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 1jrh_1_L DATA FIRST_RESID 1 DATA SEQUENCE SVEMTQSPSS FSVSLGDRVT ITcKASEDIY NRLAWYQQKP GNAPRLLISG DATA SEQUENCE ATSLETEVPS RFSGSGSGKD YTLSITSLQT EDVATYYcQQ YWSTXWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPX XXXXXXXXXX XXXcFLNNFY PKDINVKXXX DATA SEQUENCE XXXXXXXGVL NSWTDQDSKD STYSMSSXXX XXXXXXXXXX XXTcEATHKT DATA SEQUENCE STSPIVK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.034 0.000 1.055 1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1 S CB 0.000 63.217 63.200 0.028 0.000 0.593 2 V N 1.770 121.707 119.914 0.038 0.000 2.532 2 V HA 0.602 4.723 4.120 0.001 0.000 0.295 2 V C -0.397 175.723 176.094 0.043 0.000 1.041 2 V CA -0.529 61.800 62.300 0.049 0.000 0.926 2 V CB 1.597 33.459 31.823 0.064 0.000 0.992 2 V HN 0.849 nan 8.190 nan 0.000 0.457 3 E N 3.731 123.956 120.200 0.042 0.000 2.221 3 E HA 0.697 5.047 4.350 0.001 0.000 0.268 3 E C -0.872 175.752 176.600 0.040 0.000 0.933 3 E CA -0.629 55.797 56.400 0.044 0.000 0.809 3 E CB 1.644 31.369 29.700 0.042 0.000 1.190 3 E HN 0.398 nan 8.360 nan 0.000 0.406 4 M N 1.674 121.304 119.600 0.049 0.000 2.106 4 M HA 0.322 4.803 4.480 0.001 0.000 0.288 4 M C -0.988 175.350 176.300 0.063 0.000 0.941 4 M CA -0.517 54.810 55.300 0.044 0.000 0.934 4 M CB 1.347 33.964 32.600 0.028 0.000 1.551 4 M HN 0.339 nan 8.290 nan 0.000 0.437 5 T N 3.411 117.999 114.554 0.058 0.000 2.749 5 T HA 0.438 4.789 4.350 0.001 0.000 0.287 5 T C -0.053 174.691 174.700 0.073 0.000 0.970 5 T CA -0.346 61.791 62.100 0.061 0.000 0.980 5 T CB 1.150 70.045 68.868 0.045 0.000 0.924 5 T HN 0.474 nan 8.240 nan 0.000 0.456 6 Q N 2.189 122.039 119.800 0.084 0.000 2.348 6 Q HA 0.489 4.830 4.340 0.001 0.000 0.265 6 Q C -0.846 175.189 176.000 0.059 0.000 0.998 6 Q CA -0.488 55.374 55.803 0.099 0.000 0.831 6 Q CB 1.474 30.291 28.738 0.131 0.000 1.251 6 Q HN 0.539 nan 8.270 nan 0.000 0.456 7 S N 3.723 119.441 115.700 0.031 0.000 2.473 7 S HA 0.641 5.112 4.470 0.001 0.000 0.307 7 S C -2.198 172.356 174.600 -0.078 0.000 1.094 7 S CA -0.943 57.246 58.200 -0.018 0.000 1.070 7 S CB 1.460 64.643 63.200 -0.029 0.000 1.019 7 S HN 0.503 nan 8.310 nan 0.000 0.480 8 P HA 0.542 nan 4.420 nan 0.000 0.346 8 P C 0.376 177.675 177.300 -0.002 0.000 1.263 8 P CA -0.641 62.432 63.100 -0.046 0.000 0.777 8 P CB 0.447 32.107 31.700 -0.066 0.000 1.541 9 S N -1.381 114.323 115.700 0.007 0.000 2.461 9 S HA 0.074 4.544 4.470 0.001 0.000 0.228 9 S C 1.044 175.668 174.600 0.041 0.000 1.005 9 S CA 0.757 58.969 58.200 0.020 0.000 0.942 9 S CB -0.494 62.713 63.200 0.011 0.000 0.776 9 S HN 0.715 nan 8.310 nan 0.000 0.514 10 S N -0.094 115.643 115.700 0.061 0.000 2.671 10 S HA 0.779 5.250 4.470 0.001 0.000 0.277 10 S C -1.668 173.061 174.600 0.215 0.000 1.165 10 S CA -0.763 57.513 58.200 0.127 0.000 0.822 10 S CB 1.910 65.174 63.200 0.107 0.000 1.150 10 S HN 0.041 nan 8.310 nan 0.000 0.479 11 F N 1.476 121.458 119.950 0.055 0.000 2.722 11 F HA 0.533 5.061 4.527 0.001 0.000 0.336 11 F C -0.840 175.000 175.800 0.067 0.000 1.216 11 F CA -1.045 56.984 58.000 0.049 0.000 1.065 11 F CB 1.665 40.685 39.000 0.034 0.000 1.325 11 F HN 0.719 nan 8.300 nan 0.000 0.524 12 S N 4.933 120.786 115.700 0.255 0.000 2.481 12 S HA 0.636 5.106 4.470 0.001 0.000 0.276 12 S C -0.146 174.342 174.600 -0.186 0.000 1.247 12 S CA -0.317 57.934 58.200 0.085 0.000 1.053 12 S CB 0.769 64.074 63.200 0.175 0.000 0.925 12 S HN 0.652 nan 8.310 nan 0.000 0.491 13 V N 0.642 120.453 119.914 -0.171 0.000 3.181 13 V HA 0.871 4.992 4.120 0.001 0.000 0.308 13 V C -0.415 175.599 176.094 -0.133 0.000 1.214 13 V CA -0.909 61.235 62.300 -0.260 0.000 1.053 13 V CB 1.992 33.602 31.823 -0.355 0.000 1.069 13 V HN 0.631 nan 8.190 nan 0.000 0.441 14 S N 1.265 116.885 115.700 -0.134 0.000 2.566 14 S HA 0.839 5.310 4.470 0.001 0.000 0.298 14 S C -0.664 173.877 174.600 -0.098 0.000 1.083 14 S CA -0.688 57.454 58.200 -0.097 0.000 0.978 14 S CB 1.476 64.625 63.200 -0.085 0.000 1.073 14 S HN 0.766 nan 8.310 nan 0.000 0.491 15 L N 1.772 122.947 121.223 -0.079 0.000 2.467 15 L HA 0.513 4.854 4.340 0.001 0.000 0.270 15 L C 1.645 178.467 176.870 -0.079 0.000 1.205 15 L CA 0.908 55.703 54.840 -0.076 0.000 0.828 15 L CB -0.552 41.472 42.059 -0.059 0.000 1.101 15 L HN 1.023 nan 8.230 nan 0.000 0.479 16 G N -0.339 108.409 108.800 -0.086 0.000 2.268 16 G HA2 -0.255 3.705 3.960 0.001 0.000 0.240 16 G HA3 -0.255 3.705 3.960 0.001 0.000 0.240 16 G C 0.257 175.100 174.900 -0.095 0.000 1.010 16 G CA 0.133 45.184 45.100 -0.083 0.000 0.618 16 G HN 0.622 nan 8.290 nan 0.000 0.516 17 D N 0.171 120.506 120.400 -0.108 0.000 2.363 17 D HA 0.481 5.122 4.640 0.001 0.000 0.240 17 D C 0.855 177.074 176.300 -0.134 0.000 1.236 17 D CA -0.054 53.876 54.000 -0.117 0.000 0.927 17 D CB 0.468 41.182 40.800 -0.142 0.000 1.150 17 D HN 0.447 nan 8.370 nan 0.000 0.458 18 R N 0.057 120.483 120.500 -0.124 0.000 2.460 18 R HA 0.533 4.873 4.340 0.001 0.000 0.303 18 R C -1.447 174.772 176.300 -0.136 0.000 0.968 18 R CA -0.639 55.382 56.100 -0.131 0.000 0.889 18 R CB 0.861 31.102 30.300 -0.098 0.000 1.123 18 R HN 0.155 nan 8.270 nan 0.000 0.455 19 V N 2.852 122.671 119.914 -0.159 0.000 2.588 19 V HA 0.425 4.545 4.120 0.001 0.000 0.304 19 V C -0.481 175.554 176.094 -0.099 0.000 1.042 19 V CA -0.762 61.457 62.300 -0.134 0.000 0.877 19 V CB 2.138 33.847 31.823 -0.191 0.000 0.996 19 V HN 0.821 nan 8.190 nan 0.000 0.425 20 T N 5.601 120.161 114.554 0.010 0.000 2.824 20 T HA 0.703 5.054 4.350 