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 2r6h_1_B DATA FIRST_RESID 126 DATA SEQUENCE VFGVKEWECE VLSNKNVSTF IKEFVVKLPE GETXNFKSGS YAQIKIPKYN DATA SEQUENCE IRYADYDIQD RFRGDWDKXD AWSLTCKNEE ETVRAYSXAN YPAEGNIITL DATA SEQUENCE NVRIATPPFD RAANKWKAGI KPGISSSYIF SLKPGDKVXX SGPYGDFHIQ DATA SEQUENCE DTDAEXLYIG GGAGXAPLRA QILHLFRTLK TGRKVSYWYG ARSKNEIFYE DATA SEQUENCE EDFREIEREF PNFKFHIALS DPQPEDNWTG YVGFIHQVIY DNYLKDHDAP DATA SEQUENCE EDIEYYXCGP GPXANAVKGX LENLGVPRNX LFFDDF 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 126 V HA 0.000 nan 4.120 nan 0.000 0.244 126 V C 0.000 176.208 176.094 0.189 0.000 1.182 126 V CA 0.000 62.341 62.300 0.068 0.000 1.235 126 V CB 0.000 31.834 31.823 0.018 0.000 1.184 127 F N 2.084 122.031 119.950 -0.005 0.000 2.627 127 F HA 0.705 5.232 4.527 -0.000 0.000 0.344 127 F C 0.643 176.465 175.800 0.037 0.000 1.505 127 F CA 0.291 58.297 58.000 0.010 0.000 1.111 127 F CB 1.007 40.013 39.000 0.008 0.000 1.585 127 F HN 0.640 nan 8.300 nan 0.000 0.582 128 G N 0.014 108.867 108.800 0.088 0.000 2.435 128 G HA2 0.243 4.203 3.960 -0.000 0.000 0.296 128 G HA3 0.243 4.203 3.960 -0.000 0.000 0.296 128 G C -0.414 174.493 174.900 0.011 0.000 1.240 128 G CA -0.150 44.988 45.100 0.062 0.000 0.872 128 G HN -0.117 nan 8.290 nan 0.000 0.480 129 V N 0.503 120.398 119.914 -0.032 0.000 2.256 129 V HA 0.277 4.397 4.120 -0.000 0.000 0.240 129 V C 0.675 176.656 176.094 -0.188 0.000 1.036 129 V CA 2.376 64.585 62.300 -0.151 0.000 1.008 129 V CB -0.621 31.004 31.823 -0.329 0.000 0.648 129 V HN 0.888 nan 8.190 nan 0.000 0.453 130 K N 0.337 120.553 120.400 -0.306 0.000 2.600 130 K HA 0.379 4.699 4.320 -0.000 0.000 0.262 130 K C -0.934 175.093 176.600 -0.956 0.000 0.935 130 K CA -0.596 55.368 56.287 -0.538 0.000 0.866 130 K CB 1.809 33.981 32.500 -0.545 0.000 1.354 130 K HN 0.250 nan 8.250 nan 0.000 0.419 131 E N 3.285 122.999 120.200 -0.810 0.000 2.267 131 E HA 0.449 4.799 4.350 -0.000 0.000 0.258 131 E C -1.071 174.999 176.600 -0.883 0.000 1.074 131 E CA -0.666 55.368 56.400 -0.610 0.000 0.915 131 E CB 1.305 30.872 29.700 -0.222 0.000 1.186 131 E HN 0.562 nan 8.360 nan 0.000 0.439 132 W N 0.704 122.024 121.300 0.033 0.000 3.372 132 W HA 0.169 4.829 4.660 -0.000 0.000 0.315 132 W C -0.926 175.611 176.519 0.029 0.000 1.223 132 W CA -0.651 56.707 57.345 0.023 0.000 1.202 132 W CB 1.533 30.999 29.460 0.010 0.000 1.367 132 W HN 0.625 nan 8.180 nan 0.000 0.531 133 E N 1.645 121.988 120.200 0.238 0.000 2.129 133 E HA 0.374 4.724 4.350 -0.000 0.000 0.283 133 E C -0.668 176.018 176.600 0.144 0.000 1.080 133 E CA 0.422 56.917 56.400 0.160 0.000 0.867 133 E CB 0.260 30.026 29.700 0.110 0.000 1.056 133 E HN 0.311 nan 8.360 nan 0.000 0.404 134 C N 3.751 123.123 119.300 0.120 0.000 2.470 134 C HA 0.547 5.007 4.460 -0.000 0.000 0.341 134 C C -0.092 174.913 174.990 0.025 0.000 1.190 134 C CA -0.779 58.273 59.018 0.057 0.000 1.904 134 C CB 1.163 28.929 27.740 0.044 0.000 2.354 134 C HN 0.778 nan 8.230 nan 0.000 0.509 135 E N 0.680 120.865 120.200 -0.025 0.000 2.199 135 E HA 0.472 4.822 4.350 -0.000 0.000 0.265 135 E C -1.263 175.283 176.600 -0.089 0.000 0.882 135 E CA -0.305 56.075 56.400 -0.032 0.000 0.759 135 E CB 1.478 31.163 29.700 -0.026 0.000 1.148 135 E HN 0.516 nan 8.360 nan 0.000 0.412 136 V N 6.627 126.495 119.914 -0.076 0.000 2.479 136 V HA -0.022 4.098 4.120 -0.000 0.000 0.281 136 V C 1.314 177.342 176.094 -0.111 0.000 1.031 136 V CA 0.465 62.684 62.300 -0.135 0.000 1.038 136 V CB 0.629 32.437 31.823 -0.025 0.000 0.981 136 V HN 0.812 nan 8.190 nan 0.000 0.478 137 L N 3.708 124.840 121.223 -0.151 0.000 2.200 137 L HA 0.186 4.526 4.340 -0.000 0.000 0.200 137 L C 0.795 177.616 176.870 -0.082 0.000 1.072 137 L CA 0.785 55.563 54.840 -0.103 0.000 0.787 137 L CB 0.195 42.189 42.059 -0.108 0.000 0.957 137 L HN 0.816 nan 8.230 nan 0.000 0.459 138 S N -1.246 114.396 115.700 -0.097 0.000 2.592 138 S HA 0.305 4.775 4.470 -0.000 0.000 0.275 138 S C -0.799 173.769 174.600 -0.054 0.000 1.169 138 S CA -0.776 57.384 58.200 -0.066 0.000 0.958 138 S CB 1.650 64.817 63.200 -0.055 0.000 1.095 138 S HN 0.053 nan 8.310 nan 0.000 0.471 139 N N 1.687 120.359 118.700 -0.046 0.000 2.914 139 N HA 0.344 5.084 4.740 -0.000 0.000 0.304 139 N C -1.108 174.298 175.510 -0.173 0.000 1.727 139 N CA -0.188 52.823 53.050 -0.066 0.000 0.986 139 N CB 0.329 38.784 38.487 -0.053 0.000 1.297 139 N HN 0.624 nan 8.380 nan 0.000 0.490 140 K N 0.297 120.609 120.400 -0.146 0.000 2.138 140 K HA 0.354 4.674 4.320 -0.000 0.000 0.263 140 K C -0.381 176.092 176.600 -0.211 0.000 0.965 140 K CA -0.707 55.493 56.287 -0.145 0.000 0.868 140 K CB 0.982 33.441 32.500 -0.070 0.000 1.083 140 K HN 0.210 nan 8.250 nan 0.000 0.443 141 N N 0.794 119.369 118.700 -0.208 0.000 2.458 141 N HA -0.043 4.697 4.740 -0.000 0.000 0.258 141 N C 0.259 175.566 175.510 -0.339 0.000 1.219 141 N CA 0.059 52.911 53.050 -0.329 0.000 0.902 141 N CB 1.027 39.326 38.487 -0.313 0.000 1.076 141 N HN 0.250 nan 8.380 nan 0.000 0.455 142 V N 0.672 120.254 119.914 -0.553 0.000 3.359 142 V HA 0.144 4.264 4.120 -0.000 0.000 0.245 142 V C 0.571 176.294 176.094 -0.618 0.000 1.247 142 V CA 0.910 62.890 62.300 -0.534 0.000 1.145 142 V CB 0.170 31.516 31.823 -0.794 0.000 0.906 142 V HN 0.816 nan 8.190 nan 0.000 0.464 143 S N -2.105 113.115 115.700 -0.799 0.000 2.837 143 S HA 0.249 4.719 4.470 -0.000 0.000 0.314 143 S C 1.077 175.029 174.600 -1.080 0.000 1.098 143 S CA 0.496 58.287 58.200 -0.682 0.000 0.903 143 S CB 1.189 64.306 63.200 -0.139 0.000 1.310 143 S HN 0.076 nan 8.310 nan 0.000 0.581 144 T N 0.728 114.948 114.554 -0.557 0.000 2.720 144 T HA 0.028 4.378 4.350 -0.000 0.000 0.268 144 T C 0.305 174.754 174.700 -0.419 0.000 1.037 144 T CA 1.858 63.680 62.100 -0.464 0.000 1.144 144 T CB -0.558 67.991 68.868 -0.533 0.000 0.864 144 T HN 0.547 nan 8.240 nan 0.000 0.444 145 F N -0.263 119.727 119.950 0.067 0.000 2.724 145 F HA 0.492 5.019 4.527 -0.000 0.000 0.310 145 F C 0.180 176.083 175.800 0.172 0.000 1.107 145 F CA -0.945 57.137 58.000 0.137 0.000 1.218 145 F CB 0.314 39.313 39.000 -0.003 0.000 1.042 145 F HN 0.015 nan 8.300 nan 0.000 0.540 146 I N 0.648 121.295 120.570 0.129 0.000 2.433 146 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 146 I C -0.291 175.708 176.117 -0.197 0.000 1.001 146 I CA -0.821 60.499 61.300 0.033 0.000 1.119 146 I CB 2.032 39.958 38.000 -0.124 0.000 1.289 146 I HN -0.156 nan 8.210 nan 0.000 0.438 147 K N 4.029 124.313 120.400 -0.195 0.000 2.156 147 K HA 0.297 4.617 4.320 -0.000 0.000 0.254 147 K C -0.424 176.035 176.600 -0.235 0.000 0.950 147 K CA -0.631 55.425 56.287 -0.385 0.000 0.849 147 K CB 1.624 33.688 32.500 -0.727 0.000 1.100 147 K HN 0.485 nan 8.250 nan 0.000 0.434 148 E N 3.511 123.588 120.200 -0.206 0.000 1.963 148 E HA 0.060 4.410 4.350 -0.000 0.000 0.274 148 E C -1.332 175.274 176.600 0.011 0.000 1.061 148 E CA -0.414 55.949 56.400 -0.062 0.000 0.847 148 E CB 0.269 29.941 29.700 -0.048 0.000 1.083 148 E HN 0.306 nan 8.360 nan 0.000 0.402 149 F N 6.038 125.909 119.950 -0.132 0.000 2.368 149 F HA 0.262 4.789 4.527 -0.000 0.000 0.362 149 F C -1.126 174.625 175.800 -0.083 0.000 1.137 149 F CA -0.815 57.098 58.000 -0.145 0.000 1.161 149 F CB 0.510 39.402 39.000 -0.180 0.000 1.265 149 F HN 0.110 nan 8.300 nan 0.000 0.530 150 V N 7.482 127.205 119.914 -0.319 0.000 2.370 150 V HA 0.466 4.586 4.120 -0.000 0.000 0.279 150 V C -0.354 175.468 176.094 -0.453 0.000 1.029 150 V CA -0.670 61.443 62.300 -0.310 0.000 0.870 150 V CB 1.349 33.084 31.823 -0.147 0.000 0.984 150 V HN 0.531 nan 8.190 nan 0.000 0.451 151 V N 5.400 125.053 119.914 -0.434 0.000 2.960 151 V HA 0.650 4.770 4.120 -0.000 0.000 0.315 151 V C -0.360 175.599 176.094 -0.226 0.000 1.087 151 V CA -0.764 61.308 62.300 -0.379 0.000 0.982 151 V CB 2.345 33.904 31.823 -0.440 0.000 1.039 151 V HN 0.911 nan 8.190 nan 0.000 0.437 152 K N 3.007 123.304 120.400 -0.172 0.000 2.318 152 K HA 0.655 4.975 4.320 -0.000 0.000 0.249 152 K C -1.561 174.959 176.600 -0.133 0.000 0.942 152 K CA -0.698 55.505 56.287 -0.140 0.000 0.808 152 K CB 1.750 34.188 32.500 -0.103 0.000 1.189 152 K HN 0.442 nan 8.250 nan 0.000 0.428 153 L N 3.439 124.559 121.223 -0.172 0.000 2.416 153 L HA 0.475 4.815 4.340 -0.000 0.000 0.262 153 L C -2.137 174.679 176.870 -0.090 0.000 1.093 153 L CA -2.097 52.629 54.840 -0.190 0.000 0.801 153 L CB 0.293 42.101 42.059 -0.418 0.000 1.191 153 L HN 0.635 nan 8.230 nan 0.000 0.459 154 P HA 0.002 nan 4.420 nan 0.000 0.267 154 P C -0.723 176.571 177.300 -0.011 0.000 1.201 154 P CA -0.146 62.965 63.100 0.018 0.000 0.775 154 P CB 0.287 32.038 31.700 0.084 0.000 0.854 155 E N 0.736 120.933 120.200 -0.005 0.000 2.442 155 E HA 0.229 4.579 4.350 -0.000 0.000 0.262 155 E C 1.069 177.665 176.600 -0.007 0.000 1.004 155 E CA 0.941 57.333 56.400 -0.013 0.000 0.928 155 E CB -0.245 29.450 29.700 -0.008 0.000 0.937 155 E HN 0.759 nan 8.360 nan 0.000 0.446 156 G N 2.439 111.228 108.800 -0.018 0.000 2.198 156 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 156 