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 1m9x_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.121 176.094 0.044 0.000 1.182 2 V CA 0.000 62.322 62.300 0.037 0.000 1.235 2 V CB 0.000 31.840 31.823 0.027 0.000 1.184 3 N N 3.975 122.710 118.700 0.057 0.000 2.525 3 N HA 0.464 5.204 4.740 -0.000 0.000 0.271 3 N C -2.429 173.105 175.510 0.040 0.000 1.194 3 N CA -1.044 52.043 53.050 0.061 0.000 0.964 3 N CB 1.324 39.865 38.487 0.090 0.000 1.126 3 N HN 0.458 nan 8.380 nan 0.000 0.452 4 P HA 0.090 nan 4.420 nan 0.000 0.267 4 P C -0.565 176.758 177.300 0.037 0.000 1.200 4 P CA 0.158 63.283 63.100 0.042 0.000 0.772 4 P CB 0.463 32.194 31.700 0.051 0.000 0.855 5 T N 1.504 116.090 114.554 0.053 0.000 2.848 5 T HA 0.467 4.816 4.350 -0.000 0.000 0.285 5 T C -0.488 174.280 174.700 0.115 0.000 0.995 5 T CA -0.401 61.737 62.100 0.064 0.000 0.970 5 T CB 1.163 70.059 68.868 0.047 0.000 0.976 5 T HN 0.043 nan 8.240 nan 0.000 0.441 6 V N 4.015 124.024 119.914 0.157 0.000 2.864 6 V HA 0.777 4.897 4.120 -0.000 0.000 0.314 6 V C -0.977 175.239 176.094 0.204 0.000 1.073 6 V CA -0.990 61.413 62.300 0.172 0.000 0.956 6 V CB 1.749 33.702 31.823 0.217 0.000 1.023 6 V HN 0.865 nan 8.190 nan 0.000 0.435 7 F N 2.298 122.316 119.950 0.113 0.000 2.561 7 F HA 0.906 5.432 4.527 -0.000 0.000 0.321 7 F C -1.633 174.371 175.800 0.340 0.000 1.065 7 F CA -1.170 56.879 58.000 0.083 0.000 0.934 7 F CB 1.501 40.535 39.000 0.057 0.000 1.215 7 F HN 0.218 nan 8.300 nan 0.000 0.471 8 F N 1.287 121.416 119.950 0.299 0.000 2.520 8 F HA 0.389 4.916 4.527 -0.000 0.000 0.322 8 F C -0.575 175.427 175.800 0.336 0.000 1.103 8 F CA -1.589 56.568 58.000 0.260 0.000 0.926 8 F CB 1.629 40.840 39.000 0.352 0.000 1.154 8 F HN 0.452 nan 8.300 nan 0.000 0.453 9 D N 3.748 124.443 120.400 0.492 0.000 2.317 9 D HA 0.312 4.952 4.640 -0.000 0.000 0.234 9 D C -0.020 176.426 176.300 0.243 0.000 1.112 9 D CA -0.062 54.132 54.000 0.324 0.000 0.840 9 D CB 1.525 42.489 40.800 0.275 0.000 1.078 9 D HN 0.084 nan 8.370 nan 0.000 0.486 10 I N 1.759 122.457 120.570 0.213 0.000 2.440 10 I HA 0.497 4.666 4.170 -0.000 0.000 0.294 10 I C 0.584 176.767 176.117 0.110 0.000 0.995 10 I CA -0.869 60.537 61.300 0.177 0.000 1.306 10 I CB 0.989 39.087 38.000 0.164 0.000 1.407 10 I HN 0.264 nan 8.210 nan 0.000 0.501 11 A N 6.039 128.908 122.820 0.082 0.000 2.423 11 A HA 0.832 5.152 4.320 -0.000 0.000 0.304 11 A C -1.152 176.424 177.584 -0.013 0.000 1.104 11 A CA -0.519 51.541 52.037 0.038 0.000 0.757 11 A CB 1.853 20.874 19.000 0.035 0.000 1.313 11 A HN 0.375 nan 8.150 nan 0.000 0.423 12 V N 2.074 121.948 119.914 -0.066 0.000 2.443 12 V HA 0.342 4.462 4.120 -0.000 0.000 0.293 12 V C -0.698 175.304 176.094 -0.153 0.000 1.021 12 V CA -0.366 61.814 62.300 -0.200 0.000 0.848 12 V CB 1.166 32.797 31.823 -0.320 0.000 0.998 12 V HN 0.994 nan 8.190 nan 0.000 0.424 13 D N 4.562 124.876 120.400 -0.142 0.000 2.702 13 D HA -0.208 4.432 4.640 -0.000 0.000 0.233 13 D C 1.366 177.638 176.300 -0.046 0.000 1.164 13 D CA 1.909 55.858 54.000 -0.084 0.000 0.638 13 D CB -0.889 39.861 40.800 -0.083 0.000 1.041 13 D HN 1.406 nan 8.370 nan 0.000 0.422 14 G N -0.546 108.235 108.800 -0.032 0.000 2.176 14 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 14 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 14 G C 0.040 174.937 174.900 -0.004 0.000 0.979 14 G CA 0.415 45.508 45.100 -0.012 0.000 0.641 14 G HN 0.505 nan 8.290 nan 0.000 0.530 15 E N 1.274 121.468 120.200 -0.010 0.000 2.191 15 E HA 0.464 4.814 4.350 -0.000 0.000 0.274 15 E C -2.595 174.013 176.600 0.014 0.000 0.948 15 E CA -2.251 54.151 56.400 0.004 0.000 0.802 15 E CB 1.704 31.407 29.700 0.004 0.000 1.137 15 E HN 0.103 nan 8.360 nan 0.000 0.397 16 P HA -0.069 nan 4.420 nan 0.000 0.267 16 P C -0.298 177.028 177.300 0.043 0.000 1.200 16 P CA 0.054 63.177 63.100 0.039 0.000 0.772 16 P CB 0.662 32.384 31.700 0.037 0.000 0.855 17 L N 1.770 123.027 121.223 0.056 0.000 2.614 17 L HA 0.625 4.964 4.340 -0.000 0.000 0.185 17 L C 0.696 177.602 176.870 0.061 0.000 1.098 17 L CA 1.575 56.455 54.840 0.066 0.000 0.852 17 L CB -0.193 41.916 42.059 0.083 0.000 1.213 17 L HN 0.651 nan 8.230 nan 0.000 0.491 18 G N -0.388 108.453 108.800 0.069 0.000 2.336 18 G HA2 0.200 4.160 3.960 -0.000 0.000 0.300 18 G HA3 0.200 4.160 3.960 -0.000 0.000 0.300 18 G C -1.674 173.275 174.900 0.081 0.000 1.375 18 G CA -0.709 44.425 45.100 0.057 0.000 0.885 18 G HN 0.230 nan 8.290 nan 0.000 0.599 19 R N -0.487 120.048 120.500 0.059 0.000 2.349 19 R HA 0.705 5.045 4.340 -0.000 0.000 0.299 19 R C -0.628 175.686 176.300 0.024 0.000 1.027 19 R CA -0.439 55.711 56.100 0.083 0.000 0.958 19 R CB 1.417 31.731 30.300 0.024 0.000 1.047 19 R HN 0.433 nan 8.270 nan 0.000 0.468 20 V N 3.315 123.243 119.914 0.022 0.000 2.680 20 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 20 V C -0.520 175.343 176.094 -0.385 0.000 1.052 20 V CA -0.691 61.490 62.300 -0.197 0.000 0.908 20 V CB 1.901 33.577 31.823 -0.245 0.000 1.001 20 V HN 1.010 nan 8.190 nan 0.000 0.431 21 S N 3.013 118.394 115.700 -0.530 0.000 2.600 21 S HA 0.895 5.365 4.470 -0.000 0.000 0.300 21 S C -1.246 172.866 174.600 -0.813 0.000 1.087 21 S CA -0.623 57.261 58.200 -0.527 0.000 0.965 21 S CB 1.851 64.949 63.200 -0.171 0.000 1.089 21 S HN 0.332 nan 8.310 nan 0.000 0.496 22 F N 0.328 120.187 119.950 -0.153 0.000 2.540 22 F HA 0.518 5.045 4.527 -0.000 0.000 0.317 22 F C 0.238 175.906 175.800 -0.220 0.000 1.104 22 F CA -0.786 57.069 58.000 -0.243 0.000 0.913 22 F CB 1.853 40.646 39.000 -0.345 0.000 1.170 22 F HN 0.772 nan 8.300 nan 0.000 0.450 23 E N 3.739 123.867 120.200 -0.120 0.000 2.259 23 E HA 0.475 4.825 4.350 -0.000 0.000 0.281 23 E C -1.392 174.915 176.600 -0.489 0.000 1.027 23 E