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 2qjy_1_C DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcSPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.875 174.900 -0.042 0.000 0.946 9 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 10 T N 1.613 116.145 114.554 -0.036 0.000 3.278 10 T HA 0.230 4.580 4.350 0.000 0.000 0.251 10 T C 1.895 176.605 174.700 0.017 0.000 1.039 10 T CA 0.123 62.210 62.100 -0.022 0.000 0.935 10 T CB 0.095 68.941 68.868 -0.036 0.000 1.034 10 T HN 0.265 nan 8.240 nan 0.000 0.575 11 R N 0.863 121.362 120.500 -0.001 0.000 2.066 11 R HA 0.207 4.547 4.340 0.000 0.000 0.224 11 R C 2.459 178.792 176.300 0.055 0.000 1.122 11 R CA 0.666 56.791 56.100 0.041 0.000 0.974 11 R CB 0.053 30.357 30.300 0.005 0.000 0.871 11 R HN 0.182 nan 8.270 nan 0.000 0.435 12 R N 0.209 120.657 120.500 -0.086 0.000 2.161 12 R HA -0.046 4.294 4.340 0.000 0.000 0.213 12 R C 1.322 177.317 176.300 -0.508 0.000 1.055 12 R CA 0.966 56.883 56.100 -0.304 0.000 0.996 12 R CB 0.036 30.117 30.300 -0.365 0.000 0.901 12 R HN 0.140 nan 8.270 nan 0.000 0.456 13 D N -0.013 120.244 120.400 -0.239 0.000 2.149 13 D HA -0.153 4.487 4.640 0.000 0.000 0.201 13 D C 1.495 177.814 176.300 0.032 0.000 0.972 13 D CA 0.740 54.656 54.000 -0.140 0.000 0.835 13 D CB 0.037 40.808 40.800 -0.049 0.000 0.966 13 D HN 0.084 nan 8.370 nan 0.000 0.476 14 F N 0.593 120.509 119.950 -0.057 0.000 2.134 14 F HA -0.086 4.441 4.527 0.000 0.000 0.299 14 F C 1.809 177.695 175.800 0.144 0.000 1.097 14 F CA 0.827 58.849 58.000 0.037 0.000 1.264 14 F CB -0.590 38.405 39.000 -0.008 0.000 1.001 14 F HN 0.035 nan 8.300 nan 0.000 0.479 15 L N 0.127 121.239 121.223 -0.185 0.000 1.970 15 L HA -0.255 4.085 4.340 0.000 0.000 0.212 15 L C 2.317 179.194 176.870 0.012 0.000 1.071 15 L CA 1.974 56.689 54.840 -0.209 0.000 0.751 15 L CB -1.538 40.522 42.059 0.001 0.000 0.889 15 L HN 0.205 nan 8.230 nan 0.000 0.432 16 Y N -1.265 119.002 120.300 -0.055 0.000 2.241 16 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 16 Y C 2.584 178.468 175.900 -0.026 0.000 1.166 16 Y CA 1.282 59.365 58.100 -0.029 0.000 1.203 16 Y CB -1.520 36.950 38.460 0.016 0.000 0.977 16 Y HN 0.428 nan 8.280 nan 0.000 0.529 17 Y N 0.214 120.526 120.300 0.020 0.000 2.153 17 Y HA -0.036 4.514 4.550 0.000 0.000 0.289 17 Y C 2.481 178.310 175.900 -0.119 0.000 1.127 17 Y CA 1.494 59.573 58.100 -0.035 0.000 1.131 17 Y CB -0.593 37.858 38.460 -0.015 0.000 0.995 17 Y HN -0.024 nan 8.280 nan 0.000 0.505 18 A N -0.678 121.997 122.820 -0.241 0.000 1.972 18 A HA -0.145 4.175 4.320 0.000 0.000 0.219 18 A C 2.186 179.623 177.584 -0.244 0.000 1.169 18 A CA 2.123 53.954 52.037 -0.342 0.000 0.635 18 A CB -1.288 17.372 19.000 -0.567 0.000 0.810 18 A HN 0.532 nan 8.150 nan 0.000 0.446 19 T N 0.147 114.597 114.554 -0.172 0.000 2.639 19 T HA -0.005 4.345 4.350 0.000 0.000 0.261 19 T C 2.302 176.926 174.700 -0.127 0.000 1.053 19 T CA 1.753 63.785 62.100 -0.113 0.000 1.158 19 T CB -0.555 68.277 68.868 -0.061 0.000 0.863 19 T HN 0.600 nan 8.240 nan 0.000 0.413 20 A N 1.230 123.971 122.820 -0.131 0.000 1.986 20 A HA -0.003 4.317 4.320 0.000 0.000 0.220 20 A C 2.530 180.012 177.584 -0.170 0.000 1.171 20 A CA 2.115 54.073 52.037 -0.132 0.000 0.640 20 A CB -1.391 17.540 19.000 -0.115 0.000 0.811 20 A HN 0.544 nan 8.150 nan 0.000 0.451 21 G N -0.618 108.027 108.800 -0.258 0.000 2.421 21 G HA2 0.001 3.961 3.960 0.000 0.000 0.216 21 G HA3 0.001 3.961 3.960 0.000 0.000 0.216 21 G C 1.770 176.580 174.900 -0.150 0.000 1.171 21 G CA 1.418 46.364 45.100 -0.257 0.000 0.775 21 G HN 0.832 nan 8.290 nan 0.000 0.543 22 A N 0.908 123.651 122.820 -0.127 0.000 1.902 22 A HA 0.146 4.466 4.320 0.000 0.000 0.217 22 A C 2.675 180.219 177.584 -0.066 0.000 1.181 22 A CA 2.135 54.124 52.037 -0.081 0.000 0.623 22 A CB -1.128 17.830 19.000 -0.069 0.000 0.818 22 A HN 0.544 nan 8.150 nan 0.000 0.443 23 G N -0.276 108.480 108.800 -0.074 0.000 2.545 23 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 23 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 23 G C 1.849 176.719 174.900 -0.050 0.000 1.218 23 G CA 1.960 47.025 45.100 -0.058 0.000 0.787 23 G HN 0.932 nan 8.290 nan 0.000 0.571 24 A N -0.180 122.604 122.820 -0.061 0.000 1.915 24 A HA -0.108 4.212 4.320 0.000 0.000 0.220 24 A C 2.651 180.214 177.584 -0.036 0.000 1.198 24 A CA 2.490 54.498 52.037 -0.049 0.000 0.647 24 A CB -0.925 18.037 19.000 -0.064 0.000 0.825 24 A HN 0.382 nan 8.150 nan 0.000 0.456 25 V N -0.487 119.402 119.914 -0.042 0.000 2.295 25 V HA -0.250 3.870 4.120 0.000 0.000 0.246 25 V C 3.067 179.154 176.094 -0.012 0.000 1.049 25 V CA 2.089 64.372 62.300 -0.028 0.000 1.024 25 V CB -1.270 30.534 31.823 -0.032 0.000 0.648 25 V HN 0.675 nan 8.190 nan 0.000 0.447 26 A N -0.417 122.393 122.820 -0.016 0.000 1.902 26 A HA -0.241 4.079 4.320 0.000 0.000 0.217 26 A C 2.397 179.983 177.584 0.003 0.000 1.181 26 A CA 2.579 54.613 52.037 -0.006 0.000 0.623 26 A CB -1.059 17.933 19.000 -0.013 0.000 0.818 26 A HN 0.506 nan 8.150 nan 0.000 0.443 27 T N -0.174 114.378 114.554 -0.004 0.000 2.652 27 T HA -0.100 4.250 4.350 0.000 0.000 0.267 27 T C 1.982 176.695 174.700 0.022 0.000 1.039 27 T CA 1.716 63.818 62.100 0.003 0.000 1.153 27 T CB -0.783 68.081 68.868 -0.006 0.000 0.863 27 T HN 0.605 nan 8.240 nan 0.000 0.428 28 G N 1.020 109.834 108.800 0.023 0.000 2.418 28 G HA2 -0.059 3.901 3.960 0.000 0.000 0.217 28 G HA3 -0.059 3.901 3.960 0.000 0.000 0.217 28 G C 1.828 176.780 174.900 0.087 0.000 1.158 28 G CA 0.905 46.033 45.100 0.048 0.000 0.771 28 G HN 0.597 nan 8.290 nan 0.000 0.545 29 A N 0.818 123.677 122.820 0.065 0.000 2.024 29 A HA 0.275 4.595 4.320 0.000 0.000 0.220 29 A C 2.678 180.318 177.584 0.093 0.000 1.164 29 A CA 2.220 54.310 52.037 0.088 0.000 0.643 29 A CB -0.451 18.580 19.000 0.051 0.000 0.806 29 A HN 0.732 nan 8.150 nan 0.000 0.451 30 A N -1.039 121.817 122.820 0.060 0.000 1.943 30 A HA 0.217 4.537 4.320 0.000 0.000 0.213 30 A C 2.143 179.749 177.584 0.038 0.000 1.181 30 A CA 1.211 53.270 52.037 0.036 0.000 0.653 30 A CB -0.540 18.470 19.000 0.016 0.000 0.833 30 A HN 0.290 nan 8.150 nan 0.000 0.451 31 V N -0.873 