0.001 0.000 0.282 20 T C -0.446 174.292 174.700 0.063 0.000 0.993 20 T CA -0.224 61.872 62.100 -0.006 0.000 0.967 20 T CB 1.320 70.197 68.868 0.015 0.000 0.960 20 T HN 0.411 nan 8.240 nan 0.000 0.441 21 I N 2.121 122.679 120.570 -0.021 0.000 2.441 21 I HA 0.385 4.556 4.170 0.001 0.000 0.295 21 I C 0.270 176.466 176.117 0.131 0.000 0.994 21 I CA -0.689 60.644 61.300 0.055 0.000 1.144 21 I CB 2.064 40.086 38.000 0.037 0.000 1.314 21 I HN 0.460 nan 8.210 nan 0.000 0.445 22 T N 4.641 119.289 114.554 0.158 0.000 2.824 22 T HA 0.328 4.679 4.350 0.001 0.000 0.280 22 T C -1.008 173.851 174.700 0.266 0.000 0.995 22 T CA -0.302 61.916 62.100 0.197 0.000 1.009 22 T CB 1.137 70.053 68.868 0.080 0.000 0.955 22 T HN 0.654 nan 8.240 nan 0.000 0.452 23 c N 5.470 124.258 118.600 0.313 0.000 2.397 23 c HA 0.707 5.278 4.570 0.001 0.000 0.325 23 c C -0.827 173.371 174.090 0.179 0.000 1.201 23 c CA -0.871 55.590 56.329 0.221 0.000 1.377 23 c CB 0.261 42.853 42.510 0.136 0.000 2.038 23 c HN 0.761 nan 8.230 nan 0.000 0.457 24 K N 4.230 124.697 120.400 0.112 0.000 2.376 24 K HA 0.733 5.053 4.320 0.001 0.000 0.257 24 K C -0.535 176.108 176.600 0.071 0.000 0.939 24 K CA -0.045 56.296 56.287 0.089 0.000 0.809 24 K CB 1.876 34.405 32.500 0.050 0.000 1.121 24 K HN 0.892 nan 8.250 nan 0.000 0.425 25 A N 2.026 124.894 122.820 0.081 0.000 2.306 25 A HA 0.279 4.600 4.320 0.001 0.000 0.314 25 A C 1.089 178.693 177.584 0.033 0.000 1.164 25 A CA -0.160 51.908 52.037 0.053 0.000 0.822 25 A CB 0.697 19.735 19.000 0.063 0.000 1.130 25 A HN 0.834 nan 8.150 nan 0.000 0.496 26 S N 0.876 116.595 115.700 0.032 0.000 2.442 26 S HA -0.063 4.407 4.470 0.001 0.000 0.236 26 S C 0.463 175.077 174.600 0.023 0.000 1.007 26 S CA 1.222 59.438 58.200 0.027 0.000 0.965 26 S CB -0.553 62.666 63.200 0.033 0.000 0.773 26 S HN 0.922 nan 8.310 nan 0.000 0.504 27 E N -0.614 119.602 120.200 0.027 0.000 2.430 27 E HA 0.342 4.693 4.350 0.001 0.000 0.279 27 E C -1.890 174.696 176.600 -0.023 0.000 1.003 27 E CA -1.110 55.303 56.400 0.021 0.000 0.801 27 E CB 0.242 29.986 29.700 0.073 0.000 1.313 27 E HN -0.107 nan 8.360 nan 0.000 0.459 28 D N 1.925 122.266 120.400 -0.099 0.000 2.502 28 D HA -0.008 4.633 4.640 0.001 0.000 0.249 28 D C 0.702 176.790 176.300 -0.352 0.000 1.188 28 D CA 0.248 54.057 54.000 -0.318 0.000 0.890 28 D CB 0.432 40.882 40.800 -0.583 0.000 1.140 28 D HN 0.547 nan 8.370 nan 0.000 0.505 29 I N 1.428 121.782 120.570 -0.359 0.000 3.884 29 I HA 0.126 4.296 4.170 0.001 0.000 0.330 29 I C -0.241 175.489 176.117 -0.646 0.000 1.451 29 I CA -0.736 60.260 61.300 -0.507 0.000 1.165 29 I CB -0.411 37.453 38.000 -0.228 0.000 1.097 29 I HN 0.146 nan 8.210 nan 0.000 0.404 30 Y N 1.899 121.741 120.300 -0.763 0.000 2.950 30 Y HA -0.313 4.238 4.550 0.001 0.000 0.214 30 Y C 0.871 176.570 175.900 -0.335 0.000 1.153 30 Y CA 1.001 58.742 58.100 -0.597 0.000 0.966 30 Y CB -2.639 35.239 38.460 -0.970 0.000 1.195 30 Y HN 0.704 nan 8.280 nan 0.000 0.507 31 N N -1.936 116.725 118.700 -0.064 0.000 2.713 31 N HA -0.227 4.513 4.740 0.001 0.000 0.251 31 N C -0.425 174.950 175.510 -0.225 0.000 1.117 31 N CA 1.290 54.329 53.050 -0.017 0.000 0.770 31 N CB -0.429 38.104 38.487 0.078 0.000 1.137 31 N HN 0.347 nan 8.380 nan 0.000 0.566 32 R N 0.451 120.704 120.500 -0.412 0.000 3.657 32 R HA 0.327 4.667 4.340 0.001 0.000 0.220 32 R C -0.083 175.445 176.300 -1.287 0.000 1.548 32 R CA -0.350 55.263 56.100 -0.812 0.000 1.465 32 R CB -0.525 29.447 30.300 -0.546 0.000 1.330 32 R HN 0.278 nan 8.270 nan 0.000 0.707 33 L N 0.112 120.822 121.223 -0.854 0.000 2.362 33 L HA 0.766 5.106 4.340 0.001 0.000 0.271 33 L C -0.877 175.863 176.870 -0.216 0.000 1.002 33 L CA -0.548 53.885 54.840 -0.678 0.000 0.818 33 L CB 2.066 43.593 42.059 -0.886 0.000 1.298 33 L HN 0.435 nan 8.230 nan 0.000 0.420 34 A N 3.105 125.850 122.820 -0.124 0.000 2.384 34 A HA 0.837 5.158 4.320 0.001 0.000 0.312 34 A C -2.089 175.352 177.584 -0.239 0.000 1.113 34 A CA -0.471 51.566 52.037 0.000 0.000 0.779 34 A CB 0.927 20.026 19.000 0.165 0.000 1.307 34 A HN 0.728 nan 8.150 nan 0.000 0.436 35 W N -0.186 121.027 121.300 -0.144 0.000 2.883 35 W HA 0.655 5.316 4.660 0.001 0.000 0.335 35 W C -1.511 174.876 176.519 -0.220 0.000 1.083 35 W CA 0.021 57.368 57.345 0.003 0.000 1.233 35 W CB 1.844 31.350 29.460 0.077 0.000 1.412 35 W HN 0.608 nan 8.180 nan 0.000 0.490 36 Y N 1.559 122.148 120.300 0.483 0.000 2.462 36 Y HA 0.374 4.925 4.550 0.001 0.000 0.346 36 Y C -0.051 176.003 175.900 0.256 0.000 0.976 36 Y CA -1.324 56.971 58.100 0.324 0.000 1.044 36 Y CB 2.174 40.822 38.460 0.312 0.000 1.230 36 Y HN 0.299 nan 8.280 nan 0.000 0.455 37 Q N 3.022 122.930 119.800 0.178 0.000 2.309 37 Q HA 0.463 4.803 4.340 0.001 0.000 0.264 37 Q C -1.525 174.444 176.000 -0.050 0.000 1.008 37 Q CA -0.831 54.859 55.803 -0.188 0.000 0.853 37 Q CB 2.084 30.631 28.738 -0.317 0.000 1.314 37 Q HN 0.822 nan 8.270 nan 0.000 0.448 38 Q N 3.382 123.126 119.800 -0.094 0.000 2.295 38 Q HA 0.311 4.651 4.340 0.001 0.000 0.259 38 Q C -1.624 174.371 176.000 -0.008 0.000 0.966 38 Q CA -0.446 55.366 55.803 0.015 0.000 0.763 38 Q CB 1.557 30.376 28.738 0.135 0.000 1.283 38 Q HN 0.584 nan 8.270 nan 0.000 0.445 39 K N 3.685 124.081 120.400 -0.007 0.000 2.144 39 K HA 0.420 4.740 4.320 0.001 0.000 0.270 39 K C -2.457 174.155 176.600 0.020 0.000 1.005 39 K CA -1.734 54.557 56.287 0.007 0.000 0.932 39 K CB 0.679 33.184 32.500 0.009 0.000 1.021 39 K HN 0.375 nan 8.250 nan 0.000 0.462 40 P HA -0.133 nan 4.420 