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 156 G C -0.205 174.690 174.900 -0.008 0.000 1.042 156 G CA -0.036 45.058 45.100 -0.011 0.000 0.791 156 G HN 0.415 nan 8.290 nan 0.000 0.502 157 E N -0.245 119.934 120.200 -0.035 0.000 2.212 157 E HA 0.731 5.081 4.350 -0.000 0.000 0.268 157 E C 0.021 176.548 176.600 -0.123 0.000 0.902 157 E CA -0.225 56.143 56.400 -0.054 0.000 0.779 157 E CB 2.098 31.750 29.700 -0.079 0.000 1.172 157 E HN 0.168 nan 8.360 nan 0.000 0.409 161 F N -0.186 119.706 119.950 -0.097 0.000 2.611 161 F HA 0.708 5.235 4.527 -0.000 0.000 0.324 161 F C -0.177 175.543 175.800 -0.133 0.000 1.061 161 F CA -0.989 56.961 58.000 -0.083 0.000 0.954 161 F CB 1.367 40.344 39.000 -0.038 0.000 1.301 161 F HN -0.170 nan 8.300 nan 0.000 0.482 162 K N 0.630 120.952 120.400 -0.131 0.000 2.098 162 K HA 0.402 4.722 4.320 -0.000 0.000 0.258 162 K C -0.565 176.008 176.600 -0.045 0.000 0.973 162 K CA -0.928 55.173 56.287 -0.309 0.000 0.898 162 K CB 1.592 33.815 32.500 -0.462 0.000 1.057 162 K HN 0.632 nan 8.250 nan 0.000 0.447 163 S N 1.247 116.829 115.700 -0.197 0.000 2.506 163 S HA 0.236 4.706 4.470 -0.000 0.000 0.291 163 S C 1.034 175.786 174.600 0.253 0.000 1.230 163 S CA 0.820 59.044 58.200 0.041 0.000 1.107 163 S CB 0.010 63.180 63.200 -0.051 0.000 0.942 163 S HN 0.925 nan 8.310 nan 0.000 0.502 164 G N 2.919 111.958 108.800 0.398 0.000 2.211 164 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.201 164 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.201 164 G C 0.287 175.484 174.900 0.494 0.000 0.997 164 G CA -0.097 45.302 45.100 0.499 0.000 0.652 164 G HN 0.651 nan 8.290 nan 0.000 0.500 165 S N -0.146 115.835 115.700 0.469 0.000 2.617 165 S HA 0.700 5.170 4.470 -0.000 0.000 0.259 165 S C -0.079 174.733 174.600 0.353 0.000 1.301 165 S CA 0.593 59.021 58.200 0.380 0.000 0.984 165 S CB 0.577 63.993 63.200 0.360 0.000 0.954 165 S HN 1.227 nan 8.310 nan 0.000 0.572 166 Y N -1.866 118.562 120.300 0.213 0.000 2.677 166 Y HA 0.857 5.407 4.550 0.000 0.000 0.334 166 Y C -0.678 175.345 175.900 0.205 0.000 1.154 166 Y CA -1.440 56.760 58.100 0.165 0.000 1.070 166 Y CB 0.584 39.128 38.460 0.141 0.000 1.294 166 Y HN 0.692 nan 8.280 nan 0.000 0.475 167 A N 0.762 123.856 122.820 0.457 0.000 2.486 167 A HA 0.797 5.117 4.320 -0.000 0.000 0.289 167 A C -1.490 176.372 177.584 0.464 0.000 1.176 167 A CA -1.111 51.156 52.037 0.384 0.000 0.757 167 A CB 1.913 21.054 19.000 0.235 0.000 1.337 167 A HN 0.805 nan 8.150 nan 0.000 0.423 168 Q N -0.667 119.363 119.800 0.384 0.000 2.416 168 Q HA 0.778 5.118 4.340 -0.000 0.000 0.279 168 Q C -1.505 174.658 176.000 0.271 0.000 1.101 168 Q CA -0.575 55.399 55.803 0.286 0.000 0.830 168 Q CB 2.630 31.473 28.738 0.175 0.000 1.402 168 Q HN 0.607 nan 8.270 nan 0.000 0.445 169 I N 0.776 121.487 120.570 0.235 0.000 2.607 169 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 169 I C -0.870 175.327 176.117 0.133 0.000 1.129 169 I CA -0.704 60.720 61.300 0.208 0.000 1.042 169 I CB 2.289 40.433 38.000 0.240 0.000 1.242 169 I HN 0.320 nan 8.210 nan 0.000 0.421 170 K N 5.350 125.810 120.400 0.099 0.000 2.349 170 K HA 0.348 4.668 4.320 -0.000 0.000 0.289 170 K C -0.855 175.718 176.600 -0.046 0.000 1.064 170 K CA -0.426 55.883 56.287 0.037 0.000 0.947 170 K CB 0.485 33.009 32.500 0.040 0.000 1.007 170 K HN 0.279 nan 8.250 nan 0.000 0.478 171 I N 7.689 128.205 120.570 -0.091 0.000 2.325 171 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 171 I C -1.871 174.124 176.117 -0.202 0.000 1.019 171 I CA -2.436 58.700 61.300 -0.272 0.000 1.302 171 I CB 0.809 38.740 38.000 -0.115 0.000 1.401 171 I HN 0.514 nan 8.210 nan 0.000 0.485 172 P HA 0.264 nan 4.420 nan 0.000 0.284 172 P C -0.858 176.425 177.300 -0.029 0.000 1.292 172 P CA -0.958 62.091 63.100 -0.086 0.000 0.800 172 P CB 0.673 32.358 31.700 -0.025 0.000 1.188 173 K N 0.093 120.483 120.400 -0.016 0.000 2.527 173 K HA 0.136 4.456 4.320 -0.000 0.000 0.278 173 K C -0.075 176.582 176.600 0.094 0.000 0.981 173 K CA 1.089 57.353 56.287 -0.039 0.000 1.009 173 K CB -0.389 32.102 32.500 -0.015 0.000 0.895 173 K HN 0.581 nan 8.250 nan 0.000 0.493 174 Y N -1.382 118.961 120.300 0.072 0.000 2.713 174 Y HA 0.479 5.029 4.550 -0.000 0.000 0.335 174 Y C -1.480 174.488 175.900 0.113 0.000 1.222 174 Y CA -1.463 56.719 58.100 0.137 0.000 1.061 174 Y CB 1.601 40.232 38.460 0.285 0.000 1.314 174 Y HN 0.434 nan 8.280 nan 0.000 0.453 175 N N 1.816 120.809 118.700 0.489 0.000 2.425 175 N HA 0.587 5.327 4.740 -0.000 0.000 0.289 175 N C -1.821 173.879 175.510 0.317 0.000 1.074 175 N CA -0.388 52.873 53.050 0.352 0.000 0.905 175 N CB 2.354 40.937 38.487 0.160 0.000 1.586 175 N HN 0.979 nan 8.380 nan 0.000 0.490 176 I N -0.644 120.104 120.570 0.297 0.000 2.994 176 I HA 0.656 4.826 4.170 -0.000 0.000 0.306 176 I C -1.073 175.113 176.117 0.114 0.000 1.195 176 I CA -0.969 60.420 61.300 0.148 0.000 1.001 176 I CB 2.396 40.439 38.000 0.071 0.000 1.244 176 I HN 0.198 nan 8.210 nan 0.000 0.437 177 R N 2.845 123.366 120.500 0.035 0.000 2.532 177 R HA 0.411 4.751 4.340 -0.000 0.000 0.295 177 R C -0.399 175.843 176.300 -0.097 0.000 0.968 177 R CA -0.637 55.483 56.100 0.034 0.000 0.916 177 R CB 1.679 32.004 30.300 0.042 0.000 1.124 177 R HN 0.716 nan 8.270 nan 0.000 0.463 178 Y N 0.656 120.778 120.300 -0.298 0.000 2.509 178 Y HA -0.158 4.392 4.550 -0.000 0.000 0.293 178 Y C 2.198 178.028 175.900 -0.117 0.000 1.133 178 Y CA 0.543 58.310 58.100 -0.555 0.000 1.283 178 Y CB 0.304 38.737 38.460 -0.045 0.000 1.001 178 Y HN 0.780 nan 8.280 nan 0.000 0.555 179 A N -0.330 122.622 122.820 0.219 0.000 2.121 179 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 179 A C 1.296 178.953 177.584 0.122 0.000 1.154 179 A CA 1.593 53.793 52.037 0.272 0.000 0.679 179 A CB -0.281 18.810 19.000 0.152 0.000 0.795 179 A HN 0.298 nan 8.150 nan 0.000 0.458 180 D N -1.516 118.888 120.400 0.006 0.000 2.349 180 D HA 0.111 4.751 4.640 -0.000 0.000 0.214 180 D C -0.473 175.897 176.300 0.116 0.000 1.063 180 D CA -0.020 53.990 54.000 0.017 0.000 0.847 180 D CB -0.061 40.731 40.800 -0.014 0.000 0.933 180 D HN 0.356 nan 8.370 nan 0.000 0.513 181 Y N 1.285 121.665 120.300 0.133 0.000 2.397 181 Y HA 0.165 4.715 4.550 -0.000 0.000 0.335 181 Y C 0.860 176.774 175.900 0.023 0.000 1.213 181 Y CA -0.919 57.210 58.100 0.049 0.000 1.391 181 Y CB 0.321 38.782 38.460 0.002 0.000 1.293 181 Y HN -0.228 nan 8.280 nan 0.000 0.557 182 D N 3.149 123.614 120.400 0.109 0.000 2.412 182 D HA 0.414 5.054 4.640 -0.000 0.000 0.224 182 D C -0.996 175.272 176.300 -0.053 0.000 1.093 182 D CA -0.054 53.954 54.000 0.013 0.000 0.850 182 D CB 0.001 40.785 40.800 -0.028 0.000 1.046 182 D HN 0.313 nan 8.370 nan 0.000 0.507 183 I N 2.875 123.436 120.570 -0.014 0.000 2.569 183 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 183 I C -0.158 175.986 176.117 0.046 0.000 1.088 183 I CA -1.038 60.236 61.300 -0.043 0.000 1.047 183 I CB 1.995 39.836 38.000 -0.266 0.000 1.237 183 I HN 0.180 nan 8.210 nan 0.000 0.421 184 Q N 3.110 122.974 119.800 0.107 0.000 2.368 184 Q HA 0.106 4.446 4.340 -0.000 0.000 0.237 184 Q C 0.558 176.536 176.000 -0.036 0.000 0.987 184 Q CA -0.306 55.515 55.803 0.029 0.000 0.896 184 Q CB 0.784 29.528 28.738 0.009 0.000 1.241 184 Q HN 0.403 nan 8.270 nan 0.000 0.485 185 D N 1.141 121.499 120.400 -0.069 0.000 2.248 185 D HA -0.283 4.357 4.640 -0.000 0.000 0.189 185 D C 1.675 177.902 176.300 -0.121 0.000 1.011 185 D CA 2.141 56.099 54.000 -0.071 0.000 0.868 185 D CB -0.113 40.639 40.800 -0.079 0.000 0.931 185 D HN 0.693 nan 8.370 nan 0.000 0.449 186 R N -0.275 120.038 120.500 -0.312 0.000 2.189 186 R HA -0.043 4.297 4.340 -0.000 0.000 0.218 186 R C 1.534 177.590 176.300 -0.406 0.000 1.074 186 R CA 0.984 56.831 56.100 -0.422 0.000 0.991 186 R CB -0.429 29.512 30.300 -0.599 0.000 0.883 186 R HN 0.207 nan 8.270 nan 0.000 0.457 187 F N 0.283 120.250 119.950 0.027 0.000 2.731 187 F HA 0.387 4.914 4.527 -0.000 0.000 0.298 187 F C 2.253 178.127 175.800 0.123 0.000 1.106 187 F CA -0.621 57.404 58.000 0.042 0.000 1.329 187 F CB -0.090 38.911 39.000 0.002 0.000 1.100 187 F HN -0.137 nan 8.300 nan 0.000 0.592 188 R N 1.031 121.671 120.500 0.233 0.000 2.120 188 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 188 R C 2.465 179.022 176.300 0.428 0.000 1.123 188 R CA 1.404 57.697 56.100 0.322 0.000 0.975 188 R CB -0.844 29.619 30.300 0.272 0.000 0.866 188 R HN 0.336 nan 8.270 nan 0.000 0.446 189 G N 0.331 109.304 108.800 0.288 0.000 2.476 189 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 189 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 189 G C 0.909 175.972 174.900 0.271 0.000 1.164 189 G CA 1.257 46.505 45.100 0.246 0.000 0.768 189 G HN 0.363 nan 8.290 nan 0.000 0.560 190 D N -0.217 120.340 120.400 0.260 0.000 2.224 190 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 190 D C 2.063 178.505 176.300 0.236 0.000 0.965 190 D CA 0.430 54.544 54.000 0.190 0.000 0.852 190 D CB -0.188 40.664 40.800 0.085 0.000 0.947 190 D HN 0.494 nan 8.370 nan 0.000 0.494 191 W N 2.058 123.415 121.300 0.094 0.000 2.374 