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 1pgr_1_G DATA FIRST_RESID 8 DATA SEQUENCE SSLPQSFLLK CLEQVRKIQG DGAALQEKLc ATYKLcHPEE LVLLGHSLGI DATA SEQUENCE PWAPLSScPS XXXQLAGcLS QLHSGLFLYQ GLLQALEGIS PELGPTLDTL DATA SEQUENCE QLDVADFATT IWQQMEELGM APALQPTQGA MPAFASAFQR RAGGVLVASH DATA SEQUENCE LQSFLEVSYR VLRHLAQP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.592 174.600 -0.013 0.000 1.055 8 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 8 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 9 S N 2.565 118.258 115.700 -0.012 0.000 2.461 9 S HA 0.321 4.791 4.470 0.000 0.000 0.228 9 S C 0.560 175.148 174.600 -0.021 0.000 1.005 9 S CA 0.128 58.316 58.200 -0.020 0.000 0.942 9 S CB -0.475 62.712 63.200 -0.021 0.000 0.776 9 S HN 0.567 nan 8.310 nan 0.000 0.514 10 L N 1.884 123.112 121.223 0.008 0.000 2.346 10 L HA 0.531 4.871 4.340 0.000 0.000 0.274 10 L C -2.822 174.085 176.870 0.063 0.000 1.007 10 L CA -2.618 52.247 54.840 0.041 0.000 0.818 10 L CB 1.552 43.695 42.059 0.140 0.000 1.284 10 L HN -0.114 nan 8.230 nan 0.000 0.424 11 P HA 0.047 nan 4.420 nan 0.000 0.271 11 P C 0.076 177.449 177.300 0.121 0.000 1.220 11 P CA -0.241 62.905 63.100 0.077 0.000 0.768 11 P CB 0.695 32.440 31.700 0.075 0.000 0.848 12 Q N 1.755 121.593 119.800 0.063 0.000 2.226 12 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 12 Q C 1.570 177.595 176.000 0.042 0.000 0.975 12 Q CA 1.922 57.749 55.803 0.040 0.000 0.866 12 Q CB -0.074 28.668 28.738 0.007 0.000 0.915 12 Q HN 0.595 nan 8.270 nan 0.000 0.440 13 S N -0.617 115.122 115.700 0.066 0.000 2.489 13 S HA -0.083 4.387 4.470 0.000 0.000 0.228 13 S C 1.587 176.245 174.600 0.097 0.000 0.995 13 S CA 0.297 58.532 58.200 0.058 0.000 0.934 13 S CB -0.383 62.851 63.200 0.057 0.000 0.771 13 S HN 0.417 nan 8.310 nan 0.000 0.522 14 F N 2.549 122.502 119.950 0.004 0.000 2.149 14 F HA 0.292 4.819 4.527 0.000 0.000 0.294 14 F C 1.721 177.539 175.800 0.029 0.000 1.095 14 F CA 0.697 58.711 58.000 0.023 0.000 1.276 14 F CB -0.488 38.524 39.000 0.019 0.000 1.023 14 F HN 0.115 nan 8.300 nan 0.000 0.480 15 L N -0.224 120.865 121.223 -0.222 0.000 2.131 15 L HA -0.211 4.129 4.340 0.000 0.000 0.210 15 L C 2.348 179.069 176.870 -0.248 0.000 1.092 15 L CA 0.558 55.200 54.840 -0.329 0.000 0.759 15 L CB -0.745 41.239 42.059 -0.125 0.000 0.903 15 L HN 0.235 nan 8.230 nan 0.000 0.435 16 L N -0.165 120.971 121.223 -0.145 0.000 2.056 16 L HA -0.184 4.156 4.340 0.000 0.000 0.207 16 L C 2.500 179.297 176.870 -0.121 0.000 1.078 16 L CA 1.750 56.525 54.840 -0.109 0.000 0.749 16 L CB -0.613 41.413 42.059 -0.056 0.000 0.901 16 L HN 0.128 nan 8.230 nan 0.000 0.433 17 K N -1.746 118.581 120.400 -0.122 0.000 2.097 17 K HA -0.138 4.182 4.320 0.000 0.000 0.205 17 K C 2.232 178.707 176.600 -0.208 0.000 1.050 17 K CA 1.373 57.591 56.287 -0.115 0.000 0.938 17 K CB -0.455 32.023 32.500 -0.036 0.000 0.718 17 K HN 0.327 nan 8.250 nan 0.000 0.442 18 C N 1.145 120.269 119.300 -0.293 0.000 2.413 18 C HA -0.107 4.354 4.460 0.000 0.000 0.276 18 C C 2.484 177.300 174.990 -0.291 0.000 1.236 18 C CA 0.725 59.575 59.018 -0.280 0.000 1.735 18 C CB -0.808 26.768 27.740 -0.274 0.000 2.031 18 C HN 0.425 nan 8.230 nan 0.000 0.474 19 L N 0.420 121.520 121.223 -0.206 0.000 2.191 19 L HA -0.162 4.178 4.340 0.000 0.000 0.212 19 L C 2.570 179.433 176.870 -0.011 0.000 1.103 19 L CA 1.636 56.409 54.840 -0.112 0.000 0.769 19 L CB -0.641 41.308 42.059 -0.183 0.000 0.908 19 L HN 0.514 nan 8.230 nan 0.000 0.438 20 E N -0.154 119.978 120.200 -0.113 0.000 2.086 20 E HA -0.192 4.158 4.350 0.000 0.000 0.190 20 E C 2.152 178.642 176.600 -0.184 0.000 0.975 20 E CA 0.611 56.951 56.400 -0.100 0.000 0.813 20 E CB 0.100 29.745 29.700 -0.091 0.000 0.768 20 E HN 0.492 nan 8.360 nan 0.000 0.457 21 Q N 0.161 119.743 119.800 -0.362 0.000 2.084 21 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 21 Q C 2.363 178.069 176.000 -0.490 0.000 0.978 21 Q CA 1.494 56.981 55.803 -0.526 0.000 0.844 21 Q CB 0.072 28.219 28.738 -0.986 0.000 0.898 21 Q HN 0.210 nan 8.270 nan 0.000 0.426 22 V N 1.183 120.815 119.914 -0.469 0.000 2.255 22 V HA -0.325 3.795 4.120 0.000 0.000 0.247 22 V C 2.260 178.310 176.094 -0.074 0.000 1.051 22 V CA 2.029 64.253 62.300 -0.126 0.000 1.018 22 V CB -0.510 31.382 31.823 0.116 0.000 0.641 22 V HN 0.328 nan 8.190 nan 0.000 0.445 23 R N -0.142 120.314 120.500 -0.074 0.000 2.070 23 R HA -0.200 4.140 4.340 0.000 0.000 0.233 23 R C 2.462 178.709 176.300 -0.089 0.000 1.137 23 R CA 1.825 57.862 56.100 -0.105 0.000 0.945 23 R CB -0.449 29.799 30.300 -0.088 0.000 0.845 23 R HN 0.454 nan 8.270 nan 0.000 0.430 24 K N 1.113 121.459 120.400 -0.090 0.000 2.044 24 K HA -0.178 4.142 4.320 0.000 0.000 0.210 24 K C 1.997 178.565 176.600 -0.052 0.000 1.049 24 K CA 1.602 57.847 56.287 -0.070 0.000 0.927 24 K CB -0.126 32.327 32.500 -0.079 0.000 0.713 24 K HN 0.135 nan 8.250 nan 0.000 0.443 25 I N 0.829 121.369 120.570 -0.051 0.000 2.394 25 I HA -0.265 3.905 4.170 0.000 0.000 0.251 25 I C 2.300 178.410 176.117 -0.012 0.000 1.136 25 I CA 1.180 62.476 61.300 -0.007 0.000 1.425 25 I CB -0.185 37.843 38.000 0.045 0.000 1.079 25 I HN 0.313 nan 8.210 nan 0.000 0.425 26 Q N 0.381 120.161 119.800 -0.034 0.000 2.224 26 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 26 Q C 2.337 178.309 176.000 -0.046 0.000 0.970 26 Q CA 1.362 57.138 55.803 -0.044 0.000 0.865 26 Q CB -0.269 28.420 28.738 -0.081 0.000 0.922 26 Q HN 0.625 nan 8.270 nan 0.000 0.445 27 G N 1.041 109.812 108.800 -0.049 0.000 2.403 27 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 27 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 27 G C 0.943 175.822 