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 2iu7_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMFRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 I N 4.606 125.181 120.570 0.008 0.000 2.872 2 I HA 0.143 4.315 4.170 0.004 0.000 0.291 2 I C -0.588 175.534 176.117 0.009 0.000 1.216 2 I CA 0.722 62.029 61.300 0.011 0.000 1.424 2 I CB 0.310 38.317 38.000 0.011 0.000 1.351 2 I HN 0.623 nan 8.210 nan 0.000 0.592 3 Q N 5.975 125.781 119.800 0.010 0.000 2.347 3 Q HA 0.462 4.805 4.340 0.004 0.000 0.271 3 Q C -1.084 174.920 176.000 0.007 0.000 1.064 3 Q CA -0.714 55.094 55.803 0.008 0.000 0.800 3 Q CB 2.150 30.893 28.738 0.008 0.000 1.304 3 Q HN 0.751 nan 8.270 nan 0.000 0.438 4 S N 1.028 116.731 115.700 0.005 0.000 2.599 4 S HA 0.678 5.151 4.470 0.004 0.000 0.287 4 S C -0.464 174.136 174.600 0.000 0.000 1.105 4 S CA -0.858 57.344 58.200 0.003 0.000 0.899 4 S CB 2.400 65.601 63.200 0.003 0.000 1.100 4 S HN 0.362 nan 8.310 nan 0.000 0.482 5 Q N 0.621 120.420 119.800 -0.002 0.000 2.215 5 Q HA 0.525 4.868 4.340 0.004 0.000 0.256 5 Q C 0.492 176.490 176.000 -0.005 0.000 0.972 5 Q CA -0.556 55.245 55.803 -0.004 0.000 0.889 5 Q CB 1.783 30.518 28.738 -0.006 0.000 1.281 5 Q HN 0.927 nan 8.270 nan 0.000 0.456 6 I N -2.525 118.042 120.570 -0.005 0.000 4.439 6 I HA 0.370 4.542 4.170 0.004 0.000 0.331 6 I C 0.010 176.123 176.117 -0.006 0.000 1.345 6 I CA -0.240 61.057 61.300 -0.005 0.000 1.193 6 I CB 0.731 38.729 38.000 -0.004 0.000 1.221 6 I HN 0.237 nan 8.210 nan 0.000 0.429 7 N N 2.188 120.884 118.700 -0.006 0.000 2.540 7 N HA 0.272 5.014 4.740 0.004 0.000 0.275 7 N C 0.891 176.396 175.510 -0.008 0.000 1.053 7 N CA -0.784 52.263 53.050 -0.006 0.000 0.876 7 N CB 1.458 39.942 38.487 -0.005 0.000 1.284 7 N HN 0.296 nan 8.380 nan 0.000 0.518 8 R N 2.760 123.254 120.500 -0.010 0.000 2.159 8 R HA -0.087 4.255 4.340 0.004 0.000 0.237 8 R C 0.286 176.580 176.300 -0.010 0.000 1.131 8 R CA 1.056 57.149 56.100 -0.012 0.000 0.982 8 R CB -0.315 29.976 30.300 -0.015 0.000 0.868 8 R HN 0.362 nan 8.270 nan 0.000 0.453 9 N N 1.225 119.921 118.700 -0.007 0.000 2.289 9 N HA -0.099 4.644 4.740 0.004 0.000 0.184 9 N C 1.724 177.231 175.510 -0.004 0.000 1.016 9 N CA 1.123 54.170 53.050 -0.005 0.000 0.872 9 N CB -0.113 38.371 38.487 -0.004 0.000 0.973 9 N HN 0.247 nan 8.380 nan 0.000 0.433 10 I N 1.310 121.877 120.570 -0.004 0.000 2.127 10 I HA -0.209 3.963 4.170 0.004 0.000 0.241 10 I C 2.180 178.295 176.117 -0.003 0.000 1.075 10 I CA 1.212 62.510 61.300 -0.003 0.000 1.334 10 I CB -0.776 37.223 38.000 -0.003 0.000 1.040 10 I HN 0.114 nan 8.210 nan 0.000 0.405 11 R N 0.521 121.017 120.500 -0.006 0.000 2.115 11 R HA -0.015 4.327 4.340 0.004 0.000 0.230 11 R C 2.294 178.590 176.300 -0.007 0.000 1.111 11 R CA 0.788 56.883 56.100 -0.008 0.000 0.976 11 R CB -0.603 29.688 30.300 -0.015 0.000 0.870 11 R HN 0.415 nan 8.270 nan 0.000 0.445 12 L N 0.581 121.799 121.223 -0.007 0.000 2.109 12 L HA -0.156 4.187 4.340 0.004 0.000 0.207 12 L C 1.774 178.645 176.870 0.002 0.000 1.086 12 L CA 1.095 55.933 54.840 -0.004 0.000 0.760 12 L CB -0.442 41.614 42.059 -0.006 0.000 0.910 12 L HN 0.046 nan 8.230 nan 0.000 0.437 13 D N 0.209 120.609 120.400 0.001 0.000 2.123 13 D HA -0.198 4.444 4.640 0.004 0.000 0.196 13 D C 2.059 178.363 176.300 0.006 0.000 0.992 13 D CA 1.088 55.090 54.000 0.004 0.000 0.833 13 D CB -0.169 40.632 40.800 0.002 0.000 0.954 13 D HN 0.116 nan 8.370 nan 0.000 0.455 14 L N 1.115 122.341 121.223 0.005 0.000 2.012 14 L HA -0.127 4.216 4.340 0.004 0.000 0.210 14 L C 2.152 179.030 176.870 0.013 0.000 1.073 14 L CA 1.932 56.776 54.840 0.007 0.000 0.748 14 L CB -0.965 41.097 42.059 0.005 0.000 0.891 14 L HN -0.010 nan 8.230 nan 0.000 0.431 15 A N -0.631 122.197 122.820 0.014 0.000 1.892 15 A HA -0.276 4.047 4.320 0.004 0.000 0.218 15 A C 2.014 179.617 177.584 0.033 0.000 1.188 15 A CA 2.135 54.188 52.037 0.027 0.000 0.631 15 A CB -0.977 18.035 19.000 0.020 0.000 0.822 15 A HN 0.587 nan 8.150 nan 0.000 0.447 16 D N -0.077 120.337 120.400 0.023 0.000 2.117 16 D HA -0.055 4.587 4.640 0.004 0.000 0.197 16 D C 2.227 178.538 176.300 0.018 0.000 0.987 16 D CA 1.526 55.540 54.000 0.023 0.000 0.829 16 D CB -0.479 40.330 40.800 0.016 0.000 0.961 16 D HN 0.459 nan 8.370 nan 0.000 0.460 17 A N 0.754 123.582 122.820 0.014 0.000 1.898 17 A HA -0.111 4.211 4.320 0.004 0.000 0.216 17 A C 2.384 179.973 177.584 0.008 0.000 1.181 17 A CA 0.743 52.785 52.037 0.009 0.000 0.620 17 A CB -0.653 18.352 19.000 0.007 0.000 0.819 17 A HN 0.166 nan 8.150 nan 0.000 0.442 18 I N -0.259 120.320 120.570 0.016 0.000 2.179 18 I HA -0.263 3.909 4.170 0.004 0.000 0.242 18 I C 2.328 178.450 176.117 0.008 0.000 1.088 18 I CA 1.172 62.483 61.300 0.017 0.000 1.357 18 I CB -0.288 37.734 38.000 0.037 0.000 1.051 18 I HN 0.296 nan 8.210 nan 0.000 0.409 19 L N -0.261 120.977 121.223 0.025 0.000 2.131 19 L HA -0.216 4.126 4.340 0.004 0.000 0.210 19 L C 2.530 179.394 176.870 -0.010 0.000 1.092 19 L CA 0.818 55.667 54.840 0.015 0.000 0.759 19 L CB -0.473 41.618 42.059 0.055 0.000 0.903 19 L HN 0.295 nan 8.230 nan 0.000 0.435 20 L N -0.690 120.532 121.223 -0.003 0.000 2.027 20 L HA -0.182 4.160 4.340 0.004 0.000 0.206 20 L C 2.774 179.632 176.870 -0.020 0.000 1.074 20 L CA 1.892 56.726 54.840 -0.009 0.000 0.745 20 L CB -0.541 