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 2vxt_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASLGERVS LTcRASQDIG SKLYWLQQEP DGTFKRLIYA DATA SEQUENCE TSSLDSGVPK RFSGSRSGSD YSLTISSLES EDFVDYYcLQ YASSPYTFGG DATA SEQUENCE GTKLAIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.007 0.000 0.688 2 I N 1.169 121.726 120.570 -0.021 0.000 2.416 2 I HA 0.124 4.295 4.170 0.002 0.000 0.288 2 I C 0.596 176.699 176.117 -0.022 0.000 1.051 2 I CA -0.100 61.182 61.300 -0.029 0.000 1.375 2 I CB 0.805 38.773 38.000 -0.054 0.000 1.407 2 I HN 0.134 nan 8.210 nan 0.000 0.516 3 Q N 6.839 126.632 119.800 -0.012 0.000 2.257 3 Q HA 0.386 4.728 4.340 0.002 0.000 0.255 3 Q C -1.146 174.850 176.000 -0.006 0.000 0.920 3 Q CA -0.822 54.982 55.803 0.002 0.000 0.927 3 Q CB 1.155 29.902 28.738 0.014 0.000 1.229 3 Q HN 0.475 nan 8.270 nan 0.000 0.433 4 M N 3.272 122.872 119.600 -0.000 0.000 2.066 4 M HA 0.262 4.744 4.480 0.002 0.000 0.340 4 M C -0.900 175.422 176.300 0.037 0.000 1.053 4 M CA -0.307 54.988 55.300 -0.009 0.000 0.983 4 M CB 1.108 33.679 32.600 -0.048 0.000 1.520 4 M HN 0.490 nan 8.290 nan 0.000 0.428 5 T N 3.479 118.061 114.554 0.047 0.000 2.738 5 T HA 0.336 4.687 4.350 0.002 0.000 0.298 5 T C 0.046 174.801 174.700 0.091 0.000 0.962 5 T CA -0.322 61.818 62.100 0.066 0.000 0.972 5 T CB 0.705 69.608 68.868 0.058 0.000 0.928 5 T HN 0.538 nan 8.240 nan 0.000 0.474 6 Q N 2.949 122.813 119.800 0.107 0.000 2.307 6 Q HA 0.571 4.912 4.340 0.002 0.000 0.262 6 Q C -0.714 175.359 176.000 0.122 0.000 0.961 6 Q CA -0.618 55.272 55.803 0.146 0.000 0.882 6 Q CB 0.784 29.627 28.738 0.175 0.000 1.264 6 Q HN 0.757 nan 8.270 nan 0.000 0.446 7 S N 3.573 119.350 115.700 0.128 0.000 2.564 7 S HA 0.745 5.216 4.470 0.002 0.000 0.274 7 S C -2.851 171.794 174.600 0.075 0.000 1.124 7 S CA -1.388 56.863 58.200 0.085 0.000 0.869 7 S CB 2.015 65.255 63.200 0.066 0.000 1.105 7 S HN 0.528 nan 8.310 nan 0.000 0.472 8 P HA 0.298 nan 4.420 nan 0.000 0.279 8 P C 0.713 178.037 177.300 0.040 0.000 1.252 8 P CA -0.625 62.496 63.100 0.036 0.000 0.811 8 P CB 1.117 32.829 31.700 0.020 0.000 1.035 9 S N -0.390 115.329 115.700 0.031 0.000 2.453 9 S HA 0.001 4.473 4.470 0.002 0.000 0.231 9 S C 0.963 175.576 174.600 0.023 0.000 1.005 9 S CA 0.390 58.607 58.200 0.028 0.000 0.949 9 S CB -0.415 62.796 63.200 0.017 0.000 0.774 9 S HN 0.593 nan 8.310 nan 0.000 0.510 10 S N 0.368 116.080 115.700 0.020 0.000 2.677 10 S HA 0.635 5.106 4.470 0.002 0.000 0.283 10 S C -1.553 173.073 174.600 0.043 0.000 1.159 10 S CA -0.796 57.424 58.200 0.033 0.000 1.001 10 S CB 1.309 64.509 63.200 -0.000 0.000 1.032 10 S HN 0.293 nan 8.310 nan 0.000 0.487 11 L N 4.582 125.847 121.223 0.071 0.000 2.376 11 L HA 0.685 5.026 4.340 0.002 0.000 0.275 11 L C -0.592 176.357 176.870 0.132 0.000 0.987 11 L CA 0.064 54.946 54.840 0.069 0.000 0.828 11 L CB 1.810 43.884 42.059 0.025 0.000 1.249 11 L HN 0.638 nan 8.230 nan 0.000 0.409 12 S N 3.773 119.564 115.700 0.151 0.000 2.480 12 S HA 0.951 5.423 4.470 0.002 0.000 0.286 12 S C -0.152 174.570 174.600 0.203 0.000 1.180 12 S CA -0.087 58.252 58.200 0.232 0.000 1.075 12 S CB 1.261 64.630 63.200 0.280 0.000 0.996 12 S HN 0.941 nan 8.310 nan 0.000 0.487 13 A N 2.641 125.629 122.820 0.280 0.000 2.588 13 A HA 0.871 5.192 4.320 0.002 0.000 0.290 13 A C -0.782 176.990 177.584 0.313 0.000 1.136 13 A CA -0.771 51.408 52.037 0.237 0.000 0.681 13 A CB 1.170 20.260 19.000 0.151 0.000 1.282 13 A HN 0.610 nan 8.150 nan 0.000 0.421 14 S N -0.439 115.399 115.700 0.231 0.000 2.607 14 S HA 0.638 5.110 4.470 0.002 0.000 0.303 14 S C -0.312 174.435 174.600 0.246 0.000 1.086 14 S CA -0.625 57.684 58.200 0.182 0.000 0.995 14 S CB 1.127 64.370 63.200 0.073 0.000 1.084 14 S HN 0.602 nan 8.310 nan 0.000 0.507 15 L N 1.933 123.266 121.223 0.184 0.000 2.559 15 L HA 0.220 4.562 4.340 0.002 0.000 0.282 15 L C 1.558 178.479 176.870 0.085 0.000 1.232 15 L CA 0.977 55.916 54.840 0.165 0.000 0.885 15 L CB -0.352 41.757 42.059 0.084 0.000 1.131 15 L HN 1.138 nan 8.230 nan 0.000 0.498 16 G N 1.653 110.488 108.800 0.057 0.000 2.199 16 G HA2 -0.230 3.731 3.960 0.002 0.000 0.254 16 G HA3 -0.230 3.731 3.960 0.002 0.000 0.254 16 G C 0.231 175.125 174.900 -0.010 0.000 0.982 16 G CA -0.095 45.012 45.100 0.010 0.000 0.632 16 G HN 0.635 nan 8.290 nan 0.000 0.529 17 E N 0.245 120.445 120.200 0.001 0.000 2.349 17 E HA 0.426 4.777 4.350 0.002 0.000 0.265 17 E C 0.477 177.035 176.600 -0.070 0.000 1.064 17 E CA -0.700 55.688 56.400 -0.020 0.000 0.886 17 E CB 1.028 30.733 29.700 0.008 0.000 1.036 17 E HN 0.344 nan 8.360 nan 0.000 0.413 18 R N 1.915 122.369 120.500 -0.076 0.000 2.297 18 R HA 0.338 4.680 4.340 0.002 0.000 0.308 18 R C -0.766 175.465 176.300 -0.115 0.000 1.029 18 R CA -0.408 55.625 56.100 -0.110 0.000 0.929 18 R CB 0.656 30.901 30.300 -0.091 0.000 1.046 18 R HN 0.371 nan 8.270 nan 0.000 0.461 19 V N 0.461 120.277 119.914 -0.163 0.000 3.078 19 V HA 0.792 4.913 4.120 0.002 0.000 0.311 19 V C -0.861 175.117 176.094 -0.194 0.000 1.138 19 V CA -0.745 61.460 62.300 -0.159 0.000 1.007 19 V CB 1.985 33.703 31.823 -0.175 0.000 1.045 19 V HN 0.913 nan 8.190 nan 0.000 0.432 20 S N 2.476 118.076 115.700 -0.167 0.000 2.595 20 S HA 0.860 5.331 4.470 0.002 0.000 0.281 20 S C -1.135 173.362 174.600 -0.172 0.000 1.117 20 S CA -0.905 57.175 58.200 -0.199 0.000 0.873 20 S CB 1.809 64.917 63.200 -0.154 0.000 1.108 20 S HN 0.987 nan 8.310 nan 0.000 0.477 21 L N 1.435 122.521 121.223 -0.229 0.000 2.342 21 L HA 0.724 5.066 4.340 0.002 0.000 0.271 21 L C -0.503 176.363 176.870 -0.007 0.000 1.008 21 L CA -0.734 54.024 54.840 -0.137 0.000 0.818 21 L CB 2.388 44.298 42.059 -0.248 0.000 1.296 21 L HN 0.782 nan 8.230 nan 0.000 0.427 22 T N 0.003 114.660 114.554 0.171 0.000 2.876 22 T HA 0.435 4.786 4.350 0.002 0.000 0.289 22 T C -0.961 173.960 174.700 0.369 0.000 1.014 22 T CA -0.370 61.895 62.100 0.275 0.000 0.986 22 T CB 1.745 70.704 68.868 0.152 0.000 1.021 22 T HN 0.501 nan 8.240 nan 0.000 0.458 23 c N 2.767 121.614 118.600 0.412 0.000 2.369 23 c HA 0.686 5.257 4.570 0.002 0.000 0.322 23 c C 0.247 174.476 174.090 0.232 0.000 1.258 23 c CA -0.911 55.560 56.329 0.237 0.000 1.487 23 c CB 0.634 43.166 42.510 0.036 0.000 2.165 23 c HN 0.944 nan 8.230 nan 0.000 0.483 24 R N 2.882 123.473 120.500 0.152 0.000 2.338 24 R HA 0.714 5.055 4.340 0.002 0.000 0.317 24 R C -0.518 175.832 176.300 0.084 0.000 0.968 24 R CA -0.117 56.069 56.100 0.143 0.000 0.849 24 R CB 1.022 31.382 30.300 0.100 0.000 1.128 24 R HN 0.814 nan 8.270 nan 0.000 0.448 25 A N 2.657 125.530 122.820 0.089 0.000 2.309 25 A HA 0.250 4.571 4.320 0.002 0.000 0.298 25 A C 0.959 178.556 177.584 0.021 0.000 1.165 25 A CA -0.378 51.664 52.037 0.008 0.000 0.821 25 A CB 1.156 20.122 19.000 -0.056 0.000 1.102 25 A HN 0.979 nan 8.150 nan 0.000 0.500 26 S N 1.490 117.190 115.700 0.001 0.000 2.481 26 S HA 0.030 4.501 4.470 0.002 0.000 0.231 26 S C 0.597 175.199 174.600 0.003 0.000 0.996 26 S CA 0.735 58.939 58.200 0.007 0.000 0.942 26 S CB -0.182 63.021 63.200 0.004 0.000 0.768 26 S HN 0.763 nan 8.310 nan 0.000 0.520 27 Q N 0.133 119.928 119.800 -0.008 0.000 2.544 27 Q HA 0.401 4.742 4.340 0.002 0.000 0.291 27 Q C -1.819 174.175 176.000 -0.010 0.000 1.068 27 Q CA -1.026 54.772 55.803 -0.010 0.000 0.785 27 Q CB 1.081 29.806 28.738 -0.021 0.000 1.481 27 Q HN 0.101 nan 8.270 nan 0.000 