174.900 -0.034 0.000 1.154 27 G CA 0.704 45.778 45.100 -0.044 0.000 0.784 27 G HN 0.214 nan 8.290 nan 0.000 0.538 28 D N 0.944 121.329 120.400 -0.026 0.000 2.117 28 D HA -0.064 4.576 4.640 0.000 0.000 0.198 28 D C 2.642 178.929 176.300 -0.021 0.000 0.982 28 D CA 1.282 55.271 54.000 -0.019 0.000 0.828 28 D CB -0.652 40.144 40.800 -0.007 0.000 0.967 28 D HN 0.318 nan 8.370 nan 0.000 0.464 29 G N 0.799 109.587 108.800 -0.020 0.000 2.422 29 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 29 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 29 G C 1.678 176.560 174.900 -0.030 0.000 1.140 29 G CA 0.936 46.022 45.100 -0.024 0.000 0.775 29 G HN 0.377 nan 8.290 nan 0.000 0.545 30 A N 0.862 123.663 122.820 -0.032 0.000 2.014 30 A HA 0.438 4.758 4.320 0.000 0.000 0.218 30 A C 2.706 180.267 177.584 -0.038 0.000 1.163 30 A CA 1.804 53.819 52.037 -0.036 0.000 0.652 30 A CB -0.455 18.522 19.000 -0.038 0.000 0.808 30 A HN 0.599 nan 8.150 nan 0.000 0.449 31 A N -0.189 122.609 122.820 -0.037 0.000 1.873 31 A HA 0.036 4.356 4.320 0.000 0.000 0.215 31 A C 2.095 179.653 177.584 -0.043 0.000 1.186 31 A CA 1.578 53.592 52.037 -0.039 0.000 0.616 31 A CB -0.679 18.300 19.000 -0.034 0.000 0.823 31 A HN 0.624 nan 8.150 nan 0.000 0.442 32 L N 0.026 121.225 121.223 -0.040 0.000 1.970 32 L HA -0.256 4.084 4.340 0.000 0.000 0.212 32 L C 2.534 179.375 176.870 -0.048 0.000 1.071 32 L CA 2.609 57.423 54.840 -0.043 0.000 0.751 32 L CB -0.887 41.149 42.059 -0.039 0.000 0.889 32 L HN 0.527 nan 8.230 nan 0.000 0.432 33 Q N -0.779 118.994 119.800 -0.045 0.000 2.135 33 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 33 Q C 2.179 178.144 176.000 -0.057 0.000 0.981 33 Q CA 2.039 57.813 55.803 -0.048 0.000 0.856 33 Q CB -0.173 28.539 28.738 -0.042 0.000 0.902 33 Q HN 0.610 nan 8.270 nan 0.000 0.425 34 E N 0.372 120.538 120.200 -0.057 0.000 2.106 34 E HA -0.192 4.158 4.350 0.000 0.000 0.192 34 E C 1.783 178.338 176.600 -0.076 0.000 0.984 34 E CA 0.934 57.297 56.400 -0.063 0.000 0.806 34 E CB 0.125 29.792 29.700 -0.055 0.000 0.750 34 E HN 0.003 nan 8.360 nan 0.000 0.458 35 K N 0.488 120.840 120.400 -0.080 0.000 2.097 35 K HA -0.057 4.263 4.320 0.000 0.000 0.205 35 K C 1.713 178.217 176.600 -0.159 0.000 1.050 35 K CA 0.933 57.153 56.287 -0.112 0.000 0.938 35 K CB -0.121 32.321 32.500 -0.097 0.000 0.718 35 K HN 0.090 nan 8.250 nan 0.000 0.442 36 L N -0.343 120.821 121.223 -0.099 0.000 2.093 36 L HA -0.170 4.170 4.340 0.000 0.000 0.208 36 L C 2.594 179.440 176.870 -0.039 0.000 1.085 36 L CA 1.060 55.874 54.840 -0.045 0.000 0.755 36 L CB -0.445 41.633 42.059 0.033 0.000 0.904 36 L HN 0.377 nan 8.230 nan 0.000 0.435 37 c N -0.118 118.447 118.600 -0.058 0.000 2.466 37 c HA -0.003 4.567 4.570 0.000 0.000 0.278 37 c C 3.057 177.109 174.090 -0.063 0.000 1.288 37 c CA 0.746 57.044 56.329 -0.052 0.000 1.722 37 c CB -0.582 41.877 42.510 -0.084 0.000 2.017 37 c HN 0.537 nan 8.230 nan 0.000 0.488 38 A N -0.484 122.277 122.820 -0.097 0.000 1.968 38 A HA -0.042 4.278 4.320 0.000 0.000 0.217 38 A C 2.243 179.741 177.584 -0.145 0.000 1.169 38 A CA 2.298 54.276 52.037 -0.099 0.000 0.638 38 A CB -0.893 18.049 19.000 -0.097 0.000 0.812 38 A HN 0.623 nan 8.150 nan 0.000 0.446 39 T N -2.191 112.198 114.554 -0.275 0.000 3.051 39 T HA 0.105 4.455 4.350 0.000 0.000 0.255 39 T C 0.434 174.843 174.700 -0.486 0.000 1.085 39 T CA 0.963 62.768 62.100 -0.491 0.000 1.109 39 T CB -0.134 68.234 68.868 -0.834 0.000 0.921 39 T HN 0.549 nan 8.240 nan 0.000 0.488 40 Y N -0.031 120.274 120.300 0.008 0.000 2.728 40 Y HA 0.425 4.975 4.550 0.000 0.000 0.256 40 Y C 0.692 176.616 175.900 0.040 0.000 1.112 40 Y CA -1.488 56.629 58.100 0.029 0.000 1.240 40 Y CB 0.185 38.668 38.460 0.038 0.000 1.337 40 Y HN -0.082 nan 8.280 nan 0.000 0.559 41 K N 0.679 121.161 120.400 0.136 0.000 3.088 41 K HA -0.204 4.116 4.320 0.000 0.000 0.273 41 K C -0.524 176.151 176.600 0.126 0.000 1.111 41 K CA 0.562 56.911 56.287 0.104 0.000 0.803 41 K CB -1.633 30.928 32.500 0.102 0.000 1.226 41 K HN 0.363 nan 8.250 nan 0.000 0.485 42 L N 0.838 122.140 121.223 0.133 0.000 2.302 42 L HA 0.100 4.440 4.340 0.000 0.000 0.285 42 L C 0.926 177.808 176.870 0.019 0.000 1.090 42 L CA -0.503 54.409 54.840 0.119 0.000 0.866 42 L CB 0.745 42.882 42.059 0.130 0.000 1.244 42 L HN 0.209 nan 8.230 nan 0.000 0.435 43 c N 0.837 119.414 118.600 -0.039 0.000 3.386 43 c HA 0.277 4.847 4.570 0.000 0.000 0.279 43 c C 0.016 173.650 174.090 -0.759 0.000 1.508 43 c CA -0.492 55.616 56.329 -0.368 0.000 1.801 43 c CB -1.128 41.104 42.510 -0.464 0.000 2.798 43 c HN 0.751 nan 8.230 nan 0.000 0.605 44 H N -0.435 118.652 119.070 0.029 0.000 3.093 44 H HA 0.179 4.735 4.556 0.000 0.000 0.311 44 H C -2.201 173.141 175.328 0.024 0.000 1.294 44 H CA -1.048 55.015 56.048 0.025 0.000 1.628 44 H CB 0.393 30.170 29.762 0.026 0.000 1.874 44 H HN -0.127 nan 8.280 nan 0.000 0.574 45 P HA -0.199 nan 4.420 nan 0.000 0.222 45 P C 0.571 177.908 177.300 0.063 0.000 1.142 45 P CA 1.106 64.240 63.100 0.056 0.000 0.788 45 P CB 0.620 32.343 31.700 0.038 0.000 0.767 46 E N 0.779 121.032 120.200 0.089 0.000 2.118 46 E HA -0.188 4.162 4.350 0.000 0.000 0.195 46 E C 1.998 178.629 176.600 0.052 0.000 0.992 46 E CA 1.241 57.679 56.400 0.064 0.000 0.804 46 E CB -0.689 29.053 29.700 0.070 0.000 0.741 46 E HN 0.489 nan 8.360 nan 0.000 0.458 47 E N 0.119 120.366 120.200 0.077 0.000 2.208 47 E HA -0.076 4.274 4.350 0.000 0.000 0.193 47 E C 1.749 178.390 176.600 0.068 0.000 0.988 47 E CA 0.588 57.028 56.400 0.066 0.000 0.828 47 E CB 0.008 29.758 29.700 0.084 0.000 0.763 47 E HN 0.285 nan 8.360 nan 0.000 0.478 48 L N 0.421 121.680 121.223 0.061 