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 2qq4_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVLDELYREI LLDHYQSPRN FGVLPQATKQ AGGMNPSCGD QVEVMVLLEG DATA SEQUENCE DTIADIRFQG QGCAISTASA SLMTEAVKGK KVAEALELSR KFQAMVVEGA DATA SEQUENCE PPDPTLGDLL ALQGVAKLPA RVKCATLAWH ALEEALR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.209 63.200 0.016 0.000 0.593 3 V N 3.286 123.202 119.914 0.003 0.000 2.332 3 V HA -0.114 3.995 4.120 -0.017 0.000 0.248 3 V C 2.309 178.389 176.094 -0.023 0.000 1.055 3 V CA 2.123 64.419 62.300 -0.007 0.000 1.038 3 V CB -0.583 31.233 31.823 -0.012 0.000 0.651 3 V HN 0.458 nan 8.190 nan 0.000 0.450 4 L N -0.365 120.837 121.223 -0.035 0.000 2.109 4 L HA -0.096 4.234 4.340 -0.017 0.000 0.207 4 L C 2.114 178.951 176.870 -0.054 0.000 1.086 4 L CA 1.693 56.477 54.840 -0.093 0.000 0.760 4 L CB -1.104 40.902 42.059 -0.088 0.000 0.910 4 L HN 0.308 nan 8.230 nan 0.000 0.437 5 D N -0.216 120.213 120.400 0.048 0.000 2.097 5 D HA -0.180 4.450 4.640 -0.017 0.000 0.195 5 D C 2.114 178.485 176.300 0.118 0.000 0.989 5 D CA 1.148 55.228 54.000 0.133 0.000 0.827 5 D CB 0.081 40.935 40.800 0.090 0.000 0.966 5 D HN 0.401 nan 8.370 nan 0.000 0.456 6 E N -0.263 119.972 120.200 0.060 0.000 2.204 6 E HA -0.116 4.224 4.350 -0.017 0.000 0.194 6 E C 1.982 178.611 176.600 0.049 0.000 0.989 6 E CA 0.025 56.457 56.400 0.054 0.000 0.824 6 E CB 0.041 29.760 29.700 0.032 0.000 0.756 6 E HN 0.108 nan 8.360 nan 0.000 0.477 7 L N -0.062 121.165 121.223 0.007 0.000 2.093 7 L HA -0.168 4.162 4.340 -0.017 0.000 0.208 7 L C 1.844 178.724 176.870 0.018 0.000 1.085 7 L CA 1.590 56.411 54.840 -0.031 0.000 0.755 7 L CB -0.346 41.635 42.059 -0.129 0.000 0.904 7 L HN 0.071 nan 8.230 nan 0.000 0.435 8 Y N -0.249 120.072 120.300 0.035 0.000 2.224 8 Y HA -0.231 4.308 4.550 -0.018 0.000 0.289 8 Y C 2.853 178.780 175.900 0.045 0.000 1.146 8 Y CA 1.701 59.824 58.100 0.039 0.000 1.182 8 Y CB -0.487 37.989 38.460 0.027 0.000 0.983 8 Y HN 0.206 nan 8.280 nan 0.000 0.524 9 R N 0.883 121.505 120.500 0.205 0.000 2.075 9 R HA -0.110 4.219 4.340 -0.017 0.000 0.232 9 R C 1.878 178.252 176.300 0.122 0.000 1.126 9 R CA 1.652 57.831 56.100 0.131 0.000 0.963 9 R CB -0.452 29.902 30.300 0.091 0.000 0.858 9 R HN 0.176 nan 8.270 nan 0.000 0.435 10 E N 0.284 120.549 120.200 0.108 0.000 2.110 10 E HA -0.157 4.183 4.350 -0.017 0.000 0.193 10 E C 2.098 178.775 176.600 0.128 0.000 0.988 10 E CA 1.350 57.808 56.400 0.096 0.000 0.804 10 E CB -0.212 29.526 29.700 0.064 0.000 0.745 10 E HN 0.442 nan 8.360 nan 0.000 0.458 11 I N 0.677 121.343 120.570 0.160 0.000 2.226 11 I HA -0.264 3.896 4.170 -0.017 0.000 0.245 11 I C 2.475 178.761 176.117 0.281 0.000 1.100 11 I CA 0.525 61.964 61.300 0.230 0.000 1.374 11 I CB -0.220 37.928 38.000 0.247 0.000 1.057 11 I HN 0.095 nan 8.210 nan 0.000 0.413 12 L N 0.957 122.304 121.223 0.208 0.000 2.012 12 L HA -0.198 4.132 4.340 -0.017 0.000 0.210 12 L C 2.301 179.299 176.870 0.213 0.000 1.073 12 L CA 1.913 56.861 54.840 0.180 0.000 0.748 12 L CB -0.628 41.503 42.059 0.120 0.000 0.891 12 L HN 0.132 nan 8.230 nan 0.000 0.431 13 L N -0.617 120.715 121.223 0.181 0.000 2.083 13 L HA -0.227 4.102 4.340 -0.017 0.000 0.209 13 L C 2.280 179.276 176.870 0.209 0.000 1.083 13 L CA 1.647 56.609 54.840 0.203 0.000 0.752 13 L CB -0.769 41.379 42.059 0.148 0.000 0.899 13 L HN 0.363 nan 8.230 nan 0.000 0.433 14 D N -0.986 119.508 120.400 0.156 0.000 2.144 14 D HA -0.194 4.436 4.640 -0.017 0.000 0.200 14 D C 2.199 178.500 176.300 0.002 0.000 0.978 14 D CA 1.019 55.058 54.000 0.065 0.000 0.833 14 D CB 0.115 40.933 40.800 0.029 0.000 0.961 14 D HN 0.303 nan 8.370 nan 0.000 0.470 15 H N -1.492 117.623 119.070 0.075 0.000 2.495 15 H HA -0.097 4.449 4.556 -0.016 0.000 0.287 15 H C 1.492 176.852 175.328 0.052 0.000 1.033 15 H CA 1.052 57.132 56.048 0.053 0.000 1.307 15 H CB 0.062 29.854 29.762 0.049 0.000 1.401 15 H HN 0.358 nan 8.280 nan 0.000 0.555 16 Y N 1.695 122.055 120.300 0.100 0.000 2.206 16 Y HA -0.125 4.417 4.550 -0.015 0.000 0.292 16 Y C 2.615 178.541 175.900 0.043 0.000 1.123 16 Y CA 1.258 59.390 58.100 0.054 0.000 1.142 16 Y CB -0.252 38.237 38.460 0.048 0.000 1.006 16 Y HN -0.051 nan 8.280 nan 0.000 0.518 17 Q N 0.370 119.939 119.800 -0.385 0.000 2.119 17 Q HA -0.022 4.308 4.340 -0.017 0.000 0.201 17 Q C 0.072 175.918 176.000 -0.257 0.000 0.972 17 Q CA 1.536 57.071 55.803 -0.448 0.000 0.847 17 Q CB -0.048 28.612 28.738 -0.131 0.000 0.903 17 Q HN 0.441 nan 8.270 nan 0.000 0.433 18 S N 1.816 117.423 115.700 -0.154 0.000 2.204 18 S HA 0.358 4.818 4.470 -0.017 0.000 0.147 18 S C -2.567 171.986 174.600 -0.078 0.000 1.711 18 S CA -0.952 57.190 58.200 -0.096 0.000 1.274 18 S CB 1.553 64.700 