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 3l4g_1_M DATA FIRST_RESID 176 DATA SEQUENCE SKGSAFSTSI SKQETELSPE MISSGSWRDR PFKPYNFLAH GVLPDSGHLH DATA SEQUENCE PLLKVRSQFR QIFLEMGFTE MPTDNFIESS FWNFDALFQP QQHPARDQHD DATA SEQUENCE TFFLRDPAEA LQLPMDYVQR VKRTHSQGGY GSQGYKYNWK LDEARKNLLR DATA SEQUENCE THTTSASARA LYRLAQKKPF TPVKYFSIDR VFRNETLDAT HLAEFHQIEG DATA SEQUENCE VVADHGLTLG HLMGVLREFF TKLGITQLRF KPAYNPYTEP SMEVFSYHQG DATA SEQUENCE LKKWVEVGNS GVFRPEMLLP MGLPENVSVI AWGLSLERPT MIKYGINNIR DATA SEQUENCE ELVGHKVNLQ MVYDSPLCRL D 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 176 S HA 0.000 nan 4.470 nan 0.000 0.327 176 S C 0.000 174.597 174.600 -0.005 0.000 1.055 176 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 176 S CB 0.000 nan 63.200 nan 0.000 0.593 177 K N -0.303 120.095 120.400 -0.005 0.000 3.138 177 K HA 0.996 5.316 4.320 0.000 0.000 0.309 177 K C -0.069 176.530 176.600 -0.002 0.000 1.090 177 K CA 0.093 56.379 56.287 -0.003 0.000 0.816 177 K CB 0.169 nan 32.500 nan 0.000 1.476 177 K HN 2.640 nan 8.250 nan 0.000 0.380 178 G N -1.949 106.851 108.800 -0.000 0.000 2.506 178 G HA2 0.923 4.883 3.960 0.000 0.000 0.292 178 G HA3 0.923 4.883 3.960 0.000 0.000 0.292 178 G C -0.152 174.750 174.900 0.003 0.000 1.425 178 G CA 0.946 46.046 45.100 0.000 0.000 0.788 178 G HN 2.451 nan 8.290 nan 0.000 0.490 179 S N -1.880 113.822 115.700 0.004 0.000 3.338 179 S HA 0.655 5.125 4.470 0.000 0.000 0.247 179 S C -0.035 174.568 174.600 0.006 0.000 0.636 179 S CA 1.069 59.273 58.200 0.007 0.000 0.713 179 S CB -0.928 nan 63.200 nan 0.000 0.902 179 S HN 2.563 nan 8.310 nan 0.000 0.674 180 A N 1.295 124.118 122.820 0.006 0.000 2.493 180 A HA 1.062 5.382 4.320 0.000 0.000 0.165 180 A C -0.046 177.541 177.584 0.006 0.000 1.265 180 A CA 0.443 52.483 52.037 0.005 0.000 2.312 180 A CB -0.325 nan 19.000 nan 0.000 2.748 180 A HN 2.268 nan 8.150 nan 0.000 1.115 181 F N 0.022 119.975 119.950 0.004 0.000 2.532 181 F HA 0.862 5.389 4.527 0.000 0.000 0.365 181 F C 0.250 176.052 175.800 0.004 0.000 1.112 181 F CA 0.691 58.694 58.000 0.005 0.000 1.082 181 F CB 0.183 nan 39.000 nan 0.000 1.319 181 F HN 1.886 nan 8.300 nan 0.000 0.457 182 S N 0.418 116.121 115.700 0.004 0.000 3.788 182 S HA 1.047 5.517 4.470 0.000 0.000 0.287 182 S C 0.211 174.813 174.600 0.004 0.000 1.117 182 S CA 0.559 58.761 58.200 0.003 0.000 1.370 182 S CB -0.135 nan 63.200 nan 0.000 1.699 182 S HN 2.548 nan 8.310 nan 0.000 0.418 183 T N -2.009 112.546 114.554 0.002 0.000 2.661 183 T HA 1.092 5.442 4.350 0.000 0.000 0.305 183 T C -0.144 174.554 174.700 -0.003 0.000 1.535 183 T CA 0.648 62.749 62.100 0.002 0.000 1.000 183 T CB -0.126 nan 68.868 nan 0.000 1.811 183 T HN 2.580 nan 8.240 nan 0.000 0.471 184 S N -1.152 114.545 115.700 -0.006 0.000 2.661 184 S HA 0.699 5.169 4.470 0.000 0.000 0.325 184 S C -0.017 174.571 174.600 -0.020 0.000 0.591 184 S CA 0.648 58.840 58.200 -0.013 0.000 0.651 184 S CB -1.140 nan 63.200 nan 0.000 0.965 184 S HN 2.630 nan 8.310 nan 0.000 0.586 185 I N 0.294 120.852 120.570 -0.020 0.000 5.290 185 I HA 0.589 4.759 4.170 0.000 0.000 0.237 185 I C 0.173 176.279 176.117 -0.018 0.000 1.805 185 I CA 0.395 61.678 61.300 -0.028 0.000 1.363 185 I CB -0.821 nan 38.000 nan 0.000 3.276 185 I HN 1.732 nan 8.210 nan 0.000 0.326 186 S N 0.711 116.403 115.700 -0.013 0.000 2.651 186 S HA 0.419 4.889 4.470 0.000 0.000 0.246 186 S C 0.778 175.374 174.600 -0.006 0.000 1.039 186 S CA 0.705 58.901 58.200 -0.006 0.000 1.013 186 S CB -0.152 63.046 63.200 -0.003 0.000 0.861 186 S HN 0.883 nan 8.310 nan 0.000 0.485 187 K N 1.143 121.537 120.400 -0.011 0.000 2.625 187 K HA 0.134 4.454 4.320 0.000 0.000 0.190 187 K C 0.000 176.593 176.600 -0.013 0.000 1.174 187 K CA -0.213 56.068 56.287 -0.009 0.000 1.103 187 K CB 0.219 32.713 32.500 -0.010 0.000 0.900 187 K HN 0.396 nan 8.250 nan 0.000 0.540 188 Q N 0.558 120.347 119.800 -0.018 0.000 2.861 188 Q HA -0.004 4.336 4.340 0.000 0.000 0.240 188 Q C -0.055 175.939 176.000 -0.011 0.000 1.162 188 Q CA 0.474 56.260 55.803 -0.028 0.000 1.078 188 Q CB 0.149 28.864 28.738 -0.039 0.000 1.349 188 Q HN 0.070 nan 8.270 nan 0.000 0.595 189 E N -1.336 118.856 120.200 -0.012 0.000 2.250 189 E HA 0.491 4.841 4.350 0.000 0.000 0.265 189 E C -0.422 176.196 176.600 0.029 0.000 1.033 189 E CA 0.204 56.610 56.400 0.010 0.000 0.888 189 E CB 1.227 30.936 29.700 0.014 0.000 1.151 189 E HN 0.789 nan 8.360 nan 0.000 0.412 190 T N -1.152 113.425 114.554 0.039 0.000 3.328 190 T HA 0.230 4.580 4.350 0.000 0.000 0.297 190 T C -0.174 174.551 174.700 0.043 0.000 0.882 190 T CA -0.509 61.620 62.100 0.048 0.000 0.906 190 T CB 0.027 68.925 68.868 0.052 0.000 1.210 190 T HN 0.246 nan 8.240 nan 0.000 0.631 191 E N 1.072 121.296 120.200 0.040 0.000 2.199 191 E HA 0.718 5.068 4.350 0.000 0.000 0.269 191 E C -1.589 175.033 176.600 0.037 0.000 0.899 191 E CA -0.758 55.662 56.400 0.034 0.000 0.772 191 E CB 1.254 30.972 29.700 0.031 0.000 1.155 191 E HN 0.282 nan 8.360 nan 0.000 0.408 192 L N 2.560 123.798 121.223 0.025 0.000 2.329 192 L HA 0.706 5.046 4.340 0.000 0.000 0.279 192 L C -0.010 176.870 176.870 0.017 0.000 1.014 192 L CA -0.275 54.579 54.840 0.024 0.000 0.814 192 L CB 1.895 43.954 42.059 0.000 0.000 1.257 192 L HN 0.471 nan 8.230 nan 0.000 0.424 193 S N 1.804 117.519 115.700 0.026 0.000 2.776 193 S HA 0.601 5.071 4.470 0.000 0.000 0.292 193 S C -2.167 172.449 174.600 0.026 0.000 1.187 193 S CA -1.057 57.156 58.200 0.021 0.000 0.834 193 S CB 1.484 64.698 63.200 0.024 0.000 1.199 193 S HN 0.400 nan 8.310 nan 0.000 0.514 194 P HA -0.136 nan 4.420 nan 0.000 0.214 194 P C 0.898 178.225 177.300 0.046 0.000 1.163 194 P CA 1.430 64.546 63.100 0.028 0.000 0.883 194 P CB -0.356 31.357 31.700 0.021 0.000 0.788 195 E N -0.759 119.467 120.200 0.044 0.000 2.527 195 E HA -0.119 4.231 4.350 0.000 0.000 0.204 195 E C 1.367 178.012 176.600 0.075 0.000 1.132 195 E CA 0.598 57.029 56.400 0.051 0.000 0.905 195 E CB -0.773 28.949 29.700 0.037 0.000 0.875 195 E HN 0.225 nan 8.360 nan 0.000 0.548 196 M N -0.270 119.387 119.600 0.096 0.000 2.379 196 M HA 0.304 4.784 4.480 0.000 0.000 0.265 196 M C 1.648 178.109 176.300 0.269 0.000 1.095 196 M CA 0.168 55.561 55.300 0.154 0.000 1.075 196 M CB 0.331 32.999 32.600 0.114 0.000 1.443 196 M HN 0.121 nan 8.290 nan 0.000 0.519 197 I N -0.936 119.741 120.570 0.179 0.000 3.194 197 I HA -0.007 4.163 4.170 0.000 0.000 0.271 197 I C 1.160 177.411 176.117 0.223 0.000 1.150 197 I CA 0.471 61.886 61.300 0.192 0.000 1.440 197 I CB 0.101 38.119 38.000 0.031 0.000 1.276 197 I HN 0.126 nan 8.210 nan 0.000 0.457 198 S N -0.251 115.527 115.700 0.130 0.000 3.149 198 S HA 0.335 4.805 4.470 0.000 0.000 0.228 198 S C 0.404 175.057 174.600 0.089 0.000 1.393 198 S CA -0.321 57.940 58.200 0.101 0.000 1.224 198 S CB 0.164 63.401 63.200 0.062 0.000 1.112 198 S HN 0.228 nan 8.310 nan 0.000 0.502 199 S N -0.365 115.404 115.700 0.116 0.000 2.671 199 S HA 0.333 4.803 4.470 0.000 0.000 0.231 199 S C 1.235 175.850 174.600 0.025 0.000 0.882 199 S CA -0.142 58.097 58.200 0.064 0.000 1.476 199 S CB -0.079 63.158 63.200 0.062 0.000 1.257 199 S HN 1.097 nan 8.310 nan 0.000 0.633 200 G N 2.126 110.946 108.800 0.034 0.000 2.249 200 G HA2 -0.412 3.548 3.960 0.000 0.000 0.273 200 G HA3 -0.412 3.548 3.960 0.000 0.000 0.273 200 G C 1.131 175.833 174.900 -0.330 0.000 0.995 200 G CA 1.366 46.300 45.100 -0.276 0.000 0.671 200 G HN 0.699 nan 8.290 nan 0.000 0.539 201 S N -0.143 115.532 115.700 -0.041 0.000 2.461 201 S HA -0.143 4.327 4.470 0.000 0.000 0.249 201 S C 1.435 176.061 174.600 0.043 0.000 1.012 201 S CA 1.552 59.756 58.200 0.007 0.000 0.982 201 S CB -0.477 62.768 63.200 0.075 0.000 0.764 201 S HN 0.916 nan 8.310 nan 0.000 0.506 202 W N 2.555 123.857 121.300 0.004 0.000 1.836 202 W HA 0.425 5.085 4.660 0.000 0.000 0.449 202 W C 0.489 177.013 176.519 0.008 0.000 0.787 202 W CA -0.654 56.697 57.345 0.010 0.000 1.729 202 W CB -1.180 28.294 29.460 0.024 0.000 1.802 202 W HN 0.434 nan 8.180 nan 0.000 0.257 203 R N -0.208 120.252 120.500 -0.067 0.000 2.540 203 R HA 0.000 4.340 4.340 0.000 0.000 0.273 203 R C 0.005 176.245 176.300 -0.100 0.000 0.937 203 R CA -0.219 55.797 56.100 -0.139 0.000 1.127 203 R CB -0.728 29.429 30.300 -0.238 0.000 1.745 203 R HN -0.067 nan 8.270 nan 0.000 0.485 204 D N 3.171 123.531 120.400 -0.068 0.000 2.348 204 D HA -0.001 4.639 4.640 0.000 0.000 0.248 204 D C -0.456 175.765 176.300 -0.132 0.000 1.142 204 D CA 0.092 54.044 54.000 -0.080 0.000 0.904 204 D CB -0.000 40.774 40.800 -0.043 0.000 0.901 204 D HN 0.074 nan 8.370 nan 0.000 0.523 205 R N 0.529 120.904 120.500 -0.208 0.000 2.190 205 R HA -0.132 4.208 4.340 0.000 0.000 0.331 205 R C -2.233 173.864 176.300 -0.338 0.000 1.136 205 R CA 0.259 56.072 56.100 -0.478 0.000 1.036 205 R CB -1.546 28.437 30.300 -0.528 0.000 2.930 205 R HN 0.272 nan 8.270 nan 0.000 0.501 206 P HA 0.143 nan 4.420 nan 0.000 0.289 206 P C 0.556 177.966 177.300 0.184 0.000 1.599 206 P CA -0.371 62.739 63.100 0.016 0.000 1.239 206 P CB -0.056 31.696 31.700 0.086 0.000 1.581 207 F N 0.384 120.361 119.950 0.045 0.000 2.664 207 F HA -0.066 4.461 4.527 0.000 0.000 0.294 207 F C 1.510 177.332 175.800 0.037 0.000 1.305 207 F CA -0.329 57.696 58.000 0.040 0.000 1.473 207 F CB -0.278 38.744 39.000 0.037 0.000 1.118 207 F HN -0.055 nan 8.300 nan 0.000 0.600 208 K N 2.754 123.273 120.400 0.198 0.000 2.494 208 K HA 0.006 4.326 4.320 0.000 0.000 0.273 208 K C -1.730 174.949 176.600 0.132 0.000 0.970 208 K CA -0.890 55.477 56.287 0.133 0.000 0.963 208 K CB 0.435 32.998 32.500 0.105 0.000 0.913 208 K HN 0.060 nan 8.250 nan 0.000 0.502 209 P HA 0.178 nan 4.420 nan 0.000 0.312 209 P C -1.384 176.036 177.300 0.200 0.000 1.308 209 P CA -0.296 62.855 63.100 0.085 0.000 0.743 209 P CB 0.398 32.092 31.700 -0.011 0.000 1.364 210 Y N 0.500 120.765 120.300 -0.058 0.000 2.396 210 Y HA 0.189 4.739 4.550 0.000 0.000 0.332 210 Y C -0.207 175.675 175.900 -0.031 0.000 1.034 210 Y CA -1.566 56.580 58.100 0.076 0.000 1.057 210 Y CB 1.081 39.761 38.460 0.367 0.000 1.220 210 Y HN 0.273 nan 8.280 nan 0.000 0.440 211 N N 6.106 124.657 118.700 -0.248 0.000 2.454 211 N HA 0.016 4.756 4.740 0.000 0.000 0.285 211 N C -0.405 175.030 175.510 -0.123 0.000 1.233 211 N CA 0.227 53.149 53.050 -0.214 0.000 1.036 211 N CB -0.515 37.864 38.487 -0.180 0.000 1.423 211 N HN 0.493 nan 8.380 nan 0.000 0.495 212 F N 1.546 121.395 119.950 -0.167 0.000 2.629 212 F HA -0.080 4.447 4.527 0.000 0.000 0.377 212 F C 1.921 177.672 175.800 -0.082 0.000 1.101 212 F CA -0.735 57.206 58.000 -0.098 0.000 1.301 212 F CB 0.461 39.457 39.000 -0.007 0.000 1.062 212 F HN 0.368 nan 8.300 nan 0.000 0.583 213 L N 2.322 123.596 121.223 0.085 0.000 4.491 213 L HA -0.340 4.000 4.340 0.000 0.000 0.433 213 L C 1.412 178.305 176.870 0.038 0.000 1.135 213 L CA 0.390 55.250 54.840 0.033 0.000 0.971 213 L CB -0.773 41.309 42.059 0.038 0.000 1.949 213 L HN 0.802 nan 8.230 nan 0.000 0.953 214 A N 0.025 122.853 122.820 0.014 0.000 2.028 214 A HA -0.083 4.237 4.320 0.000 0.000 0.207 214 A C 1.038 178.695 177.584 0.122 0.000 1.396 214 A CA 0.967 53.021 52.037 0.027 0.000 1.257 214 A CB -0.784 18.191 19.000 -0.042 0.000 0.752 214 A HN 0.763 nan 8.150 nan 0.000 