0.000 2.509 48 L HA -0.035 4.305 4.340 0.000 0.000 0.222 48 L C 2.154 179.016 176.870 -0.013 0.000 1.123 48 L CA -0.121 54.744 54.840 0.042 0.000 0.856 48 L CB -0.054 42.012 42.059 0.011 0.000 0.985 48 L HN -0.006 nan 8.230 nan 0.000 0.456 49 V N 0.985 120.879 119.914 -0.033 0.000 2.242 49 V HA -0.389 3.731 4.120 0.000 0.000 0.257 49 V C 2.391 178.357 176.094 -0.213 0.000 1.073 49 V CA 2.383 64.619 62.300 -0.107 0.000 1.058 49 V CB -0.651 31.122 31.823 -0.082 0.000 0.664 49 V HN 0.400 nan 8.190 nan 0.000 0.451 50 L N -1.187 119.967 121.223 -0.116 0.000 2.265 50 L HA -0.158 4.182 4.340 0.000 0.000 0.215 50 L C 2.121 179.002 176.870 0.017 0.000 1.117 50 L CA 1.021 55.829 54.840 -0.054 0.000 0.782 50 L CB -0.592 41.553 42.059 0.143 0.000 0.914 50 L HN 0.273 nan 8.230 nan 0.000 0.441 51 L N -0.389 120.833 121.223 -0.002 0.000 2.395 51 L HA 0.043 4.383 4.340 0.000 0.000 0.218 51 L C 2.491 179.344 176.870 -0.028 0.000 1.130 51 L CA 1.281 56.145 54.840 0.040 0.000 0.826 51 L CB -1.418 40.687 42.059 0.078 0.000 0.941 51 L HN 0.173 nan 8.230 nan 0.000 0.451 52 G N -1.213 107.500 108.800 -0.144 0.000 2.422 52 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 52 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 52 G C 1.361 176.194 174.900 -0.110 0.000 1.146 52 G CA 0.932 45.933 45.100 -0.165 0.000 0.769 52 G HN 0.450 nan 8.290 nan 0.000 0.547 53 H N 1.019 120.069 119.070 -0.033 0.000 2.254 53 H HA -0.094 4.462 4.556 0.000 0.000 0.294 53 H C 3.117 178.423 175.328 -0.037 0.000 1.071 53 H CA 1.603 57.631 56.048 -0.034 0.000 1.228 53 H CB -0.190 29.558 29.762 -0.023 0.000 1.358 53 H HN 0.369 nan 8.280 nan 0.000 0.495 54 S N 1.269 117.053 115.700 0.140 0.000 2.404 54 S HA -0.255 4.215 4.470 0.000 0.000 0.230 54 S C 2.286 176.881 174.600 -0.008 0.000 1.046 54 S CA 1.779 60.014 58.200 0.057 0.000 1.135 54 S CB -0.796 62.445 63.200 0.069 0.000 1.056 54 S HN 0.242 nan 8.310 nan 0.000 0.426 55 L N 1.129 122.337 121.223 -0.025 0.000 2.043 55 L HA -0.044 4.296 4.340 0.000 0.000 0.212 55 L C 1.867 178.613 176.870 -0.207 0.000 1.075 55 L CA 1.082 55.854 54.840 -0.114 0.000 0.752 55 L CB -1.311 40.737 42.059 -0.018 0.000 0.891 55 L HN 0.678 nan 8.230 nan 0.000 0.432 56 G N 0.381 109.112 108.800 -0.114 0.000 2.255 56 G HA2 -0.198 3.762 3.960 0.000 0.000 0.239 56 G HA3 -0.198 3.762 3.960 0.000 0.000 0.239 56 G C -0.008 174.826 174.900 -0.111 0.000 1.083 56 G CA -0.456 44.579 45.100 -0.109 0.000 0.826 56 G HN 0.131 nan 8.290 nan 0.000 0.493 57 I N 1.681 122.214 120.570 -0.062 0.000 2.436 57 I HA 0.230 4.400 4.170 0.000 0.000 0.289 57 I C -0.700 175.459 176.117 0.069 0.000 1.083 57 I CA -2.236 59.062 61.300 -0.003 0.000 1.372 57 I CB -0.275 37.676 38.000 -0.080 0.000 1.408 57 I HN 0.097 nan 8.210 nan 0.000 0.516 58 P HA 0.154 nan 4.420 nan 0.000 0.277 58 P C -1.156 176.326 177.300 0.304 0.000 1.276 58 P CA -0.349 62.815 63.100 0.106 0.000 0.788 58 P CB 0.990 32.685 31.700 -0.008 0.000 1.114 59 W N -0.227 121.068 121.300 -0.007 0.000 2.587 59 W HA 0.512 5.172 4.660 0.000 0.000 0.324 59 W C -0.808 175.661 176.519 -0.083 0.000 1.008 59 W CA -1.136 56.193 57.345 -0.027 0.000 1.265 59 W CB 0.980 30.389 29.460 -0.085 0.000 1.328 59 W HN 0.415 nan 8.180 nan 0.000 0.432 60 A N 7.647 130.414 122.820 -0.088 0.000 2.505 60 A HA 0.366 4.686 4.320 0.000 0.000 0.271 60 A C -2.044 175.475 177.584 -0.108 0.000 1.112 60 A CA -0.593 51.303 52.037 -0.235 0.000 0.781 60 A CB -0.528 18.116 19.000 -0.594 0.000 1.059 60 A HN 0.283 nan 8.150 nan 0.000 0.508 61 P HA 0.264 nan 4.420 nan 0.000 0.295 61 P C -0.494 176.847 177.300 0.068 0.000 1.354 61 P CA -0.262 62.827 63.100 -0.018 0.000 0.814 61 P CB 1.022 32.721 31.700 -0.000 0.000 0.935 62 L N 2.617 123.892 121.223 0.086 0.000 2.821 62 L HA 0.043 4.383 4.340 0.000 0.000 0.239 62 L C 1.160 178.053 176.870 0.039 0.000 1.391 62 L CA -0.167 54.732 54.840 0.099 0.000 1.231 62 L CB -0.753 41.341 42.059 0.059 0.000 1.598 62 L HN 0.458 nan 8.230 nan 0.000 0.428 63 S N 0.637 116.361 115.700 0.039 0.000 3.731 63 S HA -0.227 4.243 4.470 0.000 0.000 0.394 63 S C 1.068 175.678 174.600 0.018 0.000 0.700 63 S CA 0.563 58.779 58.200 0.026 0.000 1.881 63 S CB -0.598 62.623 63.200 0.035 0.000 1.196 63 S HN 0.673 nan 8.310 nan 0.000 0.566 64 S N 2.940 118.642 115.700 0.005 0.000 3.230 64 S HA -0.227 4.243 4.470 0.000 0.000 0.309 64 S C 0.474 175.074 174.600 0.001 0.000 0.859 64 S CA 0.822 59.021 58.200 -0.002 0.000 1.323 64 S CB -2.203 60.997 63.200 -0.000 0.000 0.875 64 S HN 1.572 nan 8.310 nan 0.000 0.469 65 c N 2.611 121.212 118.600 0.001 0.000 2.439 65 c HA 0.697 5.267 4.570 0.000 0.000 0.298 65 c C -1.140 172.947 174.090 -0.005 0.000 1.094 65 c CA -1.718 54.614 56.329 0.005 0.000 1.609 65 c CB 0.517 43.038 42.510 0.020 0.000 1.723 65 c HN 0.422 nan 8.230 nan 0.000 0.423 66 P HA 0.097 nan 4.420 nan 0.000 0.230 66 P C 0.723 178.026 177.300 0.006 0.000 1.168 66 P CA 1.079 64.164 63.100 -0.025 0.000 0.793 66 P CB 0.396 32.064 31.700 -0.054 0.000 0.851 72 L N 0.893 122.123 121.223 0.012 0.000 2.021 72 L HA -0.252 4.088 4.340 0.000 0.000 0.215 72 L C 3.025 179.899 176.870 0.005 0.000 1.074 72 L CA 2.397 57.248 54.840 0.017 0.000 0.760 72 L CB -0.673 41.395 42.059 0.016 0.000 0.889 72 L HN 0.963 nan 8.230 nan 0.000 0.433 73 A N 0.174 122.984 122.820 -0.016 0.000 1.948 73 A HA -0.198 4.122 4.320 0.000 0.000 0.220 73 A C 2.345 179.921 177.584 -0.013 0.000 1.177 73 A CA 2.104 54.119 52.037 -0.037 0.000 0.636 73 A CB -1.151 17.822 19.000 -0.045 0.000 0.815 73 A HN 0.515 nan 8.150 nan 0.000 0.449 74 G N -2.077 106.727 108.800 0.007 0.000 2.426 74 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 74 