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 3icl_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTVTGLPNRQ LFCDRLLQAL AAHERDGNPV VLLFLDVDNF KSINDSLGHL DATA SEQUENCE VGDRLLRATA ERIRTAVRDG DTVARIGGDK FTILLNGAKD TLNGALVAQK DATA SEQUENCE ILDGLAQPFV FGAQQIVISV SIGIAVSPAD GETXEQLLRN ADTAXYHAKS DATA SEQUENCE RGKNNYQFFS P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 2 T N 1.303 115.860 114.554 0.004 0.000 2.699 2 T HA -0.148 4.194 4.350 -0.014 0.000 0.268 2 T C 1.961 176.669 174.700 0.014 0.000 1.036 2 T CA 1.629 63.735 62.100 0.010 0.000 1.147 2 T CB -0.005 68.867 68.868 0.007 0.000 0.862 2 T HN 0.365 nan 8.240 nan 0.000 0.446 3 V N 1.857 121.776 119.914 0.007 0.000 2.343 3 V HA -0.151 3.961 4.120 -0.014 0.000 0.247 3 V C 2.835 178.947 176.094 0.030 0.000 1.051 3 V CA 2.153 64.460 62.300 0.012 0.000 1.036 3 V CB -1.011 30.806 31.823 -0.010 0.000 0.654 3 V HN 0.775 nan 8.190 nan 0.000 0.451 4 T N -4.240 110.336 114.554 0.038 0.000 2.969 4 T HA 0.370 4.711 4.350 -0.014 0.000 0.250 4 T C 1.570 176.301 174.700 0.053 0.000 1.021 4 T CA 0.979 63.118 62.100 0.066 0.000 1.003 4 T CB 0.945 69.886 68.868 0.123 0.000 1.040 4 T HN 0.964 nan 8.240 nan 0.000 0.492 5 G N 1.560 110.384 108.800 0.040 0.000 2.159 5 G HA2 -0.202 3.750 3.960 -0.014 0.000 0.256 5 G HA3 -0.202 3.750 3.960 -0.014 0.000 0.256 5 G C -0.026 174.896 174.900 0.037 0.000 0.977 5 G CA 0.293 45.414 45.100 0.034 0.000 0.652 5 G HN 0.634 nan 8.290 nan 0.000 0.531 6 L N 0.538 121.790 121.223 0.048 0.000 2.456 6 L HA 0.427 4.758 4.340 -0.014 0.000 0.257 6 L C -1.482 175.417 176.870 0.048 0.000 1.162 6 L CA -2.099 52.774 54.840 0.056 0.000 0.808 6 L CB 0.413 42.524 42.059 0.086 0.000 1.136 6 L HN -0.101 nan 8.230 nan 0.000 0.466 7 P HA 0.042 nan 4.420 nan 0.000 0.269 7 P C -0.905 176.429 177.300 0.057 0.000 1.215 7 P CA -0.257 62.880 63.100 0.061 0.000 0.780 7 P CB 0.339 32.090 31.700 0.085 0.000 0.898 8 N N 1.556 120.282 118.700 0.045 0.000 2.326 8 N HA 0.003 4.734 4.740 -0.014 0.000 0.239 8 N C 1.290 176.832 175.510 0.053 0.000 1.301 8 N CA -0.225 52.843 53.050 0.030 0.000 0.909 8 N CB 0.200 38.701 38.487 0.022 0.000 1.156 8 N HN 0.304 nan 8.380 nan 0.000 0.462 9 R N 1.044 121.555 120.500 0.019 0.000 2.096 9 R HA -0.146 4.185 4.340 -0.014 0.000 0.235 9 R C 1.781 178.134 176.300 0.088 0.000 1.127 9 R CA 1.598 57.712 56.100 0.023 0.000 0.968 9 R CB -0.504 29.781 30.300 -0.024 0.000 0.861 9 R HN 0.598 nan 8.270 nan 0.000 0.440 10 Q N -0.189 119.646 119.800 0.058 0.000 2.079 10 Q HA -0.070 4.261 4.340 -0.014 0.000 0.200 10 Q C 1.828 177.864 176.000 0.061 0.000 0.974 10 Q CA 1.668 57.503 55.803 0.052 0.000 0.840 10 Q CB -0.512 28.243 28.738 0.028 0.000 0.898 10 Q HN 0.374 nan 8.270 nan 0.000 0.430 11 L N -0.234 121.027 121.223 0.063 0.000 2.056 11 L HA -0.018 4.314 4.340 -0.014 0.000 0.207 11 L C 2.046 178.949 176.870 0.056 0.000 1.078 11 L CA 1.700 56.567 54.840 0.046 0.000 0.749 11 L CB -0.948 41.137 42.059 0.043 0.000 0.901 11 L HN 0.403 nan 8.230 nan 0.000 0.433 12 F N -0.438 119.495 119.950 -0.028 0.000 2.095 12 F HA -0.300 4.225 4.527 -0.003 0.000 0.298 12 F C 2.738 178.518 175.800 -0.034 0.000 1.104 12 F CA 1.943 59.921 58.000 -0.035 0.000 1.232 12 F CB -0.912 38.057 39.000 -0.052 0.000 0.987 12 F HN 0.341 nan 8.300 nan 0.000 0.475 13 C N 0.982 120.396 119.300 0.190 0.000 2.413 13 C HA -0.219 4.233 4.460 -0.014 0.000 0.276 13 C C 2.619 177.586 174.990 -0.038 0.000 1.236 13 C CA 2.059 61.133 59.018 0.093 0.000 1.735 13 C CB -1.459 26.342 27.740 0.102 0.000 2.031 13 C HN 0.571 nan 8.230 nan 0.000 0.474 14 D N 0.092 120.470 120.400 -0.036 0.000 2.117 14 D HA -0.079 4.552 4.640 -0.014 0.000 0.197 14 D C 2.516 178.753 176.300 -0.105 0.000 0.987 14 D CA 1.005 54.972 54.000 -0.055 0.000 0.829 14 D CB -0.445 40.335 40.800 -0.033 0.000 0.961 14 D HN 0.508 nan 8.370 nan 0.000 0.460 15 R N 0.227 120.630 120.500 -0.162 0.000 2.081 15 R HA -0.091 4.241 4.340 -0.014 0.000 0.235 15 R C 2.249 178.397 176.300 -0.253 0.000 1.131 15 R CA 0.400 56.374 56.100 -0.210 0.000 0.960 15 R CB -1.046 29.087 30.300 -0.277 0.000 0.856 15 R HN 0.244 nan 8.270 nan 0.000 0.436 16 L N 1.273 122.278 121.223 -0.365 0.000 2.046 16 L HA -0.094 4.237 4.340 -0.014 0.000 0.208 16 L C 2.179 178.965 176.870 -0.141 0.000 1.077 16 L CA 1.522 56.185 54.840 -0.295 0.000 0.747 16 L CB -0.691 41.177 42.059 -0.319 0.000 0.896 16 L HN 0.084 nan 8.230 nan 0.000 0.432 17 L N -0.998 120.161 121.223 -0.107 0.000 2.046 17 L HA -0.233 4.098 4.340 -0.014 0.000 0.208 17 L C 2.638 179.465 176.870 -0.072 0.000 1.077 17 L CA 1.449 56.249 54.840 -0.066 0.000 0.747 17 L CB -0.579 41.452 42.059 -0.048 0.000 0.896 17 L HN 0.359 nan 8.230 nan 0.000 0.432 18 Q N 0.010 119.758 119.800 -0.087 0.000 2.119 18 Q HA -0.122 4.209 4.340 -0.014 0.000 0.201 18 Q C 2.200 178.134 176.000 -0.110 0.000 0.972 18 Q CA 1.867 57.616 55.803 -0.090 0.000 0.847 18 Q CB -0.210 28.476 28.738 -0.086 0.000 0.903 18 Q HN 0.441 nan 8.270 nan 0.000 0.433 19 A N -0.113 122.649 122.820 -0.097 0.000 1.930 19 A HA -0.111 4.200 4.320 -0.014 0.000 0.217 19 A C 2.039 179.590 177.584 -0.055 0.000 1.175 19 A CA 1.220 53.220 52.037 -0.062 0.000 0.627 19 A CB -0.698 18.297 19.000 -0.008 0.000 0.815 19 A HN 0.437 nan 8.150 nan 0.000 0.443 20 L N -0.948 120.248 121.223 -0.046 0.000 2.201 20 L HA -0.159 4.172 4.340 -0.014 0.000 0.212 20 L C 2.944 179.788 