0.430 28 D N 1.603 122.000 120.400 -0.005 0.000 2.401 28 D HA 0.074 4.716 4.640 0.002 0.000 0.254 28 D C 0.233 176.511 176.300 -0.037 0.000 1.192 28 D CA 0.238 54.240 54.000 0.003 0.000 0.885 28 D CB 0.605 41.407 40.800 0.003 0.000 1.147 28 D HN 0.579 nan 8.370 nan 0.000 0.478 29 I N 0.959 121.497 120.570 -0.054 0.000 4.025 29 I HA 0.401 4.572 4.170 0.002 0.000 0.336 29 I C 1.184 177.216 176.117 -0.141 0.000 1.390 29 I CA -0.265 60.938 61.300 -0.161 0.000 1.099 29 I CB 0.093 37.903 38.000 -0.316 0.000 1.049 29 I HN 0.472 nan 8.210 nan 0.000 0.394 30 G N 3.009 111.801 108.800 -0.013 0.000 2.611 30 G HA2 -0.431 3.531 3.960 0.002 0.000 0.301 30 G HA3 -0.431 3.531 3.960 0.002 0.000 0.301 30 G C 0.752 175.694 174.900 0.070 0.000 1.233 30 G CA 1.071 46.181 45.100 0.017 0.000 0.993 30 G HN 0.849 nan 8.290 nan 0.000 0.553 31 S N -0.136 115.564 115.700 -0.000 0.000 2.577 31 S HA 0.296 4.768 4.470 0.002 0.000 0.219 31 S C 0.817 175.338 174.600 -0.131 0.000 0.962 31 S CA 0.888 59.111 58.200 0.038 0.000 0.921 31 S CB 0.231 63.460 63.200 0.049 0.000 0.789 31 S HN 0.635 nan 8.310 nan 0.000 0.497 32 K N 1.604 121.754 120.400 -0.417 0.000 2.307 32 K HA 0.389 4.710 4.320 0.002 0.000 0.240 32 K C -1.135 174.826 176.600 -1.064 0.000 1.214 32 K CA -0.190 55.435 56.287 -1.103 0.000 1.149 32 K CB -0.032 31.676 32.500 -1.320 0.000 1.668 32 K HN 0.269 nan 8.250 nan 0.000 0.314 33 L N 1.527 122.481 121.223 -0.448 0.000 2.431 33 L HA 0.420 4.762 4.340 0.002 0.000 0.266 33 L C -1.485 175.489 176.870 0.173 0.000 0.978 33 L CA -0.803 53.864 54.840 -0.289 0.000 0.822 33 L CB 1.218 42.992 42.059 -0.476 0.000 1.310 33 L HN 0.147 nan 8.230 nan 0.000 0.409 34 Y N 2.011 122.267 120.300 -0.074 0.000 2.496 34 Y HA 0.503 5.054 4.550 0.003 0.000 0.331 34 Y C -0.977 174.808 175.900 -0.192 0.000 1.140 34 Y CA -1.652 56.437 58.100 -0.020 0.000 1.166 34 Y CB 1.579 40.037 38.460 -0.003 0.000 1.249 34 Y HN 0.555 nan 8.280 nan 0.000 0.479 35 W N 2.903 124.374 121.300 0.286 0.000 2.587 35 W HA 0.731 5.391 4.660 0.001 0.000 0.324 35 W C -1.236 175.423 176.519 0.232 0.000 1.040 35 W CA -0.391 57.106 57.345 0.254 0.000 1.222 35 W CB 1.376 30.962 29.460 0.211 0.000 1.381 35 W HN 0.140 nan 8.180 nan 0.000 0.483 36 L N 2.430 123.988 121.223 0.558 0.000 2.342 36 L HA 0.528 4.869 4.340 0.002 0.000 0.271 36 L C -0.163 176.979 176.870 0.454 0.000 1.008 36 L CA -1.074 54.039 54.840 0.455 0.000 0.818 36 L CB 1.999 44.347 42.059 0.481 0.000 1.296 36 L HN 0.371 nan 8.230 nan 0.000 0.427 37 Q N 2.266 122.223 119.800 0.261 0.000 2.342 37 Q HA 0.431 4.772 4.340 0.002 0.000 0.267 37 Q C -1.439 174.556 176.000 -0.008 0.000 1.038 37 Q CA -0.633 55.147 55.803 -0.039 0.000 0.832 37 Q CB 2.293 30.933 28.738 -0.164 0.000 1.323 37 Q HN 0.568 nan 8.270 nan 0.000 0.448 38 Q N 2.593 122.289 119.800 -0.173 0.000 2.321 38 Q HA 0.254 4.595 4.340 0.002 0.000 0.270 38 Q C -1.043 174.809 176.000 -0.248 0.000 1.032 38 Q CA -0.680 54.933 55.803 -0.316 0.000 0.784 38 Q CB 1.498 29.931 28.738 -0.508 0.000 1.264 38 Q HN 0.592 nan 8.270 nan 0.000 0.448 39 E N 3.354 123.428 120.200 -0.211 0.000 2.371 39 E HA 0.114 4.465 4.350 0.002 0.000 0.257 39 E C -1.825 174.704 176.600 -0.118 0.000 1.134 39 E CA -1.818 54.503 56.400 -0.131 0.000 0.919 39 E CB 0.516 30.163 29.700 -0.089 0.000 1.025 39 E HN 0.517 nan 8.360 nan 0.000 0.438 40 P HA -0.164 nan 4.420 nan 0.000 0.218 40 P C 0.574 177.841 177.300 -0.054 0.000 1.148 40 P CA 1.384 64.457 63.100 -0.045 0.000 0.822 40 P CB 0.111 31.800 31.700 -0.017 0.000 0.784 41 D N -1.914 118.451 120.400 -0.058 0.000 2.349 41 D HA 0.068 4.709 4.640 0.002 0.000 0.224 41 D C 1.395 177.648 176.300 -0.077 0.000 1.029 41 D CA 0.708 54.676 54.000 -0.053 0.000 0.879 41 D CB -0.868 39.909 40.800 -0.038 0.000 0.906 41 D HN 0.256 nan 8.370 nan 0.000 0.528 42 G N -0.726 107.994 108.800 -0.134 0.000 2.179 42 G HA2 -0.243 3.719 3.960 0.002 0.000 0.220 42 G HA3 -0.243 3.719 3.960 0.002 0.000 0.220 42 G C 0.355 175.087 174.900 -0.279 0.000 0.990 42 G CA 0.091 45.068 45.100 -0.204 0.000 0.646 42 G HN 0.421 nan 8.290 nan 0.000 0.517 43 T N 2.117 116.558 114.554 -0.188 0.000 2.817 43 T HA 0.459 4.810 4.350 0.002 0.000 0.295 43 T C 0.129 174.711 174.700 -0.197 0.000 0.958 43 T CA 0.347 62.374 62.100 -0.123 0.000 1.157 43 T CB 0.418 69.252 68.868 -0.058 0.000 0.898 43 T HN 0.200 nan 8.240 nan 0.000 0.536 44 F N 2.614 122.556 119.950 -0.014 0.000 2.375 44 F HA 0.496 5.025 4.527 0.002 0.000 0.333 44 F C 0.789 176.583 175.800 -0.010 0.000 1.104 44 F CA -0.593 57.404 58.000 -0.005 0.000 1.149 44 F CB 1.133 40.135 39.000 0.003 0.000 1.190 44 F HN 0.318 nan 8.300 nan 0.000 0.533 45 K N 3.125 123.651 120.400 0.209 0.000 2.565 45 K HA 0.341 4.662 4.320 0.002 0.000 0.249 45 K C -0.877 175.783 176.600 0.101 0.000 0.958 45 K CA -0.821 55.523 56.287 0.094 0.000 0.806 45 K CB 1.382 33.891 32.500 0.015 0.000 1.194 45 K HN 0.682 nan 8.250 nan 0.000 0.434 46 R N 4.897 125.427 120.500 0.051 0.000 2.389 46 R HA 0.161 4.503 4.340 0.002 0.000 0.295 46 R C 0.410 176.717 176.300 0.013 0.000 1.075 46 R CA 0.068 56.184 56.100 0.026 0.000 1.005 46 R CB 0.495 30.733 30.300 -0.104 0.000 0.987 46 R HN 0.728 nan 8.270 nan 0.000 0.452 47 L N 4.230 125.492 121.223 0.065 0.000 2.269 47 L HA 0.255 4.597 4.340 0.002 0.000 0.200 47 L C 0.395 177.328 176.870 0.106 0.000 1.069 47 L CA 0.311 55.161 54.840 0.016 0.000 0.804 47 L CB 0.196 42.217 42.059 -0.062 0.000 0.987 47 L HN 0.509 nan 8.230 nan 0.000 0.468 48 I N -0.401 120.292 120.570 0.205 0.000 2.647 48 I HA 0.299 4.470 4.170 0.002 0.000 0.295 48 I C -1.085 175.170 176.117 0.231 0.000 1.078 48 I CA -0.703 60.740 61.300 0.237 0.000 1.048 48 I CB 1.861 40.090 38.000 0.382 0.000 1.239 48 I HN -0.010 nan 8.210 nan 0.000 0.421 49 Y N 2.075 122.398 120.300 0.038 0.000 2.536 49 Y HA 0.784 5.336 4.550 0.002 0.000 0.347 49 Y C 0.466 176.520 175.900 0.258 0.000 1.000 49 Y CA -1.791 56.335 58.100 0.043 0.000 1.051 49 Y CB 1.228 39.535 38.460 -0.255 0.000 1.259 49 Y HN 0.797 nan 8.280 nan 0.000 0.468 50 A N 1.443 124.572 122.820 0.515 0.000 2.687 50 A HA -0.167 4.154 4.320 0.002 0.000 0.299 50 A C 1.044 178.719 177.584 0.152 0.000 1.497 50 A CA 1.654 53.876 52.037 0.308 0.000 0.751 50 A CB -2.647 16.480 19.000 0.211 0.000 1.048 50 A HN 1.813 nan 8.150 nan 0.000 0.464 51 T N -2.601 112.082 114.554 0.215 0.000 12.209 51 T HA -0.381 3.971 4.350 0.002 0.000 0.417 51 T C 1.534 176.371 174.700 0.228 0.000 1.458 51 T CA 3.117 65.371 62.100 0.256 0.000 2.409 51 T CB -1.765 67.259 68.868 0.260 0.000 2.842 51 T HN 2.443 nan 8.240 nan 0.000 0.841 52 S N -0.736 115.018 115.700 0.090 0.000 2.817 52 S HA 0.518 4.989 4.470 0.002 0.000 0.262 52 S C 0.162 174.724 174.600 -0.063 0.000 1.051 52 S CA -0.018 58.208 58.200 0.042 0.000 1.185 52 S CB 0.930 64.148 63.200 0.030 0.000 1.152 52 S HN 0.408 nan 8.310 nan 0.000 0.653 53 S N 2.533 118.091 115.700 -0.237 0.000 2.513 53 S HA 0.561 5.033 4.470 0.002 0.000 0.276 53 S C -0.552 173.874 174.600 -0.290 0.000 1.254 53 S CA -0.488 57.450 58.200 -0.437 0.000 1.053 53 S CB 1.008 63.549 63.200 -1.098 0.000 0.958 53 S HN 0.500 nan 8.310 nan 0.000 0.491 54 L N 4.145 125.324 121.223 -0.073 0.000 2.305 54 L HA 0.342 4.683 4.340 0.002 0.000 0.281 54 L C 0.040 177.008 176.870 0.164 0.000 1.085 54 L CA -0.053 54.823 54.840 0.060 0.000 0.813 54 L CB 0.536 42.636 42.059 0.068 0.000 1.157 