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 1mpa_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVNLQQSGTV LARPGASVRM ScKASGYSFT SYWLHWIKQR PGQGLEWIGG DATA SEQUENCE IYPGNRDTRY TQRFKDKAKL TAVTSANTAY MELSSLTNED SAVYYcSIIY DATA SEQUENCE FDYADFIMDY WGQGTTVTVS SAKTTAPSVY PLAPVCGDTT GSSVTLGcLV DATA SEQUENCE KGYFPEPVTL TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VTSSTWPSQS DATA SEQUENCE ITcNVAHPAS STKVDKKIEP RGPTI 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.471 176.600 -0.215 0.000 1.382 1 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 1 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 2 V N -1.177 118.610 119.914 -0.212 0.000 3.411 2 V HA -0.382 nan 4.120 nan 0.000 0.484 2 V C -1.658 174.222 176.094 -0.358 0.000 0.682 2 V CA 0.934 63.029 62.300 -0.342 0.000 2.023 2 V CB -0.691 30.664 31.823 -0.781 0.000 2.468 2 V HN 0.329 8.442 8.190 -0.128 0.000 0.502 3 N N 2.733 121.333 118.700 -0.166 0.000 2.516 3 N HA 0.285 nan 4.740 nan 0.000 0.268 3 N C -2.296 173.195 175.510 -0.030 0.000 1.096 3 N CA -0.685 52.315 53.050 -0.082 0.000 0.954 3 N CB 3.074 41.523 38.487 -0.064 0.000 1.676 3 N HN -0.145 8.172 8.380 -0.105 0.000 0.490 4 L N 0.910 122.141 121.223 0.014 0.000 2.298 4 L HA 0.296 nan 4.340 nan 0.000 0.284 4 L C -0.870 176.009 176.870 0.016 0.000 1.013 4 L CA -0.868 53.977 54.840 0.008 0.000 0.824 4 L CB 0.661 42.730 42.059 0.016 0.000 1.221 4 L HN 0.499 8.757 8.230 0.046 0.000 0.418 5 Q N 2.187 121.980 119.800 -0.012 0.000 2.290 5 Q HA 0.355 nan 4.340 nan 0.000 0.259 5 Q C -1.253 174.752 176.000 0.008 0.000 0.941 5 Q CA -2.125 53.678 55.803 -0.000 0.000 0.912 5 Q CB 1.472 30.198 28.738 -0.021 0.000 1.244 5 Q HN 0.165 8.411 8.270 -0.040 0.000 0.441 6 Q N 3.667 123.490 119.800 0.038 0.000 2.297 6 Q HA 0.596 nan 4.340 nan 0.000 0.269 6 Q C -0.852 175.184 176.000 0.061 0.000 1.051 6 Q CA -1.825 54.020 55.803 0.070 0.000 0.869 6 Q CB 3.605 32.407 28.738 0.107 0.000 1.346 6 Q HN 0.646 9.208 8.270 0.042 -0.267 0.457 7 S N 0.497 116.245 115.700 0.081 0.000 2.585 7 S HA 0.108 nan 4.470 nan 0.000 0.273 7 S C 0.670 175.296 174.600 0.043 0.000 1.339 7 S CA -0.106 58.129 58.200 0.059 0.000 1.028 7 S CB 0.262 63.506 63.200 0.073 0.000 0.906 7 S HN 0.034 8.414 8.310 0.118 0.000 0.528 8 G N -0.217 108.596 108.800 0.021 0.000 2.651 8 G HA2 -0.080 nan 3.960 nan 0.000 0.260 8 G HA3 -0.080 nan 3.960 nan 0.000 0.260 8 G C -0.855 174.045 174.900 0.001 0.000 1.216 8 G CA -1.016 44.086 45.100 0.004 0.000 0.913 8 G HN 0.033 8.334 8.290 0.018 0.000 0.535 9 T N 0.722 115.267 114.554 -0.015 0.000 2.903 9 T HA -0.247 nan 4.350 nan 0.000 0.299 9 T C -0.262 174.428 174.700 -0.018 0.000 1.041 9 T CA 1.510 63.598 62.100 -0.020 0.000 1.138 9 T CB 0.143 68.981 68.868 -0.050 0.000 1.040 9 T HN 0.023 8.249 8.240 -0.024 0.000 0.524 10 V N 6.848 126.758 119.914 -0.007 0.000 2.638 10 V HA 0.341 nan 4.120 nan 0.000 0.306 10 V C -1.681 174.416 176.094 0.005 0.000 1.052 10 V CA -0.680 61.617 62.300 -0.004 0.000 0.885 10 V CB 3.546 35.366 31.823 -0.006 0.000 0.999 10 V HN 0.502 8.694 8.190 0.004 0.000 0.424 11 L N 6.749 127.978 121.223 0.011 0.000 2.307 11 L HA 0.757 nan 4.340 nan 0.000 0.284 11 L C -1.419 175.481 176.870 0.050 0.000 1.023 11 L CA -0.594 54.270 54.840 0.039 0.000 0.810 11 L CB 2.400 44.492 42.059 0.055 0.000 1.231 11 L HN 0.056 8.291 8.230 0.007 0.000 0.423 12 A N 6.400 129.260 122.820 0.067 0.000 2.515 12 A HA 0.465 nan 4.320 nan 0.000 0.296 12 A C -2.786 174.839 177.584 0.069 0.000 1.094 12 A CA -1.165 50.904 52.037 0.053 0.000 0.718 12 A CB 3.477 22.498 19.000 0.034 0.000 1.307 12 A HN 0.809 9.011 8.150 0.086 0.000 0.408 13 R N -0.527 120.005 120.500 0.052 0.000 2.407 13 R HA 0.591 nan 4.340 nan 0.000 0.303 13 R C -2.435 173.889 176.300 0.040 0.000 0.981 13 R CA -3.489 52.642 56.100 0.051 0.000 0.905 13 R CB -0.377 29.947 30.300 0.040 0.000 1.099 13 R HN 0.384 8.678 8.270 0.039 0.000 0.459 14 P HA -0.483 nan 4.420 nan 0.000 0.263 14 P C 0.020 177.333 177.300 0.022 0.000 1.162 14 P CA 1.565 64.685 63.100 0.033 0.000 0.758 14 P CB -0.217 31.501 31.700 0.030 0.000 0.773 15 G N 2.201 111.012 108.800 0.018 0.000 2.234 15 G HA2 -0.506 nan 3.960 nan 0.000 0.260 15 G HA3 -0.506 nan 3.960 nan 0.000 0.260 15 G C -0.559 174.345 174.900 0.006 0.000 0.987 15 G CA -0.054 45.051 45.100 0.010 0.000 0.625 15 G HN 0.386 8.563 8.290 0.022 0.126 0.532 16 A N 0.298 123.123 122.820 0.009 0.000 2.251 16 A HA 0.214 nan 4.320 nan 0.000 0.278 16 A C -2.084 175.497 177.584 -0.006 0.000 1.206 16 A CA -0.658 51.380 52.037 0.003 0.000 0.822 16 A CB 1.053 20.057 19.000 0.008 0.000 1.187 16 A HN 0.097 8.155 8.150 0.016 0.102 0.504 17 S N -3.635 112.056 115.700 -0.015 0.000 2.733 17 S HA 0.623 nan 4.470 nan 0.000 0.294 17 S C -0.992 173.584 174.600 -0.039 0.000 1.149 17 S CA -1.128 57.054 58.200 -0.030 0.000 1.034 17 S CB 1.366 64.546 63.200 -0.033 0.000 1.015 17 S HN -0.226 8.076 8.310 -0.014 0.000 0.486 18 V N -0.736 119.144 119.914 -0.056 0.000 3.262 18 V HA 0.519 nan 4.120 nan 0.000 0.313 18 V C -1.696 174.346 176.094 -0.086 0.000 1.070 18 V CA -2.536 59.724 62.300 -0.066 0.000 1.049 18 V CB 2.023 33.795 31.823 -0.085 0.000 1.157 18 V HN 0.463 8.616 8.190 -0.063 0.000 0.454 19 R N 1.378 121.834 120.500 -0.073 0.000 2.515 19 R HA 0.584 nan 4.340 nan 0.000 0.278 19 R C -1.563 174.725 176.300 -0.020 0.000 1.107 19 R CA -0.399 55.664 56.100 -0.063 0.000 0.945 19 R CB 2.449 32.719 30.300 -0.050 0.000 1.219 19 R HN 0.054 8.291 8.270 -0.055 0.000 0.434 20 M N 4.668 124.252 119.600 -0.026 0.000 2.644 20 M HA 0.641 nan 4.480 nan 0.000 0.304 20 M C -2.151 174.249 176.300 0.168 0.000 1.215 20 M CA -1.621 53.708 55.300 0.048 0.000 0.871 20 M CB 4.378 36.972 32.600 -0.011 0.000 1.740 20 M HN 1.108 9.231 8.290 -0.093 0.111 0.464 21 S N -1.452 114.366 115.700 0.197 0.000 2.671 21 S HA 0.806 nan 4.470 nan 0.000 0.299 21 S C -1.865 172.831 174.600 0.160 0.000 1.116 21 S CA -1.849 56.404 58.200 0.089 0.000 0.912 21 S CB 3.283 66.459 63.200 -0.039 0.000 1.130 21 S HN 0.264 8.674 8.310 0.166 0.000 0.501 22 c N 1.131 119.751 118.600 0.033 0.000 2.727 22 c HA 0.430 nan 4.570 nan 0.000 0.369 22 c C -2.171 171.851 174.090 -0.112 0.000 1.067 22 c CA -0.820 55.506 56.329 -0.005 0.000 1.273 22 c CB 1.436 43.899 42.510 -0.078 0.000 1.778 22 c HN 0.385 8.535 8.230 -0.133 0.000 0.467 23 K N 7.570 127.894 120.400 -0.126 0.000 2.234 23 K HA 0.604 nan 4.320 nan 0.000 0.277 23 K C -1.405 175.093 176.600 -0.170 0.000 1.038 23 K CA -1.615 54.554 56.287 -0.197 0.000 0.888 23 K CB 0.061 32.463 32.500 -0.164 0.000 1.091 23 K HN 0.979 9.072 8.250 -0.082 0.108 0.467 24 A N 6.099 128.773 122.820 -0.244 0.000 2.306 24 A HA 0.742 nan 4.320 nan 0.000 0.330 24 A C -1.534 175.887 177.584 -0.272 0.000 1.146 24 A CA -1.371 50.565 52.037 -0.169 0.000 0.827 24 A CB 1.749 20.744 19.000 -0.009 0.000 1.178 24 A HN 0.324 8.228 8.150 -0.409 0.000 0.490 25 S N 0.695 116.269 115.700 -0.209 0.000 2.542 25 S HA 0.134 nan 4.470 nan 0.000 0.276 25 S C -0.701 173.812 174.600 -0.144 0.000 1.148 25 S CA 0.103 58.171 58.200 -0.220 0.000 0.886 25 S CB 2.382 65.484 63.200 -0.164 0.000 1.109 25 S HN 0.012 8.258 8.310 -0.107 0.000 0.458 26 G N -0.179 108.543 108.800 -0.131 0.000 2.192 26 G HA2 -0.227 nan 3.960 nan 0.000 0.193 26 G HA3 -0.227 nan 3.960 nan 0.000 0.193 26 G C -2.262 172.702 174.900 0.108 0.000 0.999 26 G CA 0.350 45.434 45.100 -0.027 0.000 0.659 26 G HN 0.373 8.559 8.290 -0.173 0.000 0.503 27 Y N -5.107 115.182 120.300 -0.019 0.000 2.705 27 Y HA 0.421 nan 4.550 nan 0.000 0.332 27 Y C -2.023 173.896 175.900 0.032 0.000 1.221 27 Y CA -2.857 55.260 58.100 0.029 0.000 1.059 27 Y CB 0.979 39.388 38.460 -0.085 0.000 1.298 27 Y HN -0.707 7.420 8.280 -0.256 0.000 0.459 28 S N 2.237 118.086 115.700 0.248 0.000 3.072 28 S HA 0.076 