0.549 215 H N -1.361 117.703 119.070 -0.011 0.000 2.847 215 H HA -0.173 4.383 4.556 0.000 0.000 0.336 215 H C 0.614 175.947 175.328 0.009 0.000 1.221 215 H CA 0.484 56.533 56.048 0.003 0.000 1.162 215 H CB -1.542 28.222 29.762 0.005 0.000 1.566 215 H HN 0.644 nan 8.280 nan 0.000 0.430 216 G N 2.284 111.139 108.800 0.093 0.000 2.729 216 G HA2 0.235 4.195 3.960 0.000 0.000 0.275 216 G HA3 0.235 4.195 3.960 0.000 0.000 0.275 216 G C 0.899 175.879 174.900 0.132 0.000 0.677 216 G CA 0.204 45.371 45.100 0.112 0.000 2.102 216 G HN 0.650 nan 8.290 nan 0.000 0.567 217 V N 2.166 122.238 119.914 0.264 0.000 5.885 217 V HA -0.240 3.880 4.120 0.000 0.000 0.155 217 V C 1.379 177.546 176.094 0.123 0.000 0.755 217 V CA 0.643 63.093 62.300 0.249 0.000 0.552 217 V CB -1.393 30.527 31.823 0.161 0.000 0.485 217 V HN 0.580 nan 8.190 nan 0.000 0.381 218 L N 5.205 126.457 121.223 0.049 0.000 2.489 218 L HA 0.181 4.521 4.340 0.000 0.000 0.285 218 L C -1.597 175.303 176.870 0.050 0.000 1.259 218 L CA -1.350 53.492 54.840 0.004 0.000 0.828 218 L CB -0.562 41.468 42.059 -0.048 0.000 1.094 218 L HN 0.307 nan 8.230 nan 0.000 0.524 219 P HA 0.005 nan 4.420 nan 0.000 0.269 219 P C -0.576 176.736 177.300 0.021 0.000 1.252 219 P CA -0.153 62.961 63.100 0.023 0.000 0.780 219 P CB 0.248 31.950 31.700 0.003 0.000 0.829 220 D N 2.960 123.379 120.400 0.033 0.000 2.419 220 D HA -0.045 4.595 4.640 0.000 0.000 0.281 220 D C 0.550 176.820 176.300 -0.050 0.000 1.398 220 D CA 0.577 54.591 54.000 0.023 0.000 1.047 220 D CB 0.520 41.344 40.800 0.040 0.000 1.115 220 D HN 0.362 nan 8.370 nan 0.000 0.540 221 S N 2.607 118.229 115.700 -0.130 0.000 3.006 221 S HA 0.764 5.234 4.470 0.000 0.000 0.225 221 S C 0.501 174.869 174.600 -0.386 0.000 1.097 221 S CA -0.295 57.767 58.200 -0.230 0.000 1.260 221 S CB 1.064 64.128 63.200 -0.226 0.000 1.085 221 S HN 0.399 nan 8.310 nan 0.000 0.568 222 G N -0.405 108.093 108.800 -0.503 0.000 2.563 222 G HA2 0.658 4.618 3.960 0.000 0.000 0.302 222 G HA3 0.658 4.618 3.960 0.000 0.000 0.302 222 G C -1.746 172.758 174.900 -0.660 0.000 1.301 222 G CA -0.625 44.182 45.100 -0.488 0.000 0.965 222 G HN 0.652 nan 8.290 nan 0.000 0.480 223 H N 0.041 119.029 119.070 -0.136 0.000 2.768 223 H HA 0.492 5.048 4.556 0.000 0.000 0.371 223 H C -0.864 174.443 175.328 -0.035 0.000 1.151 223 H CA -0.472 55.510 56.048 -0.109 0.000 1.165 223 H CB 2.268 31.908 29.762 -0.203 0.000 1.722 223 H HN 0.241 nan 8.280 nan 0.000 0.543 224 L N 2.120 123.428 121.223 0.141 0.000 2.322 224 L HA 0.186 4.526 4.340 0.000 0.000 0.281 224 L C 0.563 177.525 176.870 0.152 0.000 1.014 224 L CA -0.808 54.107 54.840 0.124 0.000 0.815 224 L CB 1.351 43.468 42.059 0.097 0.000 1.247 224 L HN 0.512 nan 8.230 nan 0.000 0.421 225 H N 4.939 124.054 119.070 0.074 0.000 3.070 225 H HA 0.016 4.572 4.556 0.000 0.000 0.313 225 H C -1.886 173.483 175.328 0.069 0.000 0.997 225 H CA -1.311 54.780 56.048 0.072 0.000 1.438 225 H CB 1.396 31.191 29.762 0.054 0.000 1.455 225 H HN 0.365 nan 8.280 nan 0.000 0.575 226 P HA -0.249 nan 4.420 nan 0.000 0.217 226 P C 2.032 179.488 177.300 0.260 0.000 1.158 226 P CA 0.870 64.123 63.100 0.255 0.000 0.887 226 P CB 0.278 32.107 31.700 0.214 0.000 0.792 227 L N -1.001 120.439 121.223 0.361 0.000 2.083 227 L HA -0.125 4.215 4.340 0.000 0.000 0.209 227 L C 1.995 178.840 176.870 -0.041 0.000 1.083 227 L CA 1.927 56.794 54.840 0.045 0.000 0.752 227 L CB -0.991 40.987 42.059 -0.136 0.000 0.899 227 L HN 0.033 nan 8.230 nan 0.000 0.433 228 L N -0.915 120.303 121.223 -0.007 0.000 2.240 228 L HA -0.135 4.205 4.340 0.000 0.000 0.211 228 L C 2.505 179.413 176.870 0.063 0.000 1.106 228 L CA 0.481 55.307 54.840 -0.022 0.000 0.793 228 L CB -0.490 41.560 42.059 -0.015 0.000 0.927 228 L HN 0.202 nan 8.230 nan 0.000 0.446 229 K N 0.115 120.583 120.400 0.114 0.000 2.147 229 K HA -0.094 4.226 4.320 0.000 0.000 0.205 229 K C 2.069 178.746 176.600 0.129 0.000 1.049 229 K CA 0.963 57.322 56.287 0.119 0.000 0.936 229 K CB -0.000 32.584 32.500 0.141 0.000 0.722 229 K HN 0.160 nan 8.250 nan 0.000 0.446 230 V N 1.083 121.081 119.914 0.141 0.000 2.346 230 V HA -0.160 3.960 4.120 0.000 0.000 0.244 230 V C 2.445 178.690 176.094 0.252 0.000 1.037 230 V CA 1.266 63.687 62.300 0.201 0.000 1.029 230 V CB -0.403 31.530 31.823 0.183 0.000 0.663 230 V HN 0.304 nan 8.190 nan 0.000 0.454 231 R N 0.221 120.795 120.500 0.123 0.000 2.103 231 R HA -0.201 4.139 4.340 0.000 0.000 0.242 231 R C 2.427 178.845 176.300 0.197 0.000 1.142 231 R CA 2.153 58.325 56.100 0.120 0.000 0.960 231 R CB -0.348 29.954 30.300 0.004 0.000 0.858 231 R HN 0.514 nan 8.270 nan 0.000 0.439 232 S N 0.664 116.449 115.700 0.141 0.000 2.351 232 S HA -0.267 4.203 4.470 0.000 0.000 0.220 232 S C 1.823 176.495 174.600 0.120 0.000 1.035 232 S CA 1.643 59.916 58.200 0.122 0.000 1.031 232 S CB -0.395 62.858 63.200 0.087 0.000 0.928 232 S HN 0.483 nan 8.310 nan 0.000 0.433 233 Q N -0.374 119.490 119.800 0.108 0.000 2.152 233 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 233 Q C 1.800 177.760 176.000 -0.067 0.000 0.985 233 Q CA 1.554 57.362 55.803 0.010 0.000 0.863 233 Q CB -0.208 28.520 28.738 -0.017 0.000 0.904 233 Q HN 0.501 nan 8.270 nan 0.000 0.422 234 F N 0.239 120.176 119.950 -0.021 0.000 2.084 234 F HA -0.122 4.405 4.527 0.000 0.000 0.296 234 F C 2.631 178.442 175.800 0.018 0.000 1.111 234 F CA 1.538 59.522 58.000 -0.027 0.000 1.224 234 F CB -0.348 38.723 39.000 0.119 0.000 0.991 234 F HN 0.020 nan 8.300 nan 0.000 0.471 235 R N -0.081 120.598 120.500 0.298 0.000 2.133 235 R HA -0.297 4.043 4.340 0.000 0.000 0.247 235 R C 2.240 178.560 176.300 0.033 0.000 1.151 235 R CA 2.001 58.242 56.100 0.235 0.000 0.971 235 R CB -0.352 30.124 30.300 0.294 0.000 0.866 235 R HN 0.251 nan 8.270 nan 0.000 0.447 236 Q N 0.470 120.273 119.800 0.006 0.000 2.016 236 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 236 Q C 1.915 177.830 176.000 -0.142 0.000 0.978 236 Q CA 1.556 57.332 55.803 -0.045 0.000 0.833 236 Q CB -0.136 28.572 28.738 -0.049 0.000 0.895 236 Q HN 0.264 nan 8.270 nan 0.000 0.427 237 I N 0.189 120.594 120.570 -0.274 0.000 2.145 237 I HA -0.298 3.872 4.170 0.000 0.000 0.244 237 I C 2.119 177.996 176.117 -0.400 0.000 1.075 237 I CA 1.601 62.638 61.300 -0.438 0.000 1.332 237 I CB -1.252 36.261 38.000 -0.812 0.000 1.033 237 I HN 0.223 nan 8.210 nan 0.000 0.410 238 F N 0.856 120.563 119.950 -0.406 0.000 2.134 238 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 238 F C 2.544 178.215 175.800 -0.215 0.000 1.097 238 F CA 1.117 58.800 58.000 -0.528 0.000 1.264 238 F CB -0.355 37.733 39.000 -1.521 0.000 1.001 238 F HN -0.033 nan 8.300 nan 0.000 0.479 239 L N -0.281 120.931 121.223 -0.018 0.000 2.056 239 L HA -0.202 4.138 4.340 0.000 0.000 0.207 239 L C 2.200 179.133 176.870 0.106 0.000 1.078 239 L CA 1.441 56.354 54.840 0.121 0.000 0.749 239 L CB -0.782 41.343 42.059 0.110 0.000 0.901 239 L HN 0.189 nan 8.230 nan 0.000 0.433 240 E N -0.114 120.103 120.200 0.029 0.000 2.265 240 E HA -0.192 4.158 4.350 0.000 0.000 0.196 240 E C 1.640 178.276 176.600 0.061 0.000 0.996 240 E CA 0.922 57.332 56.400 0.017 0.000 0.832 240 E CB -0.098 29.574 29.700 -0.046 0.000 0.756 240 E HN 0.542 nan 8.360 nan 0.000 0.491 241 M N -0.106 119.576 119.600 0.138 0.000 2.551 241 M HA 0.156 4.636 4.480 0.000 0.000 0.252 241 M C 0.731 177.253 176.300 0.369 0.000 1.219 241 M CA 0.091 55.552 55.300 0.268 0.000 0.978 241 M CB 0.761 33.570 32.600 0.348 0.000 1.533 241 M HN 0.237 nan 8.290 nan 0.000 0.474 242 G N 0.712 109.650 108.800 0.230 0.000 2.166 242 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 242 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 242 G C -0.159 174.806 174.900 0.109 0.000 0.986 242 G CA -0.069 45.102 45.100 0.118 0.000 0.683 242 G HN 0.418 nan 8.290 nan 0.000 0.527 243 F N 1.280 121.360 119.950 0.216 0.000 2.396 243 F HA 0.533 5.060 4.527 0.000 0.000 0.343 243 F C 1.202 177.256 175.800 0.422 0.000 1.104 243 F CA -0.138 58.062 58.000 0.332 0.000 1.161 243 F CB 1.387 40.683 39.000 0.494 0.000 1.146 243 F HN -0.075 nan 8.300 nan 0.000 0.522 244 T N 2.544 117.395 114.554 0.494 0.000 2.889 244 T HA 0.117 4.467 4.350 0.000 0.000 0.291 244 T C -0.243 174.602 174.700 0.242 0.000 0.995 244 T CA -0.629 61.692 62.100 0.367 0.000 1.092 244 T CB 0.708 69.738 68.868 0.270 0.000 0.954 244 T HN 0.532 nan 8.240 nan 0.000 0.506 245 E N 4.158 124.325 120.200 -0.055 0.000 2.180 245 E HA 0.235 4.585 4.350 0.000 0.000 0.283 245 E C 0.075 176.401 176.600 -0.457 0.000 1.061 245 E CA -0.551 55.429 56.400 -0.701 0.000 0.861 245 E CB 0.362 29.725 29.700 -0.562 0.000 1.056 245 E HN 0.550 nan 8.360 nan 0.000 0.407 246 M N 4.494 123.774 119.600 -0.534 0.000 2.249 246 M HA 0.503 4.983 4.480 0.000 0.000 0.351 246 M C -2.218 173.848 176.300 -0.390 0.000 1.180 246 M CA -2.028 52.997 55.300 -0.459 0.000 1.127 246 M CB 0.826 33.106 32.600 -0.534 0.000 1.546 246 M HN 0.195 nan 8.290 nan 0.000 0.461 247 P HA 0.162 nan 4.420 nan 0.000 0.272 247 P C -0.542 176.606 177.300 -0.254 0.000 1.223 247 P CA -0.066 62.878 63.100 -0.260 0.000 0.784 247 P CB 0.740 32.304 31.700 -0.227 0.000 0.923 248 T N -0.845 113.576 114.554 -0.222 0.000 3.399 248 T HA 0.089 4.439 4.350 0.000 0.000 0.305 248 T C -0.405 174.177 174.700 -0.197 0.000 0.983 248 T CA -0.132 61.847 62.100 -0.202 0.000 0.967 248 T CB -0.420 68.338 68.868 -0.183 0.000 1.186 248 T HN 0.296 nan 8.240 nan 0.000 0.504 249 D N 5.198 125.470 120.400 -0.214 0.000 2.598 249 D HA 0.131 4.771 4.640 0.000 0.000 0.231 249 D C 0.345 176.508 176.300 -0.229 0.000 1.127 249 D CA 0.238 54.091 54.000 -0.246 0.000 1.126 249 D CB -0.375 40.299 40.800 -0.210 0.000 1.124 249 D HN 0.482 nan 8.370 nan 0.000 0.485 250 N N 1.075 119.642 118.700 -0.221 0.000 3.560 250 N HA -0.075 4.665 4.740 0.000 0.000 0.183 250 N C -0.370 175.169 175.510 0.049 0.000 1.495 250 N CA -0.499 52.479 53.050 -0.119 0.000 0.793 250 N CB -0.834 37.585 38.487 -0.113 0.000 1.681 250 N HN 0.158 nan 8.380 nan 0.000 0.667 251 F N 0.579 120.522 119.950 -0.012 0.000 2.451 251 F HA 0.196 4.723 4.527 0.000 0.000 0.299 251 F C 0.794 176.668 175.800 0.124 0.000 1.101 251 F CA 0.447 58.514 58.000 0.112 0.000 1.436 251 F CB 0.433 39.576 39.000 0.237 0.000 1.074 251 F HN 0.256 nan 8.300 nan 0.000 0.553 252 I N 0.757 121.453 120.570 0.210 0.000 2.328 252 I HA 0.173 4.343 4.170 0.000 0.000 0.287 252 I C -0.279 175.867 176.117 0.048 0.000 1.012 252 I CA -0.430 60.933 61.300 0.106 0.000 1.195 252 I CB 1.011 39.053 38.000 0.070 0.000 1.350 252 I HN -0.157 nan 8.210 nan 0.000 0.464 253 E N 4.190 124.406 120.200 0.028 0.000 2.207 253 E HA 0.353 4.703 4.350 0.000 0.000 0.270 253 E C -0.537 176.088 176.600 0.042 0.000 0.927 253 E CA -0.376 56.035 56.400 0.019 0.000 0.799 253 E CB 2.325 32.009 29.700 -0.027 0.000 1.172 253 E HN 0.589 nan 8.360 nan 0.000 0.404 254 S N 0.948 116.725 115.700 0.128 0.000 2.565 254 S HA 0.054 4.524 4.470 0.000 0.000 0.276 254 S C 1.282 175.978 174.600 0.159 0.000 1.326 254 S CA -0.089 58.208 58.200 0.162 0.000 1.045 254 S CB 1.479 64.834 63.200 0.258 0.000 0.918 254 S HN 0.438 nan 8.310 nan 0.000 0.505 255 S N 1.996 117.772 115.700 0.126 0.000 2.392 255 S HA -0.179 4.291 4.470 0.000 0.000 0.232 255 S C 1.313 