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 2rih_1_B DATA FIRST_RESID 2 DATA SEQUENCE IRTSELLKRP PVSLPETATI REVATELAKN RVGLAVLTAR DNPKRPVAVV DATA SEQUENCE SERDILRAVA QRLDLDGPAM PIANSPITVL DTDPVHVAAE KMRRHNIRHV DATA SEQUENCE VVVNKNGELV GVLSIRDLCF ERAILLELAT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.123 176.117 0.010 0.000 1.063 2 I CA 0.000 61.312 61.300 0.019 0.000 1.566 2 I CB 0.000 38.011 38.000 0.018 0.000 1.214 3 R N 2.181 122.682 120.500 0.001 0.000 2.573 3 R HA 0.470 4.798 4.340 -0.020 0.000 0.272 3 R C 1.211 177.502 176.300 -0.015 0.000 1.009 3 R CA -0.449 55.644 56.100 -0.012 0.000 1.059 3 R CB 0.527 30.821 30.300 -0.010 0.000 1.112 3 R HN 0.838 nan 8.270 nan 0.000 0.517 4 T N -2.112 112.427 114.554 -0.025 0.000 2.803 4 T HA -0.212 4.126 4.350 -0.020 0.000 0.269 4 T C 1.767 176.461 174.700 -0.010 0.000 1.052 4 T CA 1.746 63.834 62.100 -0.020 0.000 1.136 4 T CB -0.278 68.574 68.868 -0.026 0.000 0.864 4 T HN 0.586 nan 8.240 nan 0.000 0.467 5 S N 2.091 117.786 115.700 -0.009 0.000 2.383 5 S HA -0.188 4.270 4.470 -0.020 0.000 0.229 5 S C 1.951 176.551 174.600 -0.000 0.000 1.030 5 S CA 1.295 59.493 58.200 -0.004 0.000 1.002 5 S CB -0.693 62.505 63.200 -0.004 0.000 0.829 5 S HN 0.731 nan 8.310 nan 0.000 0.467 6 E N 0.616 120.816 120.200 0.000 0.000 2.204 6 E HA -0.034 4.304 4.350 -0.020 0.000 0.195 6 E C 1.501 178.105 176.600 0.006 0.000 0.990 6 E CA 0.889 57.291 56.400 0.004 0.000 0.821 6 E CB -0.240 29.463 29.700 0.005 0.000 0.750 6 E HN 0.381 nan 8.360 nan 0.000 0.477 7 L N 0.258 121.483 121.223 0.004 0.000 2.509 7 L HA 0.070 4.397 4.340 -0.020 0.000 0.222 7 L C 0.598 177.474 176.870 0.009 0.000 1.123 7 L CA 0.585 55.429 54.840 0.006 0.000 0.856 7 L CB 0.042 42.102 42.059 0.001 0.000 0.985 7 L HN 0.030 nan 8.230 nan 0.000 0.456 8 L N 0.615 121.843 121.223 0.008 0.000 2.325 8 L HA 0.112 4.440 4.340 -0.020 0.000 0.284 8 L C 1.166 178.042 176.870 0.011 0.000 1.089 8 L CA -0.024 54.822 54.840 0.010 0.000 0.836 8 L CB 0.338 42.402 42.059 0.007 0.000 1.184 8 L HN 0.073 nan 8.230 nan 0.000 0.444 9 K N 2.688 123.096 120.400 0.014 0.000 2.391 9 K HA 0.284 4.591 4.320 -0.020 0.000 0.197 9 K C 0.365 176.973 176.600 0.013 0.000 1.087 9 K CA 0.131 56.426 56.287 0.014 0.000 1.012 9 K CB 0.896 33.406 32.500 0.016 0.000 0.925 9 K HN 0.444 nan 8.250 nan 0.000 0.547 10 R N 1.345 121.854 120.500 0.014 0.000 2.807 10 R HA 0.413 4.741 4.340 -0.020 0.000 0.276 10 R C -2.499 173.807 176.300 0.010 0.000 0.979 10 R CA -1.829 54.278 56.100 0.013 0.000 0.928 10 R CB 1.009 31.319 30.300 0.017 0.000 1.191 10 R HN -0.046 nan 8.270 nan 0.000 0.471 11 P HA 0.208 nan 4.420 nan 0.000 0.272 11 P C -2.318 174.984 177.300 0.003 0.000 1.223 11 P CA -0.964 62.138 63.100 0.004 0.000 0.784 11 P CB -0.229 31.471 31.700 0.002 0.000 0.923 12 P HA 0.103 nan 4.420 nan 0.000 0.274 12 P C -0.556 176.737 177.300 -0.012 0.000 1.237 12 P CA -0.256 62.840 63.100 -0.006 0.000 0.793 12 P CB 0.530 32.224 31.700 -0.010 0.000 0.977 13 V N 1.932 121.833 119.914 -0.021 0.000 2.427 13 V HA 0.256 4.364 4.120 -0.020 0.000 0.268 13 V C 0.901 176.978 176.094 -0.028 0.000 1.046 13 V CA 0.401 62.686 