41.516 42.059 -0.003 0.000 0.898 20 L HN 0.160 nan 8.230 nan 0.000 0.433 21 S N -0.595 115.094 115.700 -0.020 0.000 2.353 21 S HA -0.312 4.160 4.470 0.004 0.000 0.222 21 S C 2.242 176.815 174.600 -0.045 0.000 1.035 21 S CA 1.914 60.098 58.200 -0.026 0.000 1.025 21 S CB -0.424 62.764 63.200 -0.019 0.000 0.902 21 S HN 0.519 nan 8.310 nan 0.000 0.440 22 K N 0.509 120.870 120.400 -0.065 0.000 2.074 22 K HA -0.140 4.182 4.320 0.004 0.000 0.209 22 K C 2.146 178.681 176.600 -0.107 0.000 1.048 22 K CA 1.479 57.697 56.287 -0.115 0.000 0.926 22 K CB -0.584 31.799 32.500 -0.194 0.000 0.713 22 K HN 0.433 nan 8.250 nan 0.000 0.444 23 A N 1.234 124.006 122.820 -0.081 0.000 1.898 23 A HA -0.150 4.172 4.320 0.004 0.000 0.216 23 A C 1.894 179.451 177.584 -0.044 0.000 1.181 23 A CA 1.647 53.647 52.037 -0.061 0.000 0.620 23 A CB -0.348 18.629 19.000 -0.039 0.000 0.819 23 A HN 0.335 nan 8.150 nan 0.000 0.442 24 K N -0.042 120.337 120.400 -0.036 0.000 2.103 24 K HA -0.139 4.183 4.320 0.004 0.000 0.207 24 K C 1.604 178.186 176.600 -0.030 0.000 1.048 24 K CA 1.709 57.980 56.287 -0.027 0.000 0.930 24 K CB -0.160 32.328 32.500 -0.021 0.000 0.716 24 K HN 0.398 nan 8.250 nan 0.000 0.444 25 K N 0.707 121.084 120.400 -0.039 0.000 2.487 25 K HA -0.049 4.274 4.320 0.004 0.000 0.192 25 K C -0.220 176.353 176.600 -0.045 0.000 1.027 25 K CA 0.249 56.513 56.287 -0.039 0.000 1.054 25 K CB 0.147 32.623 32.500 -0.040 0.000 0.824 25 K HN 0.055 nan 8.250 nan 0.000 0.510 26 D N 1.025 121.394 120.400 -0.052 0.000 2.686 26 D HA -0.171 4.471 4.640 0.004 0.000 0.235 26 D C -1.137 175.121 176.300 -0.070 0.000 1.160 26 D CA 0.411 54.378 54.000 -0.056 0.000 0.645 26 D CB -0.602 40.176 40.800 -0.037 0.000 1.039 26 D HN -0.063 nan 8.370 nan 0.000 0.423 27 L N 0.408 121.569 121.223 -0.103 0.000 2.399 27 L HA 0.563 4.905 4.340 0.004 0.000 0.265 27 L C 1.011 177.771 176.870 -0.184 0.000 1.089 27 L CA -0.577 54.190 54.840 -0.121 0.000 0.802 27 L CB 1.435 43.417 42.059 -0.128 0.000 1.180 27 L HN 0.272 nan 8.230 nan 0.000 0.454 28 S N 0.219 115.831 115.700 -0.147 0.000 2.651 28 S HA 0.459 4.931 4.470 0.004 0.000 0.291 28 S C 1.036 175.532 174.600 -0.173 0.000 1.141 28 S CA -0.522 57.584 58.200 -0.156 0.000 1.027 28 S CB 0.602 63.785 63.200 -0.029 0.000 1.043 28 S HN 0.368 nan 8.310 nan 0.000 0.530 29 F N 0.857 120.813 119.950 0.009 0.000 2.171 29 F HA -0.005 4.525 4.527 0.004 0.000 0.300 29 F C 2.845 178.652 175.800 0.013 0.000 1.090 29 F CA 1.269 59.275 58.000 0.010 0.000 1.293 29 F CB -0.732 38.273 39.000 0.008 0.000 1.013 29 F HN 0.787 nan 8.300 nan 0.000 0.486 30 A N 0.880 123.809 122.820 0.182 0.000 1.873 30 A HA -0.287 4.036 4.320 0.004 0.000 0.218 30 A C 2.173 179.799 177.584 0.071 0.000 1.193 30 A CA 2.187 54.288 52.037 0.108 0.000 0.629 30 A CB -1.009 18.038 19.000 0.078 0.000 0.826 30 A HN 0.579 nan 8.150 nan 0.000 0.447 31 E N -0.310 119.916 120.200 0.043 0.000 2.152 31 E HA -0.100 4.252 4.350 0.004 0.000 0.192 31 E C 1.883 178.499 176.600 0.027 0.000 0.983 31 E CA 1.111 57.526 56.400 0.023 0.000 0.818 31 E CB -0.454 29.247 29.700 0.003 0.000 0.758 31 E HN 0.637 nan 8.360 nan 0.000 0.467 32 I N 1.779 122.369 120.570 0.032 0.000 2.286 32 I HA -0.229 3.944 4.170 0.004 0.000 0.248 32 I C 2.642 178.799 176.117 0.067 0.000 1.115 32 I CA 1.268 62.594 61.300 0.042 0.000 1.392 32 I CB -0.248 37.780 38.000 0.046 0.000 1.065 32 I HN 0.224 nan 8.210 nan 0.000 0.418 33 A N -0.382 122.492 122.820 0.089 0.000 1.970 33 A HA -0.135 4.188 4.320 0.004 0.000 0.216 33 A C 1.002 178.623 177.584 0.061 0.000 1.170 33 A CA 0.362 52.452 52.037 0.088 0.000 0.645 33 A CB -0.492 18.570 19.000 0.102 0.000 0.816 33 A HN 0.382 nan 8.150 nan 0.000 0.447 34 D N -0.823 119.607 120.400 0.050 0.000 2.531 34 D HA 0.333 4.975 4.640 0.004 0.000 0.239 34 D C 1.229 177.546 176.300 0.029 0.000 1.144 34 D CA 1.814 55.835 54.000 0.034 0.000 0.869 34 D CB 0.089 40.906 40.800 0.028 0.000 1.160 34 D HN 0.616 nan 8.370 nan 0.000 0.484 35 G N 2.600 111.414 108.800 0.023 0.000 2.194 35 G HA2 -0.294 3.668 3.960 0.004 0.000 0.236 35 G HA3 -0.294 3.668 3.960 0.004 0.000 0.236 35 G C 1.199 176.111 174.900 0.020 0.000 0.987 35 G CA 0.482 45.593 45.100 0.018 0.000 0.635 35 G HN 0.602 nan 8.290 nan 0.000 0.520 36 T N -0.060 114.511 114.554 0.028 0.000 3.051 36 T HA 0.402 4.754 4.350 0.004 0.000 0.255 36 T C 2.153 176.864 174.700 0.018 0.000 1.085 36 T CA 2.212 64.332 62.100 0.032 0.000 1.109 36 T CB -0.469 68.432 68.868 0.055 0.000 0.921 36 T HN 2.044 nan 8.240 nan 0.000 0.488 37 G N 1.120 109.927 108.800 0.011 0.000 2.168 37 G HA2 -0.215 3.747 3.960 0.004 0.000 0.263 37 G HA3 -0.215 3.747 3.960 0.004 0.000 0.263 37 G C -0.020 174.869 174.900 -0.018 0.000 0.977 37 G CA 0.456 45.553 45.100 -0.005 0.000 0.659 37 G HN 0.548 nan 8.290 nan 0.000 0.533 38 L N 0.002 121.228 121.223 0.005 0.000 2.342 38 L HA 0.816 5.158 4.340 0.004 0.000 0.271 38 L C 0.937 177.833 176.870 0.044 0.000 1.008 38 L CA -0.850 53.989 54.840 -0.001 0.000 0.818 38 L CB 1.867 43.951 42.059 0.041 0.000 1.296 38 L HN 0.244 nan 8.230 nan 0.000 0.427 39 A N 1.095 123.936 122.820 0.035 0.000 2.531 39 A HA 0.014 4.337 4.320 0.004 0.000 0.236 39 A C 1.200 178.842 177.584 0.097 0.000 1.062 39 A CA 0.059 52.127 52.037 0.052 0.000 0.760 39 A CB 0.186 19.208 19.000 0.036 0.000 0.995 39 A HN 0.982 nan 