191 W HA -0.119 4.541 4.660 -0.000 0.000 0.288 191 W C 1.767 178.316 176.519 0.049 0.000 1.218 191 W CA 1.333 58.652 57.345 -0.044 0.000 1.245 191 W CB -0.338 28.840 29.460 -0.470 0.000 1.126 191 W HN 0.120 nan 8.180 nan 0.000 0.545 192 D N -1.558 119.165 120.400 0.537 0.000 2.346 192 D HA -0.018 4.622 4.640 -0.000 0.000 0.206 192 D C 0.888 177.370 176.300 0.302 0.000 1.001 192 D CA 0.365 54.687 54.000 0.536 0.000 0.871 192 D CB -0.300 40.869 40.800 0.615 0.000 0.943 192 D HN -0.133 nan 8.370 nan 0.000 0.518 196 A N -0.444 122.633 122.820 0.428 0.000 2.067 196 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 196 A C 1.727 179.505 177.584 0.324 0.000 1.158 196 A CA 0.829 53.083 52.037 0.362 0.000 0.661 196 A CB -0.753 18.262 19.000 0.024 0.000 0.801 196 A HN 0.524 nan 8.150 nan 0.000 0.452 197 W N 0.154 121.767 121.300 0.521 0.000 2.392 197 W HA -0.069 4.591 4.660 -0.000 0.000 0.279 197 W C 2.248 178.905 176.519 0.230 0.000 1.225 197 W CA 0.932 58.515 57.345 0.397 0.000 1.233 197 W CB -0.218 29.425 29.460 0.306 0.000 1.122 197 W HN 0.224 nan 8.180 nan 0.000 0.561 198 S N 0.376 116.305 115.700 0.382 0.000 2.561 198 S HA 0.091 4.561 4.470 -0.000 0.000 0.225 198 S C 0.810 175.433 174.600 0.037 0.000 0.977 198 S CA 0.147 58.476 58.200 0.214 0.000 0.926 198 S CB -0.322 63.009 63.200 0.218 0.000 0.769 198 S HN 0.003 nan 8.310 nan 0.000 0.533 199 L N 2.513 123.650 121.223 -0.143 0.000 2.439 199 L HA 0.274 4.614 4.340 -0.000 0.000 0.269 199 L C 0.649 177.268 176.870 -0.418 0.000 1.179 199 L CA -0.138 54.374 54.840 -0.547 0.000 0.828 199 L CB 0.705 41.968 42.059 -1.326 0.000 1.106 199 L HN 0.162 nan 8.230 nan 0.000 0.467 200 T N -0.641 113.728 114.554 -0.308 0.000 2.909 200 T HA 0.520 4.870 4.350 -0.000 0.000 0.299 200 T C -0.925 173.753 174.700 -0.036 0.000 1.073 200 T CA -0.758 61.293 62.100 -0.081 0.000 0.999 200 T CB 1.718 70.577 68.868 -0.015 0.000 1.098 200 T HN 0.590 nan 8.240 nan 0.000 0.477 201 C N 1.935 121.320 119.300 0.142 0.000 2.712 201 C HA 0.875 5.335 4.460 -0.000 0.000 0.308 201 C C -1.034 174.100 174.990 0.240 0.000 1.201 201 C CA -0.557 58.584 59.018 0.204 0.000 1.554 201 C CB 1.303 29.260 27.740 0.362 0.000 2.117 201 C HN 1.174 nan 8.230 nan 0.000 0.480 202 K N 3.562 123.998 120.400 0.061 0.000 2.507 202 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 202 K C -1.519 174.906 176.600 -0.292 0.000 0.943 202 K CA -0.230 56.002 56.287 -0.091 0.000 0.794 202 K CB 1.237 33.714 32.500 -0.039 0.000 1.188 202 K HN 0.763 nan 8.250 nan 0.000 0.428 203 N N 2.580 120.907 118.700 -0.622 0.000 2.346 203 N HA 0.126 4.866 4.740 -0.000 0.000 0.289 203 N C 0.026 175.332 175.510 -0.340 0.000 1.027 203 N CA -0.463 52.262 53.050 -0.541 0.000 0.864 203 N CB 1.435 39.412 38.487 -0.849 0.000 1.370 203 N HN 0.702 nan 8.380 nan 0.000 0.481 204 E N 1.511 121.597 120.200 -0.190 0.000 2.290 204 E HA 0.110 4.460 4.350 -0.000 0.000 0.199 204 E C -0.487 176.059 176.600 -0.091 0.000 0.912 204 E CA 0.032 56.362 56.400 -0.117 0.000 0.924 204 E CB 0.054 29.707 29.700 -0.077 0.000 0.901 204 E HN 0.469 nan 8.360 nan 0.000 0.487 205 E N 2.700 122.848 120.200 -0.086 0.000 2.292 205 E HA -0.000 4.349 4.350 -0.000 0.000 0.265 205 E C -0.377 176.184 176.600 -0.064 0.000 1.093 205 E CA 0.218 56.581 56.400 -0.062 0.000 0.922 205 E CB 0.558 30.227 29.700 -0.051 0.000 1.001 205 E HN 0.244 nan 8.360 nan 0.000 0.444 206 E N 2.852 123.024 120.200 -0.048 0.000 2.415 206 E HA -0.003 4.347 4.350 -0.000 0.000 0.263 206 E C -0.358 176.225 176.600 -0.028 0.000 0.995 206 E CA 0.473 56.849 56.400 -0.040 0.000 0.915 206 E CB 0.768 30.453 29.700 -0.024 0.000 0.951 206 E HN 0.310 nan 8.360 nan 0.000 0.449 207 T N 2.215 116.754 114.554 -0.025 0.000 2.804 207 T HA 0.542 4.892 4.350 -0.000 0.000 0.290 207 T C -1.550 173.154 174.700 0.006 0.000 1.099 207 T CA -0.615 61.480 62.100 -0.008 0.000 1.011 207 T CB 1.636 70.499 68.868 -0.009 0.000 1.291 207 T HN 0.231 nan 8.240 nan 0.000 0.523 208 V N 1.613 121.535 119.914 0.014 0.000 2.789 208 V HA 0.865 4.985 4.120 -0.000 0.000 0.311 208 V C -0.727 175.382 176.094 0.025 0.000 1.073 208 V CA -0.740 61.580 62.300 0.032 0.000 0.921 208 V CB 2.195 34.034 31.823 0.027 0.000 1.009 208 V HN 0.923 nan 8.190 nan 0.000 0.426 209 R N 2.470 123.011 120.500 0.069 0.000 2.740 209 R HA 0.854 5.194 4.340 -0.000 0.000 0.273 209 R C -0.878 175.419 176.300 -0.005 0.000 0.998 209 R CA -0.023 56.082 56.100 0.007 0.000 0.900 209 R CB 2.054 32.396 30.300 0.070 0.000 1.223 209 R HN 0.903 nan 8.270 nan 0.000 0.466 210 A N 2.597 125.256 122.820 -0.269 0.000 2.301 210 A HA 0.679 4.999 4.320 -0.000 0.000 0.312 210 A C -1.475 175.738 177.584 -0.618 0.000 1.182 210 A CA -0.184 51.690 52.037 -0.271 0.000 0.826 210 A CB 0.376 19.086 19.000 -0.482 0.000 1.134 210 A HN 0.605 nan 8.150 nan 0.000 0.501 211 Y N 0.822 121.111 120.300 -0.018 0.000 2.433 211 Y HA 0.392 4.942 4.550 -0.000 0.000 0.337 211 Y C 0.678 176.632 175.900 0.090 0.000 1.026 211 Y CA -0.452 57.620 58.100 -0.048 0.000 1.037 211 Y CB 2.261 40.744 38.460 0.039 0.000 1.245 211 Y HN 0.809 nan 8.280 nan 0.000 0.443 215 N N 0.436 119.240 118.700 0.173 0.000 2.443 215 N HA 0.570 5.310 4.740 -0.000 0.000 0.295 215 N C -0.137 175.626 175.510 0.422 0.000 1.076 215 N CA -0.494 52.686 53.050 0.216 0.000 0.919 215 N CB 0.562 39.158 38.487 0.182 0.000 1.176 215 N HN 0.410 nan 8.380 nan 0.000 0.487 216 Y N 0.999 121.335 120.300 0.060 0.000 2.550 216 Y HA 0.236 4.786 4.550 0.000 0.000 0.343 216 Y C -1.631 174.227 175.900 -0.071 0.000 1.245 216 Y CA -1.769 56.334 58.100 0.004 0.000 1.462 216 Y CB 0.162 38.611 38.460 -0.020 0.000 1.340 216 Y HN 0.550 nan 8.280 nan 0.000 0.604 217 P HA -0.252 nan 4.420 nan 0.000 0.218 217 P C 1.414 178.377 177.300 -0.561 0.000 1.146 217 P CA 2.442 64.987 63.100 -0.924 0.000 0.813 217 P CB -0.085 30.997 31.700 -1.030 0.000 0.778 218 A N -0.667 121.686 122.820 -0.778 0.000 2.024 218 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 218 A C 1.402 178.712 177.584 -0.458 0.000 1.164 218 A CA 1.308 52.918 52.037 -0.712 0.000 0.643 218 A CB -0.739 17.635 19.000 -1.043 0.000 0.806 218 A HN 0.059 nan 8.150 nan 0.000 0.451 219 E N -0.204 119.773 120.200 -0.371 0.000 2.046 219 E HA 0.417 4.767 4.350 -0.000 0.000 0.279 219 E C 0.564 177.173 176.600 0.015 0.000 0.989 219 E CA 0.251 56.604 56.400 -0.078 0.000 0.798 219 E CB 0.969 30.711 29.700 0.071 0.000 1.086 219 E HN 0.276 nan 8.360 nan 0.000 0.399 220 G N 3.210 111.997 108.800 -0.022 0.000 3.079 220 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.233 220 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.233 220 G C 1.048 175.886 174.900 -0.102 0.000 1.062 220 G CA -0.158 44.948 45.100 0.011 0.000 0.809 220 G HN 0.430 nan 8.290 nan 0.000 0.535 221 N N 0.115 118.752 118.700 -0.105 0.000 2.305 221 N HA 0.055 4.795 4.740 -0.000 0.000 0.179 221 N C -0.176 175.244 175.510 -0.150 0.000 1.019 221 N CA 0.277 53.241 53.050 -0.144 0.000 0.869 221 N CB 0.231 38.655 38.487 -0.105 0.000 1.000 221 N HN 0.094 nan 8.380 nan 0.000 0.431 222 I N 2.838 123.345 120.570 -0.105 0.000 2.330 222 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 222 I C -0.563 175.497 176.117 -0.095 0.000 1.025 222 I CA -0.431 60.807 61.300 -0.103 0.000 1.197 222 I CB 1.287 39.244 38.000 -0.071 0.000 1.358 222 I HN -0.006 nan 8.210 nan 0.000 0.467 223 I N 5.192 125.676 120.570 -0.143 0.000 2.396 223 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 223 I C 0.466 176.513 176.117 -0.118 0.000 0.999 223 I CA -0.347 60.870 61.300 -0.139 0.000 1.310 223 I CB 1.108 38.988 38.000 -0.199 0.000 1.404 223 I HN 0.435 nan 8.210 nan 0.000 0.496 224 T N 7.258 121.784 114.554 -0.048 0.000 2.779 224 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 224 T C 0.040 174.780 174.700 0.068 0.000 0.987 224 T CA -0.452 61.649 62.100 0.002 0.000 0.966 224 T CB 1.256 70.154 68.868 0.051 0.000 0.933 224 T HN 0.259 nan 8.240 nan 0.000 0.442 225 L N 3.351 124.632 121.223 0.098 0.000 2.333 225 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 225 L C -0.280 176.720 176.870 0.217 0.000 1.010 225 L CA -1.160 53.793 54.840 0.187 0.000 0.818 225 L CB 1.683 43.883 42.059 0.235 0.000 1.306 225 L HN 0.488 nan 8.230 nan 0.000 0.430 226 N N 1.785 120.643 118.700 0.263 0.000 2.558 226 N HA 0.354 5.094 4.740 -0.000 0.000 0.242 226 N C -1.023 174.634 175.510 0.246 0.000 0.979 226 N CA -0.200 52.999 53.050 0.249 0.000 0.931 226 N CB 1.902 40.619 38.487 0.383 0.000 1.122 226 N HN 0.130 nan 8.380 nan 0.000 0.508 227 V N 2.178 122.179 119.914 0.145 0.000 2.417 227 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 227 V C 0.573 176.832 176.094 0.275 0.000 1.024 227 V CA -0.934 61.475 62.300 0.182 0.000 0.861 227 V CB 1.665 33.460 31.823 -0.045 0.000 0.985 227 V HN 0.493 nan 8.190 nan 0.000 0.436 228 R N 4.005 124.681 120.500 0.294 0.000 2.457 228 R HA 0.578 4.918 4.340 -0.000 0.000 0.284 228 R C -0.592 175.776 176.300 0.114 0.000 1.024 228 R CA -0.708 55.541 56.100 0.250 0.000 1.025 228 R CB 1.313 31.744 30.300 0.218 0.000 1.063 228 R HN 0.641 