62.300 -0.024 0.000 0.970 13 V CB 0.013 31.818 31.823 -0.030 0.000 1.001 13 V HN 0.831 nan 8.190 nan 0.000 0.476 14 S N 6.151 121.838 115.700 -0.021 0.000 2.570 14 S HA 0.932 5.390 4.470 -0.020 0.000 0.286 14 S C -1.240 173.349 174.600 -0.018 0.000 1.099 14 S CA -0.816 57.371 58.200 -0.022 0.000 0.913 14 S CB 2.181 65.371 63.200 -0.018 0.000 1.085 14 S HN 0.328 nan 8.310 nan 0.000 0.480 15 L N 0.975 122.187 121.223 -0.018 0.000 2.415 15 L HA 0.674 5.002 4.340 -0.020 0.000 0.256 15 L C -2.735 174.127 176.870 -0.014 0.000 1.010 15 L CA -1.891 52.940 54.840 -0.015 0.000 0.826 15 L CB 2.064 44.114 42.059 -0.016 0.000 1.405 15 L HN 0.481 nan 8.230 nan 0.000 0.410 16 P HA 0.078 nan 4.420 nan 0.000 0.269 16 P C 0.136 177.429 177.300 -0.012 0.000 1.215 16 P CA -0.328 62.765 63.100 -0.011 0.000 0.780 16 P CB 0.384 32.079 31.700 -0.009 0.000 0.898 17 E N 0.184 120.377 120.200 -0.011 0.000 2.333 17 E HA -0.170 4.168 4.350 -0.020 0.000 0.198 17 E C 0.661 177.254 176.600 -0.010 0.000 1.007 17 E CA 1.444 57.837 56.400 -0.012 0.000 0.845 17 E CB -0.951 28.742 29.700 -0.011 0.000 0.766 17 E HN 0.476 nan 8.360 nan 0.000 0.507 18 T N -1.186 113.363 114.554 -0.009 0.000 3.148 18 T HA 0.344 4.682 4.350 -0.020 0.000 0.253 18 T C 0.939 175.634 174.700 -0.008 0.000 1.134 18 T CA 0.074 62.169 62.100 -0.008 0.000 1.051 18 T CB 0.063 68.927 68.868 -0.007 0.000 0.959 18 T HN 0.346 nan 8.240 nan 0.000 0.525 19 A N 2.718 125.532 122.820 -0.009 0.000 2.520 19 A HA 0.462 4.770 4.320 -0.020 0.000 0.235 19 A C 1.051 178.629 177.584 -0.009 0.000 1.065 19 A CA -0.098 51.933 52.037 -0.010 0.000 0.764 19 A CB -0.159 18.834 19.000 -0.012 0.000 1.002 19 A HN 0.626 nan 8.150 nan 0.000 0.502 20 T N 0.055 114.604 114.554 -0.008 0.000 2.816 20 T HA 0.447 4.785 4.350 -0.020 0.000 0.282 20 T C 1.322 176.017 174.700 -0.008 0.000 0.993 20 T CA -0.167 61.928 62.100 -0.007 0.000 0.994 20 T CB 0.373 69.237 68.868 -0.006 0.000 1.025 20 T HN 0.390 nan 8.240 nan 0.000 0.529 21 I N 0.103 120.668 120.570 -0.008 0.000 2.163 21 I HA -0.128 4.029 4.170 -0.020 0.000 0.243 21 I C 3.097 179.209 176.117 -0.008 0.000 1.085 21 I CA 1.373 62.668 61.300 -0.008 0.000 1.347 21 I CB -0.414 37.582 38.000 -0.006 0.000 1.044 21 I HN 0.711 nan 8.210 nan 0.000 0.408 22 R N 0.951 121.448 120.500 -0.006 0.000 2.115 22 R HA -0.161 4.167 4.340 -0.020 0.000 0.230 22 R C 2.105 178.402 176.300 -0.006 0.000 1.111 22 R CA 1.280 57.377 56.100 -0.005 0.000 0.976 22 R CB -0.001 30.297 30.300 -0.004 0.000 0.870 22 R HN 0.410 nan 8.270 nan 0.000 0.445 23 E N -0.513 119.682 120.200 -0.007 0.000 2.077 23 E HA -0.163 4.175 4.350 -0.020 0.000 0.193 23 E C 1.917 178.511 176.600 -0.010 0.000 0.989 23 E CA 1.481 57.877 56.400 -0.008 0.000 0.800 23 E CB 0.117 29.812 29.700 -0.008 0.000 0.746 23 E HN 0.129 nan 8.360 nan 0.000 0.452 24 V N 1.272 121.179 119.914 -0.012 0.000 2.307 24 V HA -0.272 3.836 4.120 -0.020 0.000 0.245 24 V C 2.330 178.415 176.094 -0.015 0.000 1.045 24 V CA 1.810 64.101 62.300 -0.016 0.000 1.024 24 V CB -0.769 31.042 31.823 -0.020 0.000 0.651 24 V HN 0.327 nan 8.190 nan 0.000 0.449 25 A N -0.156 122.657 122.820 -0.012 0.000 1.908 