176.870 -0.043 0.000 1.105 20 L CA 0.882 55.708 54.840 -0.023 0.000 0.775 20 L CB -0.357 41.691 42.059 -0.018 0.000 0.913 20 L HN 0.453 nan 8.230 nan 0.000 0.440 21 A N -0.433 122.343 122.820 -0.074 0.000 1.970 21 A HA 0.058 4.369 4.320 -0.014 0.000 0.216 21 A C 2.438 179.947 177.584 -0.124 0.000 1.170 21 A CA 1.254 53.243 52.037 -0.079 0.000 0.645 21 A CB -0.355 18.601 19.000 -0.074 0.000 0.816 21 A HN 0.351 nan 8.150 nan 0.000 0.447 22 A N -1.177 121.508 122.820 -0.226 0.000 1.935 22 A HA 0.119 4.431 4.320 -0.014 0.000 0.214 22 A C 0.808 178.107 177.584 -0.476 0.000 1.178 22 A CA 0.489 52.278 52.037 -0.412 0.000 0.640 22 A CB -0.231 18.383 19.000 -0.642 0.000 0.825 22 A HN 0.517 nan 8.150 nan 0.000 0.447 23 H N -0.103 118.958 119.070 -0.016 0.000 2.762 23 H HA 0.480 5.022 4.556 -0.024 0.000 0.310 23 H C -0.744 174.581 175.328 -0.004 0.000 1.004 23 H CA -0.454 55.589 56.048 -0.010 0.000 1.267 23 H CB 1.240 30.995 29.762 -0.011 0.000 1.437 23 H HN 0.304 nan 8.280 nan 0.000 0.498 24 E N 2.096 122.356 120.200 0.100 0.000 2.810 24 E HA 0.140 4.481 4.350 -0.014 0.000 0.214 24 E C 0.258 176.891 176.600 0.054 0.000 0.980 24 E CA -0.259 56.178 56.400 0.062 0.000 1.159 24 E CB 1.217 30.936 29.700 0.032 0.000 1.047 24 E HN 0.464 nan 8.360 nan 0.000 0.484 25 R N 0.672 121.212 120.500 0.065 0.000 2.410 25 R HA 0.135 4.466 4.340 -0.014 0.000 0.288 25 R C 0.774 177.095 176.300 0.035 0.000 1.051 25 R CA -0.169 55.958 56.100 0.045 0.000 1.021 25 R CB 0.839 31.167 30.300 0.046 0.000 1.032 25 R HN -0.117 nan 8.270 nan 0.000 0.481 26 D N 1.550 121.965 120.400 0.026 0.000 2.264 26 D HA -0.070 4.562 4.640 -0.014 0.000 0.208 26 D C 1.551 177.859 176.300 0.013 0.000 0.966 26 D CA 1.265 55.277 54.000 0.020 0.000 0.864 26 D CB 0.202 41.011 40.800 0.015 0.000 0.933 26 D HN 0.738 nan 8.370 nan 0.000 0.499 27 G N -0.919 107.886 108.800 0.009 0.000 2.777 27 G HA2 -0.104 3.848 3.960 -0.014 0.000 0.211 27 G HA3 -0.104 3.848 3.960 -0.014 0.000 0.211 27 G C 0.772 175.664 174.900 -0.014 0.000 1.149 27 G CA -0.045 45.054 45.100 -0.000 0.000 0.785 27 G HN 0.189 nan 8.290 nan 0.000 0.536 28 N N 0.022 118.712 118.700 -0.018 0.000 2.639 28 N HA 0.233 4.965 4.740 -0.014 0.000 0.265 28 N C -2.870 172.606 175.510 -0.057 0.000 1.689 28 N CA -1.301 51.706 53.050 -0.071 0.000 0.813 28 N CB 1.609 40.030 38.487 -0.110 0.000 1.353 28 N HN 0.031 nan 8.380 nan 0.000 0.510 29 P HA 0.135 nan 4.420 nan 0.000 0.274 29 P C -0.286 177.031 177.300 0.029 0.000 1.256 29 P CA -0.325 62.796 63.100 0.034 0.000 0.795 29 P CB 1.397 33.123 31.700 0.044 0.000 1.038 30 V N 1.156 121.109 119.914 0.064 0.000 2.546 30 V HA 0.209 4.320 4.120 -0.014 0.000 0.284 30 V C 0.509 176.635 176.094 0.054 0.000 1.050 30 V CA -0.151 62.182 62.300 0.056 0.000 0.981 30 V CB 1.333 33.193 31.823 0.061 0.000 0.990 30 V HN 0.262 nan 8.190 nan 0.000 0.474 31 V N 5.868 125.808 119.914 0.044 0.000 2.709 31 V HA 0.510 4.621 4.120 -0.014 0.000 0.308 31 V C -0.761 175.364 176.094 0.051 0.000 1.062 31 V CA -0.699 61.638 62.300 0.061 0.000 0.901 31 V CB 1.935 33.796 31.823 0.062 0.000 1.003 31 V HN 0.596 nan 8.190 nan 0.000 0.425 32 L N 4.915 126.178 121.223 0.067 0.000 2.333 32 L HA 0.703 5.034 4.340 -0.014 0.000 0.280 32 L C -1.003 175.901 176.870 0.056 0.000 1.004 32 L CA -0.199 54.687 54.840 0.077 0.000 0.820 32 L CB 1.541 43.663 42.059 0.106 0.000 1.247 32 L HN 0.489 nan 8.230 nan 0.000 0.416 33 L N 4.881 126.123 121.223 0.031 0.000 2.329 33 L HA 0.498 4.830 4.340 -0.014 0.000 0.279 33 L C -1.045 175.844 176.870 0.031 0.000 1.014 33 L CA -0.024 54.823 54.840 0.013 0.000 0.814 33 L CB 1.486 43.522 42.059 -0.037 0.000 1.257 33 L HN 0.366 nan 8.230 nan 0.000 0.424 34 F N 4.143 124.066 119.950 -0.045 0.000 2.382 34 F HA 0.538 5.063 4.527 -0.003 0.000 0.361 34 F C -0.532 175.228 175.800 -0.068 0.000 1.109 34 F CA -0.613 57.346 58.000 -0.068 0.000 1.031 34 F CB 1.277 40.218 39.000 -0.098 0.000 1.234 34 F HN 0.269 nan 8.300 nan 0.000 0.445 35 L N 5.203 126.555 121.223 0.216 0.000 2.309 35 L HA 0.524 4.855 4.340 -0.014 0.000 0.282 35 L C -1.147 175.829 176.870 0.176 0.000 1.036 35 L CA -0.390 54.549 54.840 0.166 0.000 0.806 35 L CB 1.125 43.267 42.059 0.138 0.000 1.220 35 L HN 0.444 nan 8.230 nan 0.000 0.429 36 D N 3.296 123.751 120.400 0.092 0.000 2.505 36 D HA 0.254 4.885 4.640 -0.014 0.000 0.249 36 D C -1.053 175.296 176.300 0.081 0.000 1.082 36 D CA -0.282 53.744 54.000 0.043 0.000 0.839 36 D CB 2.382 43.144 40.800 -0.065 0.000 1.317 36 D HN 0.227 nan 8.370 nan 0.000 0.497 37 V N 5.247 125.215 119.914 0.090 0.000 2.299 37 V HA 0.064 4.176 4.120 -0.014 0.000 0.255 37 V C 1.001 177.176 176.094 0.136 0.000 1.100 37 V CA -0.433 61.943 62.300 0.127 0.000 0.938 37 V CB 0.826 32.728 31.823 0.133 0.000 1.139 37 V HN 0.505 nan 8.190 nan 0.000 0.490 38 D N 3.664 124.131 120.400 0.113 0.000 2.133 38 D HA -0.170 4.461 4.640 -0.014 0.000 0.195 38 D C 1.590 177.961 176.300 0.118 0.000 0.997 38 D CA 1.909 55.971 54.000 0.104 0.000 0.840 38 D CB -0.040 40.812 40.800 0.087 0.000 0.947 38 D HN 0.736 nan 8.370 nan 0.000 0.452 39 N N -0.031 118.744 118.700 0.125 0.000 2.279 39 N HA -0.050 4.682 4.740 -0.014 0.000 0.226 39 N C 1.128 176.701 175.510 0.105 0.000 1.126 39 N CA -0.343 52.767 53.050 0.100 0.000 0.846 39 N CB -0.681 37.853 38.487 0.077 0.000 1.050 39 N HN 0.088 nan 8.380 nan 0.000 0.502 40 F N 2.061 122.019 119.950 