nan 4.470 nan 0.000 0.306 28 S C 0.748 175.436 174.600 0.146 0.000 1.207 28 S CA -0.463 57.831 58.200 0.156 0.000 1.008 28 S CB -1.201 62.126 63.200 0.211 0.000 1.390 28 S HN 0.386 9.000 8.310 0.508 0.000 0.523 29 F N 6.920 126.641 119.950 -0.382 0.000 2.176 29 F HA -0.480 nan 4.527 nan 0.000 0.301 29 F C -0.337 175.386 175.800 -0.128 0.000 1.071 29 F CA 3.305 61.107 58.000 -0.330 0.000 1.289 29 F CB 0.215 38.990 39.000 -0.375 0.000 1.028 29 F HN -0.134 8.025 8.300 -0.234 0.000 0.494 30 T N -7.113 107.362 114.554 -0.131 0.000 3.055 30 T HA -0.143 nan 4.350 nan 0.000 0.265 30 T C 2.022 176.420 174.700 -0.503 0.000 1.111 30 T CA 1.654 63.557 62.100 -0.328 0.000 1.118 30 T CB -0.483 68.286 68.868 -0.166 0.000 0.909 30 T HN -0.183 8.029 8.240 -0.002 0.027 0.501 31 S N 2.171 117.731 115.700 -0.232 0.000 2.501 31 S HA -0.040 nan 4.470 nan 0.000 0.220 31 S C -0.408 173.994 174.600 -0.331 0.000 0.997 31 S CA 2.335 60.350 58.200 -0.307 0.000 0.919 31 S CB 0.646 63.665 63.200 -0.301 0.000 0.778 31 S HN 0.267 8.429 8.310 0.005 0.151 0.523 32 Y N -1.415 118.782 120.300 -0.171 0.000 2.630 32 Y HA 0.184 nan 4.550 nan 0.000 0.337 32 Y C -1.195 174.677 175.900 -0.045 0.000 1.051 32 Y CA -2.477 55.653 58.100 0.049 0.000 1.121 32 Y CB 2.017 40.443 38.460 -0.056 0.000 1.299 32 Y HN -0.943 7.462 8.280 0.209 0.000 0.498 33 W N -1.007 120.470 121.300 0.295 0.000 2.313 33 W HA 0.100 nan 4.660 nan 0.000 0.328 33 W C -0.749 175.707 176.519 -0.105 0.000 1.197 33 W CA 0.414 57.862 57.345 0.172 0.000 1.235 33 W CB 1.306 30.895 29.460 0.215 0.000 1.158 33 W HN -0.107 8.459 8.180 0.643 0.000 0.578 34 L N 2.916 124.191 121.223 0.087 0.000 2.341 34 L HA 0.488 nan 4.340 nan 0.000 0.278 34 L C -2.000 174.878 176.870 0.014 0.000 1.005 34 L CA -1.115 53.661 54.840 -0.106 0.000 0.818 34 L CB 3.243 45.235 42.059 -0.111 0.000 1.259 34 L HN 0.308 8.631 8.230 0.156 0.000 0.418 35 H N 4.711 123.758 119.070 -0.038 0.000 2.499 35 H HA 0.524 nan 4.556 nan 0.000 0.340 35 H C -1.276 173.890 175.328 -0.270 0.000 1.148 35 H CA -1.839 54.200 56.048 -0.016 0.000 1.215 35 H CB 3.226 33.123 29.762 0.225 0.000 1.529 35 H HN 0.931 9.018 8.280 -0.321 0.000 0.510 36 W N 0.191 121.450 121.300 -0.069 0.000 2.532 36 W HA 0.481 nan 4.660 nan 0.000 0.321 36 W C -1.353 175.080 176.519 -0.142 0.000 1.037 36 W CA -0.835 56.468 57.345 -0.070 0.000 1.220 36 W CB 1.942 31.340 29.460 -0.104 0.000 1.361 36 W HN 0.768 8.941 8.180 -0.011 0.000 0.468 37 I N 2.702 123.445 120.570 0.289 0.000 2.647 37 I HA 0.669 nan 4.170 nan 0.000 0.295 37 I C -2.301 173.979 176.117 0.271 0.000 1.078 37 I CA -1.496 59.954 61.300 0.251 0.000 1.048 37 I CB 4.382 42.604 38.000 0.370 0.000 1.239 37 I HN 0.813 9.267 8.210 0.407 0.000 0.421 38 K N 5.136 125.585 120.400 0.081 0.000 2.307 38 K HA 0.501 nan 4.320 nan 0.000 0.263 38 K C -2.260 174.334 176.600 -0.010 0.000 0.973 38 K CA -1.529 54.661 56.287 -0.161 0.000 0.846 38 K CB 2.605 34.956 32.500 -0.248 0.000 1.100 38 K HN 0.623 8.909 8.250 0.061 0.000 0.438 39 Q N 7.796 127.586 119.800 -0.017 0.000 2.508 39 Q HA 0.229 nan 4.340 nan 0.000 0.247 39 Q C -1.395 174.604 176.000 -0.001 0.000 1.047 39 Q CA -1.525 54.324 55.803 0.077 0.000 0.783 39 Q CB 1.744 30.620 28.738 0.229 0.000 1.172 39 Q HN 0.866 8.947 8.270 -0.135 0.108 0.515 40 R N 8.494 128.998 120.500 0.006 0.000 2.640 40 R HA -0.074 nan 4.340 nan 0.000 0.270 40 R C -1.397 174.923 176.300 0.035 0.000 1.024 40 R CA -0.645 55.465 56.100 0.017 0.000 1.085 40 R CB -0.288 30.042 30.300 0.050 0.000 0.963 40 R HN 0.337 8.626 8.270 0.032 0.000 0.426 41 P HA -0.209 nan 4.420 nan 0.000 0.219 41 P C -0.481 176.846 177.300 0.045 0.000 1.151 41 P CA 1.048 64.175 63.100 0.045 0.000 0.850 41 P CB 0.040 31.773 31.700 0.055 0.000 0.784 42 G N -4.510 104.317 108.800 0.046 0.000 3.102 42 G HA2 -0.141 nan 3.960 nan 0.000 0.264 42 G HA3 -0.141 nan 3.960 nan 0.000 0.264 42 G C -0.017 174.907 174.900 0.041 0.000 0.788 42 G CA -0.678 44.448 45.100 0.043 0.000 2.029 42 G HN -0.113 8.167 8.290 0.049 0.040 0.608 43 Q N 1.702 121.524 119.800 0.036 0.000 1.818 43 Q HA -0.579 nan 4.340 nan 0.000 0.186 43 Q C 0.960 176.982 176.000 0.038 0.000 2.909 43 Q CA 1.748 57.569 55.803 0.030 0.000 0.260 43 Q CB -0.683 28.066 28.738 0.018 0.000 0.339 43 Q HN 0.122 8.353 8.270 0.036 0.061 0.398 44 G N -1.106 107.721 108.800 0.044 0.000 2.134 44 G HA2 -0.335 nan 3.960 nan 0.000 0.246 44 G HA3 -0.335 nan 3.960 nan 0.000 0.246 44 G C -1.674 173.275 174.900 0.081 0.000 1.024 44 G CA 0.162 45.296 45.100 0.057 0.000 0.895 44 G HN -0.114 8.158 8.290 0.041 0.042 0.420 45 L N 3.638 124.917 121.223 0.092 0.000 2.292 45 L HA 0.215 nan 4.340 nan 0.000 0.284 45 L C -0.417 176.554 176.870 0.169 0.000 1.065 45 L CA -0.669 54.255 54.840 0.139 0.000 0.806 45 L CB 0.623 42.775 42.059 0.155 0.000 1.175 45 L HN -0.083 8.192 8.230 0.076 0.000 0.431 46 E N 1.855 122.171 120.200 0.193 0.000 2.263 46 E HA 0.318 nan 4.350 nan 0.000 0.268 46 E C -1.887 174.852 176.600 0.232 0.000 0.884 46 E CA -1.917 54.618 56.400 0.226 0.000 0.766 46 E CB 2.679 32.527 29.700 0.247 0.000 1.196 46 E HN 0.158 8.626 8.360 0.180 0.000 0.416 47 W N 6.580 127.915 121.300 0.059 0.000 2.251 47 W HA -0.031 nan 4.660 nan 0.000 0.327 47 W C -0.508 175.990 176.519 -0.036 0.000 1.361 47 W CA 1.402 58.752 57.345 0.007 0.000 1.234 47 W CB 0.599 30.036 29.460 -0.038 0.000 1.212 47 W HN 0.661 9.086 8.180 0.409 0.000 0.557 48 I N 5.750 125.999 120.570 -0.535 0.000 2.685 48 I HA 0.068 nan 4.170 nan 0.000 0.251 48 I C -0.685 175.046 176.117 -0.645 0.000 1.102 48 I CA 1.374 62.267 61.300 -0.679 0.000 1.442 48 I CB 1.424 38.978 38.000 -0.744 0.000 1.194 48 I HN 0.459 8.313 8.210 -0.594 0.000 0.448 49 G N -5.996 102.133 108.800 -1.119 0.000 2.430 49 G HA2 0.292 nan 3.960 nan 0.000 0.300 49 G HA3 0.292 nan 3.960 nan 0.000 0.300 49 G C -3.039 171.389 174.900 -0.786 0.000 1.330 49 G CA 0.281 44.715 45.100 -1.110 0.000 0.813 49 G HN -0.797 6.824 8.290 -1.115 0.000 0.487 50 G N -3.067 105.610 108.800 -0.205 0.000 2.692 50 G HA2 1.007 nan 3.960 nan 0.000 0.291 50 G HA3 1.007 nan 3.960 nan 0.000 0.291 50 G C -3.523 171.693 174.900 0.526 0.000 1.423 50 G CA -1.076 44.261 45.100 0.395 0.000 0.843 50 G HN 0.302 8.435 8.290 -0.261 0.000 0.486 51 I N -1.576 119.289 120.570 0.493 0.000 2.722 51 I HA 0.726 nan 4.170 nan 0.000 0.295 51 I C -2.706 173.190 176.117 -0.368 0.000 1.161 51 I CA -2.215 59.155 61.300 0.117 0.000 1.032 51 I CB 3.939 41.998 38.000 0.098 0.000 1.244 51 I HN 0.149 8.631 8.210 0.454 0.000 0.421 52 Y N 10.151 129.823 120.300 -1.046 0.000 2.504 52 Y HA 0.366 nan 4.550 nan 0.000 0.339 52 Y C -2.491 173.066 175.900 -0.572 0.000 0.974 52 Y CA -1.838 55.585 58.100 -1.129 0.000 1.232 52 Y CB -0.015 37.586 38.460 -1.431 0.000 1.108 52 Y HN 0.874 8.642 8.280 -0.672 0.109 0.509 53 P HA -0.294 nan 4.420 nan 0.000 0.215 53 P C 1.658 178.722 177.300 -0.394 0.000 1.163 53 P CA 2.909 65.684 63.100 -0.541 0.000 0.894 53 P CB 0.097 31.140 31.700 -1.094 0.000 0.791 54 G N -3.348 105.093 108.800 -0.599 0.000 2.624 54 G HA2 -0.353 nan 3.960 nan 0.000 0.221 54 G HA3 -0.353 nan 3.960 nan 0.000 0.221 54 G C 0.094 174.907 174.900 -0.144 0.000 1.169 54 G CA 2.371 47.248 45.100 -0.371 0.000 0.771 54 G HN -0.043 7.686 8.290 -0.935 0.000 0.598 55 N N -1.730 116.933 118.700 -0.063 0.000 2.200 55 N HA 0.002 nan 4.740 nan 0.000 0.224 55 N C -0.088 175.435 175.510 0.020 0.000 1.179 55 N CA -1.300 51.767 53.050 0.029 0.000 0.877 55 N CB 0.196 38.746 38.487 0.105 0.000 1.072 55 N HN -0.693 7.642 8.380 -0.075 0.000 0.519 56 R N -3.614 116.868 120.500 -0.030 0.000 3.758 56 R HA -0.402 nan 4.340 nan 0.000 0.299 56 R C -1.346 174.972 176.300 0.030 0.000 1.182 56 R CA 1.132 57.230 56.100 -0.003 0.000 0.809 56 R CB -2.594 27.727 30.300 0.036 0.000 1.249 56 R HN -0.012 8.012 8.270 -0.099 