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 2w4y_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALGDTLTITL GGSGGTAKVL RKINQDGYTS EYYLPETSSS FRAKVRHTKE DATA SEQUENCE SVKPNQVQYE RHNVEFTETV YASGSTPEFV RQAYVVIRHK VGDVSATVSD DATA SEQUENCE LGEALSFYLN EALYGKLIGW ES 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.645 177.584 0.102 0.000 1.274 1 A CA 0.000 52.091 52.037 0.090 0.000 0.836 1 A CB 0.000 19.037 19.000 0.061 0.000 0.831 2 L N 0.367 121.677 121.223 0.144 0.000 2.478 2 L HA 0.365 4.705 4.340 0.000 0.000 0.223 2 L C 1.296 178.240 176.870 0.124 0.000 1.140 2 L CA 1.333 56.253 54.840 0.133 0.000 0.842 2 L CB 0.066 42.221 42.059 0.160 0.000 0.953 2 L HN 1.016 nan 8.230 nan 0.000 0.452 3 G N -0.184 108.711 108.800 0.157 0.000 2.392 3 G HA2 -0.207 3.753 3.960 0.000 0.000 0.677 3 G HA3 -0.207 3.753 3.960 0.000 0.000 0.677 3 G C -0.303 174.736 174.900 0.230 0.000 1.334 3 G CA -0.130 45.055 45.100 0.142 0.000 0.961 3 G HN 0.127 nan 8.290 nan 0.000 0.616 4 D N -1.085 119.417 120.400 0.170 0.000 2.234 4 D HA 0.177 4.817 4.640 0.000 0.000 0.205 4 D C 1.610 178.081 176.300 0.284 0.000 0.962 4 D CA 2.144 56.253 54.000 0.181 0.000 0.855 4 D CB 0.289 41.145 40.800 0.094 0.000 0.951 4 D HN 0.826 nan 8.370 nan 0.000 0.500 5 T N -2.135 112.553 114.554 0.223 0.000 2.926 5 T HA 0.567 4.917 4.350 0.000 0.000 0.289 5 T C -0.711 173.971 174.700 -0.030 0.000 1.054 5 T CA -1.045 61.161 62.100 0.176 0.000 1.015 5 T CB 1.886 70.792 68.868 0.062 0.000 1.167 5 T HN 0.048 nan 8.240 nan 0.000 0.526 6 L N 0.723 121.833 121.223 -0.187 0.000 2.470 6 L HA 0.603 4.943 4.340 0.000 0.000 0.268 6 L C -1.124 175.598 176.870 -0.248 0.000 0.964 6 L CA -0.452 54.156 54.840 -0.388 0.000 0.839 6 L CB 2.272 43.790 42.059 -0.901 0.000 1.276 6 L HN 0.897 nan 8.230 nan 0.000 0.403 7 T N 5.870 120.308 114.554 -0.193 0.000 2.749 7 T HA 0.523 4.873 4.350 0.000 0.000 0.287 7 T C -0.077 174.488 174.700 -0.225 0.000 0.970 7 T CA -0.128 61.859 62.100 -0.188 0.000 0.980 7 T CB 0.885 69.680 68.868 -0.122 0.000 0.924 7 T HN 0.344 nan 8.240 nan 0.000 0.456 8 I N 3.553 123.923 120.570 -0.333 0.000 2.307 8 I HA 0.206 4.376 4.170 0.000 0.000 0.289 8 I C 0.305 176.280 176.117 -0.236 0.000 1.021 8 I CA -0.478 60.590 61.300 -0.387 0.000 1.224 8 I CB 1.064 38.697 38.000 -0.612 0.000 1.376 8 I HN 0.529 nan 8.210 nan 0.000 0.470 9 T N 7.629 122.121 114.554 -0.104 0.000 2.891 9 T HA 0.386 4.736 4.350 0.000 0.000 0.315 9 T C 0.280 174.956 174.700 -0.039 0.000 1.054 9 T CA -0.506 61.549 62.100 -0.076 0.000 0.958 9 T CB -0.015 68.833 68.868 -0.032 0.000 1.008 9 T HN 0.296 nan 8.240 nan 0.000 0.521 10 L N 2.536 123.717 121.223 -0.070 0.000 2.499 10 L HA 0.327 4.667 4.340 0.000 0.000 0.273 10 L C 1.509 178.376 176.870 -0.004 0.000 1.195 10 L CA 0.340 55.166 54.840 -0.024 0.000 0.882 10 L CB -0.007 42.034 42.059 -0.031 0.000 1.133 10 L HN 0.960 nan 8.230 nan 0.000 0.483 11 G N 1.847 110.654 108.800 0.013 0.000 2.141 11 G HA2 0.021 3.981 3.960 0.000 0.000 0.242 11 G HA3 0.021 3.981 3.960 0.000 0.000 0.242 11 G C 0.580 175.497 174.900 0.028 0.000 0.982 11 G CA 0.060 45.171 45.100 0.017 0.000 0.662 11 G HN 1.474 nan 8.290 nan 0.000 0.527 12 G N -0.971 107.851 108.800 0.038 0.000 2.632 12 G HA2 0.174 4.134 3.960 0.000 0.000 0.224 12 G HA3 0.174 4.134 3.960 0.000 0.000 0.224 12 G C 1.288 176.208 174.900 0.034 0.000 1.341 12 G CA 1.462 46.592 45.100 0.050 0.000 0.880 12 G HN 1.974 nan 8.290 nan 0.000 0.566 13 S N 0.435 116.158 115.700 0.037 0.000 2.493 13 S HA 0.068 4.538 4.470 0.000 0.000 0.243 13 S C 2.510 177.118 174.600 0.014 0.000 0.991 13 S CA 1.985 60.201 58.200 0.026 0.000 0.957 13 S CB -0.873 62.345 63.200 0.030 0.000 0.756 13 S HN 2.285 nan 8.310 nan 0.000 0.521 14 G N 1.271 110.080 108.800 0.015 0.000 2.739 14 G HA2 0.329 4.289 3.960 0.000 0.000 0.216 14 G HA3 0.329 4.289 3.960 0.000 0.000 0.216 14 G C 0.705 175.603 174.900 -0.003 0.000 1.298 14 G CA 0.798 45.902 45.100 0.007 0.000 0.804 14 G HN 1.226 nan 8.290 nan 0.000 0.623 15 G N -4.001 104.793 108.800 -0.010 0.000 2.428 15 G HA2 0.496 4.456 3.960 0.000 0.000 0.305 15 G HA3 0.496 4.456 3.960 0.000 0.000 0.305 15 G C -0.357 174.519 174.900 -0.040 0.000 1.260 15 G CA 0.697 45.782 45.100 -0.024 