176.050 174.600 0.229 0.000 1.041 255 S CA 1.698 59.999 58.200 0.169 0.000 1.026 255 S CB -0.944 62.366 63.200 0.184 0.000 0.845 255 S HN 0.765 nan 8.310 nan 0.000 0.465 256 F N 0.535 120.543 119.950 0.096 0.000 2.043 256 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 256 F C 1.679 177.448 175.800 -0.053 0.000 1.121 256 F CA 2.012 60.026 58.000 0.024 0.000 1.199 256 F CB -0.813 38.137 39.000 -0.082 0.000 0.968 256 F HN 0.325 nan 8.300 nan 0.000 0.478 257 W N 0.591 121.910 121.300 0.032 0.000 2.595 257 W HA -0.011 4.649 4.660 -0.000 0.000 0.257 257 W C 2.339 178.742 176.519 -0.193 0.000 1.267 257 W CA 1.048 58.325 57.345 -0.114 0.000 1.300 257 W CB -0.565 28.916 29.460 0.035 0.000 1.120 257 W HN 0.147 nan 8.180 nan 0.000 0.618 258 N N -1.661 116.989 118.700 -0.085 0.000 2.424 258 N HA -0.001 4.739 4.740 0.000 0.000 0.178 258 N C 0.820 175.929 175.510 -0.668 0.000 1.060 258 N CA 0.722 53.515 53.050 -0.430 0.000 0.901 258 N CB 0.106 38.141 38.487 -0.754 0.000 0.979 258 N HN 0.078 nan 8.380 nan 0.000 0.451 259 F N -0.313 119.655 119.950 0.028 0.000 1.901 259 F HA 0.243 4.770 4.527 -0.000 0.000 0.224 259 F C 1.225 177.016 175.800 -0.015 0.000 1.236 259 F CA -0.640 57.385 58.000 0.041 0.000 1.304 259 F CB -0.215 38.806 39.000 0.034 0.000 1.866 259 F HN -0.216 nan 8.300 nan 0.000 0.262 260 D N 1.112 121.626 120.400 0.191 0.000 2.376 260 D HA -0.236 4.404 4.640 0.000 0.000 0.206 260 D C 1.682 177.884 176.300 -0.163 0.000 1.001 260 D CA 1.559 55.584 54.000 0.041 0.000 0.937 260 D CB -0.276 40.614 40.800 0.150 0.000 0.883 260 D HN 0.332 nan 8.370 nan 0.000 0.466 261 A N -0.443 122.123 122.820 -0.423 0.000 2.014 261 A HA 0.165 4.485 4.320 0.000 0.000 0.210 261 A C 1.686 179.273 177.584 0.005 0.000 1.188 261 A CA -0.085 51.717 52.037 -0.392 0.000 0.731 261 A CB -0.026 18.567 19.000 -0.679 0.000 0.858 261 A HN 0.207 nan 8.150 nan 0.000 0.464 262 L N -1.131 120.123 121.223 0.052 0.000 2.713 262 L HA 0.174 4.514 4.340 0.000 0.000 0.245 262 L C 0.587 177.710 176.870 0.423 0.000 1.169 262 L CA -0.203 54.714 54.840 0.128 0.000 0.962 262 L CB -0.825 41.257 42.059 0.038 0.000 1.161 262 L HN 0.356 nan 8.230 nan 0.000 0.427 263 F N 1.088 121.171 119.950 0.222 0.000 3.097 263 F HA -0.321 4.206 4.527 0.000 0.000 0.278 263 F C 0.772 176.777 175.800 0.343 0.000 0.917 263 F CA 0.617 58.773 58.000 0.259 0.000 0.962 263 F CB -1.028 38.069 39.000 0.161 0.000 0.964 263 F HN 0.339 nan 8.300 nan 0.000 0.668 264 Q N 2.337 122.361 119.800 0.373 0.000 2.349 264 Q HA 0.235 4.575 4.340 0.000 0.000 0.254 264 Q C -1.799 174.267 176.000 0.109 0.000 0.980 264 Q CA -1.751 54.141 55.803 0.148 0.000 0.924 264 Q CB 1.105 29.951 28.738 0.180 0.000 1.209 264 Q HN 0.144 nan 8.270 nan 0.000 0.445 265 P HA -0.090 nan 4.420 nan 0.000 0.272 265 P C -0.192 177.084 177.300 -0.039 0.000 1.254 265 P CA 0.255 63.302 63.100 -0.089 0.000 0.795 265 P CB 0.952 31.967 31.700 -1.141 0.000 1.022 266 Q N -0.713 119.150 119.800 0.104 0.000 2.204 266 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 266 Q C 2.261 178.242 176.000 -0.032 0.000 0.946 266 Q CA 0.729 56.593 55.803 0.100 0.000 0.859 266 Q CB -0.251 28.621 28.738 0.224 0.000 0.946 266 Q HN 0.531 nan 8.270 nan 0.000 0.474 267 Q N 1.369 121.008 119.800 -0.269 0.000 2.226 267 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 267 Q C -0.082 175.779 176.000 -0.231 0.000 0.975 267 Q CA 0.755 56.389 55.803 -0.283 0.000 0.866 267 Q CB -0.370 28.058 28.738 -0.516 0.000 0.915 267 Q HN 0.402 nan 8.270 nan 0.000 0.440 268 H N 2.214 121.066 119.070 -0.363 0.000 3.179 268 H HA -0.103 4.453 4.556 0.000 0.000 0.274 268 H C -1.799 173.433 175.328 -0.159 0.000 0.863 268 H CA 0.199 56.089 56.048 -0.263 0.000 1.415 268 H CB 0.209 29.826 29.762 -0.242 0.000 1.297 268 H HN 0.140 nan 8.280 nan 0.000 0.538 269 P HA -0.261 nan 4.420 nan 0.000 0.230 269 P C -0.321 176.738 177.300 -0.401 0.000 0.853 269 P CA 2.424 65.261 63.100 -0.438 0.000 1.096 269 P CB -0.218 31.254 31.700 -0.380 0.000 0.677 270 A N -0.056 122.529 122.820 -0.392 0.000 2.981 270 A HA 0.061 4.381 4.320 0.000 0.000 0.280 270 A C 1.084 178.626 177.584 -0.072 0.000 1.797 270 A CA 0.230 52.170 52.037 -0.161 0.000 1.456 270 A CB -1.368 17.604 19.000 -0.048 0.000 1.057 270 A HN 0.204 nan 8.150 nan 0.000 0.602 271 R N 0.709 121.174 120.500 -0.058 0.000 2.629 271 R HA 0.094 4.434 4.340 0.000 0.000 0.408 271 R C -0.359 175.960 176.300 0.031 0.000 1.057 271 R CA -0.258 55.856 56.100 0.023 0.000 1.119 271 R CB 0.149 30.473 30.300 0.041 0.000 1.403 271 R HN 0.728 nan 8.270 nan 0.000 0.576 272 D N 0.448 120.859 120.400 0.018 0.000 2.348 272 D HA 0.000 4.640 4.640 0.000 0.000 0.272 272 D C 0.593 176.894 176.300 0.001 0.000 1.237 272 D CA 0.246 54.240 54.000 -0.010 0.000 1.042 272 D CB 0.858 41.630 40.800 -0.047 0.000 1.117 272 D HN 0.092 nan 8.370 nan 0.000 0.548 273 Q N -1.145 118.593 119.800 -0.103 0.000 2.247 273 Q HA 0.044 4.384 4.340 0.000 0.000 0.204 273 Q C 0.228 176.213 176.000 -0.026 0.000 0.872 273 Q CA 0.051 55.707 55.803 -0.246 0.000 0.951 273 Q CB 0.419 28.899 28.738 -0.430 0.000 1.099 273 Q HN 0.372 nan 8.270 nan 0.000 0.501 274 H N -0.108 118.909 119.070 -0.088 0.000 2.538 274 H HA 0.054 4.610 4.556 0.000 0.000 0.286 274 H C 0.364 175.677 175.328 -0.024 0.000 1.035 274 H CA 0.468 56.478 56.048 -0.064 0.000 1.169 274 H CB 0.427 30.156 29.762 -0.055 0.000 1.417 274 H HN 0.253 nan 8.280 nan 0.000 0.567 275 D N -1.661 118.795 120.400 0.094 0.000 2.480 275 D HA 0.021 4.661 4.640 0.000 0.000 0.243 275 D C 0.698 177.072 176.300 0.123 0.000 1.120 275 D CA 0.792 54.856 54.000 0.107 0.000 0.835 275 D CB 1.013 41.908 40.800 0.158 0.000 1.204 275 D HN 0.304 nan 8.370 nan 0.000 0.513 276 T N -3.192 111.453 114.554 0.152 0.000 2.611 276 T HA 0.505 4.855 4.350 0.000 0.000 0.269 276 T C -0.998 173.740 174.700 0.063 0.000 1.032 276 T CA -0.795 61.425 62.100 0.201 0.000 1.178 276 T CB 0.568 69.730 68.868 0.490 0.000 1.651 276 T HN -0.114 nan 8.240 nan 0.000 0.456 277 F N 0.502 120.619 119.950 0.277 0.000 2.495 277 F HA 0.863 5.390 4.527 0.000 0.000 0.327 277 F C -0.796 175.209 175.800 0.343 0.000 1.103 277 F CA -1.733 56.419 58.000 0.253 0.000 0.949 277 F CB 1.169 40.205 39.000 0.060 0.000 1.142 277 F HN 0.420 nan 8.300 nan 0.000 0.457 278 F N 1.208 121.271 119.950 0.188 0.000 2.654 278 F HA 0.606 5.133 4.527 0.000 0.000 0.334 278 F C -0.663 175.197 175.800 0.101 0.000 1.078 278 F CA -1.399 56.682 58.000 0.135 0.000 0.986 278 F CB 1.323 40.380 39.000 0.095 0.000 1.362 278 F HN 0.184 nan 8.300 nan 0.000 0.498 279 L N 2.198 123.569 121.223 0.247 0.000 2.268 279 L HA 0.386 4.726 4.340 0.000 0.000 0.289 279 L C 1.299 178.248 176.870 0.132 0.000 1.064 279 L CA -0.164 54.765 54.840 0.147 0.000 0.824 279 L CB 0.419 42.535 42.059 0.095 0.000 1.202 279 L HN 0.587 nan 8.230 nan 0.000 0.433 280 R N 2.146 122.709 120.500 0.106 0.000 2.193 280 R HA -0.047 4.293 4.340 0.000 0.000 0.229 280 R C 0.275 176.609 176.300 0.056 0.000 1.110 280 R CA 1.091 57.235 56.100 0.073 0.000 0.988 280 R CB -0.301 30.033 30.300 0.055 0.000 0.871 280 R HN 0.688 nan 8.270 nan 0.000 0.458 281 D N 0.564 120.997 120.400 0.055 0.000 2.274 281 D HA 0.014 4.654 4.640 0.000 0.000 0.256 281 D C -1.331 174.994 176.300 0.042 0.000 1.274 281 D CA -0.668 53.357 54.000 0.041 0.000 0.998 281 D CB -0.148 40.673 40.800 0.037 0.000 1.139 281 D HN -0.008 nan 8.370 nan 0.000 0.540 282 P HA -0.222 nan 4.420 nan 0.000 0.218 282 P C -0.029 177.296 177.300 0.041 0.000 1.150 282 P CA 1.687 64.806 63.100 0.032 0.000 0.841 282 P CB -0.326 31.389 31.700 0.025 0.000 0.784 283 A N 0.368 123.218 122.820 0.051 0.000 1.852 283 A HA -0.208 4.112 4.320 0.000 0.000 0.247 283 A C 0.786 178.405 177.584 0.058 0.000 1.259 283 A CA 1.737 53.813 52.037 0.065 0.000 0.749 283 A CB -2.241 16.814 19.000 0.092 0.000 1.176 283 A HN 0.497 nan 8.150 nan 0.000 0.290 284 E N -1.422 118.808 120.200 0.051 0.000 1.311 284 E HA 0.113 4.463 4.350 0.000 0.000 0.196 284 E C 0.457 177.078 176.600 0.035 0.000 0.785 284 E CA 0.506 56.931 56.400 0.043 0.000 0.971 284 E CB -1.151 28.569 29.700 0.033 0.000 4.286 284 E HN 2.076 nan 8.360 nan 0.000 0.577 285 A N 2.858 125.698 122.820 0.034 0.000 2.470 285 A HA -0.006 4.314 4.320 0.000 0.000 0.290 285 A C 0.918 178.518 177.584 0.027 0.000 1.120 285 A CA 0.832 52.884 52.037 0.026 0.000 1.013 285 A CB -0.878 18.136 19.000 0.024 0.000 0.914 285 A HN 0.447 nan 8.150 nan 0.000 0.525 286 L N 1.948 123.182 121.223 0.017 0.000 2.050 286 L HA -0.162 4.178 4.340 0.000 0.000 0.169 286 L C 1.755 178.633 176.870 0.014 0.000 0.678 286 L CA 1.741 56.587 54.840 0.010 0.000 1.441 286 L CB -0.073 41.988 42.059 0.004 0.000 1.341 286 L HN 0.950 nan 8.230 nan 0.000 0.425 287 Q N -1.226 118.579 119.800 0.009 0.000 2.481 287 Q HA -0.224 4.116 4.340 0.000 0.000 0.272 287 Q C -0.618 175.395 176.000 0.023 0.000 1.157 287 Q CA 0.372 56.184 55.803 0.015 0.000 0.935 287 Q CB -1.066 27.681 28.738 0.016 0.000 1.338 287 Q HN 0.422 nan 8.270 nan 0.000 0.494 288 L N 0.233 121.460 121.223 0.007 0.000 2.540 288 L HA 0.248 4.588 4.340 0.000 0.000 0.215 288 L C -0.925 175.950 176.870 0.007 0.000 1.204 288 L CA -0.789 54.053 54.840 0.003 0.000 0.841 288 L CB -0.091 41.912 42.059 -0.093 0.000 1.420 288 L HN 0.205 nan 8.230 nan 0.000 0.519 289 P HA 0.035 nan 4.420 nan 0.000 0.253 289 P C 1.037 178.341 177.300 0.006 0.000 1.459 289 P CA -0.012 63.121 63.100 0.055 0.000 0.908 289 P CB 0.597 32.373 31.700 0.126 0.000 1.470 290 M N 0.968 120.519 119.600 -0.081 0.000 2.165 290 M HA -0.317 4.163 4.480 0.000 0.000 0.245 290 M C 0.805 177.081 176.300 -0.041 0.000 0.969 290 M CA 2.199 57.446 55.300 -0.089 0.000 0.990 290 M CB -1.768 30.808 32.600 -0.040 0.000 1.457 290 M HN 0.041 nan 8.290 nan 0.000 0.379 291 D N -2.093 118.334 120.400 0.045 0.000 2.078 291 D HA -0.199 4.441 4.640 0.000 0.000 0.193 291 D C 1.757 178.139 176.300 0.137 0.000 0.990 291 D CA 1.767 55.823 54.000 0.093 0.000 0.827 291 D CB -0.521 40.365 40.800 0.143 0.000 0.975 291 D HN 0.546 nan 8.370 nan 0.000 0.451 292 Y N 1.721 122.069 120.300 0.081 0.000 2.128 292 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 292 Y C 2.066 177.987 175.900 0.035 0.000 1.154 292 Y CA 0.847 59.025 58.100 0.130 0.000 1.149 292 Y CB -0.684 37.884 38.460 0.180 0.000 0.976 292 Y HN -0.139 nan 8.280 nan 0.000 0.505 293 V N 0.501 120.228 119.914 -0.312 0.000 2.392 293 V HA -0.326 3.794 4.120 0.000 0.000 0.249 293 V C 2.393 178.263 176.094 -0.372 0.000 1.059 293 V CA 2.186 64.177 62.300 -0.514 0.000 1.051 293 V CB -0.872 30.564 31.823 -0.645 0.000 0.658 293 V HN 0.342 nan 8.190 nan 0.000 0.455 294 Q N 0.430 120.110 119.800 -0.200 0.000 2.050 294 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 294 Q C 2.358 178.277 176.000 -0.135 0.000 0.980 294 Q CA 1.760 57.477 55.803 -0.144 0.000 0.840 294 Q CB -0.319 28.389 28.738 -0.049 0.000 0.898 294 Q HN 0.527 nan 8.270 nan 0.000 0.424 295 R N -0.797 119.676 120.500 -0.045 0.000 2.127 295 R HA -0.096 4.244 4.340 0.000 0.000 0.238 295 R C 2.156 178.453 176.300 -0.006 0.000 1.134 295 R CA 1.286 57.412 56.100 0.044 0.000 0.975 295 R CB -0.296 30.135 30.300 0.218 0.000 0.865 295 R HN 0.170 nan 8.270 nan 0.000 0.447 296 V N 1.317 121.123 