63.200 -0.088 0.000 1.257 18 S HN 0.133 nan 8.310 nan 0.000 0.404 19 P HA 0.193 nan 4.420 nan 0.000 0.265 19 P C -0.054 177.316 177.300 0.117 0.000 1.187 19 P CA -0.170 62.968 63.100 0.065 0.000 0.766 19 P CB 0.506 32.213 31.700 0.012 0.000 0.820 20 R N 2.623 123.217 120.500 0.156 0.000 2.500 20 R HA 0.329 4.659 4.340 -0.017 0.000 0.277 20 R C 0.528 176.965 176.300 0.227 0.000 1.026 20 R CA -0.358 55.828 56.100 0.143 0.000 1.058 20 R CB -0.264 30.113 30.300 0.128 0.000 1.078 20 R HN 0.429 nan 8.270 nan 0.000 0.509 21 N N 0.883 119.667 118.700 0.140 0.000 2.716 21 N HA -0.260 4.469 4.740 -0.017 0.000 0.250 21 N C -1.067 174.494 175.510 0.086 0.000 1.033 21 N CA 0.709 53.830 53.050 0.119 0.000 0.727 21 N CB -0.872 37.701 38.487 0.143 0.000 0.950 21 N HN 0.296 nan 8.380 nan 0.000 0.541 22 F N 1.358 121.164 119.950 -0.239 0.000 2.334 22 F HA 0.616 5.136 4.527 -0.011 0.000 0.367 22 F C 0.842 176.398 175.800 -0.406 0.000 1.115 22 F CA 0.085 57.711 58.000 -0.622 0.000 1.116 22 F CB 0.478 39.172 39.000 -0.510 0.000 1.230 22 F HN 0.318 nan 8.300 nan 0.000 0.484 23 G N 3.618 112.206 108.800 -0.353 0.000 2.361 23 G HA2 0.260 4.210 3.960 -0.017 0.000 0.305 23 G HA3 0.260 4.210 3.960 -0.017 0.000 0.305 23 G C -1.923 172.866 174.900 -0.186 0.000 1.367 23 G CA -0.572 44.316 45.100 -0.353 0.000 0.951 23 G HN 0.655 nan 8.290 nan 0.000 0.615 24 V N -0.146 119.676 119.914 -0.153 0.000 2.843 24 V HA 0.575 4.685 4.120 -0.017 0.000 0.305 24 V C 0.109 176.165 176.094 -0.063 0.000 1.065 24 V CA -0.118 62.130 62.300 -0.088 0.000 1.116 24 V CB 1.208 32.984 31.823 -0.078 0.000 0.968 24 V HN 1.236 nan 8.190 nan 0.000 0.487 25 L N 9.134 130.335 121.223 -0.037 0.000 2.313 25 L HA 0.561 4.890 4.340 -0.017 0.000 0.273 25 L C -1.640 175.217 176.870 -0.021 0.000 1.028 25 L CA -1.478 53.347 54.840 -0.025 0.000 0.871 25 L CB 1.024 43.077 42.059 -0.011 0.000 1.242 25 L HN 0.486 nan 8.230 nan 0.000 0.434 26 P HA -0.252 nan 4.420 nan 0.000 0.217 26 P C 0.141 177.432 177.300 -0.013 0.000 1.162 26 P CA 1.304 64.392 63.100 -0.020 0.000 0.901 26 P CB 0.170 31.857 31.700 -0.022 0.000 0.793 27 Q N -0.562 119.232 119.800 -0.011 0.000 2.823 27 Q HA 0.379 4.709 4.340 -0.017 0.000 0.370 27 Q C -0.672 175.325 176.000 -0.004 0.000 1.110 27 Q CA -0.596 55.203 55.803 -0.007 0.000 0.990 27 Q CB -0.328 28.407 28.738 -0.006 0.000 1.383 27 Q HN 0.082 nan 8.270 nan 0.000 0.430 28 A N 0.364 123.182 122.820 -0.003 0.000 2.454 28 A HA 0.160 4.469 4.320 -0.017 0.000 0.260 28 A C 0.947 178.533 177.584 0.002 0.000 1.106 28 A CA -0.067 51.971 52.037 0.000 0.000 0.780 28 A CB 0.634 19.635 19.000 0.001 0.000 1.044 28 A HN 0.499 nan 8.150 nan 0.000 0.498 29 T N 1.885 116.441 114.554 0.004 0.000 2.937 29 T HA 0.084 4.423 4.350 -0.017 0.000 0.260 29 T C 0.707 175.411 174.700 0.007 0.000 1.051 29 T CA 1.270 63.373 62.100 0.005 0.000 1.141 29 T CB -0.044 68.827 68.868 0.006 0.000 0.879 29 T HN 0.660 nan 8.240 nan 0.000 0.459 30 K N 0.675 121.080 120.400 0.008 0.000 2.464 30 K HA 0.570 4.880 4.320 -0.017 0.000 0.253 30 K C -1.173 175.435 176.600 0.012 0.000 0.933 30 K CA -0.570 55.724 56.287 0.011 0.000 0.801 30 K CB 2.740 35.247 32.500 0.013 0.000 1.271 30 K HN -0.021 nan 8.250 nan 0.000 0.430 31 Q N 1.032 120.841 119.800 0.015 0.000 2.345 31 Q HA 0.759 5.088 4.340 -0.017 0.000 0.275 31 Q C -2.068 173.945 176.000 0.022 0.000 1.063 31 Q CA -0.747 55.067 55.803 0.018 0.000 0.819 31 Q CB 2.435 31.183 28.738 0.016 0.000 1.356 31 Q HN 0.743 nan 8.270 nan 0.000 0.418 32 A N 1.347 124.183 122.820 0.027 0.000 2.574 32 A HA 0.865 5.174 4.320 -0.017 0.000 0.297 32 A C -1.038 176.569 177.584 0.038 0.000 1.062 32 A CA -0.046 52.009 52.037 0.031 0.000 0.686 32 A CB 1.769 20.789 19.000 0.033 0.000 1.285 32 A HN 0.715 nan 8.150 nan 0.000 0.403 33 G N -0.598 108.226 108.800 0.040 0.000 2.568 33 G HA2 0.823 4.773 3.960 -0.017 0.000 0.313 33 G HA3 0.823 4.773 3.960 -0.017 0.000 0.313 33 G C -0.161 174.768 174.900 0.050 0.000 1.227 33 G CA -0.368 44.760 45.100 0.047 0.000 0.979 33 G HN 1.616 nan 8.290 nan 0.000 0.486 34 G N -1.093 107.740 108.800 0.055 0.000 2.690 34 G HA2 0.593 4.542 3.960 -0.017 0.000 0.293 34 G HA3 0.593 4.542 3.960 -0.017 0.000 0.293 34 G C -1.383 173.551 174.900 0.056 0.000 1.399 34 G CA -0.625 44.510 45.100 0.059 0.000 0.890 34 G HN 0.663 nan 8.290 nan 0.000 0.485 35 M N 0.977 120.607 119.600 0.051 0.000 2.433 35 M HA 0.457 4.927 4.480 -0.017 0.000 0.290 35 M C -1.689 174.639 176.300 0.046 0.000 1.173 35 M CA -0.863 54.465 55.300 0.047 0.000 0.905 35 M CB 2.600 35.222 32.600 0.038 0.000 1.692 35 M HN 0.504 nan 8.290 nan 0.000 0.462 36 N N 4.047 122.775 118.700 0.046 0.000 2.804 36 N HA 0.428 5.157 4.740 -0.017 0.000 0.251 36 N C -2.507 173.024 175.510 0.036 0.000 1.250 36 N CA -1.823 51.253 53.050 0.044 0.000 0.820 36 N CB 1.313 39.831 38.487 0.053 0.000 1.156 36 N HN 0.206 nan 8.380 nan 0.000 0.512 37 P HA -0.167 nan 4.420 nan 0.000 0.217 37 P C 1.348 178.662 177.300 0.023 0.000 1.148 37 P CA 0.893 64.008 63.100 0.025 0.000 0.828 37 P CB 0.341 32.053 31.700 0.020 0.000 0.783 38 S N -1.954 113.759 115.700 0.022 0.000 2.387 38 S HA -0.226 4.233 4.470 -0.017 0.000 0.230 38 S C 1.914 176.526 174.600 0.020 0.000 1.035 38 S CA 1.703 59.914 58.200 0.019 0.000 1.014 38 S CB -1.017 62.195 63.200 0.020 0.000 0.836 38 S HN 0.271 nan 8.310 nan 0.000 0.466 39 C N -0.582 118.732 119.300 0.025 0.000 2.964 39 C HA 0.587 5.036 4.460 -0.017 0.000 0.358 39 C C 1.598 176.605 174.990 0.028 0.000 1.289 39 C CA 0.662 59.694 59.018 0.024 0.000 1.856 39 C CB -0.302 27.454 27.740 0.027 0.000 2.488 39 C HN 0.881 nan 8.230 nan 0.000 0.604 40 G N 2.038 110.857 108.800 0.032 0.000 2.145 40 G HA2 -0.094 3.855 3.960 -0.017 0.000 0.176 40 G HA3 -0.094 3.855 3.960 -0.017 0.000 0.176 40 G C -0.799 174.127 174.900 0.044 0.000 1.013 40 G CA 0.204 45.325 45.100 0.035 0.000 0.689 40 G HN 0.548 nan 8.290 nan 0.000 0.506 41 D N 0.328 120.756 120.400 0.046 0.000 2.210 41 D HA 0.562 5.192 4.640 -0.017 0.000 0.249 41 D C 0.098 176.433 176.300 0.057 0.000 1.062 41 D CA 0.216 54.248 54.000 0.054 0.000 0.891 41 D CB 1.613 42.442 40.800 0.049 0.000 1.186 41 D HN 0.193 nan 8.370 nan 0.000 0.432 42 Q N 1.209 121.051 119.800 0.070 0.000 2.315 42 Q HA 0.554 4.884 4.340 -0.017 0.000 0.273 42 Q C -1.916 174.142 176.000 0.096 0.000 1.053 42 Q CA -0.833 55.014 55.803 0.074 0.000 0.817 42 Q CB 2.768 31.548 28.738 0.070 0.000 1.326 42 Q HN 0.339 nan 8.270 nan 0.000 0.423 43 V N 2.497 122.466 119.914 0.091 0.000 3.012 43 V HA 0.611 4.720 4.120 -0.017 0.000 0.307 43 V C -1.767 174.392 176.094 0.107 0.000 1.166 43 V CA -0.455 61.918 62.300 0.121 0.000 0.974 43 V CB 2.499 34.366 31.823 0.073 0.000 1.040 43 V HN 0.839 nan 8.190 nan 0.000 0.428 44 E N 3.101 123.387 120.200 0.142 0.000 2.241 44 E HA 0.647 4.986 4.350 -0.017 0.000 0.263 44 E C -1.730 174.942 176.600 0.120 0.000 0.882 44 E CA -0.310 56.152 56.400 0.102 0.000 0.769 44 E CB 2.078 31.828 29.700 0.083 0.000 1.185 44 E HN 0.505 nan 8.360 nan 0.000 0.415 45 V N 5.611 125.569 119.914 0.073 0.000 2.398 45 V HA 0.507 4.617 4.120 -0.017 0.000 0.286 45 V C -0.122 175.995 176.094 0.038 0.000 1.026 45 V CA -0.494 61.842 62.300 0.059 0.000 0.868 45 V CB 1.262 33.081 31.823 -0.005 0.000 0.982 45 V HN 0.761 nan 8.190 nan 0.000 0.443 46 M N 5.186 124.810 119.600 0.040 0.000 2.383 46 M HA 0.697 5.167 4.480 -0.017 0.000 0.325 46 M C -1.052 175.256 176.300 0.014 0.000 1.092 46 M CA -0.548 54.765 55.300 0.022 0.000 0.961 46 M CB 2.263 34.874 32.600 0.018 0.000 1.672 46 M HN 0.364 nan 8.290 nan 0.000 0.438 47 V N 3.236 123.154 119.914 0.008 0.000 2.789 47 V HA 0.534 4.643 4.120 -0.017 0.000 0.311 47 V C -1.310 174.787 176.094 0.005 0.000 1.073 47 V CA -0.846 61.456 62.300 0.004 0.000 0.921 47 V CB 2.311 34.135 31.823 0.001 0.000 1.009 47 V HN 0.679 nan 8.190 nan 0.000 0.426 48 L N 5.603 126.829 121.223 0.004 0.000 2.277 48 L HA 0.603 4.933 4.340 -0.017 0.000 0.284 48 L C -0.797 176.076 176.870 0.006 0.000 1.028 48 L CA 0.175 55.018 54.840 0.004 0.000 0.835 48 L CB 0.736 42.797 42.059 0.003 0.000 1.215 48 L HN 0.544 nan 8.230 nan 0.000 0.425 49 L N 4.927 126.154 121.223 0.007 0.000 2.307 49 L HA 0.519 4.849 4.340 -0.017 0.000 0.282 49 L C -0.119 176.756 176.870 0.007 0.000 1.051 49 L CA -0.411 54.434 54.840 0.008 0.000 0.804 49 L CB 1.355 43.420 42.059 0.010 0.000 1.197 49 L HN 0.565 nan 8.230 nan 0.000 0.431 50 E N 2.782 122.987 120.200 0.008 0.000 2.331 50 E HA 0.456 4.796 4.350 -0.017 0.000 0.243 50 E C 0.299 176.904 176.600 0.009 0.000 0.925 50 E CA -0.171 56.234 56.400 0.007 0.000 0.760 50 E CB 1.738 31.442 29.700 0.007 0.000 1.254 50 E HN 0.841 nan 8.360 nan 0.000 0.419 51 G N 4.023 112.828 108.800 0.008 0.000 2.514 51 G HA2 -0.313 3.636 3.960 -0.017 0.000 0.265 51 G HA3 -0.313 3.636 3.960 -0.017 0.000 0.265 51 G C 0.163 175.070 174.900 0.011 0.000 1.150 51 G CA 0.242 45.347 45.100 0.009 0.000 0.959 51 G HN 0.671 nan 8.290 nan 0.000 0.556 52 D N 0.595 121.002 120.400 0.012 0.000 2.501 52 D HA 0.308 4.937 4.640 -0.017 0.000 0.226 52 D C 0.458 176.767 176.300 0.016 0.000 1.198 52 D CA 0.705 54.714 54.000 0.015 0.000 0.830 52 D CB 0.036 40.845 40.800 0.015 0.000 1.014 52 D HN 0.423 nan 8.370 nan 0.000 0.496 53 T N 1.085 115.648 114.554 0.014 0.000 2.824 53 T HA 0.422 4.762 4.350 -0.017 0.000 0.280 53 T C 0.618 175.326 174.700 0.013 0.000 0.995 53 T CA -0.567 61.542 62.100 0.015 0.000 1.009 53 T CB 1.850 70.726 