CA -0.447 55.828 56.400 -0.209 0.000 0.838 23 E CB 0.861 30.450 29.700 -0.186 0.000 1.066 23 E HN 0.620 nan 8.360 nan 0.000 0.401 24 L N 5.024 126.052 121.223 -0.326 0.000 2.282 24 L HA 0.313 4.653 4.340 -0.000 0.000 0.288 24 L C -0.532 176.197 176.870 -0.234 0.000 1.033 24 L CA -0.926 53.717 54.840 -0.328 0.000 0.807 24 L CB 0.671 42.719 42.059 -0.019 0.000 1.209 24 L HN 0.614 nan 8.230 nan 0.000 0.423 25 F N 2.218 122.186 119.950 0.030 0.000 2.678 25 F HA 0.176 4.703 4.527 -0.000 0.000 0.358 25 F C 1.462 177.293 175.800 0.051 0.000 1.256 25 F CA -0.497 57.520 58.000 0.028 0.000 1.278 25 F CB -0.443 38.556 39.000 -0.001 0.000 1.681 25 F HN 0.588 nan 8.300 nan 0.000 0.661 26 A N 0.593 123.519 122.820 0.175 0.000 2.121 26 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 26 A C 2.003 179.647 177.584 0.100 0.000 1.154 26 A CA 1.528 53.637 52.037 0.120 0.000 0.679 26 A CB -0.456 18.595 19.000 0.085 0.000 0.795 26 A HN 0.567 nan 8.150 nan 0.000 0.458 27 D N -0.901 119.566 120.400 0.112 0.000 2.305 27 D HA -0.046 4.594 4.640 -0.000 0.000 0.206 27 D C 1.483 177.818 176.300 0.059 0.000 0.974 27 D CA 0.701 54.744 54.000 0.071 0.000 0.871 27 D CB -0.112 40.725 40.800 0.062 0.000 0.947 27 D HN 0.222 nan 8.370 nan 0.000 0.516 28 K N 0.357 120.809 120.400 0.086 0.000 2.262 28 K HA 0.136 4.455 4.320 -0.000 0.000 0.200 28 K C 0.828 177.466 176.600 0.063 0.000 1.058 28 K CA 0.591 56.912 56.287 0.056 0.000 0.974 28 K CB 1.194 33.721 32.500 0.045 0.000 0.910 28 K HN 0.192 nan 8.250 nan 0.000 0.484 29 V N 0.485 120.462 119.914 0.106 0.000 2.405 29 V HA 0.258 4.378 4.120 -0.000 0.000 0.253 29 V C -2.168 173.980 176.094 0.089 0.000 0.963 29 V CA -1.405 60.949 62.300 0.091 0.000 1.003 29 V CB 1.175 33.076 31.823 0.130 0.000 1.251 29 V HN -0.118 nan 8.190 nan 0.000 0.520 30 P HA -0.156 nan 4.420 nan 0.000 0.216 30 P C 1.471 178.795 177.300 0.040 0.000 1.153 30 P CA 1.455 64.586 63.100 0.051 0.000 0.848 30 P CB 0.634 32.352 31.700 0.029 0.000 0.787 31 K N -0.647 119.758 120.400 0.008 0.000 2.057 31 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 31 K C 2.079 178.689 176.600 0.016 0.000 1.050 31 K CA 1.776 58.045 56.287 -0.031 0.000 0.935 31 K CB -0.317 32.058 32.500 -0.208 0.000 0.715 31 K HN 0.090 nan 8.250 nan 0.000 0.439 32 T N 0.410 115.014 114.554 0.083 0.000 2.812 32 T HA -0.050 4.300 4.350 -0.000 0.000 0.264 32 T C 1.854 176.498 174.700 -0.093 0.000 1.042 32 T CA 1.068 63.220 62.100 0.086 0.000 1.140 32 T CB -0.148 68.754 68.868 0.056 0.000 0.870 32 T HN 0.283 nan 8.240 nan 0.000 0.445 33 A N 1.672 124.509 122.820 0.027 0.000 1.902 33 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 33 A C 2.225 179.866 177.584 0.094 0.000 1.181 33 A CA 1.940 54.044 52.037 0.111 0.000 0.623 33 A CB -0.560 18.527 19.000 0.146 0.000 0.818 33 A HN 0.460 nan 8.150 nan 0.000 0.443 34 E N 0.632 120.864 120.200 0.053 0.000 2.106 34 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 34 E C 1.777 178.340 176.600 -0.060 0.000 0.984 34 E CA 1.593 58.001 56.400 0.012 0.000 0.806 34 E CB -0.461 29.253 29.700 0.022 0.000 0.750 34 E HN 0.620 nan 8.360 nan 0.000 0.458 35 N N -0.666 117.983 118.700 -0.084 0.000 2.018 35 N HA -0.215 4.525 4.740 -0.000 0.000 0.196 35 N C 1.648 177.128 175.510 -0.051 0.000 1.043 35 N CA 1.816 54.764 53.050 -0.170 0.000 0.856 35 N CB -0.589 37.828 38.487 -0.116 0.000 1.042 35 N HN 0.281 nan 8.380 nan 0.000 0.423 36 F N 1.328 121.224 119.950 -0.088 0.000 2.134 36 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 36 F C 2.615 178.436 175.800 0.036 0.000 1.097 36 F CA 1.380 59.407 58.000 0.044 0.000 1.264 36 F CB -0.345 38.681 39.000 0.044 0.000 1.001 36 F HN 0.027 nan 8.300 nan 0.000 0.479 37 R N 0.548 121.125 120.500 0.129 0.000 2.080 37 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 37 R C 2.289 178.505 176.300 -0.141 0.000 1.137 37 R CA 1.651 57.759 56.100 0.015 0.000 0.943 37 R CB -0.850 29.481 30.300 0.052 0.000 0.846 37 R HN 0.380 nan 8.270 nan 0.000 0.431 38 A N 0.909 123.616 122.820 -0.188 0.000 1.969 38 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 38 A C 2.232 179.571 177.584 -0.407 0.000 1.169 38 A CA 0.932 52.803 52.037 -0.277 0.000 0.635 38 A CB -0.344 18.480 19.000 -0.293 0.000 0.810 38 A HN 0.359 nan 8.150 nan 0.000 0.445 39 L N -0.574 120.352 121.223 -0.495 0.000 2.217 39 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 39 L C 2.581 179.038 176.870 -0.689 0.000 1.107 39 L CA 1.122 55.500 54.840 -0.769 0.000 0.783 39 L CB -0.222 41.159 42.059 -1.130 0.000 0.919 39 L HN 0.295 nan 8.230 nan 0.000 0.442 40 S N -0.903 114.541 115.700 -0.427 0.000 2.414 40 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 40 S C 2.046 176.516 174.600 -0.216 0.000 1.022 40 S CA 1.574 59.655 58.200 -0.198 0.000 0.958 40 S CB -0.140 62.964 63.200 -0.160 0.000 0.797 40 S HN 0.610 nan 8.310 nan 0.000 0.493 41 T N -1.668 112.748 114.554 -0.229 0.000 3.054 41 T HA 0.348 4.698 4.350 -0.000 0.000 0.259 41 T C 1.619 176.193 174.700 -0.209 0.000 1.092 41 T CA 0.987 62.975 62.100 -0.186 0.000 1.121 41 T CB -0.083 68.695 68.868 -0.149 0.000 0.912 41 T HN 0.538 nan 8.240 nan 0.000 0.489 42 G N 2.226 110.849 108.800 -0.295 0.000 2.176 42 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.253 42 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.253 42 G C 0.730 175.446 174.900 -0.306 0.000 0.979 42 G CA 0.564 45.480 45.100 -0.305 0.000 0.641 42 G HN 0.755 nan 8.290 nan 0.000 0.530 43 E N 0.093 120.115 120.200 -0.295 0.000 2.265 43 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 43 E C 1.742 178.152 176.600 -0.316 0.000 0.996 43 E CA 0.984 57.232 56.400 -0.253 0.000 0.832 43 E CB -0.146 29.433 29.700 -0.202 0.000 0.756 43 E HN 0.352 nan 8.360 nan 0.000 0.491 