8.150 nan 0.000 0.501 40 E N 1.854 122.094 120.200 0.066 0.000 2.130 40 E HA -0.234 4.119 4.350 0.004 0.000 0.196 40 E C 2.036 178.658 176.600 0.037 0.000 0.998 40 E CA 1.486 57.925 56.400 0.066 0.000 0.806 40 E CB -0.140 29.593 29.700 0.055 0.000 0.738 40 E HN 0.834 nan 8.360 nan 0.000 0.459 41 A N 0.320 123.156 122.820 0.025 0.000 1.933 41 A HA -0.176 4.146 4.320 0.004 0.000 0.218 41 A C 1.931 179.522 177.584 0.013 0.000 1.175 41 A CA 1.205 53.234 52.037 -0.013 0.000 0.628 41 A CB -0.726 18.266 19.000 -0.013 0.000 0.814 41 A HN 0.484 nan 8.150 nan 0.000 0.444 42 F N 0.391 120.317 119.950 -0.040 0.000 2.128 42 F HA -0.094 4.436 4.527 0.005 0.000 0.295 42 F C 2.253 178.042 175.800 -0.018 0.000 1.100 42 F CA 1.837 59.822 58.000 -0.026 0.000 1.260 42 F CB -0.169 38.820 39.000 -0.018 0.000 1.009 42 F HN 0.020 nan 8.300 nan 0.000 0.476 43 V N -0.114 119.899 119.914 0.165 0.000 2.343 43 V HA -0.323 3.799 4.120 0.004 0.000 0.247 43 V C 2.288 178.368 176.094 -0.024 0.000 1.051 43 V CA 2.414 64.767 62.300 0.088 0.000 1.036 43 V CB -1.243 30.667 31.823 0.145 0.000 0.654 43 V HN 0.426 nan 8.190 nan 0.000 0.451 44 T N 0.450 114.969 114.554 -0.058 0.000 2.708 44 T HA -0.149 4.204 4.350 0.004 0.000 0.266 44 T C 2.094 176.667 174.700 -0.212 0.000 1.037 44 T CA 1.622 63.616 62.100 -0.177 0.000 1.146 44 T CB -0.462 68.159 68.868 -0.411 0.000 0.865 44 T HN 0.574 nan 8.240 nan 0.000 0.435 45 A N 1.477 124.157 122.820 -0.234 0.000 1.940 45 A HA 0.106 4.428 4.320 0.004 0.000 0.219 45 A C 2.635 180.070 177.584 -0.249 0.000 1.176 45 A CA 1.911 53.801 52.037 -0.245 0.000 0.631 45 A CB -1.102 17.735 19.000 -0.271 0.000 0.814 45 A HN 0.514 nan 8.150 nan 0.000 0.446 46 A N -0.127 122.503 122.820 -0.317 0.000 1.877 46 A HA -0.051 4.271 4.320 0.004 0.000 0.216 46 A C 2.153 179.673 177.584 -0.106 0.000 1.186 46 A CA 1.473 53.363 52.037 -0.244 0.000 0.620 46 A CB -0.668 18.177 19.000 -0.259 0.000 0.822 46 A HN 0.478 nan 8.150 nan 0.000 0.443 47 L N -0.637 120.555 121.223 -0.052 0.000 2.081 47 L HA -0.179 4.164 4.340 0.004 0.000 0.212 47 L C 1.982 178.855 176.870 0.005 0.000 1.080 47 L CA 1.062 55.914 54.840 0.019 0.000 0.754 47 L CB -0.525 41.606 42.059 0.119 0.000 0.893 47 L HN 0.364 nan 8.230 nan 0.000 0.433 48 L N -0.394 120.806 121.223 -0.038 0.000 2.627 48 L HA 0.137 4.479 4.340 0.004 0.000 0.233 48 L C 1.346 178.185 176.870 -0.051 0.000 1.144 48 L CA 0.499 55.315 54.840 -0.041 0.000 0.892 48 L CB -0.445 41.564 42.059 -0.082 0.000 1.039 48 L HN 0.516 nan 8.230 nan 0.000 0.442 49 G N -0.218 108.546 108.800 -0.060 0.000 2.141 49 G HA2 -0.229 3.733 3.960 0.004 0.000 0.242 49 G HA3 -0.229 3.733 3.960 0.004 0.000 0.242 49 G C 0.704 175.559 174.900 -0.075 0.000 0.982 49 G CA -0.009 45.058 45.100 -0.056 0.000 0.662 49 G HN 0.364 nan 8.290 nan 0.000 0.527 50 Q N -0.845 118.888 119.800 -0.112 0.000 2.217 50 Q HA 0.274 4.617 4.340 0.004 0.000 0.217 50 Q C 0.771 176.674 176.000 -0.162 0.000 0.844 50 Q CA 0.633 56.365 55.803 -0.118 0.000 0.957 50 Q CB 0.910 29.578 28.738 -0.117 0.000 1.127 50 Q HN 0.640 nan 8.270 nan 0.000 0.503 51 Q N -0.550 119.114 119.800 -0.226 0.000 2.565 51 Q HA 0.725 5.067 4.340 0.004 0.000 0.294 51 Q C -1.350 174.537 176.000 -0.189 0.000 1.005 51 Q CA -0.654 54.968 55.803 -0.303 0.000 0.771 51 Q CB 2.071 30.305 28.738 -0.841 0.000 1.486 51 Q HN 0.057 nan 8.270 nan 0.000 0.422 52 A N 1.224 124.007 122.820 -0.062 0.000 2.317 52 A HA 0.727 5.050 4.320 0.004 0.000 0.327 52 A C -0.598 177.060 177.584 0.123 0.000 1.178 52 A CA -0.532 51.521 52.037 0.027 0.000 0.817 52 A CB 0.482 19.521 19.000 0.065 0.000 1.189 52 A HN 0.549 nan 8.150 nan 0.000 0.489 53 L N 3.043 124.325 121.223 0.099 0.000 2.326 53 L HA 0.329 4.671 4.340 0.004 0.000 0.278 53 L C -2.027 174.917 176.870 0.122 0.000 1.092 53 L CA -1.824 53.113 54.840 0.161 0.000 0.810 53 L CB 1.033 43.157 42.059 0.107 0.000 1.153 53 L HN 0.471 nan 8.230 nan 0.000 0.439 54 P HA -0.014 nan 4.420 nan 0.000 0.269 54 P C 0.243 177.574 177.300 0.051 0.000 1.217 54 P CA -0.048 63.091 63.100 0.066 0.000 0.783 54 P CB 0.707 32.432 31.700 0.041 0.000 0.898 55 A N 1.826 124.667 122.820 0.035 0.000 1.892 55 A HA -0.252 4.070 4.320 0.004 0.000 0.218 55 A C 1.735 179.335 177.584 0.027 0.000 1.188 55 A CA 2.203 54.257 52.037 0.028 0.000 0.631 55 A CB -1.350 17.662 19.000 0.020 0.000 0.822 55 A HN 0.511 nan 8.150 nan 0.000 0.447 56 D N -0.239 120.175 120.400 0.024 0.000 2.117 56 D HA 0.002 4.644 4.640 0.004 0.000 0.198 56 D C 2.213 178.530 176.300 0.028 0.000 0.982 56 D CA 1.500 55.513 54.000 0.021 0.000 0.828 56 D CB -0.443 40.366 40.800 0.015 0.000 0.967 56 D HN 0.438 nan 8.370 nan 0.000 0.464 57 A N 0.836 123.680 122.820 0.039 0.000 1.930 57 A HA 0.030 4.352 4.320 0.004 0.000 0.217 57 A C 2.272 179.886 177.584 0.051 0.000 1.175 57 A CA 1.886 53.954 52.037 0.051 0.000 0.627 57 A CB -0.588 18.458 19.000 0.077 0.000 0.815 57 A HN 0.220 nan 8.150 nan 0.000 0.443 58 A N -0.047 122.802 122.820 0.048 0.000 1.902 58 A HA -0.148 4.175 4.320 0.004 0.000 0.217 58 A C 2.254 179.856 177.584 0.030 0.000 1.181 58 A CA 1.478 53.539 52.037 0.040 0.000 0.623 58 A CB -0.430 18.592 19.000 0.036 0.000 0.818 58 A HN 0.543 nan 8.150 nan 0.000 0.443 59 R N -1.246 119.269 120.500 0.026 0.000 2.075 59 R HA -0.053 4.289 4.340 0.004 0.000 0.232 59 R C 2.132 178.443 