0.013 0.000 2.102 40 F HA -0.069 4.452 4.527 -0.010 0.000 0.298 40 F C 2.253 178.041 175.800 -0.020 0.000 1.105 40 F CA 1.527 59.521 58.000 -0.009 0.000 1.239 40 F CB 0.027 39.014 39.000 -0.022 0.000 0.991 40 F HN 0.087 nan 8.300 nan 0.000 0.474 41 K N 0.299 120.700 120.400 0.003 0.000 2.044 41 K HA -0.230 4.081 4.320 -0.014 0.000 0.210 41 K C 2.288 178.793 176.600 -0.158 0.000 1.049 41 K CA 2.127 58.361 56.287 -0.088 0.000 0.927 41 K CB -0.471 32.044 32.500 0.025 0.000 0.713 41 K HN 0.453 nan 8.250 nan 0.000 0.443 42 S N 0.896 116.540 115.700 -0.093 0.000 2.382 42 S HA -0.143 4.318 4.470 -0.014 0.000 0.228 42 S C 2.041 176.565 174.600 -0.128 0.000 1.027 42 S CA 1.126 59.279 58.200 -0.078 0.000 0.991 42 S CB -0.449 62.732 63.200 -0.031 0.000 0.823 42 S HN 0.233 nan 8.310 nan 0.000 0.469 43 I N 3.184 123.638 120.570 -0.194 0.000 2.133 43 I HA -0.109 4.052 4.170 -0.014 0.000 0.238 43 I C 2.616 178.538 176.117 -0.325 0.000 1.074 43 I CA 1.585 62.750 61.300 -0.225 0.000 1.342 43 I CB -1.942 35.911 38.000 -0.244 0.000 1.053 43 I HN 0.355 nan 8.210 nan 0.000 0.404 44 N N 1.198 119.536 118.700 -0.603 0.000 2.149 44 N HA -0.202 4.529 4.740 -0.014 0.000 0.188 44 N C 1.431 176.825 175.510 -0.194 0.000 1.019 44 N CA 1.581 54.309 53.050 -0.538 0.000 0.857 44 N CB -0.017 37.962 38.487 -0.847 0.000 0.997 44 N HN 0.268 nan 8.380 nan 0.000 0.426 45 D N -0.904 119.403 120.400 -0.155 0.000 2.084 45 D HA -0.046 4.585 4.640 -0.014 0.000 0.196 45 D C 1.937 178.209 176.300 -0.046 0.000 0.985 45 D CA 0.938 54.907 54.000 -0.052 0.000 0.826 45 D CB -0.434 40.339 40.800 -0.044 0.000 0.978 45 D HN 0.189 nan 8.370 nan 0.000 0.456 46 S N 0.549 116.209 115.700 -0.065 0.000 2.348 46 S HA -0.042 4.420 4.470 -0.014 0.000 0.221 46 S C 2.144 176.717 174.600 -0.045 0.000 1.033 46 S CA 0.711 58.883 58.200 -0.046 0.000 1.010 46 S CB -0.149 63.027 63.200 -0.041 0.000 0.891 46 S HN 0.233 nan 8.310 nan 0.000 0.442 47 L N 0.647 121.831 121.223 -0.066 0.000 2.509 47 L HA 0.284 4.616 4.340 -0.014 0.000 0.222 47 L C 1.139 177.973 176.870 -0.060 0.000 1.123 47 L CA 0.162 54.965 54.840 -0.063 0.000 0.856 47 L CB -0.947 41.062 42.059 -0.084 0.000 0.985 47 L HN 0.474 nan 8.230 nan 0.000 0.456 48 G N -0.449 108.330 108.800 -0.036 0.000 2.663 48 G HA2 -0.209 3.743 3.960 -0.014 0.000 0.686 48 G HA3 -0.209 3.743 3.960 -0.014 0.000 0.686 48 G C 0.023 174.975 174.900 0.086 0.000 1.246 48 G CA -0.296 44.809 45.100 0.010 0.000 0.795 48 G HN 0.356 nan 8.290 nan 0.000 0.627 49 H N 0.286 119.308 119.070 -0.080 0.000 2.491 49 H HA 0.023 4.570 4.556 -0.013 0.000 0.290 49 H C 2.683 177.976 175.328 -0.059 0.000 1.050 49 H CA 1.057 57.072 56.048 -0.055 0.000 1.309 49 H CB 0.226 29.975 29.762 -0.022 0.000 1.392 49 H HN 0.329 nan 8.280 nan 0.000 0.554 50 L N 0.130 121.379 121.223 0.044 0.000 1.994 50 L HA -0.170 4.161 4.340 -0.014 0.000 0.208 50 L C 2.478 179.286 176.870 -0.103 0.000 1.071 50 L CA 0.861 55.689 54.840 -0.020 0.000 0.745 50 L CB -0.287 41.752 42.059 -0.034 0.000 0.892 50 L HN 0.133 nan 8.230 nan 0.000 0.431 51 V N -0.012 119.799 119.914 -0.172 0.000 2.427 51 V HA -0.161 3.950 4.120 -0.014 0.000 0.248 51 V C 2.603 178.481 176.094 -0.362 0.000 1.051 51 V CA 1.813 63.877 62.300 -0.393 0.000 1.048 51 V CB -1.147 30.453 31.823 -0.370 0.000 0.666 51 V HN 0.571 nan 8.190 nan 0.000 0.456 52 G N -0.062 108.635 108.800 -0.172 0.000 2.446 52 G HA2 -0.270 3.682 3.960 -0.014 0.000 0.217 52 G HA3 -0.270 3.682 3.960 -0.014 0.000 0.217 52 G C 1.239 176.223 174.900 0.140 0.000 1.168 52 G CA 1.137 46.215 45.100 -0.037 0.000 0.771 52 G HN 0.501 nan 8.290 nan 0.000 0.551 53 D N 0.385 120.815 120.400 0.051 0.000 2.117 53 D HA -0.041 4.590 4.640 -0.014 0.000 0.198 53 D C 2.700 179.010 176.300 0.018 0.000 0.982 53 D CA 0.542 54.569 54.000 0.044 0.000 0.828 53 D CB -0.243 40.574 40.800 0.029 0.000 0.967 53 D HN 0.270 nan 8.370 nan 0.000 0.464 54 R N 0.033 120.500 120.500 -0.056 0.000 2.081 54 R HA -0.112 4.219 4.340 -0.014 0.000 0.235 54 R C 2.260 178.606 176.300 0.077 0.000 1.131 54 R CA 0.576 56.661 56.100 -0.026 0.000 0.960 54 R CB -0.453 29.744 30.300 -0.171 0.000 0.856 54 R HN 0.146 nan 8.270 nan 0.000 0.436 55 L N 1.265 122.476 121.223 -0.019 0.000 2.017 55 L HA -0.137 4.195 4.340 -0.014 0.000 0.208 55 L C 1.965 178.845 176.870 0.016 0.000 1.073 55 L CA 1.635 56.537 54.840 0.104 0.000 0.745 55 L CB -0.460 41.644 42.059 0.075 0.000 0.894 55 L HN 0.137 nan 8.230 nan 0.000 0.432 56 L N -0.750 120.513 121.223 0.065 0.000 2.079 56 L HA -0.221 4.110 4.340 -0.014 0.000 0.210 56 L C 2.811 179.745 176.870 0.106 0.000 1.081 56 L CA 1.573 56.446 54.840 0.055 0.000 0.752 56 L CB -0.528 41.505 42.059 -0.043 0.000 0.896 56 L HN 0.324 nan 8.230 nan 0.000 0.433 57 R N 0.032 120.584 120.500 0.086 0.000 2.090 57 R HA -0.106 4.226 4.340 -0.014 0.000 0.228 57 R C 2.293 178.647 176.300 0.091 0.000 1.110 57 R CA 1.180 57.333 56.100 0.087 0.000 0.973 57 R CB -0.118 30.233 30.300 0.084 0.000 0.869 57 R HN 0.328 nan 8.270 nan 0.000 0.440 58 A N -0.372 122.530 122.820 0.137 0.000 1.968 58 A HA -0.061 4.251 4.320 -0.014 0.000 0.217 58 A C 2.002 179.720 177.584 0.224 0.000 1.169 58 A CA 1.600 53.771 52.037 0.223 0.000 0.638 58 A CB -0.417 18.820 19.000 0.394 0.000 0.812 58 A HN 0.359 nan 8.150 nan 0.000 0.446 59 T N 0.143 114.727 114.554 0.051 0.000 2.812 59 T HA 0.063 4.405 4.350 -0.014 0.000 0.264 59 T C 2.254 