68.868 0.013 0.000 0.955 53 T HN 0.049 nan 8.240 nan 0.000 0.452 54 I N 3.283 123.861 120.570 0.014 0.000 2.293 54 I HA 0.184 4.344 4.170 -0.017 0.000 0.299 54 I C 1.576 177.699 176.117 0.010 0.000 1.153 54 I CA -0.441 60.865 61.300 0.011 0.000 1.302 54 I CB 0.410 38.415 38.000 0.009 0.000 1.460 54 I HN 0.816 nan 8.210 nan 0.000 0.552 55 A N 4.621 127.447 122.820 0.009 0.000 1.858 55 A HA -0.120 4.190 4.320 -0.017 0.000 0.216 55 A C 0.938 178.527 177.584 0.008 0.000 1.190 55 A CA 1.525 53.566 52.037 0.008 0.000 0.617 55 A CB -0.046 18.958 19.000 0.006 0.000 0.827 55 A HN 0.644 nan 8.150 nan 0.000 0.443 56 D N -2.808 117.595 120.400 0.006 0.000 2.579 56 D HA 0.643 5.273 4.640 -0.017 0.000 0.257 56 D C -1.398 174.905 176.300 0.006 0.000 1.176 56 D CA -0.256 53.749 54.000 0.007 0.000 0.914 56 D CB 1.821 42.624 40.800 0.005 0.000 1.431 56 D HN 0.231 nan 8.370 nan 0.000 0.454 57 I N 0.577 121.153 120.570 0.010 0.000 2.752 57 I HA 0.410 4.570 4.170 -0.017 0.000 0.290 57 I C -1.781 174.358 176.117 0.037 0.000 1.507 57 I CA -0.377 60.930 61.300 0.012 0.000 1.038 57 I CB 1.303 39.297 38.000 -0.010 0.000 1.390 57 I HN 0.395 nan 8.210 nan 0.000 0.435 58 R N 5.579 126.112 120.500 0.055 0.000 2.764 58 R HA 0.653 4.982 4.340 -0.017 0.000 0.270 58 R C -1.673 174.726 176.300 0.164 0.000 1.014 58 R CA -0.645 55.512 56.100 0.096 0.000 0.904 58 R CB 2.481 32.794 30.300 0.022 0.000 1.236 58 R HN 0.506 nan 8.270 nan 0.000 0.466 59 F N -1.112 118.871 119.950 0.054 0.000 2.593 59 F HA 0.656 5.176 4.527 -0.012 0.000 0.320 59 F C -0.911 175.014 175.800 0.208 0.000 1.060 59 F CA -0.809 57.229 58.000 0.063 0.000 0.940 59 F CB 1.867 40.856 39.000 -0.019 0.000 1.268 59 F HN 0.259 nan 8.300 nan 0.000 0.475 60 Q N 0.763 120.674 119.800 0.184 0.000 2.495 60 Q HA 0.744 5.073 4.340 -0.017 0.000 0.287 60 Q C -0.884 175.303 176.000 0.311 0.000 1.078 60 Q CA -1.118 54.770 55.803 0.142 0.000 0.793 60 Q CB 2.853 31.610 28.738 0.032 0.000 1.459 60 Q HN 1.334 nan 8.270 nan 0.000 0.422 61 G N 0.820 109.802 108.800 0.303 0.000 2.339 61 G HA2 0.003 3.952 3.960 -0.017 0.000 0.381 61 G HA3 0.003 3.952 3.960 -0.017 0.000 0.381 61 G C -2.039 173.027 174.900 0.276 0.000 1.400 61 G CA -0.884 44.370 45.100 0.257 0.000 1.002 61 G HN 0.472 nan 8.290 nan 0.000 0.633 62 Q N 0.186 120.096 119.800 0.184 0.000 2.357 62 Q HA 0.653 4.983 4.340 -0.017 0.000 0.266 62 Q C 0.094 176.171 176.000 0.129 0.000 1.021 62 Q CA -0.147 55.753 55.803 0.161 0.000 0.784 62 Q CB 1.192 29.998 28.738 0.114 0.000 1.243 62 Q HN 1.615 nan 8.270 nan 0.000 0.465 63 G N 1.137 110.015 108.800 0.129 0.000 2.687 63 G HA2 0.457 4.406 3.960 -0.017 0.000 0.291 63 G HA3 0.457 4.406 3.960 -0.017 0.000 0.291 63 G C -0.422 174.533 174.900 0.092 0.000 1.420 63 G CA -0.496 44.660 45.100 0.093 0.000 0.796 63 G HN 0.937 nan 8.290 nan 0.000 0.485 64 C N -0.689 118.651 119.300 0.066 0.000 2.705 64 C HA 0.649 5.099 4.460 -0.017 0.000 0.348 64 C C 2.413 177.444 174.990 0.069 0.000 1.386 64 C CA 0.426 59.478 59.018 0.055 0.000 2.361 64 C CB 0.445 28.200 27.740 0.025 0.000 2.486 64 C HN 1.403 nan 8.230 nan 0.000 0.728 65 A N 0.817 123.653 122.820 0.027 0.000 1.908 65 A HA -0.081 4.229 4.320 -0.017 0.000 0.218 65 A C 2.083 179.695 177.584 0.047 0.000 1.181 65 A CA 2.069 54.119 52.037 0.022 0.000 0.627 65 A CB -0.804 17.968 19.000 -0.380 0.000 0.818 65 A HN 0.886 nan 8.150 nan 0.000 0.445 66 I N 0.504 121.075 120.570 0.002 0.000 2.202 66 I HA -0.247 3.913 4.170 -0.017 0.000 0.242 66 I C 2.918 179.042 176.117 0.013 0.000 1.091 66 I CA 1.615 62.926 61.300 0.017 0.000 1.368 66 I CB -0.302 37.707 38.000 0.016 0.000 1.058 66 I HN 0.528 nan 8.210 nan 0.000 0.410 67 S N -0.379 115.325 115.700 0.006 0.000 2.399 67 S HA -0.159 4.300 4.470 -0.017 0.000 0.231 67 S C 1.951 176.478 174.600 -0.121 0.000 1.022 67 S CA 1.711 59.891 58.200 -0.034 0.000 0.983 67 S CB -0.790 62.408 63.200 -0.004 0.000 0.803 67 S HN 0.358 nan 8.310 nan 0.000 0.480 68 T N 2.505 117.023 114.554 -0.060 0.000 2.732 68 T HA 0.189 4.529 4.350 -0.017 0.000 0.261 68 T C 2.280 176.880 174.700 -0.168 0.000 1.040 68 T CA 1.296 63.327 62.100 -0.115 0.000 1.145 68 T CB -0.833 68.056 68.868 0.036 0.000 0.866 68 T HN 0.615 nan 8.240 nan 0.000 0.427 69 A N 0.956 123.771 122.820 -0.009 0.000 1.902 69 A HA -0.097 4.212 4.320 -0.017 0.000 0.217 69 A C 2.567 180.091 177.584 -0.099 0.000 1.181 69 A CA 2.141 54.198 52.037 0.034 0.000 0.623 69 A CB -1.102 17.971 19.000 0.121 0.000 0.818 69 A HN 0.433 nan 8.150 nan 0.000 0.443 70 S N -0.545 115.079 115.700 -0.125 0.000 2.368 70 S HA -0.062 4.398 4.470 -0.017 0.000 0.225 70 S C 2.206 176.553 174.600 -0.421 0.000 1.030 70 S CA 1.591 59.685 58.200 -0.177 0.000 0.999 70 S CB -0.491 