0.000 0.853 15 G HN 1.083 nan 8.290 nan 0.000 0.480 16 T N -1.039 113.483 114.554 -0.054 0.000 3.645 16 T HA 0.115 4.465 4.350 0.000 0.000 0.400 16 T C 0.246 174.870 174.700 -0.127 0.000 0.764 16 T CA 0.934 62.985 62.100 -0.082 0.000 2.104 16 T CB -1.798 67.027 68.868 -0.071 0.000 1.737 16 T HN 2.110 nan 8.240 nan 0.000 0.763 17 A N 2.435 125.180 122.820 -0.125 0.000 2.366 17 A HA 0.608 4.928 4.320 0.000 0.000 0.272 17 A C 0.409 177.859 177.584 -0.223 0.000 1.135 17 A CA -0.446 51.497 52.037 -0.157 0.000 0.804 17 A CB 0.567 19.500 19.000 -0.112 0.000 1.064 17 A HN 0.328 nan 8.150 nan 0.000 0.499 18 K N 2.561 122.770 120.400 -0.318 0.000 2.339 18 K HA 0.391 4.711 4.320 0.000 0.000 0.264 18 K C -1.130 175.288 176.600 -0.302 0.000 0.986 18 K CA -0.489 55.550 56.287 -0.412 0.000 0.866 18 K CB 1.697 33.723 32.500 -0.790 0.000 1.103 18 K HN 0.364 nan 8.250 nan 0.000 0.441 19 V N 5.521 125.310 119.914 -0.208 0.000 2.334 19 V HA 0.238 4.358 4.120 0.000 0.000 0.267 19 V C 0.512 176.544 176.094 -0.103 0.000 1.040 19 V CA -0.691 61.524 62.300 -0.141 0.000 0.866 19 V CB 0.276 32.045 31.823 -0.090 0.000 1.019 19 V HN 0.488 nan 8.190 nan 0.000 0.468 20 L N 5.249 126.421 121.223 -0.084 0.000 2.375 20 L HA 0.591 4.931 4.340 0.000 0.000 0.271 20 L C 0.483 177.439 176.870 0.144 0.000 1.107 20 L CA -0.628 54.226 54.840 0.023 0.000 0.806 20 L CB 0.699 42.803 42.059 0.074 0.000 1.146 20 L HN 0.475 nan 8.230 nan 0.000 0.447 21 R N 1.620 122.222 120.500 0.171 0.000 2.428 21 R HA 0.308 4.648 4.340 0.000 0.000 0.294 21 R C -0.293 176.119 176.300 0.187 0.000 1.000 21 R CA -0.814 55.392 56.100 0.177 0.000 0.960 21 R CB 1.700 32.062 30.300 0.102 0.000 1.076 21 R HN 0.499 nan 8.270 nan 0.000 0.475 22 K N 2.869 123.313 120.400 0.073 0.000 2.350 22 K HA 0.082 4.402 4.320 0.000 0.000 0.279 22 K C 1.045 177.555 176.600 -0.150 0.000 1.027 22 K CA 0.139 56.229 56.287 -0.329 0.000 0.969 22 K CB 0.427 32.713 32.500 -0.355 0.000 0.954 22 K HN 0.671 nan 8.250 nan 0.000 0.474 23 I N -0.426 120.042 120.570 -0.169 0.000 4.439 23 I HA 0.358 4.528 4.170 0.000 0.000 0.331 23 I C -0.490 175.568 176.117 -0.098 0.000 1.345 23 I CA -0.603 60.652 61.300 -0.075 0.000 1.193 23 I CB 0.584 38.577 38.000 -0.011 0.000 1.221 23 I HN 0.405 nan 8.210 nan 0.000 0.429 24 N N 1.576 120.189 118.700 -0.145 0.000 2.935 24 N HA 0.399 5.139 4.740 0.000 0.000 0.248 24 N C -1.846 173.590 175.510 -0.124 0.000 1.276 24 N CA -0.253 52.730 53.050 -0.112 0.000 0.906 24 N CB 1.554 39.989 38.487 -0.086 0.000 1.564 24 N HN 0.234 nan 8.380 nan 0.000 0.500 25 Q N 2.125 121.873 119.800 -0.088 0.000 2.444 25 Q HA 0.481 4.821 4.340 0.000 0.000 0.239 25 Q C -2.232 173.728 176.000 -0.068 0.000 0.853 25 Q CA -0.434 55.327 55.803 -0.071 0.000 0.856 25 Q CB 0.866 29.563 28.738 -0.068 0.000 1.413 25 Q HN 0.465 nan 8.270 nan 0.000 0.437 26 D N 2.480 122.844 120.400 -0.060 0.000 2.857 26 D HA 0.568 5.208 4.640 0.000 0.000 0.227 26 D C -0.021 176.230 176.300 -0.082 0.000 1.192 26 D CA 0.304 54.256 54.000 -0.079 0.000 0.857 26 D CB 1.878 42.644 40.800 -0.055 0.000 1.645 26 D HN 0.862 nan 8.370 nan 0.000 0.482 27 G N 1.960 110.661 108.800 -0.165 0.000 2.393 27 G HA2 -0.342 3.618 3.960 0.000 0.000 0.299 27 G HA3 -0.342 3.618 3.960 0.000 0.000 0.299 27 G C 0.114 175.006 174.900 -0.013 0.000 0.990 27 G CA 0.695 45.697 45.100 -0.164 0.000 1.118 27 G HN 0.623 nan 8.290 nan 0.000 0.513 28 Y N -3.239 117.113 120.300 0.086 0.000 3.234 28 Y HA -0.205 4.345 4.550 0.000 0.000 0.207 28 Y C 0.964 176.972 175.900 0.181 0.000 1.316 28 Y CA 0.977 59.171 58.100 0.157 0.000 1.309 28 Y CB -2.063 36.506 38.460 0.181 0.000 1.408 28 Y HN 0.584 nan 8.280 nan 0.000 0.544 29 T N 0.241 114.894 114.554 0.164 0.000 3.032 29 T HA 0.617 4.967 4.350 0.000 0.000 0.312 29 T C -0.385 174.352 174.700 0.063 0.000 1.078 29 T CA -0.742 61.425 62.100 0.112 0.000 1.028 29 T CB 1.939 70.847 68.868 0.066 0.000 1.091 29 T HN 0.110 nan 8.240 nan 0.000 0.457 30 S N 2.074 117.824 115.700 0.083 0.000 2.566 30 S HA 0.690 5.160 4.470 0.000 0.000 0.298 30 S C -0.971 173.637 174.600 0.014 0.000 1.083 30 S CA -0.842 57.364 58.200 0.010 0.000 0.978 30 S CB 2.125 65.364 63.200 0.065 0.000 1.073 30 S HN 0.762 nan 8.310 nan 0.000 0.491 31 