176.805 174.700 -0.249 0.000 1.042 59 T CA 1.290 63.366 62.100 -0.039 0.000 1.140 59 T CB -0.351 68.418 68.868 -0.164 0.000 0.870 59 T HN 0.553 nan 8.240 nan 0.000 0.445 60 A N 1.737 124.379 122.820 -0.296 0.000 1.933 60 A HA -0.148 4.164 4.320 -0.014 0.000 0.218 60 A C 2.167 179.651 177.584 -0.167 0.000 1.175 60 A CA 1.618 53.440 52.037 -0.358 0.000 0.628 60 A CB -0.483 18.471 19.000 -0.078 0.000 0.814 60 A HN 0.585 nan 8.150 nan 0.000 0.444 61 E N -0.602 119.563 120.200 -0.058 0.000 2.107 61 E HA -0.120 4.222 4.350 -0.014 0.000 0.191 61 E C 2.284 178.867 176.600 -0.029 0.000 0.982 61 E CA 0.809 57.197 56.400 -0.021 0.000 0.809 61 E CB -0.158 29.555 29.700 0.022 0.000 0.756 61 E HN 0.517 nan 8.360 nan 0.000 0.459 62 R N 0.489 120.982 120.500 -0.012 0.000 2.115 62 R HA -0.053 4.278 4.340 -0.014 0.000 0.230 62 R C 2.335 178.600 176.300 -0.059 0.000 1.111 62 R CA 0.851 56.940 56.100 -0.018 0.000 0.976 62 R CB -0.215 30.101 30.300 0.028 0.000 0.870 62 R HN 0.219 nan 8.270 nan 0.000 0.445 63 I N 0.494 120.995 120.570 -0.115 0.000 2.252 63 I HA -0.262 3.899 4.170 -0.014 0.000 0.245 63 I C 2.332 178.392 176.117 -0.094 0.000 1.102 63 I CA 1.320 62.536 61.300 -0.140 0.000 1.385 63 I CB -0.233 37.608 38.000 -0.265 0.000 1.064 63 I HN 0.126 nan 8.210 nan 0.000 0.414 64 R N 0.360 120.810 120.500 -0.083 0.000 2.120 64 R HA -0.149 4.183 4.340 -0.014 0.000 0.234 64 R C 2.328 178.605 176.300 -0.038 0.000 1.123 64 R CA 1.967 58.038 56.100 -0.049 0.000 0.975 64 R CB -0.684 29.595 30.300 -0.034 0.000 0.866 64 R HN 0.518 nan 8.270 nan 0.000 0.446 65 T N -2.070 112.460 114.554 -0.039 0.000 2.995 65 T HA 0.060 4.401 4.350 -0.014 0.000 0.269 65 T C 1.796 176.475 174.700 -0.035 0.000 1.091 65 T CA 0.950 63.031 62.100 -0.033 0.000 1.128 65 T CB 0.158 69.007 68.868 -0.032 0.000 0.891 65 T HN 0.213 nan 8.240 nan 0.000 0.492 66 A N 1.019 123.813 122.820 -0.043 0.000 2.220 66 A HA 0.566 4.878 4.320 -0.014 0.000 0.211 66 A C 1.304 178.862 177.584 -0.043 0.000 1.176 66 A CA 0.243 52.254 52.037 -0.043 0.000 0.834 66 A CB -0.248 18.724 19.000 -0.048 0.000 0.868 66 A HN 0.599 nan 8.150 nan 0.000 0.488 67 V N -2.926 116.963 119.914 -0.041 0.000 3.503 67 V HA 0.738 4.850 4.120 -0.014 0.000 0.294 67 V C -0.070 176.006 176.094 -0.030 0.000 1.102 67 V CA -1.345 60.933 62.300 -0.037 0.000 0.979 67 V CB 0.394 32.197 31.823 -0.032 0.000 1.240 67 V HN 0.283 nan 8.190 nan 0.000 0.444 68 R N 0.016 120.499 120.500 -0.028 0.000 2.598 68 R HA 0.487 4.818 4.340 -0.014 0.000 0.279 68 R C -0.770 175.517 176.300 -0.020 0.000 0.984 68 R CA -0.517 55.568 56.100 -0.025 0.000 0.999 68 R CB 0.417 30.700 30.300 -0.029 0.000 1.114 68 R HN 0.928 nan 8.270 nan 0.000 0.493 69 D N 0.199 120.589 120.400 -0.017 0.000 2.493 69 D HA 0.272 4.904 4.640 -0.014 0.000 0.240 69 D C 0.994 177.286 176.300 -0.013 0.000 1.142 69 D CA 2.095 56.087 54.000 -0.013 0.000 0.872 69 D CB 0.510 41.304 40.800 -0.011 0.000 1.173 69 D HN 0.622 nan 8.370 nan 0.000 0.467 70 G N 3.140 111.934 108.800 -0.011 0.000 2.238 70 G HA2 -0.209 3.743 3.960 -0.014 0.000 0.217 70 G HA3 -0.209 3.743 3.960 -0.014 0.000 0.217 70 G C 0.056 174.946 174.900 -0.016 0.000 0.996 70 G CA 0.003 45.097 45.100 -0.010 0.000 0.632 70 G HN 0.603 nan 8.290 nan 0.000 0.503 71 D N 1.068 121.458 120.400 -0.017 0.000 2.329 71 D HA 0.606 5.237 4.640 -0.014 0.000 0.246 71 D C 0.272 176.566 176.300 -0.009 0.000 1.111 71 D CA 0.607 54.595 54.000 -0.019 0.000 0.941 71 D CB 1.204 41.996 40.800 -0.014 0.000 1.169 71 D HN 0.106 nan 8.370 nan 0.000 0.441 72 T N 0.199 114.751 114.554 -0.003 0.000 2.863 72 T HA 0.536 4.878 4.350 -0.014 0.000 0.285 72 T C -0.421 174.389 174.700 0.183 0.000 1.009 72 T CA -0.647 61.481 62.100 0.048 0.000 0.989 72 T CB 1.578 70.421 68.868 -0.042 0.000 1.004 72 T HN -0.003 nan 8.240 nan 0.000 0.455 73 V N 1.735 121.757 119.914 0.180 0.000 2.656 73 V HA 0.930 5.042 4.120 -0.014 0.000 0.307 73 V C -0.398 175.793 176.094 0.162 0.000 1.051 73 V CA -0.797 61.600 62.300 0.162 0.000 0.893 73 V CB 1.626 33.477 31.823 0.047 0.000 0.999 73 V HN 1.151 nan 8.190 nan 0.000 0.426 74 A N 3.993 126.843 122.820 0.050 0.000 2.520 74 A HA 0.823 5.135 4.320 -0.014 0.000 0.298 74 A C -0.731 176.769 177.584 -0.140 0.000 1.051 74 A CA -0.801 51.209 52.037 -0.044 0.000 0.690 74 A CB 1.694 20.612 19.000 -0.136 0.000 1.281 74 A HN 0.819 nan 8.150 nan 0.000 0.402 75 R N 0.918 121.331 120.500 -0.145 0.000 2.531 75 R HA 0.778 5.109 4.340 -0.014 0.000 0.273 75 R C -0.898 175.165 176.300 -0.395 0.000 1.070 75 R CA -0.170 55.673 56.100 -0.429 0.000 1.112 75 R CB 0.660 30.707 30.300 -0.421 0.000 1.049 75 R HN 0.779 nan 8.270 nan 0.000 0.508 76 I N 1.238 121.541 120.570 -0.445 0.000 2.908 76 I HA 0.287 4.448 4.170 -0.014 0.000 0.300 76 I C -0.031 175.960 176.117 -0.211 0.000 1.385 76 I CA 0.058 61.195 61.300 -0.271 0.000 1.004 76 I CB 2.142 40.006 38.000 -0.227 0.000 1.309 76 I HN 0.852 nan 8.210 nan 0.000 0.449 77 G N 4.327 113.051 108.800 -0.126 0.000 2.283 77 G HA2 -0.073 3.879 3.960 -0.014 0.000 0.280 77 G HA3 -0.073 3.879 3.960 -0.014 0.000 0.280 77 G C 1.067 175.882 174.900 -0.142 0.000 1.029 77 G CA 1.125 46.173 45.100 -0.088 0.000 0.840 77 G HN 2.116 nan 8.290 nan 0.000 0.505 78 G N 0.247 108.923 108.800 -0.205 0.000 4.148 78 G HA2 -0.285 3.667 3.960 -0.014 0.000 0.221 78 G HA3 -0.285 3.667 3.960 -0.014 0.000 0.221 78 G C 0.842 175.471 174.900 -0.452 0.000 1.373 78 G CA 1.172 46.121 45.100 -0.252 0.000 0.940 78 G HN 1.958 nan 8.290 nan 0.000 0.610 79 D N 0.779 120.922 120.400 -0.428 0.000 2.593 79 D HA 0.541 5.173 4.640 -0.014 0.000 0.241 79 D C 0.516 176.545 176.300 -0.450 0.000 1.257 79 D CA 0.020 53.663 54.000 -0.594 0.000 0.828 79 D CB 0.459 40.944 40.800 -0.525 0.000 1.049 79 D HN 0.412 nan 8.370 nan 0.000 0.490 80 K N -0.359 119.750 120.400 -0.486 0.000 2.295 80 K HA 0.693 5.005 4.320 -0.014 0.000 0.239 80 K C -1.261 174.955 176.600 -0.641 0.000 0.991 80 K CA -0.476 55.636 56.287 -0.292 0.000 0.845 80 K CB 1.646 34.159 32.500 0.021 0.000 1.197 80 K HN -0.094 nan 8.250 nan 0.000 0.441 81 F N -0.058 119.803 119.950 -0.149 0.000 2.561 81 F HA 0.326 4.841 4.527 -0.020 0.000 0.313 81 F C -0.171 175.349 175.800 -0.466 0.000 1.126 81 F CA -0.891 56.947 58.000 -0.271 0.000 0.918 81 F CB 2.200 41.094 39.000 -0.177 0.000 1.199 81 F HN 0.382 nan 8.300 nan 0.000 0.444 82 T N 1.327 115.566 114.554 -0.526 0.000 2.749 82 T HA 0.770 5.111 4.350 -0.014 0.000 0.287 82 T C -0.550 173.969 174.700 -0.303 0.000 0.970 82 T CA -0.479 61.153 62.100 -0.781 0.000 0.980 82 T CB 0.703 68.760 68.868 -1.351 0.000 0.924 82 T HN 0.413 nan 8.240 nan 0.000 0.456 83 I N 3.993 124.526 120.570 -0.061 0.000 2.355 83 I HA 0.353 4.515 4.170 -0.014 0.000 0.288 83 I C -0.648 175.576 176.117 0.179 0.000 0.999 83 I CA -1.147 60.218 61.300 0.107 0.000 1.163 83 I CB 1.755 39.763 38.000 0.014 0.000 1.316 83 I HN 0.505 nan 8.210 nan 0.000 0.454 84 L N 8.366 129.721 121.223 0.219 0.000 2.272 84 L HA 0.495 4.827 4.340 -0.014 0.000 0.289 84 L C -0.966 175.903 176.870 -0.001 0.000 1.032 84 L CA -0.066 54.802 54.840 0.046 0.000 0.810 84 L CB 0.805 42.733 42.059 -0.219 0.000 1.205 84 L HN 0.448 nan 8.230 nan 0.000 0.422 85 L N 5.161 126.382 121.223 -0.003 0.000 2.259 85 L HA 0.342 4.674 4.340 -0.014 0.000 0.288 85 L C 0.273 177.130 176.870 -0.022 0.000 1.051 85 L CA -0.422 54.408 54.840 -0.017 0.000 0.824 85 L CB 0.556 42.606 42.059 -0.016 0.000 1.206 85 L HN 0.649 nan 8.230 nan 0.000 0.429 86 N N 3.776 122.461 118.700 -0.026 0.000 2.971 86 N HA 0.216 4.948 4.740 -0.014 0.000 0.294 86 N C 0.319 175.770 175.510 -0.098 0.000 1.210 86 N CA 0.413 53.469 53.050 0.009 0.000 1.157 86 N CB 0.042 38.543 38.487 0.024 0.000 1.450 86 N HN 0.797 nan 8.380 nan 0.000 0.527 87 G N 1.245 109.935 108.800 -0.184 0.000 3.081 87 G HA2 0.001 3.953 3.960 -0.014 0.000 0.603 87 G HA3 0.001 3.953 3.960 -0.014 0.000 0.603 87 G C 0.202 174.982 174.900 -0.200 0.000 1.106 87 G CA -0.274 44.570 45.100 -0.428 0.000 1.001 87 G HN 0.647 nan 8.290 nan 0.000 0.445 88 A N 2.639 125.391 122.820 -0.113 0.000 2.532 88 A HA 0.534 4.846 4.320 -0.014 0.000 0.273 88 A C 1.166 178.723 177.584 -0.046 0.000 1.342 88 A CA 0.797 52.799 52.037 -0.058 0.000 0.929 88 A CB -0.025 18.967 19.000 -0.013 0.000 1.051 88 A HN 0.893 nan 8.150 nan 0.000 0.521 89 K N 1.100 121.458 120.400 -0.070 0.000 2.524 89 K HA -0.000 4.311 4.320 -0.014 0.000 0.279 89 K C -0.453 176.129 176.600 -0.030 0.000 0.993 89 K CA 0.663 56.923 56.287 -0.046 0.000 1.030 89 K CB 0.101 32.567 32.500 -0.056 0.000 0.891 89 K HN 0.419 nan 8.250 nan 0.000 0.488 90 D N 1.578 121.969 120.400 -0.015 0.000 3.076 90 D HA -0.151 4.481 4.640 -0.014 0.000 0.218 90 D C 0.344 176.643 176.300 -0.003 0.000 1.156 90 D CA 1.710 55.705 54.000 -0.008 0.000 0.921 90 D CB -1.402 39.390 40.800 -0.013 0.000 1.113 90 D HN 0.816 nan 8.370 nan 0.000 0.418 91 T N -2.385 112.170 114.554 0.001 0.000 3.085 91 T HA 0.403 4.745 4.350 -0.014 0.000 0.264 91 T C 1.146 175.867 174.700 0.035 0.000 1.019 91 T CA -0.124 61.980 62.100 0.006 0.000 0.910 91 T CB 0.135 68.998 68.868 -0.007 0.000 1.059 91 T HN 0.321 nan 8.240 nan 0.000 0.542 92 L N 1.383 122.632 121.223 0.043 0.000 3.601 92 L HA -0.254 4.077 4.340 -0.014 0.000 0.469 92 L C -0.114 176.837 176.870 0.136 0.000 1.294 92 L CA 0.386 55.268 54.840 0.070 0.000 0.829 92 L CB -2.626 39.482 42.059 0.083 0.000 1.628 92 L HN 0.604 nan 8.230 nan 0.000 0.868 93 N N -0.985 117.784 118.700 0.115 0.000 2.740 93 N HA -0.174 4.557 4.740 -0.014 0.000 0.248 93 N C 1.113 176.774 175.510 0.251 0.000 1.062 93 N CA 1.191 54.357 53.050 0.192 0.000 0.704 93 N CB -0.948 37.668 38.487 0.215 0.000 0.968 93 N HN 0.931 nan 8.380 nan 0.000 0.547 94 G N -1.605 107.254 108.800 0.099 0.000 2.205 94 G HA2 -0.344 3.607 3.960 -0.014 0.000 0.261 94 G HA3 -0.344 3.607 3.960 -0.014 0.000 0.261 94 G C 1.198 176.028 174.900 -0.117 0.000 0.980 94 G CA 0.834 45.927 45.100 -0.010 0.000 0.632 94 G HN 0.986 nan 8.290 nan 0.000 0.533 95 A N 0.247 123.058 122.820 -0.014 0.000 1.940 95 A HA 0.220 4.531 4.320 -0.014 0.000 0.219 95 A C 2.414 179.874 177.584 -0.207 0.000 1.176 95 A CA 1.911 53.834 52.037 -0.189 0.000 0.631 95 A CB -0.371 18.752 19.000 0.205 0.000 0.814 95 A HN 0.864 nan 8.150 nan 0.000 0.446 96 L N -0.633 120.552 121.223 -0.064 0.000 2.217 96 L HA -0.107 4.224 4.340 -0.014 0.000 0.211 96 L C 2.347 179.170 176.870 -0.079 0.000 1.107 96 L CA 0.611 55.424 54.840 -0.045 0.000 0.783 96 L CB -0.411 41.643 42.059 -0.008 0.000 0.919 96 L HN 0.251 nan 8.230 nan 0.000 0.442 97 V N -0.046 119.804 119.914 -0.107 0.000 2.407 97 V HA -0.152 3.959 4.120 -0.014 0.000 0.245 97 V C 2.737 178.745 176.094 -0.144 0.000 1.041 97 V CA 1.543 63.782 62.300 -0.103 0.000 1.040 97 V CB -0.580 31.190 31.823 -0.088 0.000 0.671 97 V