25 A HA -0.262 4.045 4.320 -0.020 0.000 0.218 25 A C 2.399 179.979 177.584 -0.006 0.000 1.181 25 A CA 2.664 54.696 52.037 -0.008 0.000 0.627 25 A CB -1.069 17.927 19.000 -0.005 0.000 0.818 25 A HN 0.511 nan 8.150 nan 0.000 0.445 26 T N -0.062 114.488 114.554 -0.006 0.000 2.684 26 T HA -0.125 4.213 4.350 -0.020 0.000 0.267 26 T C 1.841 176.538 174.700 -0.005 0.000 1.036 26 T CA 1.578 63.675 62.100 -0.004 0.000 1.148 26 T CB -0.239 68.626 68.868 -0.004 0.000 0.863 26 T HN 0.488 nan 8.240 nan 0.000 0.436 27 E N 0.993 121.188 120.200 -0.008 0.000 2.106 27 E HA 0.040 4.377 4.350 -0.020 0.000 0.192 27 E C 2.357 178.951 176.600 -0.009 0.000 0.984 27 E CA 0.590 56.984 56.400 -0.009 0.000 0.806 27 E CB -0.466 29.227 29.700 -0.012 0.000 0.750 27 E HN 0.457 nan 8.360 nan 0.000 0.458 28 L N 0.448 121.664 121.223 -0.013 0.000 2.027 28 L HA -0.138 4.190 4.340 -0.020 0.000 0.206 28 L C 2.545 179.414 176.870 -0.002 0.000 1.074 28 L CA 1.164 55.996 54.840 -0.013 0.000 0.745 28 L CB -0.591 41.456 42.059 -0.020 0.000 0.898 28 L HN 0.063 nan 8.230 nan 0.000 0.433 29 A N 0.187 123.007 122.820 -0.000 0.000 1.883 29 A HA -0.284 4.023 4.320 -0.020 0.000 0.217 29 A C 2.384 179.972 177.584 0.006 0.000 1.186 29 A CA 2.165 54.205 52.037 0.005 0.000 0.624 29 A CB -0.512 18.490 19.000 0.003 0.000 0.822 29 A HN 0.329 nan 8.150 nan 0.000 0.444 30 K N -0.473 119.929 120.400 0.003 0.000 2.057 30 K HA -0.135 4.173 4.320 -0.020 0.000 0.207 30 K C 1.190 177.794 176.600 0.006 0.000 1.049 30 K CA 1.645 57.934 56.287 0.004 0.000 0.931 30 K CB -0.154 32.347 32.500 0.002 0.000 0.714 30 K HN 0.497 nan 8.250 nan 0.000 0.440 31 N N 0.656 119.360 118.700 0.006 0.000 2.336 31 N HA 0.024 4.751 4.740 -0.020 0.000 0.189 31 N C -0.589 174.932 175.510 0.017 0.000 1.113 31 N CA 0.239 53.295 53.050 0.010 0.000 0.858 31 N CB 0.429 38.919 38.487 0.005 0.000 0.970 31 N HN 0.154 nan 8.380 nan 0.000 0.471 32 R N -0.239 120.273 120.500 0.019 0.000 3.423 32 R HA -0.127 4.201 4.340 -0.020 0.000 0.271 32 R C -0.392 175.933 176.300 0.041 0.000 1.093 32 R CA 0.376 56.493 56.100 0.028 0.000 0.730 32 R CB -2.423 27.894 30.300 0.030 0.000 1.190 32 R HN 0.129 nan 8.270 nan 0.000 0.437 33 V N -5.199 114.736 119.914 0.034 0.000 3.074 33 V HA 0.902 5.010 4.120 -0.020 0.000 0.314 33 V C 0.992 177.100 176.094 0.023 0.000 1.117 33 V CA -0.112 62.218 62.300 0.051 0.000 1.014 33 V CB 2.186 34.030 31.823 0.036 0.000 1.057 33 V HN 0.080 nan 8.190 nan 0.000 0.438 34 G N 0.244 109.063 108.800 0.031 0.000 2.921 34 G HA2 0.377 4.325 3.960 -0.020 0.000 0.213 34 G HA3 0.377 4.325 3.960 -0.020 0.000 0.213 34 G C -0.200 174.567 174.900 -0.222 0.000 1.143 34 G CA 0.378 45.469 45.100 -0.016 0.000 0.764 34 G HN 0.690 nan 8.290 nan 0.000 0.542 35 L N 0.933 121.884 121.223 -0.453 0.000 2.410 35 L HA 0.836 5.164 4.340 -0.020 0.000 0.270 35 L C -0.557 176.176 176.870 -0.229 0.000 0.983 35 L CA -0.754 53.836 54.840 -0.416 0.000 0.822 35 L CB 2.063 43.698 42.059 -0.706 0.000 1.285 35 L HN 0.024 nan 8.230 nan 0.000 0.409 36 A N 4.397 127.133 122.820 -0.139 0.000 2.337 36 A HA 0.808 5.116 4.320 -0.020 0.000 0.329 36 A C -1.196 176.345 177.584 -0.072 0.000 