119.914 -0.180 0.000 2.239 296 V HA -0.250 3.870 4.120 0.000 0.000 0.242 296 V C 2.430 178.303 176.094 -0.369 0.000 1.038 296 V CA 1.696 63.871 62.300 -0.209 0.000 1.002 296 V CB -0.632 30.956 31.823 -0.391 0.000 0.641 296 V HN 0.297 nan 8.190 nan 0.000 0.449 297 K N 0.574 120.471 120.400 -0.838 0.000 2.097 297 K HA -0.334 3.986 4.320 0.000 0.000 0.214 297 K C 2.288 178.693 176.600 -0.325 0.000 1.052 297 K CA 2.543 58.232 56.287 -0.996 0.000 0.932 297 K CB -0.285 31.810 32.500 -0.675 0.000 0.716 297 K HN 0.408 nan 8.250 nan 0.000 0.455 298 R N 0.266 120.655 120.500 -0.185 0.000 2.177 298 R HA -0.163 4.177 4.340 0.000 0.000 0.221 298 R C 2.378 178.673 176.300 -0.009 0.000 1.110 298 R CA 3.091 59.146 56.100 -0.074 0.000 0.875 298 R CB -1.158 29.097 30.300 -0.075 0.000 0.810 298 R HN 0.477 nan 8.270 nan 0.000 0.437 299 T N -1.199 113.364 114.554 0.015 0.000 2.848 299 T HA -0.239 4.111 4.350 0.000 0.000 0.269 299 T C 1.953 176.803 174.700 0.250 0.000 1.081 299 T CA 1.724 63.885 62.100 0.103 0.000 1.125 299 T CB -0.699 68.272 68.868 0.171 0.000 0.848 299 T HN 0.414 nan 8.240 nan 0.000 0.503 300 H N 1.160 120.301 119.070 0.118 0.000 2.389 300 H HA -0.008 4.548 4.556 0.000 0.000 0.299 300 H C 2.754 178.216 175.328 0.223 0.000 1.081 300 H CA 2.009 58.122 56.048 0.108 0.000 1.345 300 H CB 0.081 29.781 29.762 -0.103 0.000 1.393 300 H HN 0.709 nan 8.280 nan 0.000 0.520 301 S N -0.842 114.986 115.700 0.215 0.000 2.506 301 S HA 0.022 4.492 4.470 0.000 0.000 0.230 301 S C 1.819 176.500 174.600 0.135 0.000 1.066 301 S CA -0.128 58.172 58.200 0.166 0.000 0.940 301 S CB 0.222 63.438 63.200 0.028 0.000 0.818 301 S HN 0.326 nan 8.310 nan 0.000 0.518 302 Q N 0.990 120.837 119.800 0.078 0.000 2.391 302 Q HA 0.436 4.776 4.340 0.000 0.000 0.211 302 Q C 1.069 177.089 176.000 0.033 0.000 0.908 302 Q CA 0.318 56.148 55.803 0.046 0.000 0.920 302 Q CB 0.543 29.288 28.738 0.011 0.000 1.056 302 Q HN 0.725 nan 8.270 nan 0.000 0.523 303 G N -0.164 108.662 108.800 0.043 0.000 2.582 303 G HA2 0.172 4.132 3.960 0.000 0.000 0.222 303 G HA3 0.172 4.132 3.960 0.000 0.000 0.222 303 G C -0.096 174.757 174.900 -0.078 0.000 1.311 303 G CA -0.513 44.601 45.100 0.024 0.000 0.915 303 G HN 0.754 nan 8.290 nan 0.000 0.528 304 G N -3.408 105.327 108.800 -0.107 0.000 2.353 304 G HA2 0.538 4.498 3.960 0.000 0.000 0.424 304 G HA3 0.538 4.498 3.960 0.000 0.000 0.424 304 G C 0.207 175.006 174.900 -0.169 0.000 1.320 304 G CA 0.409 45.359 45.100 -0.249 0.000 0.995 304 G HN 2.393 nan 8.290 nan 0.000 0.580 305 Y N -0.936 119.353 120.300 -0.018 0.000 4.538 305 Y HA -0.181 4.369 4.550 -0.000 0.000 0.225 305 Y C 2.255 178.127 175.900 -0.046 0.000 1.074 305 Y CA 2.140 60.219 58.100 -0.035 0.000 1.942 305 Y CB -1.386 37.043 38.460 -0.052 0.000 1.618 305 Y HN 2.650 nan 8.280 nan 0.000 0.642 306 G N -0.933 107.904 108.800 0.061 0.000 2.213 306 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 306 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 306 G C 0.148 175.050 174.900 0.003 0.000 0.992 306 G CA 0.246 45.362 45.100 0.026 0.000 0.632 306 G HN 0.747 nan 8.290 nan 0.000 0.511 307 S N -0.609 115.089 115.700 -0.004 0.000 2.730 307 S HA 0.658 5.128 4.470 0.000 0.000 0.284 307 S C 0.658 175.255 174.600 -0.005 0.000 1.153 307 S CA 0.086 58.275 58.200 -0.018 0.000 0.995 307 S CB 1.342 64.508 63.200 -0.055 0.000 1.058 307 S HN 0.307 nan 8.310 nan 0.000 0.552 308 Q N 1.371 121.170 119.800 -0.001 0.000 2.211 308 Q HA 0.293 4.633 4.340 0.000 0.000 0.301 308 Q C 0.959 176.972 176.000 0.022 0.000 0.884 308 Q CA -0.119 55.690 55.803 0.011 0.000 1.115 308 Q CB 0.419 29.162 28.738 0.009 0.000 1.217 308 Q HN 0.998 nan 8.270 nan 0.000 0.451 309 G N 0.834 109.663 108.800 0.047 0.000 2.595 309 G HA2 -0.338 3.622 3.960 0.000 0.000 0.382 309 G HA3 -0.338 3.622 3.960 0.000 0.000 0.382 309 G C -0.057 174.791 174.900 -0.087 0.000 1.327 309 G CA 0.223 45.355 45.100 0.053 0.000 0.916 309 G HN 0.573 nan 8.290 nan 0.000 0.547 310 Y N 0.685 121.083 120.300 0.163 0.000 2.458 310 Y HA 0.306 4.856 4.550 0.000 0.000 0.256 310 Y C 1.535 177.568 175.900 0.222 0.000 1.159 310 Y CA 0.356 58.533 58.100 0.129 0.000 1.261 310 Y CB 0.363 38.808 38.460 -0.024 0.000 1.119 310 Y HN 0.528 nan 8.280 nan 0.000 0.524 311 K N 0.725 121.336 120.400 0.351 0.000 3.156 311 K HA -0.260 4.060 4.320 0.000 0.000 0.266 311 K C -1.081 175.723 176.600 0.340 0.000 0.966 311 K CA 0.713 57.159 56.287 0.265 0.000 0.719 311 K CB -2.135 30.464 32.500 0.166 0.000 1.333 311 K HN 0.555 nan 8.250 nan 0.000 0.468 312 Y N -2.394 118.002 120.300 0.160 0.000 2.665 312 Y HA 0.585 5.135 4.550 -0.000 0.000 0.336 312 Y C -0.415 175.570 175.900 0.143 0.000 1.085 312 Y CA -2.102 56.076 58.100 0.131 0.000 1.096 312 Y CB 1.035 39.568 38.460 0.122 0.000 1.301 312 Y HN -0.042 nan 8.280 nan 0.000 0.493 313 N N 1.563 120.210 118.700 -0.088 0.000 2.420 313 N HA 0.048 4.788 4.740 0.000 0.000 0.249 313 N C -1.797 173.494 175.510 -0.366 0.000 1.033 313 N CA -0.263 52.679 53.050 -0.179 0.000 0.944 313 N CB 0.401 38.858 38.487 -0.049 0.000 1.113 313 N HN 0.844 nan 8.380 nan 0.000 0.502 314 W N 4.715 125.686 121.300 -0.548 0.000 2.485 314 W HA 0.178 4.838 4.660 0.000 0.000 0.315 314 W C -0.256 176.129 176.519 -0.223 0.000 1.304 314 W CA -0.356 56.703 57.345 -0.475 0.000 1.345 314 W CB 0.325 29.552 29.460 -0.388 0.000 1.368 314 W HN 0.247 nan 8.180 nan 0.000 0.497 315 K N 6.090 126.089 120.400 -0.669 0.000 2.248 315 K HA 0.164 4.484 4.320 0.000 0.000 0.281 315 K C 0.883 176.920 176.600 -0.939 0.000 1.054 315 K CA -0.276 55.684 56.287 -0.545 0.000 0.903 315 K CB 1.188 33.485 32.500 -0.338 0.000 1.077 315 K HN 0.659 nan 8.250 nan 0.000 0.474 316 L N 2.121 122.974 121.223 -0.617 0.000 2.093 316 L HA -0.195 4.145 4.340 0.000 0.000 0.208 316 L C 0.508 177.190 176.870 -0.314 0.000 1.085 316 L CA 1.685 56.221 54.840 -0.507 0.000 0.755 316 L CB 0.108 42.147 42.059 -0.033 0.000 0.904 316 L HN 0.727 nan 8.230 nan 0.000 0.435 317 D N -0.424 119.846 120.400 -0.217 0.000 2.221 317 D HA -0.253 4.387 4.640 0.000 0.000 0.204 317 D C 1.936 178.164 176.300 -0.120 0.000 0.982 317 D CA 1.145 55.070 54.000 -0.125 0.000 0.857 317 D CB 0.133 40.877 40.800 -0.092 0.000 0.934 317 D HN 0.385 nan 8.370 nan 0.000 0.475 318 E N 0.625 120.696 120.200 -0.215 0.000 2.028 318 E HA -0.030 4.320 4.350 0.000 0.000 0.190 318 E C 1.946 178.498 176.600 -0.080 0.000 0.984 318 E CA 1.335 57.645 56.400 -0.149 0.000 0.800 318 E CB -0.456 29.097 29.700 -0.245 0.000 0.758 318 E HN 0.135 nan 8.360 nan 0.000 0.448 319 A N 1.127 123.842 122.820 -0.175 0.000 1.978 319 A HA -0.204 4.116 4.320 0.000 0.000 0.220 319 A C 2.070 179.720 177.584 0.109 0.000 1.170 319 A CA 1.574 53.644 52.037 0.056 0.000 0.636 319 A CB -0.591 18.540 19.000 0.218 0.000 0.810 319 A HN 0.146 nan 8.150 nan 0.000 0.448 320 R N 0.461 120.982 120.500 0.034 0.000 2.193 320 R HA -0.027 4.313 4.340 0.000 0.000 0.229 320 R C 0.140 176.486 176.300 0.076 0.000 1.110 320 R CA 0.514 56.645 56.100 0.051 0.000 0.988 320 R CB -0.502 29.807 30.300 0.015 0.000 0.871 320 R HN 0.508 nan 8.270 nan 0.000 0.458 321 K N 2.590 123.045 120.400 0.092 0.000 2.430 321 K HA -0.011 4.309 4.320 0.000 0.000 0.280 321 K C -0.078 176.569 176.600 0.079 0.000 1.063 321 K CA 0.125 56.492 56.287 0.132 0.000 1.071 321 K CB 0.158 32.805 32.500 0.244 0.000 0.899 321 K HN -0.019 nan 8.250 nan 0.000 0.473 322 N N 2.309 121.054 118.700 0.074 0.000 2.467 322 N HA 0.418 5.158 4.740 0.000 0.000 0.262 322 N C -0.375 175.108 175.510 -0.046 0.000 1.234 322 N CA -0.312 52.757 53.050 0.032 0.000 0.952 322 N CB 0.571 39.090 38.487 0.054 0.000 1.158 322 N HN 0.373 nan 8.380 nan 0.000 0.463 323 L N -2.566 118.612 121.223 -0.075 0.000 2.816 323 L HA 0.601 4.941 4.340 0.000 0.000 0.262 323 L C -1.526 175.329 176.870 -0.026 0.000 1.106 323 L CA -0.949 53.816 54.840 -0.124 0.000 0.973 323 L CB 1.013 42.845 42.059 -0.379 0.000 1.570 323 L HN 0.221 nan 8.230 nan 0.000 0.379 324 L N 1.883 123.112 121.223 0.009 0.000 2.262 324 L HA 0.531 4.871 4.340 0.000 0.000 0.288 324 L C 0.291 177.250 176.870 0.147 0.000 1.035 324 L CA -0.556 54.353 54.840 0.114 0.000 0.820 324 L CB 1.166 43.128 42.059 -0.161 0.000 1.204 324 L HN 0.677 nan 8.230 nan 0.000 0.424 325 R N 1.526 122.064 120.500 0.063 0.000 2.870 325 R HA -0.169 4.171 4.340 0.000 0.000 0.283 325 R C 1.254 177.419 176.300 -0.226 0.000 0.805 325 R CA 0.885 56.900 56.100 -0.143 0.000 1.110 325 R CB 0.394 30.595 30.300 -0.164 0.000 0.900 325 R HN 0.797 nan 8.270 nan 0.000 0.406 326 T N 0.746 115.115 114.554 -0.308 0.000 3.054 326 T HA 0.014 4.364 4.350 0.000 0.000 0.259 326 T C 0.029 174.590 174.700 -0.231 0.000 1.092 326 T CA 0.698 62.654 62.100 -0.239 0.000 1.121 326 T CB -0.181 68.567 68.868 -0.199 0.000 0.912 326 T HN 0.851 nan 8.240 nan 0.000 0.489 327 H N -1.799 117.174 119.070 -0.162 0.000 3.068 327 H HA 0.484 5.040 4.556 0.000 0.000 0.342 327 H C 0.576 175.774 175.328 -0.217 0.000 1.284 327 H CA -0.709 55.237 56.048 -0.169 0.000 1.181 327 H CB 0.399 30.125 29.762 -0.060 0.000 1.898 327 H HN -0.033 nan 8.280 nan 0.000 0.540 328 T N -2.139 112.380 114.554 -0.058 0.000 3.051 328 T HA -0.129 4.221 4.350 0.000 0.000 0.269 328 T C 1.251 175.874 174.700 -0.129 0.000 1.127 328 T CA 1.349 63.371 62.100 -0.130 0.000 1.107 328 T CB -0.728 68.026 68.868 -0.191 0.000 0.898 328 T HN 0.650 nan 8.240 nan 0.000 0.517 329 T N 2.785 117.224 114.554 -0.190 0.000 2.778 329 T HA -0.170 4.180 4.350 0.000 0.000 0.269 329 T C 2.403 176.964 174.700 -0.231 0.000 1.050 329 T CA 1.668 63.575 62.100 -0.323 0.000 1.137 329 T CB -0.606 67.795 68.868 -0.778 0.000 0.860 329 T HN 0.807 nan 8.240 nan 0.000 0.468 330 S N 2.119 117.772 115.700 -0.079 0.000 2.368 330 S HA -0.064 4.406 4.470 0.000 0.000 0.225 330 S C 2.464 177.024 174.600 -0.067 0.000 1.030 330 S CA 0.987 59.168 58.200 -0.031 0.000 0.999 330 S CB -0.757 62.436 63.200 -0.012 0.000 0.844 330 S HN 0.528 nan 8.310 nan 0.000 0.459 331 A N 1.808 124.557 122.820 -0.119 0.000 1.940 331 A HA -0.062 4.258 4.320 0.000 0.000 0.219 331 A C 2.470 179.953 177.584 -0.167 0.000 1.176 331 A CA 2.075 54.009 52.037 -0.173 0.000 0.631 331 A CB -1.280 17.604 19.000 -0.193 0.000 0.814 331 A HN 0.581 nan 8.150 nan 0.000 0.446 332 S N -0.273 115.351 115.700 -0.126 0.000 2.383 332 S HA 0.021 4.491 4.470 0.000 0.000 0.227 332 S C 2.315 176.878 174.600 -0.062 0.000 1.026 332 S CA 1.034 59.194 58.200 -0.066 0.000 0.981 332 S CB -0.478 62.731 63.200 0.017 0.000 0.818 332 S HN 0.816 nan 8.310 nan 0.000 0.472 333 A N 2.673 125.446 122.820 -0.077 0.000 1.865 333 A HA -0.176 4.144 4.320 0.000 0.000 0.217 333 A C 2.193 179.901 177.584 0.206 0.000 1.191 333 A CA 1.299 53.368 52.037 0.052 0.000 0.623 333 A CB -0.524 18.575 19.000 0.165 0.000 0.826 333 A HN 0.317 nan 8.150 nan 0.000 0.444 334 R N -0.660 119.834 120.500 -0.010 0.000 2.103 334 R HA -0.194 4.146 4.340 0.000 0.000 0.234 334 R C 2.565 178.785 176.300 -0.132 0.000 1.132 334 R CA 1.578 57.465 56.100 -0.354 0.000 0.925 334 R CB -1.212 28.780 30.300 -0.514 0.000 0.842 334 R HN 0.532 nan 8.270 nan 0.000 0.430 335 A N 1.584 124.304 122.820 -0.167 0.000 1.896 335 A HA -0.209 4.111 4.320 0.000 0.000 0.220 335 A C 2.450 180.045 177.584 0.019 0.000 1.206 