HN 0.431 nan 8.190 nan 0.000 0.455 98 A N -0.646 122.019 122.820 -0.259 0.000 1.933 98 A HA -0.292 4.019 4.320 -0.014 0.000 0.218 98 A C 2.166 179.636 177.584 -0.190 0.000 1.175 98 A CA 1.965 53.811 52.037 -0.318 0.000 0.628 98 A CB -0.449 18.116 19.000 -0.724 0.000 0.814 98 A HN 0.619 nan 8.150 nan 0.000 0.444 99 Q N -0.893 118.809 119.800 -0.163 0.000 2.119 99 Q HA -0.136 4.196 4.340 -0.014 0.000 0.201 99 Q C 2.160 178.158 176.000 -0.004 0.000 0.972 99 Q CA 1.612 57.415 55.803 0.000 0.000 0.847 99 Q CB -0.124 28.643 28.738 0.049 0.000 0.903 99 Q HN 0.716 nan 8.270 nan 0.000 0.433 100 K N 0.748 121.128 120.400 -0.033 0.000 2.155 100 K HA -0.100 4.212 4.320 -0.014 0.000 0.203 100 K C 1.842 178.424 176.600 -0.030 0.000 1.052 100 K CA 0.778 57.049 56.287 -0.028 0.000 0.948 100 K CB 0.070 32.549 32.500 -0.035 0.000 0.728 100 K HN 0.133 nan 8.250 nan 0.000 0.448 101 I N 1.026 121.572 120.570 -0.039 0.000 2.163 101 I HA -0.293 3.869 4.170 -0.014 0.000 0.240 101 I C 2.107 178.220 176.117 -0.006 0.000 1.081 101 I CA 1.081 62.361 61.300 -0.034 0.000 1.353 101 I CB -0.214 37.757 38.000 -0.048 0.000 1.054 101 I HN 0.147 nan 8.210 nan 0.000 0.407 102 L N 0.357 121.588 121.223 0.013 0.000 2.079 102 L HA -0.255 4.076 4.340 -0.014 0.000 0.210 102 L C 2.096 178.982 176.870 0.026 0.000 1.081 102 L CA 1.209 56.074 54.840 0.042 0.000 0.752 102 L CB -0.719 41.389 42.059 0.082 0.000 0.896 102 L HN 0.291 nan 8.230 nan 0.000 0.433 103 D N -0.057 120.350 120.400 0.011 0.000 2.117 103 D HA -0.120 4.511 4.640 -0.014 0.000 0.198 103 D C 2.137 178.421 176.300 -0.027 0.000 0.982 103 D CA 1.497 55.495 54.000 -0.004 0.000 0.828 103 D CB -0.290 40.506 40.800 -0.006 0.000 0.967 103 D HN 0.338 nan 8.370 nan 0.000 0.464 104 G N 0.499 109.279 108.800 -0.033 0.000 2.403 104 G HA2 -0.124 3.828 3.960 -0.014 0.000 0.216 104 G HA3 -0.124 3.828 3.960 -0.014 0.000 0.216 104 G C 1.611 176.466 174.900 -0.075 0.000 1.154 104 G CA 0.053 45.117 45.100 -0.060 0.000 0.784 104 G HN 0.252 nan 8.290 nan 0.000 0.538 105 L N 0.718 121.936 121.223 -0.007 0.000 2.552 105 L HA 0.176 4.507 4.340 -0.014 0.000 0.227 105 L C 2.953 179.857 176.870 0.057 0.000 1.146 105 L CA 0.434 55.317 54.840 0.072 0.000 0.858 105 L CB -0.065 42.077 42.059 0.138 0.000 0.969 105 L HN 0.295 nan 8.230 nan 0.000 0.451 106 A N -0.738 122.084 122.820 0.002 0.000 2.169 106 A HA -0.006 4.306 4.320 -0.014 0.000 0.212 106 A C 1.080 178.632 177.584 -0.054 0.000 1.153 106 A CA 0.126 52.166 52.037 0.005 0.000 0.756 106 A CB -0.138 18.866 19.000 0.006 0.000 0.813 106 A HN 0.373 nan 8.150 nan 0.000 0.471 107 Q N 0.558 120.272 119.800 -0.143 0.000 2.373 107 Q HA 0.286 4.617 4.340 -0.014 0.000 0.255 107 Q C -2.400 173.404 176.000 -0.326 0.000 0.980 107 Q CA -1.910 53.764 55.803 -0.216 0.000 0.882 107 Q CB 0.192 28.773 28.738 -0.260 0.000 1.249 107 Q HN 0.192 nan 8.270 nan 0.000 0.438 108 P HA -0.005 nan 4.420 nan 0.000 0.270 108 P C -1.197 175.868 177.300 -0.392 0.000 1.223 108 P CA 0.201 63.185 63.100 -0.193 0.000 0.785 108 P CB 0.444 32.085 31.700 -0.099 0.000 0.923 109 F N 0.554 120.416 119.950 -0.147 0.000 2.347 109 F HA 0.267 4.784 4.527 -0.017 0.000 0.366 109 F C -0.124 175.355 175.800 -0.534 0.000 1.107 109 F CA -0.637 57.157 58.000 -0.342 0.000 1.058 109 F CB 0.930 39.780 39.000 -0.250 0.000 1.236 109 F HN -0.093 nan 8.300 nan 0.000 0.456 110 V N 4.865 124.536 119.914 -0.404 0.000 2.364 110 V HA 0.268 4.379 4.120 -0.014 0.000 0.272 110 V C -0.582 175.254 176.094 -0.430 0.000 1.036 110 V CA -0.588 61.524 62.300 -0.313 0.000 0.880 110 V CB 0.397 32.130 31.823 -0.150 0.000 0.991 110 V HN 0.385 nan 8.190 nan 0.000 0.460 111 F N 4.070 124.070 119.950 0.084 0.000 2.366 111 F HA 0.711 5.228 4.527 -0.016 0.000 0.366 111 F C 1.061 176.888 175.800 0.046 0.000 1.096 111 F CA 0.137 58.177 58.000 0.066 0.000 1.060 111 F CB 1.087 40.126 39.000 0.065 0.000 1.282 111 F HN 0.798 nan 8.300 nan 0.000 0.450 112 G N 2.424 111.329 108.800 0.175 0.000 2.561 112 G HA2 -0.216 3.736 3.960 -0.014 0.000 0.289 112 G HA3 -0.216 3.736 3.960 -0.014 0.000 0.289 112 G C 0.852 175.797 174.900 0.075 0.000 1.169 112 G CA 0.211 45.376 45.100 0.110 0.000 0.980 112 G HN 1.108 nan 8.290 nan 0.000 0.550 113 A N -0.450 122.410 122.820 0.068 0.000 2.379 113 A HA 0.588 4.899 4.320 -0.014 0.000 0.236 113 A C 1.024 178.642 177.584 0.057 0.000 1.272 113 A CA 1.613 53.679 52.037 0.048 0.000 0.886 113 A CB 0.207 19.229 19.000 0.037 0.000 0.962 113 A HN 0.820 nan 8.150 nan 0.000 0.504 114 Q N 1.452 121.307 119.800 0.091 0.000 2.360 114 Q HA 0.277 4.609 4.340 -0.014 0.000 0.254 114 Q C -0.637 175.429 176.000 0.109 0.000 0.975 114 Q CA -0.112 55.755 55.803 0.107 0.000 0.912 114 Q CB 0.530 29.355 28.738 0.145 0.000 1.212 114 Q HN 0.427 nan 8.270 nan 0.000 0.452 115 Q N 4.019 123.863 119.800 0.074 0.000 2.286 115 Q HA 0.319 4.650 4.340 -0.014 0.000 0.257 115 Q C -0.405 175.658 176.000 0.105 0.000 0.941 115 Q CA -0.130 55.708 55.803 0.057 0.000 0.912 115 Q CB 1.228 29.986 28.738 0.034 0.000 1.192 115 Q HN 0.579 nan 8.270 nan 0.000 0.410 116 I N 2.452 123.106 120.570 0.141 0.000 2.436 116 I HA 0.305 4.467 4.170 -0.014 0.000 0.289 116 I C -0.381 175.882 176.117 0.244 0.000 1.010 116 I CA -0.840 60.587 61.300 0.212 0.000 1.098 116 I CB 1.769 39.968 38.000 0.332 0.000 1.266 116 I HN 0.233 nan 8.210 nan 0.000 0.434 117 V N 8.038 128.068 119.914 0.193 0.000 