1.146 36 A CA -0.592 51.393 52.037 -0.087 0.000 0.800 36 A CB 1.514 20.477 19.000 -0.060 0.000 1.220 36 A HN 0.478 nan 8.150 nan 0.000 0.472 37 V N 3.093 122.975 119.914 -0.054 0.000 2.427 37 V HA 0.323 4.431 4.120 -0.020 0.000 0.286 37 V C -0.062 176.013 176.094 -0.032 0.000 1.034 37 V CA -0.330 61.945 62.300 -0.042 0.000 0.893 37 V CB 1.114 32.916 31.823 -0.035 0.000 0.982 37 V HN 0.725 nan 8.190 nan 0.000 0.452 38 L N 5.131 126.337 121.223 -0.029 0.000 2.292 38 L HA 0.566 4.893 4.340 -0.020 0.000 0.284 38 L C 0.605 177.464 176.870 -0.020 0.000 1.065 38 L CA -0.148 54.679 54.840 -0.023 0.000 0.806 38 L CB 1.600 43.646 42.059 -0.021 0.000 1.175 38 L HN 0.828 nan 8.230 nan 0.000 0.431 39 T N -0.192 114.352 114.554 -0.017 0.000 2.940 39 T HA 0.721 5.058 4.350 -0.020 0.000 0.288 39 T C 0.044 174.737 174.700 -0.012 0.000 1.033 39 T CA -0.865 61.227 62.100 -0.014 0.000 1.033 39 T CB 1.939 70.799 68.868 -0.013 0.000 1.079 39 T HN 0.626 nan 8.240 nan 0.000 0.496 40 A N 1.481 124.294 122.820 -0.011 0.000 2.462 40 A HA 0.319 4.627 4.320 -0.020 0.000 0.243 40 A C 1.584 179.163 177.584 -0.008 0.000 1.076 40 A CA -0.522 51.509 52.037 -0.010 0.000 0.773 40 A CB -0.014 18.980 19.000 -0.009 0.000 1.010 40 A HN 0.958 nan 8.150 nan 0.000 0.493 41 R N 0.591 121.086 120.500 -0.008 0.000 2.127 41 R HA -0.143 4.184 4.340 -0.020 0.000 0.238 41 R C 0.839 177.135 176.300 -0.006 0.000 1.134 41 R CA 1.722 57.818 56.100 -0.007 0.000 0.975 41 R CB -0.066 30.230 30.300 -0.006 0.000 0.865 41 R HN 0.942 nan 8.270 nan 0.000 0.447 42 D N -1.199 119.197 120.400 -0.006 0.000 2.349 42 D HA -0.048 4.579 4.640 -0.020 0.000 0.215 42 D C -0.078 176.219 176.300 -0.005 0.000 1.016 42 D CA 0.262 54.258 54.000 -0.005 0.000 0.870 42 D CB 0.043 40.840 40.800 -0.005 0.000 0.917 42 D HN -0.043 nan 8.370 nan 0.000 0.524 43 N N 0.277 118.973 118.700 -0.006 0.000 2.752 43 N HA 0.137 4.865 4.740 -0.020 0.000 0.268 43 N C -2.595 172.911 175.510 -0.007 0.000 1.190 43 N CA -1.219 51.827 53.050 -0.006 0.000 0.897 43 N CB 2.058 40.541 38.487 -0.006 0.000 1.515 43 N HN -0.316 nan 8.380 nan 0.000 0.567 44 P HA 0.055 nan 4.420 nan 0.000 0.242 44 P C 0.457 177.752 177.300 -0.008 0.000 1.197 44 P CA 0.718 63.814 63.100 -0.008 0.000 0.765 44 P CB 0.387 32.083 31.700 -0.007 0.000 0.936 45 K N -0.777 119.619 120.400 -0.008 0.000 2.358 45 K HA 0.139 4.447 4.320 -0.020 0.000 0.197 45 K C 0.634 177.228 176.600 -0.009 0.000 1.025 45 K CA -0.135 56.148 56.287 -0.008 0.000 1.104 45 K CB 0.711 33.207 32.500 -0.007 0.000 0.855 45 K HN 0.151 nan 8.250 nan 0.000 0.531 46 R N 2.372 122.867 120.500 -0.010 0.000 2.265 46 R HA 0.221 4.549 4.340 -0.020 0.000 0.328 46 R C -2.656 173.636 176.300 -0.013 0.000 0.969 46 R CA -1.829 54.264 56.100 -0.010 0.000 0.832 46 R CB 1.046 31.340 30.300 -0.009 0.000 1.139 46 R HN -0.184 nan 8.270 nan 0.000 0.457 47 P HA 0.018 nan 4.420 nan 0.000 0.271 47 P C -0.209 177.080 177.300 -0.018 0.000 1.216 47 P CA -0.170 62.919 63.100 -0.017 0.000 0.771 47 P CB 1.419 33.107 31.700 -0.019 0.000 0.864 48 V N 1.522 121.425 119.914 -0.019 0.000 3.219 48 V HA 0.476 4.584 4.120 -0.020 0.000 0.240 48 V C 0.636 176.718 