nan 8.270 nan 0.000 0.493 229 I N 3.671 124.164 120.570 -0.129 0.000 2.379 229 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 229 I C -0.401 175.545 176.117 -0.284 0.000 1.063 229 I CA 0.193 61.184 61.300 -0.516 0.000 1.351 229 I CB 0.988 38.324 38.000 -1.108 0.000 1.410 229 I HN 0.748 nan 8.210 nan 0.000 0.505 230 A N 6.327 129.046 122.820 -0.168 0.000 2.805 230 A HA 0.393 4.713 4.320 -0.000 0.000 0.301 230 A C 0.640 178.128 177.584 -0.160 0.000 1.557 230 A CA -0.091 51.876 52.037 -0.117 0.000 1.254 230 A CB -1.287 17.688 19.000 -0.042 0.000 1.114 230 A HN 0.787 nan 8.150 nan 0.000 0.553 231 T N 0.964 115.367 114.554 -0.252 0.000 2.899 231 T HA 0.511 4.861 4.350 -0.000 0.000 0.295 231 T C -2.318 172.246 174.700 -0.227 0.000 1.033 231 T CA -1.487 60.397 62.100 -0.359 0.000 1.084 231 T CB 0.393 68.946 68.868 -0.525 0.000 0.979 231 T HN 0.337 nan 8.240 nan 0.000 0.532 232 P HA 0.256 nan 4.420 nan 0.000 0.271 232 P C -2.509 174.881 177.300 0.150 0.000 1.238 232 P CA -1.223 61.836 63.100 -0.069 0.000 0.794 232 P CB -0.836 30.801 31.700 -0.105 0.000 0.959 233 P HA 0.102 nan 4.420 nan 0.000 0.268 233 P C -0.558 176.879 177.300 0.227 0.000 1.204 233 P CA 0.188 63.379 63.100 0.152 0.000 0.768 233 P CB 0.145 31.887 31.700 0.070 0.000 0.842 234 F N 2.253 122.242 119.950 0.065 0.000 2.380 234 F HA 0.288 4.815 4.527 -0.000 0.000 0.325 234 F C 0.681 176.450 175.800 -0.051 0.000 1.136 234 F CA 0.315 58.284 58.000 -0.053 0.000 1.171 234 F CB 0.829 39.713 39.000 -0.194 0.000 1.230 234 F HN 0.190 nan 8.300 nan 0.000 0.554 235 D N 3.773 123.868 120.400 -0.509 0.000 2.375 235 D HA 0.202 4.842 4.640 -0.000 0.000 0.259 235 D C 0.739 176.944 176.300 -0.158 0.000 1.235 235 D CA -0.358 53.489 54.000 -0.256 0.000 0.924 235 D CB 0.561 41.184 40.800 -0.295 0.000 1.143 235 D HN 0.438 nan 8.370 nan 0.000 0.529 236 R N 1.956 122.498 120.500 0.070 0.000 2.133 236 R HA -0.181 4.159 4.340 -0.000 0.000 0.247 236 R C 1.587 177.903 176.300 0.026 0.000 1.151 236 R CA 1.418 57.582 56.100 0.108 0.000 0.971 236 R CB -0.778 29.572 30.300 0.083 0.000 0.866 236 R HN 0.416 nan 8.270 nan 0.000 0.447 237 A N 0.753 123.561 122.820 -0.019 0.000 1.898 237 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 237 A C 2.245 179.805 177.584 -0.039 0.000 1.183 237 A CA 1.432 53.456 52.037 -0.023 0.000 0.622 237 A CB -0.246 18.738 19.000 -0.025 0.000 0.824 237 A HN 0.352 nan 8.150 nan 0.000 0.444 238 A N -2.225 120.547 122.820 -0.080 0.000 2.115 238 A HA 0.291 4.611 4.320 -0.000 0.000 0.211 238 A C 1.056 178.567 177.584 -0.121 0.000 1.169 238 A CA 1.107 53.090 52.037 -0.090 0.000 0.787 238 A CB -0.139 18.800 19.000 -0.103 0.000 0.858 238 A HN 0.639 nan 8.150 nan 0.000 0.474 239 N N -1.452 117.137 118.700 -0.185 0.000 2.979 239 N HA -0.156 4.584 4.740 -0.000 0.000 0.234 239 N C 0.104 175.410 175.510 -0.339 0.000 0.938 239 N CA 1.623 54.604 53.050 -0.115 0.000 0.961 239 N CB -1.484 37.019 38.487 0.027 0.000 1.089 239 N HN 0.807 nan 8.380 nan 0.000 0.576 240 K N -1.155 118.895 120.400 -0.584 0.000 2.450 240 K HA 0.498 4.818 4.320 -0.000 0.000 0.248 240 K C 0.130 175.977 176.600 -1.255 0.000 1.056 240 K CA -0.858 54.983 56.287 -0.743 0.000 0.974 240 K CB 0.245 32.578 32.500 -0.277 0.000 1.334 240 K HN 0.047 nan 8.250 nan 0.000 0.516 241 W N 1.241 122.208 121.300 -0.554 0.000 2.160 241 W HA 0.055 4.715 4.660 0.000 0.000 0.352 241 W C 0.516 176.843 176.519 -0.320 0.000 1.288 241 W CA -0.261 56.850 57.345 -0.391 0.000 1.279 241 W CB 0.158 29.502 29.460 -0.194 0.000 1.181 241 W HN 0.494 nan 8.180 nan 0.000 0.593 242 K N 2.149 122.560 120.400 0.018 0.000 2.349 242 K HA 0.443 4.763 4.320 -0.000 0.000 0.289 242 K C 0.048 176.640 176.600 -0.013 0.000 1.064 242 K CA -0.285 55.980 56.287 -0.036 0.000 0.947 242 K CB 0.315 32.804 32.500 -0.018 0.000 1.007 242 K HN 0.510 nan 8.250 nan 0.000 0.478 243 A N 3.768 126.570 122.820 -0.031 0.000 2.565 243 A HA 0.345 4.665 4.320 -0.000 0.000 0.237 243 A C 1.357 178.929 177.584 -0.021 0.000 1.053 243 A CA 0.742 52.767 52.037 -0.021 0.000 0.755 243 A CB -0.767 18.217 19.000 -0.027 0.000 0.980 243 A HN 1.316 nan 8.150 nan 0.000 0.506 244 G N 1.364 110.150 108.800 -0.022 0.000 2.184 244 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 244 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 244 G C 0.177 175.057 174.900 -0.033 0.000 0.975 244 G CA 0.478 45.562 45.100 -0.027 0.000 0.642 244 G HN 0.863 nan 8.290 nan 0.000 0.536 245 I N 2.135 122.684 120.570 -0.035 0.000 2.301 245 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 245 I C 0.919 176.991 176.117 -0.074 0.000 1.046 245 I CA -0.626 60.648 61.300 -0.043 0.000 1.282 245 I CB 0.921 38.904 38.000 -0.028 0.000 1.409 245 I HN 0.306 nan 8.210 nan 0.000 0.484 246 K N 7.452 127.810 120.400 -0.070 0.000 2.237 246 K HA 0.541 4.861 4.320 -0.000 0.000 0.270 246 K C -2.652 173.890 176.600 -0.097 0.000 1.015 246 K CA -1.497 54.737 56.287 -0.088 0.000 0.949 246 K CB 0.155 32.622 32.500 -0.055 0.000 0.976 246 K HN 0.140 nan 8.250 nan 0.000 0.472 247 P HA 0.065 nan 4.420 nan 0.000 0.273 247 P C -0.188 177.105 177.300 -0.012 0.000 1.250 247 P CA -0.427 62.600 63.100 -0.122 0.000 0.793 247 P CB 0.335 31.946 31.700 -0.149 0.000 1.011 248 G N 0.628 109.425 108.800 -0.004 0.000 2.254 248 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.253 248 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.253 248 G C 0.981 175.950 174.900 0.115 0.000 1.246 248 G CA -0.181 44.940 45.100 0.035 0.000 0.946 248 G HN 0.409 nan 8.290 nan 0.000 0.474 249 I N 2.196 122.841 120.570 0.125 0.000 2.113 249 I HA -0.211 3.959 4.170 -0.000 0.000 0.238 249 I C 2.955 179.253 176.117 0.301 0.000 1.070 249 I CA 1.874 63.304 61.300 0.218 0.000 1.332 249 I CB -0.181 37.887 38.000 0.113 0.000 1.044 249 I HN 0.574 nan 8.210 nan 0.000 0.402 250 S N 0.106 115.934 115.700 0.212 0.000 2.356 250 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 250 S C 2.281 177.008 174.600 0.212 0.000 1.032 250 S CA 1.903 60.244 58.200 0.236 0.000 1.005 250 S CB -0.414 62.943 63.200 0.262 0.000 0.867 250 S HN 0.593 nan 8.310 nan 0.000 0.449 251 S N 0.864 116.672 115.700 0.180 0.000 2.368 251 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 251 S C 2.057 176.674 174.600 0.029 0.000 1.029 251 S CA 1.405 59.661 58.200 0.094 0.000 0.988 251 S CB -0.923 62.305 63.200 0.047 0.000 0.838 251 S HN 0.487 nan 8.310 nan 0.000 0.462 252 S N 0.977 116.722 115.700 0.075 0.000 2.383 252 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 252 S C 1.528 176.144 174.600 0.028 0.000 1.030 252 S CA 1.504 59.771 58.200 0.112 0.000 1.002 252 S CB -0.649 62.747 63.200 0.328 0.000 0.829 252 S HN 0.695 nan 8.310 nan 0.000 0.467 253 Y N 2.090 122.262 120.300 -0.213 0.000 2.109 253 Y HA -0.081 4.469 4.550 -0.000 0.000 0.285 253 Y C 1.987 177.728 175.900 -0.265 0.000 1.131 253 Y CA 1.227 59.043 58.100 -0.473 0.000 1.121 253 Y CB -0.523 37.681 38.460 -0.426 0.000 0.987 253 Y HN 0.126 nan 8.280 nan 0.000 0.495 254 I N -0.637 119.851 120.570 -0.137 0.000 2.145 254 I HA -0.388 3.782 4.170 -0.000 0.000 0.244 254 I C 2.064 177.906 176.117 -0.458 0.000 1.075 254 I CA 1.692 62.719 61.300 -0.455 0.000 1.332 254 I CB -0.617 37.022 38.000 -0.602 0.000 1.033 254 I HN 0.181 nan 8.210 nan 0.000 0.410 255 F N 1.289 120.933 119.950 -0.510 0.000 2.250 255 F HA -0.231 4.296 4.527 -0.000 0.000 0.301 255 F C 2.863 178.372 175.800 -0.484 0.000 1.077 255 F CA 1.692 59.306 58.000 -0.643 0.000 1.348 255 F CB -0.602 37.765 39.000 -1.054 0.000 1.040 255 F HN 0.179 nan 8.300 nan 0.000 0.509 256 S N -0.649 114.990 115.700 -0.102 0.000 2.470 256 S HA 0.053 4.523 4.470 -0.000 0.000 0.225 256 S C 0.812 175.316 174.600 -0.161 0.000 1.006 256 S CA -0.047 58.161 58.200 0.014 0.000 0.934 256 S CB -0.766 62.397 63.200 -0.063 0.000 0.778 256 S HN 0.140 nan 8.310 nan 0.000 0.517 257 L N 1.973 123.016 121.223 -0.301 0.000 2.456 257 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 257 L C 0.324 177.138 176.870 -0.094 0.000 1.189 257 L CA 0.188 54.900 54.840 -0.214 0.000 0.846 257 L CB 0.285 42.233 42.059 -0.185 0.000 1.111 257 L HN 0.203 nan 8.230 nan 0.000 0.475 258 K N 2.822 123.193 120.400 -0.048 0.000 2.281 258 K HA 0.474 4.794 4.320 -0.000 0.000 0.242 258 K C -2.507 174.085 176.600 -0.013 0.000 0.971 258 K CA -1.988 54.281 56.287 -0.030 0.000 0.834 258 K CB 1.532 34.016 32.500 -0.026 0.000 1.181 258 K HN 0.230 nan 8.250 nan 0.000 0.435 259 P HA -0.036 nan 4.420 nan 0.000 0.264 259 P C 0.495 177.785 177.300 -0.016 0.000 1.193 259 P CA 0.897 63.983 63.100 -0.024 0.000 0.763 259 P CB 0.509 32.191 31.700 -0.030 0.000 0.810 260 G N 2.308 111.099 108.800 -0.014 0.000 2.339 260 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.209 260 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.209 260 G C 0.136 175.042 174.900 0.010 0.000 1.015 260 G CA -0.377 44.720 45.100 -0.004 0.000 0.635 260 G HN 0.489 nan 8.290 nan 0.000 0.499 261 D N 1.568 121.978 120.400 0.017 0.000 2.390 261 D HA 0.411 5.051 4.640 -0.000 0.000 0.236 261 D C 0.576 176.911 176.300 