2.407 117 V HA 0.550 4.661 4.120 -0.014 0.000 0.291 117 V C -0.110 176.100 176.094 0.194 0.000 1.018 117 V CA -0.526 61.889 62.300 0.191 0.000 0.842 117 V CB 1.563 33.452 31.823 0.109 0.000 0.996 117 V HN 0.573 nan 8.190 nan 0.000 0.426 118 I N 4.703 125.426 120.570 0.254 0.000 2.577 118 I HA 0.794 4.955 4.170 -0.014 0.000 0.300 118 I C 0.249 176.462 176.117 0.159 0.000 0.990 118 I CA -0.226 61.192 61.300 0.196 0.000 1.283 118 I CB 1.965 40.085 38.000 0.201 0.000 1.411 118 I HN 0.646 nan 8.210 nan 0.000 0.515 119 S N 3.932 119.709 115.700 0.129 0.000 2.475 119 S HA 0.788 5.249 4.470 -0.014 0.000 0.298 119 S C -0.533 174.132 174.600 0.108 0.000 1.119 119 S CA -0.647 57.616 58.200 0.105 0.000 1.085 119 S CB 1.702 64.953 63.200 0.086 0.000 1.028 119 S HN 0.558 nan 8.310 nan 0.000 0.489 120 V N 2.050 122.022 119.914 0.097 0.000 2.735 120 V HA 0.706 4.817 4.120 -0.014 0.000 0.310 120 V C -0.312 175.830 176.094 0.079 0.000 1.061 120 V CA -0.605 61.751 62.300 0.093 0.000 0.913 120 V CB 2.238 34.120 31.823 0.098 0.000 1.005 120 V HN 1.004 nan 8.190 nan 0.000 0.428 121 S N 4.128 119.868 115.700 0.067 0.000 2.557 121 S HA 0.745 5.206 4.470 -0.014 0.000 0.291 121 S C -0.807 173.824 174.600 0.052 0.000 1.116 121 S CA -0.401 57.832 58.200 0.055 0.000 0.992 121 S CB 1.311 64.529 63.200 0.030 0.000 1.028 121 S HN 0.530 nan 8.310 nan 0.000 0.484 122 I N 2.156 122.773 120.570 0.079 0.000 2.465 122 I HA 0.565 4.726 4.170 -0.014 0.000 0.291 122 I C 0.493 176.652 176.117 0.071 0.000 1.014 122 I CA -0.706 60.638 61.300 0.073 0.000 1.093 122 I CB 2.074 40.114 38.000 0.067 0.000 1.267 122 I HN 0.700 nan 8.210 nan 0.000 0.431 123 G N 6.496 115.327 108.800 0.052 0.000 2.388 123 G HA2 0.807 4.758 3.960 -0.014 0.000 0.330 123 G HA3 0.807 4.758 3.960 -0.014 0.000 0.330 123 G C -0.912 174.009 174.900 0.035 0.000 1.142 123 G CA -0.439 44.695 45.100 0.056 0.000 0.908 123 G HN 0.471 nan 8.290 nan 0.000 0.473 124 I N 0.811 121.380 120.570 -0.002 0.000 2.545 124 I HA 0.613 4.775 4.170 -0.014 0.000 0.292 124 I C -0.010 176.177 176.117 0.116 0.000 1.040 124 I CA -0.930 60.324 61.300 -0.077 0.000 1.068 124 I CB 2.449 40.130 38.000 -0.531 0.000 1.251 124 I HN 0.583 nan 8.210 nan 0.000 0.424 125 A N 5.888 128.797 122.820 0.149 0.000 2.359 125 A HA 0.786 5.098 4.320 -0.014 0.000 0.303 125 A C -1.094 176.606 177.584 0.192 0.000 1.066 125 A CA -0.507 51.651 52.037 0.201 0.000 0.730 125 A CB 1.444 20.501 19.000 0.095 0.000 1.211 125 A HN 0.392 nan 8.150 nan 0.000 0.439 126 V N 1.809 121.867 119.914 0.239 0.000 2.435 126 V HA 0.541 4.653 4.120 -0.014 0.000 0.290 126 V C 0.756 176.926 176.094 0.128 0.000 1.030 126 V CA -0.513 61.899 62.300 0.186 0.000 0.881 126 V CB 1.591 33.540 31.823 0.209 0.000 0.983 126 V HN 0.916 nan 8.190 nan 0.000 0.445 127 S N 5.754 121.510 115.700 0.094 0.000 2.562 127 S HA 0.428 4.889 4.470 -0.014 0.000 0.275 127 S C -1.168 173.471 174.600 0.066 0.000 1.281 127 S CA -1.114 57.129 58.200 0.071 0.000 1.045 127 S CB 1.345 64.579 63.200 0.057 0.000 0.962 127 S HN 0.730 nan 8.310 nan 0.000 0.503 128 P HA 0.218 nan 4.420 nan 0.000 0.245 128 P C 1.158 178.499 177.300 0.068 0.000 1.199 128 P CA 0.274 63.407 63.100 0.055 0.000 0.807 128 P CB 0.015 31.741 31.700 0.043 0.000 1.002 129 A N 1.457 124.325 122.820 0.079 0.000 1.940 129 A HA -0.197 4.115 4.320 -0.014 0.000 0.221 129 A C 1.578 179.252 177.584 0.149 0.000 1.190 129 A CA 2.169 54.266 52.037 0.100 0.000 0.647 129 A CB -1.253 17.803 19.000 0.093 0.000 0.821 129 A HN 0.109 nan 8.150 nan 0.000 0.457 130 D N -0.949 119.546 120.400 0.159 0.000 2.358 130 D HA 0.420 5.051 4.640 -0.014 0.000 0.224 130 D C 0.567 176.877 176.300 0.017 0.000 1.123 130 D CA 1.241 55.346 54.000 0.176 0.000 0.833 130 D CB 0.074 41.013 40.800 0.232 0.000 0.946 130 D HN 0.648 nan 8.370 nan 0.000 0.505 131 G N 0.400 109.222 108.800 0.037 0.000 2.435 131 G HA2 -0.094 3.858 3.960 -0.014 0.000 0.603 131 G HA3 -0.094 3.858 3.960 -0.014 0.000 0.603 131 G C 0.154 175.067 174.900 0.021 0.000 1.496 131 G CA -0.641 44.461 45.100 0.003 0.000 0.896 131 G HN -0.159 nan 8.290 nan 0.000 0.657 132 E N -0.335 119.875 120.200 0.017 0.000 2.110 132 E HA 0.075 4.416 4.350 -0.014 0.000 0.193 132 E C 2.090 178.698 176.600 0.013 0.000 0.950 132 E CA 1.566 57.977 56.400 0.019 0.000 0.840 132 E CB -0.115 29.596 29.700 0.018 0.000 0.809 132 E HN 0.887 nan 8.360 nan 0.000 0.465 136 Q N 0.798 120.594 119.800 -0.006 0.000 2.079 136 Q HA -0.071 4.261 4.340 -0.014 0.000 0.200 136 Q C 2.189 178.142 176.000 -0.078 0.000 0.974 136 Q CA 1.489 57.264 55.803 -0.046 0.000 0.840 136 Q CB 0.099 28.814 28.738 -0.038 0.000 0.898 136 Q HN 0.232 nan 8.270 nan 0.000 0.430 137 L N 0.658 121.863 121.223 -0.029 0.000 2.017 137 L HA -0.180 4.152 4.340 -0.014 0.000 0.208 137 L C 2.026 178.906 176.870 0.017 0.000 1.073 137 L CA 1.587 56.417 54.840 -0.016 0.000 0.745 137 L CB -0.442 41.635 42.059 0.030 0.000 0.894 137 L HN 0.192 nan 8.230 nan 0.000 0.432 138 L N -1.129 120.140 121.223 0.077 0.000 2.017 138 L HA -0.234 4.097 4.340 -0.014 0.000 0.208 138 L C 2.741 179.705 176.870 0.156 0.000 1.073 138 L CA 1.412 56.363 54.840 0.186 0.000 0.745 138 L CB -0.442 41.734 42.059 0.196 0.000 0.894 138 L HN 0.199 nan 8.230 nan 0.000 0.432 139 R N -0.165 120.355 120.500 0.032 0.000 2.096 139 R HA -0.152 4.179 4.340 -0.014 0.000 0.235 139 R C 1.997 178.207 176.300 -0.151 0.000 1.127 