176.094 -0.021 0.000 1.222 48 V CA 1.252 63.541 62.300 -0.018 0.000 1.181 48 V CB 0.224 32.037 31.823 -0.015 0.000 0.941 48 V HN 0.724 nan 8.190 nan 0.000 0.471 49 A N -0.071 122.735 122.820 -0.023 0.000 2.599 49 A HA 0.771 5.078 4.320 -0.020 0.000 0.290 49 A C -1.440 176.126 177.584 -0.031 0.000 1.101 49 A CA 0.041 52.062 52.037 -0.026 0.000 0.674 49 A CB 1.909 20.895 19.000 -0.023 0.000 1.277 49 A HN 0.753 nan 8.150 nan 0.000 0.419 50 V N -1.700 118.193 119.914 -0.035 0.000 2.823 50 V HA 0.915 5.023 4.120 -0.020 0.000 0.312 50 V C -0.910 175.159 176.094 -0.041 0.000 1.072 50 V CA -0.769 61.505 62.300 -0.044 0.000 0.937 50 V CB 1.388 33.181 31.823 -0.051 0.000 1.013 50 V HN 0.982 nan 8.190 nan 0.000 0.430 51 V N 2.981 122.865 119.914 -0.050 0.000 2.483 51 V HA 0.628 4.736 4.120 -0.020 0.000 0.297 51 V C 0.225 176.283 176.094 -0.059 0.000 1.027 51 V CA -0.071 62.203 62.300 -0.043 0.000 0.855 51 V CB 1.536 33.338 31.823 -0.034 0.000 0.995 51 V HN 1.151 nan 8.190 nan 0.000 0.424 52 S N 2.143 117.816 115.700 -0.045 0.000 2.654 52 S HA 0.289 4.747 4.470 -0.020 0.000 0.283 52 S C 1.274 175.859 174.600 -0.024 0.000 1.180 52 S CA -0.159 58.014 58.200 -0.046 0.000 1.021 52 S CB 1.393 64.585 63.200 -0.012 0.000 1.018 52 S HN 0.957 nan 8.310 nan 0.000 0.532 53 E N 2.406 122.597 120.200 -0.016 0.000 2.209 53 E HA -0.248 4.089 4.350 -0.020 0.000 0.196 53 E C 1.750 178.356 176.600 0.009 0.000 0.993 53 E CA 0.974 57.374 56.400 0.001 0.000 0.819 53 E CB -0.201 29.507 29.700 0.013 0.000 0.745 53 E HN 0.488 nan 8.360 nan 0.000 0.477 54 R N 1.558 122.067 120.500 0.015 0.000 2.081 54 R HA -0.136 4.192 4.340 -0.020 0.000 0.235 54 R C 1.648 177.953 176.300 0.009 0.000 1.131 54 R CA 2.132 58.242 56.100 0.017 0.000 0.960 54 R CB -0.398 29.917 30.300 0.025 0.000 0.856 54 R HN 0.276 nan 8.270 nan 0.000 0.436 55 D N -0.169 120.232 120.400 0.003 0.000 2.117 55 D HA -0.119 4.509 4.640 -0.020 0.000 0.198 55 D C 1.975 178.274 176.300 -0.002 0.000 0.982 55 D CA 1.467 55.467 54.000 -0.001 0.000 0.828 55 D CB -0.093 40.703 40.800 -0.007 0.000 0.967 55 D HN 0.319 nan 8.370 nan 0.000 0.464 56 I N 0.573 121.141 120.570 -0.003 0.000 2.252 56 I HA -0.221 3.937 4.170 -0.020 0.000 0.245 56 I C 2.412 178.530 176.117 0.001 0.000 1.102 56 I CA 0.320 61.618 61.300 -0.002 0.000 1.385 56 I CB -0.094 37.903 38.000 -0.004 0.000 1.064 56 I HN -0.035 nan 8.210 nan 0.000 0.414 57 L N 0.986 122.212 121.223 0.004 0.000 2.013 57 L HA -0.240 4.088 4.340 -0.020 0.000 0.212 57 L C 2.638 179.511 176.870 0.005 0.000 1.073 57 L CA 1.912 56.756 54.840 0.006 0.000 0.753 57 L CB -0.560 41.505 42.059 0.009 0.000 0.890 57 L HN 0.071 nan 8.230 nan 0.000 0.432 58 R N -0.999 119.504 120.500 0.005 0.000 2.081 58 R HA -0.144 4.183 4.340 -0.020 0.000 0.235 58 R C 2.237 178.539 176.300 0.002 0.000 1.131 58 R CA 1.291 57.393 56.100 0.004 0.000 0.960 58 R CB -0.551 29.752 30.300 0.004 0.000 0.856 58 R HN 0.570 nan 8.270 nan 0.000 0.436 59 A N 0.359 123.179 122.820 0.001 0.000 1.908 59 A HA -0.137 4.171 4.320 -0.020 0.000 0.218 59 A C 2.286 179.870 177.584 0.001 0.000 1.181 59 A CA 1.517 53.554 52.037 0.000 0.000 0.627 59 A CB -0.525 