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 74 G C 1.653 176.580 174.900 0.045 0.000 1.156 74 G CA 1.066 46.182 45.100 0.026 0.000 0.802 74 G HN 0.570 nan 8.290 nan 0.000 0.534 75 c N -0.310 118.315 118.600 0.041 0.000 2.505 75 c HA 0.263 4.833 4.570 0.000 0.000 0.279 75 c C 2.648 176.779 174.090 0.068 0.000 1.316 75 c CA 0.428 56.788 56.329 0.052 0.000 1.720 75 c CB -0.812 41.720 42.510 0.037 0.000 2.050 75 c HN 0.312 nan 8.230 nan 0.000 0.493 76 L N 1.895 123.156 121.223 0.064 0.000 2.191 76 L HA -0.075 4.265 4.340 0.000 0.000 0.212 76 L C 2.769 179.703 176.870 0.107 0.000 1.103 76 L CA 2.520 57.412 54.840 0.087 0.000 0.769 76 L CB -0.410 41.699 42.059 0.083 0.000 0.908 76 L HN 0.599 nan 8.230 nan 0.000 0.438 77 S N -2.298 113.458 115.700 0.093 0.000 2.414 77 S HA -0.151 4.319 4.470 0.000 0.000 0.227 77 S C 1.820 176.543 174.600 0.206 0.000 1.022 77 S CA 0.527 58.815 58.200 0.147 0.000 0.958 77 S CB -0.398 62.861 63.200 0.098 0.000 0.797 77 S HN 0.585 nan 8.310 nan 0.000 0.493 78 Q N 0.534 120.429 119.800 0.159 0.000 2.119 78 Q HA 0.082 4.422 4.340 0.000 0.000 0.201 78 Q C 2.124 178.276 176.000 0.253 0.000 0.972 78 Q CA 1.214 57.124 55.803 0.178 0.000 0.847 78 Q CB -0.383 28.436 28.738 0.135 0.000 0.903 78 Q HN 0.477 nan 8.270 nan 0.000 0.433 79 L N 0.177 121.526 121.223 0.211 0.000 2.017 79 L HA -0.232 4.108 4.340 0.000 0.000 0.208 79 L C 2.671 179.698 176.870 0.261 0.000 1.073 79 L CA 1.512 56.481 54.840 0.216 0.000 0.745 79 L CB -0.426 41.667 42.059 0.057 0.000 0.894 79 L HN 0.380 nan 8.230 nan 0.000 0.432 80 H N -0.953 118.196 119.070 0.132 0.000 2.387 80 H HA -0.127 4.429 4.556 0.000 0.000 0.299 80 H C 2.213 177.662 175.328 0.201 0.000 1.090 80 H CA 1.754 57.887 56.048 0.141 0.000 1.332 80 H CB 0.197 30.083 29.762 0.206 0.000 1.386 80 H HN 0.498 nan 8.280 nan 0.000 0.516 81 S N -0.253 115.590 115.700 0.238 0.000 2.387 81 S HA -0.029 4.441 4.470 0.000 0.000 0.226 81 S C 2.498 177.130 174.600 0.054 0.000 1.026 81 S CA 0.738 59.037 58.200 0.164 0.000 0.972 81 S CB -0.976 62.347 63.200 0.205 0.000 0.814 81 S HN 0.503 nan 8.310 nan 0.000 0.477 82 G N 2.573 111.424 108.800 0.084 0.000 2.491 82 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 82 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 82 G C 1.462 176.262 174.900 -0.166 0.000 1.180 82 G CA 1.138 46.096 45.100 -0.236 0.000 0.774 82 G HN 0.501 nan 8.290 nan 0.000 0.562 83 L N -0.819 120.483 121.223 0.133 0.000 2.042 83 L HA -0.047 4.293 4.340 0.000 0.000 0.210 83 L C 2.599 179.521 176.870 0.087 0.000 1.076 83 L CA 1.052 56.004 54.840 0.186 0.000 0.749 83 L CB -0.519 41.617 42.059 0.128 0.000 0.893 83 L HN 0.188 nan 8.230 nan 0.000 0.432 84 F N 0.611 120.422 119.950 -0.231 0.000 2.216 84 F HA -0.221 4.306 4.527 0.000 0.000 0.300 84 F C 2.128 177.829 175.800 -0.166 0.000 1.085 84 F CA 1.306 59.153 58.000 -0.254 0.000 1.326 84 F CB -0.216 38.548 39.000 -0.393 0.000 1.027 84 F HN -0.048 nan 8.300 nan 0.000 0.497 85 L N -0.775 120.271 121.223 -0.295 0.000 2.072 85 L HA -0.155 4.185 4.340 0.000 0.000 0.205 85 L C 1.991 178.626 176.870 -0.392 0.000 1.079 85 L CA 1.782 56.358 54.840 -0.440 0.000 0.752 85 L CB -1.199 40.566 42.059 -0.491 0.000 0.906 85 L HN 0.096 nan 8.230 nan 0.000 0.436 86 Y N 0.448 120.652 120.300 -0.159 0.000 2.352 86 Y HA -0.205 4.345 4.550 0.000 0.000 0.292 86 Y C 2.627 178.486 175.900 -0.069 0.000 1.136 86 Y CA 1.509 59.555 58.100 -0.090 0.000 1.227 86 Y CB -0.672 37.751 38.460 -0.062 0.000 0.991 86 Y HN 0.515 nan 8.280 nan 0.000 0.545 87 Q N -0.958 118.869 119.800 0.044 0.000 2.378 87 Q HA 0.012 4.352 4.340 0.000 0.000 0.205 87 Q C 2.175 178.137 176.000 -0.064 0.000 0.954 87 Q CA 1.154 56.970 55.803 0.022 0.000 0.901 87 Q CB -0.454 28.318 28.738 0.056 0.000 0.981 87 Q HN 0.368 nan 8.270 nan 0.000 0.483 88 G N 1.877 110.575 108.800 -0.171 0.000 2.404 88 G HA2 -0.091 3.869 3.960 0.000 0.000 0.213 88 G HA3 -0.091 3.869 3.960 0.000 0.000 0.213 88 G C 1.461 176.322 174.900 -0.066 0.000 1.189 88 G CA 0.433 45.418 45.100 -0.193 0.000 0.796 88 G HN 0.222 nan 8.290 nan 0.000 0.532 89 L N 0.135 121.339 121.223 -0.032 0.000 2.012 89 L HA -0.077 4.263 4.340 0.000 0.000 0.210 89 L C 2.905 179.811 176.870 0.060 0.000 1.073 89 L CA 0.815 55.712 54.840 0.094 0.000 0.748 89 L CB -0.525 41.603 42.059 0.116 0.000 0.891 89 L HN 0.165 nan 8.230 nan 0.000 0.431 90 L N -0.738 120.499 121.223 0.023 0.000 2.191 90 L HA -0.221 4.119 4.340 0.000 0.000 0.212 90 L C 2.613 179.466 176.870 -0.028 0.000 1.103 90 L CA 0.814 55.641 54.840 -0.021 0.000 0.769 90 L CB -0.336 41.730 42.059 0.011 0.000 0.908 90 L HN 0.293 nan 8.230 nan 0.000 0.438 91 Q N -0.015 119.781 119.800 -0.006 0.000 2.083 91 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 91 Q C 2.314 178.322 176.000 0.014 0.000 0.969 91 Q CA 1.650 57.451 55.803 -0.003 0.000 0.838 91 Q CB -0.175 28.557 28.738 -0.011 0.000 0.900 91 Q HN 0.420 nan 8.270 nan 0.000 0.436 92 A N 0.384 123.239 122.820 0.058 0.000 1.948 92 A HA -0.172 4.148 4.320 0.000 0.000 0.220 92 A C 1.875 179.539 177.584 0.134 0.000 1.177 92 A CA 1.372 53.507 52.037 0.163 0.000 0.636 92 A CB -0.935 18.276 19.000 0.350 0.000 0.815 92 A HN 0.471 nan 8.150 nan 0.000 0.449 93 L N 0.113 121.282 121.223 -0.090 0.000 2.651 93 L HA -0.125 4.215 4.340 0.000 0.000 0.236 93 L C 0.269 177.076 176.870 -0.106 0.000 1.173 93 L CA 0.384 55.062 54.840 -0.269 0.000 0.843 93 L CB -0.796 41.051 42.059 -0.354 0.000 0.964 93 L HN 0.436 nan 8.230 nan 0.000 0.454 94 E N 0.182 120.364 120.200 -0.030 0.000 2.216 94 E HA -0.317 4.033 4.350 0.000 0.000 0.219 94 E C 1.308 177.895 176.600 -0.021 0.000 1.317 94 E CA 0.829 57.222 56.400 -0.011 0.000 0.716 94 E CB -1.908 27.798 29.700 0.010 0.000 1.135 94 E HN 0.728 nan 8.360 nan 0.000 0.359 95 G N -0.796 107.983 108.800 -0.035 0.000 2.241 95 G HA2 -0.442 3.518 3.960 0.000 0.000 0.244 95 G HA3 -0.442 3.518 3.960 0.000 0.000 0.244 95 G C 1.018 175.902 174.900 -0.027 0.000 0.998 95 G CA 0.435 45.520 45.100 -0.024 0.000 0.621 95 G HN 0.461 nan 8.290 nan 0.000 0.519 96 I N -1.199 119.343 120.570 -0.047 0.000 4.407 96 I HA -0.347 3.823 4.170 0.000 0.000 0.066 96 I C 0.768 176.889 176.117 0.005 0.000 0.591 96 I CA 2.584 63.858 61.300 -0.044 0.000 1.050 96 I CB -1.589 36.394 38.000 -0.028 0.000 0.939 96 I HN 1.965 nan 8.210 nan 0.000 0.169 97 S N -1.801 113.920 115.700 0.035 0.000 2.712 97 S HA 0.301 4.771 4.470 0.000 0.000 0.279 97 S C -2.289 172.342 174.600 0.052 0.000 1.025 97 S CA -0.491 57.745 58.200 0.060 0.000 0.861 97 S CB 1.834 65.114 63.200 0.133 0.000 1.091 97 S HN -0.002 nan 8.310 nan 0.000 0.457 98 P HA -0.193 nan 4.420 nan 0.000 0.216 98 P C 1.186 178.498 177.300 0.019 0.000 1.154 98 P CA 1.496 64.612 63.100 0.027 0.000 0.865 98 P CB -0.001 31.715 31.700 0.026 0.000 0.789 99 E N -0.749 119.468 120.200 0.027 0.000 2.265 99 E HA -0.084 4.266 4.350 0.000 0.000 0.196 99 E C 1.979 178.563 176.600 -0.027 0.000 0.996 99 E CA 0.758 57.151 56.400 -0.011 0.000 0.832 99 E CB -0.277 29.398 29.700 -0.042 0.000 0.756 99 E HN 0.287 nan 8.360 nan 0.000 0.491 100 L N -1.370 119.854 121.223 0.002 0.000 2.575 100 L HA 0.176 4.516 4.340 0.000 0.000 0.228 100 L C 2.171 179.036 176.870 -0.009 0.000 1.075 100 L CA 0.614 55.449 54.840 -0.009 0.000 0.867 100 L CB -0.110 41.960 42.059 0.017 0.000 1.097 100 L HN 0.059 nan 8.230 nan 0.000 0.485 101 G N 1.730 110.529 108.800 -0.001 0.000 2.574 101 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 101 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 101 G C -0.487 174.408 174.900 -0.007 0.000 1.173 101 G CA 1.353 46.450 45.100 -0.004 0.000 0.772 101 G HN 0.293 nan 8.290 nan 0.000 0.585 102 P HA -0.110 nan 4.420 nan 0.000 0.214 102 P C 1.860 179.153 177.300 -0.012 0.000 1.163 102 P CA 2.140 65.235 63.100 -0.009 0.000 0.883 102 P CB -0.506 31.187 31.700 -0.011 0.000 0.788 103 T N 0.816 115.358 114.554 -0.019 0.000 2.684 103 T HA -0.161 4.189 4.350 0.000 0.000 0.267 103 T C 1.914 176.603 174.700 -0.019 0.000 1.036 103 T CA 1.398 63.485 62.100 -0.023 0.000 1.148 103 T CB -0.962 67.886 68.868 -0.034 0.000 0.863 103 T HN -0.003 nan 8.240 nan 0.000 0.436 104 L N 1.542 122.752 121.223 -0.021 0.000 2.046 104 L HA -0.063 4.277 4.340 0.000 0.000 0.208 104 L C 2.087 178.951 176.870 -0.010 0.000 1.077 104 L CA 1.983 56.810 54.840 -0.022 0.000 0.747 104 L CB -0.791 41.249 42.059 -0.032 0.000 0.896 104 L HN 0.176 nan 8.230 nan 0.000 0.432 105 D N -1.840 118.557 120.400 -0.005 0.000 2.182 105 D HA -0.189 4.451 4.640 0.000 0.000 0.201 105 D C 1.861 178.167 176.300 0.011 0.000 0.986 105 D CA 1.603 55.606 54.000 0.004 0.000 0.847 105 D CB 0.099 40.902 40.800 0.004 0.000 0.942 105 D HN 0.399 nan 8.370 nan 0.000 0.467 106 T N 0.031 114.588 114.554 0.006 0.000 2.668 106 T HA -0.131 4.219 4.350 0.000 0.000 0.262 106 T C 1.753 176.463 174.700 0.016 0.000 1.045 106 T CA 1.046 63.152 62.100 0.009 0.000 1.152 106 T CB -0.490 68.378 68.868 0.000 0.000 0.864 106 T HN 0.114 nan 8.240 nan 0.000 0.419 107 L N 1.441 122.670 121.223 0.010 0.000 2.043 107 L HA -0.138 4.202 4.340 0.000 0.000 0.212 107 L C 2.481 179.375 176.870 0.039 0.000 1.075 107 L CA 1.835 56.686 54.840 0.018 0.000 0.752 107 L CB -0.822 41.239 42.059 0.004 0.000 0.891 107 L HN 0.148 nan 8.230 nan 0.000 0.432 108 Q N -0.282 119.538 119.800 0.033 0.000 1.993 108 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 108 Q C 2.328 178.367 176.000 0.065 0.000 0.984 108 Q CA 2.365 58.196 55.803 0.046 0.000 0.837 108 Q CB -0.464 28.291 28.738 0.028 0.000 0.902 108 Q HN 0.646 nan 8.270 nan 0.000 0.423 109 L N 1.009 122.265 121.223 0.056 0.000 2.042 109 L HA -0.228 4.112 4.340 0.000 0.000 0.210 109 L C 2.137 179.058 176.870 0.086 0.000 1.076 109 L CA 1.400 56.280 54.840 0.065 0.000 0.749 109 L CB -0.522 41.566 42.059 0.049 0.000 0.893 109 L HN 0.143 nan 8.230 nan 0.000 0.432 110 D N -0.479 119.968 120.400 0.078 0.000 2.178 110 D HA -0.117 4.523 4.640 0.000 0.000 0.202 110 D C 2.317 178.711 176.300 0.158 0.000 0.974 110 D CA 1.022 55.078 54.000 0.093 0.000 0.841 110 D CB 0.056 40.888 40.800 0.054 0.000 0.953 110 D HN 0.136 nan 8.370 nan 0.000 0.478 111 V N 1.148 121.158 119.914 0.161 0.000 2.591 111 V HA -0.121 3.999 4.120 0.000 0.000 0.249 111 V C 2.464 178.692 176.094 0.224 0.000 1.053 111 V CA 1.397 63.830 62.300 0.222 0.000 1.068 111 V CB -0.469 31.462 31.823 0.180 0.000 0.689 111 V HN 0.138 nan 8.190 nan 0.000 0.462 112 A N 0.217 123.140 122.820 0.172 0.000 1.877 112 A HA -0.241 4.079 4.320 0.000 0.000 0.216 112 A C 1.979 179.678 177.584 0.192 0.000 1.186 112 A CA 2.101 54.237 52.037 0.165 0.000 0.620 112 A CB -0.631 18.444 19.000 0.126 0.000 0.822 112 A HN 0.514 nan 8.150 nan 0.000 0.443 113 D N -0.955 119.561 120.400 0.193 0.000 2.084 113 D HA -0.133 4.507 4.640 0.000 0.000 0.194 113 D C 1.621 178.114 176.300 0.321 0.000 0.990 113 D CA 1.111 55.237 54.000 0.211 0.000 0.826 113 D CB -0.540 40.360 40.800 0.166 0.000 0.971 113 D HN 0.343 nan 8.370 nan 0.000 0.453 114 F N 1.769 121.801 119.950 0.138 0.000 2.120 114 F HA -0.180 4.347 4.527 0.000 0.000 0.300 114 F C 2.182 178.117 175.800 0.224 0.000 1.095 114 F CA 1.091 59.187 58.000 0.160 0.000 1.249 114 F CB -0.808 38.275 39.000 0.139 0.000 0.995 114 F HN -0.064 nan 8.300 nan 0.000 0.480 115 A N -0.577 122.384 122.820 0.235 0.000 1.877 115 A HA -0.186 