0.187 0.497 57 D N -0.599 119.811 120.400 0.016 0.000 2.308 57 D HA 0.093 nan 4.640 nan 0.000 0.251 57 D C -0.850 175.536 176.300 0.143 0.000 1.127 57 D CA 0.211 54.272 54.000 0.102 0.000 0.876 57 D CB 2.404 43.287 40.800 0.139 0.000 1.176 57 D HN -0.509 8.063 8.370 -0.012 -0.209 0.446 58 T N -1.576 113.136 114.554 0.264 0.000 2.938 58 T HA 0.715 nan 4.350 nan 0.000 0.285 58 T C -1.018 173.863 174.700 0.301 0.000 1.028 58 T CA -2.448 59.814 62.100 0.269 0.000 1.005 58 T CB 2.595 71.501 68.868 0.064 0.000 1.157 58 T HN 0.040 8.425 8.240 0.242 0.000 0.550 59 R N -0.268 120.247 120.500 0.024 0.000 2.536 59 R HA 0.342 nan 4.340 nan 0.000 0.269 59 R C -2.349 173.795 176.300 -0.260 0.000 1.113 59 R CA -0.026 56.087 56.100 0.022 0.000 0.948 59 R CB 4.135 34.469 30.300 0.058 0.000 1.237 59 R HN 0.103 8.246 8.270 -0.211 0.000 0.441 60 Y N 1.656 122.050 120.300 0.157 0.000 2.553 60 Y HA 0.591 nan 4.550 nan 0.000 0.347 60 Y C -0.724 175.298 175.900 0.203 0.000 1.019 60 Y CA -1.174 56.987 58.100 0.101 0.000 1.032 60 Y CB 3.707 42.233 38.460 0.109 0.000 1.284 60 Y HN 0.038 8.520 8.280 0.337 0.000 0.466 61 T N -0.628 114.177 114.554 0.419 0.000 2.868 61 T HA 0.187 nan 4.350 nan 0.000 0.292 61 T C 1.152 176.033 174.700 0.301 0.000 1.028 61 T CA -1.426 60.913 62.100 0.398 0.000 1.059 61 T CB 1.631 70.776 68.868 0.461 0.000 0.991 61 T HN 0.321 8.780 8.240 0.365 0.000 0.531 62 Q N 2.470 122.392 119.800 0.204 0.000 2.173 62 Q HA -0.365 nan 4.340 nan 0.000 0.208 62 Q C 1.917 177.957 176.000 0.067 0.000 0.989 62 Q CA 3.459 59.335 55.803 0.120 0.000 0.872 62 Q CB -0.893 27.894 28.738 0.082 0.000 0.909 62 Q HN 0.466 8.855 8.270 0.198 0.000 0.420 63 R N -0.101 120.426 120.500 0.046 0.000 2.075 63 R HA -0.188 nan 4.340 nan 0.000 0.230 63 R C 2.175 178.344 176.300 -0.218 0.000 1.140 63 R CA 2.781 58.792 56.100 -0.149 0.000 0.928 63 R CB -0.385 29.722 30.300 -0.321 0.000 0.834 63 R HN -0.086 8.232 8.270 0.116 0.022 0.429 64 F N -3.578 116.418 119.950 0.077 0.000 2.773 64 F HA -0.077 nan 4.527 nan 0.000 0.299 64 F C 0.513 176.303 175.800 -0.018 0.000 1.204 64 F CA 0.960 58.994 58.000 0.057 0.000 1.454 64 F CB -0.904 38.160 39.000 0.106 0.000 1.117 64 F HN -0.549 7.885 8.300 0.223 0.000 0.590 65 K N 0.387 120.830 120.400 0.071 0.000 2.074 65 K HA -0.357 nan 4.320 nan 0.000 0.209 65 K C 0.682 177.177 176.600 -0.176 0.000 1.048 65 K CA 2.790 59.029 56.287 -0.080 0.000 0.926 65 K CB -0.269 32.222 32.500 -0.014 0.000 0.713 65 K HN -0.629 7.454 8.250 0.078 0.214 0.444 66 D N -5.561 114.781 120.400 -0.096 0.000 2.395 66 D HA 0.179 nan 4.640 nan 0.000 0.213 66 D C -0.901 175.361 176.300 -0.064 0.000 1.110 66 D CA 0.652 54.596 54.000 -0.093 0.000 0.835 66 D CB 0.363 41.124 40.800 -0.064 0.000 0.965 66 D HN -0.371 7.959 8.370 -0.066 0.000 0.505 67 K N -1.578 118.804 120.400 -0.029 0.000 2.373 67 K HA 0.106 nan 4.320 nan 0.000 0.200 67 K C -1.627 175.008 176.600 0.059 0.000 1.054 67 K CA -0.965 55.340 56.287 0.029 0.000 1.065 67 K CB 1.815 34.352 32.500 0.061 0.000 0.886 67 K HN -0.398 7.632 8.250 -0.023 0.206 0.546 68 A N -1.705 121.127 122.820 0.020 0.000 2.515 68 A HA 0.466 nan 4.320 nan 0.000 0.298 68 A C -2.044 175.515 177.584 -0.040 0.000 1.059 68 A CA -0.766 51.282 52.037 0.018 0.000 0.698 68 A CB 2.412 21.490 19.000 0.129 0.000 1.289 68 A HN -0.528 7.592 8.150 -0.050 0.000 0.404 69 K N 3.082 123.490 120.400 0.013 0.000 2.579 69 K HA 0.317 nan 4.320 nan 0.000 0.250 69 K C -1.346 175.320 176.600 0.110 0.000 0.952 69 K CA -0.801 55.532 56.287 0.076 0.000 0.857 69 K CB 2.338 34.843 32.500 0.007 0.000 1.123 69 K HN 0.009 8.237 8.250 -0.036 0.000 0.433 70 L N 6.086 127.461 121.223 0.252 0.000 2.357 70 L HA 0.596 nan 4.340 nan 0.000 0.273 70 L C -0.861 176.107 176.870 0.162 0.000 1.080 70 L CA -0.527 54.389 54.840 0.127 0.000 0.803 70 L CB 0.828 42.942 42.059 0.091 0.000 1.174 70 L HN 0.439 8.979 8.230 0.517 0.000 0.443 71 T N 1.106 115.770 114.554 0.184 0.000 2.885 71 T HA 0.307 nan 4.350 nan 0.000 0.322 71 T C -2.265 172.607 174.700 0.288 0.000 1.387 71 T CA -0.252 61.975 62.100 0.212 0.000 1.041 71 T CB 3.367 72.353 68.868 0.196 0.000 1.287 71 T HN -0.119 8.238 8.240 0.196 0.000 0.491 72 A N 2.172 125.149 122.820 0.263 0.000 2.549 72 A HA 0.827 nan 4.320 nan 0.000 0.297 72 A C -2.308 175.435 177.584 0.266 0.000 1.061 72 A CA -0.457 51.761 52.037 0.302 0.000 0.690 72 A CB 3.097 22.284 19.000 0.311 0.000 1.287 72 A HN 0.000 8.274 8.150 0.205 0.000 0.402 73 V N 2.097 122.155 119.914 0.240 0.000 2.284 73 V HA 0.399 nan 4.120 nan 0.000 0.274 73 V C 0.619 176.756 176.094 0.072 0.000 1.023 73 V CA -1.008 61.386 62.300 0.156 0.000 0.808 73 V CB 0.160 32.092 31.823 0.181 0.000 1.035 73 V HN 0.781 8.978 8.190 0.197 0.111 0.445 74 T N 4.712 119.342 114.554 0.128 0.000 2.788 74 T HA -0.267 nan 4.350 nan 0.000 0.268 74 T C 1.969 176.666 174.700 -0.005 0.000 1.044 74 T CA 3.703 65.883 62.100 0.133 0.000 1.139 74 T CB -0.298 68.646 68.868 0.127 0.000 0.867 74 T HN 0.636 8.953 8.240 0.129 0.000 0.454 75 S N 1.923 117.615 115.700 -0.013 0.000 2.447 75 S HA -0.136 nan 4.470 nan 0.000 0.233 75 S C 0.533 175.082 174.600 -0.086 0.000 1.006 75 S CA 1.667 59.843 58.200 -0.040 0.000 0.957 75 S CB -0.331 62.857 63.200 -0.020 0.000 0.773 75 S HN 0.305 8.622 8.310 0.013 0.000 0.507 76 A N -0.853 121.897 122.820 -0.117 0.000 2.431 76 A HA 0.304 nan 4.320 nan 0.000 0.239 76 A C -1.370 176.002 177.584 -0.353 0.000 1.230 76 A CA -0.777 51.159 52.037 -0.168 0.000 0.928 76 A CB 0.696 19.644 19.000 -0.085 0.000 1.006 76 A HN -0.591 7.338 8.150 -0.090 0.167 0.520 77 N N -3.527 114.834 118.700 -0.565 0.000 2.710 77 N HA -0.442 nan 4.740 nan 0.000 0.249 77 N C -1.817 172.925 175.510 -1.280 0.000 1.059 77 N CA 1.236 53.536 53.050 -1.250 0.000 0.720 77 N CB -1.905 36.116 38.487 -0.776 0.000 0.983 77 N HN -0.292 7.713 8.380 -0.399 0.135 0.544 78 T N -0.860 113.185 114.554 -0.849 0.000 2.841 78 T HA 0.556 nan 4.350 nan 0.000 0.285 78 T C -2.280 172.229 174.700 -0.318 0.000 0.991 78 T CA -0.357 61.426 62.100 -0.529 0.000 0.966 78 T CB 2.949 71.573 68.868 -0.407 0.000 0.962 78 T HN -0.420 7.432 8.240 -0.637 0.006 0.438 79 A N 6.466 129.205 122.820 -0.135 0.000 2.312 79 A HA 0.949 nan 4.320 nan 0.000 0.328 79 A C -2.463 175.056 177.584 -0.109 0.000 1.158 79 A CA -2.343 49.759 52.037 0.109 0.000 0.821 79 A CB 2.754 22.000 19.000 0.410 0.000 1.170 79 A HN 0.697 8.772 8.150 -0.125 0.000 0.490 80 Y N -0.763 119.694 120.300 0.263 0.000 2.376 80 Y HA 0.540 nan 4.550 nan 0.000 0.340 80 Y C -1.833 173.976 175.900 -0.152 0.000 0.965 80 Y CA -1.601 56.555 58.100 0.092 0.000 1.078 80 Y CB 3.722 42.200 38.460 0.030 0.000 1.193 80 Y HN 0.972 9.311 8.280 0.298 0.120 0.452 81 M N 2.737 122.131 119.600 -0.343 0.000 2.383 81 M HA 0.509 nan 4.480 nan 0.000 0.325 81 M C -2.566 173.524 176.300 -0.351 0.000 1.092 81 M CA -1.060 53.849 55.300 -0.651 0.000 0.961 81 M CB 3.923 35.629 32.600 -1.490 0.000 1.672 81 M HN 0.750 8.778 8.290 -0.263 0.104 0.438 82 E N 5.964 126.018 120.200 -0.243 0.000 2.255 82 E HA 0.494 nan 4.350 nan 0.000 0.256 82 E C -2.106 174.408 176.600 -0.143 0.000 0.887 82 E CA -1.680 54.623 56.400 -0.161 0.000 0.782 82 E CB 3.195 32.840 29.700 -0.092 0.000 1.214 82 E HN 0.059 8.286 8.360 -0.223 0.000 0.417 83 L N 7.579 128.709 121.223 -0.155 0.000 2.276 83 L HA 0.327 nan 4.340 nan 0.000 0.286 83 L C -1.115 175.721 176.870 -0.055 0.000 1.061 83 L CA -0.880 53.904 54.840 -0.093 0.000 0.807 83 L CB 0.899 42.888 42.059 -0.116 0.000 1.177 83 L HN -0.130 7.989 8.230 -0.186 0.000 0.429 84 S N 2.888 118.571 115.700 -0.029 0.000 2.730 84 S HA 0.295 nan 4.470 nan 0.000 0.284 84 S C 0.178 174.773 174.600 -0.008 0.000 1.153 84 S CA -1.365 56.821 58.200 -0.024 0.000 0.995 84 S CB 1.597 64.780 63.200 -0.028 0.000 1.058 84 S HN -0.247 8.052 8.310 -0.018 0.000 0.552 85 S N 0.668 116.363 115.700 -0.008 0.000 3.243 85 S HA -0.504 nan 4.470 nan 0.000 0.333 85 S C -0.521 174.085 174.600 0.010 0.000 0.913 85 S CA 0.308 58.507 58.200 -0.001 0.000 1.310 85 S CB -1.812 61.385 63.200 -0.006 0.000 0.894 85 S HN 0.407 8.709 8.310 -0.013 0.000 0.498 86 L N -1.145 120.087 121.223 0.015 0.000 2.492 86 L HA -0.147 nan 4.340 nan 0.000 0.280 86 L C 0.285 177.178 176.870 0.037 0.000 1.240 86 L CA 1.546 56.405 54.840 0.032 0.000 0.831 86 L CB 0.166 42.245 42.059 0.034 0.000 1.100 86 L HN -0.159 8.076 8.230 0.009 0.000 0.505 87 T N -3.855 110.731 114.554 0.053 0.000 2.645 87 T HA 0.146 nan 4.350 nan 0.000 0.300 87 T C -0.970 173.771 174.700 0.069 0.000 1.210 87 T CA -0.870 61.260 62.100 0.050 0.000 1.034 87 T CB 2.105 70.996 68.868 0.040 0.000 1.537 87 T HN -0.116 8.298 8.240 0.069 -0.133 0.492 88 N N -1.233 117.505 118.700 0.062 0.000 2.188 88 N HA -0.185 nan 4.740 nan 0.000 0.184 88 N C 2.041 177.603 175.510 0.086 0.000 1.018 88 N CA 2.863 55.957 53.050 0.073 0.000 0.858 88 N CB 0.070 38.591 38.487 0.057 0.000 0.989 88 N HN 0.247 8.656 8.380 0.049 0.000 0.426 89 E N -0.773 119.474 120.200 0.078 0.000 2.153 89 E HA -0.238 nan 4.350 nan 0.000 0.194 89 E C 1.690 178.372 176.600 0.137 0.000 0.988 89 E CA 2.276 58.731 56.400 0.091 0.000 0.811 89 E CB -0.480 29.260 29.700 0.067 0.000 0.746 89 E HN -0.493 7.905 8.360 0.064 0.000 0.466 90 D N -1.090 119.402 120.400 0.153 0.000 2.403 90 D HA -0.129 nan 4.640 nan 0.000 0.227 90 D C -0.072 176.391 176.300 0.273 0.000 0.995 90 D CA 1.489 55.629 54.000 0.234 0.000 0.928 90 D CB -0.598 40.310 40.800 0.179 0.000 0.887 90 D HN -0.553 7.775 8.370 0.119 0.113 0.529 91 S N 0.671 116.485 115.700 0.191 0.000 2.439 91 S HA 0.011 nan 4.470 nan 0.000 0.282 91 S C -1.816 172.868 174.600 0.140 0.000 1.170 91 S CA 1.580 59.888 58.200 0.180 0.000 1.054 91 S CB 0.249 63.532 63.200 0.139 0.000 0.956 91 S HN -0.569 7.640 8.310 0.153 0.193 0.490 92 A N 3.423 126.322 122.820 0.132 0.000 2.483 92 A HA 0.264 nan 4.320 nan 0.000 0.306 92 A C -3.187 174.338 177.584 -0.098 0.000 1.137 92 A CA -0.428 51.580 52.037 -0.048 0.000 0.626 92 A CB 1.998 20.872 19.000 -0.209 0.000 1.352 92 A HN -0.243 8.064 8.150 0.262 0.000 0.508 93 V N -1.812 117.962 119.914 -0.233 0.000 2.417 93 V HA 0.729 nan 4.120 nan 0.000 0.291 93 V C -2.178 173.683 176.094 -0.389 0.000 1.024 93 V CA -2.950 59.231 62.300 -0.199 0.000 0.861 93 V CB 1.896 33.598 31.823 -0.201 0.000 0.985 93 V HN -0.188 7.767 8.190 -0.215 0.107 0.436 94 Y N 7.367 127.612 120.300 -0.090 0.000 2.331 94 Y HA 0.703 nan 4.550 nan 0.000 0.338 94 Y C -0.676 175.250 175.900 0.043 0.000 0.992 94 Y CA -2.037 56.106 58.100 0.073 0.000 1.121 94 Y CB 1.286 39.854 38.460 0.178 0.000 1.184 94 Y HN -0.404 8.099 8.280 0.372 0.000 0.469 95 Y N 1.576 122.112 120.300 0.392 0.000 2.528 95 Y HA 0.441 nan 4.550 nan 0.000 0.335 95 Y C -1.100 174.844 175.900 0.074 0.000 1.093 95 Y CA -1.491 56.791 58.100 0.302 0.000 1.134 95 Y CB 3.466 42.220 38.460 0.490 0.000 1.253 95 Y HN 0.815 9.463 8.280 0.615 0.000 0.478 96 c N -1.983 116.594 118.600 -0.039 0.000 2.456 96 c HA 0.856 nan 4.570 nan 0.000 0.325 96 c C -1.555 172.345 174.090 -0.317 0.000 1.217 96 c CA -3.747 52.221 56.329 -0.601 0.000 1.687 96 c CB 2.262 44.087 42.510 -1.142 0.000 2.270 96 c HN 0.409 8.851 8.230 0.121 -0.140 0.499 97 S N 1.196 116.636 115.700 -0.434 0.000 2.549 97 S HA 0.924 nan 4.470 nan 0.000 0.280 97 S C -2.492 171.829 174.600 -0.465 0.000 1.109 97 S CA -1.846 56.015 58.200 -0.564 0.000 0.905 97 S CB 2.470 65.087 63.200 -0.971 0.000 1.081 97 S HN 0.892 8.825 8.310 -0.463 0.099 0.477 98 I N 4.673 124.967 120.570 -0.460 0.000 2.478 98 I HA 0.499 nan 4.170 nan 0.000 0.287 98 I C -2.767 173.082 176.117 -0.446 0.000 1.042 98 I CA -1.799 59.223 61.300 -0.463 0.000 1.067 98 I CB 3.401 41.083 38.000 -0.529 0.000 1.233 98 I HN 0.402 8.325 8.210 -0.479 0.000 0.431 99 I N 5.239 125.566 120.570 -0.404 0.000 2.646 99 I HA 0.890 nan 4.170 nan 0.000 0.299 99 I C -2.442 173.455 176.117 -0.367 0.000 1.036 99 I CA -2.152 58.901 61.300 -0.411 0.000 1.074 99 I CB 3.015 40.935 38.000 -0.134 0.000 1.258 99 I HN -0.210 7.756 8.210 -0.406 0.000 0.430 100 Y N 3.825 123.580 120.300 -0.909 0.000 2.264 100 Y HA 0.137 nan 4.550 nan 0.000 0.315 100 Y C -2.681 172.712 175.900 -0.844 0.000 1.262 100 Y CA -0.093 57.656 58.100 -0.586 0.000 1.176 100 Y CB 3.330 41.620 38.460 -0.284 0.000 1.283 100 Y HN 0.425 7.976 8.280 -1.215 0.000 0.405 101 F N 5.906 125.577 119.950 -0.465 0.000 2.706 101 F HA 0.215 nan 4.527 nan 0.000 0.313 101 F C -0.184 175.371 175.800 -0.408 0.000 1.096 101 F CA 0.863 58.648 58.000 -0.358 0.000 1.219 101 F CB 0.070 38.956 39.000 -0.191 0.000 1.051 101 F HN 0.331 8.316 8.300 -0.525 0.000 0.568 102 D N -1.321 118.701 120.400 -0.630 0.000 2.363 102 D HA -0.117 nan 4.640 nan 0.000 0.226 102 D C -0.800 175.493 176.300 -0.011 0.000 1.020 102 D CA 0.967 54.788 54.000 -0.297 0.000 0.892 102 D CB -0.349 40.325 40.800 -0.209 0.000 0.900 102 D HN -0.067 7.569 8.370 -1.224 0.000 0.531 103 Y N -1.410 118.826 120.300 -0.106 0.000 2.331 103 Y HA 0.074 nan 4.550 nan 0.000 0.326 103 Y C -1.024 174.964 175.900 0.147 0.000 1.020 103 Y CA -2.209 55.989 58.100 0.163 0.000 1.136 103 Y CB 1.612 40.341 38.460 0.447 0.000 1.157 103 Y HN -0.812 7.344 8.280 -0.105 0.060 0.444 104 A N 6.876 129.988 122.820 0.486 0.000 1.940 104 A HA -0.272 nan 4.320 nan 0.000 0.219 104 A C 0.390 178.048 177.584 0.123 0.000 1.176 104 A CA 2.839 55.018 52.037 0.237 0.000 0.631 104 A CB -0.319 18.805 19.000 0.207 0.000 0.814 104 A HN 0.432 8.918 8.150 0.560 0.000 0.446 105 D N -3.966 116.462 120.400 0.046 0.000 2.319 105 D HA -0.019 nan 4.640 nan 0.000 0.230 105 D C -0.625 175.571 176.300 -0.174 0.000 1.094 105 D CA 1.240 55.187 54.000 -0.089 0.000 0.856 105 D CB -0.221 40.572 40.800 -0.013 0.000 0.915 105 D HN 0.018 8.518 8.370 0.216 0.000 0.517 106 F N 0.530 120.234 119.950 -0.411 0.000 2.706 106 F HA 0.098 nan 4.527 nan 0.000 0.365 106 F C -2.259 173.549 175.800 0.013 0.000 1.469 106 F CA -0.856 56.998 58.000 -0.243 0.000 1.110 106 F CB 1.117 39.881 39.000 -0.394 0.000 1.893 106 F HN -0.649 7.388 8.300 -0.111 0.197 0.573 107 I N 2.945 123.417 120.570 -0.163 0.000 2.371 107 I HA 0.117 nan 4.170 nan 0.000 0.290 107 I C -1.242 174.672 176.117 -0.338 0.000 1.028 107 I CA -0.748 60.426 61.300 -0.209 0.000 1.345 107 I CB -0.038 37.917 38.000 -0.075 0.000 1.407 107 I HN 0.003 8.166 8.210 -0.077 0.000 0.501 108 M N 8.040 127.367 119.600 -0.455 0.000 2.134 108 M HA 0.272 nan 4.480 nan 0.000 0.310 108 M C -2.394 173.571 176.300 -0.559 0.000 0.966 108 M CA -0.493 54.558 55.300 -0.414 0.000 0.922 108 M CB 2.645 34.950 32.600 -0.492 0.000 1.537 108 M HN 0.543 8.535 8.290 -0.498 0.000 0.424 109 D N 4.819 124.787 120.400 -0.721 0.000 2.330 109 D HA 0.246 nan 4.640 nan 0.000 0.249 109 D C -1.755 174.095 176.300 -0.751 0.000 1.306 109 D CA 0.236 53.913 54.000 -0.538 0.000 0.956 109 D CB 1.960 42.629 40.800 -0.217 0.000 1.261 109 D HN 0.208 7.890 8.370 -1.147 0.000 0.544 110 Y N 2.609 122.806 120.300 -0.171 0.000 2.499 110 Y HA 0.205 nan 4.550 nan 0.000 0.347 110 Y C -1.908 173.930 175.900 -0.103 0.000 0.987 110 Y CA -1.667 56.415 58.100 -0.029 0.000 1.044 110 Y CB 4.360 42.773 38.460 -0.078 0.000 1.245 110 Y HN 0.230 8.330 8.280 -0.298 0.000 0.461 111 W N -0.723 120.618 121.300 0.069 0.000 2.882 111 W HA 0.464 nan 4.660 nan 0.000 0.345 111 W C -0.246 176.330 176.519 0.095 0.000 1.125 111 W CA -1.219 56.148 57.345 0.036 0.000 1.167 111 W CB 2.963 32.392 29.460 -0.051 0.000 1.431 111 W HN 0.379 8.871 8.180 0.520 0.000 0.543 112 G N -0.194 108.829 108.800 0.372 0.000 2.516 112 G HA2 -0.046 nan 3.960 nan 0.000 0.276 112 G HA3 -0.046 nan 3.960 nan 0.000 0.276 112 G C -0.926 174.181 174.900 