44 K N 0.080 120.177 120.400 -0.504 0.000 2.459 44 K HA 0.068 4.388 4.320 -0.000 0.000 0.193 44 K C 1.224 177.489 176.600 -0.559 0.000 1.030 44 K CA 0.765 56.680 56.287 -0.620 0.000 1.026 44 K CB 0.716 32.564 32.500 -1.087 0.000 0.809 44 K HN 0.410 nan 8.250 nan 0.000 0.504 45 G N 1.669 110.210 108.800 -0.432 0.000 2.157 45 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.239 45 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.239 45 G C -0.002 174.843 174.900 -0.091 0.000 0.982 45 G CA 0.323 45.306 45.100 -0.197 0.000 0.650 45 G HN 0.361 nan 8.290 nan 0.000 0.527 46 F N -2.751 117.059 119.950 -0.234 0.000 2.713 46 F HA 0.821 5.348 4.527 -0.000 0.000 0.311 46 F C 0.428 175.848 175.800 -0.633 0.000 1.141 46 F CA -0.479 57.309 58.000 -0.353 0.000 0.939 46 F CB 1.014 39.859 39.000 -0.259 0.000 1.325 46 F HN 1.289 nan 8.300 nan 0.000 0.453 47 G N 0.290 108.638 108.800 -0.753 0.000 2.356 47 G HA2 0.084 4.044 3.960 -0.000 0.000 0.266 47 G HA3 0.084 4.044 3.960 -0.000 0.000 0.266 47 G C -1.207 173.282 174.900 -0.685 0.000 1.312 47 G CA -0.353 44.119 45.100 -1.047 0.000 0.922 47 G HN 0.692 nan 8.290 nan 0.000 0.480 48 Y N 0.843 120.929 120.300 -0.358 0.000 2.439 48 Y HA 0.225 4.775 4.550 -0.000 0.000 0.292 48 Y C 1.952 177.735 175.900 -0.195 0.000 1.130 48 Y CA 0.887 58.857 58.100 -0.216 0.000 1.254 48 Y CB -0.050 38.244 38.460 -0.276 0.000 1.000 48 Y HN 0.406 nan 8.280 nan 0.000 0.554 49 K N 0.378 120.748 120.400 -0.049 0.000 2.447 49 K HA 0.225 4.545 4.320 -0.000 0.000 0.281 49 K C 1.152 177.754 176.600 0.003 0.000 1.031 49 K CA 1.054 57.315 56.287 -0.045 0.000 1.019 49 K CB -0.167 32.298 32.500 -0.059 0.000 0.918 49 K HN 0.495 nan 8.250 nan 0.000 0.476 50 G N 2.280 111.088 108.800 0.015 0.000 2.195 50 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 50 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 50 G C 0.046 174.989 174.900 0.072 0.000 0.984 50 G CA 0.372 45.495 45.100 0.039 0.000 0.633 50 G HN 0.856 nan 8.290 nan 0.000 0.525 51 S N -0.416 115.344 115.700 0.099 0.000 2.645 51 S HA 0.702 5.172 4.470 -0.000 0.000 0.266 51 S C 0.759 175.413 174.600 0.090 0.000 1.258 51 S CA 0.073 58.374 58.200 0.169 0.000 0.990 51 S CB 1.820 65.164 63.200 0.240 0.000 0.967 51 S HN 1.818 nan 8.310 nan 0.000 0.556 52 C N -0.229 119.141 119.300 0.117 0.000 2.595 52 C HA 0.816 5.276 4.460 -0.000 0.000 0.338 52 C C -0.587 174.420 174.990 0.028 0.000 1.219 52 C CA -1.303 57.782 59.018 0.111 0.000 1.811 52 C CB -0.302 27.521 27.740 0.139 0.000 2.313 52 C HN 0.735 nan 8.230 nan 0.000 0.499 53 F N 2.679 122.677 119.950 0.080 0.000 2.368 53 F HA 0.302 4.829 4.527 -0.000 0.000 0.362 53 F C 1.986 177.806 175.800 0.032 0.000 1.137 53 F CA -0.026 57.992 58.000 0.030 0.000 1.161 53 F CB 0.185 39.207 39.000 0.037 0.000 1.265 53 F HN 0.808 nan 8.300 nan 0.000 0.530 54 H N 2.156 121.278 119.070 0.087 0.000 2.544 54 H HA 0.193 4.749 4.556 -0.000 0.000 0.269 54 H C 0.341 175.720 175.328 0.085 0.000 0.970 54 H CA 0.086 56.180 56.048 0.078 0.000 1.219 54 H CB 0.405 30.189 29.762 0.037 0.000 1.421 54 H HN 0.447 nan 8.280 nan 0.000 0.555 55 R N 1.044 121.293 120.500 -0.419 0.000 2.473 55 R HA 0.496 4.836 4.340 -0.000 0.000 0.303 55 R C -1.666 174.587 176.300 -0.078 0.000 1.002 55 R CA -0.429 55.539 56.100 -0.220 0.000 0.884 55 R CB 1.140 31.231 30.300 -0.349 0.000 1.173 55 R HN 0.116 nan 8.270 nan 0.000 0.464 56 I N 6.421 127.004 120.570 0.022 0.000 2.466 56 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 56 I C -0.456 175.704 176.117 0.071 0.000 1.026 56 I CA -0.833 60.498 61.300 0.052 0.000 1.078 56 I CB 2.279 40.329 38.000 0.084 0.000 1.249 56 I HN 0.534 nan 8.210 nan 0.000 0.429 57 I N 7.869 128.492 120.570 0.089 0.000 2.437 57 I HA 0.304 4.474 4.170 -0.000 0.000 0.279 57 I C -2.385 173.824 176.117 0.153 0.000 1.028 57 I CA -1.987 59.404 61.300 0.152 0.000 1.142 57 I CB 1.679 39.853 38.000 0.290 0.000 1.266 57 I HN 0.165 nan 8.210 nan 0.000 0.461 58 P HA 0.023 nan 4.420 nan 0.000 0.262 58 P C 0.926 178.300 177.300 0.123 0.000 1.182 58 P CA 0.826 63.977 63.100 0.085 0.000 0.761 58 P CB 0.549 32.276 31.700 0.046 0.000 0.795 59 G N 1.507 110.381 108.800 0.123 0.000 2.159 59 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 59 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 59 G C 0.144 175.206 174.900 0.271 0.000 0.977 59 G CA 0.271 45.462 45.100 0.153 0.000 0.652 59 G HN 0.532 nan 8.290 nan 0.000 0.531 60 F N 0.176 120.175 119.950 0.082 0.000 1.885 60 F HA 0.718 5.245 4.527 -0.000 0.000 0.228 60 F C 0.336 176.193 175.800 0.096 0.000 1.217 60 F CA 1.477 59.541 58.000 0.106 0.000 1.307 60 F CB 0.183 39.244 39.000 0.102 0.000 1.822 60 F HN 0.526 nan 8.300 nan 0.000 0.336 61 M N 0.008 119.433 119.600 -0.290 0.000 2.949 61 M HA 0.549 5.029 4.480 -0.000 0.000 0.270 61 M C -1.944 174.295 176.300 -0.101 0.000 1.221 61 M CA -1.065 54.075 55.300 -0.267 0.000 0.818 61 M CB 1.876 34.166 32.600 -0.516 0.000 1.635 61 M HN -0.011 nan 8.290 nan 0.000 0.492 62 C N 1.032 120.346 119.300 0.023 0.000 2.408 62 C HA 0.821 5.281 4.460 -0.000 0.000 0.321 62 C C -0.772 174.366 174.990 0.246 0.000 1.245 62 C CA -0.368 58.713 59.018 0.105 0.000 1.523 62 C CB 1.331 29.105 27.740 0.057 0.000 2.178 62 C HN 0.845 nan 8.230 nan 0.000 0.488 63 Q N 1.585 121.468 119.800 0.139 0.000 2.333 63 Q HA 0.683 5.023 4.340 -0.000 0.000 0.267 63 Q C -0.206 175.602 176.000 -0.320 0.000 1.012 63 Q CA -0.071 55.685 55.803 -0.078 0.000 0.824 63 Q CB 1.969 30.579 28.738 -0.213 0.000 1.290 63 Q HN 1.008 nan 8.270 nan 0.000 0.449 64 G N 0.026 108.345 108.800 -0.802 0.000 2.911 64 G HA2 0.587 4.547 3.960 -0.000 0.000 0.299 64 G HA3 0.587 4.547 3.960 -0.000 0.000 0.299 64 G C 0.106 174.456 174.900 -0.918 0.000 1.283 64 G CA -0.221 44.281 45.100 -0.995 0.000 0.805 64 G HN 1.093 nan 8.290 nan 0.000 0.548 65 G N -0.702 107.790 108.800 -0.514 0.000 2.141 65 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.231 65 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.231 65 G C 0.088 175.106 174.900 0.197 0.000 0.984 65 G CA 0.652 45.803 45.100 0.086 0.000 0.660 65 G HN 0.895 nan 8.290 nan 0.000 0.525 66 D N 0.774 121.161 120.400 -0.021 0.000 2.522 66 D HA 0.420 5.060 4.640 -0.000 0.000 0.218 66 D C 1.495 177.628 176.300 -0.278 0.000 1.149 66 D CA -0.977 52.893 54.000 -0.217 0.000 0.981 66 D CB -0.753 39.844 40.800 -0.338 0.000 1.041 66 D HN 0.353 nan 8.370 nan 0.000 0.518 67 F N 0.971 120.850 119.950 -0.118 0.000 2.811 67 F HA 0.129 4.656 4.527 -0.000 0.000 0.301 67 F C 1.668 177.263 175.800 -0.341 0.000 1.151 67 F CA 0.464 58.387 58.000 -0.128 0.000 1.412 67 F CB -0.450 38.584 39.000 0.057 0.000 1.113 67 F HN 0.163 nan 8.300 nan 0.000 0.579 68 T N -2.453 111.705 114.554 -0.659 0.000 3.056 68 T HA 0.256 4.606 4.350 -0.000 0.000 0.241 68 T C 1.782 176.200 174.700 -0.470 0.000 1.006 68 T CA 0.098 61.915 62.100 -0.473 0.000 1.115 68 T CB -0.108 68.507 68.868 -0.423 0.000 0.939 68 T HN 0.326 nan 8.240 nan 0.000 0.462 69 R N -0.382 119.799 120.500 -0.531 0.000 2.419 69 R HA 0.268 4.608 4.340 -0.000 0.000 0.235 69 R C -0.004 176.142 176.300 -0.256 0.000 0.899 69 R CA 0.077 55.996 56.100 -0.302 0.000 1.048 69 R CB 0.270 30.446 30.300 -0.207 0.000 1.182 69 R HN 0.454 nan 8.270 nan 0.000 0.544 70 H N 0.331 119.304 119.070 -0.161 0.000 2.899 70 H HA -0.131 4.425 4.556 -0.000 0.000 0.282 70 H C -0.373 174.805 175.328 -0.250 0.000 1.198 70 H CA 1.264 57.218 56.048 -0.156 0.000 1.140 70 H CB -1.784 27.944 29.762 -0.057 0.000 1.317 70 H HN 0.490 nan 8.280 nan 0.000 0.375 71 N N -1.773 116.694 118.700 -0.388 0.000 2.073 71 N HA 0.216 4.956 4.740 -0.000 0.000 0.227 71 N C 1.270 176.473 175.510 -0.511 0.000 1.367 71 N CA 0.844 53.657 53.050 -0.394 0.000 0.775 71 N CB 0.415 38.835 38.487 -0.111 0.000 1.234 71 N HN 0.393 nan 8.380 nan 0.000 0.512 72 G N 0.062 108.411 108.800 -0.751 0.000 2.213 72 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.226 72 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.226 72 G C 0.904 175.710 174.900 -0.156 0.000 0.992 72 G CA 0.753 45.660 45.100 -0.321 0.000 0.632 72 G HN 0.812 nan 8.290 nan 0.000 0.511 73 T N -1.179 113.271 114.554 -0.174 0.000 3.107 73 T HA 0.560 4.910 4.350 -0.000 0.000 0.249 73 T C 1.360 175.976 174.700 -0.141 0.000 1.096 73 T CA 1.283 63.313 62.100 -0.117 0.000 1.012 73 T CB 0.897 69.709 68.868 -0.093 0.000 0.977 73 T HN 1.366 nan 8.240 nan 0.000 0.527 74 G N -0.232 108.445 108.800 -0.206 0.000 3.122 74 G HA2 0.656 4.616 3.960 -0.000 0.000 0.180 74 G HA3 0.656 4.616 3.960 -0.000 0.000 0.180 74 G C 0.120 174.846 174.900 -0.291 0.000 1.279 74 G CA -0.535 44.413 45.100 -0.254 0.000 0.987 74 G HN 1.081 nan 8.290 nan 0.000 0.589 75 G N -1.060 107.464 108.800 -0.460 0.000 2.712 75 G HA2 0.426 4.386 3.960 -0.000 0.000 0.686 75 G HA3 0.426 4.386 3.960 -0.000 0.000 0.686 75 G C -0.595 174.088 174.900 -0.362 0.000 1.181 75 G CA 0.119 44.879 45.100 -0.567 0.000 0.762 75 G HN 1.318 nan 8.290 nan 0.000 0.641 76 K N -0.821 119.381 120.400 -0.330 0.000 2.536 76 K HA 0.848 5.167 4.320 -0.000 0.000 0.269 76 K C 0.341 177.050 176.600 0.182 0.000 0.965 76 K CA -0.334 55.921 56.287 -0.053 0.000 0.860 76 K CB 1.690 34.119 32.500 -0.119 0.000 1.423 76 K HN 1.400 nan 8.250 nan 0.000 0.438 77 S N 0.357 116.188 115.700 0.218 0.000 2.694 77 S HA 0.293 4.762 4.470 -0.000 0.000 0.278 77 S C 1.367 176.050 174.600 0.139 0.000 1.152 77 S CA -0.647 57.703 58.200 0.251 0.000 1.010 77 S CB 0.116 63.559 63.200 0.406 0.000 1.104 77 S HN 0.834 nan 8.310 nan 0.000 0.547 78 I N -2.419 118.055 120.570 -0.160 0.000 3.428 78 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 78 I C 0.786 176.693 176.117 -0.350 0.000 1.287 78 I CA 0.587 61.711 61.300 -0.294 0.000 1.396 78 I CB -0.405 37.267 38.000 -0.545 0.000 1.062 78 I HN 0.546 nan 8.210 nan 0.000 0.471 79 Y N 1.916 122.219 120.300 0.005 0.000 2.558 79 Y HA 0.610 5.160 4.550 -0.000 0.000 0.273 79 Y C 1.391 177.314 175.900 0.037 0.000 1.100 79 Y CA 0.050 58.140 58.100 -0.017 0.000 1.276 79 Y CB 0.218 38.622 38.460 -0.093 0.000 1.196 79 Y HN 0.277 nan 8.280 nan 0.000 0.527 80 G N -0.574 108.349 108.800 0.204 0.000 2.317 80 G HA2 0.077 4.037 3.960 -0.000 0.000 0.293 80 G HA3 0.077 4.037 3.960 -0.000 0.000 0.293 80 G C -0.186 174.795 174.900 0.136 0.000 1.287 80 G CA -0.556 44.631 45.100 0.145 0.000 0.850 80 G HN -0.046 nan 8.290 nan 0.000 0.515 81 E N -0.267 119.986 120.200 0.088 0.000 2.077 81 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 81 E C 0.313 176.985 176.600 0.119 0.000 0.989 81 E CA 1.003 57.440 56.400 0.061 0.000 0.800 81 E CB -0.008 29.707 29.700 0.026 0.000 0.746 81 E HN 0.143 nan 8.360 nan 0.000 0.452 82 K N -0.284 120.211 120.400 0.159 0.000 2.536 82 K HA 0.382 4.702 4.320 -0.000 0.000 0.269 82 K C -0.817 175.957 176.600 0.289 0.000 0.965 82 K CA -0.714 55.681 56.287 0.181 0.000 0.860 82 K CB 1.657 34.194 32.500 0.062 0.000 1.423 82 K HN -0.036 nan 8.250 nan 0.000 0.438 83 F N -0.870 119.125 119.950 0.076 0.000 2.603 83 F HA 0.571 5.098 4.527 -0.000 0.000 0.317 83 F C 0.386 176.183 175.800 -0.004 0.000 1.066 83 F CA -1.167 56.847 58.000 0.023 0.000 0.941 83 F CB 0.745 39.745 39.000 -0.000 0.000 1.291 83 F HN 0.339 nan 8.300 nan 0.000 0.472 84 E N 0.411 120.672 120.200 0.103 0.000 2.392 84 E HA 0.081 4.431 4.350 -0.000 0.000 0.256 84 E C -1.027 175.524 176.600 -0.082 0.000 1.145 84 E CA -0.337 56.056 56.400 -0.011 0.000 0.929 84 E CB 0.258 29.966 29.700 0.013 0.000 0.998 84 E HN 0.620 nan 8.360 nan 0.000 0.442 