4.134 4.320 0.000 0.000 0.216 115 A C 2.257 180.056 177.584 0.358 0.000 1.186 115 A CA 2.381 54.525 52.037 0.177 0.000 0.620 115 A CB -1.390 17.666 19.000 0.093 0.000 0.822 115 A HN 0.410 nan 8.150 nan 0.000 0.443 116 T N -0.133 114.596 114.554 0.291 0.000 2.622 116 T HA -0.167 4.183 4.350 0.000 0.000 0.266 116 T C 2.039 176.928 174.700 0.316 0.000 1.047 116 T CA 2.084 64.355 62.100 0.285 0.000 1.159 116 T CB -0.871 68.121 68.868 0.207 0.000 0.863 116 T HN 0.533 nan 8.240 nan 0.000 0.422 117 T N 2.356 117.096 114.554 0.309 0.000 2.592 117 T HA -0.135 4.215 4.350 0.000 0.000 0.267 117 T C 1.955 176.863 174.700 0.346 0.000 1.060 117 T CA 1.493 63.789 62.100 0.326 0.000 1.167 117 T CB -0.617 68.495 68.868 0.408 0.000 0.863 117 T HN 0.312 nan 8.240 nan 0.000 0.431 118 I N -0.339 120.455 120.570 0.372 0.000 2.208 118 I HA -0.197 3.973 4.170 0.000 0.000 0.245 118 I C 2.457 178.661 176.117 0.145 0.000 1.097 118 I CA 1.388 62.881 61.300 0.322 0.000 1.363 118 I CB -0.424 37.699 38.000 0.204 0.000 1.051 118 I HN 0.512 nan 8.210 nan 0.000 0.413 119 W N 2.183 123.489 121.300 0.010 0.000 2.363 119 W HA -0.206 4.454 4.660 0.000 0.000 0.296 119 W C 2.363 178.810 176.519 -0.119 0.000 1.212 119 W CA 1.438 58.679 57.345 -0.174 0.000 1.260 119 W CB -0.130 29.199 29.460 -0.220 0.000 1.131 119 W HN 0.283 nan 8.180 nan 0.000 0.530 120 Q N -0.165 119.645 119.800 0.016 0.000 2.119 120 Q HA -0.272 4.068 4.340 0.000 0.000 0.201 120 Q C 2.090 177.972 176.000 -0.196 0.000 0.972 120 Q CA 1.573 57.338 55.803 -0.064 0.000 0.847 120 Q CB -0.424 28.345 28.738 0.052 0.000 0.903 120 Q HN 0.185 nan 8.270 nan 0.000 0.433 121 Q N 0.966 120.629 119.800 -0.228 0.000 2.020 121 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 121 Q C 1.953 177.690 176.000 -0.438 0.000 0.982 121 Q CA 1.630 57.179 55.803 -0.423 0.000 0.838 121 Q CB -0.125 28.077 28.738 -0.894 0.000 0.899 121 Q HN 0.325 nan 8.270 nan 0.000 0.423 122 M N -0.062 119.266 119.600 -0.453 0.000 2.106 122 M HA -0.226 4.254 4.480 0.000 0.000 0.259 122 M C 1.984 177.999 176.300 -0.475 0.000 1.068 122 M CA 1.936 56.954 55.300 -0.470 0.000 1.100 122 M CB -0.413 31.832 32.600 -0.591 0.000 1.351 122 M HN 0.311 nan 8.290 nan 0.000 0.404 123 E N 0.326 120.197 120.200 -0.549 0.000 2.072 123 E HA -0.230 4.120 4.350 0.000 0.000 0.191 123 E C 1.760 178.206 176.600 -0.257 0.000 0.985 123 E CA 1.571 57.723 56.400 -0.412 0.000 0.801 123 E CB -0.241 29.235 29.700 -0.373 0.000 0.750 123 E HN 0.667 nan 8.360 nan 0.000 0.452 124 E N 0.911 120.971 120.200 -0.233 0.000 2.409 124 E HA -0.135 4.215 4.350 0.000 0.000 0.198 124 E C 1.634 178.132 176.600 -0.171 0.000 1.024 124 E CA 0.666 56.964 56.400 -0.170 0.000 0.861 124 E CB -0.053 29.558 29.700 -0.148 0.000 0.788 124 E HN 0.257 nan 8.360 nan 0.000 0.521 125 L N 0.047 121.143 121.223 -0.211 0.000 2.693 125 L HA 0.341 4.681 4.340 0.000 0.000 0.235 125 L C 1.218 177.991 176.870 -0.161 0.000 1.127 125 L CA 0.149 54.881 54.840 -0.180 0.000 0.914 125 L CB 0.302 42.237 42.059 -0.207 0.000 1.193 125 L HN 0.398 nan 8.230 nan 0.000 0.502 126 G N 0.816 109.509 108.800 -0.177 0.000 2.179 126 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 126 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 126 G C 0.663 175.463 174.900 -0.165 0.000 1.010 126 G CA 0.651 45.658 45.100 -0.155 0.000 0.736 126 G HN 0.398 nan 8.290 nan 0.000 0.513 127 M N 0.026 119.498 119.600 -0.214 0.000 2.371 127 M HA 0.394 4.874 4.480 0.000 0.000 0.246 127 M C 1.571 177.715 176.300 -0.260 0.000 1.103 127 M CA 0.576 55.756 55.300 -0.200 0.000 1.010 127 M CB 0.578 33.065 32.600 -0.189 0.000 1.457 127 M HN 0.468 nan 8.290 nan 0.000 0.486 128 A N 1.899 124.492 122.820 -0.379 0.000 2.462 128 A HA 0.382 4.702 4.320 0.000 0.000 0.243 128 A C -2.219 175.204 177.584 -0.269 0.000 1.076 128 A CA -1.001 50.705 52.037 -0.551 0.000 0.773 128 A CB -0.653 17.821 19.000 -0.875 0.000 1.010 128 A HN 0.096 nan 8.150 nan 0.000 0.493 129 P HA 0.160 nan 4.420 nan 0.000 0.265 129 P C 0.902 178.234 177.300 0.054 0.000 1.193 129 P CA 0.678 63.789 63.100 0.019 0.000 0.765 129 P CB 0.838 32.621 31.700 0.138 0.000 0.823 130 A N 3.899 126.739 122.820 0.032 0.000 1.873 130 A HA -0.152 4.168 4.320 0.000 0.000 0.218 130 A C 0.956 178.582 177.584 0.069 0.000 1.193 130 A CA 1.304 53.362 52.037 0.035 0.000 0.629 130 A CB -1.043 17.969 19.000 0.021 0.000 0.826 130 A HN 0.515 nan 8.150 nan 0.000 0.447 131 L N 0.947 122.216 121.223 0.076 0.000 2.319 131 L HA 0.232 4.572 4.340 0.000 0.000 0.280 131 L C -0.312 176.627 176.870 0.116 0.000 1.099 131 L CA -0.152 54.735 54.840 0.078 0.000 0.828 131 L CB 0.995 43.090 42.059 0.060 0.000 1.150 131 L HN 0.387 nan 8.230 nan 0.000 0.442 132 Q N 5.522 125.375 119.800 0.088 0.000 2.261 132 Q HA 0.391 4.731 4.340 0.000 0.000 0.252 132 Q C -2.091 173.864 176.000 -0.075 0.000 0.915 132 Q CA -1.974 53.843 55.803 0.023 0.000 0.915 132 Q CB 0.122 28.839 28.738 -0.035 0.000 1.204 132 Q HN 0.458 nan 8.270 nan 0.000 0.421 133 P HA 0.053 nan 4.420 nan 0.000 0.268 133 P C -0.727 176.540 177.300 -0.056 0.000 1.204 133 P CA 0.226 63.269 63.100 -0.096 0.000 0.768 133 P CB 0.489 32.072 31.700 -0.195 0.000 0.842 134 T N -0.308 114.353 114.554 0.180 0.000 2.841 134 T HA 0.412 4.762 4.350 0.000 0.000 0.283 134 T C -0.315 174.576 174.700 0.318 0.000 1.000 134 T CA -1.037 61.198 62.100 0.224 0.000 0.977 134 T CB 1.397 70.320 68.868 0.091 0.000 0.979 134 T HN 0.148 nan 8.240 nan 0.000 0.446 135 Q N 1.291 121.236 119.800 0.241 0.000 2.395 135 Q HA 0.517 4.857 4.340 0.000 0.000 0.271 135 Q C 0.635 176.583 176.000 -0.088 0.000 1.026 135 Q CA 0.769 56.488 55.803 -0.140 0.000 0.900 135 Q CB 0.224 