E N 1.084 121.187 120.200 -0.163 0.000 2.263 31 E HA 0.477 4.827 4.350 0.000 0.000 0.268 31 E C -1.906 174.567 176.600 -0.212 0.000 0.884 31 E CA -0.447 55.925 56.400 -0.047 0.000 0.766 31 E CB 0.959 30.642 29.700 -0.029 0.000 1.196 31 E HN 0.564 nan 8.360 nan 0.000 0.416 32 Y N 2.197 122.557 120.300 0.102 0.000 2.528 32 Y HA 0.579 5.129 4.550 0.000 0.000 0.335 32 Y C -0.794 175.229 175.900 0.204 0.000 1.093 32 Y CA -0.787 57.383 58.100 0.118 0.000 1.134 32 Y CB 1.525 40.031 38.460 0.076 0.000 1.253 32 Y HN 0.495 nan 8.280 nan 0.000 0.478 33 Y N 1.897 122.295 120.300 0.164 0.000 2.552 33 Y HA 0.628 5.178 4.550 0.000 0.000 0.337 33 Y C -2.386 173.576 175.900 0.104 0.000 1.094 33 Y CA -1.654 56.516 58.100 0.116 0.000 1.028 33 Y CB 1.623 40.128 38.460 0.075 0.000 1.321 33 Y HN 0.577 nan 8.280 nan 0.000 0.456 34 L N 8.665 129.622 121.223 -0.443 0.000 2.518 34 L HA 0.644 4.984 4.340 0.000 0.000 0.262 34 L C -3.008 173.513 176.870 -0.583 0.000 0.982 34 L CA -1.787 52.802 54.840 -0.418 0.000 0.873 34 L CB 1.976 43.946 42.059 -0.150 0.000 1.198 34 L HN 0.407 nan 8.230 nan 0.000 0.427 35 P HA 0.329 nan 4.420 nan 0.000 0.285 35 P C -1.005 176.249 177.300 -0.076 0.000 1.259 35 P CA -0.097 62.789 63.100 -0.358 0.000 0.794 35 P CB 1.704 33.287 31.700 -0.196 0.000 0.940 36 E N 0.497 120.723 120.200 0.044 0.000 2.428 36 E HA 0.199 4.549 4.350 0.000 0.000 0.259 36 E C 1.031 177.719 176.600 0.146 0.000 0.930 36 E CA -0.702 55.744 56.400 0.077 0.000 0.823 36 E CB 0.833 30.596 29.700 0.106 0.000 1.403 36 E HN 0.283 nan 8.360 nan 0.000 0.415 37 T N -0.267 114.352 114.554 0.108 0.000 2.652 37 T HA -0.142 4.208 4.350 0.000 0.000 0.267 37 T C 1.487 176.310 174.700 0.205 0.000 1.039 37 T CA 2.382 64.557 62.100 0.126 0.000 1.153 37 T CB -0.210 68.701 68.868 0.072 0.000 0.863 37 T HN 0.447 nan 8.240 nan 0.000 0.428 38 S N -0.178 115.594 115.700 0.119 0.000 2.559 38 S HA 0.450 4.920 4.470 0.000 0.000 0.226 38 S C 0.385 174.815 174.600 -0.284 0.000 1.000 38 S CA 0.080 58.338 58.200 0.096 0.000 0.948 38 S CB 0.244 63.469 63.200 0.042 0.000 0.870 38 S HN 0.725 nan 8.310 nan 0.000 0.497 39 S N 0.709 116.094 115.700 -0.525 0.000 2.615 39 S HA 0.745 5.215 4.470 0.000 0.000 0.268 39 S C -1.010 173.182 174.600 -0.681 0.000 1.146 39 S CA -0.288 57.309 58.200 -1.004 0.000 0.818 39 S CB 1.172 63.957 63.200 -0.692 0.000 1.111 39 S HN 0.805 nan 8.310 nan 0.000 0.465 40 S N 0.161 115.445 115.700 -0.694 0.000 2.595 40 S HA 0.882 5.352 4.470 0.000 0.000 0.281 40 S C -1.557 172.752 174.600 -0.484 0.000 1.117 40 S CA -0.816 57.199 58.200 -0.308 0.000 0.873 40 S CB 0.878 64.094 63.200 0.027 0.000 1.108 40 S HN 0.654 nan 8.310 nan 0.000 0.477 41 F N 0.662 120.530 119.950 -0.138 0.000 2.532 41 F HA 0.763 5.290 4.527 0.000 0.000 0.321 41 F C 0.407 176.242 175.800 0.060 0.000 1.089 41 F CA -0.689 57.268 58.000 -0.073 0.000 0.926 41 F CB 2.145 41.058 39.000 -0.145 0.000 1.168 41 F HN 0.796 nan 8.300 nan 0.000 0.459 42 R N 1.650 122.302 120.500 0.253 0.000 2.651 42 R HA 0.894 5.234 4.340 0.000 0.000 0.278 42 R C -1.982 174.454 176.300 0.226 0.000 1.010 42 R CA -0.707 55.561 56.100 0.280 0.000 0.896 42 R CB 1.886 32.340 30.300 0.256 0.000 1.211 42 R HN 0.834 nan 8.270 nan 0.000 0.456 43 A N 3.616 126.592 122.820 0.259 0.000 2.386 43 A HA 0.648 4.968 4.320 0.000 0.000 0.311 43 A C -1.343 176.446 177.584 0.342 0.000 1.068 43 A CA -0.837 51.390 52.037 0.316 0.000 0.743 43 A CB 1.621 20.748 19.000 0.212 0.000 1.258 43 A HN 0.709 nan 8.150 nan 0.000 0.429 44 K N 0.977 121.552 120.400 0.292 0.000 2.427 44 K HA 0.628 4.948 4.320 0.000 0.000 0.252 44 K C -1.594 175.108 176.600 0.170 0.000 0.931 44 K CA -0.653 55.759 56.287 0.208 0.000 0.793 44 K CB 2.667 35.233 32.500 0.109 0.000 1.211 44 K HN 0.390 nan 8.250 nan 0.000 0.426 45 V N 3.517 123.523 119.914 0.154 0.000 2.444 45 V HA 0.485 4.605 4.120 0.000 0.000 0.294 45 V C -0.736 175.329 176.094 -0.048 0.000 1.022 45 V CA -0.867 61.469 62.300 0.060 0.000 0.850 45 V CB 1.440 33.344 31.823 0.136 0.000 0.992 45 V HN 0.702 nan 8.190 nan 0.000 0.426 46 R N 3.132 123.530 120.500 -0.170 0.000 2.744 46 R HA 0.721 5.061 4.340 0.000 0.000 0.279 46 R C -1.110 174.999 176.300 -0.318 0.000 0.977 46 R CA -0.744 55.258 