335 A CA 1.739 53.662 52.037 -0.190 0.000 0.647 335 A CB -0.860 17.925 19.000 -0.359 0.000 0.828 335 A HN 0.255 nan 8.150 nan 0.000 0.455 336 L N -2.568 118.721 121.223 0.109 0.000 2.046 336 L HA -0.196 4.144 4.340 0.000 0.000 0.208 336 L C 2.604 179.543 176.870 0.115 0.000 1.077 336 L CA 1.890 56.827 54.840 0.161 0.000 0.747 336 L CB -0.661 41.468 42.059 0.118 0.000 0.896 336 L HN 0.625 nan 8.230 nan 0.000 0.432 337 Y N 0.841 121.151 120.300 0.015 0.000 2.128 337 Y HA -0.303 4.247 4.550 0.000 0.000 0.284 337 Y C 2.850 178.736 175.900 -0.024 0.000 1.154 337 Y CA 1.621 59.702 58.100 -0.032 0.000 1.149 337 Y CB -0.155 38.357 38.460 0.086 0.000 0.976 337 Y HN -0.042 nan 8.280 nan 0.000 0.505 338 R N -0.319 120.236 120.500 0.093 0.000 2.094 338 R HA -0.231 4.109 4.340 0.000 0.000 0.239 338 R C 2.232 178.495 176.300 -0.062 0.000 1.137 338 R CA 1.849 57.947 56.100 -0.004 0.000 0.943 338 R CB -0.845 29.445 30.300 -0.016 0.000 0.850 338 R HN 0.442 nan 8.270 nan 0.000 0.433 339 L N 0.734 121.963 121.223 0.011 0.000 2.043 339 L HA -0.173 4.167 4.340 0.000 0.000 0.212 339 L C 2.131 179.009 176.870 0.013 0.000 1.075 339 L CA 2.184 57.052 54.840 0.046 0.000 0.752 339 L CB -0.654 41.502 42.059 0.160 0.000 0.891 339 L HN 0.183 nan 8.230 nan 0.000 0.432 340 A N -1.324 121.468 122.820 -0.047 0.000 2.131 340 A HA -0.182 4.138 4.320 0.000 0.000 0.220 340 A C 1.988 179.492 177.584 -0.133 0.000 1.158 340 A CA 1.510 53.497 52.037 -0.083 0.000 0.665 340 A CB -0.437 18.440 19.000 -0.206 0.000 0.795 340 A HN 0.665 nan 8.150 nan 0.000 0.460 341 Q N 0.095 119.785 119.800 -0.183 0.000 2.424 341 Q HA 0.104 4.444 4.340 0.000 0.000 0.204 341 Q C 0.070 176.031 176.000 -0.065 0.000 0.933 341 Q CA 0.311 56.026 55.803 -0.147 0.000 0.929 341 Q CB -0.091 28.542 28.738 -0.174 0.000 1.037 341 Q HN 0.589 nan 8.270 nan 0.000 0.511 342 K N 1.912 122.286 120.400 -0.043 0.000 2.451 342 K HA -0.020 4.300 4.320 0.000 0.000 0.280 342 K C 1.122 177.715 176.600 -0.012 0.000 1.020 342 K CA -0.105 56.163 56.287 -0.032 0.000 1.008 342 K CB 0.719 33.187 32.500 -0.053 0.000 0.917 342 K HN -0.096 nan 8.250 nan 0.000 0.478 343 K N 1.879 122.270 120.400 -0.014 0.000 1.976 343 K HA -0.188 4.132 4.320 0.000 0.000 0.233 343 K C -1.176 175.434 176.600 0.016 0.000 1.032 343 K CA 1.694 57.980 56.287 -0.002 0.000 1.032 343 K CB -1.701 30.794 32.500 -0.007 0.000 0.733 343 K HN 0.626 nan 8.250 nan 0.000 0.448 344 P HA 0.196 nan 4.420 nan 0.000 0.296 344 P C -0.673 176.665 177.300 0.063 0.000 1.310 344 P CA -0.785 62.345 63.100 0.051 0.000 0.900 344 P CB 0.814 32.534 31.700 0.033 0.000 1.111 345 F N 1.530 121.480 119.950 -0.000 0.000 2.506 345 F HA 0.372 4.899 4.527 -0.000 0.000 0.351 345 F C 0.181 175.958 175.800 -0.038 0.000 1.136 345 F CA 0.931 58.925 58.000 -0.011 0.000 1.298 345 F CB 0.769 39.784 39.000 0.025 0.000 1.145 345 F HN 0.298 nan 8.300 nan 0.000 0.593 346 T N 7.755 121.532 114.554 -1.295 0.000 3.011 346 T HA 0.390 4.740 4.350 0.000 0.000 0.303 346 T C -2.883 171.007 174.700 -1.351 0.000 0.997 346 T CA -1.889 59.627 62.100 -0.973 0.000 1.007 346 T CB 1.045 69.630 68.868 -0.471 0.000 1.017 346 T HN 0.518 nan 8.240 nan 0.000 0.443 347 P HA 0.267 nan 4.420 nan 0.000 0.266 347 P C -0.423 176.623 177.300 -0.423 0.000 1.193 347 P CA -0.062 62.758 63.100 -0.466 0.000 0.770 347 P CB 0.713 32.277 31.700 -0.225 0.000 0.836 348 V N -1.416 118.275 119.914 -0.371 0.000 3.203 348 V HA 0.686 4.806 4.120 0.000 0.000 0.305 348 V C -1.104 174.689 176.094 -0.502 0.000 1.361 348 V CA -1.069 60.935 62.300 -0.493 0.000 1.066 348 V CB 2.256 33.610 31.823 -0.781 0.000 1.085 348 V HN 0.399 nan 8.190 nan 0.000 0.456 349 K N 1.038 121.091 120.400 -0.579 0.000 2.687 349 K HA 0.617 4.937 4.320 0.000 0.000 0.249 349 K C -2.152 174.379 176.600 -0.114 0.000 0.994 349 K CA -0.356 55.614 56.287 -0.528 0.000 0.913 349 K CB 1.762 33.587 32.500 -1.125 0.000 1.202 349 K HN 0.683 nan 8.250 nan 0.000 0.460 350 Y N 1.976 122.417 120.300 0.235 0.000 2.528 350 Y HA 0.638 5.188 4.550 0.000 0.000 0.335 350 Y C -0.046 176.026 175.900 0.287 0.000 1.093 350 Y CA -1.412 56.812 58.100 0.206 0.000 1.134 350 Y CB 1.127 39.607 38.460 0.034 0.000 1.253 350 Y HN 0.503 nan 8.280 nan 0.000 0.478 351 F N -1.106 118.855 119.950 0.018 0.000 2.693 351 F HA 0.807 5.334 4.527 -0.000 0.000 0.309 351 F C -1.387 174.160 175.800 -0.422 0.000 1.129 351 F CA -1.118 56.561 58.000 -0.534 0.000 0.948 351 F CB 1.823 40.025 39.000 -1.330 0.000 1.315 351 F HN 0.446 nan 8.300 nan 0.000 0.447 352 S N 2.029 117.396 115.700 -0.556 0.000 2.560 352 S HA 0.706 5.176 4.470 0.000 0.000 0.283 352 S C -1.697 172.761 174.600 -0.237 0.000 1.141 352 S CA -0.813 57.089 58.200 -0.497 0.000 0.902 352 S CB 1.024 63.980 63.200 -0.406 0.000 1.104 352 S HN 0.895 nan 8.310 nan 0.000 0.454 353 I N 2.691 123.179 120.570 -0.136 0.000 2.420 353 I HA 0.544 4.714 4.170 0.000 0.000 0.282 353 I C -0.679 175.394 176.117 -0.073 0.000 1.019 353 I CA -0.265 61.000 61.300 -0.060 0.000 1.130 353 I CB 1.295 39.333 38.000 0.063 0.000 1.262 353 I HN 0.658 nan 8.210 nan 0.000 0.454 354 D N 4.668 124.989 120.400 -0.131 0.000 2.781 354 D HA 0.517 5.157 4.640 0.000 0.000 0.295 354 D C -0.578 175.552 176.300 -0.285 0.000 1.143 354 D CA -0.720 53.202 54.000 -0.132 0.000 1.076 354 D CB 2.262 42.980 40.800 -0.136 0.000 1.444 354 D HN 0.293 nan 8.370 nan 0.000 0.567 355 R N 0.006 120.268 120.500 -0.398 0.000 2.486 355 R HA 0.589 4.929 4.340 0.000 0.000 0.286 355 R C -0.248 175.526 176.300 -0.877 0.000 0.999 355 R CA -0.717 54.950 56.100 -0.722 0.000 0.993 355 R CB 1.672 31.499 30.300 -0.789 0.000 1.084 355 R HN 0.221 nan 8.270 nan 0.000 0.487 356 V N -1.144 118.227 119.914 -0.906 0.000 3.158 356 V HA 0.656 4.776 4.120 0.000 0.000 0.315 356 V C -0.813 174.768 176.094 -0.855 0.000 1.148 356 V CA -1.031 60.733 62.300 -0.892 0.000 1.042 356 V CB 1.728 33.248 31.823 -0.505 0.000 1.101 356 V HN 0.611 nan 8.190 nan 0.000 0.448 357 F N 0.687 120.496 119.950 -0.235 0.000 2.513 357 F HA 0.662 5.189 4.527 0.000 0.000 0.358 357 F C 0.444 176.237 175.800 -0.011 0.000 1.118 357 F CA -0.654 57.166 58.000 -0.300 0.000 1.037 357 F CB 1.493 40.109 39.000 -0.641 0.000 1.276 357 F HN 0.314 nan 8.300 nan 0.000 0.446 358 R N 1.837 122.545 120.500 0.346 0.000 2.562 358 R HA 0.397 4.737 4.340 0.000 0.000 0.298 358 R C -1.130 175.469 176.300 0.498 0.000 0.961 358 R CA -1.080 55.266 56.100 0.408 0.000 0.881 358 R CB 2.158 32.636 30.300 0.296 0.000 1.159 358 R HN 0.426 nan 8.270 nan 0.000 0.450 359 N N 1.412 120.365 118.700 0.421 0.000 2.399 359 N HA 0.144 4.884 4.740 0.000 0.000 0.284 359 N C -0.546 174.996 175.510 0.054 0.000 1.025 359 N CA -0.176 52.968 53.050 0.157 0.000 0.885 359 N CB 1.601 39.869 38.487 -0.366 0.000 1.339 359 N HN 0.807 nan 8.380 nan 0.000 0.487 360 E N 1.462 121.686 120.200 0.040 0.000 3.760 360 E HA 0.266 4.616 4.350 0.000 0.000 0.260 360 E C -0.957 175.648 176.600 0.007 0.000 1.261 360 E CA 0.008 56.422 56.400 0.025 0.000 1.765 360 E CB 0.646 30.381 29.700 0.058 0.000 1.932 360 E HN 0.407 nan 8.360 nan 0.000 0.787 361 T N 1.768 116.336 114.554 0.022 0.000 3.103 361 T HA 0.349 4.699 4.350 0.000 0.000 0.352 361 T C -1.033 173.680 174.700 0.023 0.000 1.048 361 T CA -0.434 61.675 62.100 0.015 0.000 1.175 361 T CB 0.816 69.694 68.868 0.016 0.000 1.029 361 T HN 0.071 nan 8.240 nan 0.000 0.498 362 L N 4.672 125.910 121.223 0.025 0.000 2.546 362 L HA 0.171 4.511 4.340 0.000 0.000 0.272 362 L C 0.739 177.627 176.870 0.029 0.000 1.327 362 L CA 0.311 55.171 54.840 0.034 0.000 1.199 362 L CB -1.260 40.823 42.059 0.040 0.000 1.401 362 L HN 0.624 nan 8.230 nan 0.000 0.440 363 D N 0.509 120.926 120.400 0.028 0.000 2.589 363 D HA 0.550 5.190 4.640 0.000 0.000 0.268 363 D C 0.705 177.023 176.300 0.030 0.000 1.182 363 D CA -0.370 53.645 54.000 0.025 0.000 1.087 363 D CB 0.624 41.435 40.800 0.019 0.000 1.186 363 D HN 0.051 nan 8.370 nan 0.000 0.620 364 A N -1.073 121.762 122.820 0.025 0.000 2.462 364 A HA 0.264 4.584 4.320 0.000 0.000 0.261 364 A C 0.920 178.519 177.584 0.025 0.000 1.323 364 A CA -0.032 52.023 52.037 0.029 0.000 0.913 364 A CB -0.877 18.138 19.000 0.025 0.000 1.028 364 A HN 0.472 nan 8.150 nan 0.000 0.511 365 T N -1.375 113.190 114.554 0.017 0.000 3.146 365 T HA 0.191 4.541 4.350 0.000 0.000 0.235 365 T C 0.461 175.167 174.700 0.010 0.000 0.985 365 T CA 0.650 62.739 62.100 -0.019 0.000 1.265 365 T CB -0.094 68.743 68.868 -0.052 0.000 0.946 365 T HN 0.589 nan 8.240 nan 0.000 0.418 366 H N 0.075 119.098 119.070 -0.078 0.000 2.637 366 H HA 0.417 4.973 4.556 0.000 0.000 0.363 366 H C -0.266 174.987 175.328 -0.124 0.000 1.131 366 H CA -1.159 54.794 56.048 -0.158 0.000 1.183 366 H CB 1.450 31.025 29.762 -0.311 0.000 1.637 366 H HN -0.031 nan 8.280 nan 0.000 0.531 367 L N 0.951 122.155 121.223 -0.031 0.000 2.498 367 L HA 0.044 4.384 4.340 0.000 0.000 0.159 367 L C 1.568 178.426 176.870 -0.020 0.000 0.961 367 L CA 1.161 55.994 54.840 -0.010 0.000 1.333 367 L CB -0.502 41.567 42.059 0.016 0.000 1.855 367 L HN 0.785 nan 8.230 nan 0.000 0.451 368 A N -1.106 121.737 122.820 0.038 0.000 2.390 368 A HA 0.201 4.521 4.320 0.000 0.000 0.232 368 A C 0.194 177.868 177.584 0.151 0.000 1.233 368 A CA 0.098 52.201 52.037 0.110 0.000 0.907 368 A CB 0.037 19.125 19.000 0.147 0.000 0.967 368 A HN 0.743 nan 8.150 nan 0.000 0.512 369 E N -1.245 119.021 120.200 0.110 0.000 2.389 369 E HA 0.534 4.884 4.350 0.000 0.000 0.281 369 E C -1.025 175.702 176.600 0.211 0.000 1.072 369 E CA -0.857 55.657 56.400 0.191 0.000 0.845 369 E CB 0.821 30.634 29.700 0.189 0.000 1.239 369 E HN 0.426 nan 8.360 nan 0.000 0.434 370 F N -1.142 118.621 119.950 -0.313 0.000 3.215 370 F HA 0.558 5.085 4.527 0.000 0.000 0.326 370 F C -1.621 173.887 175.800 -0.488 0.000 1.189 370 F CA -1.349 56.447 58.000 -0.340 0.000 0.905 370 F CB 0.292 39.109 39.000 -0.305 0.000 1.485 370 F HN 0.463 nan 8.300 nan 0.000 0.508 371 H N 0.765 119.671 119.070 -0.274 0.000 2.597 371 H HA 0.470 5.026 4.556 0.000 0.000 0.303 371 H C -0.782 174.248 175.328 -0.496 0.000 1.057 371 H CA -0.376 55.452 56.048 -0.366 0.000 1.261 371 H CB 1.124 30.767 29.762 -0.199 0.000 1.397 371 H HN 0.595 nan 8.280 nan 0.000 0.461 372 Q N 4.481 123.980 119.800 -0.502 0.000 2.325 372 Q HA 0.356 4.696 4.340 0.000 0.000 0.262 372 Q C -0.673 175.176 176.000 -0.253 0.000 0.968 372 Q CA -0.965 54.581 55.803 -0.428 0.000 0.877 372 Q CB 1.137 29.564 28.738 -0.518 0.000 1.253 372 Q HN 0.798 nan 8.270 nan 0.000 0.448 373 I N 1.039 121.500 120.570 -0.181 0.000 2.437 373 I HA 0.628 4.798 4.170 0.000 0.000 0.298 373 I C -1.117 174.891 176.117 -0.182 0.000 0.984 373 I CA -0.485 60.742 61.300 -0.121 0.000 1.214 373 I CB 1.738 39.747 38.000 0.015 0.000 1.365 373 I HN 0.738 nan 8.210 nan 0.000 0.469 374 E N 4.212 124.241 120.200 -0.285 0.000 2.292 374 E HA 0.701 5.051 4.350 0.000 0.000 0.272 374 E C -1.242 174.971 176.600 -0.644 0.000 0.881 374 E CA -0.926 55.221 56.400 -0.421 0.000 0.754 374 E CB 2.163 31.696 29.700 -0.279 0.000 1.201 374 E HN 0.975 nan 8.360 nan 0.000 0.425 375 G N 1.658 109.852 108.800 -1.011 0.000 2.513 375 G HA2 0.565 4.525 3.960 0.000 0.000 0.317 375 G HA3 0.565 4.525 3.960 0.000 0.000 0.317 375 G C -1.479 173.161 174.900 -0.434 