nan 0.000 0.261 40 P C 0.160 177.470 177.300 0.017 0.000 1.165 40 P CA 1.113 64.230 63.100 0.029 0.000 0.759 40 P CB 0.257 31.977 31.700 0.033 0.000 0.772 41 G N 1.728 110.535 108.800 0.013 0.000 2.295 41 G HA2 -0.245 3.715 3.960 0.001 0.000 0.287 41 G HA3 -0.245 3.715 3.960 0.001 0.000 0.287 41 G C -0.120 174.778 174.900 -0.003 0.000 1.055 41 G CA -0.287 44.815 45.100 0.003 0.000 0.922 41 G HN 0.670 nan 8.290 nan 0.000 0.503 42 N N -1.024 117.672 118.700 -0.006 0.000 2.484 42 N HA 0.609 5.350 4.740 0.001 0.000 0.269 42 N C 0.040 175.538 175.510 -0.019 0.000 1.237 42 N CA -0.069 52.976 53.050 -0.009 0.000 0.838 42 N CB 1.840 40.327 38.487 -0.000 0.000 1.593 42 N HN 0.618 nan 8.380 nan 0.000 0.485 43 A N 1.532 124.339 122.820 -0.023 0.000 2.386 43 A HA 0.487 4.808 4.320 0.001 0.000 0.248 43 A C -2.203 175.374 177.584 -0.011 0.000 1.082 43 A CA -0.657 51.359 52.037 -0.036 0.000 0.789 43 A CB -0.462 18.518 19.000 -0.032 0.000 1.025 43 A HN 0.345 nan 8.150 nan 0.000 0.490 44 P HA 0.204 nan 4.420 nan 0.000 0.269 44 P C -0.390 176.992 177.300 0.136 0.000 1.209 44 P CA 0.002 63.140 63.100 0.062 0.000 0.776 44 P CB 0.417 32.121 31.700 0.007 0.000 0.876 45 R N 2.939 123.536 120.500 0.161 0.000 2.445 45 R HA 0.412 4.753 4.340 0.001 0.000 0.308 45 R C -0.669 175.730 176.300 0.166 0.000 0.961 45 R CA -0.845 55.327 56.100 0.121 0.000 0.862 45 R CB 0.613 30.933 30.300 0.033 0.000 1.144 45 R HN 0.502 nan 8.270 nan 0.000 0.447 46 L N 6.770 128.061 121.223 0.114 0.000 2.360 46 L HA 0.121 4.461 4.340 0.001 0.000 0.276 46 L C 0.091 176.893 176.870 -0.113 0.000 1.121 46 L CA 0.074 54.840 54.840 -0.124 0.000 0.845 46 L CB 0.832 42.833 42.059 -0.097 0.000 1.143 46 L HN 0.887 nan 8.230 nan 0.000 0.452 47 L N 5.653 126.795 121.223 -0.135 0.000 2.453 47 L HA 0.300 4.640 4.340 0.001 0.000 0.190 47 L C 0.272 177.121 176.870 -0.035 0.000 1.093 47 L CA 0.342 55.127 54.840 -0.093 0.000 0.834 47 L CB 0.356 42.368 42.059 -0.078 0.000 1.090 47 L HN 0.512 nan 8.230 nan 0.000 0.489 48 I N -0.414 120.185 120.570 0.050 0.000 2.608 48 I HA 0.283 4.454 4.170 0.001 0.000 0.295 48 I C -0.483 175.708 176.117 0.123 0.000 1.049 48 I CA -0.385 60.995 61.300 0.135 0.000 1.063 48 I CB 2.260 40.438 38.000 0.297 0.000 1.248 48 I HN 0.080 nan 8.210 nan 0.000 0.424 49 S N 2.327 118.104 115.700 0.127 0.000 2.599 49 S HA 0.732 5.203 4.470 0.001 0.000 0.294 49 S C 0.402 175.124 174.600 0.204 0.000 1.094 49 S CA -0.119 58.182 58.200 0.169 0.000 0.931 49 S CB 1.789 65.045 63.200 0.093 0.000 1.093 49 S HN 1.276 nan 8.310 nan 0.000 0.488 50 G N 0.509 109.480 108.800 0.287 0.000 2.341 50 G HA2 0.097 4.058 3.960 0.001 0.000 0.292 50 G HA3 0.097 4.058 3.960 0.001 0.000 0.292 50 G C 1.046 176.019 174.900 0.122 0.000 1.021 50 G CA 0.891 46.104 45.100 0.187 0.000 0.905 50 G HN 2.367 nan 8.290 nan 0.000 0.508 51 A N -2.434 120.444 122.820 0.097 0.000 3.310 51 A HA -0.267 4.054 4.320 0.001 0.000 0.240 51 A C 2.428 180.176 177.584 0.273 0.000 0.530 51 A CA 3.466 55.617 52.037 0.189 0.000 1.129 51 A CB -1.915 17.218 19.000 0.223 0.000 1.333 51 A HN 2.474 nan 8.150 nan 0.000 0.674 52 T N -3.786 110.882 114.554 0.190 0.000 3.058 52 T HA 0.533 4.884 4.350 0.001 0.000 0.278 52 T C 0.330 175.101 174.700 0.119 0.000 0.974 52 T CA 1.026 63.217 62.100 0.152 0.000 0.893 52 T CB 0.161 69.099 68.868 0.118 0.000 1.138 52 T HN 0.810 nan 8.240 nan 0.000 0.529 53 S N 2.419 118.190 115.700 0.120 0.000 2.411 53 S HA 0.527 4.998 4.470 0.001 0.000 0.294 53 S C 0.079 174.726 174.600 0.079 0.000 1.115 53 S CA -0.688 57.566 58.200 0.090 0.000 1.071 53 S CB 0.418 63.668 63.200 0.084 0.000 0.967 53 S HN 0.417 nan 8.310 nan 0.000 0.488 54 L N 3.133 124.392 121.223 0.061 0.000 2.439 54 L HA 0.239 4.580 4.340 0.001 0.000 0.269 54 L C 0.870 177.753 176.870 0.023 0.000 1.179 54 L CA -0.462 54.402 54.840 0.040 0.000 0.828 54 L CB 0.414 42.499 42.059 0.042 0.000 1.106 54 L HN 0.483 nan 8.230 nan 0.000 0.467 55 E N 1.028 121.227 120.200 -0.001 0.000 2.374 55 E HA 0.103 4.454 4.350 0.001 0.000 0.260 55 E C -0.078 176.521 176.600 -0.001 0.000 1.101 55 E CA -0.180 56.216 56.400 -0.006 0.000 0.907 55 E CB 1.077 30.762 29.700 -0.025 0.000 1.014 55 E HN 0.469 nan 8.360 nan 0.000 0.427 56 T N 1.376 115.932 114.554 0.004 0.000 2.900 56 T HA -0.009 4.342 4.350 0.001 0.000 0.307 56 T C 0.509 175.211 174.700 0.003 0.000 1.065 56 T CA 0.329 62.434 62.100 0.009 0.000 1.105 56 T CB 0.240 69.114 68.868 0.010 0.000 0.979 56 T HN 0.462 nan 8.240 nan 0.000 0.544 57 E N -0.044 120.163 120.200 0.011 0.000 4.280 57 E HA -0.150 4.201 4.350 0.001 0.000 0.363 57 E C 0.063 176.671 176.600 0.013 0.000 0.588 57 E CA 0.915 57.322 56.400 0.012 0.000 1.520 57 E CB -1.871 27.832 29.700 0.005 0.000 1.861 57 E HN 0.528 nan 8.360 nan 0.000 0.402 58 V N 3.261 123.172 119.914 -0.004 0.000 2.521 58 V HA 0.139 4.260 4.120 0.001 0.000 0.286 58 V C -1.825 174.315 176.094 0.077 0.000 1.034 58 V CA -0.651 61.635 62.300 -0.023 0.000 1.045 58 V CB 0.347 32.111 31.823 -0.099 0.000 0.974 58 V HN -0.005 nan 8.190 nan 0.000 0.480 59 P HA 0.049 nan 4.420 nan 0.000 0.265 59 P C 0.923 178.387 177.300 0.272 0.000 1.193 59 P CA 0.120 63.366 63.100 0.244 0.000 0.765 59 P CB 0.535 32.442 31.700 0.345 0.000 0.823 60 S N 3.644 119.429 115.700 0.141 0.000 2.469 60 S HA -0.220 4.251 4.470 0.001 0.000 0.238 60 S C 1.461 176.100 174.600 0.065 0.000 0.998 60 S CA 0.711 58.970 58.200 0.098 0.000 0.957 60 S CB -0.719 62.510 63.200 0.050 0.000 0.764 60 S HN 0.573 nan 8.310 nan 0.000 0.514 