54 L HN 0.507 nan 8.230 nan 0.000 0.436 55 D N 2.644 123.162 120.400 0.197 0.000 2.382 55 D HA 0.043 4.685 4.640 0.002 0.000 0.240 55 D C -0.114 176.244 176.300 0.097 0.000 1.146 55 D CA 0.115 54.222 54.000 0.178 0.000 0.897 55 D CB 0.979 41.825 40.800 0.077 0.000 1.197 55 D HN 0.600 nan 8.370 nan 0.000 0.432 56 S N -0.181 115.561 115.700 0.070 0.000 2.568 56 S HA 0.326 4.797 4.470 0.002 0.000 0.282 56 S C 1.305 175.921 174.600 0.026 0.000 1.338 56 S CA 0.364 58.590 58.200 0.044 0.000 1.045 56 S CB 1.063 64.279 63.200 0.027 0.000 0.873 56 S HN 0.696 nan 8.310 nan 0.000 0.516 57 G N 1.080 109.897 108.800 0.030 0.000 2.153 57 G HA2 -0.222 3.739 3.960 0.002 0.000 0.252 57 G HA3 -0.222 3.739 3.960 0.002 0.000 0.252 57 G C -0.047 174.868 174.900 0.025 0.000 0.994 57 G CA 0.136 45.251 45.100 0.024 0.000 0.698 57 G HN 0.702 nan 8.290 nan 0.000 0.521 58 V N 1.294 121.229 119.914 0.035 0.000 2.435 58 V HA 0.487 4.608 4.120 0.002 0.000 0.290 58 V C -1.500 174.663 176.094 0.115 0.000 1.030 58 V CA -1.795 60.525 62.300 0.033 0.000 0.881 58 V CB 1.718 33.532 31.823 -0.013 0.000 0.983 58 V HN 0.102 nan 8.190 nan 0.000 0.445 59 P HA 0.067 nan 4.420 nan 0.000 0.265 59 P C 0.506 177.952 177.300 0.244 0.000 1.187 59 P CA -0.130 63.106 63.100 0.227 0.000 0.766 59 P CB 0.500 32.376 31.700 0.293 0.000 0.820 60 K N 2.789 123.266 120.400 0.128 0.000 2.442 60 K HA -0.117 4.204 4.320 0.002 0.000 0.198 60 K C 1.633 178.260 176.600 0.046 0.000 1.042 60 K CA 0.963 57.302 56.287 0.088 0.000 0.958 60 K CB -0.291 32.238 32.500 0.047 0.000 0.766 60 K HN 0.556 nan 8.250 nan 0.000 0.474 61 R N -0.391 120.104 120.500 -0.008 0.000 2.285 61 R HA 0.018 4.360 4.340 0.002 0.000 0.213 61 R C 0.152 176.282 176.300 -0.284 0.000 1.068 61 R CA 0.387 56.385 56.100 -0.170 0.000 1.004 61 R CB -0.382 29.750 30.300 -0.280 0.000 0.873 61 R HN -0.098 nan 8.270 nan 0.000 0.467 62 F N 1.916 121.838 119.950 -0.045 0.000 2.394 62 F HA 0.298 4.826 4.527 0.001 0.000 0.340 62 F C 0.549 176.312 175.800 -0.062 0.000 1.105 62 F CA -0.256 57.703 58.000 -0.069 0.000 1.124 62 F CB 1.645 40.627 39.000 -0.031 0.000 1.145 62 F HN 0.079 nan 8.300 nan 0.000 0.505 63 S N 1.178 116.918 115.700 0.067 0.000 2.579 63 S HA 0.917 5.388 4.470 0.002 0.000 0.272 63 S C -0.756 173.837 174.600 -0.010 0.000 1.141 63 S CA -0.864 57.353 58.200 0.029 0.000 0.843 63 S CB 1.739 64.934 63.200 -0.009 0.000 1.122 63 S HN 0.933 nan 8.310 nan 0.000 0.468 64 G N 0.286 109.107 108.800 0.035 0.000 2.542 64 G HA2 0.737 4.698 3.960 0.002 0.000 0.311 64 G HA3 0.737 4.698 3.960 0.002 0.000 0.311 64 G C -0.729 174.227 174.900 0.092 0.000 1.298 64 G CA -0.441 44.709 45.100 0.083 0.000 0.973 64 G HN 1.570 nan 8.290 nan 0.000 0.487 65 S N 0.385 116.153 115.700 0.114 0.000 2.656 65 S HA 0.832 5.304 4.470 0.002 0.000 0.273 65 S C -0.866 173.766 174.600 0.054 0.000 1.168 65 S CA -1.030 57.207 58.200 0.062 0.000 0.817 65 S CB 2.475 65.678 63.200 0.005 0.000 1.146 65 S HN 0.991 nan 8.310 nan 0.000 0.475 66 R N -0.017 120.449 120.500 -0.057 0.000 2.725 66 R HA 0.697 5.038 4.340 0.002 0.000 0.277 66 R C -1.787 174.393 176.300 -0.201 0.000 0.987 66 R CA -0.335 55.614 56.100 -0.252 0.000 0.901 66 R CB 2.007 32.086 30.300 -0.369 0.000 1.207 66 R HN 1.107 nan 8.270 nan 0.000 0.463 67 S N 2.281 117.836 115.700 -0.242 0.000 2.737 67 S HA 0.579 5.050 4.470 0.002 0.000 0.269 67 S C 0.331 174.826 174.600 -0.176 0.000 1.150 67 S CA 0.141 58.247 58.200 -0.156 0.000 1.077 67 S CB 1.291 64.436 63.200 -0.093 0.000 1.075 67 S HN 1.300 nan 8.310 nan 0.000 0.476 68 G N 3.605 112.311 108.800 -0.157 0.000 2.556 68 G HA2 -0.331 3.631 3.960 0.002 0.000 0.283 68 G HA3 -0.331 3.631 3.960 0.002 0.000 0.283 68 G C 0.922 175.734 174.900 -0.147 0.000 1.177 68 G CA 0.800 45.829 45.100 -0.119 0.000 0.978 68 G HN 2.207 nan 8.290 nan 0.000 0.554 69 S N 0.489 116.162 115.700 -0.045 0.000 2.605 69 S HA 0.328 4.799 4.470 0.002 0.000 0.217 69 S C 0.068 174.746 174.600 0.131 0.000 0.958 69 S CA 0.976 59.227 58.200 0.085 0.000 0.919 69 S CB 0.208 63.464 63.200 0.093 0.000 0.780 69 S HN 0.530 nan 8.310 nan 0.000 0.507 70 D N 1.636 122.003 120.400 -0.056 0.000 2.280 70 D HA 0.360 5.002 4.640 0.002 0.000 0.236 70 D C -1.249 174.943 176.300 -0.179 0.000 1.082 70 D CA -0.157 53.849 54.000 0.009 0.000 0.834 70 D CB 0.984 41.790 40.800 0.010 0.000 1.100 70 D HN 0.292 nan 8.370 nan 0.000 0.486 71 Y N 0.429 120.809 120.300 0.133 0.000 2.377 71 Y HA 0.383 4.931 4.550 -0.003 0.000 0.339 71 Y C 0.428 176.551 175.900 0.371 0.000 1.011 71 Y CA -0.538 57.695 58.100 0.221 0.000 1.093 71 Y CB 1.858 40.426 38.460 0.180 0.000 1.201 71 Y HN 0.089 nan 8.280 nan 0.000 0.455 72 S N 3.156 119.094 115.700 0.396 0.000 2.536 72 S HA 0.578 5.049 4.470 0.002 0.000 0.287 72 S C -1.678 172.855 174.600 -0.112 0.000 1.101 72 S CA -0.716 57.590 58.200 0.177 0.000 0.950 72 S CB 1.930 65.143 63.200 0.022 0.000 1.056 72 S HN 0.511 nan 8.310 nan 0.000 0.481 73 L N 2.657 123.476 121.223 -0.673 0.000 2.287 73 L HA 0.661 5.002 4.340 0.002 0.000 0.287 73 L C -0.597 175.978 176.870 -0.491 0.000 1.022 73 L CA 0.390 54.706 54.840 -0.873 0.000 0.814 73 L CB 1.234 42.325 42.059 -1.613 0.000 1.217 73 L HN 0.661 nan 8.230 nan 0.000 0.420 74 T N 6.302 120.670 114.554 -0.310 0.000 2.823 74 T HA 0.613 4.964 4.350 0.002 0.000 0.279 74 T C -0.264 174.264 174.700 -0.288 0.000 0.998 74 T CA -0.174 61.772 62.100 -0.257 0.000 0.994 74 T CB 1.071 69.835 68.868 -0.173 0.000 0.960 74 T HN 0.420 nan 8.240 nan 0.000 0.448 75 I N 2.714 123.070 120.570 -0.357 0.000 2.382 75 I HA 0.197 4.368 4.170 0.002 0.000 0.285 75 I C 1.488 177.401 176.117 -0.339 0.000 1.007 75 I CA -0.608 60.392 61.300 -0.499 0.000 1.142 75 I CB 1.845 39.469 38.000 -0.626 0.000 1.289 75 I HN 0.764 nan 8.210 nan 0.000 0.453 76 S N 2.921 118.447 115.700 -0.289 0.000 2.402 76 S HA -0.055 4.417 4.470 0.002 0.000 0.229 76 S C 0.852 175.358 174.600 -0.157 0.000 1.021 76 S CA 0.418 58.508 58.200 -0.184 0.000 0.974 76 S CB 0.071 63.186 63.200 -0.142 0.000 0.800 76 S HN 0.608 nan 8.310 nan 0.000 0.484 77 S N 0.059 115.649 115.700 -0.183 0.000 2.545 77 S HA 0.454 4.926 4.470 0.002 0.000 0.259 77 S C -0.851 173.663 174.600 -0.143 0.000 1.092 77 S CA -0.820 57.305 58.200 -0.126 0.000 1.054 77 S CB 0.212 63.361 63.200 -0.084 0.000 1.146 77 S HN 0.405 nan 8.310 nan 0.000 0.447 78 L N 4.341 125.490 121.223 -0.124 0.000 2.456 78 L HA 0.402 4.743 4.340 0.002 0.000 0.272 78 L C 0.753 177.629 176.870 0.011 0.000 1.189 78 L CA 0.265 55.027 54.840 -0.130 0.000 0.846 78 L CB 0.480 42.448 42.059 -0.152 0.000 1.111 78 L HN 0.637 nan 8.230 nan 0.000 0.475 79 E N 0.538 120.757 120.200 0.032 0.000 2.299 79 E HA 0.198 4.550 4.350 0.002 0.000 0.260 79 E C 0.593 177.355 176.600 0.270 0.000 0.944 79 E CA -0.194 56.282 56.400 0.126 0.000 0.815 79 E CB 1.710 31.455 29.700 0.075 0.000 1.252 79 E HN 0.665 nan 8.360 nan 0.000 0.418 80 S N 0.797 116.642 115.700 0.240 0.000 2.383 80 S HA -0.205 4.267 4.470 0.002 0.000 0.229 80 S C 1.433 176.230 174.600 0.329 0.000 1.030 80 S CA 1.500 59.865 58.200 0.276 0.000 1.002 80 S CB -0.281 62.981 63.200 0.103 0.000 0.829 80 S HN 0.629 nan 8.310 nan 0.000 0.467 81 E N 1.467 121.798 120.200 0.219 0.000 2.418 81 E HA -0.107 4.244 4.350 0.002 0.000 0.197 81 E C 0.388 177.117 176.600 0.215 0.000 1.026 81 E CA 0.843 57.354 56.400 0.185 0.000 0.862 81 E CB -0.508 29.272 29.700 