0.058 0.000 1.189 261 D CA 0.543 54.566 54.000 0.039 0.000 0.887 261 D CB 0.533 41.354 40.800 0.035 0.000 1.198 261 D HN 0.214 nan 8.370 nan 0.000 0.444 262 K N 0.339 120.790 120.400 0.086 0.000 2.203 262 K HA 0.639 4.959 4.320 -0.000 0.000 0.251 262 K C -0.503 176.188 176.600 0.153 0.000 0.944 262 K CA -0.807 55.539 56.287 0.098 0.000 0.829 262 K CB 2.669 35.221 32.500 0.086 0.000 1.125 262 K HN 0.178 nan 8.250 nan 0.000 0.430 267 G N 0.505 109.425 108.800 0.199 0.000 2.324 267 G HA2 0.550 4.510 3.960 -0.000 0.000 0.293 267 G HA3 0.550 4.510 3.960 -0.000 0.000 0.293 267 G C -3.675 171.167 174.900 -0.097 0.000 1.297 267 G CA -0.206 44.837 45.100 -0.094 0.000 0.853 267 G HN 0.792 nan 8.290 nan 0.000 0.535 268 P HA 0.672 nan 4.420 nan 0.000 0.281 268 P C -1.464 175.469 177.300 -0.611 0.000 1.264 268 P CA -0.346 62.598 63.100 -0.260 0.000 0.824 268 P CB 1.196 32.882 31.700 -0.024 0.000 1.092 269 Y N -1.068 119.008 120.300 -0.373 0.000 2.665 269 Y HA 0.633 5.183 4.550 -0.000 0.000 0.336 269 Y C 0.917 176.509 175.900 -0.514 0.000 1.085 269 Y CA -0.171 57.616 58.100 -0.522 0.000 1.096 269 Y CB 1.654 39.596 38.460 -0.864 0.000 1.301 269 Y HN 0.849 nan 8.280 nan 0.000 0.493 270 G N 1.129 109.913 108.800 -0.026 0.000 2.663 270 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 270 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 270 G C -0.768 174.189 174.900 0.095 0.000 1.246 270 G CA -0.211 45.008 45.100 0.198 0.000 0.795 270 G HN 0.680 nan 8.290 nan 0.000 0.627 271 D N -0.726 119.698 120.400 0.039 0.000 2.520 271 D HA 0.154 4.794 4.640 -0.000 0.000 0.223 271 D C 0.744 176.849 176.300 -0.325 0.000 1.186 271 D CA -0.251 53.663 54.000 -0.143 0.000 0.821 271 D CB 0.088 40.938 40.800 0.083 0.000 1.072 271 D HN 0.367 nan 8.370 nan 0.000 0.518 272 F N 2.290 122.065 119.950 -0.292 0.000 2.613 272 F HA 0.199 4.726 4.527 -0.000 0.000 0.341 272 F C -0.197 175.532 175.800 -0.118 0.000 1.288 272 F CA 0.186 58.143 58.000 -0.072 0.000 1.103 272 F CB -0.389 38.674 39.000 0.104 0.000 1.423 272 F HN -0.065 nan 8.300 nan 0.000 0.651 273 H N 3.866 122.840 119.070 -0.159 0.000 2.670 273 H HA 0.419 4.975 4.556 -0.000 0.000 0.361 273 H C -0.034 175.124 175.328 -0.284 0.000 1.169 273 H CA -1.326 54.601 56.048 -0.202 0.000 1.198 273 H CB 1.648 31.369 29.762 -0.068 0.000 1.700 273 H HN 0.264 nan 8.280 nan 0.000 0.542 274 I N 2.790 123.293 120.570 -0.112 0.000 2.741 274 I HA -0.120 4.050 4.170 -0.000 0.000 0.288 274 I C 0.126 176.181 176.117 -0.104 0.000 1.192 274 I CA 0.244 61.428 61.300 -0.193 0.000 1.426 274 I CB 0.200 38.115 38.000 -0.142 0.000 1.367 274 I HN 0.356 nan 8.210 nan 0.000 0.563 275 Q N 5.171 124.911 119.800 -0.101 0.000 2.304 275 Q HA 0.089 4.429 4.340 -0.000 0.000 0.260 275 Q C -0.556 175.425 176.000 -0.032 0.000 0.965 275 Q CA -0.104 55.651 55.803 -0.079 0.000 0.898 275 Q CB 0.711 29.371 28.738 -0.131 0.000 1.196 275 Q HN 0.442 nan 8.270 nan 0.000 0.402 276 D N 2.207 122.598 120.400 -0.016 0.000 2.455 276 D HA 0.104 4.744 4.640 -0.000 0.000 0.234 276 D C -0.158 176.145 176.300 0.006 0.000 1.224 276 D CA 0.282 54.275 54.000 -0.012 0.000 0.999 276 D CB 0.242 41.036 40.800 -0.010 0.000 1.072 276 D HN 0.586 nan 8.370 nan 0.000 0.514 277 T N -0.894 113.665 114.554 0.008 0.000 2.612 277 T HA 0.284 4.634 4.350 -0.000 0.000 0.296 277 T C -0.101 174.611 174.700 0.019 0.000 1.148 277 T CA -0.728 61.386 62.100 0.024 0.000 1.077 277 T CB 1.246 70.142 68.868 0.047 0.000 1.591 277 T HN -0.065 nan 8.240 nan 0.000 0.479 278 D N 0.199 120.618 120.400 0.033 0.000 2.469 278 D HA 0.421 5.061 4.640 -0.000 0.000 0.213 278 D C 0.902 177.235 176.300 0.055 0.000 1.135 278 D CA -0.064 53.956 54.000 0.034 0.000 0.834 278 D CB 0.884 41.704 40.800 0.033 0.000 1.009 278 D HN 0.845 nan 8.370 nan 0.000 0.507 279 A N 1.072 123.931 122.820 0.065 0.000 2.448 279 A HA 0.056 4.376 4.320 -0.000 0.000 0.239 279 A C 0.850 178.489 177.584 0.092 0.000 1.080 279 A CA -0.028 52.056 52.037 0.080 0.000 0.779 279 A CB 0.747 19.796 19.000 0.082 0.000 1.026 279 A HN 0.106 nan 8.150 nan 0.000 0.499 283 Y N 4.714 125.336 120.300 0.536 0.000 2.319 283 Y HA 0.632 5.182 4.550 -0.000 0.000 0.328 283 Y C 0.646 176.974 175.900 0.714 0.000 1.133 283 Y CA 0.065 58.508 58.100 0.573 0.000 1.265 283 Y CB 1.152 39.810 38.460 0.330 0.000 1.218 283 Y HN 0.373 nan 8.280 nan 0.000 0.508 284 I N 3.160 124.166 120.570 0.727 0.000 2.439 284 I HA 0.563 4.733 4.170 -0.000 0.000 0.285 284 I C 0.199 176.646 176.117 0.551 0.000 1.021 284 I CA -0.487 61.158 61.300 0.576 0.000 1.091 284 I CB 1.713 39.922 38.000 0.349 0.000 1.242 284 I HN 0.713 nan 8.210 nan 0.000 0.439 285 G N 3.303 112.450 108.800 0.578 0.000 2.519 285 G HA2 0.820 4.780 3.960 -0.000 0.000 0.307 285 G HA3 0.820 4.780 3.960 -0.000 0.000 0.307 285 G C -1.042 173.888 174.900 0.049 0.000 1.266 285 G CA -0.958 44.449 45.100 0.511 0.000 0.970 285 G HN 0.775 nan 8.290 nan 0.000 0.481 286 G N -1.287 107.534 108.800 0.035 0.000 2.719 286 G HA2 0.730 4.690 3.960 -0.000 0.000 0.298 286 G HA3 0.730 4.690 3.960 -0.000 0.000 0.298 286 G C 0.441 175.415 174.900 0.123 0.000 1.411 286 G CA 0.540 45.519 45.100 -0.202 0.000 0.991 286 G HN 1.953 nan 8.290 nan 0.000 0.509 287 G N 0.741 109.666 108.800 0.209 0.000 2.596 287 G HA2 0.106 4.066 3.960 -0.000 0.000 0.295 287 G HA3 0.106 4.066 3.960 -0.000 0.000 0.295 287 G C 1.618 176.856 174.900 0.563 0.000 1.240 287 G CA 1.409 46.750 45.100 0.402 0.000 0.985 287 G HN 2.079 nan 8.290 nan 0.000 0.555 288 A N 0.837 123.948 122.820 0.485 0.000 2.216 288 A HA 0.468 4.788 4.320 -0.000 0.000 0.214 288 A C 2.107 180.041 177.584 0.582 0.000 1.160 288 A CA 1.836 54.205 52.037 0.553 0.000 0.725 288 A CB -1.047 18.263 19.000 0.516 0.000 0.784 288 A HN 2.324 nan 8.150 nan 0.000 0.472 292 P HA 0.034 nan 4.420 nan 0.000 0.222 292 P C 1.272 178.793 177.300 0.369 0.000 1.153 292 P CA 0.810 64.156 63.100 0.410 0.000 0.798 292 P CB -0.003 31.981 31.700 0.474 0.000 0.796 293 L N 0.564 121.977 121.223 0.315 0.000 1.976 293 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 293 L C 3.000 179.803 176.870 -0.113 0.000 1.071 293 L CA 1.716 56.611 54.840 0.091 0.000 0.746 293 L CB -1.844 40.247 42.059 0.053 0.000 0.890 293 L HN -0.093 nan 8.230 nan 0.000 0.432 294 R N -0.416 120.110 120.500 0.043 0.000 2.112 294 R HA -0.270 4.070 4.340 -0.000 0.000 0.242 294 R C 2.158 178.439 176.300 -0.031 0.000 1.137 294 R CA 1.959 58.091 56.100 0.053 0.000 0.944 294 R CB -0.356 29.987 30.300 0.071 0.000 0.857 294 R HN 0.376 nan 8.270 nan 0.000 0.435 295 A N 0.528 123.387 122.820 0.066 0.000 1.883 295 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 295 A C 2.128 179.761 177.584 0.081 0.000 1.186 295 A CA 1.732 53.839 52.037 0.117 0.000 0.624 295 A CB -0.653 18.497 19.000 0.249 0.000 0.822 295 A HN 0.563 nan 8.150 nan 0.000 0.444 296 Q N -0.671 119.156 119.800 0.045 0.000 2.030 296 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 296 Q C 2.131 178.065 176.000 -0.109 0.000 0.986 296 Q CA 1.737 57.529 55.803 -0.018 0.000 0.843 296 Q CB -0.337 28.372 28.738 -0.048 0.000 0.904 296 Q HN 0.750 nan 8.270 nan 0.000 0.420 297 I N 0.532 120.942 120.570 -0.267 0.000 2.163 297 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 297 I C 2.211 178.270 176.117 -0.097 0.000 1.085 297 I CA 0.868 62.038 61.300 -0.216 0.000 1.347 297 I CB -0.254 37.588 38.000 -0.265 0.000 1.044 297 I HN 0.286 nan 8.210 nan 0.000 0.408 298 L N 0.044 121.183 121.223 -0.140 0.000 2.083 298 L HA -0.270 4.070 4.340 -0.000 0.000 0.209 298 L C 2.670 179.505 176.870 -0.058 0.000 1.083 298 L CA 2.023 56.736 54.840 -0.211 0.000 0.752 298 L CB -1.298 40.549 42.059 -0.352 0.000 0.899 298 L HN 0.407 nan 8.230 nan 0.000 0.433 299 H N -0.152 118.898 119.070 -0.034 0.000 2.423 299 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 299 H C 2.204 177.458 175.328 -0.123 0.000 1.075 299 H CA 1.272 57.319 56.048 -0.001 0.000 1.342 299 H CB 0.072 29.802 29.762 -0.053 0.000 1.395 299 H HN 0.177 nan 8.280 nan 0.000 0.530 300 L N -1.224 119.838 121.223 -0.268 0.000 2.027 300 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 300 L C 1.657 178.083 176.870 -0.741 0.000 1.074 300 L CA 1.237 55.765 54.840 -0.519 0.000 0.745 300 L CB -0.262 41.505 42.059 -0.486 0.000 0.898 300 L HN 0.271 nan 8.230 nan 0.000 0.433 301 F N -1.383 118.275 119.950 -0.486 0.000 2.343 301 F HA 0.059 4.586 4.527 -0.000 0.000 0.286 301 F C 2.662 178.196 175.800 -0.445 0.000 1.057 301 F CA 0.224 57.785 58.000 -0.731 0.000 1.365 301 F CB -0.277 38.123 39.000 -1.000 0.000 1.114 301 F HN -0.227 nan 8.300 nan 0.000 0.545 302 R N -0.028 120.401 120.500 -0.117 0.000 2.073 302 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 302 R C 1.920 178.240 176.300 0.032 0.000 1.134 302 R CA 1.971 58.058 56.100 -0.022 0.000 0.952 302 R CB -1.198 29.024 30.300 -0.130 0.000 0.850 302 R HN 0.253 nan 8.270 nan 0.000 0.433 303 T N 1.120 115.657 114.554 -0.028 0.000 2.904 303 T HA 0.142 4.492 4.350 -0.000 0.000 0.243 303 T C 1.960 176.534 174.700 -0.210 0.000 1.024 303 T CA 0.363 62.410 