56.100 -0.163 0.000 0.906 46 R CB 1.841 32.114 30.300 -0.046 0.000 1.197 46 R HN 0.713 nan 8.270 nan 0.000 0.463 47 H N 0.460 119.633 119.070 0.172 0.000 2.600 47 H HA 0.572 5.128 4.556 0.000 0.000 0.357 47 H C -0.652 174.708 175.328 0.053 0.000 1.106 47 H CA -0.652 55.498 56.048 0.170 0.000 1.193 47 H CB 2.525 32.425 29.762 0.230 0.000 1.594 47 H HN 0.559 nan 8.280 nan 0.000 0.526 48 T N 1.876 116.464 114.554 0.057 0.000 2.883 48 T HA 0.345 4.695 4.350 0.000 0.000 0.301 48 T C -0.307 174.345 174.700 -0.079 0.000 1.158 48 T CA -1.011 61.083 62.100 -0.010 0.000 1.007 48 T CB 2.429 71.283 68.868 -0.024 0.000 1.186 48 T HN 0.324 nan 8.240 nan 0.000 0.499 49 K N 1.684 122.048 120.400 -0.061 0.000 2.425 49 K HA 0.327 4.647 4.320 0.000 0.000 0.259 49 K C -0.359 176.218 176.600 -0.039 0.000 0.978 49 K CA -0.480 55.766 56.287 -0.069 0.000 0.883 49 K CB 1.352 33.811 32.500 -0.068 0.000 1.110 49 K HN 0.571 nan 8.250 nan 0.000 0.436 50 E N 1.238 121.420 120.200 -0.029 0.000 2.413 50 E HA -0.028 4.322 4.350 0.000 0.000 0.263 50 E C -0.258 176.347 176.600 0.007 0.000 1.015 50 E CA -0.078 56.321 56.400 -0.001 0.000 0.916 50 E CB 0.614 30.333 29.700 0.032 0.000 0.947 50 E HN 0.551 nan 8.360 nan 0.000 0.440 51 S N 1.453 117.158 115.700 0.008 0.000 2.737 51 S HA -0.035 4.435 4.470 0.000 0.000 0.315 51 S C 0.242 174.850 174.600 0.014 0.000 1.236 51 S CA -0.741 57.464 58.200 0.008 0.000 1.093 51 S CB 0.153 63.358 63.200 0.007 0.000 0.832 51 S HN 0.283 nan 8.310 nan 0.000 0.507 52 V N 5.026 124.943 119.914 0.006 0.000 2.529 52 V HA 0.187 4.307 4.120 0.000 0.000 0.292 52 V C 0.453 176.552 176.094 0.008 0.000 1.028 52 V CA 0.226 62.528 62.300 0.004 0.000 1.074 52 V CB 0.335 32.154 31.823 -0.006 0.000 0.958 52 V HN 0.790 nan 8.190 nan 0.000 0.481 53 K N 7.340 127.748 120.400 0.012 0.000 2.259 53 K HA 0.476 4.796 4.320 0.000 0.000 0.249 53 K C -1.593 175.012 176.600 0.008 0.000 0.942 53 K CA -1.998 54.296 56.287 0.012 0.000 0.816 53 K CB 1.646 34.157 32.500 0.019 0.000 1.155 53 K HN 0.286 nan 8.250 nan 0.000 0.428 54 P HA -0.306 nan 4.420 nan 0.000 0.229 54 P C 0.006 177.307 177.300 0.002 0.000 0.791 54 P CA 1.251 64.353 63.100 0.003 0.000 1.091 54 P CB 0.034 31.737 31.700 0.004 0.000 0.715 55 N N 1.707 120.410 118.700 0.005 0.000 2.719 55 N HA 0.079 4.819 4.740 0.000 0.000 0.243 55 N C -0.262 175.253 175.510 0.009 0.000 1.104 55 N CA 0.153 53.205 53.050 0.004 0.000 0.981 55 N CB -0.107 38.383 38.487 0.005 0.000 1.290 55 N HN 0.423 nan 8.380 nan 0.000 0.513 56 Q N -0.597 119.206 119.800 0.006 0.000 2.939 56 Q HA 0.103 4.443 4.340 0.000 0.000 0.274 56 Q C -1.511 174.487 176.000 -0.003 0.000 0.941 56 Q CA -0.886 54.926 55.803 0.015 0.000 0.824 56 Q CB 0.041 28.801 28.738 0.037 0.000 1.779 56 Q HN -0.101 nan 8.270 nan 0.000 0.470 57 V N 1.535 121.443 119.914 -0.011 0.000 2.763 57 V HA 0.017 4.137 4.120 0.000 0.000 0.306 57 V C 0.151 176.156 176.094 -0.150 0.000 1.059 57 V CA 0.385 62.614 62.300 -0.118 0.000 1.138 57 V CB 0.961 32.667 31.823 -0.195 0.000 0.940 57 V HN 0.745 nan 8.190 nan 0.000 0.489 58 Q N 2.851 122.506 119.800 -0.242 0.000 2.293 58 Q HA 0.448 4.788 4.340 0.000 0.000 0.261 58 Q C -1.783 174.006 176.000 -0.352 0.000 0.960 58 Q CA -0.598 55.102 55.803 -0.172 0.000 0.882 58 Q CB 1.267 29.947 28.738 -0.098 0.000 1.275 58 Q HN 0.697 nan 8.270 nan 0.000 0.445 59 Y N 1.148 121.401 120.300 -0.079 0.000 2.457 59 Y HA 0.380 4.930 4.550 0.000 0.000 0.333 59 Y C -0.003 175.768 175.900 -0.215 0.000 1.119 59 Y CA -0.686 57.329 58.100 -0.142 0.000 1.143 59 Y CB 1.758 40.142 38.460 -0.128 0.000 1.230 59 Y HN 0.560 nan 8.280 nan 0.000 0.469 60 E N 1.760 121.816 120.200 -0.240 0.000 2.221 60 E HA 0.522 4.872 4.350 0.000 0.000 0.268 60 E C -1.006 175.297 176.600 -0.495 0.000 0.933 60 E CA -1.224 54.945 56.400 -0.385 0.000 0.809 60 E CB 2.641 32.056 29.700 -0.475 0.000 1.190 60 E HN 0.417 nan 8.360 nan 0.000 0.406 61 R N 2.278 122.482 120.500 -0.493 0.000 2.538 61 R HA 0.277 4.617 4.340 0.000 0.000 0.292 61 R C -1.405 174.624 176.300 -0.451 0.000 1.008 61 R CA -0.525 55.340 56.100 -0.390 0.000 0.896 61 R CB 0.982 31.179 30.300 -0.172 0.000 1.187 61 R HN 0.603 nan 8.270 nan 0.000 0.440 62 H N 2.932 122.047 119.070 0.076 0.000 