0.134 0.000 0.799 81 E HN 0.511 nan 8.360 nan 0.000 0.518 82 D N 0.444 120.980 120.400 0.225 0.000 2.355 82 D HA -0.004 4.638 4.640 0.002 0.000 0.218 82 D C -0.176 176.169 176.300 0.074 0.000 1.004 82 D CA 0.270 54.369 54.000 0.165 0.000 0.880 82 D CB -0.322 40.460 40.800 -0.029 0.000 0.911 82 D HN 0.177 nan 8.370 nan 0.000 0.528 83 F N 1.312 121.355 119.950 0.156 0.000 2.669 83 F HA 0.127 4.656 4.527 0.003 0.000 0.353 83 F C 0.946 176.808 175.800 0.105 0.000 1.192 83 F CA -0.552 57.530 58.000 0.136 0.000 1.317 83 F CB -0.273 38.777 39.000 0.084 0.000 1.652 83 F HN -0.256 nan 8.300 nan 0.000 0.608 84 V N -3.845 116.175 119.914 0.176 0.000 3.426 84 V HA 0.600 4.721 4.120 0.002 0.000 0.305 84 V C -0.398 175.647 176.094 -0.083 0.000 1.350 84 V CA -1.016 61.289 62.300 0.008 0.000 1.013 84 V CB 1.607 33.369 31.823 -0.101 0.000 1.191 84 V HN -0.066 nan 8.190 nan 0.000 0.479 85 D N -0.386 119.862 120.400 -0.253 0.000 2.217 85 D HA 0.590 5.231 4.640 0.002 0.000 0.248 85 D C -1.743 174.233 176.300 -0.540 0.000 1.008 85 D CA 0.275 54.128 54.000 -0.245 0.000 0.914 85 D CB 1.980 42.720 40.800 -0.100 0.000 1.182 85 D HN 0.588 nan 8.370 nan 0.000 0.451 86 Y N 0.251 120.438 120.300 -0.189 0.000 2.492 86 Y HA 0.398 4.949 4.550 0.002 0.000 0.346 86 Y C -0.848 174.926 175.900 -0.210 0.000 0.997 86 Y CA -0.876 57.218 58.100 -0.010 0.000 1.025 86 Y CB 1.659 40.177 38.460 0.096 0.000 1.263 86 Y HN 0.250 nan 8.280 nan 0.000 0.454 87 Y N 0.832 121.452 120.300 0.533 0.000 2.492 87 Y HA 0.568 5.119 4.550 0.001 0.000 0.346 87 Y C -0.098 176.007 175.900 0.341 0.000 0.997 87 Y CA -1.437 56.917 58.100 0.423 0.000 1.025 87 Y CB 1.584 40.267 38.460 0.370 0.000 1.263 87 Y HN 0.828 nan 8.280 nan 0.000 0.454 88 c N 3.057 121.742 118.600 0.142 0.000 2.335 88 c HA 0.884 5.455 4.570 0.002 0.000 0.363 88 c C -0.810 173.203 174.090 -0.129 0.000 1.198 88 c CA -0.880 55.199 56.329 -0.416 0.000 2.279 88 c CB 1.367 43.253 42.510 -1.041 0.000 2.334 88 c HN 0.874 nan 8.230 nan 0.000 0.559 89 L N 2.661 123.700 121.223 -0.306 0.000 2.505 89 L HA 0.521 4.862 4.340 0.002 0.000 0.266 89 L C -1.076 175.518 176.870 -0.461 0.000 0.954 89 L CA -0.032 54.531 54.840 -0.462 0.000 0.852 89 L CB 1.910 43.652 42.059 -0.529 0.000 1.282 89 L HN 1.170 nan 8.230 nan 0.000 0.403 90 Q N 4.060 123.583 119.800 -0.462 0.000 2.245 90 Q HA 0.477 4.818 4.340 0.002 0.000 0.256 90 Q C -0.930 174.809 176.000 -0.435 0.000 0.942 90 Q CA -0.281 55.249 55.803 -0.454 0.000 0.896 90 Q CB 1.352 29.858 28.738 -0.387 0.000 1.272 90 Q HN 0.576 nan 8.270 nan 0.000 0.442 91 Y N -0.189 119.748 120.300 -0.606 0.000 2.719 91 Y HA 0.725 5.279 4.550 0.007 0.000 0.251 91 Y C 0.976 176.714 175.900 -0.270 0.000 1.159 91 Y CA -0.404 57.246 58.100 -0.750 0.000 1.166 91 Y CB -0.132 37.639 38.460 -1.148 0.000 1.219 91 Y HN 0.675 nan 8.280 nan 0.000 0.551 92 A N 1.019 123.653 122.820 -0.310 0.000 1.930 92 A HA 0.163 4.484 4.320 0.002 0.000 0.217 92 A C 1.219 178.794 177.584 -0.015 0.000 1.175 92 A CA 1.303 53.228 52.037 -0.187 0.000 0.627 92 A CB -0.576 18.296 19.000 -0.215 0.000 0.815 92 A HN 0.558 nan 8.150 nan 0.000 0.443 93 S N -1.917 113.811 115.700 0.046 0.000 2.556 93 S HA 0.541 5.012 4.470 0.002 0.000 0.271 93 S C -0.508 174.124 174.600 0.053 0.000 1.135 93 S CA 0.131 58.359 58.200 0.047 0.000 0.858 93 S CB 1.243 64.437 63.200 -0.010 0.000 1.114 93 S HN 0.514 nan 8.310 nan 0.000 0.468 94 S N 2.361 118.025 115.700 -0.060 0.000 2.537 94 S HA 0.635 5.106 4.470 0.002 0.000 0.275 94 S C -2.300 172.238 174.600 -0.102 0.000 1.272 94 S CA -1.090 57.001 58.200 -0.182 0.000 1.050 94 S CB -0.088 62.967 63.200 -0.241 0.000 0.961 94 S HN 0.716 nan 8.310 nan 0.000 0.496 95 P HA 0.239 nan 4.420 nan 0.000 0.279 95 P C -1.015 176.255 177.300 -0.050 0.000 1.239 95 P CA -0.488 62.529 63.100 -0.139 0.000 0.789 95 P CB 0.210 31.868 31.700 -0.070 0.000 0.933 96 Y N 0.889 121.125 120.300 -0.107 0.000 2.702 96 Y HA 0.256 4.807 4.550 0.000 0.000 0.336 96 Y C 1.547 177.320 175.900 -0.212 0.000 1.235 96 Y CA 0.035 58.019 58.100 -0.193 0.000 1.492 96 Y CB -0.333 37.980 38.460 -0.244 0.000 1.308 96 Y HN 0.363 nan 8.280 nan 0.000 0.589 97 T N 0.397 114.876 114.554 -0.125 0.000 2.909 97 T HA 0.750 5.101 4.350 0.002 0.000 0.299 97 T C -1.034 173.522 174.700 -0.241 0.000 1.073 97 T CA -0.932 61.114 62.100 -0.090 0.000 0.999 97 T CB 1.177 70.036 68.868 -0.014 0.000 1.098 97 T HN 0.180 nan 8.240 nan 0.000 0.477 98 F N 0.766 120.710 119.950 -0.010 0.000 2.470 98 F HA 0.690 5.219 4.527 0.003 0.000 0.329 98 F C 1.348 177.171 175.800 0.039 0.000 1.072 98 F CA -0.539 57.462 58.000 0.002 0.000 0.989 98 F CB 1.400 40.408 39.000 0.013 0.000 1.193 98 F HN 1.008 nan 8.300 nan 0.000 0.481 99 G N 0.212 109.162 108.800 0.249 0.000 2.636 99 G HA2 0.348 4.309 3.960 0.002 0.000 0.246 99 G HA3 0.348 4.309 3.960 0.002 0.000 0.246 99 G C 0.944 176.037 174.900 0.323 0.000 1.216 99 G CA -0.230 45.001 45.100 0.217 0.000 0.854 99 G HN 0.968 nan 8.290 nan 0.000 0.572 100 G N -1.030 107.909 108.800 0.233 0.000 2.848 100 G HA2 0.502 4.464 3.960 0.002 0.000 0.208 100 G HA3 0.502 4.464 3.960 0.002 0.000 0.208 100 G C 0.951 176.003 174.900 0.252 0.000 1.152 100 G CA 0.868 46.110 45.100 0.237 0.000 0.789 100 G HN 1.928 nan 8.290 nan 0.000 0.531 101 G N -1.687 107.212 108.800 0.166 0.000 2.663 101 G HA2 0.168 4.130 3.960 0.002 0.000 0.686 101 G HA3 0.168 4.130 3.960 0.002 0.000 0.686 101 G C -0.632 174.217 174.900 -0.086 0.000 1.246 101 G CA -0.411 44.549 45.100 -0.232 0.000 0.795 101 G HN 0.618 nan 8.290 nan 0.000 0.627 102 T N 1.225 115.709 114.554 -0.117 0.000 2.879 102 T HA 0.576 4.928 4.350 0.002 0.000 0.290 102 T C -0.234 174.495 174.700 0.048 0.000 0.993 102 T CA -0.587 61.526 62.100 0.022 0.000 0.975 102 T CB 1.773 70.694 68.868 0.089 0.000 0.981 102 T HN 0.723 nan 8.240 nan 0.000 0.439 103 K N 3.835 124.273 120.400 0.063 0.000 2.240 103 K HA 0.472 4.793 4.320 0.002 0.000 0.271 103 K C -0.754 175.938 176.600 0.154 0.000 1.018 103 K CA -0.809 55.543 56.287 0.108 0.000 0.874 103 K CB 0.148 32.705 32.500 0.096 0.000 1.098 103 K HN 0.518 nan 8.250 nan 0.000 0.458 104 L N 3.650 124.995 121.223 0.204 0.000 2.331 104 L HA 0.526 4.867 4.340 0.002 0.000 0.278 104 L C 0.214 177.304 176.870 0.368 0.000 1.106 104 L CA -0.643 54.314 54.840 0.195 0.000 0.824 104 L CB 1.169 43.233 42.059 0.008 0.000 1.142 104 L HN 0.762 nan 8.230 nan 0.000 0.443 105 A N 4.634 127.705 122.820 0.417 0.000 2.430 105 A HA 0.757 5.078 4.320 0.002 0.000 0.300 105 A C -0.610 177.220 177.584 0.409 0.000 1.124 105 A CA -0.698 51.589 52.037 0.417 0.000 0.766 105 A CB 1.184 20.397 19.000 0.355 0.000 1.328 105 A HN 0.628 nan 8.150 nan 0.000 0.424 106 I N 1.269 121.905 120.570 0.110 0.000 2.416 106 I HA 0.196 4.367 4.170 0.002 0.000 0.288 106 I C 0.445 176.589 176.117 0.045 0.000 1.051 106 I CA -0.379 60.856 61.300 -0.109 0.000 1.375 106 I CB 1.176 38.966 38.000 -0.349 0.000 1.407 106 I HN 0.659 nan 8.210 nan 0.000 0.516 107 K N 7.713 128.149 120.400 0.060 0.000 2.326 107 K HA 0.403 4.725 4.320 0.002 0.000 0.275 107 K C -0.380 176.116 176.600 -0.173 0.000 1.018 107 K CA -0.008 56.308 56.287 0.048 0.000 0.962 107 K CB 0.699 33.257 32.500 0.097 0.000 0.953 107 K HN 0.732 nan 8.250 nan 0.000 0.475 108 R N 1.694 121.937 120.500 -0.428 0.000 2.781 108 R HA 0.710 5.051 4.340 0.002 0.000 0.268 108 R C -1.288 174.754 176.300 -0.429 0.000 1.047 108 R CA -1.042 54.780 56.100 -0.464 0.000 0.925 108 R CB 0.417 30.381 30.300 -0.559 0.000 1.246 108 R HN 0.492 nan 8.270 nan 0.000 0.456 109 A N 0.997 123.674 122.820 -0.238 0.000 2.407 109 A HA 0.253 4.574 4.320 0.002 0.000 0.248 109 A C -0.569 177.034 177.584 0.032 0.000 1.082 109 A CA -0.270 51.728 52.037 -0.065 0.000 0.785 109 A CB -0.106 18.877 19.000 -0.028 0.000 1.020 109 A HN 0.636 nan 8.150 nan 0.000 0.489 110 D N 0.269 120.792 120.400 0.204 0.000 2.419 110 D HA 0.437 5.078 4.640 0.002 0.000 0.236 110 D C 0.146 176.604 176.300 0.264 0.000 1.165 110 D CA 1.544 55.755 54.000 0.353 0.000 0.882 110 D CB 0.818 41.785 40.800 0.277 0.000 1.201 110 D HN 0.802 nan 8.370 nan 0.000 0.443 111 A N 0.454 123.479 122.820 0.342 0.000 2.517 111 A HA 0.653 4.975 4.320 0.002 0.000 0.297 111 A C -0.641 177.077 177.584 0.222 0.000 1.050 111 A CA -0.625 51.553 52.037 0.235 0.000 0.694 111 A CB 1.390 20.506 19.000 0.193 0.000 1.277 111 A HN 0.549 nan 8.150 nan 0.000 0.400 112 A N 3.521 126.426 122.820 0.143 0.000 2.371 112 A HA 0.728 5.049 4.320 0.002 0.000 0.257 112 A C -2.154 175.452 177.584 0.037 0.000 1.089 112 A CA -1.186 50.886 52.037 0.058 0.000 0.794 112 A CB -0.333 18.709 19.000 0.070 0.000 1.029 112 A HN 0.605 nan 8.150 nan 0.000 0.488 113 P HA 0.216 nan 4.420 nan 0.000 0.274 113 P C -0.515 176.819 177.300 0.057 0.000 1.231 113 P CA -0.037 63.105 63.100 0.070 0.000 0.790 113 P CB 0.657 32.315 31.700 -0.070 0.000 0.951 114 T N 1.441 116.053 114.554 0.097 0.000 2.728 114 T HA 0.301 4.652 4.350 0.002 0.000 0.296 114 T C 0.085 174.838 174.700 0.088 0.000 0.940 114 T CA -0.275 61.872 62.100 0.077 0.000 1.013 114 T CB 0.236 69.155 68.868 0.085 0.000 0.912 114 T HN 0.087 nan 8.240 nan 0.000 0.484 115 V N 3.718 123.656 119.914 0.041 0.000 2.398 115 V HA 0.570 4.691 4.120 0.002 0.000 0.286 115 V C 0.041 176.126 176.094 -0.015 0.000 1.026 115 V CA -0.618 61.692 62.300 0.017 0.000 0.868 115 V CB 1.693 33.489 31.823 -0.045 0.000 0.982 115 V HN 0.924 nan 8.190 nan 0.000 0.443 116 S N 5.092 120.778 115.700 -0.023 0.000 2.557 116 S HA 0.686 5.158 4.470 0.002 0.000 0.291 116 S C -0.667 173.669 174.600 -0.440 0.000 1.116 116 S CA -0.404 57.661 58.200 -0.224 0.000 0.992 116 S CB 1.911 65.040 63.200 -0.119 0.000 1.028 116 S HN 0.675 nan 8.310 nan 0.000 0.484 117 I N 2.703 122.927 120.570 -0.577 0.000 2.603 117 I HA 0.678 4.849 4.170 0.002 0.000 0.300 117 I C -1.892 173.786 176.117 -0.732 0.000 1.017 117 I CA -1.088 59.965 61.300 -0.411 0.000 1.098 117 I CB 1.068 39.055 38.000 -0.022 0.000 1.279 117 I HN 0.560 nan 8.210 nan 0.000 0.437 118 F N 7.045 126.962 119.950 -0.056 0.000 2.539 118 F HA 0.514 5.042 4.527 0.002 0.000 0.318 118 F C -2.268 173.341 175.800 -0.318 0.000 1.135 118 F CA -2.118 55.751 58.000 -0.219 0.000 0.915 118 F CB 1.456 40.309 39.000 -0.245 0.000 1.176 118 F HN 0.237 nan 8.300 nan 0.000 0.440 119 P HA 0.245 nan 4.420 nan 0.000 0.274 119 P C -2.670 174.464 177.300 -0.277 0.000 1.246 119 P CA -1.599 61.121 63.100 -0.632 0.000 0.795 119 P CB 0.079 31.193 31.700 -0.977 0.000 1.006 120 P HA -0.008 nan 4.420 nan 0.000 0.265 120 P C 0.180 177.360 177.300 -0.200 0.000 1.187 120 P CA 0.449 63.361 63.100 -0.314 0.000 0.766 120 P CB 0.013 31.368 31.700 -0.576 0.000 0.820 121 S N 0.619 116.226 115.700 -0.155 0.000 2.601 121 S HA 0.131 4.602 4.470 0.002 0.000 0.271 121 S C 1.475 176.026 174.600 -0.082 0.000 1.305 121 S CA 0.080 58.218 58.200 -0.104 0.000 1.022 121 S CB 0.618 63.762 63.200 -0.093 0.000 0.940 121 S HN 0.487 nan 8.310 nan 0.000 0.525 122 S N 1.508 117.179 115.700 -0.049 0.000 2.387 122 S HA -0.237 4.235 4.470 0.002 0.000 0.230 122 S C 1.345 175.925 174.600 -0.034 0.000 1.035 122 S CA 1.451 59.635 58.200 -0.028 0.000 1.014 122 S CB -0.850 62.342 63.200 -0.012 0.000 0.836 122 S HN 0.820 nan 8.310 nan 0.000 0.466 123 E N 1.359 121.535 120.200 -0.041 0.000 2.085 123 E HA -0.172 4.180 4.350 0.002 0.000 0.194 123 E C 2.293 178.865 176.600 -0.047 0.000 0.994 123 E CA 1.483 57.859 56.400 -0.039 0.000 0.801 123 E CB -0.315 29.360 29.700 -0.042 0.000 0.743 123 E HN 0.770 nan 8.360 nan 0.000 0.453 124 Q N 0.236 119.996 119.800 -0.066 0.000 2.079 124 Q HA -0.116 4.226 4.340 0.002 0.000 0.200 124 Q C 2.097 178.055 176.000 -0.070 0.000 0.974 124 Q CA 0.907 56.664 55.803 -0.077 0.000 0.840 124 Q CB 0.001 28.672 28.738 -0.111 0.000 0.898 124 Q HN 0.299 nan 8.270 nan 0.000 0.430 125 L N 0.049 121.230 121.223 -0.070 0.000 2.131 125 L HA -0.176 4.165 4.340 0.002 0.000 0.210 125 L C 2.407 179.266 176.870 -0.018 0.000 1.092 125 L CA 1.372 56.186 54.840 -0.042 0.000 0.759 125 L CB -0.584 41.465 42.059 -0.017 0.000 0.903 125 L HN 0.251 nan 8.230 nan 0.000 0.435 126 T N -0.718 113.824 114.554 -0.019 0.000 2.759 126 T HA -0.172 4.180 4.350 0.002 0.000 0.269 126 T C 1.939 176.631 174.700 -0.013 0.000 1.042 126 T CA 1.757 63.850 62.100 -0.012 0.000 1.140 126 T CB -0.205 68.655 68.868 -0.013 0.000 0.864 126 T HN 0.553 nan 8.240 nan 0.000 0.455 127 S N -0.163 115.524 115.700 -0.021 0.000 2.593 127 S HA 0.405 4.876 4.470 0.002 0.000 0.217 127 S C 1.724 176.313 174.600 -0.017 0.000 0.966 127 S CA 0.531 58.719 58.200 -0.019 0.000 0.914 127 S CB 0.149 63.334 63.200 -0.024 0.000 0.776 127 S HN 0.702 nan 8.310 nan 0.000 0.523 128 G N -0.167 108.623 108.800 -0.017 0.000 2.179 128 G HA2 -0.028 3.933 3.960 0.002 0.000 0.220 128 G HA3 -0.028 3.933 3.960 0.002 0.000 0.220 128 G C 0.297 175.187 174.900 -0.018 0.000 0.990 128 G CA -0.309 44.786 45.100 -0.009 0.000 0.646 128 G HN 1.075 nan 8.290 nan 0.000 0.517 129 G N -0.764 108.012 108.800 -0.041 0.000 2.509 129 G HA2 0.903 4.865 3.960 0.002 0.000 0.328 129 G HA3 0.903 4.865 3.960 0.002 0.000 0.328 129 G C -0.386 174.442 174.900 -0.119 0.000 1.194 129 G CA -0.079 44.983 45.100 -0.064 0.000 0.967 129 G HN 1.650 nan 8.290 nan 0.000 0.488 130 A N 0.148 122.868 122.820 -0.167 0.000 2.442 130 A HA 0.705 5.027 4.320 0.002 0.000 0.284 130 A C -0.470 176.932 177.584 -0.304 0.000 1.058 130 A CA -0.452 51.386 52.037 -0.332 0.000 0.738 130 A CB 1.410 20.098 19.000 -0.520 0.000 1.242 130 A HN 0.744 nan 8.150 nan 0.000 0.421 131 S N 1.046 116.571 115.700 -0.292 0.000 2.478 131 S HA 0.592 5.064 4.470 0.002 0.000 0.312 131 S C -0.298 174.154 174.600 -0.247 0.000 1.094 131 S CA -0.497 57.560 58.200 -0.238 0.000 1.081 131 S CB 1.460 64.564 63.200 -0.160 0.000 1.007 131 S HN 0.699 nan 8.310 nan 0.000 0.475 132 V N 3.870 123.634 119.914 -0.250 0.000 2.398 132 V HA 0.507 4.629 4.120 0.002 0.000 0.286 132 V C -0.225 175.879 176.094 0.016 0.000 1.026 132 V CA -0.669 61.566 62.300 -0.107 0.000 0.868 132 V CB 1.307 33.063 31.823 -0.113 0.000 0.982 132 V HN 0.643 nan 8.190 nan 0.000 0.443 133 V N 3.820 123.841 119.914 0.178 0.000 2.513 133 V HA 0.471 4.592 4.120 0.002 0.000 0.299 133 V C -0.266 175.988 176.094 0.266 0.000 1.035 133 V CA -0.462 61.951 62.300 0.188 0.000 0.889 133 V CB 1.856 33.663 31.823 -0.026 0.000 0.988 133 V HN 1.014 nan 8.190 nan 0.000 0.440 134 c N 6.372 125.130 118.600 0.263 0.000 2.364 134 c HA 0.731 5.302 4.570 0.002 0.000 0.324 134 c C -0.874 173.310 174.090 0.157 0.000 1.234 134 c CA -0.639 55.743 56.329 0.088 0.000 1.417 134 c CB -0.127 42.333 42.510 -0.084 0.000 2.101 134 c HN 0.657 nan 8.230 nan 0.000 0.466 135 F N 5.885 125.935 119.950 0.168 0.000 2.420 135 F HA 0.656 5.184 4.527 0.002 0.000 0.342 135 