62.100 -0.089 0.000 1.158 303 T CB 0.013 68.819 68.868 -0.103 0.000 0.867 303 T HN 0.050 nan 8.240 nan 0.000 0.429 304 L N 0.525 121.516 121.223 -0.386 0.000 2.313 304 L HA 0.170 4.510 4.340 -0.000 0.000 0.214 304 L C 0.589 177.316 176.870 -0.239 0.000 1.119 304 L CA 0.552 55.184 54.840 -0.347 0.000 0.809 304 L CB -0.400 41.385 42.059 -0.458 0.000 0.933 304 L HN 0.274 nan 8.230 nan 0.000 0.449 305 K N 0.751 121.010 120.400 -0.236 0.000 3.257 305 K HA -0.186 4.134 4.320 -0.000 0.000 0.270 305 K C 0.435 176.951 176.600 -0.139 0.000 0.984 305 K CA 0.422 56.670 56.287 -0.065 0.000 0.739 305 K CB -1.565 31.004 32.500 0.114 0.000 1.351 305 K HN 0.256 nan 8.250 nan 0.000 0.463 306 T N -1.796 112.466 114.554 -0.487 0.000 2.748 306 T HA 0.346 4.696 4.350 -0.000 0.000 0.304 306 T C 1.438 176.023 174.700 -0.193 0.000 1.041 306 T CA 0.550 62.399 62.100 -0.418 0.000 1.033 306 T CB 0.944 69.416 68.868 -0.660 0.000 0.995 306 T HN 0.469 nan 8.240 nan 0.000 0.536 307 G N 1.544 110.291 108.800 -0.089 0.000 3.274 307 G HA2 0.191 4.151 3.960 -0.000 0.000 0.250 307 G HA3 0.191 4.151 3.960 -0.000 0.000 0.250 307 G C 0.349 175.285 174.900 0.060 0.000 1.024 307 G CA -0.340 44.790 45.100 0.050 0.000 0.840 307 G HN 0.644 nan 8.290 nan 0.000 0.522 308 R N 0.608 121.104 120.500 -0.006 0.000 2.784 308 R HA 0.282 4.622 4.340 -0.000 0.000 0.266 308 R C 0.082 176.472 176.300 0.150 0.000 1.044 308 R CA -0.158 55.972 56.100 0.050 0.000 1.151 308 R CB 0.713 31.016 30.300 0.004 0.000 1.037 308 R HN 0.031 nan 8.270 nan 0.000 0.478 309 K N 1.355 121.861 120.400 0.178 0.000 2.297 309 K HA 0.215 4.535 4.320 -0.000 0.000 0.286 309 K C -1.183 175.587 176.600 0.283 0.000 1.053 309 K CA -0.220 56.211 56.287 0.240 0.000 0.940 309 K CB 0.769 33.401 32.500 0.221 0.000 1.019 309 K HN 0.258 nan 8.250 nan 0.000 0.475 310 V N 3.773 123.913 119.914 0.376 0.000 2.623 310 V HA 0.340 4.460 4.120 -0.000 0.000 0.304 310 V C -1.077 175.210 176.094 0.321 0.000 1.054 310 V CA -0.793 61.785 62.300 0.464 0.000 0.882 310 V CB 1.906 34.199 31.823 0.785 0.000 1.002 310 V HN 0.967 nan 8.190 nan 0.000 0.424 311 S N 3.968 119.836 115.700 0.279 0.000 2.548 311 S HA 0.799 5.269 4.470 -0.000 0.000 0.286 311 S C -1.432 173.361 174.600 0.322 0.000 1.098 311 S CA -0.776 57.459 58.200 0.060 0.000 0.930 311 S CB 2.282 65.495 63.200 0.021 0.000 1.070 311 S HN 0.712 nan 8.310 nan 0.000 0.480 312 Y N 1.466 121.688 120.300 -0.130 0.000 2.326 312 Y HA 0.623 5.173 4.550 0.000 0.000 0.329 312 Y C -2.273 173.570 175.900 -0.094 0.000 0.973 312 Y CA -2.173 56.013 58.100 0.142 0.000 1.162 312 Y CB 0.828 39.409 38.460 0.201 0.000 1.147 312 Y HN 0.849 nan 8.280 nan 0.000 0.456 313 W N 7.459 128.825 121.300 0.109 0.000 2.294 313 W HA 0.421 5.081 4.660 -0.000 0.000 0.314 313 W C -1.345 175.081 176.519 -0.154 0.000 1.044 313 W CA -1.025 56.274 57.345 -0.075 0.000 1.284 313 W CB 0.600 30.104 29.460 0.074 0.000 1.231 313 W HN 0.508 nan 8.180 nan 0.000 0.419 314 Y N 2.958 123.051 120.300 -0.345 0.000 2.328 314 Y HA 0.706 5.256 4.550 -0.000 0.000 0.336 314 Y C 0.379 176.241 175.900 -0.064 0.000 0.960 314 Y CA -0.963 56.996 58.100 -0.235 0.000 1.134 314 Y CB 1.167 39.379 38.460 -0.413 0.000 1.166 314 Y HN 0.466 nan 8.280 nan 0.000 0.464 315 G N 3.487 112.013 108.800 -0.456 0.000 2.348 315 G HA2 0.693 4.653 3.960 -0.000 0.000 0.312 315 G HA3 0.693 4.653 3.960 -0.000 0.000 0.312 315 G C -1.353 173.289 174.900 -0.430 0.000 1.126 315 G CA -0.171 44.759 45.100 -0.284 0.000 0.865 315 G HN 0.930 nan 8.290 nan 0.000 0.474 316 A N 2.119 124.842 122.820 -0.161 0.000 2.564 316 A HA 0.746 5.066 4.320 -0.000 0.000 0.288 316 A C 1.067 178.629 177.584 -0.037 0.000 1.164 316 A CA -0.642 51.367 52.037 -0.047 0.000 0.712 316 A CB 1.252 20.327 19.000 0.126 0.000 1.303 316 A HN 0.705 nan 8.150 nan 0.000 0.418 317 R N -0.038 120.471 120.500 0.015 0.000 2.070 317 R HA 0.010 4.350 4.340 -0.000 0.000 0.232 317 R C 0.769 177.025 176.300 -0.073 0.000 1.138 317 R CA 2.252 58.350 56.100 -0.003 0.000 0.936 317 R CB -0.147 30.184 30.300 0.051 0.000 0.839 317 R HN 1.074 nan 8.270 nan 0.000 0.429 318 S N -2.610 113.042 115.700 -0.079 0.000 2.672 318 S HA 0.180 4.650 4.470 -0.000 0.000 0.271 318 S C 0.053 174.562 174.600 -0.153 0.000 1.171 318 S CA -0.859 57.243 58.200 -0.162 0.000 0.817 318 S CB 1.317 64.468 63.200 -0.082 0.000 1.150 318 S HN 0.171 nan 8.310 nan 0.000 0.478 319 K N 0.619 120.902 120.400 -0.196 0.000 2.160 319 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 319 K C 1.621 178.245 176.600 0.040 0.000 1.047 319 K CA 2.009 58.227 56.287 -0.115 0.000 0.930 319 K CB -0.465 32.038 32.500 0.005 0.000 0.720 319 K HN 0.554 nan 8.250 nan 0.000 0.450 320 N N 0.488 119.229 118.700 0.069 0.000 2.459 320 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 320 N C 0.478 176.134 175.510 0.243 0.000 1.046 320 N CA 0.825 53.966 53.050 0.152 0.000 0.904 320 N CB 0.285 38.851 38.487 0.132 0.000 0.964 320 N HN 0.216 nan 8.380 nan 0.000 0.444 321 E N -0.147 120.167 120.200 0.189 0.000 2.481 321 E HA 0.105 4.455 4.350 -0.000 0.000 0.198 321 E C 0.251 177.062 176.600 0.352 0.000 1.027 321 E CA -0.103 56.445 56.400 0.246 0.000 0.900 321 E CB 0.266 30.086 29.700 0.199 0.000 0.993 321 E HN 0.554 nan 8.360 nan 0.000 0.482 322 I N -0.786 119.952 120.570 0.280 0.000 2.440 322 I HA 0.485 4.654 4.170 -0.000 0.000 0.294 322 I C -0.191 176.103 176.117 0.295 0.000 0.995 322 I CA -1.061 60.387 61.300 0.248 0.000 1.306 322 I CB 0.387 38.498 38.000 0.185 0.000 1.407 322 I HN -0.265 nan 8.210 nan 0.000 0.501 323 F N 3.195 123.164 119.950 0.031 0.000 2.613 323 F HA 0.645 5.172 4.527 -0.000 0.000 0.310 323 F C -0.633 175.154 175.800 -0.022 0.000 1.085 323 F CA -1.104 56.843 58.000 -0.089 0.000 0.945 323 F CB 0.726 39.537 39.000 -0.316 0.000 1.298 323 F HN 0.506 nan 8.300 nan 0.000 0.455 324 Y N -0.703 119.694 120.300 0.163 0.000 4.929 324 Y HA -0.253 4.296 4.550 -0.000 0.000 0.252 324 Y C 1.823 177.696 175.900 -0.044 0.000 0.950 324 Y CA 0.568 58.667 58.100 -0.003 0.000 1.935 324 Y CB -2.138 36.280 38.460 -0.069 0.000 1.440 324 Y HN 0.896 nan 8.280 nan 0.000 0.567 325 E N 0.745 121.065 120.200 0.200 0.000 2.097 325 E HA -0.311 4.039 4.350 -0.000 0.000 0.196 325 E C 1.937 178.594 176.600 0.096 0.000 1.000 325 E CA 1.861 58.384 56.400 0.205 0.000 0.804 325 E CB 0.041 29.907 29.700 0.278 0.000 0.740 325 E HN 0.538 nan 8.360 nan 0.000 0.454 326 E N 0.848 121.085 120.200 0.061 0.000 2.072 326 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 326 E C 1.454 177.995 176.600 -0.097 0.000 0.985 326 E CA 1.769 58.175 56.400 0.011 0.000 0.801 326 E CB -0.204 29.507 29.700 0.018 0.000 0.750 326 E HN 0.304 nan 8.360 nan 0.000 0.452 327 D N -0.543 119.723 120.400 -0.223 0.000 2.149 327 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 327 D C 1.477 177.477 176.300 -0.501 0.000 1.001 327 D CA 1.283 55.018 54.000 -0.442 0.000 0.849 327 D CB -0.320 40.047 40.800 -0.721 0.000 0.939 327 D HN 0.283 nan 8.370 nan 0.000 0.449 328 F N 0.378 120.152 119.950 -0.294 0.000 2.234 328 F HA 0.058 4.585 4.527 -0.000 0.000 0.296 328 F C 2.324 178.076 175.800 -0.080 0.000 1.089 328 F CA 0.425 58.243 58.000 -0.302 0.000 1.343 328 F CB -0.191 38.354 39.000 -0.758 0.000 1.040 328 F HN -0.178 nan 8.300 nan 0.000 0.498 329 R N 0.812 121.376 120.500 0.106 0.000 2.096 329 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 329 R C 1.953 178.289 176.300 0.059 0.000 1.127 329 R CA 1.155 57.322 56.100 0.112 0.000 0.968 329 R CB -1.008 29.347 30.300 0.091 0.000 0.861 329 R HN 0.372 nan 8.270 nan 0.000 0.440 330 E N 0.347 120.545 120.200 -0.004 0.000 2.160 330 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 330 E C 1.944 178.540 176.600 -0.007 0.000 0.991 330 E CA 1.013 57.397 56.400 -0.026 0.000 0.810 330 E CB -0.077 29.577 29.700 -0.077 0.000 0.742 330 E HN 0.310 nan 8.360 nan 0.000 0.466 331 I N 0.437 120.991 120.570 -0.027 0.000 2.584 331 I HA -0.160 4.010 4.170 -0.000 0.000 0.255 331 I C 2.061 178.254 176.117 0.128 0.000 1.145 331 I CA 0.733 62.013 61.300 -0.033 0.000 1.462 331 I CB -0.109 37.609 38.000 -0.469 0.000 1.102 331 I HN 0.067 nan 8.210 nan 0.000 0.433 332 E N 0.859 121.195 120.200 0.226 0.000 2.153 332 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 332 E C 2.238 178.909 176.600 0.120 0.000 0.988 332 E CA 0.875 57.415 56.400 0.233 0.000 0.811 332 E CB 0.029 29.826 29.700 0.162 0.000 0.746 332 E HN 0.373 nan 8.360 nan 0.000 0.466 333 R N 0.201 120.745 120.500 0.073 0.000 2.189 333 R HA -0.078 4.262 4.340 -0.000 0.000 0.218 333 R C 1.993 178.285 176.300 -0.013 0.000 1.074 333 R CA 0.920 57.035 56.100 0.024 0.000 0.991 333 R CB 0.129 30.434 30.300 0.007 0.000 0.883 333 R HN 0.174 nan 8.270 nan 0.000 0.457 334 E N -0.920 119.265 120.200 -0.026 0.000 2.485 334 E HA 0.060 4.410 4.350 -0.000 0.000 0.213 334 E C -0.747 175.619 176.600 -0.391 0.000 0.923 334 E CA -0.036 56.242 56.400 -0.202 0.000 1.054 334 E CB 0.618 30.166 29.700 -0.255 0.000 1.077 334 E HN 0.009 nan 8.360 nan 0.000 0.509 335 F N 0.747 120.721 119.950 0.039 0.000 