2.495 62 H HA 0.351 4.907 4.556 0.000 0.000 0.348 62 H C -0.790 174.549 175.328 0.017 0.000 1.113 62 H CA -0.809 55.286 56.048 0.078 0.000 1.195 62 H CB 2.056 31.936 29.762 0.196 0.000 1.521 62 H HN 0.579 nan 8.280 nan 0.000 0.509 63 N N 1.960 120.691 118.700 0.051 0.000 2.235 63 N HA 0.297 5.037 4.740 0.000 0.000 0.293 63 N C -1.780 173.733 175.510 0.006 0.000 1.083 63 N CA -0.388 52.681 53.050 0.032 0.000 0.801 63 N CB 2.627 41.106 38.487 -0.012 0.000 1.559 63 N HN 0.226 nan 8.380 nan 0.000 0.472 64 V N 2.188 122.123 119.914 0.035 0.000 2.588 64 V HA 0.473 4.593 4.120 0.000 0.000 0.304 64 V C -0.520 175.590 176.094 0.027 0.000 1.042 64 V CA -0.710 61.601 62.300 0.018 0.000 0.877 64 V CB 1.672 33.469 31.823 -0.042 0.000 0.996 64 V HN 0.722 nan 8.190 nan 0.000 0.425 65 E N 4.323 124.582 120.200 0.098 0.000 2.260 65 E HA 0.469 4.819 4.350 0.000 0.000 0.266 65 E C -2.049 174.785 176.600 0.390 0.000 0.887 65 E CA -0.535 55.970 56.400 0.174 0.000 0.777 65 E CB 1.654 31.415 29.700 0.102 0.000 1.205 65 E HN 0.392 nan 8.360 nan 0.000 0.414 66 F N 1.749 121.777 119.950 0.131 0.000 2.421 66 F HA 0.472 4.999 4.527 0.000 0.000 0.337 66 F C 0.300 176.162 175.800 0.103 0.000 1.105 66 F CA -0.770 57.299 58.000 0.114 0.000 1.049 66 F CB 2.041 41.097 39.000 0.094 0.000 1.139 66 F HN 0.228 nan 8.300 nan 0.000 0.479 67 T N 2.232 116.941 114.554 0.260 0.000 2.971 67 T HA 0.271 4.621 4.350 0.000 0.000 0.304 67 T C -0.956 173.731 174.700 -0.022 0.000 1.038 67 T CA -0.814 61.356 62.100 0.117 0.000 1.007 67 T CB 2.255 71.178 68.868 0.091 0.000 1.055 67 T HN 0.516 nan 8.240 nan 0.000 0.451 68 E N 1.924 122.031 120.200 -0.154 0.000 2.158 68 E HA 0.470 4.820 4.350 0.000 0.000 0.271 68 E C -1.013 175.321 176.600 -0.444 0.000 0.911 68 E CA -0.616 55.493 56.400 -0.486 0.000 0.767 68 E CB 1.081 30.441 29.700 -0.566 0.000 1.120 68 E HN 0.506 nan 8.360 nan 0.000 0.405 69 T N 3.326 117.567 114.554 -0.521 0.000 2.788 69 T HA 0.261 4.611 4.350 0.000 0.000 0.296 69 T C -0.435 173.837 174.700 -0.714 0.000 1.009 69 T CA -0.517 61.303 62.100 -0.468 0.000 0.949 69 T CB 0.958 69.678 68.868 -0.247 0.000 0.946 69 T HN 0.189 nan 8.240 nan 0.000 0.453 70 V N 5.399 124.833 119.914 -0.800 0.000 2.385 70 V HA 0.273 4.393 4.120 0.000 0.000 0.269 70 V C -0.087 175.712 176.094 -0.491 0.000 1.043 70 V CA -0.971 60.846 62.300 -0.806 0.000 0.906 70 V CB -0.505 30.648 31.823 -1.117 0.000 0.995 70 V HN 0.801 nan 8.190 nan 0.000 0.467 71 Y N 2.387 122.576 120.300 -0.186 0.000 2.511 71 Y HA 0.342 4.892 4.550 0.000 0.000 0.347 71 Y C 1.231 177.115 175.900 -0.028 0.000 1.257 71 Y CA -0.288 57.760 58.100 -0.086 0.000 1.469 71 Y CB 0.457 38.887 38.460 -0.051 0.000 1.353 71 Y HN 0.709 nan 8.280 nan 0.000 0.617 72 A N 1.702 124.635 122.820 0.189 0.000 2.498 72 A HA 0.238 4.558 4.320 0.000 0.000 0.239 72 A C 0.169 177.829 177.584 0.126 0.000 1.068 72 A CA -0.014 52.108 52.037 0.143 0.000 0.766 72 A CB 0.091 19.154 19.000 0.105 0.000 1.003 72 A HN 0.547 nan 8.150 nan 0.000 0.497 73 S N 1.817 117.587 115.700 0.116 0.000 2.718 73 S HA 0.560 5.030 4.470 0.000 0.000 0.294 73 S C 0.748 175.389 174.600 0.068 0.000 1.157 73 S CA 0.693 58.947 58.200 0.091 0.000 1.121 73 S CB -0.476 62.782 63.200 0.097 0.000 1.015 73 S HN 2.578 nan 8.310 nan 0.000 0.479 74 G N 4.258 113.090 108.800 0.053 0.000 2.596 74 G HA2 -0.362 3.598 3.960 0.000 0.000 0.304 74 G HA3 -0.362 3.598 3.960 0.000 0.000 0.304 74 G C 1.189 176.112 174.900 0.039 0.000 1.189 74 G CA 0.763 45.887 45.100 0.039 0.000 0.986 74 G HN 1.583 nan 8.290 nan 0.000 0.548 75 S N -0.626 115.094 115.700 0.033 0.000 2.461 75 S HA 0.200 4.670 4.470 0.000 0.000 0.228 75 S C 1.171 175.792 174.600 0.036 0.000 1.005 75 S CA 1.735 59.952 58.200 0.029 0.000 0.942 75 S CB -0.142 63.069 63.200 0.019 0.000 0.776 75 S HN 1.018 nan 8.310 nan 0.000 0.514 76 T N 5.766 120.348 114.554 0.047 0.000 2.752 76 T HA 0.302 4.652 4.350 0.000 0.000 0.295 76 T C -2.162 172.596 174.700 0.096 0.000 0.923 76 T CA -1.112 61.023 62.100 0.060 0.000 1.112 76 T CB 0.878 69.789 68.868 0.072 0.000 0.884 76 T HN 0.303 nan 8.240 nan 0.000 0.525 77 P HA 0.118 nan 4.420 nan 0.000 0.274 77 P C -0.083 177.342 177.300 0.209 0.000 1.260 77 P CA -0.554 62.619 63.100 