61 R N -0.143 120.367 120.500 0.016 0.000 2.328 61 R HA 0.146 4.486 4.340 0.001 0.000 0.207 61 R C -0.458 175.700 176.300 -0.237 0.000 1.056 61 R CA 0.366 56.381 56.100 -0.142 0.000 1.016 61 R CB -0.623 29.528 30.300 -0.248 0.000 0.872 61 R HN 0.418 nan 8.270 nan 0.000 0.471 62 F N 1.282 121.207 119.950 -0.043 0.000 2.425 62 F HA 0.415 4.942 4.527 0.001 0.000 0.331 62 F C 0.355 176.112 175.800 -0.071 0.000 1.085 62 F CA -0.441 57.517 58.000 -0.070 0.000 1.028 62 F CB 1.932 40.907 39.000 -0.042 0.000 1.177 62 F HN 0.076 nan 8.300 nan 0.000 0.487 63 S N 0.686 116.432 115.700 0.077 0.000 2.543 63 S HA 0.841 5.312 4.470 0.001 0.000 0.274 63 S C -0.911 173.653 174.600 -0.060 0.000 1.149 63 S CA -0.839 57.373 58.200 0.019 0.000 0.866 63 S CB 1.418 64.620 63.200 0.004 0.000 1.111 63 S HN 0.996 nan 8.310 nan 0.000 0.457 64 G N 0.295 109.085 108.800 -0.016 0.000 2.537 64 G HA2 0.867 4.828 3.960 0.001 0.000 0.308 64 G HA3 0.867 4.828 3.960 0.001 0.000 0.308 64 G C -0.574 174.393 174.900 0.111 0.000 1.237 64 G CA -0.344 44.752 45.100 -0.006 0.000 0.968 64 G HN 1.887 nan 8.290 nan 0.000 0.481 65 S N -1.499 114.314 115.700 0.189 0.000 2.683 65 S HA 0.925 5.395 4.470 0.001 0.000 0.269 65 S C 0.022 174.741 174.600 0.198 0.000 1.165 65 S CA 0.428 58.727 58.200 0.166 0.000 0.840 65 S CB 1.273 64.515 63.200 0.069 0.000 1.169 65 S HN 2.706 nan 8.310 nan 0.000 0.490 66 G N -0.096 108.731 108.800 0.045 0.000 2.331 66 G HA2 0.459 4.419 3.960 0.001 0.000 0.479 66 G HA3 0.459 4.419 3.960 0.001 0.000 0.479 66 G C -0.431 174.267 174.900 -0.337 0.000 1.262 66 G CA 0.281 45.275 45.100 -0.177 0.000 1.029 66 G HN 2.070 nan 8.290 nan 0.000 0.487 67 S N -2.335 112.932 115.700 -0.722 0.000 2.688 67 S HA 0.679 5.150 4.470 0.001 0.000 0.269 67 S C 1.034 175.271 174.600 -0.606 0.000 1.060 67 S CA 1.329 59.180 58.200 -0.582 0.000 0.844 67 S CB 0.713 63.760 63.200 -0.254 0.000 1.095 67 S HN 3.036 nan 8.310 nan 0.000 0.466 68 G N 2.762 111.318 108.800 -0.406 0.000 3.181 68 G HA2 -0.322 3.638 3.960 0.001 0.000 0.322 68 G HA3 -0.322 3.638 3.960 0.001 0.000 0.322 68 G C 0.395 175.135 174.900 -0.267 0.000 1.246 68 G CA 1.159 46.048 45.100 -0.352 0.000 0.989 68 G HN 0.885 nan 8.290 nan 0.000 0.607 69 K N 0.761 121.008 120.400 -0.255 0.000 2.440 69 K HA 0.267 4.587 4.320 0.001 0.000 0.207 69 K C -0.580 175.952 176.600 -0.113 0.000 1.112 69 K CA 0.145 56.383 56.287 -0.083 0.000 1.036 69 K CB 1.028 33.490 32.500 -0.063 0.000 0.935 69 K HN 0.362 nan 8.250 nan 0.000 0.564 70 D N 0.804 120.964 120.400 -0.399 0.000 2.349 70 D HA 0.228 4.869 4.640 0.001 0.000 0.232 70 D C -0.938 175.059 176.300 -0.505 0.000 1.071 70 D CA -0.129 53.697 54.000 -0.291 0.000 0.832 70 D CB 1.054 41.743 40.800 -0.185 0.000 1.086 70 D HN -0.056 nan 8.370 nan 0.000 0.504 71 Y N 0.020 120.373 120.300 0.088 0.000 2.512 71 Y HA 0.454 5.004 4.550 0.001 0.000 0.348 71 Y C 0.745 176.854 175.900 0.348 0.000 0.990 71 Y CA -0.874 57.345 58.100 0.198 0.000 1.033 71 Y CB 2.264 40.848 38.460 0.206 0.000 1.259 71 Y HN 0.168 nan 8.280 nan 0.000 0.461 72 T N -0.261 114.572 114.554 0.466 0.000 2.896 72 T HA 0.737 5.087 4.350 0.001 0.000 0.297 72 T C -1.873 172.790 174.700 -0.062 0.000 1.108 72 T CA -0.819 61.440 62.100 0.265 0.000 1.004 72 T CB 1.918 70.840 68.868 0.090 0.000 1.159 72 T HN 0.577 nan 8.240 nan 0.000 0.499 73 L N 1.149 122.086 121.223 -0.475 0.000 2.365 73 L HA 0.833 5.174 4.340 0.001 0.000 0.273 73 L C -0.921 175.725 176.870 -0.374 0.000 1.000 73 L CA -0.077 54.307 54.840 -0.759 0.000 0.819 73 L CB 2.239 43.417 42.059 -1.468 0.000 1.284 73 L HN 0.916 nan 8.230 nan 0.000 0.418 74 S N 5.522 121.066 115.700 -0.261 0.000 2.557 74 S HA 0.686 5.157 4.470 0.001 0.000 0.291 74 S C -0.742 173.726 174.600 -0.219 0.000 1.116 74 S CA -0.423 57.660 58.200 -0.195 0.000 0.992 74 S CB 1.362 64.486 63.200 -0.127 0.000 1.028 74 S HN 0.500 nan 8.310 nan 0.000 0.484 75 I N 2.575 122.969 120.570 -0.294 0.000 2.382 75 I HA 0.233 4.403 4.170 0.001 0.000 0.286 75 I C 1.588 177.511 176.117 -0.323 0.000 1.002 75 I CA -0.588 60.433 61.300 -0.465 0.000 1.135 75 I CB 1.930 39.561 38.000 -0.615 0.000 1.288 75 I HN 0.824 nan 8.210 nan 0.000 0.448 76 T N 0.414 114.801 114.554 -0.278 0.000 2.904 76 T HA 0.000 4.351 4.350 0.001 0.000 0.267 76 T C 0.822 175.417 174.700 -0.175 0.000 1.059 76 T CA 0.634 62.623 62.100 -0.185 0.000 1.137 76 T CB 0.012 68.800 68.868 -0.133 0.000 0.879 76 T HN 0.436 nan 8.240 nan 0.000 0.467 77 S N 1.497 117.071 115.700 -0.209 0.000 2.524 77 S HA 0.509 4.980 4.470 0.001 0.000 0.227 77 S C -0.718 173.773 174.600 -0.182 0.000 1.304 77 S CA -0.868 57.235 58.200 -0.162 0.000 1.185 77 S CB 0.999 64.128 63.200 -0.119 0.000 1.104 77 S HN 0.469 nan 8.310 nan 0.000 0.475 78 L N 3.444 124.560 121.223 -0.177 0.000 2.559 78 L HA 0.196 4.537 4.340 0.001 0.000 0.282 78 L C 0.117 176.927 176.870 -0.100 0.000 1.232 78 L CA 1.392 56.138 54.840 -0.156 0.000 0.885 78 L CB 0.373 42.351 42.059 -0.135 0.000 1.131 78 L HN 0.698 nan 8.230 nan 0.000 0.498 79 Q N 1.081 120.841 119.800 -0.067 0.000 2.451 79 Q HA 0.299 4.640 4.340 0.001 0.000 0.281 79 Q C 0.956 176.961 176.000 0.009 0.000 1.099 79 Q CA 0.030 55.816 55.803 -0.028 0.000 0.806 79 Q CB 1.923 30.650 28.738 -0.018 0.000 1.419 79 Q HN 0.832 nan 8.270 nan 0.000 0.427 80 T N -0.884 113.677 114.554 0.011 0.000 2.665 80 T HA -0.221 4.130 4.350 0.001 0.000 0.268 80 T C 0.985 175.721 174.700 0.060 0.000 1.035 80 T CA 1.896 64.012 62.100 0.026 0.000 1.151 80 T CB -0.230 68.646 68.868 