0.345 0.000 1.390 112 G CA -0.638 44.619 45.100 0.262 0.000 1.050 112 G HN 0.371 8.886 8.290 0.376 0.000 0.519 113 Q N -2.013 117.917 119.800 0.216 0.000 2.302 113 Q HA -0.029 nan 4.340 nan 0.000 0.202 113 Q C 0.169 176.241 176.000 0.119 0.000 0.936 113 Q CA -0.440 55.471 55.803 0.180 0.000 0.886 113 Q CB 0.516 29.308 28.738 0.090 0.000 0.986 113 Q HN 0.272 8.639 8.270 0.154 -0.004 0.487 114 G N -3.063 105.746 108.800 0.015 0.000 2.906 114 G HA2 -0.237 nan 3.960 nan 0.000 0.686 114 G HA3 -0.237 nan 3.960 nan 0.000 0.686 114 G C -0.734 174.111 174.900 -0.092 0.000 1.170 114 G CA -0.767 44.147 45.100 -0.311 0.000 0.775 114 G HN -0.581 7.986 8.290 0.101 -0.216 0.630 115 T N 5.525 120.076 114.554 -0.006 0.000 3.042 115 T HA 0.204 nan 4.350 nan 0.000 0.356 115 T C -0.204 174.559 174.700 0.106 0.000 1.233 115 T CA -0.410 61.733 62.100 0.072 0.000 1.038 115 T CB 0.361 69.307 68.868 0.131 0.000 1.089 115 T HN 0.165 8.304 8.240 0.012 0.108 0.531 116 T N 8.189 122.768 114.554 0.042 0.000 2.817 116 T HA 0.114 nan 4.350 nan 0.000 0.295 116 T C -1.163 173.587 174.700 0.084 0.000 0.958 116 T CA 0.852 62.989 62.100 0.062 0.000 1.157 116 T CB 0.579 69.451 68.868 0.006 0.000 0.898 116 T HN 0.325 8.567 8.240 0.003 0.000 0.536 117 V N 9.549 129.555 119.914 0.153 0.000 2.630 117 V HA 0.681 nan 4.120 nan 0.000 0.305 117 V C -0.453 175.707 176.094 0.110 0.000 1.046 117 V CA -1.199 61.174 62.300 0.122 0.000 0.934 117 V CB 2.136 34.056 31.823 0.163 0.000 1.003 117 V HN -0.068 8.255 8.190 0.222 0.000 0.451 118 T N 7.675 122.277 114.554 0.080 0.000 2.949 118 T HA 0.278 nan 4.350 nan 0.000 0.300 118 T C -1.621 173.152 174.700 0.122 0.000 0.988 118 T CA -0.476 61.681 62.100 0.095 0.000 0.993 118 T CB 1.629 70.515 68.868 0.029 0.000 0.984 118 T HN 0.348 8.625 8.240 0.061 0.000 0.442 119 V N 8.167 128.164 119.914 0.138 0.000 2.348 119 V HA 0.622 nan 4.120 nan 0.000 0.270 119 V C -1.402 174.783 176.094 0.152 0.000 1.037 119 V CA -0.795 61.581 62.300 0.126 0.000 0.872 119 V CB -0.450 31.435 31.823 0.104 0.000 1.002 119 V HN 0.168 8.443 8.190 0.142 0.000 0.464 120 S N 5.584 121.385 115.700 0.167 0.000 2.547 120 S HA 0.353 nan 4.470 nan 0.000 0.270 120 S C -1.187 173.480 174.600 0.113 0.000 1.150 120 S CA -0.632 57.666 58.200 0.163 0.000 0.850 120 S CB 2.368 65.758 63.200 0.318 0.000 1.118 120 S HN 0.245 8.647 8.310 0.154 0.000 0.461 121 S N 2.926 118.654 115.700 0.046 0.000 2.528 121 S HA 0.036 nan 4.470 nan 0.000 0.219 121 S C -0.309 174.289 174.600 -0.003 0.000 0.985 121 S CA -0.108 58.106 58.200 0.024 0.000 0.914 121 S CB 0.182 63.383 63.200 0.001 0.000 0.776 121 S HN 0.292 8.614 8.310 0.021 0.000 0.526 122 A N 2.707 125.488 122.820 -0.065 0.000 2.521 122 A HA -0.199 nan 4.320 nan 0.000 0.237 122 A C -1.102 176.456 177.584 -0.044 0.000 1.087 122 A CA 0.971 52.887 52.037 -0.202 0.000 0.777 122 A CB 0.569 19.147 19.000 -0.703 0.000 1.035 122 A HN -0.753 7.309 8.150 -0.060 0.053 0.510 123 K N -1.990 118.372 120.400 -0.063 0.000 2.221 123 K HA 0.245 nan 4.320 nan 0.000 0.258 123 K C -0.986 175.714 176.600 0.167 0.000 0.944 123 K CA -1.605 54.722 56.287 0.065 0.000 0.823 123 K CB 0.696 33.212 32.500 0.027 0.000 1.113 123 K HN -0.116 8.027 8.250 -0.178 0.000 0.431 124 T N 3.530 118.232 114.554 0.248 0.000 2.908 124 T HA -0.045 nan 4.350 nan 0.000 0.325 124 T C -0.561 174.278 174.700 0.233 0.000 1.092 124 T CA 1.105 63.394 62.100 0.314 0.000 1.125 124 T CB 0.264 69.276 68.868 0.239 0.000 1.016 124 T HN 0.309 8.673 8.240 0.206 0.000 0.550 125 T N 6.050 120.761 114.554 0.263 0.000 3.237 125 T HA 0.254 nan 4.350 nan 0.000 0.319 125 T C -1.381 173.360 174.700 0.068 0.000 1.037 125 T CA 0.062 62.249 62.100 0.146 0.000 1.048 125 T CB 2.802 71.743 68.868 0.122 0.000 1.081 125 T HN 0.268 8.732 8.240 0.374 0.000 0.455 126 A N 5.691 128.532 122.820 0.035 0.000 2.466 126 A HA 0.306 nan 4.320 nan 0.000 0.238 126 A C -1.789 175.745 177.584 -0.083 0.000 1.074 126 A CA -2.341 49.668 52.037 -0.046 0.000 0.774 126 A CB -0.704 18.297 19.000 0.003 0.000 1.015 126 A HN 0.195 8.380 8.150 0.058 0.000 0.498 127 P HA 0.194 nan 4.420 nan 0.000 0.278 127 P C -1.544 175.680 177.300 -0.127 0.000 1.258 127 P CA -1.143 61.904 63.100 -0.088 0.000 0.811 127 P CB 1.048 32.637 31.700 -0.186 0.000 1.063 128 S N 1.165 116.763 115.700 -0.170 0.000 2.532 128 S HA 0.220 nan 4.470 nan 0.000 0.318 128 S C -0.857 173.366 174.600 -0.629 0.000 1.083 128 S CA -0.674 57.280 58.200 -0.409 0.000 1.131 128 S CB 0.869 63.837 63.200 -0.387 0.000 0.973 128 S HN 0.291 8.438 8.310 -0.089 0.109 0.468 129 V N 6.403 126.018 119.914 -0.498 0.000 2.368 129 V HA 0.300 nan 4.120 nan 0.000 0.266 129 V C -0.858 175.032 176.094 -0.340 0.000 1.045 129 V CA -0.336 61.754 62.300 -0.350 0.000 0.899 129 V CB -0.367 31.341 31.823 -0.193 0.000 1.006 129 V HN 0.471 8.434 8.190 -0.377 0.000 0.470 130 Y N 7.260 127.574 120.300 0.024 0.000 2.341 130 Y HA 0.483 nan 4.550 nan 0.000 0.338 130 Y C -2.015 173.911 175.900 0.043 0.000 0.965 130 Y CA -3.451 54.668 58.100 0.033 0.000 1.108 130 Y CB 1.519 40.001 38.460 0.036 0.000 1.180 130 Y HN 0.857 9.077 8.280 -0.101 0.000 0.458 131 P HA 0.420 nan 4.420 nan 0.000 0.274 131 P C -1.620 175.775 177.300 0.159 0.000 1.237 131 P CA -0.436 62.762 63.100 0.163 0.000 0.793 131 P CB 0.892 32.684 31.700 0.153 0.000 0.977 132 L N 1.106 122.412 121.223 0.139 0.000 2.404 132 L HA 0.320 nan 4.340 nan 0.000 0.272 132 L C -1.753 175.141 176.870 0.040 0.000 0.980 132 L CA -0.526 54.368 54.840 0.090 0.000 0.836 132 L CB 2.340 44.449 42.059 0.084 0.000 1.238 132 L HN 0.261 8.587 8.230 0.161 0.000 0.408 133 A N 3.337 126.179 122.820 0.037 0.000 2.515 133 A HA 0.629 nan 4.320 nan 0.000 0.296 133 A C -2.720 174.881 177.584 0.028 0.000 1.094 133 A CA -2.803 49.233 52.037 -0.002 0.000 0.718 133 A CB 1.301 20.373 19.000 0.121 0.000 1.307 133 A HN 0.245 8.430 8.150 0.058 0.000 0.408 134 P HA 0.151 nan 4.420 nan 0.000 0.280 134 P C -1.185 176.181 177.300 0.111 0.000 1.244 134 P CA -0.215 62.916 63.100 0.053 0.000 0.784 134 P CB 0.484 32.210 31.700 0.042 0.000 0.913 135 V N -3.533 116.427 119.914 0.076 0.000 2.572 135 V HA 0.101 nan 4.120 nan 0.000 0.291 135 V C 0.420 176.559 176.094 0.076 0.000 1.039 135 V CA -1.170 61.175 62.300 0.075 0.000 1.055 135 V CB -0.675 31.177 31.823 0.047 0.000 0.969 135 V HN 0.034 8.256 8.190 0.053 0.000 0.482 136 C N 5.093 124.440 119.300 0.079 0.000 0.168 136 C HA -0.311 nan 4.460 nan 0.000 0.017 136 C C 0.893 175.934 174.990 0.085 0.000 0.171 136 C CA 0.348 59.405 59.018 0.065 0.000 0.499 136 C CB -1.057 26.710 27.740 0.045 0.000 3.212 136 C HN 0.623 8.791 8.230 0.084 0.113 1.118 137 G N 0.230 109.069 108.800 0.064 0.000 4.084 137 G HA2 0.062 nan 3.960 nan 0.000 0.293 137 G HA3 0.062 nan 3.960 nan 0.000 0.293 137 G C -1.654 173.285 174.900 0.065 0.000 1.303 137 G CA -0.117 45.026 45.100 0.072 0.000 1.289 137 G HN 0.205 8.523 8.290 0.046 0.000 0.609 138 D N 1.974 122.415 120.400 0.067 0.000 2.483 138 D HA 0.055 nan 4.640 nan 0.000 0.220 138 D C -0.448 175.884 176.300 0.053 0.000 1.173 138 D CA -0.158 53.872 54.000 0.049 0.000 0.964 138 D CB -0.858 39.965 40.800 0.039 0.000 1.046 138 D HN -0.503 7.847 8.370 0.079 0.067 0.517 139 T N -2.322 112.263 114.554 0.052 0.000 2.794 139 T HA 0.361 nan 4.350 nan 0.000 0.280 139 T C 0.996 175.715 174.700 0.031 0.000 0.987 139 T CA -0.686 61.443 62.100 0.049 0.000 0.993 139 T CB 1.347 70.255 68.868 0.066 0.000 0.939 139 T HN -0.456 7.813 8.240 0.049 0.000 0.449 140 T N 2.274 116.840 114.554 0.021 0.000 2.822 140 T HA -0.152 nan 4.350 nan 0.000 0.270 140 T C 0.436 175.144 174.700 0.015 0.000 1.064 140 T CA 0.851 62.959 62.100 0.013 0.000 1.131 140 T CB -0.022 68.849 68.868 0.006 0.000 0.858 140 T HN 0.666 8.917 8.240 0.018 0.000 0.483 141 G N -0.380 108.432 108.800 0.020 0.000 3.055 