F C -0.022 175.829 175.800 0.084 0.000 1.113 135 F CA -1.153 56.935 58.000 0.146 0.000 1.059 135 F CB 1.272 40.397 39.000 0.208 0.000 1.128 135 F HN 0.257 nan 8.300 nan 0.000 0.475 136 L N 4.767 126.166 121.223 0.294 0.000 2.337 136 L HA 0.396 4.737 4.340 0.002 0.000 0.269 136 L C -0.513 176.579 176.870 0.370 0.000 1.018 136 L CA -0.405 54.565 54.840 0.217 0.000 0.876 136 L CB 0.423 42.525 42.059 0.072 0.000 1.236 136 L HN 0.399 nan 8.230 nan 0.000 0.436 137 N N 2.149 121.019 118.700 0.285 0.000 2.405 137 N HA 0.356 5.097 4.740 0.002 0.000 0.299 137 N C -0.272 175.358 175.510 0.200 0.000 1.075 137 N CA -0.705 52.465 53.050 0.201 0.000 0.884 137 N CB 1.124 39.673 38.487 0.105 0.000 1.194 137 N HN 0.392 nan 8.380 nan 0.000 0.491 138 N N -0.016 118.720 118.700 0.058 0.000 2.681 138 N HA -0.213 4.528 4.740 0.002 0.000 0.259 138 N C -1.298 174.266 175.510 0.090 0.000 1.066 138 N CA 0.577 53.627 53.050 -0.000 0.000 0.717 138 N CB -1.486 37.011 38.487 0.017 0.000 0.885 138 N HN 0.473 nan 8.380 nan 0.000 0.547 139 F N -1.756 118.244 119.950 0.083 0.000 2.575 139 F HA 0.863 5.391 4.527 0.002 0.000 0.330 139 F C -0.329 175.636 175.800 0.275 0.000 1.056 139 F CA -1.442 56.585 58.000 0.045 0.000 0.964 139 F CB 1.285 40.150 39.000 -0.225 0.000 1.258 139 F HN 0.018 nan 8.300 nan 0.000 0.484 140 Y N 1.782 122.316 120.300 0.389 0.000 2.474 140 Y HA 0.479 5.030 4.550 0.002 0.000 0.326 140 Y C -3.003 173.205 175.900 0.513 0.000 1.160 140 Y CA -2.281 56.071 58.100 0.419 0.000 1.056 140 Y CB 2.281 40.890 38.460 0.248 0.000 1.330 140 Y HN 0.512 nan 8.280 nan 0.000 0.447 141 P HA 0.127 nan 4.420 nan 0.000 0.277 141 P C -0.268 176.995 177.300 -0.063 0.000 1.276 141 P CA -0.096 62.617 63.100 -0.645 0.000 0.788 141 P CB 0.985 32.401 31.700 -0.474 0.000 1.114 142 K N -0.843 119.314 120.400 -0.405 0.000 2.288 142 K HA -0.059 4.262 4.320 0.002 0.000 0.201 142 K C 0.290 176.917 176.600 0.046 0.000 1.048 142 K CA 0.815 56.838 56.287 -0.440 0.000 0.956 142 K CB -0.456 31.308 32.500 -1.227 0.000 0.746 142 K HN 0.201 nan 8.250 nan 0.000 0.461 143 D N 0.908 121.300 120.400 -0.014 0.000 2.350 143 D HA 0.356 4.997 4.640 0.002 0.000 0.249 143 D C -0.980 175.386 176.300 0.110 0.000 1.119 143 D CA -0.200 53.809 54.000 0.015 0.000 0.886 143 D CB 0.744 41.505 40.800 -0.065 0.000 1.195 143 D HN 0.290 nan 8.370 nan 0.000 0.437 144 I N 2.421 123.041 120.570 0.083 0.000 2.908 144 I HA 0.311 4.482 4.170 0.002 0.000 0.300 144 I C -1.705 174.432 176.117 0.034 0.000 1.385 144 I CA -0.834 60.478 61.300 0.020 0.000 1.004 144 I CB 1.848 39.681 38.000 -0.278 0.000 1.309 144 I HN 0.244 nan 8.210 nan 0.000 0.449 145 N N 4.286 122.986 118.700 -0.001 0.000 2.362 145 N HA 0.619 5.360 4.740 0.002 0.000 0.298 145 N C -1.500 173.997 175.510 -0.021 0.000 1.048 145 N CA -0.340 52.719 53.050 0.015 0.000 0.858 145 N CB 2.663 41.152 38.487 0.003 0.000 1.218 145 N HN 0.313 nan 8.380 nan 0.000 0.488 146 V N 1.378 121.291 119.914 -0.002 0.000 2.709 146 V HA 0.544 4.665 4.120 0.002 0.000 0.308 146 V C -1.020 175.039 176.094 -0.058 0.000 1.062 146 V CA -0.676 61.579 62.300 -0.075 0.000 0.901 146 V CB 1.904 33.673 31.823 -0.090 0.000 1.003 146 V HN 0.619 nan 8.190 nan 0.000 0.425 147 K N 5.223 125.535 120.400 -0.146 0.000 2.427 147 K HA 0.489 4.811 4.320 0.002 0.000 0.252 147 K C -1.928 174.558 176.600 -0.191 0.000 0.931 147 K CA -0.627 55.618 56.287 -0.071 0.000 0.793 147 K CB 1.704 34.180 32.500 -0.041 0.000 1.211 147 K HN 0.677 nan 8.250 nan 0.000 0.426 148 W N 3.037 124.342 121.300 0.008 0.000 2.496 148 W HA 0.439 5.100 4.660 0.002 0.000 0.327 148 W C -0.250 176.258 176.519 -0.019 0.000 1.086 148 W CA -0.451 56.899 57.345 0.008 0.000 1.222 148 W CB 1.539 31.017 29.460 0.030 0.000 1.304 148 W HN 0.304 nan 8.180 nan 0.000 0.547 149 K N 3.189 123.714 120.400 0.210 0.000 2.426 149 K HA 0.634 4.955 4.320 0.002 0.000 0.251 149 K C -1.123 175.472 176.600 -0.008 0.000 0.941 149 K CA -0.923 55.403 56.287 0.065 0.000 0.808 149 K CB 2.408 34.899 32.500 -0.016 0.000 1.265 149 K HN 0.320 nan 8.250 nan 0.000 0.432 150 I N 2.451 122.928 120.570 -0.156 0.000 2.382 150 I HA 0.117 4.289 4.170 0.002 0.000 0.286 150 I C -0.637 175.268 176.117 -0.353 0.000 1.002 150 I CA -0.459 60.583 61.300 -0.429 0.000 1.135 150 I CB 1.525 39.182 38.000 -0.573 0.000 1.288 150 I HN 0.674 nan 8.210 nan 0.000 0.448 151 D N 5.467 125.660 120.400 -0.345 0.000 2.708 151 D HA -0.200 4.441 4.640 0.002 0.000 0.236 151 D C 1.167 177.386 176.300 -0.134 0.000 1.146 151 D CA 1.674 55.551 54.000 -0.204 0.000 0.662 151 D CB -0.858 39.855 40.800 -0.145 0.000 1.059 151 D HN 1.149 nan 8.370 nan 0.000 0.428 152 G N -1.543 107.182 108.800 -0.126 0.000 2.205 152 G HA2 -0.313 3.649 3.960 0.002 0.000 0.261 152 G HA3 -0.313 3.649 3.960 0.002 0.000 0.261 152 G C 0.404 175.265 174.900 -0.064 0.000 0.980 152 G CA 0.498 45.550 45.100 -0.081 0.000 0.632 152 G HN 0.568 nan 8.290 nan 0.000 0.533 153 S N 0.508 116.162 115.700 -0.076 0.000 2.462 153 S HA 0.490 4.961 4.470 0.002 0.000 0.294 153 S C 0.128 174.707 174.600 -0.035 0.000 1.144 153 S CA -0.488 57.680 58.200 -0.053 0.000 1.088 153 S CB 1.907 65.071 63.200 -0.059 0.000 1.009 153 S HN 0.480 nan 8.310 nan 0.000 0.484 154 E N 1.640 121.836 120.200 -0.007 0.000 2.452 154 E HA 0.063 4.414 4.350 0.002 0.000 0.261 154 E C -0.087 176.533 176.600 0.034 0.000 0.987 154 E CA -0.056 56.360 56.400 0.026 0.000 0.926 154 E CB 0.459 30.176 29.700 0.029 0.000 0.934 154 E HN 0.310 nan 8.360 nan 0.000 0.452 155 R N 3.111 123.660 120.500 0.081 0.000 2.439 155 R HA 0.146 4.487 4.340 0.002 0.000 0.310 155 R C -0.060 176.301 176.300 0.102 0.000 0.955 155 R CA -0.037 56.103 56.100 0.067 0.000 0.853 155 R CB 0.960 31.293 30.300 0.056 0.000 1.171 155 R HN 0.630 nan 8.270 nan 0.000 0.449 156 Q N 1.704 121.544 119.800 0.066 0.000 2.442 156 Q HA 0.250 4.591 4.340 0.002 0.000 0.228 156 Q C -0.232 175.794 176.000 0.044 0.000 0.902 156 Q CA -0.037 55.811 55.803 0.075 0.000 0.933 156 Q CB 0.400 29.178 28.738 0.066 0.000 1.071 156 Q HN 0.512 nan 8.270 nan 0.000 0.562 157 N N 0.603 119.315 118.700 0.021 0.000 2.513 157 N HA 0.141 4.882 4.740 0.002 0.000 0.268 157 N C 0.662 176.157 175.510 -0.025 0.000 1.180 157 N CA 1.294 54.348 53.050 0.007 0.000 0.948 157 N CB 1.131 39.623 38.487 0.009 0.000 1.083 157 N HN 0.458 nan 8.380 nan 0.000 0.455 158 G N -0.034 108.749 108.800 -0.029 0.000 2.157 158 G HA2 -0.236 3.726 3.960 0.002 0.000 0.239 158 G HA3 -0.236 3.726 3.960 0.002 0.000 0.239 158 G C -0.277 174.558 174.900 -0.107 0.000 0.982 158 G CA -0.026 45.035 45.100 -0.064 0.000 0.650 158 G HN 0.467 nan 8.290 nan 0.000 0.527 159 V N 1.614 121.485 119.914 -0.072 0.000 2.407 159 V HA 0.710 4.831 4.120 0.002 0.000 0.278 159 V C 0.539 176.638 176.094 0.008 0.000 1.037 159 V CA -0.456 61.803 62.300 -0.068 0.000 0.900 159 V CB 1.667 33.515 31.823 0.041 0.000 0.983 159 V HN 0.297 nan 8.190 nan 0.000 0.459 160 L N 4.849 126.073 121.223 0.002 0.000 2.386 160 L HA 0.622 4.963 4.340 0.002 0.000 0.271 160 L C -0.638 176.220 176.870 -0.019 0.000 0.993 160 L CA -0.610 54.238 54.840 0.014 0.000 0.819 160 L CB 2.361 44.421 42.059 0.002 0.000 1.294 160 L HN 0.570 nan 8.230 nan 0.000 0.414 161 N N 1.008 119.648 118.700 -0.101 0.000 2.384 161 N HA 0.531 5.273 4.740 0.002 0.000 0.301 161 N C -1.095 174.068 175.510 -0.578 0.000 1.133 161 N CA -0.427 52.375 53.050 -0.414 