0.013 0.000 0.862 80 T HN 0.622 nan 8.240 nan 0.000 0.438 81 E N 1.595 121.838 120.200 0.071 0.000 2.393 81 E HA -0.080 4.271 4.350 0.001 0.000 0.201 81 E C 1.522 178.228 176.600 0.176 0.000 1.025 81 E CA 1.067 57.529 56.400 0.104 0.000 0.856 81 E CB -0.326 29.437 29.700 0.106 0.000 0.771 81 E HN 0.660 nan 8.360 nan 0.000 0.526 82 D N -0.772 119.746 120.400 0.197 0.000 2.360 82 D HA 0.008 4.649 4.640 0.001 0.000 0.210 82 D C -0.162 176.341 176.300 0.339 0.000 1.047 82 D CA 0.095 54.298 54.000 0.338 0.000 0.854 82 D CB 0.394 41.322 40.800 0.213 0.000 0.936 82 D HN -0.023 nan 8.370 nan 0.000 0.514 83 V N 1.410 121.442 119.914 0.198 0.000 2.403 83 V HA 0.538 4.659 4.120 0.001 0.000 0.265 83 V C 0.559 176.752 176.094 0.165 0.000 1.034 83 V CA -0.138 62.270 62.300 0.180 0.000 1.036 83 V CB -0.058 31.822 31.823 0.095 0.000 1.032 83 V HN 0.194 nan 8.190 nan 0.000 0.478 84 A N 4.269 127.219 122.820 0.217 0.000 2.506 84 A HA 0.825 5.146 4.320 0.001 0.000 0.305 84 A C -0.350 177.256 177.584 0.038 0.000 1.166 84 A CA -0.638 51.417 52.037 0.030 0.000 0.638 84 A CB 1.251 20.139 19.000 -0.186 0.000 1.336 84 A HN 0.484 nan 8.150 nan 0.000 0.493 85 T N 0.709 115.202 114.554 -0.102 0.000 2.867 85 T HA 0.631 4.982 4.350 0.001 0.000 0.282 85 T C -1.503 173.043 174.700 -0.257 0.000 1.000 85 T CA 0.351 62.401 62.100 -0.083 0.000 1.042 85 T CB 0.383 69.183 68.868 -0.114 0.000 0.973 85 T HN 0.335 nan 8.240 nan 0.000 0.465 86 Y N 1.407 121.669 120.300 -0.063 0.000 2.364 86 Y HA 0.537 5.087 4.550 0.001 0.000 0.340 86 Y C -0.683 175.254 175.900 0.061 0.000 0.975 86 Y CA -1.050 57.129 58.100 0.131 0.000 1.089 86 Y CB 1.257 39.850 38.460 0.221 0.000 1.192 86 Y HN 0.583 nan 8.280 nan 0.000 0.454 87 Y N 1.825 122.434 120.300 0.514 0.000 2.409 87 Y HA 0.560 5.110 4.550 0.001 0.000 0.343 87 Y C 0.128 176.287 175.900 0.431 0.000 0.973 87 Y CA -1.327 57.036 58.100 0.439 0.000 1.064 87 Y CB 1.416 40.097 38.460 0.368 0.000 1.207 87 Y HN 0.749 nan 8.280 nan 0.000 0.452 88 c N 1.667 120.413 118.600 0.244 0.000 2.358 88 c HA 0.850 5.420 4.570 0.001 0.000 0.354 88 c C -0.630 173.417 174.090 -0.072 0.000 1.183 88 c CA -0.637 55.476 56.329 -0.360 0.000 2.150 88 c CB 1.343 43.242 42.510 -1.018 0.000 2.361 88 c HN 0.914 nan 8.230 nan 0.000 0.535 89 Q N 1.194 120.875 119.800 -0.199 0.000 2.295 89 Q HA 0.294 4.634 4.340 0.001 0.000 0.268 89 Q C -1.605 174.282 176.000 -0.189 0.000 1.010 89 Q CA -0.144 55.570 55.803 -0.150 0.000 0.856 89 Q CB 1.969 30.648 28.738 -0.097 0.000 1.349 89 Q HN 0.928 nan 8.270 nan 0.000 0.412 90 Q N 3.559 123.242 119.800 -0.195 0.000 2.256 90 Q HA 0.143 4.484 4.340 0.001 0.000 0.254 90 Q C -1.320 174.599 176.000 -0.135 0.000 0.916 90 Q CA -0.099 55.559 55.803 -0.242 0.000 0.932 90 Q CB 0.621 29.266 28.738 -0.156 0.000 1.207 90 Q HN 0.812 nan 8.270 nan 0.000 0.426 91 Y N 2.492 122.716 120.300 -0.127 0.000 2.719 91 Y HA 0.258 4.809 4.550 0.001 0.000 0.251 91 Y C 1.040 176.800 175.900 -0.233 0.000 1.159 91 Y CA -1.038 56.878 58.100 -0.307 0.000 1.166 91 Y CB -0.476 37.904 38.460 -0.134 0.000 1.219 91 Y HN 0.683 nan 8.280 nan 0.000 0.551 92 W N 1.033 122.153 121.300 -0.300 0.000 2.443 92 W HA 0.166 4.826 4.660 0.001 0.000 0.296 92 W C -0.390 176.004 176.519 -0.208 0.000 1.202 92 W CA 1.322 58.542 57.345 -0.208 0.000 1.312 92 W CB 0.293 29.659 29.460 -0.157 0.000 1.120 92 W HN 0.218 nan 8.180 nan 0.000 0.536 93 S N 1.541 117.073 115.700 -0.281 0.000 2.539 93 S HA 0.360 4.830 4.470 0.001 0.000 0.235 93 S C -0.215 174.176 174.600 -0.348 0.000 1.326 93 S CA 0.504 58.474 58.200 -0.382 0.000 1.183 93 S CB -0.241 62.799 63.200 -0.266 0.000 1.073 93 S HN 0.443 nan 8.310 nan 0.000 0.480 97 T N 2.247 116.812 114.554 0.019 0.000 2.916 97 T HA 0.609 4.959 4.350 0.001 0.000 0.298 97 T C -0.901 173.734 174.700 -0.109 0.000 1.031 97 T CA -0.433 61.675 62.100 0.014 0.000 0.993 97 T CB 1.811 70.702 68.868 0.038 0.000 1.045 97 T HN 0.070 nan 8.240 nan 0.000 0.454 98 F N 1.013 121.003 119.950 0.065 0.000 2.440 98 F HA 0.681 5.209 4.527 0.001 0.000 0.328 98 F C 1.266 177.120 175.800 0.089 0.000 1.070 98 F CA -0.341 57.694 58.000 0.057 0.000 1.011 98 F CB 1.161 40.148 39.000 -0.021 0.000 1.226 98 F HN 0.734 nan 8.300 nan 0.000 0.491 99 G N 0.031 109.039 108.800 0.347 0.000 2.547 99 G HA2 0.393 4.354 3.960 0.001 0.000 0.291 99 G HA3 0.393 4.354 3.960 0.001 0.000 0.291 99 G C 0.960 176.055 174.900 0.326 0.000 1.211 99 G CA -0.278 44.973 45.100 0.252 0.000 0.950 99 G HN 0.888 nan 8.290 nan 0.000 0.504 100 G N -1.190 107.742 108.800 0.221 0.000 2.432 100 G HA2 0.413 4.374 3.960 0.001 0.000 0.219 100 G HA3 0.413 4.374 3.960 0.001 0.000 0.219 100 G C 1.013 176.048 174.900 0.224 0.000 1.135 100 G CA 1.129 46.353 45.100 0.206 0.000 0.767 100 G HN 2.057 nan 8.290 nan 0.000 0.550 101 G N -2.532 106.325 108.800 0.094 0.000 2.617 101 G HA2 0.283 4.243 3.960 0.001 0.000 0.686 101 G HA3 0.283 4.243 3.960 0.001 0.000 0.686 101 G C -0.685 174.141 174.900 -0.124 0.000 1.214 101 G CA -0.339 44.566 45.100 -0.326 0.000 0.796 101 G HN 0.704 nan 8.290 nan 0.000 0.654 102 T N 1.779 116.273 114.554 -0.101 0.000 2.949 102 T HA 0.509 4.860 4.350 0.001 0.000 0.300 102 T C -0.017 174.743 174.700 0.101 0.000 0.988 102 T CA -0.661 61.472 62.100 0.055 0.000 0.993 102 T CB 1.650 70.603 68.868 0.142 0.000 0.984 102 T HN 0.708 nan 8.240 nan 0.000 0.442 103 K N 4.285 124.742 120.400 0.094 0.000 2.201 103 K HA 0.484 4.805 4.320 0.001 0.000 0.278 103 K C -0.570 176.140 176.600 0.184 0.000 1.027 103 K CA -0.661 55.700 56.287 0.124 0.000 0.909 103 K CB 0.632 33.184 32.500 0.087 0.000 1.062 103 K HN 0.540 nan 8.250 nan 0.000 0.465 104 L N 3.830 125.180 121.223 0.212 0.000 2.305 104 L HA 0.297 4.638 4.340 0.001 0.000 0.281 104 L C 0.402 177.359 176.870 0.144 0.000 1.085 104 L CA -0.204 54.743 54.840 0.178 0.000 0.813 104 L CB 0.987 43.151 42.059 0.176 0.000 1.157 104 L HN 0.697 nan 8.230 nan 0.000 0.436 105 E N 4.806 125.086 120.200 0.134 0.000 2.288 105 E HA 0.464 4.815 4.350 0.001 0.000 0.268 105 E C -1.293 175.372 176.600 0.109 0.000 0.885 105 E CA -0.802 55.690 56.400 0.153 0.000 0.767 105 E CB 2.721 32.561 29.700 0.233 0.000 1.220 105 E HN 0.605 nan 8.360 nan 0.000 0.427 106 I N 0.071 120.695 120.570 0.089 0.000 2.437 106 I HA 0.509 4.679 4.170 0.001 0.000 0.298 106 I C -0.207 175.936 176.117 0.044 0.000 0.984 106 I CA -0.932 60.385 61.300 0.027 0.000 1.214 106 I CB 1.436 39.416 38.000 -0.033 0.000 1.365 106 I HN 0.231 nan 8.210 nan 0.000 0.469 107 K N 5.123 125.525 120.400 0.004 0.000 2.202 107 K HA 0.489 4.810 4.320 0.001 0.000 0.264 107 K C -0.398 176.037 176.600 -0.275 0.000 1.010 107 K CA -0.354 55.915 56.287 -0.030 0.000 0.940 107 K CB 1.035 33.548 32.500 0.022 0.000 0.983 107 K HN 0.809 nan 8.250 nan 0.000 0.475 108 R N -0.519 119.647 120.500 -0.558 0.000 2.764 108 R HA 0.490 4.830 4.340 0.001 0.000 0.276 108 R C -1.647 174.410 176.300 -0.406 0.000 1.021 108 R CA -1.011 54.793 56.100 -0.493 0.000 0.870 108 R CB 0.462 30.428 30.300 -0.556 0.000 1.293 108 R HN 0.500 nan 8.270 nan 0.000 0.469 109 A N 1.170 123.872 122.820 -0.196 0.000 2.511 109 A HA 0.195 4.515 4.320 0.001 0.000 0.242 109 A C -0.647 176.996 177.584 0.100 0.000 1.069 109 A CA 0.085 52.105 52.037 -0.028 0.000 0.763 109 A CB -0.270 18.726 19.000 -0.008 0.000 1.001 109 A HN 0.594 nan 8.150 nan 0.000 0.498 110 D N 1.083 121.618 120.400 0.225 0.000 2.487 110 D HA 0.401 5.042 4.640 0.001 0.000 0.243 110 D C 0.253 176.722 176.300 0.282 0.000 1.154 110 D CA 1.564 55.775 54.000 0.352 0.000 0.876 110 D CB 0.701 41.644 40.800 0.239 0.000 1.161 110 D HN 0.738 nan 8.370 nan 0.000 0.478 111 A N 1.711 124.753 122.820 0.370 0.000 2.386 111 A HA 0.746 5.066 4.320 0.001 0.000 0.311 111 A C -0.457 177.319 177.584 0.320 0.000 1.068 111 A CA -0.755 51.450 52.037 0.279 0.000 0.743 111 A CB 1.541 20.679 19.000 0.230 0.000 1.258 111 A HN 0.541 nan 8.150 nan 0.000 0.429 112 A N 3.398 126.357 122.820 0.231 0.000 2.328 112 A HA 0.702 5.023 4.320 0.001 0.000 0.284 112 A C -2.300 175.388 177.584 0.174 0.000 1.160 112 A CA -1.469 50.689 52.037 0.201 0.000 0.818 112 A CB -0.227 18.859 19.000 0.144 0.000 1.087 112 A HN 0.607 nan 8.150 nan 0.000 0.504 113 P HA 0.142 nan 4.420 nan 0.000 0.276 113 P C -0.472 176.889 177.300 0.103 0.000 1.253 113 P CA 0.161 63.346 63.100 0.142 0.000 0.766 113 P CB 0.503 32.176 31.700 -0.045 0.000 0.845 114 T N 3.369 117.998 114.554 0.124 0.000 2.727 114 T HA 0.195 4.546 4.350 0.001 0.000 0.295 114 T C 0.534 175.298 174.700 0.107 0.000 0.915 114 T CA -0.205 61.953 62.100 0.095 0.000 1.066 114 T CB 0.059 68.980 68.868 0.087 0.000 0.891 114 T HN 0.122 nan 8.240 nan 0.000 0.516 115 V N 3.828 123.788 119.914 0.077 0.000 2.465 115 V HA 0.438 4.559 4.120 0.001 0.000 0.279 115 V C 0.370 176.502 176.094 0.064 0.000 1.045 115 V CA -0.470 61.877 62.300 0.079 0.000 0.938 115 V CB 1.483 33.325 31.823 0.032 0.000 0.986 115 V HN 0.873 nan 8.190 nan 0.000 0.467 116 S N 5.142 120.910 115.700 0.113 0.000 2.707 116 S HA 0.583 5.054 4.470 0.001 0.000 0.303 116 S C -0.531 174.020 174.600 -0.082 0.000 1.132 116 S CA -0.320 57.884 58.200 0.006 0.000 1.046 116 S CB 1.282 64.588 63.200 0.176 0.000 1.004 116 S HN 0.645 nan 8.310 nan 0.000 0.483 117 I N 3.249 123.628 120.570 -0.318 0.000 2.566 117 I HA 0.645 4.815 4.170 0.001 0.000 0.303 117 I C -1.561 174.205 176.117 -0.585 0.000 0.983 117 I CA -0.846 60.298 61.300 -0.260 0.000 1.235 117 I CB 0.907 38.821 38.000 -0.143 0.000 1.386 117 I HN 0.506 nan 8.210 nan 0.000 0.494 118 F N 4.226 124.135 119.950 -0.069 0.000 2.569 118 F HA 0.543 5.070 4.527 0.001 0.000 0.312 118 F C -1.825 173.940 175.800 -0.058 0.000 1.109 118 F CA -1.230 56.738 58.000 -0.054 0.000 0.919 118 F CB 0.576 39.538 39.000 -0.063 0.000 1.211 118 F HN 0.338 nan 8.300 nan 0.000 0.446 135 F N 5.594 125.630 119.950 0.143 0.000 2.438 135 F HA 0.581 5.109 4.527 0.001 0.000 0.356 135 F C 0.319 176.167 175.800 0.079 0.000 1.099 135 F CA -0.424 57.639 58.000 0.105 0.000 1.185 135 F CB 1.027 40.121 39.000 0.157 0.000 1.115 135 F HN 0.331 nan 8.300 nan 0.000 0.526 136 L N 5.193 126.591 121.223 0.292 0.000 2.371 136 L HA 0.356 4.697 4.340 0.001 0.000 0.262 136 L C -0.577 176.490 176.870 0.328 0.000 1.054 136 L CA -0.423 54.544 54.840 0.210 0.000 0.924 136 L CB -0.017 42.093 42.059 0.086 0.000 1.295 136 L HN 0.408 nan 8.230 nan 0.000 0.441 137 N N 1.719 120.582 118.700 0.271 0.000 2.456 137 N HA 0.377 5.117 4.740 0.001 0.000 0.296 137 N C -0.292 175.361 175.510 0.239 0.000 1.102 137 N CA -0.734 52.446 53.050 0.216 0.000 0.924 137 N CB 0.750 39.285 38.487 0.081 0.000 1.186 137 N HN 0.289 nan 8.380 nan 0.000 0.492 138 N N -0.092 118.690 118.700 0.136 0.000 2.641 138 N HA -0.201 4.539 4.740 0.001 0.000 0.267 138 N C -1.385 174.227 175.510 0.170 0.000 1.087 138 N CA 0.691 53.783 53.050 0.070 0.000 0.731 138 N CB -1.351 37.166 38.487 0.050 0.000 0.886 138 N HN 0.496 nan 8.380 nan 0.000 0.547 139 F N -1.666 118.365 119.950 0.135 0.000 2.661 139 F HA 0.888 5.416 4.527 0.001 0.000 0.347 139 