85 D N 1.955 122.286 120.400 -0.116 0.000 2.401 85 D HA 0.003 4.643 4.640 -0.000 0.000 0.254 85 D C 0.697 176.860 176.300 -0.228 0.000 1.192 85 D CA 0.123 53.986 54.000 -0.229 0.000 0.885 85 D CB 0.928 41.569 40.800 -0.266 0.000 1.147 85 D HN 0.496 nan 8.370 nan 0.000 0.478 86 E N 1.449 121.523 120.200 -0.210 0.000 2.046 86 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 86 E C 0.196 176.684 176.600 -0.187 0.000 0.982 86 E CA 0.823 57.149 56.400 -0.124 0.000 0.800 86 E CB 0.247 29.922 29.700 -0.043 0.000 0.756 86 E HN 0.631 nan 8.360 nan 0.000 0.449 87 N N -2.513 115.985 118.700 -0.336 0.000 3.348 87 N HA 0.069 4.809 4.740 -0.000 0.000 0.233 87 N C -1.427 173.774 175.510 -0.515 0.000 1.440 87 N CA -0.621 52.249 53.050 -0.299 0.000 0.887 87 N CB -0.044 38.390 38.487 -0.088 0.000 1.410 87 N HN -0.155 nan 8.380 nan 0.000 0.502 88 F N 0.166 120.142 119.950 0.044 0.000 2.879 88 F HA 0.534 5.061 4.527 -0.000 0.000 0.354 88 F C 1.109 176.926 175.800 0.029 0.000 1.291 88 F CA -0.709 57.321 58.000 0.050 0.000 1.238 88 F CB -0.215 38.822 39.000 0.061 0.000 1.005 88 F HN 0.443 nan 8.300 nan 0.000 0.508 89 I N -0.197 120.436 120.570 0.104 0.000 2.179 89 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 89 I C 0.950 177.086 176.117 0.031 0.000 1.088 89 I CA 1.203 62.537 61.300 0.057 0.000 1.357 89 I CB -0.100 37.907 38.000 0.012 0.000 1.051 89 I HN 0.025 nan 8.210 nan 0.000 0.409 90 L N 1.529 122.759 121.223 0.013 0.000 2.350 90 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 90 L C -0.004 176.847 176.870 -0.032 0.000 1.099 90 L CA -0.445 54.370 54.840 -0.041 0.000 0.808 90 L CB 0.619 42.630 42.059 -0.079 0.000 1.149 90 L HN 0.006 nan 8.230 nan 0.000 0.442 91 K N 0.460 120.820 120.400 -0.067 0.000 2.258 91 K HA 0.406 4.725 4.320 -0.000 0.000 0.236 91 K C -0.800 175.709 176.600 -0.152 0.000 1.008 91 K CA -0.969 55.289 56.287 -0.048 0.000 0.869 91 K CB 1.071 33.590 32.500 0.031 0.000 1.171 91 K HN 0.381 nan 8.250 nan 0.000 0.447 92 H N 0.531 119.604 119.070 0.005 0.000 3.008 92 H HA 0.121 4.677 4.556 -0.000 0.000 0.268 92 H C 0.548 175.857 175.328 -0.032 0.000 1.323 92 H CA -0.062 55.971 56.048 -0.025 0.000 1.401 92 H CB -0.205 29.525 29.762 -0.053 0.000 1.556 92 H HN 0.542 nan 8.280 nan 0.000 0.502 93 T N -0.485 114.093 114.554 0.040 0.000 3.069 93 T HA 0.465 4.815 4.350 -0.000 0.000 0.252 93 T C 1.023 175.743 174.700 0.033 0.000 1.053 93 T CA 0.059 62.177 62.100 0.029 0.000 0.964 93 T CB 0.394 69.264 68.868 0.003 0.000 1.005 93 T HN 0.699 nan 8.240 nan 0.000 0.532 94 G N 1.412 110.236 108.800 0.040 0.000 2.362 94 G HA2 0.371 4.330 3.960 -0.000 0.000 0.288 94 G HA3 0.371 4.330 3.960 -0.000 0.000 0.288 94 G C -3.288 171.635 174.900 0.039 0.000 1.305 94 G CA -1.158 43.968 45.100 0.042 0.000 0.910 94 G HN 0.027 nan 8.290 nan 0.000 0.518 95 P HA 0.356 nan 4.420 nan 0.000 0.265 95 P C 1.087 178.399 177.300 0.019 0.000 1.187 95 P CA 2.135 65.255 63.100 0.034 0.000 0.766 95 P CB 0.826 32.546 31.700 0.032 0.000 0.820 96 G N 2.261 111.071 108.800 0.018 0.000 2.213 96 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.236 96 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.236 96 G C 0.228 175.113 174.900 -0.026 0.000 0.991 96 G CA -0.527 44.578 45.100 0.008 0.000 0.629 96 G HN 0.471 nan 8.290 nan 0.000 0.517 97 I N 1.271 121.814 120.570 -0.046 0.000 2.752 97 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 97 I C 0.588 176.550 176.117 -0.259 0.000 1.197 97 I CA -0.139 61.086 61.300 -0.126 0.000 1.432 97 I CB 0.823 38.766 38.000 -0.095 0.000 1.359 97 I HN 0.246 nan 8.210 nan 0.000 0.571 98 L N 7.234 128.174 121.223 -0.471 0.000 2.296 98 L HA 0.529 4.869 4.340 -0.000 0.000 0.286 98 L C -0.169 176.127 176.870 -0.955 0.000 1.023 98 L CA 0.432 54.803 54.840 -0.781 0.000 0.812 98 L CB 1.503 42.907 42.059 -1.091 0.000 1.223 98 L HN 0.647 nan 8.230 nan 0.000 0.421 99 S N 4.875 120.100 115.700 -0.792 0.000 2.618 99 S HA 0.711 5.181 4.470 -0.000 0.000 0.277 99 S C -0.879 173.705 174.600 -0.026 0.000 1.138 99 S CA -0.872 57.073 58.200 -0.425 0.000 0.844 99 S CB 1.186 64.029 63.200 -0.595 0.000 1.127 99 S HN 0.567 nan 8.310 nan 0.000 0.474 100 M N 3.087 122.915 119.600 0.381 0.000 2.185 100 M HA 0.423 4.903 4.480 -0.000 0.000 0.357 100 M C 0.586 177.289 176.300 0.671 0.000 1.260 100 M CA -0.357 55.220 55.300 0.461 0.000 1.124 100 M CB 0.378 33.145 32.600 0.278 0.000 1.600 100 M HN 0.815 nan 8.290 nan 0.000 0.467 101 A N 4.572 127.755 122.820 0.605 0.000 2.366 101 A HA 0.574 4.894 4.320 -0.000 0.000 0.249 101 A C 0.194 178.012 177.584 0.391 0.000 1.084 101 A CA -0.245 52.105 52.037 0.522 0.000 0.794 101 A CB 0.167 19.364 19.000 0.328 0.000 1.034 101 A HN 0.978 nan 8.150 nan 0.000 0.491 102 N N -2.258 116.647 118.700 0.341 0.000 3.106 102 N HA 0.554 5.294 4.740 -0.000 0.000 0.253 102 N C -0.893 174.698 175.510 0.135 0.000 1.506 102 N CA -0.070 53.084 53.050 0.173 0.000 0.876 102 N CB 1.169 39.716 38.487 0.100 0.000 1.452 102 N HN 0.771 nan 8.380 nan 0.000 0.542 103 A N -0.539 122.322 122.820 0.069 0.000 3.154 103 A HA 0.799 5.119 4.320 -0.000 0.000 0.310 103 A C 0.748 178.349 177.584 0.029 0.000 1.093 103 A CA 0.167 52.234 52.037 0.051 0.000 1.006 103 A CB -1.413 17.608 19.000 0.035 0.000 1.084 103 A HN 1.731 nan 8.150 nan 0.000 0.549 104 G N 0.176 108.987 108.800 0.019 0.000 2.525 104 G HA2 0.052 4.012 3.960 -0.000 0.000 0.685 104 G HA3 0.052 4.012 3.960 -0.000 0.000 0.685 104 G C -3.368 171.531 174.900 -0.001 0.000 1.290 104 G CA -0.837 44.263 45.100 0.000 0.000 0.915 104 G HN 0.219 nan 8.290 nan 0.000 0.548 105 P HA 0.201 nan 4.420 nan 0.000 0.266 105 P C 0.260 177.574 177.300 0.022 0.000 1.195 105 P CA 0.553 63.677 63.100 0.041 0.000 0.768 105 P CB 0.175 31.907 31.700 