176.300 0.019 0.000 1.126 59 R CA 1.307 57.419 56.100 0.020 0.000 0.963 59 R CB -0.559 29.751 30.300 0.016 0.000 0.858 59 R HN 0.471 nan 8.270 nan 0.000 0.435 60 L N 0.936 122.172 121.223 0.023 0.000 1.989 60 L HA -0.196 4.146 4.340 0.004 0.000 0.211 60 L C 2.410 179.294 176.870 0.023 0.000 1.071 60 L CA 1.656 56.509 54.840 0.022 0.000 0.749 60 L CB -0.393 41.681 42.059 0.025 0.000 0.890 60 L HN 0.106 nan 8.230 nan 0.000 0.431 61 V N -2.799 117.133 119.914 0.031 0.000 2.427 61 V HA -0.034 4.088 4.120 0.004 0.000 0.248 61 V C 2.338 178.444 176.094 0.021 0.000 1.051 61 V CA 1.582 63.901 62.300 0.031 0.000 1.048 61 V CB -1.944 29.907 31.823 0.046 0.000 0.666 61 V HN 0.439 nan 8.190 nan 0.000 0.456 62 G N 0.243 109.055 108.800 0.020 0.000 2.440 62 G HA2 -0.211 3.751 3.960 0.004 0.000 0.218 62 G HA3 -0.211 3.751 3.960 0.004 0.000 0.218 62 G C 1.747 176.653 174.900 0.009 0.000 1.154 62 G CA 1.539 46.647 45.100 0.014 0.000 0.767 62 G HN 0.921 nan 8.290 nan 0.000 0.552 63 A N 1.030 123.856 122.820 0.010 0.000 1.858 63 A HA -0.030 4.292 4.320 0.004 0.000 0.216 63 A C 2.308 179.893 177.584 0.002 0.000 1.190 63 A CA 2.019 54.060 52.037 0.006 0.000 0.617 63 A CB -0.420 18.584 19.000 0.007 0.000 0.827 63 A HN 0.390 nan 8.150 nan 0.000 0.443 64 K N -0.648 119.754 120.400 0.003 0.000 2.152 64 K HA -0.043 4.279 4.320 0.004 0.000 0.206 64 K C 1.303 177.898 176.600 -0.010 0.000 1.048 64 K CA 1.318 57.603 56.287 -0.003 0.000 0.933 64 K CB -0.277 32.222 32.500 -0.002 0.000 0.721 64 K HN 0.455 nan 8.250 nan 0.000 0.447 65 L N 0.324 121.543 121.223 -0.006 0.000 2.640 65 L HA 0.068 4.410 4.340 0.004 0.000 0.230 65 L C -0.538 176.327 176.870 -0.007 0.000 1.123 65 L CA -0.141 54.693 54.840 -0.011 0.000 0.900 65 L CB 0.195 42.250 42.059 -0.006 0.000 1.146 65 L HN 0.115 nan 8.230 nan 0.000 0.484 66 D N 1.003 121.401 120.400 -0.004 0.000 2.746 66 D HA -0.159 4.483 4.640 0.004 0.000 0.236 66 D C -0.243 176.056 176.300 -0.000 0.000 1.129 66 D CA 0.845 54.843 54.000 -0.003 0.000 0.691 66 D CB -1.134 39.663 40.800 -0.005 0.000 1.077 66 D HN 0.172 nan 8.370 nan 0.000 0.432 67 L N 0.572 121.796 121.223 0.002 0.000 2.375 67 L HA 0.290 4.632 4.340 0.004 0.000 0.271 67 L C 1.297 178.170 176.870 0.004 0.000 1.107 67 L CA -0.876 53.967 54.840 0.004 0.000 0.806 67 L CB 0.670 42.733 42.059 0.007 0.000 1.146 67 L HN 0.020 nan 8.230 nan 0.000 0.447 68 D N 0.639 121.041 120.400 0.004 0.000 2.393 68 D HA -0.002 4.640 4.640 0.004 0.000 0.246 68 D C 0.666 176.969 176.300 0.005 0.000 1.275 68 D CA -0.413 53.590 54.000 0.004 0.000 0.979 68 D CB 0.670 41.472 40.800 0.003 0.000 1.101 68 D HN 0.338 nan 8.370 nan 0.000 0.505 69 E N -0.371 119.832 120.200 0.005 0.000 2.106 69 E HA -0.134 4.219 4.350 0.004 0.000 0.192 69 E C 1.362 177.966 176.600 0.006 0.000 0.984 69 E CA 0.944 57.348 56.400 0.006 0.000 0.806 69 E CB -0.252 29.451 29.700 0.005 0.000 0.750 69 E HN 0.485 nan 8.360 nan 0.000 0.458 70 D N 0.176 120.579 120.400 0.005 0.000 2.117 70 D HA -0.074 4.568 4.640 0.004 0.000 0.197 70 D C 2.022 178.325 176.300 0.006 0.000 0.987 70 D CA 0.917 54.920 54.000 0.005 0.000 0.829 70 D CB -0.177 40.626 40.800 0.004 0.000 0.961 70 D HN -0.023 nan 8.370 nan 0.000 0.460 71 S N -0.056 115.647 115.700 0.006 0.000 2.355 71 S HA -0.062 4.410 4.470 0.004 0.000 0.222 71 S C 2.158 176.763 174.600 0.009 0.000 1.031 71 S CA 0.457 58.661 58.200 0.007 0.000 0.993 71 S CB -0.115 63.089 63.200 0.007 0.000 0.859 71 S HN 0.252 nan 8.310 nan 0.000 0.453 72 I N 1.055 121.631 120.570 0.010 0.000 2.286 72 I HA -0.183 3.990 4.170 0.004 0.000 0.248 72 I C 2.266 178.392 176.117 0.014 0.000 1.115 72 I CA 0.747 62.055 61.300 0.013 0.000 1.392 72 I CB -0.276 37.731 38.000 0.013 0.000 1.065 72 I HN 0.233 nan 8.210 nan 0.000 0.418 73 L N 0.653 121.882 121.223 0.011 0.000 2.017 73 L HA -0.185 4.157 4.340 0.004 0.000 0.208 73 L C 2.309 179.186 176.870 0.010 0.000 1.073 73 L CA 1.809 56.656 54.840 0.011 0.000 0.745 73 L CB -0.480 41.584 42.059 0.008 0.000 0.894 73 L HN 0.129 nan 8.230 nan 0.000 0.432 74 L N -1.125 120.103 121.223 0.008 0.000 2.079 74 L HA -0.270 4.072 4.340 0.004 0.000 0.210 74 L C 2.512 179.385 176.870 0.006 0.000 1.081 74 L CA 1.323 56.167 54.840 0.006 0.000 0.752 74 L CB -0.540 41.521 42.059 0.004 0.000 0.896 74 L HN 0.332 nan 8.230 nan 0.000 0.433 75 L N -0.784 120.444 121.223 0.009 0.000 2.187 75 L HA -0.247 4.095 4.340 0.004 0.000 0.213 75 L C 2.331 179.211 176.870 0.016 0.000 1.100 75 L CA 1.162 56.007 54.840 0.009 0.000 0.765 75 L CB -0.328 41.741 42.059 0.016 0.000 0.904 75 L HN 0.386 nan 8.230 nan 0.000 0.437 76 Q N -1.010 118.802 119.800 0.020 0.000 2.425 76 Q HA 0.110 4.452 4.340 0.004 0.000 0.204 76 Q C 0.422 176.437 176.000 0.024 0.000 0.933 76 Q CA 0.039 55.859 55.803 0.029 0.000 0.939 76 Q CB 0.232 28.987 28.738 0.027 0.000 1.044 76 Q HN 0.472 nan 8.270 nan 0.000 0.513 77 M N 1.195 120.804 119.600 0.014 0.000 2.238 77 M HA 0.111 4.593 4.480 0.004 0.000 0.347 77 M C -0.095 176.211 176.300 0.009 0.000 1.173 77 M CA -0.322 54.984 55.300 0.010 0.000 1.147 77 M CB 0.666 33.269 32.600 0.005 0.000 1.547 77 M HN -0.032 nan 8.290 nan 0.000 0.455 78 I N 5.011 125.588 120.570 0.012 0.000 2.587 78 I HA 0.119 4.291 4.170 0.004 0.000 0.284 78 I C -1.806 174.310 176.117 -0.002 0.000 1.134 78 I CA -2.314 58.992 61.300 0.010 0.000 