F C -0.423 175.573 175.800 0.326 0.000 1.086 139 F CA -1.408 56.674 58.000 0.136 0.000 1.016 139 F CB 1.326 40.284 39.000 -0.070 0.000 1.368 139 F HN 0.027 nan 8.300 nan 0.000 0.505 140 Y N 0.944 121.515 120.300 0.452 0.000 2.465 140 Y HA 0.393 4.944 4.550 0.001 0.000 0.323 140 Y C -2.908 173.329 175.900 0.561 0.000 1.191 140 Y CA -1.888 56.475 58.100 0.439 0.000 1.082 140 Y CB 2.024 40.633 38.460 0.249 0.000 1.334 140 Y HN 0.520 nan 8.280 nan 0.000 0.449 141 P HA 0.062 nan 4.420 nan 0.000 0.288 141 P C -0.328 176.893 177.300 -0.130 0.000 1.291 141 P CA 0.201 62.883 63.100 -0.697 0.000 0.766 141 P CB 0.916 32.414 31.700 -0.338 0.000 1.242 142 K N -1.153 119.034 120.400 -0.355 0.000 2.243 142 K HA 0.054 4.375 4.320 0.001 0.000 0.201 142 K C 0.392 176.963 176.600 -0.048 0.000 1.051 142 K CA 0.503 56.494 56.287 -0.493 0.000 0.970 142 K CB -0.347 31.421 32.500 -1.219 0.000 0.755 142 K HN 0.221 nan 8.250 nan 0.000 0.465 143 D N 1.524 121.917 120.400 -0.012 0.000 2.443 143 D HA 0.159 4.799 4.640 0.001 0.000 0.239 143 D C -0.331 176.044 176.300 0.125 0.000 1.136 143 D CA 0.739 54.755 54.000 0.027 0.000 0.879 143 D CB 1.040 41.839 40.800 -0.001 0.000 1.195 143 D HN 0.263 nan 8.370 nan 0.000 0.443 144 I N 1.070 121.690 120.570 0.082 0.000 2.763 144 I HA 0.145 4.316 4.170 0.001 0.000 0.292 144 I C -1.955 174.214 176.117 0.088 0.000 1.610 144 I CA -0.605 60.727 61.300 0.054 0.000 1.002 144 I CB 1.843 39.769 38.000 -0.123 0.000 1.416 144 I HN 0.226 nan 8.210 nan 0.000 0.479 145 N N 4.917 123.650 118.700 0.054 0.000 2.295 145 N HA 0.677 5.418 4.740 0.001 0.000 0.293 145 N C -1.348 174.184 175.510 0.036 0.000 1.040 145 N CA -0.447 52.642 53.050 0.065 0.000 0.840 145 N CB 2.641 41.155 38.487 0.045 0.000 1.468 145 N HN 0.235 nan 8.380 nan 0.000 0.478 146 V N 1.131 121.071 119.914 0.044 0.000 3.093 146 V HA 0.638 4.758 4.120 0.001 0.000 0.320 146 V C 0.038 176.139 176.094 0.012 0.000 1.093 146 V CA -0.627 61.680 62.300 0.011 0.000 1.016 146 V CB 1.830 33.650 31.823 -0.004 0.000 1.096 146 V HN 0.525 nan 8.190 nan 0.000 0.452 159 V N 0.894 120.800 119.914 -0.014 0.000 3.178 159 V HA 0.806 4.926 4.120 0.001 0.000 0.302 159 V C -1.903 174.175 176.094 -0.027 0.000 1.262 159 V CA -0.784 61.499 62.300 -0.028 0.000 1.030 159 V CB 2.336 34.138 31.823 -0.035 0.000 1.074 159 V HN 0.074 nan 8.190 nan 0.000 0.438 160 L N 3.578 124.772 121.223 -0.049 0.000 2.388 160 L HA 0.664 5.005 4.340 0.001 0.000 0.264 160 L C -0.699 176.093 176.870 -0.129 0.000 0.998 160 L CA -0.414 54.394 54.840 -0.053 0.000 0.817 160 L CB 2.036 44.078 42.059 -0.028 0.000 1.338 160 L HN 0.951 nan 8.230 nan 0.000 0.414 161 N N 0.219 118.801 118.700 -0.195 0.000 2.269 161 N HA 0.735 5.476 4.740 0.001 0.000 0.304 161 N C -0.823 174.301 175.510 -0.643 0.000 1.072 161 N CA -0.699 52.043 53.050 -0.513 0.000 0.802 161 N CB 2.242 40.230 38.487 -0.832 0.000 1.348 161 N HN 0.562 nan 8.380 nan 0.000 0.484 162 S N 0.275 115.591 115.700 -0.640 0.000 2.568 162 S HA 0.605 5.075 4.470 0.001 0.000 0.293 162 S C -1.410 172.981 174.600 -0.349 0.000 1.089 162 S CA -0.850 57.206 58.200 -0.240 0.000 0.945 162 S CB 1.430 64.611 63.200 -0.031 0.000 1.077 162 S HN 0.622 nan 8.310 nan 0.000 0.485 163 W N 1.374 122.730 121.300 0.093 0.000 2.864 163 W HA 0.458 5.119 4.660 0.001 0.000 0.343 163 W C 0.070 176.651 176.519 0.104 0.000 1.109 163 W CA -0.830 56.583 57.345 0.114 0.000 1.192 163 W CB 2.273 31.793 29.460 0.100 0.000 1.426 163 W HN 0.915 nan 8.180 nan 0.000 0.529 164 T N -1.474 113.271 114.554 0.319 0.000 2.862 164 T HA 0.287 4.637 4.350 0.001 0.000 0.276 164 T C -0.419 174.429 174.700 0.246 0.000 0.974 164 T CA -0.550 61.677 62.100 0.211 0.000 0.966 164 T CB 1.654 70.594 68.868 0.119 0.000 1.072 164 T HN 0.073 nan 8.240 nan 0.000 0.538 165 D N 0.420 120.917 120.400 0.160 0.000 2.329 165 D HA 0.200 4.841 4.640 0.001 0.000 0.246 165 D C 0.099 176.429 176.300 0.050 0.000 1.111 165 D CA -0.264 53.827 54.000 0.151 0.000 0.941 165 D CB 0.772 41.627 40.800 0.091 0.000 1.169 165 D HN 0.647 nan 8.370 nan 0.000 0.441 166 Q N 1.281 121.056 119.800 -0.041 0.000 2.269 166 Q HA -0.063 4.278 4.340 0.001 0.000 0.300 166 Q C -0.676 175.174 176.000 -0.250 0.000 1.070 166 Q CA 0.070 55.592 55.803 -0.468 0.000 0.957 166 Q CB 0.391 28.859 28.738 -0.449 0.000 1.131 166 Q HN 0.363 nan 8.270 nan 0.000 0.377 167 D N 1.593 121.831 120.400 -0.270 0.000 2.455 167 D HA -0.036 4.605 4.640 0.001 0.000 0.241 167 D C 0.743 176.966 176.300 -0.129 0.000 1.138 167 D CA 0.597 54.504 54.000 -0.154 0.000 0.877 167 D CB 0.897 41.614 40.800 -0.138 0.000 1.187 167 D HN 0.610 nan 8.370 nan 0.000 0.451 168 S N 2.738 118.389 115.700 -0.082 0.000 2.428 168 S HA -0.119 4.352 4.470 0.001 0.000 0.230 168 S C 1.651 176.214 174.600 -0.062 0.000 1.014 168 S CA 0.445 58.607 58.200 -0.063 0.000 0.957 168 S CB -0.018 63.159 63.200 -0.038 0.000 0.784 168 S HN 0.359 nan 8.310 nan 0.000 0.499 169 K N 2.363 122.726 120.400 -0.062 0.000 1.991 169 K HA 0.023 4.344 4.320 0.001 0.000 0.207 169 K C 0.065 176.625 176.600 -0.067 0.000 1.045 169 K CA 1.467 57.721 56.287 -0.055 0.000 0.937 169 K CB -0.093 32.379 32.500 -0.047 0.000 0.720 169 K HN 0.685 nan 8.250 nan 0.000 0.438 170 D N -0.983 119.368 120.400 -0.081 0.000 2.473 170 D HA 0.092 4.733 4.640 0.001 0.000 0.253 170 D C -1.070 175.151 176.300 -0.131 0.000 1.233 170 D CA -0.368 53.577 54.000 -0.093 0.000 0.908 170 D CB 1.484 42.242 40.800 -0.071 0.000 1.170 170 D HN -0.156 nan 8.370 nan 0.000 0.558 171 S N 2.034 