62.677 63.200 -0.054 0.000 0.844 70 S HN 0.823 nan 8.310 nan 0.000 0.459 71 A N 0.418 122.867 122.820 -0.619 0.000 1.908 71 A HA -0.076 4.234 4.320 -0.017 0.000 0.218 71 A C 2.396 179.431 177.584 -0.915 0.000 1.181 71 A CA 2.209 53.632 52.037 -1.023 0.000 0.627 71 A CB -1.394 16.526 19.000 -1.800 0.000 0.818 71 A HN 0.590 nan 8.150 nan 0.000 0.445 72 S N -0.451 114.856 115.700 -0.654 0.000 2.353 72 S HA -0.132 4.328 4.470 -0.017 0.000 0.222 72 S C 1.945 176.507 174.600 -0.063 0.000 1.035 72 S CA 1.618 59.763 58.200 -0.092 0.000 1.025 72 S CB -0.498 62.821 63.200 0.198 0.000 0.902 72 S HN 0.473 nan 8.310 nan 0.000 0.440 73 L N 1.291 122.382 121.223 -0.219 0.000 2.083 73 L HA -0.089 4.240 4.340 -0.017 0.000 0.209 73 L C 2.851 179.584 176.870 -0.228 0.000 1.083 73 L CA 1.422 56.082 54.840 -0.300 0.000 0.752 73 L CB -0.488 41.371 42.059 -0.333 0.000 0.899 73 L HN 0.439 nan 8.230 nan 0.000 0.433 74 M N 0.237 119.588 119.600 -0.414 0.000 2.086 74 M HA -0.186 4.284 4.480 -0.017 0.000 0.261 74 M C 2.503 178.518 176.300 -0.474 0.000 1.067 74 M CA 2.704 57.577 55.300 -0.713 0.000 1.116 74 M CB -0.767 30.940 32.600 -1.488 0.000 1.348 74 M HN 0.457 nan 8.290 nan 0.000 0.407 75 T N -1.423 112.937 114.554 -0.324 0.000 2.720 75 T HA -0.133 4.207 4.350 -0.017 0.000 0.268 75 T C 1.704 176.367 174.700 -0.062 0.000 1.037 75 T CA 1.410 63.423 62.100 -0.146 0.000 1.144 75 T CB -0.537 68.333 68.868 0.005 0.000 0.864 75 T HN 0.393 nan 8.240 nan 0.000 0.444 76 E N 1.606 121.791 120.200 -0.025 0.000 2.107 76 E HA 0.083 4.423 4.350 -0.017 0.000 0.191 76 E C 2.597 179.210 176.600 0.022 0.000 0.982 76 E CA 1.158 57.576 56.400 0.030 0.000 0.809 76 E CB -0.548 29.209 29.700 0.095 0.000 0.756 76 E HN 0.707 nan 8.360 nan 0.000 0.459 77 A N 0.994 123.817 122.820 0.005 0.000 2.015 77 A HA -0.092 4.217 4.320 -0.017 0.000 0.219 77 A C 2.266 179.890 177.584 0.067 0.000 1.163 77 A CA 1.556 53.630 52.037 0.061 0.000 0.646 77 A CB -0.162 18.922 19.000 0.140 0.000 0.806 77 A HN 0.197 nan 8.150 nan 0.000 0.448 78 V N -3.346 116.579 119.914 0.018 0.000 3.605 78 V HA 0.264 4.374 4.120 -0.017 0.000 0.284 78 V C 0.645 176.746 176.094 0.011 0.000 1.386 78 V CA 0.158 62.474 62.300 0.026 0.000 1.053 78 V CB -0.674 31.154 31.823 0.008 0.000 0.857 78 V HN 0.347 nan 8.190 nan 0.000 0.436 79 K N 1.668 122.070 120.400 0.003 0.000 2.484 79 K HA 0.329 4.639 4.320 -0.017 0.000 0.280 79 K C 1.215 177.826 176.600 0.018 0.000 1.013 79 K CA 1.146 57.438 56.287 0.009 0.000 1.029 79 K CB 0.139 32.648 32.500 0.014 0.000 0.902 79 K HN 0.940 nan 8.250 nan 0.000 0.481 80 G N 2.942 111.751 108.800 0.016 0.000 2.155 80 G HA2 -0.287 3.663 3.960 -0.017 0.000 0.257 80 G HA3 -0.287 3.663 3.960 -0.017 0.000 0.257 80 G C -0.357 174.556 174.900 0.021 0.000 0.983 80 G CA 0.637 45.747 45.100 0.018 0.000 0.676 80 G HN 0.611 nan 8.290 nan 0.000 0.528 81 K N -0.283 120.131 120.400 0.024 0.000 2.238 81 K HA 0.558 4.868 4.320 -0.017 0.000 0.239 81 K C 0.262 176.878 176.600 0.027 0.000 0.987 81 K CA -0.957 55.347 56.287 0.029 0.000 0.857 81 K CB 1.493 34.016 32.500 0.038 0.000 1.154 81 K HN 0.078 nan 8.250 nan 0.000 0.439 82 K N 0.911 121.328 120.400 0.028 0.000 2.218 82 K HA 0.070 4.380 4.320 -0.017 0.000 0.276 82 K C 1.210 177.829 176.600 0.033 0.000 1.022 82 K CA -0.332 55.971 56.287 0.027 0.000 0.946 82 K CB 1.156 33.670 32.500 0.024 0.000 1.000 82 K HN 0.280 nan 8.250 nan 0.000 0.468 83 V N 2.470 122.402 119.914 0.030 0.000 2.277 83 V HA -0.382 3.727 4.120 -0.017 0.000 0.253 83 V C 2.248 178.368 176.094 0.043 0.000 1.067 83 V CA 2.531 64.852 62.300 0.036 0.000 1.047 83 V CB -0.860 30.982 31.823 0.031 0.000 0.649 83 V HN 1.018 nan 8.190 nan 0.000 0.447 84 A N -0.532 122.309 122.820 0.035 0.000 1.917 84 A HA -0.300 4.010 4.320 -0.017 0.000 0.219 84 A C 2.164 179.772 177.584 0.040 0.000 1.182 84 A CA 2.213 54.271 52.037 0.034 0.000 0.633 84 A CB -0.542 18.474 19.000 0.026 0.000 0.819 84 A HN 0.680 nan 8.150 nan 0.000 0.448 85 E N -0.321 119.904 120.200 0.041 0.000 2.072 85 E HA -0.048 4.292 4.350 -0.017 0.000 0.191 85 E C 2.337 178.979 176.600 0.070 0.000 0.985 85 E CA 0.906 57.334 56.400 0.047 0.000 0.801 85 E CB -0.308 29.418 29.700 0.043 0.000 0.750 85 E HN 0.631 nan 8.360 nan 0.000 0.452 86 A N 1.340 124.209 122.820 0.082 0.000 1.858 86 A HA -0.182 4.128 4.320 -0.017 0.000 0.216 86 A C 2.214 179.892 177.584 0.158 0.000 1.190 86 A CA 1.215 53.329 52.037 0.129 0.000 0.617 86 A CB -0.818 18.240 19.000 0.097 0.000 0.827 86 A HN 0.150 nan 8.150 nan 0.000 0.443 87 L N -0.889 120.400 121.223 0.109 0.000 2.127 87 L HA -0.201 4.129 4.340 -0.017 0.000 0.211 87 L C 2.620 179.525 176.870 0.059 0.000 1.089 87 L CA 1.584 56.482 54.840 0.097 0.000 0.757 87 