 0.000 2.090 389 K HA 0.945 5.265 4.320 0.000 0.000 0.249 389 K C -1.659 174.943 176.600 0.003 0.000 0.995 389 K CA -0.939 55.344 56.287 -0.006 0.000 0.914 389 K CB -0.450 32.057 32.500 0.013 0.000 1.057 389 K HN 0.585 nan 8.250 nan 0.000 0.462 390 P HA 0.000 nan 4.420 nan 0.000 0.216 390 P CA 0.000 nan 63.100 nan 0.000 0.800 390 P CB 0.000 nan 31.700 nan 0.000 0.726