2.434 335 F HA 0.360 4.887 4.527 -0.000 0.000 0.355 335 F C -2.032 173.837 175.800 0.115 0.000 1.115 335 F CA -2.366 55.697 58.000 0.106 0.000 1.010 335 F CB 1.878 40.971 39.000 0.155 0.000 1.234 335 F HN -0.088 nan 8.300 nan 0.000 0.439 336 P HA -0.127 nan 4.420 nan 0.000 0.223 336 P C 1.006 178.436 177.300 0.215 0.000 1.151 336 P CA 1.030 64.233 63.100 0.172 0.000 0.787 336 P CB 0.151 31.922 31.700 0.118 0.000 0.788 337 N N -0.978 117.912 118.700 0.316 0.000 2.571 337 N HA -0.097 4.643 4.740 -0.000 0.000 0.189 337 N C -0.094 175.633 175.510 0.363 0.000 1.154 337 N CA 0.272 53.517 53.050 0.325 0.000 0.907 337 N CB -0.602 38.099 38.487 0.356 0.000 0.977 337 N HN 0.161 nan 8.380 nan 0.000 0.449 338 F N 1.726 121.739 119.950 0.104 0.000 2.443 338 F HA 0.495 5.022 4.527 0.000 0.000 0.335 338 F C -0.583 175.172 175.800 -0.074 0.000 1.104 338 F CA -1.089 56.864 58.000 -0.077 0.000 1.013 338 F CB 1.253 39.949 39.000 -0.507 0.000 1.136 338 F HN -0.197 nan 8.300 nan 0.000 0.470 339 K N 6.057 125.909 120.400 -0.913 0.000 2.426 339 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 339 K C -1.881 173.923 176.600 -1.327 0.000 0.941 339 K CA -0.647 55.086 56.287 -0.924 0.000 0.808 339 K CB 2.536 34.660 32.500 -0.626 0.000 1.265 339 K HN 0.573 nan 8.250 nan 0.000 0.432 340 F N 2.545 121.777 119.950 -1.196 0.000 2.507 340 F HA 0.430 4.957 4.527 -0.000 0.000 0.328 340 F C -1.007 174.246 175.800 -0.911 0.000 1.136 340 F CA -0.535 56.904 58.000 -0.935 0.000 0.930 340 F CB 1.198 39.936 39.000 -0.436 0.000 1.166 340 F HN 0.509 nan 8.300 nan 0.000 0.436 341 H N 7.213 125.506 119.070 -1.296 0.000 2.529 341 H HA 0.495 5.051 4.556 -0.000 0.000 0.348 341 H C -0.677 174.122 175.328 -0.883 0.000 1.079 341 H CA -0.643 54.809 56.048 -0.993 0.000 1.198 341 H CB 2.408 31.508 29.762 -1.103 0.000 1.521 341 H HN 0.602 nan 8.280 nan 0.000 0.514 342 I N 1.846 122.222 120.570 -0.323 0.000 2.377 342 I HA 0.430 4.600 4.170 -0.000 0.000 0.293 342 I C 0.086 176.339 176.117 0.226 0.000 0.987 342 I CA -0.791 60.465 61.300 -0.074 0.000 1.185 342 I CB 1.622 39.682 38.000 0.100 0.000 1.341 342 I HN 0.511 nan 8.210 nan 0.000 0.455 343 A N 7.997 130.908 122.820 0.152 0.000 2.285 343 A HA 0.681 5.001 4.320 -0.000 0.000 0.310 343 A C -0.624 176.961 177.584 0.001 0.000 1.266 343 A CA -0.506 51.642 52.037 0.185 0.000 0.832 343 A CB 0.474 19.586 19.000 0.187 0.000 1.163 343 A HN 0.674 nan 8.150 nan 0.000 0.499 344 L N 2.748 123.903 121.223 -0.114 0.000 2.305 344 L HA 0.275 4.615 4.340 -0.000 0.000 0.281 344 L C 1.541 178.323 176.870 -0.146 0.000 1.085 344 L CA -0.171 54.499 54.840 -0.282 0.000 0.813 344 L CB 1.609 43.242 42.059 -0.711 0.000 1.157 344 L HN 0.924 nan 8.230 nan 0.000 0.436 345 S N -0.014 115.610 115.700 -0.126 0.000 2.441 345 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 345 S C 0.555 175.072 174.600 -0.139 0.000 1.043 345 S CA 0.093 58.213 58.200 -0.132 0.000 0.948 345 S CB 0.127 63.283 63.200 -0.074 0.000 0.810 345 S HN 0.697 nan 8.310 nan 0.000 0.504 346 D N 2.905 123.241 120.400 -0.106 0.000 2.739 346 D HA 0.398 5.038 4.640 -0.000 0.000 0.335 346 D C -2.899 173.353 176.300 -0.080 0.000 1.216 346 D CA -2.080 51.871 54.000 -0.081 0.000 0.808 346 D CB 1.163 41.934 40.800 -0.050 0.000 1.121 346 D HN 0.196 nan 8.370 nan 0.000 0.499 347 P HA 0.017 nan 4.420 nan 0.000 0.265 347 P C -0.414 176.870 177.300 -0.027 0.000 1.193 347 P CA -0.157 62.881 63.100 -0.104 0.000 0.765 347 P CB 0.870 32.529 31.700 -0.068 0.000 0.823 348 Q N 3.917 123.709 119.800 -0.014 0.000 2.227 348 Q HA 0.231 4.571 4.340 -0.000 0.000 0.245 348 Q C -1.518 174.507 176.000 0.042 0.000 0.926 348 Q CA -2.071 53.741 55.803 0.015 0.000 0.895 348 Q CB 0.023 28.770 28.738 0.016 0.000 1.230 348 Q HN 0.287 nan 8.270 nan 0.000 0.450 349 P HA -0.277 nan 4.420 nan 0.000 0.219 349 P C 0.954 178.288 177.300 0.056 0.000 1.161 349 P CA 1.775 64.903 63.100 0.047 0.000 0.909 349 P CB 0.198 31.919 31.700 0.034 0.000 0.793 350 E N -0.559 119.670 120.200 0.049 0.000 2.333 350 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 350 E C 1.040 177.684 176.600 0.074 0.000 1.010 350 E CA 1.324 57.755 56.400 0.052 0.000 0.841 350 E CB -1.112 28.612 29.700 0.040 0.000 0.757 350 E HN 0.345 nan 8.360 nan 0.000 0.508 351 D N 1.609 122.067 120.400 0.097 0.000 2.234 351 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 351 D C 0.108 176.530 176.300 0.203 0.000 0.962 351 D CA 0.356 54.450 54.000 0.157 0.000 0.855 351 D CB -0.291 40.606 40.800 0.161 0.000 0.951 351 D HN 0.139 nan 8.370 nan 0.000 0.500 352 N N 0.508 119.304 118.700 0.159 0.000 2.705 352 N HA -0.222 4.518 4.740 -0.000 0.000 0.255 352 N C -0.612 175.005 175.510 0.178 0.000 1.008 352 N CA 0.412 53.541 53.050 0.131 0.000 0.742 352 N CB -1.633 36.901 38.487 0.078 0.000 0.906 352 N HN 0.511 nan 8.380 nan 0.000 0.541 353 W N 1.579 122.884 121.300 0.008 0.000 2.388 353 W HA 0.123 4.783 4.660 -0.000 0.000 0.308 353 W C 0.925 177.441 176.519 -0.006 0.000 1.263 353 W CA 0.433 57.781 57.345 0.004 0.000 1.286 353 W CB 0.543 30.010 29.460 0.012 0.000 1.294 353 W HN 0.237 nan 8.180 nan 0.000 0.493 354 T N 1.756 115.980 114.554 -0.550 0.000 3.092 354 T HA 0.236 4.586 4.350 -0.000 0.000 0.258 354 T C 0.760 175.061 174.700 -0.665 0.000 1.031 354 T CA -0.002 61.836 62.100 -0.437 0.000 0.925 354 T CB 0.530 69.217 68.868 -0.302 0.000 1.036 354 T HN 0.336 nan 8.240 nan 0.000 0.544 355 G N 0.036 107.973 108.800 -1.439 0.000 2.525 355 G HA2 0.515 4.475 3.960 -0.000 0.000 0.287 355 G HA3 0.515 4.475 3.960 -0.000 0.000 0.287 355 G C -0.822 174.011 174.900 -0.113 0.000 1.350 355 G CA -1.193 43.280 45.100 -1.045 0.000 1.039 355 G HN 0.485 nan 8.290 nan 0.000 0.513 356 Y N -1.055 119.382 120.300 0.228 0.000 2.511 356 Y HA 0.321 4.871 4.550 -0.000 0.000 0.332 356 Y C 0.423 176.551 175.900 0.381 0.000 1.177 356 Y CA -0.402 57.850 58.100 0.253 0.000 1.422 356 Y CB 1.000 39.579 38.460 0.199 0.000 1.271 356 Y HN 0.015 nan 8.280 nan 0.000 0.550 357 V N 2.667 122.810 119.914 0.381 0.000 2.588 357 V HA 0.867 4.987 4.120 -0.000 0.000 0.304 357 V C 0.173 176.299 176.094 0.053 0.000 1.042 357 V CA -0.306 62.116 62.300 0.203 0.000 0.877 357 V CB 1.200 33.133 31.823 0.184 0.000 0.996 357 V HN 1.064 nan 8.190 nan 0.000 0.425 358 G N 3.139 111.916 108.800 -0.039 0.000 2.346 358 G HA2 0.188 4.148 3.960 -0.000 0.000 0.294 358 G HA3 0.188 4.148 3.960 -0.000 0.000 0.294 358 G C -1.160 173.658 174.900 -0.135 0.000 1.294 358 G CA -1.061 43.937 45.100 -0.170 0.000 0.962 358 G HN 0.352 nan 8.290 nan 0.000 0.508 359 F N 1.032 120.942 119.950 -0.066 0.000 2.578 359 F HA 0.244 4.771 4.527 -0.000 0.000 0.376 359 F C 2.134 177.877 175.800 -0.096 0.000 1.085 359 F CA -0.685 57.280 58.000 -0.058 0.000 1.260 359 F CB 0.493 39.465 39.000 -0.047 0.000 1.095 359 F HN 0.353 nan 8.300 nan 0.000 0.573 360 I N 3.979 124.667 120.570 0.197 0.000 2.248 360 I HA -0.327 3.842 4.170 -0.000 0.000 0.248 360 I C 2.638 178.778 176.117 0.038 0.000 1.107 360 I CA 1.735 63.098 61.300 0.104 0.000 1.373 360 I CB -0.603 37.455 38.000 0.098 0.000 1.055 360 I HN 0.712 nan 8.210 nan 0.000 0.418 361 H N 0.074 119.142 119.070 -0.004 0.000 2.395 361 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 361 H C 1.843 177.137 175.328 -0.057 0.000 1.070 361 H CA 1.064 57.067 56.048 -0.075 0.000 1.356 361 H CB -0.667 29.024 29.762 -0.119 0.000 1.401 361 H HN 0.385 nan 8.280 nan 0.000 0.524 362 Q N 0.713 120.084 119.800 -0.715 0.000 2.167 362 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 362 Q C 2.653 178.541 176.000 -0.188 0.000 0.970 362 Q CA 1.481 57.057 55.803 -0.378 0.000 0.855 362 Q CB 0.280 28.833 28.738 -0.309 0.000 0.911 362 Q HN 0.293 nan 8.270 nan 0.000 0.438 363 V N 0.364 120.158 119.914 -0.201 0.000 2.307 363 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 363 V C 2.041 177.888 176.094 -0.410 0.000 1.045 363 V CA 1.533 63.689 62.300 -0.240 0.000 1.024 363 V CB -0.423 31.332 31.823 -0.114 0.000 0.651 363 V HN 0.363 nan 8.190 nan 0.000 0.449 364 I N -0.890 119.373 120.570 -0.512 0.000 2.118 364 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 364 I C 2.439 178.286 176.117 -0.450 0.000 1.070 364 I CA 2.347 63.102 61.300 -0.909 0.000 1.327 364 I CB -0.471 37.070 38.000 -0.765 0.000 1.034 364 I HN 0.365 nan 8.210 nan 0.000 0.405 365 Y N 1.871 121.970 120.300 -0.334 0.000 2.114 365 Y HA -0.326 4.224 4.550 -0.000 0.000 0.284 365 Y C 2.267 178.062 175.900 -0.176 0.000 1.143 365 Y CA 1.978 59.954 58.100 -0.207 0.000 1.135 365 Y CB -0.435 37.931 38.460 -0.156 0.000 0.980 365 Y HN 0.191 nan 8.280 nan 0.000 0.499 366 D N -0.277 120.022 120.400 -0.169 0.000 2.123 366 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 366 D C 1.734 177.897 176.300 -0.227 0.000 0.992 366 D CA 1.623 55.500 54.000 -0.204 0.000 0.833 366 D CB -0.275 40.459 40.800 -0.110 0.000 0.954 366 D HN 0.487 nan 8.370 nan 0.000 0.455 367 N N -0.919 117.648 118.700 -0.221 0.000 2.245 367 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 367 N C 1.822 177.337 175.510 0.008 0.000 1.036 367 N CA 0.574 