L CB -0.478 41.623 42.059 0.069 0.000 0.899 87 L HN 0.408 nan 8.230 nan 0.000 0.434 88 E N 0.676 120.904 120.200 0.046 0.000 2.072 88 E HA -0.154 4.186 4.350 -0.017 0.000 0.191 88 E C 2.186 178.778 176.600 -0.013 0.000 0.985 88 E CA 1.196 57.605 56.400 0.015 0.000 0.801 88 E CB -0.173 29.538 29.700 0.018 0.000 0.750 88 E HN 0.364 nan 8.360 nan 0.000 0.452 89 L N -0.254 120.977 121.223 0.012 0.000 2.056 89 L HA -0.128 4.202 4.340 -0.017 0.000 0.207 89 L C 2.572 179.271 176.870 -0.286 0.000 1.078 89 L CA 1.306 56.117 54.840 -0.050 0.000 0.749 89 L CB -0.508 41.610 42.059 0.098 0.000 0.901 89 L HN 0.133 nan 8.230 nan 0.000 0.433 90 S N -0.158 115.431 115.700 -0.185 0.000 2.356 90 S HA -0.249 4.210 4.470 -0.017 0.000 0.223 90 S C 2.221 176.665 174.600 -0.260 0.000 1.032 90 S CA 1.465 59.457 58.200 -0.346 0.000 1.005 90 S CB -0.177 63.122 63.200 0.164 0.000 0.867 90 S HN 0.317 nan 8.310 nan 0.000 0.449 91 R N 0.568 120.997 120.500 -0.117 0.000 2.091 91 R HA -0.089 4.240 4.340 -0.017 0.000 0.238 91 R C 2.268 178.486 176.300 -0.136 0.000 1.136 91 R CA 1.724 57.769 56.100 -0.092 0.000 0.959 91 R CB -0.202 30.071 30.300 -0.045 0.000 0.856 91 R HN 0.372 nan 8.270 nan 0.000 0.437 92 K N -0.519 119.792 120.400 -0.148 0.000 2.057 92 K HA -0.159 4.150 4.320 -0.017 0.000 0.206 92 K C 1.934 178.402 176.600 -0.220 0.000 1.050 92 K CA 1.549 57.745 56.287 -0.152 0.000 0.935 92 K CB -0.319 32.113 32.500 -0.114 0.000 0.715 92 K HN 0.126 nan 8.250 nan 0.000 0.439 93 F N 2.641 122.296 119.950 -0.492 0.000 2.102 93 F HA -0.235 4.282 4.527 -0.016 0.000 0.298 93 F C 2.206 177.733 175.800 -0.454 0.000 1.105 93 F CA 1.612 59.255 58.000 -0.596 0.000 1.239 93 F CB -0.101 38.177 39.000 -1.204 0.000 0.991 93 F HN 0.027 nan 8.300 nan 0.000 0.474 94 Q N 0.041 119.624 119.800 -0.361 0.000 2.124 94 Q HA -0.174 4.156 4.340 -0.017 0.000 0.202 94 Q C 2.485 178.317 176.000 -0.279 0.000 0.977 94 Q CA 1.421 57.047 55.803 -0.296 0.000 0.850 94 Q CB -0.544 28.103 28.738 -0.152 0.000 0.901 94 Q HN 0.548 nan 8.270 nan 0.000 0.429 95 A N 1.238 123.919 122.820 -0.232 0.000 1.883 95 A HA -0.242 4.068 4.320 -0.017 0.000 0.217 95 A C 2.061 179.509 177.584 -0.227 0.000 1.186 95 A CA 1.646 53.573 52.037 -0.182 0.000 0.624 95 A CB -0.634 18.280 19.000 -0.142 0.000 0.822 95 A HN 0.459 nan 8.150 nan 0.000 0.444 96 M N -0.337 119.076 119.600 -0.312 0.000 2.065 96 M HA -0.148 4.321 4.480 -0.017 0.000 0.259 96 M C 1.920 178.004 176.300 -0.359 0.000 1.069 96 M CA 2.439 57.539 55.300 -0.333 0.000 1.110 96 M CB -0.212 32.142 32.600 -0.410 0.000 1.328 96 M HN 0.204 nan 8.290 nan 0.000 0.405 97 V N -0.422 119.184 119.914 -0.513 0.000 2.346 97 V HA -0.166 3.944 4.120 -0.017 0.000 0.244 97 V C 2.308 178.259 176.094 -0.238 0.000 1.037 97 V CA 1.405 63.456 62.300 -0.414 0.000 1.029 97 V CB -0.453 31.027 31.823 -0.571 0.000 0.663 97 V HN 0.426 nan 8.190 nan 0.000 0.454 98 V N 0.085 119.875 119.914 -0.207 0.000 2.379 98 V HA -0.145 3.965 4.120 -0.017 0.000 0.245 98 V C 2.127 178.161 176.094 -0.099 0.000 1.044 98 V CA 1.814 64.045 62.300 -0.115 0.000 1.036 98 V CB -0.540 31.239 31.823 -0.073 0.000 0.664 98 V HN 0.596 nan 8.190 nan 0.000 0.453 99 E N -0.232 119.898 120.200 -0.115 0.000 2.460 99 E HA 0.279 4.619 4.350 -0.017 0.000 0.200 99 E C 1.428 177.969 176.600 -0.098 0.000 1.011 99 E CA 0.497 56.842 56.400 -0.092 0.000 0.912 99 E CB 0.519 30.169 29.700 -0.083 0.000 0.953 99 E HN 0.586 nan 8.360 nan 0.000 0.494 100 G N 1.920 110.644 108.800 -0.127 0.000 2.246 100 G HA2 -0.302 3.648 3.960 -0.017 0.000 0.273 100 G HA3 -0.302 3.648 3.960 -0.017 0.000 0.273 100 G C 0.332 175.167 174.900 -0.108 0.000 1.055 100 G CA 0.105 45.134 45.100 -0.119 0.000 0.851 100 G HN 0.442 nan 8.290 nan 0.000 0.500 101 A N -0.079 122.669 122.820 -0.121 0.000 2.448 101 A HA 0.654 4.963 4.320 -0.017 0.000 0.239 101 A C -0.702 176.823 177.584 -0.098 0.000 1.080 101 A CA -0.337 51.639 52.037 -0.102 0.000 0.779 101 A CB 0.076 19.010 19.000 -0.109 0.000 1.026 101 A HN 0.335 nan 8.150 nan 0.000 0.499 102 P HA 0.250 nan 4.420 nan 0.000 0.269 102 P C -2.409 174.846 177.300 -0.074 0.000 1.217 102 P CA -0.616 62.444 63.100 -0.066 0.000 0.783 102 P CB -0.403 31.267 31.700 -0.050 0.000 0.898 103 P HA -0.005 nan 4.420 nan 0.000 0.257 103 P C -0.626 176.643 177.300 -0.051 0.000 1.189 103 P CA 0.702 63.762 63.100 -0.067 0.000 0.780 103 P CB -0.004 31.666 31.700 -0.049 0.000 0.772 104 D N 5.438 125.803 120.400 -0.059 0.000 2.454 104 D HA 0.104 4.734 4.640 -0.017 0.000 0.225 104 D C -1.262 175.026 176.300 -0.021 0.000 1.081 104 D CA -2.349 51.627 54.000 -0.040 0.000 0.864 104 D CB 1.081 41.849 40.800 -0.052 0.000 1.040 104 D HN 0.178 nan 8.370 nan 0.000 0.517 105 P HA -0.160 