18.474 19.000 -0.001 0.000 0.818 59 A HN 0.148 nan 8.150 nan 0.000 0.445 60 V N -0.138 119.777 119.914 0.001 0.000 2.295 60 V HA -0.263 3.845 4.120 -0.020 0.000 0.246 60 V C 3.076 179.171 176.094 0.002 0.000 1.049 60 V CA 1.972 64.273 62.300 0.002 0.000 1.024 60 V CB -1.353 30.471 31.823 0.003 0.000 0.648 60 V HN 0.626 nan 8.190 nan 0.000 0.447 61 A N -0.661 122.161 122.820 0.003 0.000 1.917 61 A HA -0.308 4.000 4.320 -0.020 0.000 0.219 61 A C 2.070 179.656 177.584 0.003 0.000 1.182 61 A CA 2.086 54.125 52.037 0.003 0.000 0.633 61 A CB -0.491 18.512 19.000 0.004 0.000 0.819 61 A HN 0.670 nan 8.150 nan 0.000 0.448 62 Q N -1.577 118.224 119.800 0.002 0.000 2.365 62 Q HA 0.187 4.515 4.340 -0.020 0.000 0.203 62 Q C -0.288 175.712 176.000 0.001 0.000 0.929 62 Q CA -0.171 55.633 55.803 0.002 0.000 0.948 62 Q CB 0.207 28.946 28.738 0.001 0.000 1.043 62 Q HN 0.561 nan 8.270 nan 0.000 0.505 63 R N 0.572 121.072 120.500 0.001 0.000 3.416 63 R HA -0.191 4.137 4.340 -0.020 0.000 0.263 63 R C -0.658 175.642 176.300 0.000 0.000 1.053 63 R CA 0.175 56.275 56.100 0.001 0.000 0.705 63 R CB -2.214 28.086 30.300 0.001 0.000 1.124 63 R HN 0.310 nan 8.270 nan 0.000 0.444 64 L N 0.256 121.478 121.223 -0.000 0.000 2.464 64 L HA 0.104 4.432 4.340 -0.020 0.000 0.264 64 L C 1.074 177.943 176.870 -0.001 0.000 1.199 64 L CA -0.301 54.539 54.840 -0.001 0.000 0.818 64 L CB 0.247 42.305 42.059 -0.001 0.000 1.102 64 L HN 0.030 nan 8.230 nan 0.000 0.473 65 D N 1.822 122.221 120.400 -0.001 0.000 2.346 65 D HA 0.070 4.698 4.640 -0.020 0.000 0.260 65 D C 0.801 177.099 176.300 -0.002 0.000 1.252 65 D CA 0.179 54.178 54.000 -0.002 0.000 0.895 65 D CB 0.859 41.658 40.800 -0.002 0.000 1.097 65 D HN 0.341 nan 8.370 nan 0.000 0.489 66 L N 2.642 123.864 121.223 -0.002 0.000 2.552 66 L HA 0.025 4.353 4.340 -0.020 0.000 0.227 66 L C 1.124 177.992 176.870 -0.003 0.000 1.146 66 L CA 0.354 55.193 54.840 -0.003 0.000 0.858 66 L CB 0.039 42.097 42.059 -0.002 0.000 0.969 66 L HN 0.294 nan 8.230 nan 0.000 0.451 67 D N 0.421 120.819 120.400 -0.003 0.000 2.339 67 D HA 0.085 4.713 4.640 -0.020 0.000 0.217 67 D C 1.211 177.509 176.300 -0.004 0.000 1.050 67 D CA 0.239 54.237 54.000 -0.003 0.000 0.856 67 D CB 0.431 41.229 40.800 -0.003 0.000 0.922 67 D HN 0.238 nan 8.370 nan 0.000 0.518 68 G N 1.895 110.693 108.800 -0.004 0.000 2.616 68 G HA2 0.280 4.228 3.960 -0.020 0.000 0.268 68 G HA3 0.280 4.228 3.960 -0.020 0.000 0.268 68 G C -2.421 172.476 174.900 -0.005 0.000 1.213 68 G CA -0.834 44.264 45.100 -0.004 0.000 0.926 68 G HN -0.080 nan 8.290 nan 0.000 0.523 69 P HA 0.182 nan 4.420 nan 0.000 0.271 69 P C 0.381 177.676 177.300 -0.007 0.000 1.216 69 P CA 0.203 63.299 63.100 -0.006 0.000 0.776 69 P CB 1.525 33.221 31.700 -0.006 0.000 0.881 70 A N 3.043 125.857 122.820 -0.009 0.000 2.016 70 A HA -0.129 4.179 4.320 -0.020 0.000 0.217 70 A C 2.075 179.652 177.584 -0.011 0.000 1.162 70 A CA 1.129 53.160 52.037 -0.011 0.000 0.662 70 A CB -1.030 17.962 19.000 -0.013 0.000 0.812 70 A HN 0.466 nan 8.150 nan 0.000 0.450 71 M N 0.729 120.322 119.600 -0.011 0.000 2.106 71 M HA -0.069 4.399 4.480 -0.020 0.000 0.259 71 M C -1.043 