0.000 1.277 375 G CA -0.545 43.914 45.100 -1.069 0.000 0.955 375 G HN 0.433 nan 8.290 nan 0.000 0.484 376 V N 2.232 122.226 119.914 0.135 0.000 2.760 376 V HA 0.784 4.904 4.120 0.000 0.000 0.309 376 V C -1.313 175.015 176.094 0.389 0.000 1.077 376 V CA -0.594 61.881 62.300 0.291 0.000 0.910 376 V CB 1.982 33.973 31.823 0.280 0.000 1.008 376 V HN 0.613 nan 8.190 nan 0.000 0.424 377 V N 5.867 125.963 119.914 0.304 0.000 2.487 377 V HA 0.894 5.014 4.120 0.000 0.000 0.298 377 V C 0.205 176.351 176.094 0.087 0.000 1.028 377 V CA 0.070 62.455 62.300 0.143 0.000 0.860 377 V CB 1.653 33.581 31.823 0.175 0.000 0.991 377 V HN 1.286 nan 8.190 nan 0.000 0.427 378 A N 3.422 126.254 122.820 0.020 0.000 2.363 378 A HA 0.809 5.129 4.320 0.000 0.000 0.296 378 A C -0.846 176.821 177.584 0.138 0.000 1.237 378 A CA -0.291 51.810 52.037 0.107 0.000 0.773 378 A CB 1.060 20.166 19.000 0.176 0.000 1.153 378 A HN 0.756 nan 8.150 nan 0.000 0.473 379 D N 0.083 120.534 120.400 0.085 0.000 2.867 379 D HA 0.347 4.987 4.640 0.000 0.000 0.308 379 D C -0.855 175.456 176.300 0.018 0.000 1.202 379 D CA -0.383 53.636 54.000 0.030 0.000 1.035 379 D CB 0.892 41.665 40.800 -0.046 0.000 1.427 379 D HN 0.641 nan 8.370 nan 0.000 0.570 380 H N -0.758 118.336 119.070 0.039 0.000 2.517 380 H HA 0.478 5.034 4.556 0.000 0.000 0.317 380 H C 0.596 175.934 175.328 0.017 0.000 1.080 380 H CA -0.040 56.003 56.048 -0.008 0.000 1.301 380 H CB 1.333 31.099 29.762 0.007 0.000 1.425 380 H HN 0.580 nan 8.280 nan 0.000 0.471 381 G N 3.799 112.683 108.800 0.140 0.000 2.295 381 G HA2 -0.281 3.679 3.960 0.000 0.000 0.287 381 G HA3 -0.281 3.679 3.960 0.000 0.000 0.287 381 G C -0.057 174.958 174.900 0.192 0.000 1.055 381 G CA -0.241 44.931 45.100 0.120 0.000 0.922 381 G HN 0.479 nan 8.290 nan 0.000 0.503 382 L N 0.843 122.178 121.223 0.187 0.000 2.380 382 L HA 0.548 4.888 4.340 0.000 0.000 0.273 382 L C 1.362 178.393 176.870 0.267 0.000 1.138 382 L CA 0.214 55.268 54.840 0.357 0.000 0.832 382 L CB 1.013 43.176 42.059 0.173 0.000 1.124 382 L HN 0.483 nan 8.230 nan 0.000 0.454 383 T N -0.670 114.020 114.554 0.227 0.000 2.949 383 T HA 0.282 4.632 4.350 0.000 0.000 0.287 383 T C 0.724 175.385 174.700 -0.066 0.000 1.034 383 T CA -0.883 61.172 62.100 -0.075 0.000 1.018 383 T CB 1.553 70.245 68.868 -0.293 0.000 1.135 383 T HN 0.405 nan 8.240 nan 0.000 0.532 384 L N 1.693 122.865 121.223 -0.086 0.000 2.127 384 L HA 0.136 4.476 4.340 0.000 0.000 0.211 384 L C 2.487 179.264 176.870 -0.155 0.000 1.089 384 L CA 2.536 57.316 54.840 -0.099 0.000 0.757 384 L CB -1.232 40.767 42.059 -0.101 0.000 0.899 384 L HN 0.997 nan 8.230 nan 0.000 0.434 385 G N -2.009 106.678 108.800 -0.188 0.000 2.422 385 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 385 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 385 G C 1.361 176.188 174.900 -0.122 0.000 1.146 385 G CA 1.093 46.074 45.100 -0.198 0.000 0.769 385 G HN 0.605 nan 8.290 nan 0.000 0.547 386 H N -0.715 118.316 119.070 -0.066 0.000 2.321 386 H HA 0.006 4.562 4.556 -0.000 0.000 0.300 386 H C 2.512 177.801 175.328 -0.064 0.000 1.087 386 H CA 0.737 56.759 56.048 -0.042 0.000 1.319 386 H CB -0.007 29.746 29.762 -0.014 0.000 1.379 386 H HN 0.133 nan 8.280 nan 0.000 0.501 387 L N 0.755 122.013 121.223 0.057 0.000 2.013 387 L HA -0.248 4.092 4.340 0.000 0.000 0.212 387 L C 2.050 178.840 176.870 -0.133 0.000 1.073 387 L CA 1.823 56.645 54.840 -0.030 0.000 0.753 387 L CB -0.632 41.402 42.059 -0.041 0.000 0.890 387 L HN 0.445 nan 8.230 nan 0.000 0.432 388 M N -0.788 118.673 119.600 -0.232 0.000 2.086 388 M HA -0.140 4.340 4.480 0.000 0.000 0.261 388 M C 2.159 178.426 176.300 -0.056 0.000 1.067 388 M CA 1.852 56.932 55.300 -0.366 0.000 1.116 388 M CB -0.882 31.334 32.600 -0.640 0.000 1.348 388 M HN 0.375 nan 8.290 nan 0.000 0.407 389 G N -0.262 108.525 108.800 -0.022 0.000 2.446 389 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 389 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 389 G C 1.448 176.365 174.900 0.028 0.000 1.168 389 G CA 1.114 46.240 45.100 0.044 0.000 0.771 389 G HN 0.325 nan 8.290 nan 0.000 0.551 390 V N 0.974 120.876 119.914 -0.020 0.000 2.295 390 V HA -0.156 3.964 4.120 0.000 0.000 0.246 390 V C 2.932 178.897 176.094 -0.215 0.000 1.049 390 V CA 1.600 63.849 62.300 -0.086 0.000 1.024 390 V CB -0.548 31.202 31.823 -0.122 0.000 0.648 390 V HN 0.347 nan 8.190 nan 0.000 0.447 391 L N -0.397 120.663 121.223 -0.272 0.000 2.043 391 L HA -0.244 4.096 4.340 0.000 0.000 0.212 391 L C 2.770 179.733 176.870 0.155 0.000 1.075 391 L CA 2.031 56.749 54.840 -0.203 0.000 0.752 391 L CB -0.573 41.526 42.059 0.067 0.000 0.891 391 L HN 0.293 nan 8.230 nan 0.000 0.432 392 R N 0.080 120.696 120.500 0.194 0.000 2.073 392 R HA -0.219 4.121 4.340 0.000 0.000 0.234 392 R C 2.210 178.593 176.300 0.139 0.000 1.134 392 R CA 1.652 57.882 56.100 0.217 0.000 0.952 392 R CB -0.031 30.383 30.300 0.191 0.000 0.850 392 R HN 0.174 nan 8.270 nan 0.000 0.433 393 E N -0.122 120.120 120.200 0.071 0.000 2.077 393 E HA -0.193 4.157 4.350 0.000 0.000 0.193 393 E C 1.513 178.101 176.600 -0.021 0.000 0.989 393 E CA 1.383 57.798 56.400 0.026 0.000 0.800 393 E CB -0.342 29.372 29.700 0.024 0.000 0.746 393 E HN 0.349 nan 8.360 nan 0.000 0.452 394 F N -0.374 119.433 119.950 -0.239 0.000 2.051 394 F HA -0.147 4.380 4.527 -0.000 0.000 0.296 394 F C 1.665 177.218 175.800 -0.411 0.000 1.122 394 F CA 1.471 59.223 58.000 -0.413 0.000 1.201 394 F CB -0.462 38.163 39.000 -0.625 0.000 0.978 394 F HN 0.025 nan 8.300 nan 0.000 0.472 395 F N 0.018 120.089 119.950 0.202 0.000 2.722 395 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 395 F C 2.190 177.964 175.800 -0.042 0.000 1.175 395 F CA 1.150 59.206 58.000 0.094 0.000 1.462 395 F CB -0.652 38.437 39.000 0.148 0.000 1.111 395 F HN -0.040 nan 8.300 nan 0.000 0.592 396 T N -0.944 113.633 114.554 0.039 0.000 2.976 396 T HA -0.063 4.287 4.350 0.000 0.000 0.257 396 T C 1.691 176.330 174.700 -0.102 0.000 1.051 396 T CA 0.658 62.757 62.100 -0.002 0.000 1.141 396 T CB -0.020 68.850 68.868 0.003 0.000 0.881 396 T HN 0.155 nan 8.240 nan 0.000 0.461 397 K N 0.761 121.030 120.400 -0.219 0.000 2.555 397 K HA 0.147 4.467 4.320 0.000 0.000 0.193 397 K C 0.672 177.060 176.600 -0.354 0.000 1.032 397 K CA 0.298 56.412 56.287 -0.289 0.000 1.004 397 K CB 0.097 32.367 32.500 -0.383 0.000 0.804 397 K HN 0.126 nan 8.250 nan 0.000 0.496 398 L N -0.450 120.593 121.223 -0.301 0.000 2.766 398 L HA 0.239 4.579 4.340 0.000 0.000 0.242 398 L C 0.420 177.243 176.870 -0.079 0.000 1.136 398 L CA 0.386 55.070 54.840 -0.260 0.000 0.933 398 L CB 0.612 42.525 42.059 -0.245 0.000 1.241 398 L HN 0.281 nan 8.230 nan 0.000 0.522 399 G N 1.310 110.076 108.800 -0.056 0.000 2.368 399 G HA2 -0.232 3.728 3.960 0.000 0.000 0.290 399 G HA3 -0.232 3.728 3.960 0.000 0.000 0.290 399 G C -0.189 174.731 174.900 0.033 0.000 1.098 399 G CA 0.374 45.466 45.100 -0.012 0.000 1.073 399 G HN 0.244 nan 8.290 nan 0.000 0.511 400 I N -0.505 120.104 120.570 0.064 0.000 2.644 400 I HA 0.442 4.612 4.170 0.000 0.000 0.291 400 I C 0.691 176.853 176.117 0.076 0.000 1.180 400 I CA -0.778 60.570 61.300 0.079 0.000 1.040 400 I CB 2.248 40.326 38.000 0.130 0.000 1.255 400 I HN 0.067 nan 8.210 nan 0.000 0.422 401 T N 1.050 115.632 114.554 0.047 0.000 2.964 401 T HA 0.076 4.426 4.350 0.000 0.000 0.250 401 T C 0.604 175.345 174.700 0.068 0.000 0.982 401 T CA -0.046 62.087 62.100 0.055 0.000 0.959 401 T CB 0.242 69.132 68.868 0.037 0.000 1.141 401 T HN 0.422 nan 8.240 nan 0.000 0.494 402 Q N 2.162 121.995 119.800 0.056 0.000 2.613 402 Q HA 0.276 4.616 4.340 0.000 0.000 0.228 402 Q C -0.764 175.367 176.000 0.218 0.000 1.318 402 Q CA 0.332 56.204 55.803 0.116 0.000 0.907 402 Q CB -0.393 28.334 28.738 -0.019 0.000 1.593 402 Q HN 0.494 nan 8.270 nan 0.000 0.559 403 L N 2.424 123.744 121.223 0.163 0.000 2.313 403 L HA 0.487 4.827 4.340 0.000 0.000 0.283 403 L C 0.043 176.821 176.870 -0.153 0.000 1.013 403 L CA -0.388 54.438 54.840 -0.022 0.000 0.816 403 L CB 1.416 43.365 42.059 -0.184 0.000 1.236 403 L HN 0.271 nan 8.230 nan 0.000 0.419 404 R N 3.138 123.454 120.500 -0.308 0.000 2.538 404 R HA 0.504 4.844 4.340 0.000 0.000 0.292 404 R C -1.460 174.552 176.300 -0.480 0.000 1.008 404 R CA -0.587 55.232 56.100 -0.468 0.000 0.896 404 R CB 2.157 32.005 30.300 -0.754 0.000 1.187 404 R HN 0.294 nan 8.270 nan 0.000 0.440 405 F N 1.917 121.852 119.950 -0.025 0.000 2.397 405 F HA 0.471 4.998 4.527 0.000 0.000 0.331 405 F C 0.538 176.331 175.800 -0.011 0.000 1.090 405 F CA -0.454 57.570 58.000 0.040 0.000 1.065 405 F CB 1.222 40.241 39.000 0.031 0.000 1.184 405 F HN 0.152 nan 8.300 nan 0.000 0.499 406 K N 3.004 123.562 120.400 0.263 0.000 2.464 406 K HA 0.533 4.853 4.320 0.000 0.000 0.253 406 K C -3.144 173.552 176.600 0.161 0.000 0.933 406 K CA -2.048 54.305 56.287 0.110 0.000 0.801 406 K CB 2.345 34.834 32.500 -0.019 0.000 1.271 406 K HN 0.179 nan 8.250 nan 0.000 0.430 407 P HA 0.168 nan 4.420 nan 0.000 0.269 407 P C -1.297 176.082 177.300 0.131 0.000 1.215 407 P CA -0.110 63.049 63.100 0.099 0.000 0.780 407 P CB 1.236 32.972 31.700 0.059 0.000 0.898 408 A N 1.514 124.423 122.820 0.147 0.000 2.524 408 A HA 0.690 5.010 4.320 0.000 0.000 0.303 408 A C -2.095 175.626 177.584 0.228 0.000 1.195 408 A CA -0.270 51.874 52.037 0.178 0.000 0.651 408 A CB 0.802 19.910 19.000 0.180 0.000 1.323 408 A HN 0.415 nan 8.150 nan 0.000 0.479 409 Y N 1.438 121.780 120.300 0.070 0.000 2.421 409 Y HA 0.675 5.225 4.550 -0.000 0.000 0.339 409 Y C -1.433 174.479 175.900 0.020 0.000 0.996 409 Y CA -1.471 56.659 58.100 0.049 0.000 1.046 409 Y CB 1.809 40.300 38.460 0.051 0.000 1.226 409 Y HN 0.628 nan 8.280 nan 0.000 0.445 410 N N 7.473 125.683 118.700 -0.816 0.000 2.336 410 N HA 0.276 5.016 4.740 0.000 0.000 0.290 410 N C -2.567 172.303 175.510 -1.066 0.000 1.058 410 N CA -1.735 50.770 53.050 -0.908 0.000 0.865 410 N CB 2.531 40.704 38.487 -0.525 0.000 1.581 410 N HN 0.322 nan 8.380 nan 0.000 0.480 411 P HA -0.123 nan 4.420 nan 0.000 0.217 411 P C 0.121 177.379 177.300 -0.069 0.000 1.148 411 P CA 1.485 64.362 63.100 -0.372 0.000 0.828 411 P CB -0.041 31.537 31.700 -0.202 0.000 0.783 412 Y N -1.600 118.781 120.300 0.134 0.000 2.801 412 Y HA 0.539 5.089 4.550 -0.000 0.000 0.318 412 Y C -0.228 175.841 175.900 0.282 0.000 1.073 412 Y CA -1.491 56.754 58.100 0.242 0.000 1.360 412 Y CB -1.290 37.317 38.460 0.244 0.000 1.220 412 Y HN -0.207 nan 8.280 nan 0.000 0.536 413 T N -2.985 111.710 114.554 0.236 0.000 3.071 413 T HA 0.298 4.648 4.350 0.000 0.000 0.311 413 T C 0.206 174.987 174.700 0.135 0.000 1.042 413 T CA -0.807 61.414 62.100 0.201 0.000 1.028 413 T CB 2.037 70.982 68.868 0.128 0.000 1.068 413 T HN 0.410 nan 8.240 nan 0.000 0.451 414 E N 2.535 122.804 120.200 0.116 0.000 1.992 414 E HA 0.020 4.370 4.350 0.000 0.000 0.202 414 E C -1.709 174.942 176.600 0.086 0.000 1.007 414 E CA 0.368 56.821 56.400 0.088 0.000 0.857 414 E CB -1.626 28.109 29.700 0.058 0.000 0.796 414 E HN 0.446 nan 8.360 nan 0.000 0.486 415 P HA 0.235 nan 4.420 nan 0.000 0.285 415 P C -1.340 175.999 177.300 0.064 0.000 1.269 415 P CA -0.367 62.769 63.100 0.059 0.000 0.844 415 P CB 1.787 33.504 31.700 0.028 0.000 1.094 416 S