1.410 78 I CB -0.749 37.260 38.000 0.014 0.000 1.392 78 I HN 0.350 nan 8.210 nan 0.000 0.545 79 P HA 0.123 nan 4.420 nan 0.000 0.276 79 P C -0.493 176.797 177.300 -0.016 0.000 1.252 79 P CA -0.746 62.343 63.100 -0.019 0.000 0.802 79 P CB 1.434 33.113 31.700 -0.034 0.000 1.035 80 L N 2.894 124.107 121.223 -0.017 0.000 2.334 80 L HA 0.239 4.581 4.340 0.004 0.000 0.286 80 L C 0.488 177.345 176.870 -0.022 0.000 1.108 80 L CA -0.180 54.651 54.840 -0.016 0.000 0.875 80 L CB -0.904 41.148 42.059 -0.013 0.000 1.246 80 L HN 0.404 nan 8.230 nan 0.000 0.439 81 R N 3.095 123.580 120.500 -0.025 0.000 2.615 81 R HA 0.619 4.961 4.340 0.004 0.000 0.270 81 R C 0.064 176.345 176.300 -0.031 0.000 1.081 81 R CA 0.106 56.186 56.100 -0.033 0.000 1.154 81 R CB 0.896 31.174 30.300 -0.037 0.000 1.063 81 R HN 0.854 nan 8.270 nan 0.000 0.519 82 G N 0.200 108.979 108.800 -0.035 0.000 2.308 82 G HA2 -0.093 3.869 3.960 0.004 0.000 0.182 82 G HA3 -0.093 3.869 3.960 0.004 0.000 0.182 82 G C 0.146 175.029 174.900 -0.030 0.000 1.488 82 G CA -0.449 44.632 45.100 -0.031 0.000 1.144 82 G HN 0.838 nan 8.290 nan 0.000 0.608 83 C N 1.128 120.407 119.300 -0.034 0.000 2.563 83 C HA 0.553 5.016 4.460 0.004 0.000 0.268 83 C C 1.286 176.264 174.990 -0.020 0.000 1.365 83 C CA -0.393 58.606 59.018 -0.031 0.000 1.754 83 C CB -1.206 26.509 27.740 -0.042 0.000 1.932 83 C HN 0.570 nan 8.230 nan 0.000 0.536 84 I N 2.764 123.322 120.570 -0.019 0.000 2.371 84 I HA 0.172 4.344 4.170 0.004 0.000 0.290 84 I C 1.314 177.422 176.117 -0.016 0.000 1.028 84 I CA 0.261 61.552 61.300 -0.015 0.000 1.345 84 I CB 0.828 38.816 38.000 -0.021 0.000 1.407 84 I HN 0.179 nan 8.210 nan 0.000 0.501 85 D N 3.928 124.321 120.400 -0.011 0.000 2.092 85 D HA -0.223 4.420 4.640 0.004 0.000 0.193 85 D C 0.559 176.850 176.300 -0.015 0.000 0.994 85 D CA 1.628 55.621 54.000 -0.011 0.000 0.828 85 D CB 0.271 41.068 40.800 -0.006 0.000 0.963 85 D HN 0.570 nan 8.370 nan 0.000 0.450 86 D N -1.301 119.087 120.400 -0.021 0.000 2.714 86 D HA 0.222 4.864 4.640 0.004 0.000 0.264 86 D C 0.019 176.295 176.300 -0.039 0.000 1.231 86 D CA -0.343 53.642 54.000 -0.024 0.000 0.802 86 D CB 0.040 40.829 40.800 -0.020 0.000 1.319 86 D HN 0.077 nan 8.370 nan 0.000 0.528 87 R N 0.145 120.619 120.500 -0.043 0.000 1.373 87 R HA -0.199 4.143 4.340 0.004 0.000 0.053 87 R C 0.056 176.274 176.300 -0.138 0.000 0.951 87 R CA 1.181 57.245 56.100 -0.061 0.000 1.972 87 R CB -1.605 28.669 30.300 -0.043 0.000 0.285 87 R HN 0.348 nan 8.270 nan 0.000 0.723 88 I N 3.505 123.975 120.570 -0.168 0.000 2.362 88 I HA 0.333 4.505 4.170 0.004 0.000 0.289 88 I C -2.058 173.993 176.117 -0.111 0.000 0.994 88 I CA -3.119 58.001 61.300 -0.300 0.000 1.158 88 I CB 0.790 38.651 38.000 -0.233 0.000 1.315 88 I HN -0.050 nan 8.210 nan 0.000 0.451 89 P HA 0.091 nan 4.420 nan 0.000 0.265 89 P C 1.040 178.417 177.300 0.129 0.000 1.193 89 P CA 0.135 63.283 63.100 0.079 0.000 0.765 89 P CB 0.539 32.332 31.700 0.155 0.000 0.823 90 T N -1.589 113.001 114.554 0.059 0.000 3.035 90 T HA -0.013 4.339 4.350 0.004 0.000 0.259 90 T C 0.528 175.251 174.700 0.037 0.000 1.078 90 T CA 0.230 62.341 62.100 0.019 0.000 1.132 90 T CB -0.477 68.388 68.868 -0.005 0.000 0.900 90 T HN 0.306 nan 8.240 nan 0.000 0.480 91 D N 2.609 123.058 120.400 0.082 0.000 2.348 91 D HA 0.259 4.902 4.640 0.004 0.000 0.253 91 D C -1.606 174.782 176.300 0.148 0.000 1.161 91 D CA -2.227 51.827 54.000 0.089 0.000 0.876 91 D CB 1.554 42.407 40.800 0.090 0.000 1.160 91 D HN -0.046 nan 8.370 nan 0.000 0.459 92 P HA -0.159 nan 4.420 nan 0.000 0.216 92 P C 1.077 178.486 177.300 0.182 0.000 1.153 92 P CA 1.392 64.575 63.100 0.139 0.000 0.858 92 P CB 0.147 31.887 31.700 0.067 0.000 0.789 93 T N -1.001 113.642 114.554 0.149 0.000 2.708 93 T HA -0.132 4.220 4.350 0.004 0.000 0.266 93 T C 1.814 176.671 174.700 0.262 0.000 1.037 93 T CA 1.489 63.688 62.100 0.165 0.000 1.146 93 T CB -0.764 68.196 68.868 0.153 0.000 0.865 93 T HN 0.099 nan 8.240 nan 0.000 0.435 94 M N -0.017 119.738 119.600 0.257 0.000 2.132 94 M HA 0.055 4.537 4.480 0.004 0.000 0.263 94 M C 2.100 178.584 176.300 0.307 0.000 1.065 94 M CA 1.422 56.902 55.300 0.301 0.000 1.122 94 M CB -0.493 32.217 32.600 0.182 0.000 1.365 94 M HN 0.176 nan 8.290 nan 0.000 0.411 95 F N 1.489 121.526 119.950 0.144 0.000 2.161 95 F HA -0.224 4.300 4.527 -0.004 0.000 0.300 95 F C 2.395 178.284 175.800 0.148 0.000 1.089 95 F CA 1.592 59.676 58.000 0.139 0.000 1.282 95 F CB -0.166 38.881 39.000 0.079 0.000 1.010 95 F HN -0.025 nan 8.300 nan 0.000 0.485 96 R N -0.010 120.536 120.500 0.076 0.000 2.127 96 R HA -0.200 4.142 4.340 0.004 0.000 0.238 96 R C 2.168 178.291 176.300 -0.294 0.000 1.134 96 R CA 1.605 57.622 56.100 -0.139 0.000 0.975 96 R CB -1.635 28.522 30.300 -0.239 0.000 0.865 96 R HN 0.383 nan 8.270 nan 0.000 0.447 97 F N -0.905 119.019 119.950 -0.044 0.000 2.206 97 F HA -0.166 4.362 4.527 0.001 0.000 0.298 97 F C 2.354 178.094 175.800 -0.099 0.000 1.090 97 F CA 0.942 58.915 58.000 -0.045 0.000 1.323 97 F CB -0.623 38.373 39.000 -0.007 0.000 1.028 97 F HN 0.009 nan 8.300 nan 0.000 0.492 98 Y N 1.123 121.335 120.300 -0.148 0.000 2.200 98 Y HA -0.233 4.322 4.550 0.008 0.000 0.290 98 Y C 2.472 178.151 175.900 -0.368 0.000 1.137 98 Y CA 1.959 59.885 58.100 -0.289 0.000 1.163 98 Y CB -0.540 37.658 38.460 -0.436 0.000 0.988 98 Y HN 0.145 nan 8.280 nan 0.000 0.518 99 E N -0.087 119.784 120.200 -0.548 0.000 2.118 99 E HA -0.262 4.090 4.350 0.004 0.000 0.195 99 E C 2.095 178.562 176.600 -0.222 0.000 0.992 99 E CA 1.657 57.827 56.400 -0.384 0.000 0.804 99 E CB -0.231 29.354 29.700 -0.192 0.000 0.741 99 E HN 0.580 nan 8.360 nan 0.000 0.458 100 M N 0.256 119.771 119.600 -0.141 0.000 2.144 100 M HA -0.224 4.258 4.480 0.004 0.000 0.260 100 M C 2.203 178.501 176.300 -0.002 0.000 1.067 100 M CA 1.405 56.707 55.300 0.002 0.000 1.095 100 M CB -0.198 32.420 32.600 0.031 0.000 1.365 100 M HN 0.215 nan 8.290 nan 0.000 0.406 101 L N -0.921 120.215 121.223 -0.145 0.000 2.156 101 L HA -0.152 4.190 4.340 0.004 0.000 0.208 101 L C 2.641 179.357 176.870 -0.257 0.000 1.095 101 L CA 0.727 55.458 54.840 -0.181 0.000 0.770 101 L CB -0.763 41.148 42.059 -0.246 0.000 0.914 101 L HN 0.336 nan 8.230 nan 0.000 0.439 102 Q N -0.193 119.371 119.800 -0.393 0.000 2.224 102 Q HA -0.115 4.227 4.340 0.004 0.000 0.203 102 Q C 2.267 178.150 176.000 -0.193 0.000 0.970 102 Q CA 1.251 56.873 55.803 -0.301 0.000 0.865 102 Q CB 0.065 28.634 28.738 -0.282 0.000 0.922 102 Q HN 0.414 nan 8.270 nan 0.000 0.445 103 V N -1.384 118.414 119.914 -0.194 0.000 2.492 103 V HA -0.121 4.001 4.120 0.004 0.000 0.241 103 V C 1.148 176.989 176.094 -0.423 0.000 1.041 103 V CA 1.151 63.267 62.300 -0.306 0.000 1.057 103 V CB -0.304 31.305 31.823 -0.356 0.000 0.711 103 V HN 0.236 nan 8.190 nan 0.000 0.468 104 Y N 0.637 120.893 120.300 -0.074 0.000 2.458 104 Y HA 0.353 4.905 4.550 0.004 0.000 0.256 104 Y C 2.209 178.074 175.900 -0.058 0.000 1.159 104 Y CA 0.332 58.400 58.100 -0.054 0.000 1.261 104 Y CB 0.039 38.474 38.460 -0.042 0.000 1.119 104 Y HN 0.225 nan 8.280 nan 0.000 0.524 105 G N 0.382 109.193 108.800 0.019 0.000 2.446 105 G HA2 -0.332 3.630 3.960 0.004 0.000 0.217 105 G HA3 -0.332 3.630 3.960 0.004 0.000 0.217 105 G C 1.795 176.696 174.900 0.002 0.000 1.168 105 G CA 1.894 46.989 45.100 -0.008 0.000 0.771 105 G HN 0.423 nan 8.290 nan 0.000 0.551 106 T N -1.827 112.724 114.554 -0.006 0.000 2.904 106 T HA -0.055 4.298 4.350 0.004 0.000 0.267 106 T C 2.302 177.016 174.700 0.024 0.000 1.059 106 T CA 1.899 64.002 62.100 0.005 0.000 1.137 106 T CB -0.544 68.322 68.868 -0.003 0.000 0.879 106 T HN 0.169 nan 8.240 nan 0.000 0.467 107 T N 2.449 117.033 114.554 0.050 0.000 2.777 107 T HA 0.143 4.496 4.350 0.004 0.000 0.266 107 T C 1.904 176.643 174.700 0.064 0.000 1.040 107 T CA 1.006 63.157 62.100 0.085 0.000 1.141 107 T CB -0.522 68.462 68.868 0.193 0.000 0.868 107 T HN 0.282 nan 8.240 nan 0.000 0.444 108 L N 0.948 122.208 121.223 0.062 0.000 2.013 108 L HA -0.199 4.143 4.340 0.004 0.000 0.212 108 L C 2.706 179.547 176.870 -0.047 0.000 1.073 108 L CA 1.663 56.512 54.840 0.014 0.000 0.753 108 L CB -0.553 41.513 42.059 0.011 0.000 0.890 108 L HN 0.236 nan 8.230 nan 0.000 0.432 109 K N 0.257 120.619 120.400 -0.064 0.000 2.009 109 K HA -0.237 4.085 4.320 0.004 0.000 0.210 109 K C 2.155 178.641 176.600 -0.190 0.000 1.049 109 K CA 1.615 57.802 56.287 -0.167 0.000 0.929 109 K CB -0.182 32.287 32.500 -0.051 0.000 0.714 109 K HN 0.271 nan 8.250 nan 0.000 0.440 110 A N 1.406 124.213 122.820 -0.022 0.000 1.883 110 A HA -0.150 4.172 4.320 0.004 0.000 0.217 110 A C 2.190 179.795 177.584 0.036 0.000 1.186 110 A CA 1.591 53.657 52.037 0.048 0.000 0.624 110 A CB -0.670 18.363 19.000 0.054 0.000 0.822 110 A HN 0.364 nan 8.150 nan 0.000 0.444 111 L N -0.698 120.536 121.223 0.018 0.000 2.109 111 L HA -0.107 4.235 4.340 0.004 0.000 0.207 111 L C 2.508 179.412 176.870 0.057 0.000 1.086 111 L CA 0.703 55.562 54.840 0.032 0.000 0.760 111 L CB -0.549 41.531 42.059 0.035 0.000 0.910 111 L HN 0.237 nan 8.230 nan 0.000 0.437 112 V N -0.463 119.466 119.914 0.026 0.000 2.287 112 V HA -0.317 3.806 4.120 0.004 0.000 0.248 112 V C 2.567 178.728 176.094 0.111 0.000 1.053 112 V CA 1.748 64.106 62.300 0.096 0.000 1.027 112 V CB -0.778 30.981 31.823 -0.107 0.000 0.646 112 V HN 0.457 nan 8.190 nan 0.000 0.447 113 H N -0.260 118.877 119.070 0.112 0.000 2.387 113 H HA -0.138 4.419 4.556 0.003 0.000 0.299 113 H C 2.328 177.683 175.328 0.046 0.000 1.090 113 H CA 1.830 57.929 56.048 0.087 0.000 1.332 113 H CB -0.142 29.662 29.762 0.071 0.000 1.386 113 H HN 0.601 nan 8.280 nan 0.000 0.516 114 E N 1.259 121.540 120.200 0.135 0.000 2.047 114 E HA -0.133 4.220 4.350 0.004 0.000 0.191 114 E C 1.842 178.421 176.600 -0.035 0.000 0.987 114 E CA 0.997 57.426 56.400 0.047 0.000 0.799 114 E CB 0.218 29.934 29.700 0.027 0.000 0.752 114 E HN 0.356 nan 8.360 nan 0.000 0.449 115 K N -0.944 119.404 120.400 -0.087 0.000 2.103 115 K HA -0.058 4.265 4.320 0.004 0.000 0.204 115 K C 1.675 177.957 176.600 -0.530 0.000 1.052 115 K CA 1.297 57.380 56.287 -0.339 0.000 0.945 115 K CB 0.045 32.252 32.500 -0.488 0.000 0.722 115 K HN 0.160 nan 8.250 nan 0.000 0.443 116 F N -0.724 119.050 119.950 -0.293 0.000 2.557 116 F HA 0.272 4.802 4.527 0.005 0.000 0.278 116 F C 1.180 176.688 175.800 -0.486 0.000 1.051 116 F CA 0.364 57.971 58.000 -0.654 0.000 1.357 116 F CB 0.813 39.002 39.000 -1.351 0.000 1.104 116 F HN 0.135 nan 8.300 nan 0.000 0.654 117 G N 0.000 108.817 108.800 0.029 0.000 2.316 117 G HA2 -0.054 3.909 3.960 0.004 0.000 0.349 117 G HA3 -0.054 3.909 3.960 0.004 0.000 0.349 117 G C -1.793 173.346 174.900 0.397 0.000 1.274 117 G CA -0.919 44.303 45.100 0.203 0.000 1.018 117 G HN -0.004 nan 8.290 nan 0.000 0.486 118 D N 0.596 121.159 120.400 0.272 0.000 2.414 118 D HA 0.582 5.225 4.640 0.004 0.000 0.242 118 D C 0.980 177.500 176.300 0.366 0.000 1.129 118 D CA 2.341 56.448 54.000 0.179 0.000 0.885 118 D CB 0.836 41.644 40.800 0.013 0.000 1.198 118 D HN 1.870 nan 8.370 nan 0.000 0.437 119 G N 1.481 110.501 108.800 0.366 0.000 2.247 119 G HA2 0.159 4.122 3.960 0.004 0.000 0.229 119 G HA3 0.159 4.122 3.960 0.004 0.000 0.229 119 G C -0.946 174.106 174.900 0.253 0.000 1.345 119 G CA -0.165 45.070 45.100 0.225 0.000 1.100 119 G HN 0.883 nan 8.290 nan 0.000 0.473 120 I N -2.373 118.271 120.570 0.123 0.000 2.994 120 I HA 0.792 4.964 4.170 0.004 0.000 0.306 120 I C -0.801 175.327 176.117 0.019 0.000 1.195 120 I CA -1.584 59.747 61.300 0.051 0.000 1.001 120 I CB 2.150 40.145 38.000 -0.008 0.000 1.244 120 I HN 0.440 nan 8.210 nan 0.000 0.437 121 I N 2.600 123.137 120.570 -0.055 0.000 2.325 121 I HA 0.240 4.412 4.170 0.004 0.000 0.291 121 I C 0.765 176.845 176.117 -0.062 0.000 1.019 121 I CA 0.082 61.327 61.300 -0.092 0.000 1.302 121 I CB 1.046 38.969 38.000 -0.129 0.000 1.401 121 I HN 0.735 nan 8.210 nan 0.000 0.485 122 S N 4.444 120.123 115.700 -0.035 0.000 2.560 122 S HA 0.292 4.764 4.470 0.004 0.000 0.284 122 S C 1.019 175.577 174.600 -0.071 0.000 1.327 122 S CA -0.022 58.159 58.200 -0.032 0.000 1.055 122 S CB 0.736 63.942 63.200 0.010 0.000 0.868 122 S HN 0.743 nan 8.310 nan 0.000 0.506 123 A N 5.065 127.779 122.820 -0.177 0.000 2.308 123 A HA 0.278 4.601 4.320 0.004 0.000 0.217 123 A C 1.287 178.792 177.584 -0.132 0.000 1.216 123 A CA -0.110 51.685 52.037 -0.404 0.000 0.864 123 A CB -0.159 18.594 19.000 -0.412 0.000 0.902 123 A HN 0.757 nan 8.150 nan 0.000 0.499 124 I N -0.760 119.817 120.570 0.012 0.000 2.900 124 I HA 0.060 4.232 4.170 0.004 0.000 0.251 124 I C 0.510 176.706 176.117 0.131 0.000 1.102 124 I CA 0.590 61.930 61.300 0.067 0.000 1.457 124 I CB -1.002 37.011 38.000 0.021 0.000 1.285 124 I HN 0.294 nan 8.210 nan 0.000 0.459 125 N N 2.052 120.817 118.700 0.109 0.000 2.663 125 N HA 0.108 4.851 4.740 0.004 0.000 0.250 125 N C -1.451 174.166 175.510 0.179 0.000 1.129 125 N CA 0.072 53.183 53.050 0.102 0.000 0.995 125 N CB -0.364 38.153 38.487 0.051 0.000 1.324 125 N HN 0.048 nan 8.380 nan 0.000 0.512 126 F N 2.230 122.177 119.950 -0.004 0.000 2.688 126 F HA 0.440 4.971 4.527 0.007 0.000 0.308 126 F C -1.668 174.137 175.800 0.007 0.000 1.117 126 F CA -0.822 57.175 58.000 -0.004 0.000 0.976 126 F CB 1.122 40.117 39.000 -0.009 0.000 1.291 126 F HN 0.292 nan 8.300 nan 0.000 0.439 127 K N 5.644 125.462 120.400 -0.970 0.000 2.536 127 K HA 0.796 5.118 4.320 0.004 0.000 0.269 127 K C -2.393 173.568 176.600 -1.065 0.000 0.965 127 K CA -1.068 54.761 56.287 -0.763 0.000 0.860 127 K CB 2.990 35.301 32.500 -0.316 0.000 1.423 127 K HN 0.873 nan 8.250 nan 0.000 0.438 128 L N 0.723 121.619 121.223 -0.546 0.000 2.388 128 L HA 0.652 4.994 4.340 0.004 0.000 0.264 128 L C -2.156 174.623 176.870 -0.153 0.000 0.998 128 L CA -0.223 54.427 54.840 -0.317 0.000 0.817 128 L CB 2.304 44.306 42.059 -0.096 0.000 1.338 128 L HN 1.059 nan 8.230 nan 0.000 0.414 129 D N 1.705 122.043 120.400 -0.103 0.000 2.602 129 D HA 0.563 5.206 4.640 0.004 0.000 0.236 129 D C -1.726 174.554 176.300 -0.033 0.000 1.209 129 D CA -0.632 53.333 54.000 -0.059 0.000 0.831 129 D CB 2.385 43.153 40.800 -0.053 0.000 1.478 129 D HN 0.325 nan 8.370 nan 0.000 0.438 130 V N 1.007 120.910 119.914 -0.017 0.000 2.407 130 V HA 0.452 4.574 4.120 0.004 0.000 0.291 130 V C -0.420 175.683 176.094 0.015 0.000 1.018 130 V CA -0.702 61.602 62.300 0.006 0.000 0.842 130 V CB 1.299 33.126 31.823 0.006 0.000 0.996 130 V HN 0.483 nan 8.190 nan 0.000 0.426 131 K N 3.528 123.941 120.400 0.022 0.000 2.259 131 K HA 0.541 4.863 4.320 0.004 0.000 0.252 131 K C -0.689 175.928 176.600 0.029 0.000 0.936 131 K CA -0.928 55.372 56.287 0.021 0.000 0.810 131 K CB 2.990 35.498 32.500 0.013 0.000 1.143 131 K HN 0.519 nan 8.250 nan 0.000 0.427 132 K N 2.374 122.790 120.400 0.027 0.000 2.201 132 K HA 0.339 4.661 4.320 0.004 0.000 0.278 132 K C -1.147 175.466 176.600 0.021 0.000 1.027 132 K CA -0.475 55.829 56.287 0.028 0.000 0.909 132 K CB 1.033 33.550 32.500 0.030 0.000 1.062 132 K HN 0.300 nan 8.250 nan 0.000 0.465 133 V N 2.909 122.835 119.914 0.020 0.000 2.709 133 V HA 0.399 4.522 4.120 0.004 0.000 0.308 133 V C -0.356 175.746 176.094 0.014 0.000 1.062 133 V CA -1.186 61.123 62.300 0.015 0.000 0.901 133 V CB 1.583 33.413 31.823 0.012 0.000 1.003 133 V HN 1.001 nan 8.190 nan 0.000 0.425 134 A N 2.539 125.366 122.820 0.012 0.000 2.511 134 A HA 0.300 4.623 4.320 0.004 0.000 0.242 134 A C 0.120 177.709 177.584 0.009 0.000 1.069 134 A CA 0.122 52.166 52.037 0.011 0.000 0.763 134 A CB 0.066 19.072 19.000 0.009 0.000 1.001 134 A HN 0.847 nan 8.150 nan 0.000 0.498 135 D N 3.397 123.803 120.400 0.009 0.000 2.316 135 D HA 0.242 4.884 4.640 0.004 0.000 0.245 135 D C -1.383 174.921 176.300 0.006 0.000 1.171 135 D CA -1.763 52.242 54.000 0.008 0.000 0.856 135 D CB 1.201 42.005 40.800 0.008 0.000 1.090 135 D HN 0.193 nan 8.370 nan 0.000 0.476 136 P HA -0.185 nan 4.420 nan 0.000 0.218 136 P C 0.355 177.658 177.300 0.005 0.000 1.150 136 P CA 