28.828 28.738 -0.223 0.000 1.266 135 Q HN 1.022 nan 8.270 nan 0.000 0.430 136 G N 0.973 109.682 108.800 -0.152 0.000 2.532 136 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 136 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 136 G C -1.115 173.729 174.900 -0.093 0.000 1.349 136 G CA -0.355 44.687 45.100 -0.096 0.000 1.038 136 G HN 0.820 nan 8.290 nan 0.000 0.518 137 A N 0.639 123.413 122.820 -0.076 0.000 2.457 137 A HA 0.482 4.802 4.320 0.000 0.000 0.298 137 A C 0.620 178.147 177.584 -0.096 0.000 1.288 137 A CA -0.232 51.760 52.037 -0.074 0.000 0.956 137 A CB -0.398 18.565 19.000 -0.062 0.000 1.135 137 A HN 0.408 nan 8.150 nan 0.000 0.535 138 M N 2.734 122.277 119.600 -0.096 0.000 2.238 138 M HA 0.203 4.683 4.480 0.000 0.000 0.347 138 M C -1.881 174.323 176.300 -0.161 0.000 1.173 138 M CA -2.175 53.063 55.300 -0.103 0.000 1.147 138 M CB -0.579 31.987 32.600 -0.056 0.000 1.547 138 M HN 0.347 nan 8.290 nan 0.000 0.455 139 P HA 0.078 nan 4.420 nan 0.000 0.269 139 P C -0.899 176.037 177.300 -0.606 0.000 1.211 139 P CA -0.068 62.728 63.100 -0.506 0.000 0.781 139 P CB 0.433 31.653 31.700 -0.800 0.000 0.877 140 A N 2.341 124.849 122.820 -0.520 0.000 2.527 140 A HA 0.332 4.652 4.320 0.000 0.000 0.313 140 A C -0.689 176.669 177.584 -0.376 0.000 1.410 140 A CA -0.218 51.619 52.037 -0.334 0.000 1.060 140 A CB -1.069 17.821 19.000 -0.182 0.000 1.137 140 A HN 0.366 nan 8.150 nan 0.000 0.542 141 F N 2.615 122.538 119.950 -0.045 0.000 2.441 141 F HA 0.393 4.920 4.527 0.000 0.000 0.337 141 F C 1.400 177.176 175.800 -0.040 0.000 1.182 141 F CA -0.155 57.812 58.000 -0.055 0.000 1.279 141 F CB 0.206 39.166 39.000 -0.066 0.000 1.614 141 F HN 0.668 nan 8.300 nan 0.000 0.574 142 A N 0.849 123.722 122.820 0.087 0.000 1.828 142 A HA -0.076 4.244 4.320 0.000 0.000 0.215 142 A C 1.575 179.196 177.584 0.061 0.000 1.203 142 A CA 1.488 53.558 52.037 0.055 0.000 0.614 142 A CB -0.813 18.203 19.000 0.026 0.000 0.844 142 A HN 0.480 nan 8.150 nan 0.000 0.445 143 S N -1.806 113.934 115.700 0.068 0.000 2.652 143 S HA 0.596 5.066 4.470 0.000 0.000 0.270 143 S C 1.187 175.816 174.600 0.047 0.000 1.243 143 S CA -0.057 58.181 58.200 0.062 0.000 0.999 143 S CB 1.376 64.626 63.200 0.083 0.000 0.973 143 S HN 1.133 nan 8.310 nan 0.000 0.544 144 A N 1.157 123.995 122.820 0.029 0.000 1.903 144 A HA -0.109 4.211 4.320 0.000 0.000 0.219 144 A C 1.808 179.368 177.584 -0.040 0.000 1.191 144 A CA 1.987 54.014 52.037 -0.017 0.000 0.638 144 A CB -1.279 17.705 19.000 -0.026 0.000 0.823 144 A HN 0.977 nan 8.150 nan 0.000 0.451 145 F N 0.694 120.589 119.950 -0.093 0.000 2.216 145 F HA -0.160 4.367 4.527 0.000 0.000 0.300 145 F C 2.458 178.228 175.800 -0.049 0.000 1.085 145 F CA 1.994 59.935 58.000 -0.099 0.000 1.326 145 F CB -0.320 38.637 39.000 -0.071 0.000 1.027 145 F HN 0.352 nan 8.300 nan 0.000 0.497 146 Q N -0.192 119.551 119.800 -0.096 0.000 2.079 146 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 146 Q C 2.369 178.303 176.000 -0.110 0.000 0.974 146 Q CA 1.438 57.194 55.803 -0.079 0.000 0.840 146 Q CB -0.279 28.526 28.738 0.112 0.000 0.898 146 Q HN 0.428 nan 8.270 nan 0.000 0.430 147 R N 0.481 120.907 120.500 -0.124 0.000 2.081 147 R HA -0.089 4.251 4.340 0.000 0.000 0.235 147 R C 2.329 178.438 176.300 -0.319 0.000 1.131 147 R CA 1.249 57.202 56.100 -0.245 0.000 0.960 147 R CB -0.032 30.182 30.300 -0.143 0.000 0.856 147 R HN 0.179 nan 8.270 nan 0.000 0.436 148 R N -0.097 120.215 120.500 -0.314 0.000 2.062 148 R HA 0.011 4.351 4.340 0.000 0.000 0.229 148 R C 2.290 178.388 176.300 -0.338 0.000 1.128 148 R CA 1.286 57.215 56.100 -0.285 0.000 0.960 148 R CB -0.304 29.789 30.300 -0.345 0.000 0.855 148 R HN 0.154 nan 8.270 nan 0.000 0.432 149 A N 0.877 123.356 122.820 -0.569 0.000 2.015 149 A HA -0.020 4.300 4.320 0.000 0.000 0.219 149 A C 2.315 179.718 177.584 -0.302 0.000 1.163 149 A CA 1.508 53.251 52.037 -0.491 0.000 0.646 149 A CB -0.900 17.624 19.000 -0.793 0.000 0.806 149 A HN 0.461 nan 8.150 nan 0.000 0.448 150 G N -0.289 108.324 108.800 -0.312 0.000 2.402 150 G HA2 0.040 4.000 3.960 0.000 0.000 0.216 150 G HA3 0.040 4.000 3.960 0.000 0.000 0.216 150 G C 1.536 176.208 174.900 -0.379 0.000 1.162 150 G CA 1.159 46.064 45.100 -0.325 0.000 0.777 150 G HN 0.649 nan 8.290 nan 0.000 0.539 151 G N 0.442 109.022 108.800 -0.367 0.000 2.440 151 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 151 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 151 G C 1.777 176.581 174.900 -0.160 0.000 1.154 151 G CA 1.282 46.235 45.100 -0.245 0.000 0.767 151 G HN 0.326 nan 8.290 nan 0.000 0.552 152 V N 0.809 120.637 119.914 -0.145 0.000 2.358 152 V HA -0.101 4.019 4.120 0.000 0.000 0.246 152 V C 2.898 178.936 176.094 -0.094 0.000 1.047 152 V CA 1.477 63.721 62.300 -0.094 0.000 1.035 152 V CB -0.378 31.402 31.823 -0.073 0.000 0.658 152 V HN 0.340 nan 8.190 nan 0.000 0.452 153 L N -0.682 120.455 121.223 -0.143 0.000 2.023 153 L HA -0.104 4.236 4.340 0.000 0.000 0.205 153 L C 2.506 179.217 176.870 -0.265 0.000 1.073 153 L CA 1.060 55.778 54.840 -0.204 0.000 0.745 153 L CB -0.829 41.066 42.059 -0.274 0.000 0.900 153 L HN 0.143 nan 8.230 nan 0.000 0.435 154 V N 0.566 120.353 119.914 -0.210 0.000 2.282 154 V HA -0.365 3.755 4.120 0.000 0.000 0.249 154 V C 2.804 178.904 176.094 0.011 0.000 1.057 154 V CA 2.060 64.324 62.300 -0.060 0.000 1.032 154 V CB -1.061 30.750 31.823 -0.019 0.000 0.645 154 V HN 0.518 nan 8.190 nan 0.000 0.447 155 A N -0.525 122.273 122.820 -0.038 0.000 1.972 155 A HA -0.193 4.127 4.320 0.000 0.000 0.219 155 A C 2.416 180.009 177.584 0.014 0.000 1.169 155 A CA 2.196 54.216 52.037 -0.029 0.000 0.635 155 A CB -0.545 