nan 4.420 nan 0.000 0.222 105 P C 1.283 178.603 177.300 0.033 0.000 1.142 105 P CA 0.795 63.911 63.100 0.027 0.000 0.788 105 P CB 0.255 31.973 31.700 0.030 0.000 0.767 106 T N -0.846 113.718 114.554 0.017 0.000 3.007 106 T HA 0.010 4.349 4.350 -0.017 0.000 0.270 106 T C 1.723 176.442 174.700 0.031 0.000 1.107 106 T CA 0.381 62.494 62.100 0.022 0.000 1.118 106 T CB -0.653 68.221 68.868 0.010 0.000 0.889 106 T HN 0.027 nan 8.240 nan 0.000 0.506 107 L N 0.061 121.298 121.223 0.023 0.000 2.291 107 L HA 0.176 4.505 4.340 -0.017 0.000 0.214 107 L C 2.062 178.974 176.870 0.071 0.000 1.120 107 L CA 0.527 55.389 54.840 0.037 0.000 0.799 107 L CB -0.971 41.094 42.059 0.010 0.000 0.925 107 L HN 0.550 nan 8.230 nan 0.000 0.446 108 G N 0.652 109.503 108.800 0.085 0.000 2.591 108 G HA2 -0.417 3.533 3.960 -0.017 0.000 0.298 108 G HA3 -0.417 3.533 3.960 -0.017 0.000 0.298 108 G C 0.483 175.499 174.900 0.193 0.000 1.195 108 G CA 0.474 45.653 45.100 0.132 0.000 0.989 108 G HN 0.268 nan 8.290 nan 0.000 0.551 109 D N 0.763 121.273 120.400 0.183 0.000 2.263 109 D HA 0.003 4.633 4.640 -0.017 0.000 0.208 109 D C 2.604 178.972 176.300 0.113 0.000 0.971 109 D CA 0.978 55.111 54.000 0.221 0.000 0.867 109 D CB -0.225 40.646 40.800 0.118 0.000 0.929 109 D HN 0.402 nan 8.370 nan 0.000 0.492 110 L N 0.262 121.536 121.223 0.087 0.000 2.261 110 L HA -0.153 4.177 4.340 -0.017 0.000 0.216 110 L C 2.135 179.035 176.870 0.049 0.000 1.114 110 L CA 0.257 55.167 54.840 0.117 0.000 0.777 110 L CB -0.224 41.958 42.059 0.205 0.000 0.910 110 L HN 0.137 nan 8.230 nan 0.000 0.440 111 L N -0.118 121.034 121.223 -0.119 0.000 2.353 111 L HA -0.172 4.157 4.340 -0.017 0.000 0.220 111 L C 2.695 179.298 176.870 -0.445 0.000 1.133 111 L CA 1.522 56.149 54.840 -0.356 0.000 0.798 111 L CB -1.273 40.410 42.059 -0.628 0.000 0.922 111 L HN 0.269 nan 8.230 nan 0.000 0.445 112 A N -0.756 121.887 122.820 -0.295 0.000 2.125 112 A HA -0.127 4.183 4.320 -0.017 0.000 0.219 112 A C 2.092 179.647 177.584 -0.049 0.000 1.156 112 A CA 0.965 52.930 52.037 -0.119 0.000 0.671 112 A CB -0.294 18.754 19.000 0.079 0.000 0.794 112 A HN 0.444 nan 8.150 nan 0.000 0.459 113 L N -0.218 120.995 121.223 -0.017 0.000 2.628 113 L HA -0.018 4.312 4.340 -0.017 0.000 0.229 113 L C 2.446 179.269 176.870 -0.078 0.000 1.137 113 L CA 0.530 55.383 54.840 0.021 0.000 0.909 113 L CB -0.114 42.061 42.059 0.194 0.000 1.137 113 L HN 0.677 nan 8.230 nan 0.000 0.470 114 Q N 0.200 119.916 119.800 -0.139 0.000 2.152 114 Q HA -0.183 4.147 4.340 -0.017 0.000 0.206 114 Q C 1.935 177.855 176.000 -0.132 0.000 0.985 114 Q CA 1.888 57.586 55.803 -0.175 0.000 0.863 114 Q CB -0.675 27.952 28.738 -0.184 0.000 0.904 114 Q HN 0.378 nan 8.270 nan 0.000 0.422 115 G N 0.707 109.451 108.800 -0.092 0.000 2.535 115 G HA2 -0.119 3.830 3.960 -0.017 0.000 0.218 115 G HA3 -0.119 3.830 3.960 -0.017 0.000 0.218 115 G C 1.331 176.193 174.900 -0.063 0.000 1.122 115 G CA 0.682 45.742 45.100 -0.067 0.000 0.769 115 G HN 0.280 nan 8.290 nan 0.000 0.549 116 V N 0.934 120.805 119.914 -0.072 0.000 2.970 116 V HA -0.013 4.097 4.120 -0.017 0.000 0.260 116 V C 3.087 179.132 176.094 -0.082 0.000 1.100 116 V CA 1.306 63.569 62.300 -0.061 0.000 1.122 116 V CB -0.340 31.456 31.823 -0.044 0.000 0.721 116 V HN 0.432 nan 8.190 nan 0.000 0.483 117 A N 0.381 123.132 122.820 -0.114 0.000 2.070 117 A HA -0.195 4.115 4.320 -0.017 0.000 0.220 117 A C 2.099 179.636 177.584 -0.078 0.000 1.159 117 A CA 1.524 53.491 52.037 -0.116 0.000 0.656 117 A CB -0.316 18.601 19.000 -0.137 0.000 0.800 117 A HN 0.592 nan 8.150 nan 0.000 0.453 118 K N -0.757 119.605 120.400 -0.065 0.000 2.404 118 K HA 0.323 4.632 4.320 -0.017 0.000 0.194 118 K C -0.479 176.099 176.600 -0.037 0.000 1.023 118 K CA 0.106 56.364 56.287 -0.048 0.000 1.094 118 K CB 0.234 32.708 32.500 -0.043 0.000 0.841 118 K HN 0.360 nan 8.250 nan 0.000 0.523 119 L N 1.341 122.541 121.223 -0.037 0.000 2.506 119 L HA 0.250 4.579 4.340 -0.017 0.000 0.247 119 L C -2.090 174.767 176.870 -0.022 0.000 1.141 119 L CA -1.841 52.983 54.840 -0.026 0.000 0.973 119 L CB 1.109 43.155 42.059 -0.023 0.000 1.319 119 L HN -0.162 nan 8.230 nan 0.000 0.455 120 P HA -0.280 nan 4.420 nan 0.000 0.218 120 P C 1.494 178.790 177.300 -0.006 0.000 1.154 120 P CA 1.586 64.677 63.100 -0.015 0.000 0.872 120 P CB 0.368 32.060 31.700 -0.014 0.000 0.790 121 A N -1.272 121.545 122.820 -0.005 0.000 2.168 121 A HA -0.082 4.228 4.320 -0.017 0.000 0.215 121 A C 1.735 179.323 177.584 0.007 0.000 1.152 121 A CA 1.117 53.154 52.037 0.001 0.000 0.716 121 A CB -0.416 18.584 19.000 -0.001 0.000 0.794 121 A HN 0.033 nan 8.150 nan 0.000 0.465 122 R N -1.180 119.323 120.500 0.004 0.000 2.476 122 R HA 0.230 4.560 4.340 -0.017 0.000 0.276 122 R C 1.347 177.660 176.300 0.022 0.000 0.941 122 R CA 0.293 56.400 56.100 0.013 0.000 1.088 122 R CB -0.858 29.445 30.300 0.005 0.000 1.216 122 R HN 0.331 nan 8.270 nan 0.000 0.533 123 V N 1.644 121.566 119.914 0.014 0.000 2.332 123 V HA -0.259 3.850 4.120 -0.017 0.000 0.248 123 V C 2.112 178.242 176.094 0.060 0.000 1.055 123 V CA 1.856 64.165 62.300 0.015 0.000 1.038 123 V CB -0.265 31.556 31.823 -0.002 0.000 0.651 123 V HN 0.276 nan 8.190 nan 0.000 0.450 124 K N -0.914 119.526 120.400 0.067 0.000 2.211 124 K HA -0.151 4.159 4.320 -0.017 0.000 0.203 124 K C 2.165 178.826 176.600 0.103 0.000 1.050 124 K CA 1.552 57.899 56.287 0.100 0.000 0.945 124 K CB -0.425 32.123 32.500 0.079 0.000 0.732 124 K HN 0.500 nan 8.250 nan 0.000 0.451 125 C N 0.546 119.891 119.300 0.075 0.000 2.446 125 C HA -0.052 4.398 4.460 -0.017 0.000 0.277 125 C C 2.886 177.929 174.990 0.087 0.000 1.275 125 C CA 0.835 59.892 59.018 0.065 0.000 1.727 125 C CB -0.818 26.949 27.740 0.044 0.000 2.010 125 C HN 0.521 nan 8.230 nan 0.000 0.486 126 A N 1.120 124.017 122.820 0.128 0.000 1.929 126 A HA -0.129 4.181 4.320 -0.017 0.000 0.216 126 A C 2.257 180.062 177.584 0.368 0.000 1.176 126 A CA 2.227 54.407 52.037 0.237 0.000 0.628 126 A CB -0.971 18.188 19.000 0.265 0.000 0.816 126 A HN 0.662 nan 8.150 nan 0.000 0.444 127 T N -2.628 112.104 114.554 0.296 0.000 3.067 127 T HA 0.043 4.382 4.350 -0.017 0.000 0.261 127 T C 1.656 176.458 174.700 0.170 0.000 1.110 127 T CA 0.869 63.130 62.100 0.269 0.000 1.113 127 T CB -0.327 68.599 68.868 0.097 0.000 0.917 127 T HN 0.107 nan 8.240 nan 0.000 0.499 128 L N 2.223 123.548 121.223 0.170 0.000 1.997 128 L HA -0.058 4.271 4.340 -0.017 0.000 0.216 128 L C 2.876 179.782 176.870 0.060 0.000 1.074 128 L CA 2.216 57.141 54.840 0.143 0.000 0.763 128 L CB -1.216 40.893 42.059 0.083 0.000 0.890 128 L HN 0.384 nan 8.230 nan 0.000 0.434 129 A N -1.842 120.934 122.820 -0.075 0.000 1.933 129 A HA -0.236 4.073 4.320 -0.017 0.000 0.218 129 A C 2.021 179.435 177.584 -0.283 0.000 1.175 129 A CA 1.734 53.620 52.037 -0.251 0.000 0.628 129 A CB -1.235 17.460 19.000 -0.508 0.000 0.814 129 A HN 0.673 nan 8.150 nan 0.000 0.444 130 W N -0.832 120.350 121.300 -0.197 0.000 2.381 130 W HA -0.076 4.575 4.660 -0.015 0.000 0.301 130 W C 2.327 178.774 176.519 -0.120 0.000 1.205 130 W CA 1.504 58.726 57.345 -0.205 0.000 1.285 130 W CB -0.580 28.722 29.460 -0.263 0.000 1.133 130 W HN 0.533 nan 8.180 nan 0.000 0.521 131 H N -0.745 118.448 119.070 0.205 0.000 2.387 131 H HA -0.112 4.433 4.556 -0.017 0.000 0.299 131 H C 2.274 177.645 175.328 0.070 0.000 1.090 131 H CA 1.446 57.569 56.048 0.126 0.000 1.332 131 H CB -0.335 29.487 29.762 0.100 0.000 1.386 131 H HN 0.140 nan 8.280 nan 0.000 0.516 132 A N 0.824 123.731 122.820 0.146 0.000 1.902 132 A HA -0.153 4.157 4.320 -0.017 0.000 0.217 132 A C 2.255 179.861 177.584 0.036 0.000 1.181 132 A CA 1.396 53.475 52.037 0.070 0.000 0.623 132 A CB -0.704 18.313 19.000 0.028 0.000 0.818 132 A HN 0.354 nan 8.150 nan 0.000 0.443 133 L N 0.266 121.483 121.223 -0.010 0.000 2.012 133 L HA -0.202 4.128 4.340 -0.017 0.000 0.210 133 L C 2.213 179.108 176.870 0.041 0.000 1.073 133 L CA 2.590 57.415 54.840 -0.026 0.000 0.748 133 L CB -0.721 41.274 42.059 -0.107 0.000 0.891 133 L HN 0.535 nan 8.230 nan 0.000 0.431 134 E N -0.646 119.611 120.200 0.094 0.000 2.097 134 E HA -0.310 4.029 4.350 -0.017 0.000 0.196 134 E C 2.104 178.752 176.600 0.080 0.000 1.000 134 E CA 1.593 58.057 56.400 0.106 0.000 0.804 134 E CB -0.184 29.607 29.700 0.152 0.000 0.740 134 E HN 0.661 nan 8.360 nan 0.000 0.454 135 E N 0.283 120.530 120.200 0.079 0.000 2.106 135 E HA -0.150 4.190 4.350 -0.017 0.000 0.192 135 E C 2.002 178.628 176.600 0.042 0.000 0.984 135 E CA 0.791 57.225 56.400 0.058 0.000 0.806 135 E CB -0.004 29.730 29.700 0.056 0.000 0.750 135 E HN 0.211 nan 8.360 nan 0.000 0.458 136 A N 0.722 123.565 122.820 0.037 0.000 1.969 136 A HA -0.064 4.246 4.320 -0.017 0.000 0.218 136 A C 1.935 179.534 177.584 0.025 0.000 1.169 136 A CA 0.705 52.757 52.037 0.026 0.000 0.635 136 A CB -0.279 18.731 19.000 0.017 0.000 0.810 136 A HN 0.271 nan 8.150 nan 0.000 0.445 137 L N -0.671 120.571 121.223 0.032 0.000 2.612 137 L HA 0.134 4.463 4.340 -0.017 0.000 0.230 137 L C 1.224 178.114 176.870 0.034 0.000 1.140 137 L CA -0.551 54.308 54.840 0.032 0.000 0.896 137 L CB -0.371 41.712 42.059 0.040 0.000 1.065 137 L HN 0.218 nan 8.230 nan 0.000 0.447 138 R N 0.000 120.520 120.500 0.034 0.000 2.786 138 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 138 R CA 0.000 56.119 56.100 0.031 0.000 0.921 138 R CB 0.000 30.317 30.300 0.029 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535