0.000 0.853 161 N CB 2.261 40.373 38.487 -0.625 0.000 1.241 161 N HN 0.412 nan 8.380 nan 0.000 0.502 162 S N 0.753 116.039 115.700 -0.690 0.000 2.619 162 S HA 0.554 5.026 4.470 0.002 0.000 0.280 162 S C -1.740 172.610 174.600 -0.417 0.000 1.150 162 S CA -0.749 57.227 58.200 -0.372 0.000 0.978 162 S CB 0.500 63.645 63.200 -0.092 0.000 1.041 162 S HN 0.391 nan 8.310 nan 0.000 0.485 163 W N 3.704 125.077 121.300 0.122 0.000 2.529 163 W HA 0.320 4.982 4.660 0.004 0.000 0.321 163 W C 0.622 177.206 176.519 0.109 0.000 1.047 163 W CA -0.779 56.648 57.345 0.137 0.000 1.216 163 W CB 1.568 31.112 29.460 0.140 0.000 1.357 163 W HN 0.763 nan 8.180 nan 0.000 0.489 164 T N -0.717 114.008 114.554 0.285 0.000 2.898 164 T HA 0.093 4.444 4.350 0.002 0.000 0.301 164 T C 0.206 175.039 174.700 0.222 0.000 1.049 164 T CA -0.518 61.687 62.100 0.175 0.000 1.095 164 T CB 1.307 70.213 68.868 0.063 0.000 0.976 164 T HN 0.189 nan 8.240 nan 0.000 0.539 165 D N 0.839 121.321 120.400 0.137 0.000 2.371 165 D HA 0.095 4.737 4.640 0.002 0.000 0.242 165 D C 0.471 176.768 176.300 -0.005 0.000 1.218 165 D CA -0.230 53.846 54.000 0.127 0.000 0.945 165 D CB 0.379 41.222 40.800 0.073 0.000 1.137 165 D HN 0.732 nan 8.370 nan 0.000 0.464 166 Q N 0.703 120.442 119.800 -0.101 0.000 2.286 166 Q HA -0.055 4.286 4.340 0.002 0.000 0.290 166 Q C -0.651 175.169 176.000 -0.300 0.000 1.049 166 Q CA 0.053 55.548 55.803 -0.513 0.000 0.923 166 Q CB 0.425 28.928 28.738 -0.391 0.000 1.183 166 Q HN 0.277 nan 8.270 nan 0.000 0.383 167 D N 1.247 121.442 120.400 -0.341 0.000 2.458 167 D HA -0.048 4.593 4.640 0.002 0.000 0.243 167 D C 0.859 177.058 176.300 -0.169 0.000 1.146 167 D CA 0.586 54.463 54.000 -0.206 0.000 0.877 167 D CB 0.853 41.535 40.800 -0.196 0.000 1.176 167 D HN 0.603 nan 8.370 nan 0.000 0.461 168 S N 3.141 118.769 115.700 -0.119 0.000 2.453 168 S HA -0.102 4.370 4.470 0.002 0.000 0.231 168 S C 1.409 175.945 174.600 -0.105 0.000 1.005 168 S CA 0.594 58.733 58.200 -0.103 0.000 0.949 168 S CB 0.058 63.214 63.200 -0.073 0.000 0.774 168 S HN 0.469 nan 8.310 nan 0.000 0.510 169 K N 1.104 121.443 120.400 -0.103 0.000 2.121 169 K HA 0.037 4.358 4.320 0.002 0.000 0.203 169 K C 1.206 177.742 176.600 -0.107 0.000 1.041 169 K CA 1.248 57.479 56.287 -0.094 0.000 0.969 169 K CB -0.060 32.395 32.500 -0.076 0.000 0.799 169 K HN 0.542 nan 8.250 nan 0.000 0.456 170 D N -1.076 119.253 120.400 -0.118 0.000 2.398 170 D HA 0.067 4.708 4.640 0.002 0.000 0.210 170 D C 0.016 176.220 176.300 -0.160 0.000 1.094 170 D CA 0.048 53.975 54.000 -0.122 0.000 0.839 170 D CB 0.634 41.378 40.800 -0.095 0.000 0.963 170 D HN -0.095 nan 8.370 nan 0.000 0.506 171 S N -1.040 114.545 115.700 -0.192 0.000 3.261 171 S HA -0.204 4.268 4.470 0.002 0.000 0.287 171 S C 0.704 175.158 174.600 -0.245 0.000 1.281 171 S CA 1.170 59.230 58.200 -0.234 0.000 1.053 171 S CB -2.545 60.516 63.200 -0.231 0.000 1.251 171 S HN 0.861 nan 8.310 nan 0.000 0.659 172 T N -1.085 113.334 114.554 -0.225 0.000 2.824 172 T HA 0.682 5.033 4.350 0.002 0.000 0.277 172 T C -0.208 174.206 174.700 -0.478 0.000 0.975 172 T CA -0.397 61.600 62.100 -0.171 0.000 0.966 172 T CB 0.736 69.546 68.868 -0.096 0.000 1.054 172 T HN 0.198 nan 8.240 nan 0.000 0.533 173 Y N -0.944 119.151 120.300 -0.342 0.000 2.562 173 Y HA 0.648 5.200 4.550 0.003 0.000 0.343 173 Y C 0.384 175.802 175.900 -0.802 0.000 1.025 173 Y CA -0.876 56.922 58.100 -0.504 0.000 1.082 173 Y CB 2.681 40.810 38.460 -0.552 0.000 1.264 173 Y HN 0.800 nan 8.280 nan 0.000 0.478 174 S N 2.098 117.661 115.700 -0.228 0.000 2.595 174 S HA 0.822 5.293 4.470 0.002 0.000 0.281 174 S C -1.299 173.432 174.600 0.219 0.000 1.117 174 S CA -0.861 57.328 58.200 -0.019 0.000 0.873 174 S CB 1.919 65.107 63.200 -0.019 0.000 1.108 174 S HN 0.582 nan 8.310 nan 0.000 0.477 175 M N 0.244 120.039 119.600 0.324 0.000 2.413 175 M HA 0.726 5.207 4.480 0.002 0.000 0.287 175 M C -0.907 175.443 176.300 0.084 0.000 1.186 175 M CA -0.609 54.752 55.300 0.103 0.000 0.927 175 M CB 1.665 34.254 32.600 -0.019 0.000 1.715 175 M HN 0.444 nan 8.290 nan 0.000 0.478 176 S N 1.144 116.842 115.700 -0.003 0.000 2.509 176 S HA 0.874 5.345 4.470 0.002 0.000 0.297 176 S C -0.585 174.034 174.600 0.033 0.000 1.118 176 S CA -0.551 57.750 58.200 0.168 0.000 1.074 176 S CB 1.644 64.992 63.200 0.246 0.000 1.038 176 S HN 0.981 nan 8.310 nan 0.000 0.498 177 S N 1.325 117.124 115.700 0.165 0.000 2.532 177 S HA 0.702 5.174 4.470 0.002 0.000 0.299 177 S C -1.062 173.764 174.600 0.378 0.000 1.105 177 S CA -0.468 57.879 58.200 0.244 0.000 1.018 177 S CB 1.141 64.549 63.200 0.346 0.000 1.021 177 S HN 0.841 nan 8.310 nan 0.000 0.483 178 T N 4.710 119.381 114.554 0.195 0.000 2.841 178 T HA 0.457 4.808 4.350 0.002 0.000 0.285 178 T C -1.131 173.439 174.700 -0.216 0.000 0.991 178 T CA -0.437 61.683 62.100 0.033 0.000 0.966 178 T CB 1.186 70.055 68.868 0.001 0.000 0.962 178 T HN 0.509 nan 8.240 nan 0.000 0.438 179 L N 3.768 124.650 121.223 -0.568 0.000 2.265 179 L HA 0.629 4.970 4.340 0.002 0.000 0.289 179 L C -0.384 176.251 176.870 -0.392 0.000 1.033 179 L CA 0.208 54.632 54.840 -0.694 0.000 0.814 179 L CB 0.993 42.270 42.059 -1.303 0.000 1.203 179 L HN 0.576 nan 8.230 nan 0.000 0.423 180 T N 6.644 121.052 114.554 -0.243 0.000 2.779 180 T HA 0.662 5.013 4.350 0.002 0.000 0.280 180 T C -0.261 174.371 174.700 -0.114 0.000 0.987 180 T CA -0.303 61.697 62.100 -0.167 0.000 0.966 180 T CB 0.799 69.596 68.868 -0.118 0.000 0.933 180 T HN 0.474 nan 8.240 nan 0.000 0.442 181 L N 1.941 123.109 121.223 -0.093 0.000 2.283 181 L HA 0.653 4.994 4.340 0.002 0.000 0.259 181 L C 0.945 177.812 176.870 -0.006 0.000 1.027 181 L CA -1.388 53.444 54.840 -0.013 0.000 0.828 181 L CB 1.865 43.967 42.059 0.073 0.000 1.380 181 L HN 0.626 nan 8.230 nan 0.000 0.425 182 T N -3.039 111.536 114.554 0.035 0.000 2.860 182 T HA 0.101 4.452 4.350 0.002 0.000 0.299 182 T C 0.852 175.598 174.700 0.076 0.000 1.045 182 T CA -0.434 61.687 62.100 0.036 0.000 1.071 182 T CB 1.324 70.217 68.868 0.041 0.000 0.985 182 T HN 0.745 nan 8.240 nan 0.000 0.537 183 K N 0.774 121.209 120.400 0.058 0.000 2.032 183 K HA -0.210 4.111 4.320 0.002 0.000 0.209 183 K C 1.493 178.180 176.600 0.144 0.000 1.048 183 K CA 2.010 58.362 56.287 0.109 0.000 0.927 183 K CB -0.381 32.157 32.500 0.064 0.000 0.712 183 K HN 0.666 nan 8.250 nan 0.000 0.441 184 D N 0.593 121.046 120.400 0.089 0.000 2.106 184 D HA -0.207 4.434 4.640 0.002 0.000 0.191 184 D C 1.816 178.165 176.300 0.081 0.000 0.997 184 D CA 1.438 55.478 54.000 0.068 0.000 0.834 184 D CB -0.115 40.711 40.800 0.042 0.000 0.956 184 D HN 0.418 nan 8.370 nan 0.000 0.448 185 E N -1.080 119.189 120.200 0.116 0.000 2.047 185 E HA -0.213 4.138 4.350 0.002 0.000 0.191 185 E C 2.114 178.872 176.600 0.263 0.000 0.987 185 E CA 0.541 57.036 56.400 0.159 0.000 0.799 185 E CB -0.202 29.607 29.700 0.181 0.000 0.752 185 E HN 0.316 nan 8.360 nan 0.000 0.449 186 Y N 1.786 122.186 120.300 0.167 0.000 2.114 186 Y HA -0.234 4.318 4.550 0.002 0.000 0.282 186 Y C 1.645 177.692 175.900 0.245 0.000 1.165 186 Y CA 2.190 60.428 58.100 0.229 0.000 1.148 186 Y CB -0.069 38.426 38.460 0.058 0.000 0.972 186 Y HN 0.080 nan 8.280 nan 0.000 0.504 187 E N -0.378 119.865 120.200 0.072 0.000 2.511 187 E HA -0.076 4.275 4.350 0.002 0.000 0.196 187 E C 1.900 178.439 176.600 -0.102 0.000 1.066 187 E CA 0.090 56.460 