1.237 64.339 63.100 0.005 0.000 0.841 136 P CB 0.307 32.010 31.700 0.004 0.000 0.784 137 E N -0.865 119.338 120.200 0.005 0.000 2.465 137 E HA 0.353 4.705 4.350 0.004 0.000 0.191 137 E C 0.701 177.305 176.600 0.006 0.000 1.053 137 E CA 0.065 56.468 56.400 0.005 0.000 0.869 137 E CB -0.105 29.598 29.700 0.005 0.000 0.977 137 E HN 0.204 nan 8.360 nan 0.000 0.483 138 G N -0.141 108.662 108.800 0.006 0.000 2.674 138 G HA2 0.238 4.200 3.960 0.004 0.000 0.686 138 G HA3 0.238 4.200 3.960 0.004 0.000 0.686 138 G C 0.206 175.111 174.900 0.008 0.000 1.195 138 G CA -0.646 44.458 45.100 0.007 0.000 0.776 138 G HN 0.601 nan 8.290 nan 0.000 0.654 139 G N 0.581 109.387 108.800 0.009 0.000 2.632 139 G HA2 0.372 4.335 3.960 0.004 0.000 0.224 139 G HA3 0.372 4.335 3.960 0.004 0.000 0.224 139 G C -0.447 174.460 174.900 0.012 0.000 1.341 139 G CA 0.493 45.600 45.100 0.011 0.000 0.880 139 G HN 1.608 nan 8.290 nan 0.000 0.566 140 E N 0.263 120.472 120.200 0.014 0.000 2.343 140 E HA 0.678 5.030 4.350 0.004 0.000 0.270 140 E C 0.019 176.630 176.600 0.017 0.000 0.895 140 E CA -0.741 55.669 56.400 0.017 0.000 0.767 140 E CB 2.115 31.828 29.700 0.021 0.000 1.248 140 E HN 0.658 nan 8.360 nan 0.000 0.440 141 R N 0.228 120.739 120.500 0.019 0.000 2.750 141 R HA 0.746 5.088 4.340 0.004 0.000 0.281 141 R C -0.811 175.507 176.300 0.029 0.000 0.972 141 R CA -1.018 55.093 56.100 0.020 0.000 0.912 141 R CB 2.210 32.518 30.300 0.014 0.000 1.187 141 R HN 0.517 nan 8.270 nan 0.000 0.464 142 A N 1.912 124.755 122.820 0.039 0.000 2.292 142 A HA 0.529 4.851 4.320 0.004 0.000 0.319 142 A C -0.459 177.157 177.584 0.053 0.000 1.206 142 A CA -0.582 51.490 52.037 0.058 0.000 0.835 142 A CB 1.074 20.131 19.000 0.096 0.000 1.164 142 A HN 0.388 nan 8.150 nan 0.000 0.505 143 V N 4.364 124.305 119.914 0.046 0.000 2.334 143 V HA 0.323 4.445 4.120 0.004 0.000 0.281 143 V C -0.471 175.651 176.094 0.047 0.000 1.016 143 V CA -0.013 62.310 62.300 0.039 0.000 0.832 143 V CB 0.788 32.623 31.823 0.020 0.000 0.999 143 V HN 0.721 nan 8.190 nan 0.000 0.439 144 I N 4.061 124.672 120.570 0.069 0.000 2.330 144 I HA 0.372 4.545 4.170 0.004 0.000 0.289 144 I C 0.353 176.494 176.117 0.040 0.000 1.001 144 I CA 0.129 61.468 61.300 0.065 0.000 1.193 144 I CB 1.861 39.940 38.000 0.132 0.000 1.345 144 I HN 0.477 nan 8.210 nan 0.000 0.461 145 T N 7.550 122.106 114.554 0.003 0.000 2.743 145 T HA 0.530 4.882 4.350 0.004 0.000 0.292 145 T C -0.122 174.553 174.700 -0.041 0.000 0.972 145 T CA -0.440 61.651 62.100 -0.015 0.000 0.967 145 T CB 0.410 69.257 68.868 -0.035 0.000 0.926 145 T HN 0.257 nan 8.240 nan 0.000 0.459 146 L N 3.784 125.016 121.223 0.015 0.000 2.272 146 L HA 0.553 4.895 4.340 0.004 0.000 0.289 146 L C -0.099 176.782 176.870 0.019 0.000 1.032 146 L CA -0.763 54.121 54.840 0.073 0.000 0.810 146 L CB 0.930 43.149 42.059 0.267 0.000 1.205 146 L HN 0.524 nan 8.230 nan 0.000 0.422 147 D N 2.977 123.261 120.400 -0.193 0.000 2.421 147 D HA 0.569 5.212 4.640 0.004 0.000 0.254 147 D C -0.479 175.788 176.300 -0.054 0.000 1.238 147 D CA -0.133 53.798 54.000 -0.116 0.000 0.919 147 D CB 1.775 42.474 40.800 -0.167 0.000 1.152 147 D HN 0.603 nan 8.370 nan 0.000 0.552 148 G N 1.985 110.861 108.800 0.127 0.000 2.563 148 G HA2 0.458 4.420 3.960 0.004 0.000 0.302 148 G HA3 0.458 4.420 3.960 0.004 0.000 0.302 148 G C -0.826 174.119 174.900 0.075 0.000 1.301 148 G CA -0.910 44.311 45.100 0.201 0.000 0.965 148 G HN 0.318 nan 8.290 nan 0.000 0.480 149 K N 0.325 120.766 120.400 0.067 0.000 2.401 149 K HA 0.248 4.570 4.320 0.004 0.000 0.278 149 K C -0.603 176.001 176.600 0.005 0.000 1.018 149 K CA -0.482 55.830 56.287 0.041 0.000 0.981 149 K CB 0.278 32.796 32.500 0.031 0.000 0.933 149 K HN 0.444 nan 8.250 nan 0.000 0.477 150 Y N 5.612 125.824 120.300 -0.147 0.000 2.402 150 Y HA 0.268 4.820 4.550 0.003 0.000 0.333 150 Y C -0.990 174.875 175.900 -0.058 0.000 1.076 150 Y CA -0.446 57.529 58.100 -0.207 0.000 1.299 150 Y CB 0.347 38.657 38.460 -0.251 0.000 1.197 150 Y HN 0.385 nan 8.280 nan 0.000 0.517 151 L N 9.843 130.728 121.223 -0.563 0.000 2.305 151 L HA 0.449 4.792 4.340 0.004 0.000 0.284 151 L C -2.386 173.979 176.870 -0.841 0.000 1.013 151 L CA -2.164 52.336 54.840 -0.567 0.000 0.819 151 L CB 1.779 43.688 42.059 -0.250 0.000 1.227 151 L HN 0.526 nan 8.230 nan 0.000 0.417 152 P HA 0.132 nan 4.420 nan 0.000 0.278 152 P C -0.514 176.706 177.300 -0.134 0.000 1.238 152 P CA -0.263 62.561 63.100 -0.461 0.000 0.794 152 P CB 1.173 32.764 31.700 -0.181 0.000 0.955 153 T N 3.367 117.923 114.554 0.004 0.000 2.738 153 T HA 0.289 4.641 4.350 0.004 0.000 0.298 153 T C 0.088 174.830 174.700 0.069 0.000 0.962 153 T CA -0.276 61.851 62.100 0.045 0.000 0.972 153 T CB 0.166 69.072 68.868 0.063 0.000 0.928 153 T HN 0.269 nan 8.240 nan 0.000 0.474 154 K N 3.306 123.756 120.400 0.084 0.000 2.267 154 K HA 0.596 4.919 4.320 0.004 0.000 0.246 154 K C -2.387 174.285 176.600 0.121 0.000 0.954 154 K CA -1.991 54.350 56.287 0.090 0.000 0.824 154 K CB 0.913 33.464 32.500 0.085 0.000 1.167 154 K HN 0.300 nan 8.250 nan 0.000 0.431 155 P HA 0.079 nan 4.420 nan 0.000 0.269 155 P C -1.074 176.277 177.300 0.086 0.000 1.215 155 P CA -0.132 62.956 63.100 -0.020 0.000 0.780 155 P CB 0.262 31.931 31.700 -0.051 0.000 0.898 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574