0.121 0.000 0.793 77 P CB 0.819 32.574 31.700 0.092 0.000 1.048 78 E N 0.331 120.636 120.200 0.176 0.000 2.366 78 E HA 0.327 4.677 4.350 0.000 0.000 0.266 78 E C -0.889 175.854 176.600 0.238 0.000 1.051 78 E CA -0.380 56.121 56.400 0.170 0.000 0.884 78 E CB 0.170 29.936 29.700 0.110 0.000 1.006 78 E HN 0.411 nan 8.360 nan 0.000 0.417 79 F N 0.931 120.885 119.950 0.005 0.000 2.789 79 F HA 0.684 5.211 4.527 0.000 0.000 0.319 79 F C -1.778 174.004 175.800 -0.029 0.000 1.168 79 F CA -1.074 56.923 58.000 -0.004 0.000 0.934 79 F CB 0.880 39.878 39.000 -0.003 0.000 1.375 79 F HN 0.164 nan 8.300 nan 0.000 0.480 80 V N 0.837 120.796 119.914 0.076 0.000 3.001 80 V HA 0.666 4.786 4.120 0.000 0.000 0.314 80 V C -0.867 175.282 176.094 0.093 0.000 1.099 80 V CA -1.021 61.248 62.300 -0.051 0.000 0.989 80 V CB 2.385 34.211 31.823 0.004 0.000 1.040 80 V HN 0.775 nan 8.190 nan 0.000 0.434 81 R N 2.226 122.720 120.500 -0.009 0.000 2.532 81 R HA 0.644 4.984 4.340 0.000 0.000 0.297 81 R C -1.231 175.094 176.300 0.042 0.000 0.984 81 R CA -0.564 55.564 56.100 0.046 0.000 0.884 81 R CB 2.281 32.592 30.300 0.018 0.000 1.182 81 R HN 0.780 nan 8.270 nan 0.000 0.442 82 Q N 1.908 121.752 119.800 0.074 0.000 2.353 82 Q HA 0.675 5.015 4.340 0.000 0.000 0.275 82 Q C -2.122 173.938 176.000 0.099 0.000 1.029 82 Q CA -0.609 55.262 55.803 0.114 0.000 0.848 82 Q CB 2.565 31.387 28.738 0.140 0.000 1.390 82 Q HN 0.751 nan 8.270 nan 0.000 0.401 83 A N 2.852 125.748 122.820 0.126 0.000 2.455 83 A HA 0.797 5.117 4.320 0.000 0.000 0.300 83 A C -1.981 175.645 177.584 0.070 0.000 1.040 83 A CA -0.439 51.606 52.037 0.014 0.000 0.697 83 A CB 0.926 19.896 19.000 -0.049 0.000 1.265 83 A HN 0.740 nan 8.150 nan 0.000 0.407 84 Y N -0.728 119.541 120.300 -0.051 0.000 2.638 84 Y HA 0.805 5.355 4.550 0.000 0.000 0.335 84 Y C -1.298 174.565 175.900 -0.062 0.000 1.155 84 Y CA -1.509 56.543 58.100 -0.080 0.000 1.046 84 Y CB 0.915 39.357 38.460 -0.031 0.000 1.303 84 Y HN 0.530 nan 8.280 nan 0.000 0.460 85 V N 1.799 121.812 119.914 0.165 0.000 2.914 85 V HA 0.790 4.910 4.120 0.000 0.000 0.314 85 V C -1.060 175.140 176.094 0.177 0.000 1.084 85 V CA -0.981 61.378 62.300 0.098 0.000 0.963 85 V CB 1.939 33.774 31.823 0.021 0.000 1.025 85 V HN 0.748 nan 8.190 nan 0.000 0.432 86 V N 4.358 124.354 119.914 0.137 0.000 2.623 86 V HA 0.531 4.651 4.120 0.000 0.000 0.304 86 V C -1.105 175.049 176.094 0.101 0.000 1.054 86 V CA -0.390 61.984 62.300 0.123 0.000 0.882 86 V CB 1.793 33.691 31.823 0.124 0.000 1.002 86 V HN 0.639 nan 8.190 nan 0.000 0.424 87 I N 4.632 125.282 120.570 0.133 0.000 2.404 87 I HA 0.627 4.797 4.170 0.000 0.000 0.293 87 I C -0.005 176.195 176.117 0.138 0.000 0.992 87 I CA -0.384 61.019 61.300 0.171 0.000 1.149 87 I CB 1.643 39.804 38.000 0.268 0.000 1.315 87 I HN 0.616 nan 8.210 nan 0.000 0.446 88 R N 5.597 126.164 120.500 0.112 0.000 2.532 88 R HA 0.676 5.016 4.340 0.000 0.000 0.297 88 R C -1.584 174.809 176.300 0.154 0.000 0.984 88 R CA -0.525 55.588 56.100 0.022 0.000 0.884 88 R CB 1.163 31.432 30.300 -0.052 0.000 1.182 88 R HN 0.880 nan 8.270 nan 0.000 0.442 89 H N 1.071 120.272 119.070 0.218 0.000 3.008 89 H HA 0.343 4.899 4.556 0.000 0.000 0.354 89 H C -1.416 174.053 175.328 0.234 0.000 1.252 89 H CA -1.296 54.915 56.048 0.272 0.000 1.117 89 H CB 0.828 30.683 29.762 0.155 0.000 1.857 89 H HN 0.531 nan 8.280 nan 0.000 0.547 90 K N 1.256 121.727 120.400 0.118 0.000 2.258 90 K HA 0.328 4.648 4.320 0.000 0.000 0.264 90 K C -0.758 175.835 176.600 -0.012 0.000 1.007 90 K CA -0.659 55.412 56.287 -0.360 0.000 0.941 90 K CB 0.937 33.215 32.500 -0.370 0.000 0.966 90 K HN 0.358 nan 8.250 nan 0.000 0.480 91 V N 2.398 122.238 119.914 -0.124 0.000 2.529 91 V HA 0.183 4.303 4.120 0.000 0.000 0.292 91 V C 1.386 177.490 176.094 0.017 0.000 1.028 91 V CA 1.320 63.619 62.300 -0.001 0.000 1.074 91 V CB 0.061 31.851 31.823 -0.055 0.000 0.958 91 V HN 1.136 nan 8.190 nan 0.000 0.481 92 G N 3.311 112.149 108.800 0.062 0.000 2.157 92 G HA2 -0.201 3.759 3.960 0.000 0.000 0.239 92 G HA3 -0.201 3.759 3.960 0.000 0.000 0.239 92 G C 0.121 175.025 174.900 0.007 0.000 0.982 92 G CA 0.147 45.258 45.100 0.018 0.000 0.650 92 G HN 0.715 nan 8.290 nan 0.000 0.527 93 D N -0.064 