53.563 53.050 -0.101 0.000 0.857 367 N CB -0.360 38.050 38.487 -0.129 0.000 1.015 367 N HN 0.211 nan 8.380 nan 0.000 0.436 368 Y N 1.312 121.517 120.300 -0.158 0.000 2.266 368 Y HA 0.255 4.805 4.550 -0.000 0.000 0.294 368 Y C 2.178 178.052 175.900 -0.043 0.000 1.127 368 Y CA 0.692 58.780 58.100 -0.019 0.000 1.140 368 Y CB -0.333 38.148 38.460 0.036 0.000 1.071 368 Y HN -0.116 nan 8.280 nan 0.000 0.525 369 L N 0.023 121.113 121.223 -0.222 0.000 2.162 369 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 369 L C 2.423 179.130 176.870 -0.273 0.000 1.086 369 L CA 0.961 55.665 54.840 -0.226 0.000 0.778 369 L CB -0.401 41.634 42.059 -0.040 0.000 0.928 369 L HN 0.145 nan 8.230 nan 0.000 0.446 370 K N 0.263 120.338 120.400 -0.542 0.000 2.063 370 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 370 K C 0.774 177.211 176.600 -0.273 0.000 1.048 370 K CA 1.613 57.532 56.287 -0.612 0.000 0.928 370 K CB 0.099 32.104 32.500 -0.825 0.000 0.713 370 K HN 0.353 nan 8.250 nan 0.000 0.442 371 D N -0.489 119.777 120.400 -0.224 0.000 2.342 371 D HA -0.038 4.602 4.640 -0.000 0.000 0.221 371 D C 0.221 176.442 176.300 -0.133 0.000 1.101 371 D CA 0.073 53.987 54.000 -0.143 0.000 0.837 371 D CB -0.012 40.720 40.800 -0.113 0.000 0.938 371 D HN 0.265 nan 8.370 nan 0.000 0.508 372 H N 1.498 120.415 119.070 -0.255 0.000 2.629 372 H HA -0.002 4.554 4.556 -0.000 0.000 0.357 372 H C 0.303 175.558 175.328 -0.122 0.000 1.121 372 H CA 0.375 56.277 56.048 -0.243 0.000 1.406 372 H CB 1.848 31.414 29.762 -0.326 0.000 1.456 372 H HN -0.148 nan 8.280 nan 0.000 0.579 373 D N 2.101 122.345 120.400 -0.259 0.000 2.350 373 D HA 0.132 4.772 4.640 -0.000 0.000 0.213 373 D C -0.453 175.858 176.300 0.018 0.000 1.031 373 D CA 0.412 54.349 54.000 -0.105 0.000 0.861 373 D CB 0.276 40.992 40.800 -0.141 0.000 0.926 373 D HN 0.567 nan 8.370 nan 0.000 0.520 374 A N 0.351 123.290 122.820 0.197 0.000 3.277 374 A HA 0.397 4.717 4.320 -0.000 0.000 0.281 374 A C -2.281 175.502 177.584 0.332 0.000 1.179 374 A CA -0.767 51.415 52.037 0.241 0.000 0.879 374 A CB 0.864 19.956 19.000 0.154 0.000 1.374 374 A HN -0.099 nan 8.150 nan 0.000 0.590 375 P HA -0.100 nan 4.420 nan 0.000 0.229 375 P C 1.410 178.801 177.300 0.153 0.000 1.160 375 P CA 1.067 64.222 63.100 0.090 0.000 0.777 375 P CB 0.349 32.110 31.700 0.102 0.000 0.814 376 E N -0.179 120.099 120.200 0.130 0.000 2.274 376 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 376 E C 0.564 177.229 176.600 0.108 0.000 0.996 376 E CA 1.095 57.566 56.400 0.119 0.000 0.840 376 E CB -0.901 28.846 29.700 0.079 0.000 0.772 376 E HN 0.197 nan 8.360 nan 0.000 0.491 377 D N 0.956 121.414 120.400 0.098 0.000 2.355 377 D HA 0.179 4.819 4.640 -0.000 0.000 0.218 377 D C 0.596 176.923 176.300 0.045 0.000 1.004 377 D CA 0.189 54.239 54.000 0.083 0.000 0.880 377 D CB 0.247 41.109 40.800 0.103 0.000 0.911 377 D HN 0.277 nan 8.370 nan 0.000 0.528 378 I N 1.140 121.692 120.570 -0.031 0.000 2.440 378 I HA 0.113 4.283 4.170 -0.000 0.000 0.294 378 I C 0.479 176.409 176.117 -0.312 0.000 0.995 378 I CA -0.447 60.719 61.300 -0.223 0.000 1.306 378 I CB 1.147 38.846 38.000 -0.502 0.000 1.407 378 I HN -0.330 nan 8.210 nan 0.000 0.501 379 E N 5.520 125.596 120.200 -0.206 0.000 2.081 379 E HA 0.268 4.618 4.350 -0.000 0.000 0.281 379 E C -1.539 174.926 176.600 -0.226 0.000 0.986 379 E CA -0.431 55.923 56.400 -0.077 0.000 0.796 379 E CB 0.863 30.630 29.700 0.112 0.000 1.085 379 E HN 0.329 nan 8.360 nan 0.000 0.398 380 Y N 2.328 122.629 120.300 0.002 0.000 2.327 380 Y HA 0.262 4.812 4.550 -0.000 0.000 0.336 380 Y C -0.209 175.659 175.900 -0.052 0.000 1.035 380 Y CA -0.325 57.789 58.100 0.024 0.000 1.165 380 Y CB 0.517 38.989 38.460 0.020 0.000 1.181 380 Y HN 0.463 nan 8.280 nan 0.000 0.494 384 G N 4.932 113.680 108.800 -0.085 0.000 2.315 384 G HA2 0.564 4.524 3.960 -0.000 0.000 0.294 384 G HA3 0.564 4.524 3.960 -0.000 0.000 0.294 384 G C -3.482 171.396 174.900 -0.035 0.000 1.300 384 G CA -0.497 44.575 45.100 -0.046 0.000 0.843 384 G HN 0.612 nan 8.290 nan 0.000 0.527 385 P HA 0.291 nan 4.420 nan 0.000 0.272 385 P C 1.339 178.657 177.300 0.031 0.000 1.240 385 P CA 0.479 63.599 63.100 0.034 0.000 0.791 385 P CB 0.644 32.367 31.700 0.038 0.000 0.978 386 G N 1.231 110.054 108.800 0.039 0.000 2.491 386 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 386 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 386 G C -1.493 173.368 174.900 -0.065 0.000 1.180 386 G CA 0.714 45.825 45.100 0.019 0.000 0.774 386 G HN 0.449 nan 8.290 nan 0.000 0.562 390 N N 1.456 119.947 118.700 -0.348 0.000 2.270 390 N HA 0.000 4.740 4.740 -0.000 0.000 0.181 390 N C 1.845 177.138 175.510 -0.361 0.000 1.016 390 N CA 1.580 54.437 53.050 -0.321 0.000 0.870 390 N CB -0.412 37.938 38.487 -0.230 0.000 0.979 390 N HN 0.626 nan 8.380 nan 0.000 0.431 391 A N 0.759 123.321 122.820 -0.430 0.000 1.933 391 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 391 A C 2.466 179.615 177.584 -0.724 0.000 1.175 391 A CA 1.216 52.873 52.037 -0.633 0.000 0.628 391 A CB -0.642 17.861 19.000 -0.828 0.000 0.814 391 A HN 0.107 nan 8.150 nan 0.000 0.444 392 V N 0.080 119.667 119.914 -0.545 0.000 2.379 392 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 392 V C 2.412 178.288 176.094 -0.364 0.000 1.044 392 V CA 2.105 64.165 62.300 -0.400 0.000 1.036 392 V CB -0.603 31.049 31.823 -0.285 0.000 0.664 392 V HN 0.516 nan 8.190 nan 0.000 0.453 393 K N 0.408 120.587 120.400 -0.368 0.000 2.032 393 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 393 K C 1.388 177.822 176.600 -0.275 0.000 1.048 393 K CA 1.204 57.300 56.287 -0.318 0.000 0.927 393 K CB -0.604 31.714 32.500 -0.304 0.000 0.712 393 K HN 0.562 nan 8.250 nan 0.000 0.441 397 E N 1.710 121.801 120.200 -0.181 0.000 2.077 397 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 397 E C 1.530 178.064 176.600 -0.110 0.000 0.989 397 E CA 2.232 58.549 56.400 -0.139 0.000 0.800 397 E CB -0.084 29.534 29.700 -0.138 0.000 0.746 397 E HN 0.458 nan 8.360 nan 0.000 0.452 398 N N -0.471 118.156 118.700 -0.122 0.000 2.396 398 N HA -0.123 4.617 4.740 -0.000 0.000 0.180 398 N C 1.262 176.731 175.510 -0.068 0.000 1.028 398 N CA 0.493 53.484 53.050 -0.098 0.000 0.893 398 N CB 0.017 38.430 38.487 -0.124 0.000 0.967 398 N HN 0.195 nan 8.380 nan 0.000 0.440 399 L N 0.795 121.976 121.223 -0.071 0.000 2.552 399 L HA 0.131 4.471 4.340 -0.000 0.000 0.227 399 L C 1.379 178.240 176.870 -0.015 0.000 1.146 399 L CA 0.834 55.664 54.840 -0.017 0.000 0.858 399 L CB -0.568 41.488 42.059 -0.005 0.000 0.969 399 L HN 0.287 nan 8.230 nan 0.000 0.451 400 G N -0.358 108.419 108.800 -0.039 0.000 2.258 400 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.274 400 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.274 400 G C 0.333 175.223 174.900 -0.017 0.000 1.021 400 G CA 0.331 45.413 45.100 -0.029 0.000 0.798 400 G HN 0.161 nan 8.290 nan 0.000 0.507 401 V N 2.329 122.224 119.914 -0.031 0.000 2.446 401 V HA 0.270 4.390 4.120 -0.000 0.000 0.276 401 V C -0.551 175.518 176.094 -0.042 0.000 1.030 401 V CA -0.983 61.310 62.300 -0.011 0.000 1.033 401 V CB 0.467 32.259 31.823 -0.050 0.000 0.993 401 V HN 0.379 nan 8.190 nan 0.000 0.477 402 P HA 0.176 nan 4.420 nan 0.000 0.269 402 P C 0.473 177.731 177.300 -0.069 0.000 1.215 402 P CA -0.263 62.814 63.100 -0.038 0.000 0.780 402 P CB 1.062 32.752 31.700 -0.017 0.000 0.898 403 R N 0.629 121.076 120.500 -0.087 0.000 2.189 403 R HA -0.048 4.292 4.340 -0.000 0.000 0.218 403 R C 1.143 177.344 176.300 -0.165 0.000 1.074 403 R CA 0.523 56.550 56.100 -0.122 0.000 0.991 403 R CB -0.349 29.889 30.300 -0.103 0.000 0.883 403 R HN 0.680 nan 8.270 nan 0.000 0.457 407 F N 5.849 125.824 119.950 0.042 0.000 2.434 407 F HA 0.526 5.053 4.527 -0.000 0.000 0.355 407 F C -0.719 175.367 175.800 0.477 0.000 1.115 407 F CA -0.315 57.795 58.000 0.183 0.000 1.010 407 F CB 1.534 40.490 39.000 -0.072 0.000 1.234 407 F HN 0.398 nan 8.300 nan 0.000 0.439 408 F N 3.285 123.406 119.950 0.286 0.000 2.449 408 F HA 0.424 4.951 4.527 -0.000 0.000 0.342 408 F C -0.501 175.231 175.800 -0.113 0.000 1.127 408 F CA -0.871 57.162 58.000 0.055 0.000 0.975 408 F CB 0.808 39.803 39.000 -0.008 0.000 1.146 408 F HN 0.279 nan 8.300 nan 0.000 0.444 409 D N 5.302 125.242 120.400 -0.766 0.000 2.317 409 D HA 0.118 4.758 4.640 -0.000 0.000 0.234 409 D C -0.819 174.861 176.300 -1.033 0.000 1.112 409 D CA -0.039 53.435 54.000 -0.877 0.000 0.840 409 D CB 0.845 41.051 40.800 -0.991 0.000 1.078 409 D HN 0.457 nan 8.370 nan 0.000 0.486 410 D N 2.919 122.824 120.400 -0.825 0.000 2.264 410 D HA 0.303 4.943 4.640 -0.000 0.000 0.249 410 D C -0.340 175.942 176.300 -0.031 0.000 1.070 410 D CA -0.143 53.458 54.000 -0.664 0.000 0.912 410 D CB 0.723 41.245 40.800 -0.462 0.000 1.193 410 D HN 0.323 nan 8.370 nan 0.000 0.427 411 F N 0.000 119.778 119.950 -0.287 0.000 2.286 411 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 411 F CA 0.000 57.871 58.000 -0.215 0.000 1.383 411 F CB 0.000 38.920 39.000 -0.133 0.000 1.145 411 F HN 0.000 nan 8.300 nan 0.000 0.574