N 1.078 116.825 115.700 0.079 0.000 2.540 416 S HA 0.831 5.301 4.470 0.000 0.000 0.275 416 S C -0.662 174.000 174.600 0.103 0.000 1.123 416 S CA -0.820 57.430 58.200 0.083 0.000 0.907 416 S CB 1.183 64.429 63.200 0.078 0.000 1.081 416 S HN 0.490 nan 8.310 nan 0.000 0.476 417 M N -0.018 119.654 119.600 0.120 0.000 2.433 417 M HA 0.678 5.158 4.480 0.000 0.000 0.290 417 M C -1.407 175.022 176.300 0.214 0.000 1.173 417 M CA -0.608 54.794 55.300 0.171 0.000 0.905 417 M CB 1.861 34.558 32.600 0.161 0.000 1.692 417 M HN 0.436 nan 8.290 nan 0.000 0.462 418 E N 1.565 121.923 120.200 0.262 0.000 2.242 418 E HA 0.621 4.971 4.350 0.000 0.000 0.275 418 E C -1.115 175.620 176.600 0.224 0.000 1.002 418 E CA -1.003 55.518 56.400 0.202 0.000 0.841 418 E CB 2.474 32.305 29.700 0.219 0.000 1.109 418 E HN 0.571 nan 8.360 nan 0.000 0.394 419 V N 3.286 123.184 119.914 -0.026 0.000 2.398 419 V HA 0.398 4.518 4.120 0.000 0.000 0.286 419 V C -0.685 175.163 176.094 -0.411 0.000 1.026 419 V CA -0.645 61.600 62.300 -0.091 0.000 0.868 419 V CB 0.188 31.954 31.823 -0.094 0.000 0.982 419 V HN 0.476 nan 8.190 nan 0.000 0.443 420 F N 1.774 121.631 119.950 -0.154 0.000 2.538 420 F HA 0.752 5.279 4.527 -0.000 0.000 0.325 420 F C 0.441 176.318 175.800 0.128 0.000 1.066 420 F CA -0.608 57.394 58.000 0.003 0.000 0.946 420 F CB 2.258 41.279 39.000 0.035 0.000 1.199 420 F HN 0.449 nan 8.300 nan 0.000 0.473 421 S N 1.180 117.105 115.700 0.374 0.000 2.547 421 S HA 0.450 4.920 4.470 0.000 0.000 0.281 421 S C -1.322 173.333 174.600 0.090 0.000 1.118 421 S CA -0.463 57.877 58.200 0.233 0.000 0.947 421 S CB 0.500 63.691 63.200 -0.015 0.000 1.053 421 S HN 0.446 nan 8.310 nan 0.000 0.482 422 Y N 3.048 122.981 120.300 -0.611 0.000 2.511 422 Y HA 0.336 4.886 4.550 -0.000 0.000 0.347 422 Y C 0.164 175.881 175.900 -0.306 0.000 1.257 422 Y CA 0.568 58.077 58.100 -0.986 0.000 1.469 422 Y CB 0.480 38.261 38.460 -1.131 0.000 1.353 422 Y HN 0.839 nan 8.280 nan 0.000 0.617 423 H N 3.093 122.252 119.070 0.149 0.000 3.198 423 H HA 0.260 4.816 4.556 0.000 0.000 0.317 423 H C -0.156 175.177 175.328 0.009 0.000 1.178 423 H CA -0.547 55.509 56.048 0.013 0.000 1.609 423 H CB 0.479 30.258 29.762 0.028 0.000 1.819 423 H HN 0.747 nan 8.280 nan 0.000 0.533 424 Q N 2.439 122.072 119.800 -0.279 0.000 2.561 424 Q HA 0.025 4.365 4.340 0.000 0.000 0.217 424 Q C 1.637 177.419 176.000 -0.363 0.000 0.980 424 Q CA 0.945 56.558 55.803 -0.316 0.000 0.927 424 Q CB 0.511 29.041 28.738 -0.346 0.000 0.980 424 Q HN 0.770 nan 8.270 nan 0.000 0.525 425 G N -0.412 107.918 108.800 -0.784 0.000 2.777 425 G HA2 0.013 3.973 3.960 0.000 0.000 0.211 425 G HA3 0.013 3.973 3.960 0.000 0.000 0.211 425 G C 0.961 175.602 174.900 -0.431 0.000 1.149 425 G CA 0.120 44.741 45.100 -0.798 0.000 0.785 425 G HN 0.194 nan 8.290 nan 0.000 0.536 426 L N -1.162 119.888 121.223 -0.288 0.000 3.689 426 L HA 0.307 4.647 4.340 0.000 0.000 0.344 426 L C 0.745 177.624 176.870 0.014 0.000 1.221 426 L CA 0.163 54.981 54.840 -0.036 0.000 1.171 426 L CB -0.122 41.998 42.059 0.102 0.000 1.540 426 L HN 0.170 nan 8.230 nan 0.000 0.631 427 K N 1.538 121.945 120.400 0.011 0.000 2.975 427 K HA -0.233 4.087 4.320 0.000 0.000 0.257 427 K C 0.167 176.840 176.600 0.122 0.000 1.005 427 K CA 1.178 57.547 56.287 0.137 0.000 0.738 427 K CB -0.949 31.595 32.500 0.073 0.000 1.236 427 K HN 0.575 nan 8.250 nan 0.000 0.483 428 K N -1.666 118.777 120.400 0.072 0.000 2.512 428 K HA 0.429 4.749 4.320 0.000 0.000 0.263 428 K C -0.598 175.990 176.600 -0.019 0.000 0.966 428 K CA -1.177 55.112 56.287 0.003 0.000 0.851 428 K CB 0.962 33.516 32.500 0.090 0.000 1.395 428 K HN -0.050 nan 8.250 nan 0.000 0.440 429 W N 0.761 122.031 121.300 -0.050 0.000 1.738 429 W HA 0.498 5.158 4.660 0.000 0.000 0.433 429 W C 0.027 176.645 176.519 0.165 0.000 1.942 429 W CA 0.078 57.450 57.345 0.044 0.000 2.155 429 W CB 0.486 29.936 29.460 -0.016 0.000 1.489 429 W HN 0.344 nan 8.180 nan 0.000 0.768 430 V N -0.216 120.043 119.914 0.574 0.000 2.872 430 V HA 0.067 4.187 4.120 0.000 0.000 0.257 430 V C -0.970 175.166 176.094 0.070 0.000 1.698 430 V CA -1.170 61.341 62.300 0.352 0.000 0.913 430 V CB 1.244 33.167 31.823 0.167 0.000 1.269 430 V HN 0.553 nan 8.190 nan 0.000 0.463 431 E N 3.656 123.705 120.200 -0.252 0.000 2.493 431 E HA 0.243 4.593 4.350 0.000 0.000 0.255 431 E C 0.708 177.114 176.600 -0.322 0.000 0.999 431 E CA 0.709 56.642 56.400 -0.778 0.000 0.934 431 E CB 1.380 30.767 29.700 -0.523 0.000 0.940 431 E HN 1.145 nan 8.360 nan 0.000 0.473 432 V N 1.361 121.082 119.914 -0.322 0.000 3.645 432 V HA 0.528 4.648 4.120 0.000 0.000 0.275 432 V C 0.450 176.587 176.094 0.071 0.000 1.356 432 V CA 0.638 62.873 62.300 -0.108 0.000 1.051 432 V CB 0.529 32.205 31.823 -0.245 0.000 0.828 432 V HN 0.586 nan 8.190 nan 0.000 0.441 433 G N 0.395 109.200 108.800 0.008 0.000 2.519 433 G HA2 0.366 4.326 3.960 0.000 0.000 0.292 433 G HA3 0.366 4.326 3.960 0.000 0.000 0.292 433 G C -2.242 172.728 174.900 0.117 0.000 1.507 433 G CA -0.434 44.787 45.100 0.202 0.000 0.806 433 G HN 0.284 nan 8.290 nan 0.000 0.523 434 N N -0.616 118.192 118.700 0.181 0.000 2.269 434 N HA 0.770 5.510 4.740 0.000 0.000 0.304 434 N C -0.331 175.310 175.510 0.219 0.000 1.072 434 N CA 0.164 53.311 53.050 0.162 0.000 0.802 434 N CB 2.391 40.961 38.487 0.139 0.000 1.348 434 N HN 1.036 nan 8.380 nan 0.000 0.484 435 S N 1.108 116.928 115.700 0.200 0.000 2.671 435 S HA 0.921 5.391 4.470 0.000 0.000 0.277 435 S C -0.294 174.377 174.600 0.119 0.000 1.165 435 S CA -0.301 58.017 58.200 0.197 0.000 0.822 435 S CB 1.675 65.017 63.200 0.237 0.000 1.150 435 S HN 0.794 nan 8.310 nan 0.000 0.479 436 G N -0.712 108.122 108.800 0.058 0.000 2.578 436 G HA2 0.561 4.521 3.960 0.000 0.000 0.302 436 G HA3 0.561 4.521 3.960 0.000 0.000 0.302 436 G C -1.760 173.101 174.900 -0.065 0.000 1.243 436 G CA -0.063 45.047 45.100 0.016 0.000 0.843 436 G HN 1.510 nan 8.290 nan 0.000 0.486 437 V N 1.208 121.091 119.914 -0.051 0.000 2.554 437 V HA 0.303 4.423 4.120 0.000 0.000 0.258 437 V C -0.192 175.926 176.094 0.040 0.000 0.919 437 V CA -0.571 61.692 62.300 -0.060 0.000 0.910 437 V CB -0.323 31.505 31.823 0.008 0.000 1.100 437 V HN 0.644 nan 8.190 nan 0.000 0.491 438 F N 1.981 122.008 119.950 0.129 0.000 2.000 438 F HA -0.241 4.286 4.527 -0.000 0.000 0.460 438 F C 1.498 177.341 175.800 0.071 0.000 0.781 438 F CA 0.381 58.455 58.000 0.122 0.000 1.019 438 F CB 0.247 39.303 39.000 0.093 0.000 0.804 438 F HN 0.427 nan 8.300 nan 0.000 0.523 439 R N 6.219 126.886 120.500 0.278 0.000 2.694 439 R HA 0.032 4.372 4.340 0.000 0.000 0.268 439 R C -1.339 174.961 176.300 0.000 0.000 1.061 439 R CA -1.093 55.059 56.100 0.087 0.000 1.133 439 R CB -0.014 30.292 30.300 0.010 0.000 1.020 439 R HN 0.354 nan 8.270 nan 0.000 0.475 440 P HA -0.162 nan 4.420 nan 0.000 0.223 440 P C 0.283 177.467 177.300 -0.193 0.000 1.151 440 P CA 1.219 64.258 63.100 -0.101 0.000 0.787 440 P CB 0.165 31.818 31.700 -0.079 0.000 0.788 441 E N -0.494 119.483 120.200 -0.370 0.000 2.478 441 E HA -0.106 4.244 4.350 0.000 0.000 0.198 441 E C 1.876 178.203 176.600 -0.455 0.000 1.046 441 E CA 0.501 56.529 56.400 -0.619 0.000 0.870 441 E CB -0.607 28.098 29.700 -1.658 0.000 0.818 441 E HN 0.355 nan 8.360 nan 0.000 0.527 442 M N 0.365 119.832 119.600 -0.222 0.000 2.557 442 M HA 0.064 4.544 4.480 0.000 0.000 0.262 442 M C 1.853 178.164 176.300 0.018 0.000 1.168 442 M CA 0.563 55.867 55.300 0.007 0.000 1.194 442 M CB 0.236 32.861 32.600 0.042 0.000 1.311 442 M HN 0.053 nan 8.290 nan 0.000 0.489 443 L N 0.598 121.800 121.223 -0.034 0.000 2.034 443 L HA -0.109 4.231 4.340 0.000 0.000 0.203 443 L C 2.406 179.212 176.870 -0.107 0.000 1.074 443 L CA 0.926 55.742 54.840 -0.040 0.000 0.748 443 L CB -0.960 41.088 42.059 -0.017 0.000 0.905 443 L HN 0.331 nan 8.230 nan 0.000 0.439 444 L N 0.357 121.440 121.223 -0.233 0.000 2.051 444 L HA -0.188 4.152 4.340 0.000 0.000 0.214 444 L C -0.174 176.367 176.870 -0.548 0.000 1.076 444 L CA 1.542 56.089 54.840 -0.487 0.000 0.758 444 L CB -2.019 39.559 42.059 -0.802 0.000 0.890 444 L HN 0.298 nan 8.230 nan 0.000 0.433 445 P HA -0.166 nan 4.420 nan 0.000 0.226 445 P C 1.610 179.100 177.300 0.317 0.000 1.153 445 P CA 1.459 64.631 63.100 0.119 0.000 0.777 445 P CB 0.017 31.944 31.700 0.378 0.000 0.794 446 M N -1.550 118.162 119.600 0.186 0.000 2.394 446 M HA 0.097 4.577 4.480 0.000 0.000 0.264 446 M C 1.471 177.700 176.300 -0.119 0.000 1.073 446 M CA 1.628 56.923 55.300 -0.008 0.000 1.111 446 M CB -0.555 32.010 32.600 -0.058 0.000 1.401 446 M HN 0.116 nan 8.290 nan 0.000 0.448 447 G N 0.751 109.497 108.800 -0.090 0.000 2.184 447 G HA2 -0.163 3.797 3.960 0.000 0.000 0.206 447 G HA3 -0.163 3.797 3.960 0.000 0.000 0.206 447 G C 0.027 174.861 174.900 -0.110 0.000 0.995 447 G CA -0.586 44.451 45.100 -0.104 0.000 0.651 447 G HN 0.306 nan 8.290 nan 0.000 0.511 448 L N 2.425 123.579 121.223 -0.115 0.000 2.467 448 L HA 0.346 4.686 4.340 0.000 0.000 0.270 448 L C -0.919 175.865 176.870 -0.144 0.000 1.205 448 L CA -1.519 53.259 54.840 -0.104 0.000 0.828 448 L CB 0.355 42.356 42.059 -0.097 0.000 1.101 448 L HN 0.051 nan 8.230 nan 0.000 0.479 449 P HA 0.058 nan 4.420 nan 0.000 0.274 449 P C -0.317 176.878 177.300 -0.174 0.000 1.231 449 P CA -0.290 62.713 63.100 -0.162 0.000 0.790 449 P CB 0.726 32.325 31.700 -0.169 0.000 0.951 450 E N 0.901 121.020 120.200 -0.136 0.000 2.274 450 E HA -0.134 4.216 4.350 0.000 0.000 0.194 450 E C 1.435 177.964 176.600 -0.119 0.000 0.996 450 E CA 0.744 57.075 56.400 -0.116 0.000 0.840 450 E CB -0.135 29.516 29.700 -0.081 0.000 0.772 450 E HN 0.541 nan 8.360 nan 0.000 0.491 451 N N 0.592 119.198 118.700 -0.156 0.000 2.467 451 N HA -0.044 4.696 4.740 0.000 0.000 0.184 451 N C 0.332 175.760 175.510 -0.136 0.000 1.106 451 N CA 0.230 53.172 53.050 -0.179 0.000 0.892 451 N CB 0.275 38.587 38.487 -0.291 0.000 0.969 451 N HN -0.098 nan 8.380 nan 0.000 0.454 452 V N 1.647 121.465 119.914 -0.160 0.000 2.481 452 V HA 0.379 4.499 4.120 0.000 0.000 0.286 452 V C 0.096 176.130 176.094 -0.100 0.000 1.042 452 V CA -0.626 61.569 62.300 -0.174 0.000 0.928 452 V CB 1.436 32.889 31.823 -0.616 0.000 0.986 452 V HN 0.448 nan 8.190 nan 0.000 0.462 453 S N 3.672 119.357 115.700 -0.025 0.000 2.536 453 S HA 0.812 5.282 4.470 0.000 0.000 0.287 453 S C -0.911 173.729 174.600 0.067 0.000 1.101 453 S CA -0.770 57.445 58.200 0.026 0.000 0.950 453 S CB 1.877 65.101 63.200 0.040 0.000 1.056 453 S HN 1.037 nan 8.310 nan 0.000 0.481 454 V N 3.508 123.492 119.914 0.118 0.000 2.656 454 V HA 0.801 4.921 4.120 0.000 0.000 0.307 454 V C -0.684 175.451 176.094 0.068 0.000 1.051 454 V CA -1.117 61.273 62.300 0.150 0.000 0.893 454 V CB 1.132 33.122 31.823 0.278 0.000 0.999 454 V HN 1.089 nan 8.190 nan 0.000 0.426 455 I N 4.011 124.602 120.570 0.034 0.000 2.750 455 I HA 1.061 5.231 4.170 0.000 0.000 0.308 455 I C -0.159 175.929 176.117 -0.049 0.000 1.016 455 I CA -0.670 60.605 61.300 -0.042 0.000 1.098 455 I CB 1.909 39.946 38.000 0.061 0.000 1.279 455 I HN 0.988 nan 8.210 nan 0.000 0.454 456 A N 3.227 125.982 122.820 -0.109 0.000 2.610 456 A HA 0.815 5.135 4.320 0.000 0.000 0.291 456 A C -1.997 175.714 177.584 0.212 0.000 1.086 456 A CA -0.552 51.498 52.037 