119.079 119.914 0.064 0.000 2.307 31 V HA -0.250 3.870 4.120 0.000 0.000 0.245 31 V C 2.210 178.368 176.094 0.107 0.000 1.045 31 V CA 1.647 63.987 62.300 0.068 0.000 1.024 31 V CB -0.945 30.923 31.823 0.075 0.000 0.651 31 V HN 0.845 nan 8.190 nan 0.000 0.449 32 W N 2.799 124.090 121.300 -0.016 0.000 2.302 32 W HA -0.186 4.474 4.660 0.000 0.000 0.320 32 W C -0.452 176.058 176.519 -0.016 0.000 1.241 32 W CA 2.225 59.561 57.345 -0.016 0.000 1.264 32 W CB -1.468 27.983 29.460 -0.015 0.000 1.154 32 W HN 0.315 nan 8.180 nan 0.000 0.483 33 P HA -0.185 nan 4.420 nan 0.000 0.220 33 P C 1.863 178.961 177.300 -0.335 0.000 1.148 33 P CA 1.529 64.361 63.100 -0.446 0.000 0.803 33 P CB -0.451 31.132 31.700 -0.195 0.000 0.782 34 L N -1.315 119.783 121.223 -0.207 0.000 2.217 34 L HA -0.063 4.277 4.340 0.000 0.000 0.211 34 L C 2.627 179.390 176.870 -0.179 0.000 1.107 34 L CA 1.004 55.755 54.840 -0.148 0.000 0.783 34 L CB -0.486 41.527 42.059 -0.078 0.000 0.919 34 L HN -0.093 nan 8.230 nan 0.000 0.442 35 I N -0.681 119.742 120.570 -0.245 0.000 2.429 35 I HA -0.218 3.952 4.170 0.000 0.000 0.247 35 I C 2.239 178.117 176.117 -0.399 0.000 1.099 35 I CA 0.918 62.077 61.300 -0.236 0.000 1.422 35 I CB -0.251 37.683 38.000 -0.109 0.000 1.112 35 I HN 0.297 nan 8.210 nan 0.000 0.430 36 N N 1.068 119.290 118.700 -0.797 0.000 2.443 36 N HA -0.232 4.508 4.740 0.000 0.000 0.184 36 N C 1.743 177.014 175.510 -0.399 0.000 1.037 36 N CA 0.856 53.431 53.050 -0.793 0.000 0.896 36 N CB 0.206 37.897 38.487 -1.327 0.000 0.959 36 N HN 0.430 nan 8.380 nan 0.000 0.442 37 Q N -0.049 119.563 119.800 -0.314 0.000 2.291 37 Q HA -0.052 4.288 4.340 0.000 0.000 0.205 37 Q C 1.605 177.518 176.000 -0.145 0.000 0.970 37 Q CA 1.215 56.902 55.803 -0.193 0.000 0.876 37 Q CB -0.338 28.307 28.738 -0.155 0.000 0.935 37 Q HN 0.373 nan 8.270 nan 0.000 0.455 38 M N 0.251 119.761 119.600 -0.150 0.000 2.558 38 M HA 0.075 4.555 4.480 0.000 0.000 0.255 38 M C -0.246 176.000 176.300 -0.090 0.000 1.113 38 M CA 0.119 55.357 55.300 -0.104 0.000 1.097 38 M CB 0.105 32.651 32.600 -0.091 0.000 1.426 38 M HN 0.269 nan 8.290 nan 0.000 0.488 39 N N 0.423 119.059 118.700 -0.106 0.000 2.444 39 N HA 0.133 4.873 4.740 0.000 0.000 0.255 39 N C -2.420 173.054 175.510 -0.060 0.000 1.255 39 N CA -1.242 51.767 53.050 -0.069 0.000 0.933 39 N CB 0.310 38.764 38.487 -0.055 0.000 1.143 39 N HN -0.125 nan 8.380 nan 0.000 0.453 40 P HA -0.084 nan 4.420 nan 0.000 0.259 40 P C -0.668 176.608 177.300 -0.040 0.000 1.163 40 P CA 0.262 63.336 63.100 -0.044 0.000 0.760 40 P CB 0.314 31.990 31.700 -0.041 0.000 0.762 41 S N 2.385 118.061 115.700 -0.040 0.000 2.632 41 S HA 0.471 4.942 4.470 0.000 0.000 0.267 41 S C 1.524 176.108 174.600 -0.026 0.000 1.276 41 S CA -0.179 58.000 58.200 -0.036 0.000 0.998 41 S CB 1.054 64.232 63.200 -0.036 0.000 0.953 41 S HN 0.454 nan 8.310 nan 0.000 0.547 42 A N 1.259 124.066 122.820 -0.021 0.000 1.986 42 A HA -0.193 4.127 4.320 0.000 0.000 0.220 42 A C 1.910 179.487 177.584 -0.012 0.000 1.171 42 A CA 1.884 53.913 52.037 -0.014 0.000 0.640 42 A CB -1.150 17.843 19.000 -0.010 0.000 0.811 42 A HN 0.985 nan 8.150 nan 0.000 0.451 43 D N -0.351 120.040 120.400 -0.014 0.000 2.183 43 D HA -0.084 4.556 4.640 0.000 0.000 0.203 43 D C 1.844 178.136 176.300 -0.013 0.000 0.969 43 D CA 1.389 55.383 54.000 -0.010 0.000 0.842 43 D CB -0.762 40.032 40.800 -0.010 0.000 0.957 43 D HN 0.261 nan 8.370 nan 0.000 0.484 44 V N 1.071 120.972 119.914 -0.021 0.000 2.283 44 V HA -0.212 3.908 4.120 0.000 0.000 0.243 44 V C 2.591 178.666 176.094 -0.032 0.000 1.039 44 V CA 1.576 63.858 62.300 -0.030 0.000 1.016 44 V CB -0.674 31.127 31.823 -0.038 0.000 0.650 44 V HN 0.168 nan 8.190 nan 0.000 0.449 45 Q N -0.146 119.638 119.800 -0.026 0.000 2.515 45 Q HA -0.042 4.298 4.340 0.000 0.000 0.215 45 Q C 1.286 177.277 176.000 -0.015 0.000 0.983 45 Q CA 0.803 56.592 55.803 -0.023 0.000 0.905 45 Q CB -0.239 28.489 28.738 -0.016 0.000 0.961 45 Q HN 0.625 nan 8.270 nan 0.000 0.503 46 A N 1.413 124.228 122.820 -0.010 0.000 3.118 46 A HA 0.168 4.488 4.320 0.000 0.000 0.256 46 A C 0.183 177.770 177.584 0.005 0.000 1.667 46 A CA -0.218 51.821 52.037 0.002 0.000 1.338 46 A CB -0.693 18.312 19.000 0.008 0.000 1.127 46 A HN 0.434 nan 8.150 nan 0.000 0.634 47 L N 1.742 122.961 121.223 -0.006 0.000 2.704 47 L HA 0.368 4.708 4.340 0.000 0.000 0.279 47 L C 0.661 177.555 176.870 0.040 0.000 1.147 47 L CA -0.313 54.518 54.840 -0.015 0.000 0.994 47 L CB 0.001 42.037 42.059 -0.037 0.000 1.332 47 L HN 0.557 nan 8.230 nan 0.000 0.471 48 A N 4.192 127.059 122.820 0.078 0.000 2.445 48 A HA 0.679 5.000 4.320 0.000 0.000 0.270 48 A C 0.124 177.849 177.584 0.234 0.000 1.495 48 A CA -0.318 51.800 52.037 0.135 0.000 0.840 48 A CB 0.465 19.546 19.000 0.134 0.000 1.472 48 A HN 0.707 nan 8.150 nan 0.000 0.541 49 S N -1.339 114.466 115.700 0.176 0.000 2.569 49 S HA 0.656 5.126 4.470 0.000 0.000 0.280 49 S C -0.643 173.898 174.600 -0.098 0.000 1.111 49 S CA -0.176 58.045 58.200 0.035 0.000 0.887 49 S CB 1.356 64.500 63.200 -0.094 0.000 1.095 49 S HN 0.905 nan 8.310 nan 0.000 0.476 50 I N -1.513 118.800 120.570 -0.429 0.000 3.145 50 I HA 0.795 4.965 4.170 0.000 0.000 0.313 50 I C -1.819 173.881 176.117 -0.694 0.000 1.122 50 I CA -1.125 59.972 61.300 -0.337 0.000 0.987 50 I CB 1.696 39.570 38.000 -0.209 0.000 1.236 50 I HN 0.452 nan 8.210 nan 0.000 0.453 51 F N 2.391 122.240 119.950 -0.169 0.000 2.495 51 F HA 0.695 5.222 4.527 0.000 0.000 0.327 51 F C -0.315 175.383 175.800 -0.171 0.000 1.103 51 F CA -0.904 56.990 58.000 -0.177 0.000 0.949 51 F CB 2.186 41.111 39.000 -0.126 0.000 1.142 51 F HN 0.117 nan 8.300 nan 0.000 0.457 52 V N 1.693 121.551 119.914 -0.093 0.000 2.444 52 V HA 0.250 4.370 4.120 0.000 0.000 0.294 52 V C -0.777 175.259 176.094 -0.097 0.000 1.022 52 V CA -0.878 61.358 62.300 -0.106 0.000 0.850 52 V CB 1.678 33.392 31.823 -0.182 0.000 0.992 52 V HN 0.683 nan 8.190 nan 0.000 0.426 53 D N 3.318 123.691 120.400 -0.045 0.000 2.348 53 D HA 0.250 4.890 4.640 0.000 0.000 0.253 53 D C 0.059 176.334 176.300 -0.042 0.000 1.161 53 D CA 0.231 54.208 54.000 -0.037 0.000 0.876 53 D CB 1.852 42.647 