141 G HA2 -0.211 nan 3.960 nan 0.000 0.685 141 G HA3 -0.211 nan 3.960 nan 0.000 0.685 141 G C -0.477 174.434 174.900 0.017 0.000 1.212 141 G CA -0.520 44.591 45.100 0.020 0.000 0.822 141 G HN -0.606 7.659 8.290 0.024 0.039 0.610 142 S N 1.433 117.146 115.700 0.021 0.000 1.476 142 S HA -0.515 nan 4.470 nan 0.000 0.242 142 S C -0.766 173.845 174.600 0.019 0.000 0.711 142 S CA 2.112 60.323 58.200 0.018 0.000 1.268 142 S CB -0.276 62.931 63.200 0.011 0.000 1.523 142 S HN 0.661 8.986 8.310 0.024 0.000 0.510 143 S N -0.569 115.139 115.700 0.013 0.000 2.570 143 S HA 0.757 nan 4.470 nan 0.000 0.286 143 S C -1.978 172.621 174.600 -0.001 0.000 1.099 143 S CA -0.929 57.273 58.200 0.004 0.000 0.913 143 S CB 3.169 66.362 63.200 -0.011 0.000 1.085 143 S HN -0.428 7.816 8.310 0.011 0.072 0.480 144 V N -0.461 119.441 119.914 -0.020 0.000 3.046 144 V HA 0.432 nan 4.120 nan 0.000 0.316 144 V C -2.251 173.766 176.094 -0.128 0.000 1.104 144 V CA -1.563 60.705 62.300 -0.054 0.000 1.006 144 V CB 3.456 35.264 31.823 -0.025 0.000 1.058 144 V HN 0.789 8.963 8.190 -0.026 0.000 0.440 145 T N 5.865 120.320 114.554 -0.165 0.000 2.985 145 T HA 0.469 nan 4.350 nan 0.000 0.315 145 T C -1.018 173.535 174.700 -0.245 0.000 1.001 145 T CA -0.532 61.456 62.100 -0.186 0.000 1.016 145 T CB 0.361 69.167 68.868 -0.103 0.000 0.993 145 T HN 0.136 8.286 8.240 -0.150 0.000 0.454 146 L N 4.825 125.837 121.223 -0.353 0.000 2.469 146 L HA 0.817 nan 4.340 nan 0.000 0.253 146 L C -0.818 175.959 176.870 -0.155 0.000 1.143 146 L CA -1.975 52.668 54.840 -0.329 0.000 0.804 146 L CB 1.434 43.220 42.059 -0.455 0.000 1.214 146 L HN 0.468 8.459 8.230 -0.399 0.000 0.476 147 G N -2.813 106.009 108.800 0.037 0.000 2.682 147 G HA2 0.552 nan 3.960 nan 0.000 0.290 147 G HA3 0.552 nan 3.960 nan 0.000 0.290 147 G C -2.953 172.157 174.900 0.351 0.000 1.425 147 G CA -0.101 45.120 45.100 0.202 0.000 0.807 147 G HN -0.011 8.305 8.290 0.043 0.000 0.482 148 c N -0.083 118.720 118.600 0.338 0.000 2.752 148 c HA 0.718 nan 4.570 nan 0.000 0.360 148 c C -1.971 172.218 174.090 0.166 0.000 1.081 148 c CA -0.182 56.275 56.329 0.214 0.000 1.272 148 c CB 2.112 44.675 42.510 0.089 0.000 1.754 148 c HN 0.192 8.622 8.230 0.334 0.000 0.483 149 L N 7.451 128.760 121.223 0.143 0.000 2.307 149 L HA 0.763 nan 4.340 nan 0.000 0.284 149 L C -2.207 174.708 176.870 0.076 0.000 1.023 149 L CA -1.134 53.794 54.840 0.146 0.000 0.810 149 L CB 3.581 45.772 42.059 0.221 0.000 1.231 149 L HN 0.741 9.061 8.230 0.150 0.000 0.423 150 V N 5.701 125.668 119.914 0.088 0.000 2.376 150 V HA 0.564 nan 4.120 nan 0.000 0.287 150 V C -1.946 174.250 176.094 0.171 0.000 1.015 150 V CA -1.393 60.941 62.300 0.058 0.000 0.834 150 V CB 0.588 32.449 31.823 0.063 0.000 1.001 150 V HN 1.042 9.212 8.190 0.135 0.101 0.428 151 K N 4.047 124.511 120.400 0.106 0.000 2.509 151 K HA 0.810 nan 4.320 nan 0.000 0.266 151 K C -0.091 176.575 176.600 0.110 0.000 0.987 151 K CA -2.175 54.198 56.287 0.143 0.000 0.868 151 K CB 3.381 35.958 32.500 0.128 0.000 1.421 151 K HN 0.719 8.832 8.250 -0.034 0.117 0.444 152 G N 0.397 109.235 108.800 0.063 0.000 2.289 152 G HA2 -0.431 nan 3.960 nan 0.000 0.280 152 G HA3 -0.431 nan 3.960 nan 0.000 0.280 152 G C -1.635 173.311 174.900 0.075 0.000 1.089 152 G CA 0.694 45.817 45.100 0.038 0.000 0.939 152 G HN 0.179 8.488 8.290 0.030 0.000 0.499 153 Y N -4.543 115.790 120.300 0.055 0.000 2.536 153 Y HA 0.618 nan 4.550 nan 0.000 0.347 153 Y C -3.071 173.018 175.900 0.316 0.000 1.000 153 Y CA -3.314 54.785 58.100 -0.001 0.000 1.051 153 Y CB 2.412 40.675 38.460 -0.327 0.000 1.259 153 Y HN -0.923 7.246 8.280 -0.184 0.000 0.468 154 F N 0.006 120.135 119.950 0.298 0.000 2.654 154 F HA 0.503 nan 4.527 nan 0.000 0.314 154 F C -3.154 172.936 175.800 0.484 0.000 1.116 154 F CA -2.245 55.988 58.000 0.389 0.000 1.017 154 F CB 3.959 43.065 39.000 0.176 0.000 1.285 154 F HN -0.110 8.452 8.300 0.435 0.000 0.448 155 P HA 0.267 nan 4.420 nan 0.000 0.276 155 P C -0.028 177.259 177.300 -0.022 0.000 1.261 155 P CA -0.824 61.968 63.100 -0.514 0.000 0.800 155 P CB 0.651 32.093 31.700 -0.429 0.000 1.066 156 E N -1.863 118.204 120.200 -0.222 0.000 2.253 156 E HA -0.331 nan 4.350 nan 0.000 0.202 156 E C -1.107 175.416 176.600 -0.128 0.000 1.014 156 E CA 3.184 59.350 56.400 -0.389 0.000 0.823 156 E CB -2.452 26.965 29.700 -0.472 0.000 0.736 156 E HN 0.584 8.740 8.360 -0.341 0.000 0.478 157 P HA 0.101 nan 4.420 nan 0.000 0.281 157 P C -1.989 175.243 177.300 -0.113 0.000 1.286 157 P CA -0.309 62.730 63.100 -0.100 0.000 0.772 157 P CB 0.089 31.709 31.700 -0.133 0.000 0.862 158 V N 2.701 122.546 119.914 -0.115 0.000 2.686 158 V HA 0.231 nan 4.120 nan 0.000 0.306 158 V C -0.197 175.818 176.094 -0.131 0.000 1.065 158 V CA -0.340 61.847 62.300 -0.189 0.000 0.894 158 V CB 3.918 35.493 31.823 -0.413 0.000 1.004 158 V HN 0.253 8.394 8.190 -0.082 0.000 0.424 159 T N 10.095 124.570 114.554 -0.131 0.000 3.145 159 T HA 0.316 nan 4.350 nan 0.000 0.362 159 T C -1.262 173.368 174.700 -0.116 0.000 1.340 159 T CA -0.530 61.510 62.100 -0.101 0.000 1.069 159 T CB -1.073 67.742 68.868 -0.089 0.000 1.129 159 T HN 0.204 8.357 8.240 -0.144 0.000 0.585 160 L N 6.372 127.530 121.223 -0.108 0.000 2.375 160 L HA 0.523 nan 4.340 nan 0.000 0.271 160 L C -0.851 175.932 176.870 -0.145 0.000 1.107 160 L CA -0.431 54.319 54.840 -0.151 0.000 0.806 160 L CB 0.891 42.891 42.059 -0.100 0.000 1.146 160 L HN 0.063 8.245 8.230 -0.079 0.000 0.447 161 T N 4.365 118.765 114.554 -0.256 0.000 2.792 161 T HA 0.326 nan 4.350 nan 0.000 0.303 161 T C -2.344 172.134 174.700 -0.370 0.000 1.310 161 T CA -0.540 61.458 62.100 -0.169 0.000 1.007 161 T CB 2.507 71.328 68.868 -0.078 0.000 1.335 161 T HN 0.031 8.049 8.240 -0.370 0.000 0.504 162 W N 0.646 121.941 121.300 -0.008 0.000 2.619 162 W HA 0.352 nan 4.660 nan 0.000 0.327 162 W C -0.917 175.604 176.519 0.003 0.000 1.027 162 W CA -1.222 56.122 57.345 -0.001 0.000 1.233 162 W CB 2.457 31.914 29.460 -0.006 0.000 1.370 162 W HN 0.364 8.647 8.180 0.172 0.000 0.453 163 N N 4.726 123.546 118.700 0.200 0.000 2.725 163 N HA -0.533 nan 4.740 nan 0.000 0.251 163 N C -0.155 175.405 175.510 0.082 0.000 1.031 163 N CA 1.293 54.427 53.050 0.139 0.000 0.720 163 N CB -1.624 36.965 38.487 0.170 0.000 0.930 163 N HN 0.625 9.113 8.380 0.154 -0.015 0.543 164 S N -4.095 111.627 115.700 0.037 0.000 3.614 164 S HA -0.474 nan 4.470 nan 0.000 0.360 164 S C 0.304 174.922 174.600 0.030 0.000 1.023 164 S CA 1.337 59.546 58.200 0.015 0.000 1.114 164 S CB -1.556 61.651 63.200 0.012 0.000 0.907 164 S HN 0.713 9.471 8.310 0.012 -0.441 0.470 165 G N -1.986 106.846 108.800 0.053 0.000 2.184 165 G HA2 -0.419 nan 3.960 nan 0.000 0.264 165 G HA3 -0.419 nan 3.960 nan 0.000 0.264 165 G C 0.388 175.324 174.900 0.060 0.000 0.975 165 G CA 0.661 45.795 45.100 0.057 0.000 0.642 165 G HN 0.158 8.384 8.290 0.068 0.106 0.536 166 S N 0.928 116.669 115.700 0.067 0.000 2.522 166 S HA -0.104 nan 4.470 nan 0.000 0.227 166 S C -0.260 174.377 174.600 0.063 0.000 0.986 166 S CA 2.378 60.612 58.200 0.056 0.000 0.929 166 S CB 0.597 63.830 63.200 0.054 0.000 0.769 166 S HN -0.116 8.044 8.310 0.075 0.196 0.529 167 L N 1.965 123.246 121.223 0.096 0.000 2.313 167 L HA 0.152 nan 4.340 nan 0.000 0.273 167 L C -1.614 175.291 176.870 0.058 0.000 1.028 167 L CA -0.447 54.438 54.840 0.075 0.000 0.871 167 L CB 0.023 42.154 42.059 0.120 0.000 1.242 167 L HN -0.820 7.433 8.230 0.130 0.055 0.434 168 S N 1.938 117.645 115.700 0.011 0.000 2.526 168 S HA 0.121 nan 4.470 nan 0.000 0.220 168 S C 0.365 174.929 174.600 -0.061 0.000 1.017 168 S CA -0.192 58.002 58.200 -0.010 0.000 0.930 168 S CB 1.085 64.281 63.200 -0.006 0.000 0.856 168 S HN 0.179 8.491 8.310 0.004 0.000 0.497 169 S N 0.837 116.496 115.700 -0.068 0.000 2.537 169 S HA 0.070 nan 4.470 nan 0.000 