139 R CA 1.792 57.862 56.100 -0.049 0.000 0.968 139 R CB -0.465 29.801 30.300 -0.056 0.000 0.861 139 R HN 0.537 nan 8.270 nan 0.000 0.440 140 N N 0.093 118.627 118.700 -0.277 0.000 2.216 140 N HA -0.085 4.647 4.740 -0.014 0.000 0.183 140 N C 1.746 177.118 175.510 -0.231 0.000 1.017 140 N CA 0.713 53.384 53.050 -0.631 0.000 0.861 140 N CB -0.020 37.769 38.487 -1.163 0.000 0.986 140 N HN 0.191 nan 8.380 nan 0.000 0.428 141 A N 0.927 123.720 122.820 -0.045 0.000 1.930 141 A HA -0.174 4.138 4.320 -0.014 0.000 0.217 141 A C 1.824 179.417 177.584 0.014 0.000 1.175 141 A CA 1.475 53.572 52.037 0.099 0.000 0.627 141 A CB -0.363 18.766 19.000 0.216 0.000 0.815 141 A HN 0.179 nan 8.150 nan 0.000 0.443 142 D N -0.823 119.487 120.400 -0.151 0.000 2.117 142 D HA -0.098 4.533 4.640 -0.014 0.000 0.197 142 D C 1.978 178.118 176.300 -0.268 0.000 0.987 142 D CA 1.885 55.535 54.000 -0.583 0.000 0.829 142 D CB -0.169 40.223 40.800 -0.680 0.000 0.961 142 D HN 0.345 nan 8.370 nan 0.000 0.460 143 T N 0.408 114.896 114.554 -0.109 0.000 2.746 143 T HA 0.022 4.363 4.350 -0.014 0.000 0.267 143 T C 1.079 175.686 174.700 -0.154 0.000 1.039 143 T CA 1.011 63.056 62.100 -0.091 0.000 1.142 143 T CB -0.446 68.431 68.868 0.015 0.000 0.866 143 T HN 0.285 nan 8.240 nan 0.000 0.444 147 H N -0.188 118.975 119.070 0.156 0.000 2.321 147 H HA -0.044 4.504 4.556 -0.014 0.000 0.300 147 H C 2.160 177.530 175.328 0.070 0.000 1.087 147 H CA 1.092 57.201 56.048 0.101 0.000 1.319 147 H CB 0.224 30.038 29.762 0.087 0.000 1.379 147 H HN 0.377 nan 8.280 nan 0.000 0.501 148 A N 1.380 124.316 122.820 0.193 0.000 1.865 148 A HA -0.237 4.075 4.320 -0.014 0.000 0.217 148 A C 2.154 179.791 177.584 0.088 0.000 1.191 148 A CA 1.821 53.922 52.037 0.107 0.000 0.623 148 A CB -0.534 18.514 19.000 0.080 0.000 0.826 148 A HN 0.332 nan 8.150 nan 0.000 0.444 149 K N 0.275 120.729 120.400 0.090 0.000 2.160 149 K HA -0.180 4.131 4.320 -0.014 0.000 0.206 149 K C 2.157 178.817 176.600 0.100 0.000 1.047 149 K CA 1.843 58.184 56.287 0.089 0.000 0.930 149 K CB -0.187 32.374 32.500 0.102 0.000 0.720 149 K HN 0.643 nan 8.250 nan 0.000 0.450 150 S N 0.359 116.132 115.700 0.122 0.000 2.453 150 S HA -0.133 4.328 4.470 -0.014 0.000 0.231 150 S C 1.793 176.431 174.600 0.063 0.000 1.005 150 S CA 0.825 59.084 58.200 0.098 0.000 0.949 150 S CB -0.159 63.112 63.200 0.118 0.000 0.774 150 S HN 0.522 nan 8.310 nan 0.000 0.510 151 R N 0.727 121.261 120.500 0.056 0.000 2.362 151 R HA 0.521 4.852 4.340 -0.014 0.000 0.227 151 R C 0.832 177.147 176.300 0.025 0.000 0.905 151 R CA 0.453 56.571 56.100 0.031 0.000 1.067 151 R CB 0.149 30.460 30.300 0.019 0.000 1.078 151 R HN 0.450 nan 8.270 nan 0.000 0.516 152 G N 0.488 109.309 108.800 0.034 0.000 2.345 152 G HA2 0.103 4.055 3.960 -0.014 0.000 0.285 152 G HA3 0.103 4.055 3.960 -0.014 0.000 0.285 152 G C -1.996 172.927 174.900 0.038 0.000 1.297 152 G CA -0.602 44.515 45.100 0.029 0.000 0.875 152 G HN 0.235 nan 8.290 nan 0.000 0.506 153 K N -1.161 119.260 120.400 0.036 0.000 2.444 153 K HA 0.689 5.001 4.320 -0.014 0.000 0.252 153 K C -0.093 176.533 176.600 0.045 0.000 0.993 153 K CA -0.579 55.736 56.287 0.046 0.000 0.847 153 K CB 1.472 34.002 32.500 0.051 0.000 1.340 153 K HN 0.542 nan 8.250 nan 0.000 0.446 154 N N 1.167 119.902 118.700 0.058 0.000 2.725 154 N HA -0.183 4.549 4.740 -0.014 0.000 0.251 154 N C -1.415 174.132 175.510 0.061 0.000 1.031 154 N CA 1.441 54.530 53.050 0.064 0.000 0.720 154 N CB -1.628 36.893 38.487 0.057 0.000 0.930 154 N HN 0.950 nan 8.380 nan 0.000 0.543 155 N N -0.408 118.330 118.700 0.063 0.000 2.697 155 N HA 0.688 5.419 4.740 -0.014 0.000 0.272 155 N C -0.598 174.978 175.510 0.110 0.000 1.381 155 N CA -0.714 52.357 53.050 0.034 0.000 0.797 155 N CB 1.069 39.544 38.487 -0.020 0.000 1.523 155 N HN 0.174 nan 8.380 nan 0.000 0.518 156 Y N -2.596 117.706 120.300 0.003 0.000 2.597 156 Y HA 0.674 5.218 4.550 -0.010 0.000 0.340 156 Y C -1.473 174.417 175.900 -0.017 0.000 1.097 156 Y CA -0.974 57.108 58.100 -0.030 0.000 1.037 156 Y CB 1.222 39.636 38.460 -0.076 0.000 1.305 156 Y HN 0.866 nan 8.280 nan 0.000 0.463 157 Q N 1.501 121.419 119.800 0.196 0.000 2.479 157 Q HA 0.520 4.852 4.340 -0.014 0.000 0.276 157 Q C -2.272 173.825 176.000 0.162 0.000 0.989 157 Q CA -0.764 55.139 55.803 0.167 0.000 0.864 157 Q CB 2.035 30.844 28.738 0.118 0.000 1.444 157 Q HN 0.637 nan 8.270 nan 0.000 0.388 158 F N 1.373 121.455 119.950 0.219 0.000 2.382 158 F HA 0.409 4.927 4.527 -0.014 0.000 0.331 158 F C 0.376 176.301 175.800 0.209 0.000 1.121 158 F CA -0.590 57.536 58.000 0.210 0.000 1.183 158 F CB 0.678 39.781 39.000 0.171 0.000 1.207 158 F HN 0.590 nan 8.300 nan 0.000 0.555 159 F N 1.399 121.529 119.950 0.300 0.000 2.518 159 F HA 0.243 4.762 4.527 -0.013 0.000 0.359 159 F C 0.149 176.069 175.800 0.200 0.000 1.118 159 F CA 0.164 58.291 58.000 0.212 0.000 1.287 159 F CB 0.389 39.485 39.000 0.160 0.000 1.132 159 F HN 0.247 nan 8.300 nan 0.000 0.587 160 S N 7.299 122.559 115.700 -0.733 0.000 2.566 160 S HA 0.380 4.841 4.470 -0.014 0.000 0.324 160 S C -2.105 172.011 174.600 -0.807 0.000 1.081 160 S CA -0.978 56.909 58.200 -0.521 0.000 1.105 160 S CB 1.123 64.174 63.200 -0.247 0.000 0.981 160 S HN 0.516 nan 8.310 nan 0.000 0.464 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 63.013 63.100 -0.146 0.000 0.800 161 P CB 0.000 31.729 31.700 0.048 0.000 0.726