40.800 -0.008 0.000 1.160 53 D HN 0.271 nan 8.370 nan 0.000 0.459 54 V N 3.329 123.208 119.914 -0.057 0.000 3.070 54 V HA 0.033 4.153 4.120 0.000 0.000 0.345 54 V C 1.342 177.492 176.094 0.092 0.000 1.403 54 V CA 0.709 63.001 62.300 -0.014 0.000 1.155 54 V CB -0.171 31.534 31.823 -0.197 0.000 1.140 54 V HN 0.713 nan 8.190 nan 0.000 0.505 55 S N -0.083 115.660 115.700 0.072 0.000 2.453 55 S HA -0.097 4.373 4.470 0.000 0.000 0.231 55 S C 1.708 176.374 174.600 0.110 0.000 1.005 55 S CA 1.096 59.355 58.200 0.098 0.000 0.949 55 S CB -0.222 63.014 63.200 0.060 0.000 0.774 55 S HN 0.812 nan 8.310 nan 0.000 0.510 56 S N 0.595 116.354 115.700 0.098 0.000 2.597 56 S HA 0.322 4.792 4.470 0.000 0.000 0.224 56 S C 0.147 174.811 174.600 0.106 0.000 0.955 56 S CA -0.621 57.630 58.200 0.085 0.000 0.933 56 S CB -0.292 62.943 63.200 0.059 0.000 0.788 56 S HN 0.243 nan 8.310 nan 0.000 0.488 57 V N 2.773 122.788 119.914 0.169 0.000 2.348 57 V HA 0.435 4.555 4.120 0.000 0.000 0.270 57 V C -0.249 175.926 176.094 0.135 0.000 1.037 57 V CA -0.628 61.781 62.300 0.181 0.000 0.872 57 V CB 0.433 32.445 31.823 0.315 0.000 1.002 57 V HN 0.273 nan 8.190 nan 0.000 0.464 58 E N 7.035 127.269 120.200 0.057 0.000 2.314 58 E HA 0.407 4.757 4.350 0.000 0.000 0.262 58 E C -2.419 174.152 176.600 -0.048 0.000 1.093 58 E CA -2.017 54.390 56.400 0.011 0.000 0.908 58 E CB 0.260 29.963 29.700 0.006 0.000 1.091 58 E HN 0.411 nan 8.360 nan 0.000 0.425 59 P HA 0.107 nan 4.420 nan 0.000 0.271 59 P C 0.340 177.588 177.300 -0.086 0.000 1.216 59 P CA 0.288 63.312 63.100 -0.127 0.000 0.776 59 P CB 0.841 32.467 31.700 -0.124 0.000 0.881 60 G N 0.847 109.593 108.800 -0.091 0.000 2.176 60 G HA2 -0.156 3.804 3.960 0.000 0.000 0.232 60 G HA3 -0.156 3.804 3.960 0.000 0.000 0.232 60 G C -0.248 174.614 174.900 -0.063 0.000 0.986 60 G CA -0.175 44.880 45.100 -0.075 0.000 0.643 60 G HN 0.538 nan 8.290 nan 0.000 0.522 61 V N 1.066 120.950 119.914 -0.050 0.000 2.513 61 V HA 0.677 4.797 4.120 0.000 0.000 0.299 61 V C 0.246 176.342 176.094 0.004 0.000 1.035 61 V CA -0.580 61.707 62.300 -0.022 0.000 0.889 61 V CB 1.855 33.678 31.823 0.000 0.000 0.988 61 V HN 0.437 nan 8.190 nan 0.000 0.440 62 Q N 3.188 122.990 119.800 0.004 0.000 2.312 62 Q HA 0.635 4.975 4.340 0.000 0.000 0.263 62 Q C -1.808 174.208 176.000 0.027 0.000 0.995 62 Q CA -0.796 55.025 55.803 0.031 0.000 0.853 62 Q CB 2.068 30.800 28.738 -0.010 0.000 1.300 62 Q HN 0.648 nan 8.270 nan 0.000 0.448 63 L N 2.946 124.211 121.223 0.071 0.000 2.296 63 L HA 0.463 4.803 4.340 0.000 0.000 0.286 63 L C -0.897 176.024 176.870 0.086 0.000 1.023 63 L CA 0.115 54.998 54.840 0.071 0.000 0.812 63 L CB 2.046 44.160 42.059 0.092 0.000 1.223 63 L HN 0.633 nan 8.230 nan 0.000 0.421 64 T N 3.764 118.366 114.554 0.080 0.000 2.770 64 T HA 0.654 5.004 4.350 0.000 0.000 0.283 64 T C -0.610 174.163 174.700 0.123 0.000 0.988 64 T CA -0.419 61.774 62.100 0.154 0.000 0.957 64 T CB 1.449 70.405 68.868 0.147 0.000 0.930 64 T HN 0.248 nan 8.240 nan 0.000 0.443 65 V N 3.040 123.029 119.914 0.125 0.000 2.823 65 V HA 0.515 4.635 4.120 0.000 0.000 0.312 65 V C -0.162 175.997 176.094 0.108 0.000 1.072 65 V CA -1.056 61.291 62.300 0.078 0.000 0.937 65 V CB 2.432 34.262 31.823 0.011 0.000 1.013 65 V HN 0.723 nan 8.190 nan 0.000 0.430 66 K N 2.968 123.437 120.400 0.115 0.000 2.172 66 K HA 0.542 4.862 4.320 0.000 0.000 0.276 66 K C -1.854 174.894 176.600 0.247 0.000 1.013 66 K CA -0.318 56.065 56.287 0.160 0.000 0.913 66 K CB 0.999 33.573 32.500 0.125 0.000 1.055 66 K HN 0.466 nan 8.250 nan 0.000 0.461 67 F N 5.691 125.687 119.950 0.077 0.000 2.630 67 F HA 0.251 4.778 4.527 0.000 0.000 0.325 67 F C -0.303 175.624 175.800 0.212 0.000 1.184 67 F CA -0.914 57.135 58.000 0.082 0.000 1.011 67 F CB 0.513 39.484 39.000 -0.049 0.000 1.268 67 F HN 0.633 nan 8.300 nan 0.000 0.480 68 L N 6.145 127.222 121.223 -0.242 0.000 3.843 68 L HA -0.268 4.072 4.340 0.000 0.000 0.411 68 L C 1.139 177.952 176.870 -0.095 0.000 1.205 68 L CA 1.029 55.709 54.840 -0.266 0.000 0.945 68 L CB -1.819 39.969 42.059 -0.452 0.000 1.929 68 L HN 1.332 nan 8.230 nan 0.000 0.934 69 G N -1.008 107.789 108.800 -0.004 0.000 2.162 69 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 69 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 69 G C 0.251 175.172 174.900 0.035 0.000 0.976 69 G CA 0.943 46.048 45.100 0.010 0.000 0.655 69 G HN 0.474 nan 8.290 nan 0.000 0.533 70 K N 0.561 121.025 120.400 0.107 0.000 2.385 70 K HA 0.543 4.863 4.320 0.000 0.000 0.248 70 K C -2.746 174.006 176.600 0.253 0.000 0.955 70 K CA -2.099 54.273 56.287 0.142 0.000 0.816 70 K CB 3.090 35.619 32.500 0.048 0.000 1.250 70 K HN -0.003 nan 8.250 nan 0.000 0.434 71 P HA 0.261 nan 4.420 nan 0.000 0.278 71 P C -0.742 176.615 177.300 0.095 0.000 1.238 71 P CA -0.099 63.101 63.100 0.167 0.000 0.794 71 P CB 0.920 32.733 31.700 0.189 0.000 0.955 72 I N 2.930 123.541 120.570 0.069 0.000 2.466 72 I HA 0.307 4.477 4.170 0.000 0.000 0.289 72 I C -0.395 175.815 176.117 0.156 0.000 1.026 72 I CA -0.939 60.298 61.300 -0.105 0.000 1.078 72 I CB 1.297 39.125 38.000 -0.287 0.000 1.249 72 I HN 0.118 nan 8.210 nan 0.000 0.429 73 F N 6.830 126.716 119.950 -0.105 0.000 2.404 73 F HA 0.504 5.031 4.527 0.000 0.000 0.339 73 F C 0.288 176.068 175.800 -0.034 0.000 1.105 73 F CA -1.241 56.731 58.000 -0.046 0.000 1.087 73 F CB 1.019 39.966 39.000 -0.089 0.000 1.143 73 F HN 0.143 nan 8.300 nan 0.000 0.491 74 I N 4.025 124.731 120.570 0.226 0.000 2.493 74 I HA 0.311 4.481 4.170 0.000 0.000 0.279 74 I C -0.292 175.965 176.117 0.232 0.000 1.045 74 I CA -0.438 60.981 61.300 0.199 0.000 1.106 74 I CB 1.481 39.569 38.000 0.146 0.000 1.216 74 I HN 0.482 nan 8.210 nan 0.000 0.459 75 R N 5.658 126.304 120.500 0.243 0.000 2.460 75 R HA 0.501 4.841 4.340 0.000 0.000 0.303 75 R C -0.471 175.851 176.300 0.036 0.000 0.968 75 R CA -0.765 55.440 56.100 0.174 0.000 0.889 75 R CB 1.619 32.085 30.300 0.276 0.000 1.123 75 R HN 0.512 nan 8.270 nan 0.000 0.455 76 R N 4.567 124.983 120.500 -0.140 0.000 2.233 76 R HA 0.218 4.558 4.340 0.000 0.000 0.334 76 R C -0.425 175.706 176.300 -0.282 0.000 1.037 76 R CA -0.471 