0.275 169 S C 1.063 175.581 174.600 -0.136 0.000 1.272 169 S CA -0.160 57.985 58.200 -0.091 0.000 1.050 169 S CB 0.459 63.623 63.200 -0.061 0.000 0.961 169 S HN -0.624 7.656 8.310 -0.049 0.000 0.496 170 G N 2.770 111.478 108.800 -0.153 0.000 2.155 170 G HA2 -0.335 nan 3.960 nan 0.000 0.257 170 G HA3 -0.335 nan 3.960 nan 0.000 0.257 170 G C -1.580 173.182 174.900 -0.230 0.000 0.983 170 G CA 0.563 45.566 45.100 -0.162 0.000 0.676 170 G HN 0.548 8.752 8.290 -0.145 0.000 0.528 171 V N -1.671 118.062 119.914 -0.302 0.000 2.612 171 V HA 0.610 nan 4.120 nan 0.000 0.301 171 V C -1.066 174.783 176.094 -0.408 0.000 1.046 171 V CA -2.181 59.941 62.300 -0.298 0.000 0.946 171 V CB 1.431 33.114 31.823 -0.233 0.000 1.003 171 V HN -0.789 7.199 8.190 -0.274 0.038 0.459 172 H N 4.640 123.667 119.070 -0.072 0.000 3.018 172 H HA 0.324 nan 4.556 nan 0.000 0.334 172 H C -1.243 173.981 175.328 -0.172 0.000 0.983 172 H CA -0.609 55.315 56.048 -0.208 0.000 1.363 172 H CB 3.527 33.120 29.762 -0.281 0.000 1.668 172 H HN 0.708 9.024 8.280 0.059 0.000 0.513 173 T N 5.369 119.850 114.554 -0.122 0.000 2.770 173 T HA 0.406 nan 4.350 nan 0.000 0.283 173 T C -0.908 173.712 174.700 -0.134 0.000 0.988 173 T CA -0.489 61.632 62.100 0.036 0.000 0.957 173 T CB 0.628 69.547 68.868 0.086 0.000 0.930 173 T HN 0.386 8.527 8.240 -0.166 0.000 0.443 174 F N 5.080 125.103 119.950 0.122 0.000 2.399 174 F HA 0.354 nan 4.527 nan 0.000 0.334 174 F C -1.243 174.611 175.800 0.090 0.000 1.097 174 F CA -2.964 55.095 58.000 0.097 0.000 1.076 174 F CB 0.003 39.054 39.000 0.085 0.000 1.162 174 F HN 0.079 8.743 8.300 0.606 0.000 0.495 175 P HA -0.154 nan 4.420 nan 0.000 0.263 175 P C -1.708 175.699 177.300 0.178 0.000 1.175 175 P CA 0.215 63.408 63.100 0.155 0.000 0.761 175 P CB 0.134 31.911 31.700 0.129 0.000 0.794 176 A N 2.214 125.122 122.820 0.146 0.000 2.488 176 A HA 0.002 nan 4.320 nan 0.000 0.249 176 A C -0.442 177.285 177.584 0.238 0.000 1.083 176 A CA 0.167 52.307 52.037 0.172 0.000 0.768 176 A CB 0.712 19.741 19.000 0.049 0.000 1.017 176 A HN -0.042 8.169 8.150 0.101 0.000 0.496 177 V N 3.869 123.926 119.914 0.240 0.000 2.483 177 V HA 0.165 nan 4.120 nan 0.000 0.295 177 V C -1.251 174.951 176.094 0.180 0.000 1.035 177 V CA -0.836 61.582 62.300 0.198 0.000 0.896 177 V CB 2.180 34.069 31.823 0.110 0.000 0.986 177 V HN 0.356 8.668 8.190 0.203 0.000 0.447 178 L N 4.939 126.190 121.223 0.046 0.000 2.275 178 L HA 0.315 nan 4.340 nan 0.000 0.288 178 L C -0.904 175.873 176.870 -0.155 0.000 1.046 178 L CA -0.691 53.981 54.840 -0.279 0.000 0.805 178 L CB 0.839 42.615 42.059 -0.471 0.000 1.193 178 L HN 0.229 8.512 8.230 0.088 0.000 0.426 179 Q N 7.441 127.144 119.800 -0.162 0.000 2.558 179 Q HA 0.255 nan 4.340 nan 0.000 0.252 179 Q C -0.729 175.197 176.000 -0.124 0.000 1.015 179 Q CA -1.331 54.411 55.803 -0.102 0.000 0.720 179 Q CB 0.772 29.476 28.738 -0.058 0.000 1.215 179 Q HN 0.912 8.936 8.270 -0.213 0.118 0.500 180 S N 5.603 121.227 115.700 -0.127 0.000 3.312 180 S HA -0.357 nan 4.470 nan 0.000 0.423 180 S C -0.751 173.738 174.600 -0.185 0.000 0.840 180 S CA 0.565 58.685 58.200 -0.132 0.000 1.357 180 S CB -0.169 62.975 63.200 -0.093 0.000 0.969 180 S HN 0.649 8.892 8.310 -0.112 0.000 0.641 181 D N -4.954 115.290 120.400 -0.260 0.000 2.978 181 D HA -0.363 nan 4.640 nan 0.000 0.205 181 D C -1.635 174.429 176.300 -0.394 0.000 1.093 181 D CA 1.693 55.446 54.000 -0.411 0.000 1.006 181 D CB -0.844 39.737 40.800 -0.366 0.000 1.116 181 D HN 0.223 8.450 8.370 -0.239 0.000 0.419 182 L N -2.438 118.622 121.223 -0.270 0.000 2.436 182 L HA 0.281 nan 4.340 nan 0.000 0.268 182 L C -1.324 175.401 176.870 -0.241 0.000 0.974 182 L CA -0.991 53.742 54.840 -0.179 0.000 0.826 182 L CB 3.271 45.269 42.059 -0.101 0.000 1.291 182 L HN -0.971 6.919 8.230 -0.254 0.188 0.406 183 Y N 3.390 123.545 120.300 -0.241 0.000 2.282 183 Y HA 0.346 nan 4.550 nan 0.000 0.335 183 Y C -0.749 174.921 175.900 -0.384 0.000 1.335 183 Y CA 0.412 58.263 58.100 -0.416 0.000 1.529 183 Y CB 1.844 39.789 38.460 -0.858 0.000 1.429 183 Y HN 0.931 9.035 8.280 -0.119 0.105 0.563 184 T N -0.787 113.770 114.554 0.005 0.000 3.578 184 T HA 0.419 nan 4.350 nan 0.000 0.343 184 T C -2.481 172.339 174.700 0.199 0.000 1.126 184 T CA 0.404 62.568 62.100 0.105 0.000 1.092 184 T CB 1.939 70.858 68.868 0.085 0.000 1.160 184 T HN -0.045 8.278 8.240 0.139 0.000 0.469 185 L N 4.824 126.217 121.223 0.283 0.000 2.301 185 L HA 0.964 nan 4.340 nan 0.000 0.264 185 L C -2.810 174.186 176.870 0.211 0.000 1.016 185 L CA -2.165 52.832 54.840 0.262 0.000 0.821 185 L CB 4.114 46.352 42.059 0.298 0.000 1.346 185 L HN 1.030 9.348 8.230 0.324 0.107 0.429 186 S N -0.052 115.788 115.700 0.232 0.000 2.596 186 S HA 0.695 nan 4.470 nan 0.000 0.270 186 S C -2.359 172.459 174.600 0.363 0.000 1.155 186 S CA -0.984 57.351 58.200 0.224 0.000 0.827 186 S CB 2.507 65.780 63.200 0.120 0.000 1.130 186 S HN 0.077 8.557 8.310 0.282 0.000 0.467 187 S N -0.598 115.339 115.700 0.395 0.000 2.543 187 S HA 0.585 nan 4.470 nan 0.000 0.274 187 S C -2.553 172.340 174.600 0.488 0.000 1.149 187 S CA -0.717 57.794 58.200 0.519 0.000 0.866 187 S CB 1.642 65.145 63.200 0.505 0.000 1.111 187 S HN 0.121 8.626 8.310 0.326 0.000 0.457 188 S N 2.392 118.329 115.700 0.394 0.000 2.566 188 S HA 0.953 nan 4.470 nan 0.000 0.298 188 S C -2.490 172.009 174.600 -0.169 0.000 1.083 188 S CA -1.964 56.319 58.200 0.139 0.000 0.978 188 S CB 3.305 66.618 63.200 0.189 0.000 1.073 188 S HN 0.505 8.973 8.310 0.440 0.106 0.491 189 V N -0.166 119.467 119.914 -0.468 0.000 2.841 189 V HA 0.566 nan 4.120 nan 0.000 0.310 189 V C -2.596 173.258 176.094 -0.401 0.000 1.090 189 V CA -1.521 60.387 62.300 -0.652 0.000 0.930 189 V CB 4.315 35.321 31.823 -1.363 0.000 1.014 189 V HN 0.403 8.353 8.190 -0.401 0.000 0.425 190 T N 8.952 123.346 114.554 -0.267 0.000 2.864 190 T HA 0.519 nan 4.350 nan 0.000 0.310 190 T C -1.009 173.606 174.700 -0.142 0.000 1.040 190 T CA -0.551 61.446 62.100 -0.172 0.000 0.977 190 T CB -0.018 68.800 68.868 -0.083 0.000 0.976 190 T HN -0.164 7.819 8.240 -0.260 0.101 0.459 191 V N 0.621 120.454 119.914 -0.136 0.000 3.177 191 V HA 0.742 nan 4.120 nan 0.000 0.319 191 V C -0.975 175.106 176.094 -0.022 0.000 1.125 191 V CA -3.236 59.022 62.300 -0.070 0.000 1.029 191 V CB 3.044 34.836 31.823 -0.051 0.000 1.119 191 V HN -0.129 7.960 8.190 -0.168 0.000 0.452 192 T N -2.670 111.891 114.554 0.012 0.000 2.907 192 T HA 0.263 nan 4.350 nan 0.000 0.298 192 T C 1.507 176.250 174.700 0.071 0.000 1.017 192 T CA -0.906 61.213 62.100 0.031 0.000 1.118 192 T CB 0.552 69.437 68.868 0.028 0.000 0.948 192 T HN 0.003 8.251 8.240 0.013 0.000 0.531 193 S N 4.027 119.772 115.700 0.074 0.000 2.537 193 S HA -0.294 nan 4.470 nan 0.000 0.240 193 S C 1.083 175.748 174.600 0.108 0.000 0.981 193 S CA 2.866 61.136 58.200 0.117 0.000 0.948 193 S CB -0.360 62.896 63.200 0.093 0.000 0.759 193 S HN 0.548 8.764 8.310 0.052 0.126 0.531 194 S N 0.235 115.982 115.700 0.077 0.000 2.406 194 S HA 0.022 nan 4.470 nan 0.000 0.224 194 S C 1.175 175.816 174.600 0.069 0.000 1.030 194 S CA 2.511 60.746 58.200 0.058 0.000 0.958 194 S CB 0.537 63.760 63.200 0.039 0.000 0.811 194 S HN 0.315 8.589 8.310 0.066 0.075 0.489 195 T N 0.013 114.624 114.554 0.095 0.000 2.612 195 T HA -0.107 nan 4.350 nan 0.000 0.259 195 T C 0.311 175.109 174.700 0.164 0.000 1.065 195 T CA 1.563 63.730 62.100 0.111 0.000 1.167 195 T CB 0.011 68.947 68.868 0.114 0.000 0.863 195 T HN -0.431 7.764 8.240 0.096 0.103 0.407 196 W N 3.256 124.560 121.300 0.007 0.000 2.218 196 W HA 0.208 nan 4.660 nan 0.000 0.326 196 W C -1.262 175.265 176.519 0.013 0.000 1.276 196 W CA -1.975 55.379 57.345 0.014 0.000 1.210 196 W CB 0.676 30.144 29.460 0.013 0.000 1.143 196 W HN -0.664 7.715 8.180 0.332 0.000 0.563 197 P HA 0.161 nan 