0.021 0.000 0.677 456 A CB 1.252 20.073 19.000 -0.298 0.000 1.278 456 A HN 1.141 nan 8.150 nan 0.000 0.414 457 W N -0.007 121.263 121.300 -0.050 0.000 3.074 457 W HA 0.803 5.463 4.660 -0.000 0.000 0.332 457 W C -0.281 176.228 176.519 -0.017 0.000 1.253 457 W CA -0.372 56.958 57.345 -0.026 0.000 1.180 457 W CB 0.874 30.312 29.460 -0.036 0.000 1.445 457 W HN 1.593 nan 8.180 nan 0.000 0.573 458 G N 1.041 109.897 108.800 0.092 0.000 2.646 458 G HA2 0.813 4.773 3.960 0.000 0.000 0.291 458 G HA3 0.813 4.773 3.960 0.000 0.000 0.291 458 G C -2.069 172.906 174.900 0.125 0.000 1.445 458 G CA -0.471 44.597 45.100 -0.052 0.000 0.814 458 G HN 1.385 nan 8.290 nan 0.000 0.495 459 L N -1.822 119.448 121.223 0.079 0.000 2.933 459 L HA 0.914 5.254 4.340 0.000 0.000 0.271 459 L C -0.013 176.887 176.870 0.050 0.000 1.071 459 L CA -1.261 53.665 54.840 0.143 0.000 0.938 459 L CB 1.083 43.307 42.059 0.275 0.000 1.534 459 L HN 0.956 nan 8.230 nan 0.000 0.396 460 S N 0.022 115.791 115.700 0.115 0.000 2.525 460 S HA 0.526 4.996 4.470 0.000 0.000 0.290 460 S C 0.709 175.317 174.600 0.013 0.000 1.152 460 S CA -0.761 57.487 58.200 0.079 0.000 1.072 460 S CB 1.345 64.803 63.200 0.430 0.000 1.027 460 S HN 0.785 nan 8.310 nan 0.000 0.500 461 L N 1.576 122.749 121.223 -0.084 0.000 2.191 461 L HA -0.057 4.283 4.340 0.000 0.000 0.212 461 L C 2.250 179.104 176.870 -0.027 0.000 1.103 461 L CA 1.775 56.507 54.840 -0.180 0.000 0.769 461 L CB -1.163 40.802 42.059 -0.158 0.000 0.908 461 L HN 0.823 nan 8.230 nan 0.000 0.438 462 E N -0.057 120.222 120.200 0.132 0.000 2.006 462 E HA -0.217 4.133 4.350 0.000 0.000 0.192 462 E C 2.072 178.771 176.600 0.165 0.000 0.993 462 E CA 0.701 57.212 56.400 0.184 0.000 0.808 462 E CB -0.482 29.412 29.700 0.322 0.000 0.764 462 E HN 0.432 nan 8.360 nan 0.000 0.449 463 R N 0.807 121.452 120.500 0.242 0.000 2.162 463 R HA -0.176 4.164 4.340 0.000 0.000 0.245 463 R C -0.105 176.251 176.300 0.094 0.000 1.129 463 R CA 2.535 58.722 56.100 0.144 0.000 0.940 463 R CB -1.596 28.792 30.300 0.148 0.000 0.875 463 R HN 0.266 nan 8.270 nan 0.000 0.437 464 P HA -0.102 nan 4.420 nan 0.000 0.218 464 P C 0.839 178.187 177.300 0.080 0.000 1.149 464 P CA 1.533 64.719 63.100 0.142 0.000 0.817 464 P CB -0.099 31.762 31.700 0.268 0.000 0.785 465 T N -0.732 113.826 114.554 0.007 0.000 2.833 465 T HA -0.129 4.221 4.350 0.000 0.000 0.269 465 T C 1.740 176.300 174.700 -0.234 0.000 1.054 465 T CA 1.221 63.217 62.100 -0.175 0.000 1.135 465 T CB -0.508 68.233 68.868 -0.211 0.000 0.869 465 T HN 0.008 nan 8.240 nan 0.000 0.466 466 M N 0.887 120.445 119.600 -0.070 0.000 3.633 466 M HA 0.051 4.531 4.480 0.000 0.000 0.301 466 M C 1.842 178.173 176.300 0.050 0.000 1.113 466 M CA 1.209 56.502 55.300 -0.012 0.000 1.060 466 M CB -0.798 31.814 32.600 0.019 0.000 1.100 466 M HN 0.064 nan 8.290 nan 0.000 0.641 467 I N 0.297 120.893 120.570 0.044 0.000 2.178 467 I HA -0.466 3.704 4.170 0.000 0.000 0.243 467 I C 2.204 178.386 176.117 0.109 0.000 1.019 467 I CA 2.136 63.466 61.300 0.050 0.000 1.294 467 I CB -1.243 36.704 38.000 -0.088 0.000 0.996 467 I HN 0.454 nan 8.210 nan 0.000 0.415 468 K N -0.306 120.166 120.400 0.120 0.000 1.990 468 K HA -0.292 4.028 4.320 0.000 0.000 0.225 468 K C 2.360 179.124 176.600 0.274 0.000 1.053 468 K CA 2.416 58.819 56.287 0.193 0.000 0.982 468 K CB -0.455 32.193 32.500 0.247 0.000 0.734 468 K HN 0.216 nan 8.250 nan 0.000 0.448 469 Y N -0.900 119.436 120.300 0.059 0.000 2.081 469 Y HA -0.115 4.435 4.550 -0.000 0.000 0.280 469 Y C 1.910 177.841 175.900 0.052 0.000 1.163 469 Y CA 1.646 59.778 58.100 0.052 0.000 1.135 469 Y CB -0.597 37.896 38.460 0.054 0.000 0.970 469 Y HN 0.602 nan 8.280 nan 0.000 0.498 470 G N -0.461 108.481 108.800 0.236 0.000 2.141 470 G HA2 -0.223 3.737 3.960 0.000 0.000 0.164 470 G HA3 -0.223 3.737 3.960 0.000 0.000 0.164 470 G C 0.152 175.133 174.900 0.134 0.000 1.009 470 G CA -0.014 45.178 45.100 0.153 0.000 0.677 470 G HN 0.377 nan 8.290 nan 0.000 0.508 471 I N -0.009 120.651 120.570 0.151 0.000 2.823 471 I HA 0.363 4.533 4.170 0.000 0.000 0.290 471 I C 0.835 176.997 176.117 0.076 0.000 1.091 471 I CA -0.708 60.662 61.300 0.116 0.000 1.365 471 I CB 0.513 38.581 38.000 0.114 0.000 1.427 471 I HN 0.193 nan 8.210 nan 0.000 0.583 472 N N 3.593 122.332 118.700 0.065 0.000 2.683 472 N HA 0.076 4.816 4.740 0.000 0.000 0.220 472 N C -0.476 175.063 175.510 0.049 0.000 1.163 472 N CA -0.173 52.908 53.050 0.051 0.000 1.149 472 N CB -0.670 37.845 38.487 0.046 0.000 1.495 472 N HN 0.501 nan 8.380 nan 0.000 0.550 473 N N 2.225 120.954 118.700 0.049 0.000 2.291 473 N HA -0.037 4.703 4.740 0.000 0.000 0.281 473 N C 0.830 176.378 175.510 0.064 0.000 1.388 473 N CA 0.141 53.222 53.050 0.052 0.000 0.920 473 N CB 0.067 38.584 38.487 0.049 0.000 1.276 473 N HN 0.364 nan 8.380 nan 0.000 0.493 474 I N 0.903 121.515 120.570 0.071 0.000 3.176 474 I HA -0.120 4.050 4.170 0.000 0.000 0.275 474 I C 2.161 178.336 176.117 0.096 0.000 1.298 474 I CA 0.352 61.706 61.300 0.091 0.000 1.445 474 I CB -0.001 38.074 38.000 0.125 0.000 1.075 474 I HN 0.453 nan 8.210 nan 0.000 0.482 475 R N 0.852 121.401 120.500 0.082 0.000 2.153 475 R HA -0.093 4.247 4.340 0.000 0.000 0.218 475 R C 1.825 178.177 176.300 0.087 0.000 1.072 475 R CA 0.813 56.963 56.100 0.084 0.000 0.990 475 R CB -0.108 30.230 30.300 0.063 0.000 0.889 475 R HN 0.416 nan 8.270 nan 0.000 0.452 476 E N 0.814 121.060 120.200 0.076 0.000 2.418 476 E HA -0.128 4.222 4.350 0.000 0.000 0.197 476 E C 0.116 176.768 176.600 0.086 0.000 1.026 476 E CA 0.690 57.132 56.400 0.070 0.000 0.862 476 E CB 0.239 29.974 29.700 0.059 0.000 0.799 476 E HN 0.130 nan 8.360 nan 0.000 0.518 477 L N -2.866 118.425 121.223 0.114 0.000 3.443 477 L HA 0.347 4.687 4.340 0.000 0.000 0.339 477 L C -0.886 176.143 176.870 0.266 0.000 1.326 477 L CA -0.515 54.415 54.840 0.151 0.000 0.920 477 L CB 1.006 43.129 42.059 0.107 0.000 1.364 477 L HN -0.209 nan 8.230 nan 0.000 0.612 478 V N 0.231 120.278 119.914 0.222 0.000 2.850 478 V HA 0.913 5.033 4.120 0.000 0.000 0.284 478 V C 0.501 176.703 176.094 0.180 0.000 0.940 478 V CA 0.091 62.511 62.300 0.200 0.000 1.131 478 V CB 0.437 32.352 31.823 0.153 0.000 1.024 478 V HN 0.817 nan 8.190 nan 0.000 0.513 479 G N 1.061 109.986 108.800 0.209 0.000 2.359 479 G HA2 0.094 4.054 3.960 0.000 0.000 0.314 479 G HA3 0.094 4.054 3.960 0.000 0.000 0.314 479 G C 0.291 175.371 174.900 0.300 0.000 1.364 479 G CA -0.065 45.162 45.100 0.211 0.000 0.978 479 G HN 0.689 nan 8.290 nan 0.000 0.615 480 H N -0.341 118.781 119.070 0.085 0.000 2.362 480 H HA -0.118 4.438 4.556 0.000 0.000 0.294 480 H C 1.814 177.184 175.328 0.070 0.000 1.113 480 H CA 1.252 57.346 56.048 0.077 0.000 1.253 480 H CB -0.032 29.766 29.762 0.060 0.000 1.363 480 H HN 0.256 nan 8.280 nan 0.000 0.494 481 K N 1.835 122.306 120.400 0.118 0.000 2.585 481 K HA 0.032 4.352 4.320 0.000 0.000 0.194 481 K C 0.653 177.294 176.600 0.068 0.000 1.037 481 K CA 0.127 56.420 56.287 0.010 0.000 0.964 481 K CB -0.520 31.961 32.500 -0.032 0.000 0.787 481 K HN 0.251 nan 8.250 nan 0.000 0.488 482 V N 2.886 122.874 119.914 0.123 0.000 2.694 482 V HA -0.072 4.048 4.120 0.000 0.000 0.306 482 V C 0.417 176.548 176.094 0.062 0.000 1.054 482 V CA -0.179 62.186 62.300 0.108 0.000 1.161 482 V CB 0.354 32.267 31.823 0.150 0.000 0.916 482 V HN 0.268 nan 8.190 nan 0.000 0.490 483 N N 6.535 125.257 118.700 0.036 0.000 2.605 483 N HA 0.129 4.869 4.740 0.000 0.000 0.258 483 N C 1.047 176.550 175.510 -0.013 0.000 1.156 483 N CA -0.028 53.025 53.050 0.004 0.000 1.008 483 N CB 0.382 38.868 38.487 -0.001 0.000 1.354 483 N HN 0.818 nan 8.380 nan 0.000 0.509 484 L N 1.224 122.445 121.223 -0.004 0.000 2.103 484 L HA -0.277 4.063 4.340 0.000 0.000 0.215 484 L C 2.155 178.964 176.870 -0.103 0.000 1.080 484 L CA 1.414 56.267 54.840 0.021 0.000 0.764 484 L CB -0.358 41.743 42.059 0.071 0.000 0.890 484 L HN 0.504 nan 8.230 nan 0.000 0.435 485 Q N 0.016 119.669 119.800 -0.245 0.000 2.181 485 Q HA -0.233 4.107 4.340 0.000 0.000 0.205 485 Q C 2.137 178.064 176.000 -0.121 0.000 0.980 485 Q CA 1.677 57.288 55.803 -0.320 0.000 0.862 485 Q CB -0.259 28.343 28.738 -0.227 0.000 0.905 485 Q HN 0.419 nan 8.270 nan 0.000 0.429 486 M N -1.009 118.557 119.600 -0.056 0.000 2.229 486 M HA -0.122 4.358 4.480 0.000 0.000 0.264 486 M C 1.530 177.827 176.300 -0.006 0.000 1.063 486 M CA 1.116 56.407 55.300 -0.014 0.000 1.114 486 M CB -0.033 32.574 32.600 0.011 0.000 1.387 486 M HN 0.182 nan 8.290 nan 0.000 0.420 487 V N 0.390 120.302 119.914 -0.003 0.000 2.270 487 V HA -0.285 3.835 4.120 0.000 0.000 0.245 487 V C 2.123 178.157 176.094 -0.099 0.000 1.043 487 V CA 1.715 63.995 62.300 -0.033 0.000 1.014 487 V CB -1.045 30.772 31.823 -0.009 0.000 0.645 487 V HN 0.393 nan 8.190 nan 0.000 0.447 488 Y N 0.952 120.992 120.300 -0.433 0.000 2.193 488 Y HA -0.235 4.315 4.550 0.000 0.000 0.285 488 Y C 2.435 178.069 175.900 -0.442 0.000 1.166 488 Y CA 1.546 59.147 58.100 -0.831 0.000 1.181 488 Y CB -0.649 37.566 38.460 -0.408 0.000 0.976 488 Y HN 0.399 nan 8.280 nan 0.000 0.520 489 D N -0.699 119.679 120.400 -0.038 0.000 2.333 489 D HA -0.010 4.630 4.640 0.000 0.000 0.208 489 D C 0.655 176.934 176.300 -0.036 0.000 0.984 489 D CA 0.698 54.685 54.000 -0.021 0.000 0.873 489 D CB -0.368 40.427 40.800 -0.008 0.000 0.935 489 D HN 0.257 nan 8.370 nan 0.000 0.521 490 S N 2.605 118.283 115.700 -0.037 0.000 2.555 490 S HA 0.085 4.555 4.470 0.000 0.000 0.293 490 S C -1.552 173.036 174.600 -0.020 0.000 1.248 490 S CA -0.890 57.294 58.200 -0.027 0.000 1.096 490 S CB 1.231 64.459 63.200 0.046 0.000 0.881 490 S HN 0.038 nan 8.310 nan 0.000 0.498 491 P HA 0.302 nan 4.420 nan 0.000 0.322 491 P C -0.271 177.030 177.300 0.001 0.000 1.414 491 P CA -0.557 62.530 63.100 -0.022 0.000 0.876 491 P CB 0.423 32.096 31.700 -0.044 0.000 2.176 492 L N 1.040 122.259 121.223 -0.007 0.000 2.261 492 L HA 0.200 4.540 4.340 0.000 0.000 0.289 492 L C 0.502 177.380 176.870 0.013 0.000 1.059 492 L CA -0.870 53.974 54.840 0.008 0.000 0.816 492 L CB 0.292 42.351 42.059 -0.000 0.000 1.191 492 L HN 0.379 nan 8.230 nan 0.000 0.431 493 C N 2.454 121.781 119.300 0.044 0.000 3.329 493 C HA 0.293 4.753 4.460 0.000 0.000 0.537 493 C C 0.793 175.802 174.990 0.032 0.000 1.034 493 C CA -1.108 57.949 59.018 0.066 0.000 1.086 493 C CB -2.142 25.669 27.740 0.118 0.000 1.392 493 C HN 0.735 nan 8.230 nan 0.000 0.612 494 R N 1.456 121.963 120.500 0.011 0.000 2.338 494 R HA 0.601 4.941 4.340 0.000 0.000 0.317 494 R C -0.568 175.725 176.300 -0.012 0.000 0.968 494 R CA -0.905 55.190 56.100 -0.008 0.000 0.849 494 R CB 0.896 31.189 30.300 -0.012 0.000 1.128 494 R HN 0.543 nan 8.270 nan 0.000 0.448 495 L N 4.100 125.307 121.223 -0.028 0.000 2.672 495 L HA 0.169 4.509 4.340 0.000 0.000 0.238 495 L C -0.802 176.051 176.870 -0.028 0.000 1.392 495 L CA 0.070 54.892 54.840 -0.029 0.000 1.238 495 L CB -1.480 40.544 42.059 -0.058 0.000 1.548 495 L HN 0.768 nan 8.230 nan 0.000 0.423 496 D N 0.000 120.388 120.400 -0.021 0.000 6.856 496 D HA 0.000 4.640 4.640 0.000 0.000 0.175 496 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 496 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 496 D HN 0.000 nan 8.370 nan 0.000 0.683