55.320 56.100 -0.514 0.000 0.920 76 R CB 0.523 30.436 30.300 -0.645 0.000 1.137 76 R HN 0.606 nan 8.270 nan 0.000 0.492 77 R N 1.312 121.676 120.500 -0.227 0.000 2.641 77 R HA 0.064 4.404 4.340 0.000 0.000 0.269 77 R C 0.704 176.927 176.300 -0.128 0.000 1.074 77 R CA 0.087 56.118 56.100 -0.115 0.000 1.133 77 R CB 0.639 30.914 30.300 -0.042 0.000 1.029 77 R HN 0.585 nan 8.270 nan 0.000 0.488 78 T N -1.994 112.510 114.554 -0.083 0.000 2.810 78 T HA 0.101 4.451 4.350 0.000 0.000 0.277 78 T C 1.098 175.767 174.700 -0.051 0.000 0.973 78 T CA -0.760 61.297 62.100 -0.071 0.000 0.949 78 T CB 0.967 69.800 68.868 -0.059 0.000 1.075 78 T HN 0.551 nan 8.240 nan 0.000 0.537 79 E N 0.260 120.435 120.200 -0.042 0.000 2.072 79 E HA -0.083 4.267 4.350 0.000 0.000 0.191 79 E C 2.507 179.097 176.600 -0.016 0.000 0.985 79 E CA 1.063 57.446 56.400 -0.027 0.000 0.801 79 E CB -0.458 29.228 29.700 -0.023 0.000 0.750 79 E HN 0.765 nan 8.360 nan 0.000 0.452 80 A N 2.108 124.916 122.820 -0.020 0.000 1.883 80 A HA -0.247 4.073 4.320 0.000 0.000 0.217 80 A C 1.780 179.363 177.584 -0.002 0.000 1.186 80 A CA 1.887 53.917 52.037 -0.012 0.000 0.624 80 A CB -0.461 18.527 19.000 -0.021 0.000 0.822 80 A HN 0.112 nan 8.150 nan 0.000 0.444 81 D N 0.092 120.487 120.400 -0.008 0.000 2.104 81 D HA -0.148 4.492 4.640 0.000 0.000 0.194 81 D C 1.884 178.206 176.300 0.035 0.000 0.994 81 D CA 1.537 55.546 54.000 0.014 0.000 0.830 81 D CB -0.398 40.406 40.800 0.006 0.000 0.959 81 D HN 0.564 nan 8.370 nan 0.000 0.452 82 I N 0.620 121.201 120.570 0.018 0.000 2.252 82 I HA -0.221 3.949 4.170 0.000 0.000 0.245 82 I C 2.413 178.548 176.117 0.031 0.000 1.102 82 I CA 0.844 62.159 61.300 0.026 0.000 1.385 82 I CB -0.146 37.858 38.000 0.006 0.000 1.064 82 I HN -0.106 nan 8.210 nan 0.000 0.414 83 E N 1.668 121.880 120.200 0.021 0.000 2.017 83 E HA -0.184 4.166 4.350 0.000 0.000 0.193 83 E C 2.177 178.799 176.600 0.036 0.000 0.997 83 E CA 1.562 57.976 56.400 0.023 0.000 0.804 83 E CB -0.395 29.313 29.700 0.014 0.000 0.757 83 E HN 0.362 nan 8.360 nan 0.000 0.448 84 L N -0.365 120.883 121.223 0.040 0.000 2.081 84 L HA -0.158 4.182 4.340 0.000 0.000 0.212 84 L C 2.447 179.365 176.870 0.080 0.000 1.080 84 L CA 1.317 56.192 54.840 0.058 0.000 0.754 84 L CB -0.832 41.263 42.059 0.060 0.000 0.893 84 L HN 0.311 nan 8.230 nan 0.000 0.433 85 G N -0.194 108.655 108.800 0.082 0.000 2.404 85 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 85 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 85 G C 1.736 176.682 174.900 0.076 0.000 1.174 85 G CA 0.285 45.441 45.100 0.095 0.000 0.780 85 G HN 0.289 nan 8.290 nan 0.000 0.537 86 R N 0.679 121.215 120.500 0.059 0.000 2.235 86 R HA -0.001 4.339 4.340 0.000 0.000 0.213 86 R C 2.671 178.999 176.300 0.046 0.000 1.059 86 R CA 1.075 57.204 56.100 0.049 0.000 0.997 86 R CB -0.082 30.241 30.300 0.039 0.000 0.884 86 R HN 0.482 nan 8.270 nan 0.000 0.462 87 S N -0.230 115.500 115.700 0.050 0.000 2.607 87 S HA 0.051 4.521 4.470 0.000 0.000 0.224 87 S C 0.679 175.311 174.600 0.053 0.000 0.969 87 S CA -0.315 57.913 58.200 0.046 0.000 0.927 87 S CB 0.150 63.376 63.200 0.044 0.000 0.772 87 S HN -0.098 nan 8.310 nan 0.000 0.533 88 V N 2.712 122.662 119.914 0.061 0.000 2.509 88 V HA 0.319 4.439 4.120 0.000 0.000 0.284 88 V C 0.080 176.203 176.094 0.048 0.000 1.047 88 V CA -0.761 61.577 62.300 0.063 0.000 0.952 88 V CB 1.465 33.335 31.823 0.078 0.000 0.988 88 V HN 0.460 nan 8.190 nan 0.000 0.469 89 Q N 2.570 122.395 119.800 0.042 0.000 2.261 89 Q HA 0.242 4.582 4.340 0.000 0.000 0.252 89 Q C 0.854 176.871 176.000 0.029 0.000 0.915 89 Q CA -0.673 55.150 55.803 0.033 0.000 0.915 89 Q CB 1.877 30.632 28.738 0.029 0.000 1.204 89 Q HN 0.625 nan 8.270 nan 0.000 0.421 90 L N 3.454 124.692 121.223 0.026 0.000 2.034 90 L HA -0.208 4.132 4.340 0.000 0.000 0.217 90 L C 1.923 178.803 176.870 0.016 0.000 1.077 90 L CA 2.618 57.471 54.840 0.022 0.000 0.769 90 L CB -0.835 41.236 42.059 0.020 0.000 0.890 90 L HN 0.947 nan 8.230 nan 0.000 0.435 91 G N -2.225 106.584 108.800 0.016 0.000 2.708 91 G HA2 -0.191 3.769 3.960 0.000 0.000 0.210 91 G HA3 -0.191 3.769 3.960 0.000 0.000 0.210 91 G C 1.328 176.235 174.900 0.011 0.000 1.141 91 G CA 0.472 45.579 45.100 0.012 0.000 0.788 91 G HN 0.577 nan 8.290 nan 0.000 0.531 92 Q N -0.758 119.052 119.800 0.015 0.000 2.356 92 Q HA 0.295 4.635 4.340 0.000 0.000 0.205 92 Q C 0.528 176.527 176.000 -0.002 0.000 0.901 92 Q CA -0.257 55.556 55.803 0.017 0.000 0.938 92 Q CB 0.424 29.183 28.738 0.035 0.000 1.081 92 Q HN 0.381 nan 8.270 nan 0.000 0.517 93 L N 0.003 121.222 121.223 -0.006 0.000 2.418 93 L HA 0.107 4.447 4.340 0.000 0.000 0.265 93 L C 1.346 178.195 176.870 -0.035 0.000 1.143 93 L CA -0.411 54.413 54.840 -0.027 0.000 0.809 93 L CB 0.935 42.988 42.059 -0.009 0.000 1.124 93 L HN -0.094 nan 8.230 nan 0.000 0.456 94 V N -0.325 119.553 119.914 -0.059 0.000 2.591 94 V HA -0.079 4.041 4.120 0.000 0.000 0.249 94 V C 0.181 176.256 176.094 -0.032 0.000 1.053 94 V CA 1.322 63.589 62.300 -0.055 0.000 1.068 94 V CB -0.360 31.410 31.823 -0.088 0.000 0.689 94 V HN 0.870 nan 8.190 nan 0.000 0.462 95 D N -0.827 119.560 120.400 -0.021 0.000 2.696 95 D HA 0.206 4.846 4.640 0.000 0.000 0.251 95 D C 0.724 177.029 176.300 0.007 0.000 1.188 95 D CA 0.231 54.229 54.000 -0.003 0.000 0.876 95 D CB 1.997 42.801 40.800 0.007 0.000 1.334 95 D HN 0.164 nan 8.370 nan 0.000 0.540 96 T N 0.724 115.283 114.554 0.009 0.000 3.081 96 T HA 0.108 4.458 4.350 0.000 0.000 0.250 96 T C 0.807 175.519 174.700 0.019 0.000 1.100 96 T CA -0.395 61.713 62.100 0.014 0.000 1.038 96 T CB -0.184 68.690 68.868 0.011 0.000 0.962 96 T HN 0.304 nan 8.240 nan 0.000 0.516 97 N N 0.991 119.703 118.700 0.020 0.000 2.529 97 N HA 0.365 5.105 4.740 0.000 0.000 0.278 97 N C 1.298 176.826 175.510 0.030 0.000 1.146 97 N CA 0.361 53.424 53.050 0.023 0.000 0.980 97 N CB 1.594 40.092 38.487 0.020 0.000 1.124 97 N HN 0.232 nan 8.380 nan 0.000 0.458 98 A N 3.778 126.616 122.820 0.031 0.000 2.067 98 A HA -0.062 4.258 4.320 0.000 0.000 0.219 98 A C 0.687 178.294 177.584 0.039 0.000 1.158 98 A CA 0.541 52.600 52.037 0.037 0.000 0.661 98 A CB -0.119 