175.251 176.300 -0.010 0.000 1.068 71 M CA 1.779 57.073 55.300 -0.011 0.000 1.100 71 M CB -1.260 31.333 32.600 -0.010 0.000 1.351 71 M HN 0.150 nan 8.290 nan 0.000 0.404 72 P HA -0.090 nan 4.420 nan 0.000 0.219 72 P C 1.325 178.621 177.300 -0.007 0.000 1.146 72 P CA 1.381 64.477 63.100 -0.007 0.000 0.808 72 P CB -0.654 31.043 31.700 -0.006 0.000 0.779 73 I N -5.538 115.027 120.570 -0.008 0.000 3.793 73 I HA 0.362 4.520 4.170 -0.020 0.000 0.315 73 I C 0.797 176.907 176.117 -0.011 0.000 1.275 73 I CA -0.432 60.864 61.300 -0.008 0.000 1.214 73 I CB -0.289 37.707 38.000 -0.007 0.000 1.018 73 I HN -0.257 nan 8.210 nan 0.000 0.439 74 A N 1.576 124.388 122.820 -0.013 0.000 2.272 74 A HA 0.573 4.881 4.320 -0.020 0.000 0.275 74 A C -0.260 177.314 177.584 -0.017 0.000 1.096 74 A CA -0.469 51.557 52.037 -0.017 0.000 0.822 74 A CB 0.359 19.348 19.000 -0.019 0.000 1.088 74 A HN 0.479 nan 8.150 nan 0.000 0.495 75 N N -0.710 117.978 118.700 -0.021 0.000 2.405 75 N HA 0.316 5.044 4.740 -0.020 0.000 0.285 75 N C -0.915 174.578 175.510 -0.029 0.000 1.262 75 N CA -0.488 52.548 53.050 -0.022 0.000 0.773 75 N CB 1.933 40.407 38.487 -0.021 0.000 1.490 75 N HN 0.563 nan 8.380 nan 0.000 0.486 76 S N 0.934 116.615 115.700 -0.032 0.000 2.549 76 S HA 0.254 4.711 4.470 -0.020 0.000 0.283 76 S C -2.310 172.259 174.600 -0.051 0.000 1.320 76 S CA -0.753 57.424 58.200 -0.038 0.000 1.058 76 S CB -0.064 63.113 63.200 -0.038 0.000 0.882 76 S HN 0.220 nan 8.310 nan 0.000 0.498 77 P HA 0.288 nan 4.420 nan 0.000 0.275 77 P C -0.816 176.439 177.300 -0.076 0.000 1.228 77 P CA -0.461 62.608 63.100 -0.053 0.000 0.786 77 P CB 0.314 31.990 31.700 -0.040 0.000 0.927 78 I N 2.527 123.043 120.570 -0.091 0.000 2.336 78 I HA 0.281 4.439 4.170 -0.020 0.000 0.292 78 I C 0.818 176.899 176.117 -0.060 0.000 0.991 78 I CA -0.045 61.179 61.300 -0.126 0.000 1.227 78 I CB 0.907 38.779 38.000 -0.213 0.000 1.366 78 I HN 0.412 nan 8.210 nan 0.000 0.466 79 T N 4.117 118.644 114.554 -0.045 0.000 2.907 79 T HA 0.833 5.170 4.350 -0.020 0.000 0.292 79 T C -0.352 174.341 174.700 -0.011 0.000 1.043 79 T CA -0.678 61.409 62.100 -0.022 0.000 1.003 79 T CB 2.231 71.086 68.868 -0.022 0.000 1.084 79 T HN 0.420 nan 8.240 nan 0.000 0.483 80 V N 0.166 120.074 119.914 -0.010 0.000 3.102 80 V HA 0.761 4.869 4.120 -0.020 0.000 0.312 80 V C -0.555 175.528 176.094 -0.018 0.000 1.135 80 V CA -1.491 60.800 62.300 -0.015 0.000 1.022 80 V CB 1.383 33.192 31.823 -0.022 0.000 1.056 80 V HN 1.035 nan 8.190 nan 0.000 0.436 81 L N 2.329 123.538 121.223 -0.022 0.000 2.395 81 L HA 0.358 4.686 4.340 -0.020 0.000 0.269 81 L C 1.543 178.400 176.870 -0.021 0.000 1.133 81 L CA -0.337 54.492 54.840 -0.020 0.000 0.812 81 L CB 0.899 42.946 42.059 -0.019 0.000 1.125 81 L HN 0.984 nan 8.230 nan 0.000 0.452 82 D N -0.551 119.840 120.400 -0.015 0.000 2.221 82 D HA -0.171 4.457 4.640 -0.020 0.000 0.204 82 D C 1.441 177.731 176.300 -0.016 0.000 0.982 82 D CA 1.386 55.378 54.000 -0.014 0.000 0.857 82 D CB -0.296 40.499 40.800 -0.009 0.000 0.934 82 D HN 0.516 nan 8.370 nan 0.000 0.475 83 T N 0.310 114.854 114.554 -0.017 0.000 3.067 83 T HA -0.029 4.309 4.350 -0.020 