0.053 0.000 0.838 106 N N -0.267 118.440 118.700 0.011 0.000 2.735 106 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 106 N C -0.148 175.334 175.510 -0.045 0.000 1.083 106 N CA 1.570 54.604 53.050 -0.027 0.000 0.703 106 N CB -2.171 36.317 38.487 0.002 0.000 1.005 106 N HN 0.607 nan 8.380 nan 0.000 0.550 107 T N -3.862 110.653 114.554 -0.065 0.000 3.415 107 T HA 0.157 4.507 4.350 -0.000 0.000 0.282 107 T C 0.100 174.737 174.700 -0.105 0.000 1.007 107 T CA -0.657 61.410 62.100 -0.055 0.000 0.958 107 T CB 0.292 69.152 68.868 -0.012 0.000 1.171 107 T HN 0.026 nan 8.240 nan 0.000 0.500 108 N N 1.477 120.006 118.700 -0.286 0.000 2.454 108 N HA 0.367 5.107 4.740 -0.000 0.000 0.260 108 N C 0.753 176.114 175.510 -0.248 0.000 1.218 108 N CA 0.545 53.324 53.050 -0.451 0.000 0.904 108 N CB 1.592 39.355 38.487 -1.206 0.000 1.065 108 N HN 0.627 nan 8.380 nan 0.000 0.462 109 G N 0.429 109.242 108.800 0.022 0.000 3.054 109 G HA2 0.080 4.040 3.960 -0.000 0.000 0.201 109 G HA3 0.080 4.040 3.960 -0.000 0.000 0.201 109 G C 0.608 175.693 174.900 0.309 0.000 1.694 109 G CA 0.043 45.250 45.100 0.178 0.000 0.742 109 G HN 0.515 nan 8.290 nan 0.000 0.790 110 S N -0.846 115.018 115.700 0.274 0.000 2.549 110 S HA 0.278 4.747 4.470 -0.000 0.000 0.225 110 S C 0.723 175.668 174.600 0.575 0.000 1.039 110 S CA -0.125 58.357 58.200 0.470 0.000 0.942 110 S CB 0.187 63.692 63.200 0.509 0.000 0.881 110 S HN 0.401 nan 8.310 nan 0.000 0.503 111 Q N 1.191 121.193 119.800 0.335 0.000 2.352 111 Q HA 0.532 4.872 4.340 -0.000 0.000 0.260 111 Q C -0.819 175.395 176.000 0.358 0.000 0.976 111 Q CA -0.165 55.775 55.803 0.229 0.000 0.881 111 Q CB 0.642 29.455 28.738 0.125 0.000 1.235 111 Q HN 0.652 nan 8.270 nan 0.000 0.419 112 F N -0.188 119.932 119.950 0.282 0.000 2.664 112 F HA 0.788 5.314 4.527 -0.000 0.000 0.317 112 F C -1.311 174.669 175.800 0.300 0.000 1.108 112 F CA -1.643 56.533 58.000 0.294 0.000 0.957 112 F CB 1.084 40.271 39.000 0.312 0.000 1.365 112 F HN 0.413 nan 8.300 nan 0.000 0.475 113 F N -0.202 119.909 119.950 0.268 0.000 2.613 113 F HA 0.843 5.370 4.527 -0.000 0.000 0.310 113 F C -1.819 174.088 175.800 0.178 0.000 1.085 113 F CA -2.070 56.005 58.000 0.126 0.000 0.945 113 F CB 1.417 40.366 39.000 -0.085 0.000 1.298 113 F HN 0.457 nan 8.300 nan 0.000 0.455 114 I N 2.752 123.486 120.570 0.272 0.000 2.355 114 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 114 I C -0.588 175.605 176.117 0.126 0.000 0.999 114 I CA -0.603 60.780 61.300 0.139 0.000 1.163 114 I CB 1.235 39.380 38.000 0.243 0.000 1.316 114 I HN 0.691 nan 8.210 nan 0.000 0.454 115 C N 3.564 122.911 119.300 0.077 0.000 2.644 115 C HA 0.234 4.694 4.460 -0.000 0.000 0.417 115 C C 1.758 176.781 174.990 0.055 0.000 1.304 115 C CA -0.223 58.843 59.018 0.080 0.000 2.035 115 C CB 0.321 28.117 27.740 0.093 0.000 2.673 115 C HN 0.877 nan 8.230 nan 0.000 0.602 116 T N -1.431 113.155 114.554 0.054 0.000 3.129 116 T HA 0.561 4.911 4.350 -0.000 0.000 0.267 116 T C -0.011 174.741 174.700 0.085 0.000 1.018 116 T CA 0.393 62.530 62.100 0.062 0.000 0.903 116 T CB 0.059 68.960 68.868 0.056 0.000 1.067 116 T HN 1.114 nan 8.240 nan 0.000 0.549 117 A N 1.166 124.049 122.820 0.104 0.000 2.564 117 A HA 0.643 4.962 4.320 -0.000 0.000 0.291 117 A C -1.510 176.135 177.584 0.103 0.000 1.102 117 A CA -1.329 50.781 52.037 0.121 0.000 0.660 117 A CB 0.866 19.977 19.000 0.185 0.000 1.283 117 A HN 0.317 nan 8.150 nan 0.000 0.430 118 K N 0.845 121.303 120.400 0.097 0.000 2.350 118 K HA 0.459 4.778 4.320 -0.000 0.000 0.279 118 K C -0.269 176.315 176.600 -0.026 0.000 1.027 118 K CA 0.561 56.882 56.287 0.057 0.000 0.969 118 K CB 0.327 32.870 32.500 0.072 0.000 0.954 118 K HN 0.711 nan 8.250 nan 0.000 0.474 119 T N -0.824 113.590 114.554 -0.232 0.000 3.732 119 T HA 0.192 4.542 4.350 -0.000 0.000 0.234 119 T C 0.194 174.360 174.700 -0.890 0.000 1.146 119 T CA -0.727 60.818 62.100 -0.925 0.000 1.454 119 T CB 0.149 68.627 68.868 -0.650 0.000 0.910 119 T HN 0.449 nan 8.240 nan 0.000 0.640 120 E N 0.840 120.791 120.200 -0.414 0.000 2.204 120 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 120 E C 1.170 177.712 176.600 -0.097 0.000 0.990 120 E CA 1.729 58.059 56.400 -0.117 0.000 0.821 120 E CB -0.439 29.305 29.700 0.073 0.000 0.750 120 E HN 0.990 nan 8.360 nan 0.000 0.477 121 W N 0.094 121.410 121.300 0.027 0.000 2.721 121 W HA 0.035 4.695 4.660 -0.000 0.000 0.245 121 W C 0.868 177.388 176.519 0.002 0.000 1.276 121 W CA 0.276 57.624 57.345 0.005 0.000 1.342 121 W CB -0.451 29.000 29.460 -0.015 0.000 1.135 121 W HN -0.048 nan 8.180 nan 0.000 0.654 122 L N 0.782 121.724 121.223 -0.469 0.000 2.509 122 L HA 0.080 4.420 4.340 -0.000 0.000 0.222 122 L C 0.476 177.313 176.870 -0.055 0.000 1.123 122 L CA 0.012 54.677 54.840 -0.292 0.000 0.856 122 L CB -0.794 40.845 42.059 -0.700 0.000 0.985 122 L HN -0.228 nan 8.230 nan 0.000 0.456 123 D N 1.185 121.610 120.400 0.042 0.000 2.488 123 D HA 0.176 4.816 4.640 -0.000 0.000 0.238 123 D C 1.328 177.612 176.300 -0.028 0.000 1.138 123 D CA 1.354 55.465 54.000 0.185 0.000 0.873 123 D CB 0.911 41.796 40.800 0.142 0.000 1.183 123 D HN 0.264 nan 8.370 nan 0.000 0.458 124 G N 1.995 110.689 108.800 -0.177 0.000 2.189 124 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 124 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 124 G C 1.230 175.433 174.900 -1.161 0.000 0.975 124 G CA 0.445 45.037 45.100 -0.847 0.000 0.644 124 G HN 0.435 nan 8.290 nan 0.000 0.537 125 K N -0.314 119.792 120.400 -0.490 0.000 2.387 125 K HA 0.210 4.530 4.320 -0.000 0.000 0.197 125 K C 0.531 176.996 176.600 -0.225 0.000 1.127 125 K CA 0.525 56.609 56.287 -0.338 0.000 0.950 125 K CB 0.386 32.785 32.500 -0.168 0.000 1.017 125 K HN 0.615 nan 8.250 nan 0.000 