117.638 115.700 -0.161 0.000 3.679 171 S HA 0.085 4.556 4.470 0.001 0.000 0.178 171 S C 0.785 175.234 174.600 -0.253 0.000 0.971 171 S CA 0.079 58.148 58.200 -0.218 0.000 1.090 171 S CB -1.283 61.789 63.200 -0.213 0.000 1.529 171 S HN 0.702 nan 8.310 nan 0.000 0.480 172 T N -1.232 113.163 114.554 -0.264 0.000 2.938 172 T HA 0.736 5.087 4.350 0.001 0.000 0.285 172 T C -0.573 173.819 174.700 -0.514 0.000 1.028 172 T CA -0.756 61.204 62.100 -0.233 0.000 1.005 172 T CB 0.779 69.584 68.868 -0.106 0.000 1.157 172 T HN 0.232 nan 8.240 nan 0.000 0.550 173 Y N -0.908 119.159 120.300 -0.389 0.000 2.633 173 Y HA 0.728 5.279 4.550 0.001 0.000 0.339 173 Y C 0.358 175.873 175.900 -0.641 0.000 1.045 173 Y CA -0.799 56.957 58.100 -0.574 0.000 1.098 173 Y CB 2.655 40.557 38.460 -0.929 0.000 1.296 173 Y HN 0.863 nan 8.280 nan 0.000 0.494 174 S N 1.158 116.799 115.700 -0.098 0.000 2.607 174 S HA 0.799 5.270 4.470 0.001 0.000 0.273 174 S C -1.484 173.290 174.600 0.290 0.000 1.148 174 S CA -0.906 57.369 58.200 0.125 0.000 0.833 174 S CB 2.330 65.574 63.200 0.073 0.000 1.130 174 S HN 0.605 nan 8.310 nan 0.000 0.470 175 M N 0.223 120.003 119.600 0.300 0.000 2.471 175 M HA 0.763 5.243 4.480 0.001 0.000 0.284 175 M C -1.878 174.445 176.300 0.038 0.000 1.203 175 M CA -0.081 55.264 55.300 0.073 0.000 0.915 175 M CB 2.022 34.651 32.600 0.049 0.000 1.734 175 M HN 0.392 nan 8.290 nan 0.000 0.485 176 S N 1.278 116.900 115.700 -0.129 0.000 2.526 176 S HA 0.950 5.421 4.470 0.001 0.000 0.293 176 S C -1.226 173.242 174.600 -0.221 0.000 1.092 176 S CA -0.577 57.583 58.200 -0.067 0.000 0.980 176 S CB 2.169 65.389 63.200 0.032 0.000 1.048 176 S HN 0.807 nan 8.310 nan 0.000 0.483 194 c N 2.655 121.239 118.600 -0.028 0.000 2.446 194 c HA 0.851 5.421 4.570 0.001 0.000 0.329 194 c C -0.862 173.214 174.090 -0.024 0.000 1.166 194 c CA -0.030 56.282 56.329 -0.028 0.000 1.341 194 c CB -0.151 42.338 42.510 -0.034 0.000 1.970 194 c HN 1.199 nan 8.230 nan 0.000 0.452 195 E N 4.833 125.020 120.200 -0.021 0.000 2.393 195 E HA 0.869 5.220 4.350 0.001 0.000 0.273 195 E C -0.974 175.614 176.600 -0.020 0.000 0.918 195 E CA -0.746 55.644 56.400 -0.018 0.000 0.773 195 E CB 2.080 31.773 29.700 -0.012 0.000 1.275 195 E HN 0.866 nan 8.360 nan 0.000 0.451 196 A N 0.854 123.661 122.820 -0.022 0.000 2.475 196 A HA 0.838 5.159 4.320 0.001 0.000 0.281 196 A C -0.908 176.670 177.584 -0.009 0.000 1.263 196 A CA -0.742 51.278 52.037 -0.028 0.000 0.776 196 A CB 2.112 21.071 19.000 -0.069 0.000 1.347 196 A HN 0.517 nan 8.150 nan 0.000 0.443 197 T N 0.835 115.389 114.554 0.000 0.000 3.176 197 T HA 0.461 4.812 4.350 0.001 0.000 0.337 197 T C -1.479 173.256 174.700 0.057 0.000 0.957 197 T CA -0.083 62.030 62.100 0.020 0.000 1.092 197 T CB 0.135 69.010 68.868 0.012 0.000 1.018 197 T HN 0.762 nan 8.240 nan 0.000 0.473 198 H N 1.753 120.786 119.070 -0.062 0.000 2.690 198 H HA 0.435 4.992 4.556 0.001 0.000 0.368 198 H C 0.977 176.292 175.328 -0.021 0.000 1.150 198 H CA -1.211 54.799 56.048 -0.064 0.000 1.174 198 H CB 1.519 31.215 29.762 -0.110 0.000 1.684 198 H HN 0.415 nan 8.280 nan 0.000 0.538 199 K N 1.160 121.190 120.400 -0.617 0.000 2.616 199 K HA -0.060 4.261 4.320 0.001 0.000 0.192 199 K C 0.340 176.768 176.600 -0.286 0.000 1.031 199 K CA 1.292 57.350 56.287 -0.382 0.000 1.004 199 K CB -0.189 32.129 32.500 -0.304 0.000 0.810 199 K HN 0.572 nan 8.250 nan 0.000 0.497 200 T N -3.254 111.159 114.554 -0.235 0.000 3.100 200 T HA 0.134 4.485 4.350 0.001 0.000 0.253 200 T C 0.643 175.359 174.700 0.027 0.000 1.118 200 T CA -0.314 61.793 62.100 0.011 0.000 1.058 200 T CB 0.166 69.167 68.868 0.221 0.000 0.953 200 T HN 0.144 nan 8.240 nan 0.000 0.515 201 S N -0.894 114.806 115.700 0.000 0.000 3.003 201 S HA 0.584 5.055 4.470 0.001 0.000 0.313 201 S C 0.134 174.730 174.600 -0.008 0.000 1.230 201 S CA -0.451 57.755 58.200 0.009 0.000 0.977 201 S CB 1.372 64.589 63.200 0.029 0.000 1.340 201 S HN 0.184 nan 8.310 nan 0.000 0.608 202 T N 1.333 115.887 114.554 0.000 0.000 3.154 202 T HA 0.133 4.483 4.350 0.001 0.000 0.258 202 T C 0.077 174.778 174.700 0.002 0.000 0.899 202 T CA 0.305 62.403 62.100 -0.004 0.000 0.908 202 T CB 0.006 68.871 68.868 -0.005 0.000 1.260 202 T HN 0.646 nan 8.240 nan 0.000 0.521 203 S N 3.671 119.374 115.700 0.006 0.000 2.437 203 S HA 0.341 4.812 4.470 0.001 0.000 0.304 203 S C -2.810 171.796 174.600 0.009 0.000 1.167 203 S CA -1.053 57.151 58.200 0.007 0.000 1.106 203 S CB -0.203 63.002 63.200 0.008 0.000 1.099 203 S HN 0.096 nan 8.310 nan 0.000 0.524 204 P HA 0.093 nan 4.420 nan 0.000 0.260 204 P C -0.156 177.146 177.300 0.004 0.000 1.185 204 P CA -0.363 62.740 63.100 0.006 0.000 0.763 204 P CB 0.155 31.856 31.700 0.002 0.000 0.776 205 I N 5.912 126.485 120.570 0.005 0.000 2.505 205 I HA 0.033 4.204 4.170 0.001 0.000 0.287 205 I C -0.720 175.393 176.117 -0.006 0.000 1.104 205 I CA 0.002 61.303 61.300 0.002 0.000 1.387 205 I CB -0.013 37.990 38.000 0.005 0.000 1.404 205 I HN 0.009 nan 8.210 nan 0.000 0.528 206 V N 8.132 128.042 119.914 -0.007 0.000 2.409 206 V HA 0.533 4.654 4.120 0.001 0.000 0.291 206 V C 0.092 176.176 176.094 -0.016 0.000 1.020 206 V CA -0.756 61.537 62.300 -0.012 0.000 0.848 206 V CB 1.251 33.068 31.823 -0.011 0.000 0.990 206 V HN 0.702 nan 8.190 nan 0.000 0.430 207 K N 0.000 120.386 120.400 -0.023 0.000 2.780 207 K HA 0.000 4.321 4.320 0.001 0.000 0.191 207 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 207 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543