18.903 19.000 0.035 0.000 0.801 98 A HN 0.815 nan 8.150 nan 0.000 0.452 99 R N -0.579 119.943 120.500 0.036 0.000 3.416 99 R HA -0.161 4.179 4.340 0.000 0.000 0.263 99 R C -0.576 175.753 176.300 0.049 0.000 1.053 99 R CA 0.923 57.047 56.100 0.041 0.000 0.705 99 R CB -2.707 27.619 30.300 0.044 0.000 1.124 99 R HN 0.653 nan 8.270 nan 0.000 0.444 100 N N 0.020 118.746 118.700 0.043 0.000 2.479 100 N HA 0.393 5.133 4.740 0.000 0.000 0.261 100 N C 0.698 176.233 175.510 0.042 0.000 0.979 100 N CA 0.449 53.524 53.050 0.043 0.000 0.930 100 N CB 1.528 40.037 38.487 0.037 0.000 1.172 100 N HN 0.186 nan 8.380 nan 0.000 0.499 101 A N 3.621 126.471 122.820 0.050 0.000 2.172 101 A HA -0.068 4.252 4.320 0.000 0.000 0.216 101 A C 1.434 179.038 177.584 0.033 0.000 1.154 101 A CA 0.794 52.860 52.037 0.048 0.000 0.701 101 A CB -0.144 18.898 19.000 0.070 0.000 0.789 101 A HN 0.722 nan 8.150 nan 0.000 0.465 102 N N -0.098 118.618 118.700 0.026 0.000 2.463 102 N HA 0.102 4.842 4.740 0.000 0.000 0.181 102 N C 0.758 176.282 175.510 0.023 0.000 1.078 102 N CA 1.100 54.162 53.050 0.020 0.000 0.902 102 N CB 0.041 38.537 38.487 0.016 0.000 0.970 102 N HN 0.807 nan 8.380 nan 0.000 0.451 103 I N -2.973 117.613 120.570 0.026 0.000 3.516 103 I HA 0.422 4.592 4.170 0.000 0.000 0.302 103 I C -0.492 175.639 176.117 0.023 0.000 1.143 103 I CA -1.062 60.252 61.300 0.025 0.000 1.003 103 I CB 0.947 38.964 38.000 0.027 0.000 1.347 103 I HN -0.346 nan 8.210 nan 0.000 0.486 104 D N 1.046 121.459 120.400 0.021 0.000 2.472 104 D HA 0.217 4.857 4.640 0.000 0.000 0.237 104 D C 1.104 177.416 176.300 0.020 0.000 1.141 104 D CA 0.821 54.833 54.000 0.019 0.000 0.875 104 D CB 1.612 42.423 40.800 0.017 0.000 1.192 104 D HN 0.700 nan 8.370 nan 0.000 0.450 105 A N 3.078 125.909 122.820 0.018 0.000 2.070 105 A HA -0.009 4.311 4.320 0.000 0.000 0.220 105 A C 1.957 179.551 177.584 0.017 0.000 1.159 105 A CA 1.575 53.622 52.037 0.018 0.000 0.656 105 A CB -0.566 18.443 19.000 0.015 0.000 0.800 105 A HN 0.659 nan 8.150 nan 0.000 0.453 106 G N -0.955 107.855 108.800 0.016 0.000 2.777 106 G HA2 0.380 4.340 3.960 0.000 0.000 0.211 106 G HA3 0.380 4.340 3.960 0.000 0.000 0.211 106 G C 0.797 175.707 174.900 0.017 0.000 1.149 106 G CA 0.540 45.649 45.100 0.015 0.000 0.785 106 G HN 0.805 nan 8.290 nan 0.000 0.536 107 A N 0.394 123.226 122.820 0.020 0.000 2.615 107 A HA 0.248 4.568 4.320 0.000 0.000 0.230 107 A C 0.238 177.836 177.584 0.023 0.000 1.062 107 A CA 0.414 52.464 52.037 0.022 0.000 0.758 107 A CB 0.170 19.185 19.000 0.025 0.000 0.995 107 A HN 0.446 nan 8.150 nan 0.000 0.511 108 E N 0.330 120.545 120.200 0.024 0.000 2.242 108 E HA 0.446 4.796 4.350 0.000 0.000 0.275 108 E C 0.419 177.038 176.600 0.030 0.000 1.002 108 E CA -0.137 56.278 56.400 0.025 0.000 0.841 108 E CB 1.368 31.081 29.700 0.023 0.000 1.109 108 E HN 0.732 nan 8.360 nan 0.000 0.394 109 A N 2.456 125.295 122.820 0.031 0.000 2.253 109 A HA -0.017 4.303 4.320 0.000 0.000 0.225 109 A C 0.664 178.274 177.584 0.043 0.000 1.521 109 A CA 0.080 52.140 52.037 0.038 0.000 1.494 109 A CB -1.474 17.548 19.000 0.037 0.000 0.804 109 A HN 0.543 nan 8.150 nan 0.000 0.614 110 T N -3.249 111.329 114.554 0.041 0.000 2.913 110 T HA 0.142 4.492 4.350 0.000 0.000 0.297 110 T C 0.901 175.633 174.700 0.052 0.000 1.029 110 T CA 0.061 62.187 62.100 0.043 0.000 1.104 110 T CB 1.243 70.134 68.868 0.038 0.000 0.964 110 T HN 0.406 nan 8.240 nan 0.000 0.532 111 D N 1.075 121.509 120.400 0.058 0.000 2.190 111 D HA -0.193 4.447 4.640 0.000 0.000 0.200 111 D C 1.650 177.988 176.300 0.063 0.000 0.992 111 D CA 1.492 55.532 54.000 0.067 0.000 0.854 111 D CB 0.068 40.910 40.800 0.069 0.000 0.936 111 D HN 0.648 nan 8.370 nan 0.000 0.462 112 Q N 0.205 120.037 119.800 0.053 0.000 2.226 112 Q HA -0.026 4.314 4.340 0.000 0.000 0.204 112 Q C 1.495 177.527 176.000 0.054 0.000 0.975 112 Q CA 0.823 56.657 55.803 0.052 0.000 0.866 112 Q CB -0.201 28.562 28.738 0.042 0.000 0.915 112 Q HN 0.208 nan 8.270 nan 0.000 0.440 113 N N -0.280 118.450 118.700 0.051 0.000 2.383 113 N HA 0.021 4.761 4.740 0.000 0.000 0.192 113 N C 0.432 175.974 175.510 0.053 0.000 1.141 113 N CA 0.242 53.321 53.050 0.048 0.000 0.851 113 N CB 0.426 38.938 38.487 0.041 0.000 0.976 113 N HN 0.099 nan 8.380 nan 0.000 0.465 114 R N -0.639 119.898 120.500 0.062 0.000 2.404 114 R HA 0.161 4.501 4.340 0.000 0.000 0.237 114 R C 0.395 176.743 176.300 0.079 0.000 0.907 114 R CA 0.220 56.359 56.100 0.065 0.000 1.063 114 R CB 0.316 30.659 30.300 0.072 0.000 1.134 114 R HN 0.198 nan 8.270 nan 0.000 0.529 115 T N -2.987 111.622 114.554 0.092 0.000 2.949 115 T HA 0.459 4.809 4.350 0.000 0.000 0.287 115 T C 1.352 176.134 174.700 0.137 0.000 1.034 115 T CA -0.803 61.373 62.100 0.128 0.000 1.018 115 T CB 1.658 70.606 68.868 0.135 0.000 1.135 115 T HN -0.155 nan 8.240 nan 0.000 0.532 116 L N 0.168 121.512 121.223 0.203 0.000 2.209 116 L HA 0.185 4.525 4.340 0.000 0.000 0.207 116 L C 0.856 177.831 176.870 0.174 0.000 1.094 116 L CA 0.605 55.565 54.840 0.200 0.000 0.790 116 L CB -0.301 41.938 42.059 0.298 0.000 0.932 116 L HN 0.788 nan 8.230 nan 0.000 0.447 117 D N -1.367 119.151 120.400 0.197 0.000 2.326 117 D HA 0.085 4.725 4.640 0.000 0.000 0.251 117 D C 0.449 176.802 176.300 0.089 0.000 1.023 117 D CA -0.432 53.641 54.000 0.121 0.000 0.966 117 D CB 1.664 42.556 40.800 0.153 0.000 1.156 117 D HN -0.209 nan 8.370 nan 0.000 0.494 118 E N 0.265 120.497 120.200 0.053 0.000 2.107 118 E HA -0.012 4.338 4.350 0.000 0.000 0.191 118 E C 1.852 178.476 176.600 0.040 0.000 0.982 118 E CA 1.445 57.869 56.400 0.041 0.000 0.809 118 E CB -0.351 29.364 29.700 0.025 0.000 0.756 118 E HN 0.607 nan 8.360 nan 0.000 0.459 119 A N -0.125 122.720 122.820 0.041 0.000 2.168 119 A HA 0.158 4.478 4.320 0.000 0.000 0.215 119 A C 1.734 179.336 177.584 0.029 0.000 1.152 119 A CA 0.937 52.991 52.037 0.029 0.000 0.716 119 A CB -0.799 18.214 19.000 0.022 0.000 0.794 119 A HN 0.309 nan 8.150 nan 0.000 0.465 120 G N -0.423 108.411 108.800 0.056 0.000 2.249 120 G HA2 -0.332 3.628 3.960 0.000 0.000 0.273 120 G HA3 -0.332 3.628 3.960 0.000 0.000 0.273 120 G C 0.517 175.429 174.900 