120.354 120.400 0.030 0.000 2.363 93 D HA 0.336 4.976 4.640 0.000 0.000 0.240 93 D C 0.974 177.242 176.300 -0.053 0.000 1.236 93 D CA -0.077 53.922 54.000 -0.002 0.000 0.927 93 D CB 1.126 41.947 40.800 0.036 0.000 1.150 93 D HN 0.156 nan 8.370 nan 0.000 0.458 94 V N 2.833 122.719 119.914 -0.048 0.000 2.370 94 V HA -0.021 4.099 4.120 0.000 0.000 0.257 94 V C 1.831 177.873 176.094 -0.086 0.000 1.064 94 V CA 0.288 62.555 62.300 -0.055 0.000 0.975 94 V CB 0.097 31.899 31.823 -0.034 0.000 1.067 94 V HN 0.639 nan 8.190 nan 0.000 0.485 95 S N 5.031 120.663 115.700 -0.112 0.000 2.381 95 S HA -0.325 4.145 4.470 0.000 0.000 0.230 95 S C 2.095 176.643 174.600 -0.087 0.000 1.052 95 S CA 1.570 59.689 58.200 -0.136 0.000 1.068 95 S CB -0.513 62.620 63.200 -0.111 0.000 0.918 95 S HN 0.940 nan 8.310 nan 0.000 0.448 96 A N 1.765 124.549 122.820 -0.058 0.000 1.917 96 A HA -0.107 4.213 4.320 0.000 0.000 0.219 96 A C 2.470 180.034 177.584 -0.034 0.000 1.182 96 A CA 2.338 54.351 52.037 -0.040 0.000 0.633 96 A CB -1.761 17.220 19.000 -0.032 0.000 0.819 96 A HN 0.605 nan 8.150 nan 0.000 0.448 97 T N -0.416 114.117 114.554 -0.034 0.000 2.708 97 T HA -0.112 4.238 4.350 0.000 0.000 0.266 97 T C 1.916 176.607 174.700 -0.015 0.000 1.037 97 T CA 1.595 63.683 62.100 -0.021 0.000 1.146 97 T CB -0.490 68.367 68.868 -0.017 0.000 0.865 97 T HN 0.179 nan 8.240 nan 0.000 0.435 98 V N 1.368 121.262 119.914 -0.033 0.000 2.255 98 V HA -0.193 3.927 4.120 0.000 0.000 0.247 98 V C 2.718 178.814 176.094 0.003 0.000 1.051 98 V CA 2.062 64.352 62.300 -0.016 0.000 1.018 98 V CB -1.009 30.752 31.823 -0.102 0.000 0.641 98 V HN 0.512 nan 8.190 nan 0.000 0.445 99 S N -0.277 115.412 115.700 -0.017 0.000 2.387 99 S HA -0.288 4.182 4.470 0.000 0.000 0.230 99 S C 1.745 176.350 174.600 0.008 0.000 1.035 99 S CA 2.022 60.221 58.200 -0.002 0.000 1.014 99 S CB -0.568 62.621 63.200 -0.017 0.000 0.836 99 S HN 0.660 nan 8.310 nan 0.000 0.466 100 D N 0.677 121.076 120.400 -0.000 0.000 2.178 100 D HA -0.060 4.580 4.640 0.000 0.000 0.201 100 D C 1.784 178.094 176.300 0.016 0.000 0.980 100 D CA 0.684 54.685 54.000 0.001 0.000 0.842 100 D CB -0.400 40.395 40.800 -0.008 0.000 0.948 100 D HN 0.365 nan 8.370 nan 0.000 0.472 101 L N 0.535 121.772 121.223 0.024 0.000 2.072 101 L HA 0.085 4.425 4.340 0.000 0.000 0.205 101 L C 2.179 179.077 176.870 0.047 0.000 1.079 101 L CA 1.723 56.583 54.840 0.033 0.000 0.752 101 L CB -0.860 41.221 42.059 0.037 0.000 0.906 101 L HN 0.030 nan 8.230 nan 0.000 0.436 102 G N -1.214 107.617 108.800 0.053 0.000 2.402 102 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 102 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 102 G C 1.439 176.379 174.900 0.067 0.000 1.162 102 G CA 0.717 45.854 45.100 0.062 0.000 0.777 102 G HN 0.483 nan 8.290 nan 0.000 0.539 103 E N 0.491 120.724 120.200 0.055 0.000 2.097 103 E HA -0.125 4.225 4.350 0.000 0.000 0.196 103 E C 2.903 179.568 176.600 0.109 0.000 1.000 103 E CA 0.937 57.373 56.400 0.059 0.000 0.804 103 E CB -0.209 29.501 29.700 0.017 0.000 0.740 103 E HN 0.411 nan 8.360 nan 0.000 0.454 104 A N 0.882 123.762 122.820 0.099 0.000 1.933 104 A HA -0.182 4.138 4.320 0.000 0.000 0.218 104 A C 2.127 179.838 177.584 0.211 0.000 1.175 104 A CA 1.109 53.242 52.037 0.160 0.000 0.628 104 A CB -0.471 18.581 19.000 0.088 0.000 0.814 104 A HN 0.220 nan 8.150 nan 0.000 0.444 105 L N 0.061 121.366 121.223 0.137 0.000 2.027 105 L HA -0.074 4.266 4.340 0.000 0.000 0.206 105 L C 2.569 179.530 176.870 0.152 0.000 1.074 105 L CA 2.582 57.502 54.840 0.133 0.000 0.745 105 L CB -0.808 41.299 42.059 0.079 0.000 0.898 105 L HN 0.312 nan 8.230 nan 0.000 0.433 106 S N -0.465 115.317 115.700 0.137 0.000 2.370 106 S HA -0.228 4.242 4.470 0.000 0.000 0.226 106 S C 1.829 176.524 174.600 0.159 0.000 1.033 106 S CA 1.651 59.926 58.200 0.126 0.000 1.011 106 S CB -0.772 62.499 63.200 0.118 0.000 0.852 106 S HN 0.528 nan 8.310 nan 0.000 0.457 107 F N 1.394 121.372 119.950 0.047 0.000 2.134 107 F HA -0.095 4.432 4.527 0.000 0.000 0.299 107 F C 2.103 177.928 175.800 0.041 0.000 1.097 107 F CA 0.911 58.935 58.000 0.041 0.000 1.264 107 F CB -0.759 38.270 39.000 0.048 0.000 1.001 107 F HN 0.224 nan 8.300 nan 0.000 0.479 108 Y N 