0.519 126 H N 0.145 119.447 119.070 0.387 0.000 2.538 126 H HA 0.304 4.860 4.556 -0.000 0.000 0.353 126 H C -0.652 175.063 175.328 0.646 0.000 1.109 126 H CA -0.846 55.535 56.048 0.555 0.000 1.192 126 H CB 2.313 32.443 29.762 0.614 0.000 1.555 126 H HN -0.319 nan 8.280 nan 0.000 0.518 127 V N 4.223 124.448 119.914 0.518 0.000 2.405 127 V HA 0.017 4.137 4.120 -0.000 0.000 0.264 127 V C 0.543 176.809 176.094 0.286 0.000 1.048 127 V CA -0.424 62.042 62.300 0.277 0.000 0.966 127 V CB 0.798 32.642 31.823 0.035 0.000 1.015 127 V HN 0.418 nan 8.190 nan 0.000 0.477 128 V N 7.142 127.138 119.914 0.135 0.000 2.530 128 V HA 0.264 4.384 4.120 -0.000 0.000 0.282 128 V C 0.513 176.698 176.094 0.151 0.000 1.048 128 V CA 0.190 62.467 62.300 -0.038 0.000 0.997 128 V CB 0.796 32.480 31.823 -0.233 0.000 0.987 128 V HN 0.940 nan 8.190 nan 0.000 0.477 129 F N 1.807 121.724 119.950 -0.055 0.000 2.915 129 F HA 0.798 5.325 4.527 -0.000 0.000 0.347 129 F C 0.467 176.144 175.800 -0.204 0.000 1.104 129 F CA 0.048 58.043 58.000 -0.008 0.000 1.126 129 F CB 0.137 39.095 39.000 -0.070 0.000 1.145 129 F HN 0.570 nan 8.300 nan 0.000 0.541 130 G N 0.584 108.869 108.800 -0.858 0.000 2.606 130 G HA2 0.546 4.505 3.960 -0.000 0.000 0.300 130 G HA3 0.546 4.505 3.960 -0.000 0.000 0.300 130 G C -2.250 172.222 174.900 -0.714 0.000 1.360 130 G CA -0.988 43.390 45.100 -1.202 0.000 0.783 130 G HN 0.252 nan 8.290 nan 0.000 0.484 131 K N -0.461 119.591 120.400 -0.580 0.000 2.562 131 K HA 0.508 4.828 4.320 -0.000 0.000 0.267 131 K C -0.875 175.675 176.600 -0.083 0.000 0.938 131 K CA -0.694 55.475 56.287 -0.197 0.000 0.840 131 K CB 2.584 35.103 32.500 0.032 0.000 1.390 131 K HN 0.415 nan 8.250 nan 0.000 0.428 132 V N 4.874 124.782 119.914 -0.010 0.000 2.557 132 V HA -0.058 4.062 4.120 -0.000 0.000 0.301 132 V C 1.422 177.442 176.094 -0.123 0.000 1.026 132 V CA 0.713 62.951 62.300 -0.103 0.000 1.137 132 V CB 1.025 32.783 31.823 -0.108 0.000 0.917 132 V HN 0.830 nan 8.190 nan 0.000 0.484 133 K N 4.014 124.306 120.400 -0.180 0.000 2.108 133 K HA 0.163 4.483 4.320 -0.000 0.000 0.204 133 K C 0.423 176.956 176.600 -0.112 0.000 1.036 133 K CA 0.579 56.797 56.287 -0.116 0.000 0.965 133 K CB 0.416 32.853 32.500 -0.104 0.000 0.804 133 K HN 0.819 nan 8.250 nan 0.000 0.454 134 E N -1.350 118.756 120.200 -0.156 0.000 2.312 134 E HA 0.355 4.705 4.350 -0.000 0.000 0.267 134 E C -0.691 175.815 176.600 -0.158 0.000 0.894 134 E CA -0.296 56.029 56.400 -0.126 0.000 0.773 134 E CB 1.979 31.620 29.700 -0.099 0.000 1.241 134 E HN 0.446 nan 8.360 nan 0.000 0.432 135 G N 1.530 110.266 108.800 -0.107 0.000 2.140 135 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.211 135 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.211 135 G C 0.593 175.440 174.900 -0.088 0.000 1.013 135 G CA 0.395 45.437 45.100 -0.096 0.000 0.705 135 G HN 0.489 nan 8.290 nan 0.000 0.508 136 M N 1.810 121.366 119.600 -0.074 0.000 2.267 136 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 136 M C 2.456 178.740 176.300 -0.027 0.000 1.063 136 M CA 2.297 57.569 55.300 -0.047 0.000 1.090 136 M CB -0.473 32.107 32.600 -0.034 0.000 1.392 136 M HN 0.591 nan 8.290 nan 0.000 0.422 137 N N 0.517 119.202 118.700 -0.025 0.000 2.149 137 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 137 N C 1.425 176.933 175.510 -0.004 0.000 1.019 137 N CA 1.831 54.873 53.050 -0.013 0.000 0.857 137 N CB -0.836 37.644 38.487 -0.011 0.000 0.997 137 N HN 0.342 nan 8.380 nan 0.000 0.426 138 I N 1.280 121.848 120.570 -0.004 0.000 2.226 138 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 138 I C 2.491 178.612 176.117 0.007 0.000 1.100 138 I CA 0.444 61.752 61.300 0.014 0.000 1.374 138 I CB -1.295 36.716 38.000 0.019 0.000 1.057 138 I HN -0.021 nan 8.210 nan 0.000 0.413 139 V N 0.954 120.863 119.914 -0.008 0.000 2.358 139 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 139 V C 2.424 178.512 176.094 -0.010 0.000 1.047 139 V CA 1.493 63.784 62.300 -0.015 0.000 1.035 139 V CB -0.765 31.061 31.823 0.006 0.000 0.658 139 V HN 0.401 nan 8.190 nan 0.000 0.452 140 E N 0.798 120.994 120.200 -0.006 0.000 2.110 140 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 140 E C 2.290 178.876 176.600 -0.023 0.000 0.988 140 E CA 1.375 57.768 56.400 -0.011 0.000 0.804 140 E CB -0.388 29.306 29.700 -0.010 0.000 0.745 140 E HN 0.601 nan 8.360 nan 0.000 0.458 141 A N 0.821 123.636 122.820 -0.010 0.000 1.969 141 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 141 A C 2.117 179.711 177.584 0.017 0.000 1.169 141 A CA 1.163 53.192 52.037 -0.014 0.000 0.635 141 A CB -0.392 18.633 19.000 0.042 0.000 0.810 141 A HN 0.139 nan 8.150 nan 0.000 0.445 142 M N -0.733 118.910 119.600 0.072 0.000 2.159 142 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 142 M C 1.937 178.293 176.300 0.094 0.000 1.063 142 M CA 1.423 56.813 55.300 0.150 0.000 1.110 142 M CB -0.401 32.185 32.600 -0.022 0.000 1.374 142 M HN 0.462 nan 8.290 nan 0.000 0.411 143 E N 0.178 120.379 120.200 0.002 0.000 2.130 143 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 143 E C 1.959 178.525 176.600 -0.057 0.000 0.998 143 E CA 0.959 57.354 56.400 -0.009 0.000 0.806 143 E CB -0.137 29.555 29.700 -0.014 0.000 0.738 143 E HN 0.451 nan 8.360 nan 0.000 0.459 144 R N 0.057 120.436 120.500 -0.201 0.000 2.241 144 R HA -0.102 4.238 4.340 -0.000 0.000 0.224 144 R C 1.677 177.758 176.300 -0.365 0.000 1.101 144 R CA 0.782 56.682 56.100 -0.333 0.000 0.995 144 R CB -0.544 29.423 30.300 -0.555 0.000 0.870 144 R HN 0.244 nan 8.270 nan 0.000 0.463 145 F N 0.489 120.448 119.950 0.013 0.000 2.797 145 F HA 0.246 4.773 4.527 -0.000 0.000 0.302 145 F C 1.780 177.597 175.800 0.027 0.000 1.130 145 F CA -0.101 57.911 58.000 0.021 0.000 1.387 145 F CB -0.396 38.617 39.000 0.022 0.000 1.107 145 F HN -0.039 nan 8.300 nan 0.000 0.577 146 G N -0.348 108.534 108.800 0.135 0.000 2.557 146 G HA2 0.514 4.474 3.960 -0.000 0.000 0.292 146 G HA3 0.514 4.474 3.960 -0.000 0.000 0.292 146 G C -0.512 174.432 174.900 0.074 0.000 1.237 146 G CA 0.035 45.197 45.100 0.102 0.000 0.978 146 G HN 0.224 nan 8.290 nan 0.000 0.498 147 S N -2.006 113.736 115.700 0.070 0.000 2.656 147 S HA 0.359 4.829 4.470 -0.000 0.000 0.273 147 S C 0.949 175.582 174.600 0.056 0.000 1.168 147 S CA -0.466 57.767 58.200 0.055 0.000 0.817 147 S CB 1.746 64.979 63.200 0.054 0.000 1.146 147 S HN 0.764 nan 8.310 nan 0.000 0.475 148 R N 1.334 121.859 120.500 0.041 0.000 2.117 148 R HA -0.202 4.138 4.340 -0.000 0.000 0.243 148 R C 1.550 177.874 176.300 0.040 0.000 1.143 148 R CA 2.536 58.657 56.100 0.035 0.000 0.968 148 R CB -0.834 29.475 30.300 0.015 0.000 0.863 148 R HN 0.886 nan 8.270 nan 0.000 0.444 149 N N -2.205 116.520 118.700 0.041 0.000 2.373 149 N HA 0.097 4.837 4.740 -0.000 0.000 0.181 149 N C 1.049 176.594 175.510 0.058 0.000 1.082 149 N CA 0.533 53.608 53.050 0.042 0.000 0.885 149 N CB 0.868 39.376 38.487 0.036 0.000 0.977 149 N HN 0.306 nan 8.380 nan 0.000 0.462 150 G N 0.430 109.270 108.800 0.066 0.000 2.213 150 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.236 150 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.236 150 G C -0.036 174.904 174.900 0.067 0.000 0.991 150 G CA 0.053 45.193 45.100 0.066 0.000 0.629 150 G HN 0.492 nan 8.290 nan 0.000 0.517 151 K N 2.191 122.633 120.400 0.070 0.000 2.448 151 K HA 0.430 4.750 4.320 -0.000 0.000 0.278 151 K C 0.986 177.638 176.600 0.088 0.000 1.009 151 K CA 0.671 57.005 56.287 0.078 0.000 0.995 151 K CB 0.216 32.757 32.500 0.068 0.000 0.917 151 K HN 0.384 nan 8.250 nan 0.000 0.481 152 T N 0.099 114.712 114.554 0.099 0.000 2.907 152 T HA 0.147 4.497 4.350 -0.000 0.000 0.284 152 T C 1.033 175.799 174.700 0.110 0.000 1.004 152 T CA -0.509 61.663 62.100 0.120 0.000 1.063 152 T CB 1.632 70.575 68.868 0.124 0.000 0.992 152 T HN 0.555 nan 8.240 nan 0.000 0.483 153 S N 0.831 116.620 115.700 0.148 0.000 2.524 153 S HA 0.252 4.722 4.470 -0.000 0.000 0.216 153 S C 0.471 175.127 174.600 0.094 0.000 0.987 153 S CA -0.272 58.007 58.200 0.132 0.000 0.909 153 S CB -0.248 63.054 63.200 0.169 0.000 0.781 153 S HN 0.728 nan 8.310 nan 0.000 0.521 154 K N 0.675 121.097 120.400 0.036 0.000 2.482 154 K HA 0.427 4.747 4.320 -0.000 0.000 0.257 154 K C -1.460 175.064 176.600 -0.127 0.000 0.969 154 K CA -0.796 55.415 56.287 -0.126 0.000 0.842 154 K CB 2.035 34.288 32.500 -0.412 0.000 1.359 154 K HN 0.003 nan 8.250 nan 0.000 0.441 155 K N 2.691 123.023 120.400 -0.114 0.000 2.316 155 K HA 0.269 4.588 4.320 -0.000 0.000 0.289 155 K C -0.747 175.807 176.600 -0.077 0.000 1.070 155 K CA -0.146 56.109 56.287 -0.054 0.000 0.928 155 K CB 0.297 32.778 32.500 -0.032 0.000 1.039 155 K HN 0.434 nan 8.250 nan 0.000 0.480 156 I N 5.424 125.994 120.570 0.001 0.000 2.328 156 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 156 I C -0.085 176.132 176.117 0.167 0.000 1.012 156 I CA -0.710 60.618 61.300 0.047 0.000 1.195 156 I CB 1.340 39.396 38.000 0.093 0.000 1.350 156 I HN 0.709 nan 8.210 nan 0.000 0.464 157 T N 3.352 117.984 114.554 0.130 0.000 2.907 157 T HA 0.604 4.954 4.350 -0.000 0.000 0.292 157 T C -0.226 174.562 174.700 0.147 0.000 1.043 157 T CA -0.761 61.420 62.100 0.136 0.000 1.003 157 T CB 2.174 71.081 68.868 0.065 0.000 1.084 157 T HN 0.318 nan 8.240 nan 0.000 0.483 158 I N 2.694 123.318 120.570 0.090 0.000 2.260 158 I HA 0.277 4.447 4.170 -0.000 0.000 0.297 158 I C 1.677 177.805 176.117 0.017 0.000 1.143 158 I CA -0.689 60.611 61.300 -0.000 0.000 1.271 158 I CB 0.336 38.180 38.000 -0.261 0.000 1.461 158 I HN 0.971 nan 8.210 nan 0.000 0.530 159 A N 4.203 127.063 122.820 0.066 0.000 1.972 159 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 159 A C 0.752 178.378 177.584 0.069 0.000 1.169 159 A CA 1.434 53.510 52.037 0.064 0.000 0.635 159 A CB -0.088 18.958 19.000 0.076 0.000 0.810 159 A HN 0.663 nan 8.150 nan 0.000 0.446 160 D N -3.358 117.102 120.400 0.101 0.000 2.623 160 D HA 0.495 5.135 4.640 -0.000 0.000 0.241 160 D C -1.391 174.958 176.300 0.081 0.000 1.241 160 D CA 0.236 54.303 54.000 0.111 0.000 0.788 160 D CB 1.753 42.681 40.800 0.212 0.000 1.413 160 D HN 0.547 nan 8.370 nan 0.000 0.429 161 C N 0.492 119.729 119.300 -0.106 0.000 3.284 161 C HA 1.101 5.561 4.460 -0.000 0.000 0.338 161 C C 0.054 174.621 174.990 -0.705 0.000 1.237 161 C CA 0.032 58.776 59.018 -0.457 0.000 1.276 161 C CB 1.107 28.788 27.740 -0.098 0.000 1.601 161 C HN 0.844 nan 8.230 nan 0.000 0.494 162 G N 0.671 108.780 108.800 -1.152 0.000 2.341 162 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 162 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 162 G C -2.387 172.353 174.900 -0.267 0.000 1.274 162 G CA -0.414 44.371 45.100 -0.526 0.000 0.853 162 G HN 1.091 nan 8.290 nan 0.000 0.493 163 Q N -0.360 119.464 119.800 0.039 0.000 2.316 163 Q HA 0.650 4.990 4.340 -0.000 0.000 0.264 163 Q C 0.188 176.317 176.000 0.215 0.000 0.987 163 Q CA -0.723 55.150 55.803 0.117 0.000 0.852 163 Q CB 1.755 30.523 28.738 0.050 0.000 1.287 163 Q HN 0.447 nan 8.270 nan 0.000 0.448 164 L N 1.898 123.249 121.223 0.213 0.000 2.189 164 L HA 0.232 4.572 4.340 -0.000 0.000 0.199 164 L C 0.266 177.185 176.870 0.081 0.000 1.074 164 L CA 0.838 55.770 54.840 0.153 0.000 0.783 164 L CB 0.282 42.420 42.059 0.132 0.000 0.955 164 L HN 0.686 nan 8.230 nan 0.000 0.460 165 E N 0.000 120.241 120.200 0.068 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.426 56.400 0.044 0.000 0.976 165 E CB 0.000 29.719 29.700 0.032 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440