4.420 nan 0.000 0.255 197 P C -0.655 176.392 177.300 -0.421 0.000 1.248 197 P CA 0.082 62.507 63.100 -1.125 0.000 0.807 197 P CB 0.999 31.829 31.700 -1.449 0.000 1.150 198 S N -0.634 114.949 115.700 -0.195 0.000 2.419 198 S HA -0.218 nan 4.470 nan 0.000 0.235 198 S C 0.242 174.817 174.600 -0.042 0.000 1.019 198 S CA 1.864 60.006 58.200 -0.097 0.000 0.982 198 S CB 0.017 63.191 63.200 -0.045 0.000 0.789 198 S HN -0.375 7.771 8.310 -0.144 0.077 0.490 199 Q N -0.152 119.653 119.800 0.009 0.000 2.325 199 Q HA 0.117 nan 4.340 nan 0.000 0.270 199 Q C -1.428 174.651 176.000 0.132 0.000 1.020 199 Q CA -0.869 54.973 55.803 0.065 0.000 0.785 199 Q CB 2.351 31.140 28.738 0.084 0.000 1.259 199 Q HN -0.550 7.614 8.270 0.023 0.120 0.452 200 S N 3.509 119.278 115.700 0.115 0.000 2.563 200 S HA -0.116 nan 4.470 nan 0.000 0.284 200 S C -1.208 173.542 174.600 0.250 0.000 1.331 200 S CA 1.410 59.714 58.200 0.174 0.000 1.047 200 S CB 0.540 63.810 63.200 0.117 0.000 0.859 200 S HN 0.305 8.661 8.310 0.076 0.000 0.514 201 I N 4.379 125.149 120.570 0.333 0.000 2.512 201 I HA 0.359 nan 4.170 nan 0.000 0.287 201 I C -1.581 174.734 176.117 0.330 0.000 1.069 201 I CA -0.564 60.936 61.300 0.334 0.000 1.056 201 I CB 2.395 40.579 38.000 0.306 0.000 1.229 201 I HN 0.016 8.448 8.210 0.370 0.000 0.429 202 T N 7.975 122.696 114.554 0.278 0.000 2.908 202 T HA 0.634 nan 4.350 nan 0.000 0.290 202 T C -2.295 172.381 174.700 -0.039 0.000 1.034 202 T CA -1.030 61.150 62.100 0.133 0.000 1.010 202 T CB 3.097 72.005 68.868 0.066 0.000 1.068 202 T HN 0.786 9.556 8.240 0.288 -0.357 0.481 203 c N 5.360 123.786 118.600 -0.290 0.000 2.291 203 c HA 0.615 nan 4.570 nan 0.000 0.322 203 c C -2.114 171.716 174.090 -0.434 0.000 1.205 203 c CA -2.926 52.946 56.329 -0.763 0.000 1.495 203 c CB 0.173 42.179 42.510 -0.839 0.000 2.127 203 c HN 0.827 8.964 8.230 -0.155 0.000 0.452 204 N N 9.026 127.487 118.700 -0.398 0.000 2.420 204 N HA 0.348 nan 4.740 nan 0.000 0.249 204 N C -1.626 173.742 175.510 -0.236 0.000 1.033 204 N CA -0.109 52.799 53.050 -0.238 0.000 0.944 204 N CB 0.797 39.187 38.487 -0.161 0.000 1.113 204 N HN -0.165 7.917 8.380 -0.497 0.000 0.502 205 V N 4.436 124.234 119.914 -0.193 0.000 2.555 205 V HA 0.554 nan 4.120 nan 0.000 0.302 205 V C -1.968 174.046 176.094 -0.133 0.000 1.038 205 V CA -1.559 60.635 62.300 -0.177 0.000 0.887 205 V CB 3.132 34.842 31.823 -0.189 0.000 0.991 205 V HN 0.798 8.885 8.190 -0.171 0.000 0.434 206 A N 5.400 128.146 122.820 -0.124 0.000 2.398 206 A HA 0.653 nan 4.320 nan 0.000 0.301 206 A C -2.777 174.765 177.584 -0.070 0.000 1.041 206 A CA -0.994 50.991 52.037 -0.087 0.000 0.711 206 A CB 2.768 21.718 19.000 -0.082 0.000 1.240 206 A HN 0.177 8.242 8.150 -0.142 0.000 0.420 207 H N 5.171 124.145 119.070 -0.160 0.000 2.541 207 H HA 0.504 nan 4.556 nan 0.000 0.246 207 H C -1.382 173.888 175.328 -0.095 0.000 1.341 207 H CA -3.273 52.673 56.048 -0.171 0.000 1.469 207 H CB 2.357 32.006 29.762 -0.189 0.000 1.472 207 H HN 0.575 8.753 8.280 0.021 0.115 0.503 208 P HA -0.149 nan 4.420 nan 0.000 0.220 208 P C 0.700 177.887 177.300 -0.189 0.000 1.144 208 P CA 2.041 65.043 63.100 -0.163 0.000 0.800 208 P CB -0.158 31.455 31.700 -0.145 0.000 0.772 209 A N -3.651 118.940 122.820 -0.382 0.000 2.178 209 A HA -0.115 nan 4.320 nan 0.000 0.218 209 A C -0.302 177.255 177.584 -0.044 0.000 1.157 209 A CA 1.555 53.440 52.037 -0.253 0.000 0.689 209 A CB -0.420 18.355 19.000 -0.375 0.000 0.787 209 A HN 0.344 8.050 8.150 -0.675 0.038 0.465 210 S N -7.342 108.377 115.700 0.031 0.000 3.101 210 S HA 0.023 nan 4.470 nan 0.000 0.252 210 S C -0.451 174.191 174.600 0.070 0.000 0.920 210 S CA -1.014 57.253 58.200 0.111 0.000 1.158 210 S CB 0.403 63.741 63.200 0.231 0.000 1.125 210 S HN -0.533 7.694 8.310 -0.021 0.071 0.608 211 S N -0.266 115.446 115.700 0.021 0.000 3.419 211 S HA -0.481 nan 4.470 nan 0.000 0.350 211 S C -0.308 174.299 174.600 0.012 0.000 1.128 211 S CA 1.452 59.654 58.200 0.004 0.000 0.999 211 S CB -1.175 62.026 63.200 0.002 0.000 0.923 211 S HN -0.214 7.973 8.310 -0.012 0.116 0.522 212 T N 2.712 117.286 114.554 0.034 0.000 2.869 212 T HA 0.067 nan 4.350 nan 0.000 0.295 212 T C -0.950 173.743 174.700 -0.012 0.000 0.987 212 T CA 0.914 63.024 62.100 0.017 0.000 1.109 212 T CB 0.830 69.716 68.868 0.030 0.000 0.932 212 T HN -0.648 7.591 8.240 0.068 0.042 0.518 213 K N 5.950 126.333 120.400 -0.027 0.000 2.814 213 K HA 0.355 nan 4.320 nan 0.000 0.205 213 K C -1.298 175.273 176.600 -0.049 0.000 1.093 213 K CA -0.489 55.772 56.287 -0.042 0.000 1.035 213 K CB 1.135 33.615 32.500 -0.034 0.000 1.220 213 K HN 0.106 8.342 8.250 -0.023 0.000 0.576 214 V N 4.731 124.604 119.914 -0.067 0.000 2.539 214 V HA 0.162 nan 4.120 nan 0.000 0.292 214 V C -1.249 174.794 176.094 -0.085 0.000 1.045 214 V CA -0.692 61.565 62.300 -0.072 0.000 0.945 214 V CB 2.356 34.126 31.823 -0.088 0.000 0.993 214 V HN 0.705 8.848 8.190 -0.079 0.000 0.464 215 D N 4.437 124.797 120.400 -0.066 0.000 2.502 215 D HA 0.182 nan 4.640 nan 0.000 0.301 215 D C -1.254 175.016 176.300 -0.049 0.000 1.202 215 D CA -1.199 52.760 54.000 -0.068 0.000 0.878 215 D CB 0.589 41.364 40.800 -0.043 0.000 1.062 215 D HN 0.084 8.425 8.370 -0.049 0.000 0.499 216 K N 2.522 122.881 120.400 -0.068 0.000 2.355 216 K HA -0.056 nan 4.320 nan 0.000 0.270 216 K C -1.896 174.707 176.600 0.005 0.000 1.003 216 K CA -0.259 56.013 56.287 -0.025 0.000 0.957 216 K CB 1.125 33.605 32.500 -0.033 0.000 0.939 216 K HN -0.227 7.959 8.250 -0.106 0.000 0.482 217 K N 4.291 124.729 120.400 0.063 0.000 2.345 217 K HA 0.506 nan 4.320 nan 0.000 0.255 217 K C -0.688 176.021 176.600 0.182 0.000 0.934 217 K CA -1.492 54.866 56.287 0.118 0.000 0.801 217 K CB 2.248 34.812 32.500 0.107 0.000 1.137 217 K HN 0.046 8.336 8.250 0.067 0.000 0.424 218 I N 7.698 128.428 120.570 0.267 0.000 2.293 218 I HA 0.066 nan 4.170 nan 0.000 0.299 218 I C -0.892 175.546 176.117 0.534 0.000 1.153 218 I CA -1.757 59.746 61.300 0.338 0.000 1.302 218 I CB -2.492 35.661 38.000 0.256 0.000 1.460 218 I HN 0.207 8.588 8.210 0.285 0.000 0.552 219 E N 8.180 128.603 120.200 0.371 0.000 2.319 219 E HA 0.246 nan 4.350 nan 0.000 0.268 219 E C -2.131 174.689 176.600 0.367 0.000 1.050 219 E CA -2.655 53.915 56.400 0.284 0.000 0.878 219 E CB 0.398 30.183 29.700 0.142 0.000 1.066 219 E HN -0.462 8.062 8.360 0.273 0.000 0.406 220 P HA 0.262 nan 4.420 nan 0.000 0.274 220 P C -1.890 175.488 177.300 0.130 0.000 1.246 220 P CA -0.104 63.081 63.100 0.141 0.000 0.795 220 P CB 0.709 32.265 31.700 -0.241 0.000 1.006 221 R N -1.719 118.866 120.500 0.142 0.000 2.909 221 R HA 0.749 nan 4.340 nan 0.000 0.262 221 R C -1.092 175.249 176.300 0.069 0.000 1.095 221 R CA -1.469 54.687 56.100 0.093 0.000 0.965 221 R CB 2.508 32.870 30.300 0.104 0.000 1.300 221 R HN 0.249 8.628 8.270 0.181 0.000 0.442 222 G N -2.375 106.456 108.800 0.051 0.000 2.714 222 G HA2 0.578 nan 3.960 nan 0.000 0.292 222 G HA3 0.578 nan 3.960 nan 0.000 0.292 222 G C -3.012 171.908 174.900 0.033 0.000 1.308 222 G CA -1.889 43.233 45.100 0.038 0.000 0.964 222 G HN -0.360 7.959 8.290 0.048 0.000 0.484 223 P HA -0.153 nan 4.420 nan 0.000 0.243 223 P C -0.953 176.357 177.300 0.016 0.000 1.107 223 P CA 1.415 64.527 63.100 0.019 0.000 0.848 223 P CB -0.527 31.182 31.700 0.015 0.000 0.771 224 T N 2.175 116.738 114.554 0.015 0.000 3.213 224 T HA -0.294 nan 4.350 nan 0.000 0.417 224 T C -0.870 173.834 174.700 0.007 0.000 0.772 224 T CA 1.240 63.345 62.100 0.009 0.000 2.212 224 T CB -1.525 67.343 68.868 0.001 0.000 1.631 224 T HN 0.523 8.774 8.240 0.018 0.000 0.571 225 I N 0.000 120.579 120.570 0.015 0.000 2.984 225 I HA 0.000 nan 4.170 nan 0.000 0.288 225 I CA 0.000 61.308 61.300 0.014 0.000 1.566 225 I CB 0.000 38.006 38.000 0.010 0.000 1.214 225 I HN 0.000 8.223 8.210 0.022 0.000 0.494