56.400 -0.051 0.000 0.871 187 E CB 0.001 29.731 29.700 0.050 0.000 0.863 187 E HN 0.550 nan 8.360 nan 0.000 0.520 188 R N -0.126 120.275 120.500 -0.165 0.000 2.240 188 R HA 0.061 4.402 4.340 0.002 0.000 0.203 188 R C 0.274 176.274 176.300 -0.499 0.000 1.011 188 R CA 0.540 56.429 56.100 -0.352 0.000 1.007 188 R CB 0.119 30.120 30.300 -0.497 0.000 0.911 188 R HN 0.237 nan 8.270 nan 0.000 0.468 189 H N -1.133 117.885 119.070 -0.086 0.000 2.651 189 H HA 0.286 4.844 4.556 0.002 0.000 0.353 189 H C 0.504 175.725 175.328 -0.179 0.000 1.178 189 H CA -0.892 55.058 56.048 -0.164 0.000 1.224 189 H CB 1.253 30.846 29.762 -0.280 0.000 1.702 189 H HN -0.176 nan 8.280 nan 0.000 0.550 190 N N -0.112 118.540 118.700 -0.080 0.000 2.420 190 N HA -0.008 4.734 4.740 0.002 0.000 0.185 190 N C -0.071 175.359 175.510 -0.132 0.000 1.033 190 N CA 0.664 53.665 53.050 -0.082 0.000 0.879 190 N CB 0.256 38.704 38.487 -0.065 0.000 1.071 190 N HN 0.550 nan 8.380 nan 0.000 0.437 191 S N -0.521 115.001 115.700 -0.297 0.000 2.536 191 S HA 0.660 5.132 4.470 0.002 0.000 0.298 191 S C -1.329 172.879 174.600 -0.654 0.000 1.083 191 S CA -0.701 57.293 58.200 -0.344 0.000 0.995 191 S CB 1.698 64.771 63.200 -0.212 0.000 1.058 191 S HN 0.127 nan 8.310 nan 0.000 0.488 192 Y N 0.065 120.073 120.300 -0.488 0.000 2.425 192 Y HA 0.645 5.196 4.550 0.002 0.000 0.344 192 Y C 0.182 175.932 175.900 -0.250 0.000 0.969 192 Y CA -0.554 57.336 58.100 -0.351 0.000 1.052 192 Y CB 2.882 41.057 38.460 -0.475 0.000 1.215 192 Y HN 0.775 nan 8.280 nan 0.000 0.451 193 T N 2.091 116.693 114.554 0.081 0.000 2.916 193 T HA 0.326 4.678 4.350 0.002 0.000 0.298 193 T C -1.513 173.105 174.700 -0.136 0.000 1.031 193 T CA -0.561 61.522 62.100 -0.028 0.000 0.993 193 T CB 1.200 70.027 68.868 -0.069 0.000 1.045 193 T HN 0.748 nan 8.240 nan 0.000 0.454 194 c N 3.763 122.158 118.600 -0.343 0.000 2.322 194 c HA 0.707 5.279 4.570 0.002 0.000 0.324 194 c C -0.204 173.658 174.090 -0.380 0.000 1.284 194 c CA -0.405 55.512 56.329 -0.688 0.000 1.606 194 c CB -0.346 41.676 42.510 -0.814 0.000 2.251 194 c HN 0.996 nan 8.230 nan 0.000 0.502 195 E N 4.177 124.173 120.200 -0.339 0.000 2.199 195 E HA 0.659 5.010 4.350 0.002 0.000 0.265 195 E C -1.008 175.480 176.600 -0.186 0.000 0.882 195 E CA -0.301 55.979 56.400 -0.200 0.000 0.759 195 E CB 1.798 31.415 29.700 -0.138 0.000 1.148 195 E HN 0.904 nan 8.360 nan 0.000 0.412 196 A N 3.400 126.131 122.820 -0.148 0.000 2.330 196 A HA 0.606 4.927 4.320 0.002 0.000 0.327 196 A C -0.561 176.973 177.584 -0.082 0.000 1.155 196 A CA -0.510 51.449 52.037 -0.130 0.000 0.803 196 A CB 1.957 20.866 19.000 -0.151 0.000 1.208 196 A HN 0.476 nan 8.150 nan 0.000 0.477 197 T N 1.266 115.784 114.554 -0.060 0.000 2.916 197 T HA 0.560 4.911 4.350 0.002 0.000 0.298 197 T C -1.237 173.478 174.700 0.026 0.000 1.031 197 T CA -0.376 61.714 62.100 -0.017 0.000 0.993 197 T CB 0.640 69.496 68.868 -0.021 0.000 1.045 197 T HN 0.803 nan 8.240 nan 0.000 0.454 198 H N 2.775 121.795 119.070 -0.084 0.000 2.946 198 H HA 0.395 4.953 4.556 0.003 0.000 0.365 198 H C 0.794 176.101 175.328 -0.035 0.000 1.197 198 H CA -0.683 55.315 56.048 -0.083 0.000 1.131 198 H CB 2.238 31.936 29.762 -0.107 0.000 1.849 198 H HN 0.672 nan 8.280 nan 0.000 0.555 199 K N 0.310 120.370 120.400 -0.566 0.000 2.127 199 K HA -0.149 4.173 4.320 0.002 0.000 0.208 199 K C 1.348 177.884 176.600 -0.107 0.000 1.047 199 K CA 2.345 58.438 56.287 -0.322 0.000 0.927 199 K CB -0.206 32.053 32.500 -0.402 0.000 0.716 199 K HN 0.659 nan 8.250 nan 0.000 0.450 200 T N -1.517 113.066 114.554 0.048 0.000 3.118 200 T HA 0.065 4.417 4.350 0.002 0.000 0.260 200 T C 0.592 175.360 174.700 0.113 0.000 1.139 200 T CA -0.077 62.118 62.100 0.159 0.000 1.085 200 T CB 0.052 69.104 68.868 0.307 0.000 0.934 200 T HN -0.023 nan 8.240 nan 0.000 0.518 201 S N 1.713 117.467 115.700 0.090 0.000 2.523 201 S HA 0.289 4.761 4.470 0.002 0.000 0.275 201 S C 1.093 175.709 174.600 0.028 0.000 1.281 201 S CA -0.685 57.548 58.200 0.055 0.000 1.050 201 S CB 1.412 64.637 63.200 0.042 0.000 0.937 201 S HN 0.326 nan 8.310 nan 0.000 0.492 202 T N 2.069 116.637 114.554 0.022 0.000 2.937 202 T HA 0.087 4.438 4.350 0.002 0.000 0.260 202 T C 0.847 175.550 174.700 0.005 0.000 1.051 202 T CA 0.740 62.848 62.100 0.012 0.000 1.141 202 T CB 0.132 69.008 68.868 0.013 0.000 0.879 202 T HN 0.526 nan 8.240 nan 0.000 0.459 203 S N 0.082 115.784 115.700 0.003 0.000 2.564 203 S HA 0.547 5.019 4.470 0.002 0.000 0.274 203 S C -2.860 171.735 174.600 -0.009 0.000 1.124 203 S CA -1.612 56.585 58.200 -0.005 0.000 0.869 203 S CB 1.317 64.513 63.200 -0.007 0.000 1.105 203 S HN -0.126 nan 8.310 nan 0.000 0.472 204 P HA 0.210 nan 4.420 nan 0.000 0.266 204 P C -0.954 176.325 177.300 -0.035 0.000 1.193 204 P CA 0.121 63.204 63.100 -0.029 0.000 0.770 204 P CB 0.105 31.783 31.700 -0.038 0.000 0.836 205 I N 2.188 122.730 120.570 -0.046 0.000 2.337 205 I HA 0.153 4.324 4.170 0.002 0.000 0.291 205 I C -0.165 175.907 176.117 -0.074 0.000 1.046 205 I CA -0.467 60.802 61.300 -0.051 0.000 1.324 205 I CB 0.738 38.707 38.000 -0.051 0.000 1.409 205 I HN -0.033 nan 8.210 nan 0.000 0.494 206 V N 7.316 127.190 119.914 -0.066 0.000 2.384 206 V HA 0.432 4.553 4.120 0.002 0.000 0.287 206 V C -0.031 176.019 176.094 -0.073 0.000 1.020 206 V CA -0.780 61.472 62.300 -0.080 0.000 0.850 206 V CB 1.490 33.275 31.823 -0.063 0.000 0.987 206 V HN 0.544 nan 8.190 nan 0.000 0.436 207 K N 3.100 123.444 120.400 -0.094 0.000 2.345 207 K HA 0.783 5.104 4.320 0.002 0.000 0.255 207 K C -0.869 175.705 176.600 -0.044 0.000 0.934 207 K CA -0.369 55.876 56.287 -0.070 0.000 0.801 207 K CB 2.313 34.756 32.500 -0.095 0.000 1.137 207 K HN 0.703 nan 8.250 nan 0.000 0.424 208 S N 1.680 117.385 115.700 0.009 0.000 2.618 208 S HA 0.777 5.248 4.470 0.002 0.000 0.277 208 S C -1.032 173.660 174.600 0.154 0.000 1.138 208 S CA -0.931 57.284 58.200 0.024 0.000 0.844 208 S CB 1.207 64.384 63.200 -0.039 0.000 1.127 208 S HN 0.539 nan 8.310 nan 0.000 0.474 209 F N -0.562 119.440 119.950 0.088 0.000 2.662 209 F HA 0.714 5.243 4.527 0.002 0.000 0.312 209 F C -1.109 174.771 175.800 0.133 0.000 1.113 209 F CA -0.974 57.081 58.000 0.092 0.000 0.951 209 F CB 1.116 40.171 39.000 0.091 0.000 1.344 209 F HN 0.486 nan 8.300 nan 0.000 0.462 210 N N 1.566 120.432 118.700 0.275 0.000 2.419 210 N HA 0.256 4.998 4.740 0.002 0.000 0.277 210 N C 0.488 176.230 175.510 0.386 0.000 1.006 210 N CA -0.692 52.471 53.050 0.189 0.000 0.923 210 N CB 1.724 40.276 38.487 0.108 0.000 1.140 210 N HN 0.937 nan 8.380 nan 0.000 0.488 211 R N 2.486 123.196 120.500 0.351 0.000 2.339 211 R HA 0.076 4.417 4.340 0.002 0.000 0.199 211 R C -0.035 176.404 176.300 0.231 0.000 1.018 211 R CA 1.022 57.376 56.100 0.424 0.000 1.036 211 R CB -0.340 30.108 30.300 0.247 0.000 0.899 211 R HN 0.501 nan 8.270 nan 0.000 0.473 212 N N -0.069 118.728 118.700 0.163 0.000 2.220 212 N HA 0.010 4.751 4.740 0.002 0.000 0.195 212 N C -0.057 175.510 175.510 0.096 0.000 1.123 212 N CA -0.307 52.805 53.050 0.105 0.000 0.874 212 N CB 0.333 38.859 38.487 0.065 0.000 0.995 212 N HN 0.126 nan 8.380 nan 0.000 0.498 213 E N 0.000 120.272 120.200 0.120 0.000 2.725 213 E HA 0.000 4.351 4.350 0.002 0.000 0.291 213 E CA 0.000 56.455 56.400 0.092 0.000 0.976 213 E CB 0.000 29.766 29.700 0.111 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440