0.020 0.000 1.036 120 G CA 0.897 46.032 45.100 0.058 0.000 0.824 120 G HN 0.723 nan 8.290 nan 0.000 0.504 121 E N -1.549 118.635 120.200 -0.025 0.000 2.276 121 E HA 0.106 4.456 4.350 0.000 0.000 0.193 121 E C 0.500 176.882 176.600 -0.363 0.000 0.983 121 E CA -0.376 55.887 56.400 -0.228 0.000 0.861 121 E CB 0.194 29.682 29.700 -0.354 0.000 0.817 121 E HN 0.598 nan 8.360 nan 0.000 0.485 122 W N 1.804 123.171 121.300 0.112 0.000 2.317 122 W HA 0.316 4.976 4.660 0.000 0.000 0.327 122 W C -0.770 175.823 176.519 0.124 0.000 1.036 122 W CA -0.868 56.571 57.345 0.157 0.000 1.419 122 W CB 0.643 30.279 29.460 0.293 0.000 1.253 122 W HN 0.020 nan 8.180 nan 0.000 0.392 123 L N 5.497 126.875 121.223 0.259 0.000 2.257 123 L HA 0.620 4.960 4.340 0.000 0.000 0.290 123 L C -0.749 176.229 176.870 0.180 0.000 1.044 123 L CA -0.605 54.351 54.840 0.194 0.000 0.810 123 L CB 0.767 42.937 42.059 0.186 0.000 1.193 123 L HN 0.107 nan 8.230 nan 0.000 0.425 124 V N 7.412 127.387 119.914 0.102 0.000 2.443 124 V HA 0.637 4.757 4.120 0.000 0.000 0.293 124 V C 0.025 176.064 176.094 -0.091 0.000 1.021 124 V CA -0.406 61.898 62.300 0.007 0.000 0.848 124 V CB 1.307 33.103 31.823 -0.045 0.000 0.998 124 V HN 0.924 nan 8.190 nan 0.000 0.424 125 M N 2.182 121.691 119.600 -0.151 0.000 2.721 125 M HA 0.604 5.084 4.480 0.000 0.000 0.271 125 M C -1.955 174.142 176.300 -0.338 0.000 1.259 125 M CA -0.789 54.372 55.300 -0.232 0.000 0.835 125 M CB 2.039 34.518 32.600 -0.201 0.000 1.689 125 M HN 0.368 nan 8.290 nan 0.000 0.470 126 W N 1.013 122.144 121.300 -0.282 0.000 2.368 126 W HA 0.478 5.138 4.660 0.000 0.000 0.316 126 W C 1.137 177.249 176.519 -0.679 0.000 1.375 126 W CA -0.000 57.134 57.345 -0.351 0.000 1.261 126 W CB 0.878 30.195 29.460 -0.238 0.000 1.298 126 W HN 0.853 nan 8.180 nan 0.000 0.539 127 G N 3.197 111.512 108.800 -0.808 0.000 3.471 127 G HA2 0.255 4.215 3.960 0.000 0.000 0.254 127 G HA3 0.255 4.215 3.960 0.000 0.000 0.254 127 G C -0.644 173.850 174.900 -0.676 0.000 1.199 127 G CA -0.291 43.761 45.100 -1.747 0.000 1.683 127 G HN 0.284 nan 8.290 nan 0.000 0.625 128 V N 0.881 120.572 119.914 -0.371 0.000 2.304 128 V HA 0.157 4.277 4.120 0.000 0.000 0.278 128 V C 0.704 176.689 176.094 -0.181 0.000 1.018 128 V CA -1.507 60.669 62.300 -0.207 0.000 0.814 128 V CB 0.805 32.519 31.823 -0.181 0.000 1.021 128 V HN 0.385 nan 8.190 nan 0.000 0.440 129 C N 4.989 124.221 119.300 -0.114 0.000 2.502 129 C HA 0.028 4.488 4.460 0.000 0.000 0.404 129 C C 2.240 177.260 174.990 0.050 0.000 1.409 129 C CA 1.034 60.062 59.018 0.015 0.000 1.648 129 C CB 0.176 27.997 27.740 0.134 0.000 2.571 129 C HN 1.070 nan 8.230 nan 0.000 0.601 130 T N 1.903 116.539 114.554 0.137 0.000 3.148 130 T HA -0.052 4.298 4.350 0.000 0.000 0.253 130 T C 1.421 176.193 174.700 0.120 0.000 1.134 130 T CA 1.504 63.657 62.100 0.089 0.000 1.051 130 T CB -0.477 68.455 68.868 0.106 0.000 0.959 130 T HN 0.948 nan 8.240 nan 0.000 0.525 131 H N 1.198 120.299 119.070 0.052 0.000 2.320 131 H HA 0.245 4.801 4.556 0.000 0.000 0.312 131 H C 0.909 176.229 175.328 -0.014 0.000 1.051 131 H CA 0.872 56.927 56.048 0.012 0.000 1.339 131 H CB 0.010 29.791 29.762 0.033 0.000 1.437 131 H HN 0.311 nan 8.280 nan 0.000 0.538 132 L N 0.062 121.152 121.223 -0.222 0.000 3.267 132 L HA 0.260 4.600 4.340 0.000 0.000 0.289 132 L C 0.996 177.812 176.870 -0.090 0.000 1.260 132 L CA 0.465 55.144 54.840 -0.267 0.000 1.034 132 L CB 1.606 43.402 42.059 -0.440 0.000 1.413 132 L HN 0.834 nan 8.230 nan 0.000 0.594 133 G N -0.803 107.969 108.800 -0.045 0.000 2.258 133 G HA2 -0.264 3.696 3.960 0.000 0.000 0.233 133 G HA3 -0.264 3.696 3.960 0.000 0.000 0.233 133 G C 0.539 175.424 174.900 -0.025 0.000 1.006 133 G CA -0.045 45.025 45.100 -0.051 0.000 0.620 133 G HN 0.304 nan 8.290 nan 0.000 0.511 134 c N 1.002 119.611 118.600 0.014 0.000 2.775 134 c HA 0.551 5.121 4.570 0.000 0.000 0.391 134 c C 1.569 175.670 174.090 0.018 0.000 1.295 134 c CA 0.877 57.217 56.329 0.019 0.000 2.119 134 c CB 1.087 43.610 42.510 0.022 0.000 2.705 134 c HN 0.716 nan 8.230 nan 0.000 0.710 135 S N 2.030 117.762 115.700 0.055 0.000 2.422 135 S HA 0.419 4.889 4.470 0.000 0.000 0.298 135 S C -2.455 172.267 174.600 0.203 0.000 1.118 135 S CA -0.994 57.272 58.200 0.111 0.000 1.083 135 S CB 0.306 63.620 63.200 0.190 0.000 0.971 135 S HN 0.524 nan 8.310 nan 0.000 0.478 136 P HA 0.232 nan 4.420 nan 0.000 0.271 136 P C -0.642 176.954 177.300 0.493 0.000 1.216 136 P CA -0.245 63.047 63.100 0.319 0.000 0.776 136 P CB 0.350 32.218 31.700 0.280 0.000 0.881 137 I N 1.662 122.448 120.570 0.360 0.000 2.496 137 I HA 0.270 4.440 4.170 0.000 0.000 0.285 137 I C 1.429 177.694 176.117 0.248 0.000 1.080 137 I CA 0.399 61.861 61.300 0.270 0.000 1.404 137 I CB 0.661 38.785 38.000 0.206 0.000 1.403 137 I HN 0.446 nan 8.210 nan 0.000 0.539 138 G N 2.822 111.637 108.800 0.025 0.000 2.940 138 G HA2 0.511 4.471 3.960 0.000 0.000 0.164 138 G HA3 0.511 4.471 3.960 0.000 0.000 0.164 138 G C 0.616 175.289 174.900 -0.377 0.000 1.326 138 G CA -0.300 44.507 45.100 -0.490 0.000 1.020 138 G HN 1.022 nan 8.290 nan 0.000 0.586 139 G N -2.070 106.480 108.800 -0.416 0.000 2.225 139 G HA2 0.099 4.059 3.960 0.000 0.000 0.264 139 G HA3 0.099 4.059 3.960 0.000 0.000 0.264 139 G C 0.413 175.145 174.900 -0.279 0.000 1.060 139 G CA 0.538 45.478 45.100 -0.265 0.000 0.833 139 G HN 1.891 nan 8.290 nan 0.000 0.498 140 V N -1.716 117.939 119.914 -0.431 0.000 6.104 140 V HA -0.227 3.893 4.120 0.000 0.000 0.260 140 V C 0.924 176.907 176.094 -0.185 0.000 0.610 140 V CA 1.501 63.614 62.300 -0.312 0.000 0.645 140 V CB -2.021 29.686 31.823 -0.194 0.000 0.494 140 V HN 1.293 nan 8.190 nan 0.000 0.545 141 S N 0.907 116.507 115.700 -0.166 0.000 2.621 141 S HA 0.946 5.416 4.470 0.000 0.000 0.302 141 S C 0.579 175.246 174.600 0.112 0.000 1.093 141 S CA 0.201 58.388 58.200 -0.022 0.000 1.017 141 S CB 2.002 65.225 63.200 0.038 0.000 1.077 141 S HN 2.285 nan 8.310 nan 0.000 0.517 142 G N 1.318 110.170 108.800 0.086 0.000 2.685 142 G HA2 -0.138 3.822 3.960 0.000 0.000 0.387 142 G HA3 -0.138 3.822 3.960 0.000 0.000 0.387 142 G C -0.599 174.457 174.900 0.261 0.000 1.324 142 G CA -0.349 44.907 45.100 0.259 0.000 0.878 142 G HN 0.619 nan 8.290 nan 0.000 0.527 143 D N -0.381 120.276 120.400 0.428 0.000 2.363 143 D HA 0.166 4.806 4.640 0.000 0.000 0.226 143 D C 1.200 177.237 176.300 -0.437 0.000 1.020 143 D CA 0.937 54.871 54.000 -0.111 0.000 0.892 143 D CB -0.048 40.518 40.800 -0.390 0.000 0.900 143 D HN 0.269 nan 8.370 nan 0.000 0.531 144 F N -0.657 119.375 119.950 0.137 0.000 2.791 144 F HA 0.314 4.841 4.527 0.000 0.000 0.316 144 F C 1.525 177.384 175.800 0.098 0.000 1.134 144 F CA -0.533 57.531 58.000 0.107 0.000 1.222 144 F CB 0.671 39.753 39.000 0.135 0.000 1.034 144 F HN -0.099 nan 8.300 nan 0.000 0.516 145 G N 0.651 109.538 108.800 0.144 0.000 2.225 145 G HA2 -0.201 3.759 3.960 0.000 0.000 0.267 145 G HA3 -0.201 3.759 3.960 0.000 0.000 0.267 145 G C 0.840 175.757 174.900 0.028 0.000 1.024 145 G CA 0.387 45.520 45.100 0.056 0.000 0.784 145 G HN 0.752 nan 8.290 nan 0.000 0.507 146 G N -1.500 107.371 108.800 0.119 0.000 2.667 146 G HA2 0.537 4.497 3.960 0.000 0.000 0.209 146 G HA3 0.537 4.497 3.960 0.000 0.000 0.209 146 G C -0.022 174.734 174.900 -0.240 0.000 1.963 146 G CA -0.052 45.076 45.100 0.047 0.000 0.728 146 G HN 0.341 nan 8.290 nan 0.000 0.807 147 W N -0.782 120.702 121.300 0.307 0.000 2.864 147 W HA 0.663 5.323 4.660 0.000 0.000 0.343 147 W C -1.725 175.031 176.519 0.396 0.000 1.109 147 W CA -0.802 56.722 57.345 0.300 0.000 1.192 147 W CB 2.189 31.806 29.460 0.262 0.000 1.426 147 W HN 0.179 nan 8.180 nan 0.000 0.529 148 F N 2.426 122.573 119.950 0.327 0.000 2.518 148 F HA 0.453 4.980 4.527 0.000 0.000 0.323 148 F C -0.768 175.134 175.800 0.170 0.000 1.129 148 F CA -1.203 56.874 58.000 0.129 0.000 0.920 148 F CB 0.796 39.777 39.000 -0.031 0.000 1.160 148 F HN 0.180 nan 8.300 nan 0.000 0.440 149 C N 10.052 129.000 119.300 -0.585 0.000 2.281 149 C HA 0.427 4.887 4.460 0.000 0.000 0.336 149 C C -1.038 173.430 174.990 -0.870 0.000 1.217 149 C CA -1.668 57.099 59.018 -0.419 0.000 1.730 149 C CB 0.181 27.877 27.740 -0.074 0.000 2.338 149 C HN 0.748 nan 8.230 nan 0.000 0.521 150 P HA 0.007 nan 4.420 nan 0.000 0.233 150 P C 1.385 178.552 177.300 -0.223 0.000 1.167 150 P CA 0.979 63.896 63.100 -0.305 0.000 0.770 150 P CB -0.066 31.619 31.700 -0.024 0.000 0.837 151 c N -0.850 117.600 118.600 -0.250 0.000 2.453 151 c HA -0.052 4.518 4.570 0.000 0.000 0.277 151 c C 1.853 175.506 174.090 -0.728 0.000 1.262 151 c CA 1.179 57.260 56.329 -0.413 0.000 1.718 151 c CB -1.925 40.408 42.510 -0.294 0.000 2.031 151 c HN 0.401 nan 8.230 nan 0.000 0.480 152 H N -2.000 117.070 119.070 -0.000 0.000 3.297 152 H HA 0.355 4.911 4.556 0.000 0.000 0.254 152 H C 1.144 176.455 175.328 -0.029 0.000 1.192 152 H CA 0.624 56.683 56.048 0.019 0.000 1.058 152 H CB 0.053 29.863 29.762 0.081 0.000 1.777 152 H HN 0.361 nan 8.280 nan 0.000 0.696 153 G N 0.898 109.658 108.800 -0.068 0.000 2.165 153 G HA2 -0.279 3.681 3.960 0.000 0.000 0.226 153 G HA3 -0.279 3.681 3.960 0.000 0.000 0.226 153 G C -0.111 174.814 174.900 0.042 0.000 1.035 153 G CA 0.167 45.266 45.100 -0.002 0.000 0.744 153 G HN 0.294 nan 8.290 nan 0.000 0.501 154 S N 0.603 116.233 115.700 -0.117 0.000 2.537 154 S HA 0.576 5.046 4.470 0.000 0.000 0.275 154 S C 0.131 174.710 174.600 -0.035 0.000 1.272 154 S CA -0.416 57.754 58.200 -0.050 0.000 1.050 154 S CB 0.586 63.734 63.200 -0.086 0.000 0.961 154 S HN 0.425 nan 8.310 nan 0.000 0.496 155 H N 1.684 120.735 119.070 -0.032 0.000 2.495 155 H HA 0.384 4.940 4.556 0.000 0.000 0.348 155 H C -1.298 173.959 175.328 -0.119 0.000 1.113 155 H CA -0.347 55.813 56.048 0.186 0.000 1.195 155 H CB 1.279 31.269 29.762 0.380 0.000 1.521 155 H HN 0.524 nan 8.280 nan 0.000 0.509 156 Y N 1.085 121.610 120.300 0.374 0.000 2.485 156 Y HA 0.091 4.641 4.550 0.000 0.000 0.345 156 Y C 0.436 176.566 175.900 0.384 0.000 0.998 156 Y CA -0.989 57.285 58.100 0.291 0.000 1.059 156 Y CB 1.310 39.958 38.460 0.313 0.000 1.234 156 Y HN 0.696 nan 8.280 nan 0.000 0.461 157 D N -1.049 119.600 120.400 0.414 0.000 2.447 157 D HA 0.088 4.728 4.640 0.000 0.000 0.265 157 D C 0.975 177.562 176.300 0.479 0.000 1.250 157 D CA -0.288 53.955 54.000 0.406 0.000 1.046 157 D CB 0.309 41.270 40.800 0.268 0.000 1.095 157 D HN 0.399 nan 8.370 nan 0.000 0.555 158 S N -2.168 113.743 115.700 0.352 0.000 2.595 158 S HA 0.082 4.552 4.470 0.000 0.000 0.235 158 S C 1.288 176.122 174.600 0.390 0.000 0.974 158 S CA 0.253 58.664 58.200 0.352 0.000 0.942 158 S CB -0.647 62.660 63.200 0.178 0.000 0.766 158 S HN 0.664 nan 8.310 nan 0.000 0.536 159 A N 0.120 123.138 122.820 0.329 0.000 2.469 159 A HA 0.688 5.008 4.320 0.000 0.000 0.245 159 A C 1.410 179.103 177.584 0.183 0.000 1.221 159 A CA 0.101 52.274 52.037 0.226 0.000 0.946 159 A CB -0.397 18.696 19.000 0.155 0.000 1.049 159 A HN 1.417 nan 8.150 nan 0.000 0.529 160 G N 0.107 109.064 108.800 0.262 0.000 2.160 160 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 160 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 160 G C 0.092 175.135 174.900 0.238 0.000 1.022 160 G CA 0.221 45.381 45.100 0.100 0.000 0.741 160 G HN 0.617 nan 8.290 nan 0.000 0.508 161 R N -0.687 119.978 120.500 0.274 0.000 2.404 161 R HA 0.591 4.931 4.340 0.000 0.000 0.291 161 R C 0.340 176.739 176.300 0.165 0.000 1.025 161 R CA -0.994 55.229 56.100 0.206 0.000 0.991 161 R CB 1.301 31.663 30.300 0.102 0.000 1.053 161 R HN 0.243 nan 8.270 nan 0.000 0.479 162 I N 2.505 123.096 120.570 0.035 0.000 2.556 162 I HA 0.012 4.182 4.170 0.000 0.000 0.284 162 I C 0.482 176.419 176.117 -0.299 0.000 1.114 162 I CA 0.416 61.521 61.300 -0.324 0.000 1.418 162 I CB 0.500 38.328 38.000 -0.287 0.000 1.394 162 I HN 0.577 nan 8.210 nan 0.000 0.552 163 R N 5.911 126.145 120.500 -0.444 0.000 2.517 163 R HA 0.325 4.665 4.340 0.000 0.000 0.265 163 R C -0.173 175.861 176.300 -0.444 0.000 0.921 163 R CA -0.107 55.632 56.100 -0.602 0.000 1.054 163 R CB 0.082 29.529 30.300 -1.421 0.000 1.340 163 R HN 0.609 nan 8.270 nan 0.000 0.551 164 K N -0.338 119.898 120.400 -0.272 0.000 2.589 164 K HA 0.402 4.722 4.320 0.000 0.000 0.265 164 K C -0.975 175.621 176.600 -0.007 0.000 0.935 164 K CA 0.296 56.529 56.287 -0.090 0.000 0.850 164 