1.065 121.253 120.300 -0.186 0.000 2.200 108 Y HA 0.028 4.578 4.550 0.000 0.000 0.290 108 Y C 0.575 176.272 175.900 -0.338 0.000 1.137 108 Y CA 1.074 58.984 58.100 -0.317 0.000 1.163 108 Y CB -0.485 37.884 38.460 -0.152 0.000 0.988 108 Y HN -0.065 nan 8.280 nan 0.000 0.518 109 L N 3.484 124.497 121.223 -0.349 0.000 2.401 109 L HA 0.153 4.493 4.340 0.000 0.000 0.283 109 L C -0.554 176.004 176.870 -0.519 0.000 1.151 109 L CA -0.375 54.100 54.840 -0.608 0.000 0.942 109 L CB -0.725 41.076 42.059 -0.431 0.000 1.283 109 L HN 0.355 nan 8.230 nan 0.000 0.442 110 N N -0.001 118.372 118.700 -0.544 0.000 2.619 110 N HA 0.148 4.888 4.740 0.000 0.000 0.294 110 N C 0.641 176.073 175.510 -0.131 0.000 1.279 110 N CA -0.996 51.910 53.050 -0.240 0.000 0.867 110 N CB 0.586 38.939 38.487 -0.223 0.000 1.329 110 N HN 0.288 nan 8.380 nan 0.000 0.557 111 E N -0.350 119.877 120.200 0.045 0.000 2.086 111 E HA -0.294 4.056 4.350 0.000 0.000 0.200 111 E C 1.643 178.258 176.600 0.025 0.000 1.012 111 E CA 2.011 58.478 56.400 0.112 0.000 0.812 111 E CB -0.456 29.280 29.700 0.060 0.000 0.743 111 E HN 0.639 nan 8.360 nan 0.000 0.453 112 A N 0.692 123.474 122.820 -0.064 0.000 1.908 112 A HA -0.198 4.122 4.320 0.000 0.000 0.218 112 A C 2.174 179.677 177.584 -0.136 0.000 1.181 112 A CA 1.585 53.568 52.037 -0.090 0.000 0.627 112 A CB -0.745 18.185 19.000 -0.118 0.000 0.818 112 A HN 0.402 nan 8.150 nan 0.000 0.445 113 L N -1.686 119.376 121.223 -0.268 0.000 2.027 113 L HA -0.094 4.246 4.340 0.000 0.000 0.206 113 L C 2.387 179.104 176.870 -0.255 0.000 1.074 113 L CA 1.817 56.435 54.840 -0.370 0.000 0.745 113 L CB -0.655 40.992 42.059 -0.687 0.000 0.898 113 L HN 0.513 nan 8.230 nan 0.000 0.433 114 Y N -0.479 119.745 120.300 -0.128 0.000 2.207 114 Y HA -0.234 4.316 4.550 0.000 0.000 0.287 114 Y C 2.442 178.310 175.900 -0.054 0.000 1.156 114 Y CA 1.046 59.096 58.100 -0.083 0.000 1.182 114 Y CB -0.924 37.499 38.460 -0.062 0.000 0.979 114 Y HN 0.328 nan 8.280 nan 0.000 0.521 115 G N 0.296 109.158 108.800 0.103 0.000 2.491 115 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 115 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 115 G C 1.628 176.554 174.900 0.044 0.000 1.180 115 G CA 1.152 46.289 45.100 0.062 0.000 0.774 115 G HN 0.289 nan 8.290 nan 0.000 0.562 116 K N -0.028 120.375 120.400 0.006 0.000 2.032 116 K HA 0.008 4.328 4.320 0.000 0.000 0.209 116 K C 2.596 179.210 176.600 0.022 0.000 1.048 116 K CA 0.901 57.192 56.287 0.006 0.000 0.927 116 K CB -0.417 32.064 32.500 -0.031 0.000 0.712 116 K HN 0.285 nan 8.250 nan 0.000 0.441 117 L N 0.937 122.159 121.223 -0.002 0.000 2.012 117 L HA -0.216 4.124 4.340 0.000 0.000 0.210 117 L C 2.426 179.291 176.870 -0.009 0.000 1.073 117 L CA 1.295 56.122 54.840 -0.021 0.000 0.748 117 L CB -0.461 41.589 42.059 -0.015 0.000 0.891 117 L HN 0.183 nan 8.230 nan 0.000 0.431 118 I N -0.227 120.376 120.570 0.055 0.000 2.423 118 I HA -0.200 3.970 4.170 0.000 0.000 0.254 118 I C 2.149 178.399 176.117 0.221 0.000 1.151 118 I CA 1.251 62.612 61.300 0.102 0.000 1.421 118 I CB -0.633 37.426 38.000 0.099 0.000 1.079 118 I HN 0.285 nan 8.210 nan 0.000 0.431 119 G N -1.522 107.386 108.800 0.181 0.000 3.026 119 G HA2 -0.101 3.859 3.960 0.000 0.000 0.208 119 G HA3 -0.101 3.859 3.960 0.000 0.000 0.208 119 G C 0.030 175.145 174.900 0.359 0.000 1.169 119 G CA -0.329 44.905 45.100 0.224 0.000 0.788 119 G HN 0.527 nan 8.290 nan 0.000 0.533 120 W N 0.092 121.396 121.300 0.007 0.000 3.456 120 W HA -0.167 4.493 4.660 0.000 0.000 0.314 120 W C 0.364 176.886 176.519 0.004 0.000 1.192 120 W CA 0.056 57.405 57.345 0.006 0.000 0.654 120 W CB -2.054 27.408 29.460 0.004 0.000 2.251 120 W HN 0.312 nan 8.180 nan 0.000 1.360 121 E N 0.260 120.542 120.200 0.135 0.000 2.354 121 E HA 0.445 4.795 4.350 0.000 0.000 0.269 121 E C 0.673 177.295 176.600 0.037 0.000 1.036 121 E CA 0.155 56.604 56.400 0.082 0.000 0.876 121 E CB 0.938 30.670 29.700 0.053 0.000 1.009 121 E HN -0.075 nan 8.360 nan 0.000 0.416 122 S N 0.000 115.723 115.700 0.038 0.000 2.498 122 S HA 0.000 4.470 4.470 0.000 0.000 0.327 122 S CA 0.000 58.210 58.200 0.017 0.000 1.107 122 S CB 0.000 63.212 63.200 0.020 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517