18.431 19.000 -0.040 0.000 0.810 155 A HN 0.550 nan 8.150 nan 0.000 0.446 156 S N -1.262 114.474 115.700 0.060 0.000 2.436 156 S HA -0.060 4.410 4.470 0.000 0.000 0.228 156 S C 1.678 176.455 174.600 0.295 0.000 1.014 156 S CA 0.751 59.037 58.200 0.142 0.000 0.950 156 S CB -0.484 62.802 63.200 0.143 0.000 0.784 156 S HN 0.779 nan 8.310 nan 0.000 0.504 157 H N 0.407 119.578 119.070 0.168 0.000 2.307 157 H HA 0.019 4.575 4.556 0.000 0.000 0.303 157 H C 2.271 177.629 175.328 0.049 0.000 1.073 157 H CA 1.200 57.476 56.048 0.380 0.000 1.338 157 H CB -0.199 29.909 29.762 0.576 0.000 1.389 157 H HN 0.178 nan 8.280 nan 0.000 0.503 158 L N 1.445 122.532 121.223 -0.227 0.000 2.013 158 L HA -0.241 4.099 4.340 0.000 0.000 0.212 158 L C 2.399 179.205 176.870 -0.106 0.000 1.073 158 L CA 1.663 56.134 54.840 -0.616 0.000 0.753 158 L CB -0.571 41.194 42.059 -0.490 0.000 0.890 158 L HN 0.140 nan 8.230 nan 0.000 0.432 159 Q N -0.730 119.065 119.800 -0.009 0.000 2.084 159 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 159 Q C 2.420 178.459 176.000 0.064 0.000 0.978 159 Q CA 2.105 57.927 55.803 0.032 0.000 0.844 159 Q CB -0.230 28.527 28.738 0.031 0.000 0.898 159 Q HN 0.795 nan 8.270 nan 0.000 0.426 160 S N -1.004 114.764 115.700 0.113 0.000 2.406 160 S HA -0.113 4.357 4.470 0.000 0.000 0.228 160 S C 1.777 176.425 174.600 0.080 0.000 1.020 160 S CA 0.641 58.898 58.200 0.094 0.000 0.965 160 S CB -0.599 62.681 63.200 0.134 0.000 0.798 160 S HN 0.452 nan 8.310 nan 0.000 0.488 161 F N 2.739 122.650 119.950 -0.065 0.000 2.102 161 F HA 0.129 4.656 4.527 0.000 0.000 0.298 161 F C 1.795 177.594 175.800 -0.003 0.000 1.105 161 F CA 1.213 59.180 58.000 -0.055 0.000 1.239 161 F CB -0.413 38.561 39.000 -0.042 0.000 0.991 161 F HN 0.145 nan 8.300 nan 0.000 0.474 162 L N 0.427 121.658 121.223 0.014 0.000 2.395 162 L HA -0.091 4.249 4.340 0.000 0.000 0.218 162 L C 2.439 179.295 176.870 -0.024 0.000 1.130 162 L CA 1.160 55.974 54.840 -0.044 0.000 0.826 162 L CB -0.880 41.214 42.059 0.059 0.000 0.941 162 L HN 0.343 nan 8.230 nan 0.000 0.451 163 E N 0.572 120.760 120.200 -0.020 0.000 2.112 163 E HA -0.125 4.225 4.350 0.000 0.000 0.190 163 E C 1.950 178.551 176.600 0.002 0.000 0.979 163 E CA 1.294 57.689 56.400 -0.009 0.000 0.814 163 E CB -0.007 29.689 29.700 -0.006 0.000 0.762 163 E HN 0.313 nan 8.360 nan 0.000 0.460 164 V N 1.302 121.183 119.914 -0.054 0.000 2.346 164 V HA -0.172 3.948 4.120 0.000 0.000 0.244 164 V C 2.530 178.567 176.094 -0.095 0.000 1.037 164 V CA 1.611 63.867 62.300 -0.074 0.000 1.029 164 V CB -0.519 31.238 31.823 -0.110 0.000 0.663 164 V HN 0.236 nan 8.190 nan 0.000 0.454 165 S N -0.789 114.789 115.700 -0.204 0.000 2.374 165 S HA -0.291 4.179 4.470 0.000 0.000 0.227 165 S C 1.896 176.480 174.600 -0.026 0.000 1.037 165 S CA 2.235 60.321 58.200 -0.189 0.000 1.024 165 S CB -0.535 62.477 63.200 -0.312 0.000 0.861 165 S HN 0.667 nan 8.310 nan 0.000 0.456 166 Y N 2.319 122.565 120.300 -0.091 0.000 2.224 166 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 166 Y C 2.386 178.263 175.900 -0.038 0.000 1.146 166 Y CA 1.417 59.486 58.100 -0.052 0.000 1.182 166 Y CB -0.097 38.333 38.460 -0.049 0.000 0.983 166 Y HN 0.108 nan 8.280 nan 0.000 0.524 167 R N -0.582 119.970 120.500 0.088 0.000 2.070 167 R HA -0.161 4.179 4.340 0.000 0.000 0.233 167 R C 2.411 178.695 176.300 -0.026 0.000 1.137 167 R CA 1.939 58.054 56.100 0.026 0.000 0.945 167 R CB -1.120 29.194 30.300 0.024 0.000 0.845 167 R HN 0.449 nan 8.270 nan 0.000 0.430 168 V N 0.207 120.100 119.914 -0.034 0.000 2.343 168 V HA -0.195 3.925 4.120 0.000 0.000 0.247 168 V C 2.055 178.142 176.094 -0.012 0.000 1.051 168 V CA 1.681 63.973 62.300 -0.014 0.000 1.036 168 V CB -0.591 31.218 31.823 -0.024 0.000 0.654 168 V HN 0.235 nan 8.190 nan 0.000 0.451 169 L N -0.313 120.862 121.223 -0.081 0.000 2.056 169 L HA -0.086 4.254 4.340 0.000 0.000 0.207 169 L C 3.083 179.837 176.870 -0.193 0.000 1.078 169 L CA 2.168 56.930 54.840 -0.129 0.000 0.749 169 L CB -0.680 41.279 42.059 -0.167 0.000 0.901 169 L HN 0.317 nan 8.230 nan 0.000 0.433 170 R N -0.737 119.585 120.500 -0.297 0.000 2.120 170 R HA -0.234 4.106 4.340 0.000 0.000 0.234 170 R C 2.337 178.577 176.300 -0.101 0.000 1.123 170 R CA 1.607 57.530 56.100 -0.295 0.000 0.975 170 R CB -0.227 29.855 30.300 -0.363 0.000 0.866 170 R HN 0.378 nan 8.270 nan 0.000 0.446 171 H N 0.610 119.606 119.070 -0.124 0.000 2.293 171 H HA -0.069 4.487 4.556 0.000 0.000 0.300 171 H C 1.971 177.261 175.328 -0.062 0.000 1.082 171 H CA 2.093 58.097 56.048 -0.073 0.000 1.308 171 H CB -0.313 29.418 29.762 -0.053 0.000 1.375 171 H HN 0.085 nan 8.280 nan 0.000 0.495 172 L N 0.085 121.236 121.223 -0.119 0.000 1.943 172 L HA -0.091 4.249 4.340 0.000 0.000 0.215 172 L C 1.535 178.314 176.870 -0.152 0.000 1.074 172 L CA 0.903 55.654 54.840 -0.148 0.000 0.759 172 L CB -1.010 41.021 42.059 -0.046 0.000 0.888 172 L HN 0.309 nan 8.230 nan 0.000 0.433 173 A N 1.370 124.117 122.820 -0.122 0.000 2.535 173 A HA 0.064 4.384 4.320 0.000 0.000 0.290 173 A C -0.030 177.485 177.584 -0.116 0.000 1.270 173 A CA 0.042 52.011 52.037 -0.112 0.000 0.937 173 A CB -0.362 18.560 19.000 -0.130 0.000 1.096 173 A HN 0.304 nan 8.150 nan 0.000 0.534 174 Q N 2.916 122.652 119.800 -0.106 0.000 2.456 174 Q HA 0.296 4.636 4.340 0.000 0.000 0.234 174 Q C -2.122 173.841 176.000 -0.061 0.000 1.061 174 Q CA -1.352 54.396 55.803 -0.090 0.000 0.896 174 Q CB 0.634 29.311 28.738 -0.102 0.000 1.233 174 Q HN 0.555 nan 8.270 nan 0.000 0.506 175 P HA 0.000 nan 4.420 nan 0.000 0.216 175 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 175 P CB 0.000 31.681 31.700 -0.032 0.000 0.726