K CB 1.726 34.214 32.500 -0.021 0.000 1.372 164 K HN 0.171 nan 8.250 nan 0.000 0.420 165 G N 2.760 111.558 108.800 -0.004 0.000 2.409 165 G HA2 -0.090 3.870 3.960 0.000 0.000 0.421 165 G HA3 -0.090 3.870 3.960 0.000 0.000 0.421 165 G C -2.340 172.490 174.900 -0.117 0.000 1.259 165 G CA -0.271 44.817 45.100 -0.019 0.000 1.011 165 G HN 0.437 nan 8.290 nan 0.000 0.497 166 P HA 0.372 nan 4.420 nan 0.000 0.245 166 P C 0.930 178.073 177.300 -0.261 0.000 1.203 166 P CA 1.197 64.096 63.100 -0.334 0.000 0.792 166 P CB 0.113 31.414 31.700 -0.665 0.000 0.997 167 A N 3.119 125.830 122.820 -0.181 0.000 2.520 167 A HA 0.205 4.526 4.320 0.000 0.000 0.245 167 A C -0.897 176.673 177.584 -0.022 0.000 1.072 167 A CA -0.762 51.271 52.037 -0.006 0.000 0.761 167 A CB -0.199 18.827 19.000 0.044 0.000 1.004 167 A HN 0.121 nan 8.150 nan 0.000 0.499 168 P HA 0.041 nan 4.420 nan 0.000 0.230 168 P C 0.095 177.403 177.300 0.014 0.000 1.168 168 P CA 0.903 64.008 63.100 0.008 0.000 0.793 168 P CB 0.485 32.197 31.700 0.020 0.000 0.851 169 E N -0.601 119.628 120.200 0.049 0.000 2.450 169 E HA 0.323 4.673 4.350 0.000 0.000 0.272 169 E C -0.496 176.190 176.600 0.142 0.000 0.967 169 E CA -1.054 55.385 56.400 0.065 0.000 0.818 169 E CB 0.738 30.468 29.700 0.050 0.000 1.401 169 E HN -0.102 nan 8.360 nan 0.000 0.450 170 N N 0.899 119.673 118.700 0.122 0.000 2.530 170 N HA 0.191 4.931 4.740 0.000 0.000 0.277 170 N C -0.300 175.278 175.510 0.114 0.000 1.168 170 N CA -0.144 53.008 53.050 0.171 0.000 0.979 170 N CB 0.523 39.072 38.487 0.103 0.000 1.141 170 N HN 0.332 nan 8.380 nan 0.000 0.459 171 L N 2.667 123.913 121.223 0.039 0.000 2.601 171 L HA 0.053 4.393 4.340 0.000 0.000 0.277 171 L C -1.838 175.017 176.870 -0.025 0.000 1.219 171 L CA -1.129 53.639 54.840 -0.120 0.000 0.915 171 L CB -0.351 41.482 42.059 -0.377 0.000 1.160 171 L HN 0.231 nan 8.230 nan 0.000 0.494 172 P HA 0.170 nan 4.420 nan 0.000 0.272 172 P C -0.594 176.803 177.300 0.162 0.000 1.223 172 P CA 0.001 63.180 63.100 0.130 0.000 0.784 172 P CB 0.658 32.463 31.700 0.176 0.000 0.923 173 I N 3.789 124.424 120.570 0.108 0.000 2.362 173 I HA 0.342 4.512 4.170 0.000 0.000 0.289 173 I C -1.985 174.158 176.117 0.045 0.000 0.994 173 I CA -2.558 58.752 61.300 0.017 0.000 1.158 173 I CB 2.065 40.068 38.000 0.005 0.000 1.315 173 I HN 0.213 nan 8.210 nan 0.000 0.451 174 P HA 0.222 nan 4.420 nan 0.000 0.278 174 P C -0.560 176.714 177.300 -0.044 0.000 1.266 174 P CA -0.599 62.501 63.100 0.000 0.000 0.807 174 P CB 1.087 32.629 31.700 -0.264 0.000 1.094 175 L N 0.416 121.642 121.223 0.005 0.000 2.584 175 L HA 0.290 4.630 4.340 0.000 0.000 0.272 175 L C 0.731 177.525 176.870 -0.126 0.000 1.195 175 L CA 0.513 55.333 54.840 -0.034 0.000 0.920 175 L CB -0.517 41.538 42.059 -0.007 0.000 1.173 175 L HN 0.524 nan 8.230 nan 0.000 0.489 176 A N 5.280 128.023 122.820 -0.129 0.000 2.566 176 A HA 0.773 5.093 4.320 0.000 0.000 0.297 176 A C -1.193 176.311 177.584 -0.134 0.000 1.059 176 A CA -0.793 51.125 52.037 -0.198 0.000 0.691 176 A CB 1.782 20.646 19.000 -0.227 0.000 1.282 176 A HN 0.668 nan 8.150 nan 0.000 0.401 177 K N 1.118 121.415 120.400 -0.172 0.000 2.569 177 K HA 0.551 4.871 4.320 0.000 0.000 0.259 177 K C -1.810 174.725 176.600 -0.108 0.000 0.932 177 K CA -0.705 55.541 56.287 -0.069 0.000 0.833 177 K CB 0.973 33.455 32.500 -0.029 0.000 1.340 177 K HN 0.290 nan 8.250 nan 0.000 0.429 178 F N 2.886 122.754 119.950 -0.136 0.000 2.541 178 F HA 0.093 4.620 4.527 0.000 0.000 0.378 178 F C 1.422 177.170 175.800 -0.086 0.000 1.068 178 F CA -0.504 57.405 58.000 -0.153 0.000 1.199 178 F CB 0.510 39.399 39.000 -0.185 0.000 1.091 178 F HN 0.538 nan 8.300 nan 0.000 0.555 179 I N 2.425 123.027 120.570 0.053 0.000 3.578 179 I HA -0.008 4.162 4.170 0.000 0.000 0.295 179 I C 0.239 176.404 176.117 0.079 0.000 1.280 179 I CA 0.909 62.255 61.300 0.076 0.000 1.347 179 I CB -1.560 36.520 38.000 0.133 0.000 1.051 179 I HN 0.754 nan 8.210 nan 0.000 0.460 180 D N -3.119 117.344 120.400 0.105 0.000 2.918 180 D HA -0.069 4.571 4.640 0.000 0.000 0.342 180 D C 0.729 177.098 176.300 0.115 0.000 1.403 180 D CA -0.421 53.627 54.000 0.079 0.000 0.776 180 D CB 0.712 41.537 40.800 0.041 0.000 1.365 180 D HN -0.267 nan 8.370 nan 0.000 0.468 181 E N -0.415 119.819 120.200 0.057 0.000 2.113 181 E HA -0.218 4.132 4.350 0.000 0.000 0.210 181 E C 1.111 177.764 176.600 0.089 0.000 1.040 181 E CA 2.830 59.255 56.400 0.041 0.000 0.847 181 E CB -0.476 29.238 29.700 0.023 0.000 0.755 181 E HN 0.483 nan 8.360 nan 0.000 0.459 182 T N -0.724 113.880 114.554 0.083 0.000 3.337 182 T HA 0.271 4.622 4.350 0.000 0.000 0.299 182 T C -0.937 173.750 174.700 -0.021 0.000 0.998 182 T CA 0.002 62.139 62.100 0.062 0.000 0.948 182 T CB -0.064 68.830 68.868 0.043 0.000 1.170 182 T HN 0.038 nan 8.240 nan 0.000 0.508 183 T N 2.023 116.558 114.554 -0.031 0.000 2.879 183 T HA 0.603 4.953 4.350 0.000 0.000 0.290 183 T C -0.683 173.837 174.700 -0.299 0.000 0.993 183 T CA -0.413 61.613 62.100 -0.123 0.000 0.975 183 T CB 1.356 70.222 68.868 -0.004 0.000 0.981 183 T HN 0.234 nan 8.240 nan 0.000 0.439 184 I N 2.759 123.048 120.570 -0.468 0.000 2.412 184 I HA 0.411 4.581 4.170 0.000 0.000 0.296 184 I C 0.165 176.022 176.117 -0.434 0.000 0.987 184 I CA -0.823 60.107 61.300 -0.616 0.000 1.180 184 I CB 1.968 39.474 38.000 -0.823 0.000 1.340 184 I HN 0.461 nan 8.210 nan 0.000 0.455 185 Q N 7.125 126.662 119.800 -0.439 0.000 2.372 185 Q HA 0.498 4.838 4.340 0.000 0.000 0.259 185 Q C -1.621 174.027 176.000 -0.586 0.000 0.993 185 Q CA -0.642 54.772 55.803 -0.647 0.000 0.854 185 Q CB 1.175 29.557 28.738 -0.594 0.000 1.231 185 Q HN 0.618 nan 8.270 nan 0.000 0.462 186 L N 3.735 124.532 121.223 -0.710 0.000 2.350 186 L HA 0.648 4.988 4.340 0.000 0.000 0.275 186 L C 0.845 177.333 176.870 -0.637 0.000 1.099 186 L CA 0.174 54.578 54.840 -0.727 0.000 0.808 186 L CB 0.960 42.375 42.059 -1.073 0.000 1.149 186 L HN 1.008 nan 8.230 nan 0.000 0.442 187 G N 0.000 108.618 108.800 -0.303 0.000 5.446 187 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 187 G CA 0.000 45.101 45.100 0.002 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925