0.000 0.261 83 T C 0.173 174.856 174.700 -0.028 0.000 1.110 83 T CA 0.103 62.192 62.100 -0.017 0.000 1.113 83 T CB -0.117 68.743 68.868 -0.012 0.000 0.917 83 T HN 0.151 nan 8.240 nan 0.000 0.499 84 D N 2.404 122.779 120.400 -0.042 0.000 2.372 84 D HA 0.183 4.811 4.640 -0.020 0.000 0.243 84 D C -2.382 173.860 176.300 -0.097 0.000 1.121 84 D CA -1.779 52.177 54.000 -0.074 0.000 0.898 84 D CB 0.839 41.587 40.800 -0.088 0.000 1.202 84 D HN 0.099 nan 8.370 nan 0.000 0.428 85 P HA -0.013 nan 4.420 nan 0.000 0.269 85 P C 1.068 178.241 177.300 -0.213 0.000 1.209 85 P CA -0.332 62.677 63.100 -0.151 0.000 0.776 85 P CB 0.732 32.335 31.700 -0.161 0.000 0.876 86 V N 2.329 122.190 119.914 -0.088 0.000 2.568 86 V HA -0.266 3.842 4.120 -0.020 0.000 0.253 86 V C 2.333 178.393 176.094 -0.057 0.000 1.072 86 V CA 2.067 64.331 62.300 -0.060 0.000 1.084 86 V CB -1.748 30.068 31.823 -0.011 0.000 0.676 86 V HN 0.757 nan 8.190 nan 0.000 0.469 87 H N -0.898 118.166 119.070 -0.009 0.000 2.421 87 H HA -0.092 4.461 4.556 -0.005 0.000 0.298 87 H C 2.173 177.496 175.328 -0.008 0.000 1.087 87 H CA 1.808 57.849 56.048 -0.011 0.000 1.330 87 H CB -0.579 29.177 29.762 -0.010 0.000 1.388 87 H HN 0.354 nan 8.280 nan 0.000 0.526 88 V N 1.852 121.510 119.914 -0.427 0.000 2.358 88 V HA -0.210 3.898 4.120 -0.020 0.000 0.246 88 V C 3.209 179.257 176.094 -0.078 0.000 1.047 88 V CA 1.517 63.688 62.300 -0.215 0.000 1.035 88 V CB -1.027 30.640 31.823 -0.259 0.000 0.658 88 V HN 0.665 nan 8.190 nan 0.000 0.452 89 A N 0.096 122.869 122.820 -0.079 0.000 1.902 89 A HA -0.138 4.170 4.320 -0.020 0.000 0.217 89 A C 2.428 180.005 177.584 -0.013 0.000 1.181 89 A CA 2.130 54.147 52.037 -0.033 0.000 0.623 89 A CB -0.806 18.173 19.000 -0.036 0.000 0.818 89 A HN 0.566 nan 8.150 nan 0.000 0.443 90 A N -0.314 122.499 122.820 -0.011 0.000 1.933 90 A HA -0.166 4.142 4.320 -0.020 0.000 0.218 90 A C 1.899 179.487 177.584 0.006 0.000 1.175 90 A CA 1.728 53.762 52.037 -0.005 0.000 0.628 90 A CB -0.514 18.490 19.000 0.007 0.000 0.814 90 A HN 0.639 nan 8.150 nan 0.000 0.444 91 E N -0.118 120.095 120.200 0.022 0.000 2.077 91 E HA -0.171 4.167 4.350 -0.020 0.000 0.193 91 E C 2.052 178.654 176.600 0.004 0.000 0.989 91 E CA 1.390 57.801 56.400 0.018 0.000 0.800 91 E CB -0.100 29.625 29.700 0.041 0.000 0.746 91 E HN 0.561 nan 8.360 nan 0.000 0.452 92 K N 0.126 120.549 120.400 0.038 0.000 2.097 92 K HA -0.053 4.254 4.320 -0.020 0.000 0.205 92 K C 2.188 178.873 176.600 0.141 0.000 1.050 92 K CA 0.997 57.359 56.287 0.124 0.000 0.938 92 K CB -0.092 32.510 32.500 0.170 0.000 0.718 92 K HN 0.164 nan 8.250 nan 0.000 0.442 93 M N 0.302 119.943 119.600 0.068 0.000 2.086 93 M HA -0.187 4.280 4.480 -0.020 0.000 0.261 93 M C 2.484 178.800 176.300 0.026 0.000 1.067 93 M CA 1.605 56.931 55.300 0.044 0.000 1.116 93 M CB -0.274 32.321 32.600 -0.008 0.000 1.348 93 M HN 0.108 nan 8.290 nan 0.000 0.407 94 R N 0.419 120.918 120.500 -0.002 0.000 2.062 94 R HA -0.086 4.242 4.340 -0.020 0.000 0.229 94 R C 2.144 178.421 176.300 -0.039 0.000 1.128 94 R CA 1.406 57.495 56.100 -0.019 0.000 0.960 94 R CB -0.003 30.283 30.300 -0.024 0.000 0.855 94 R HN 0.281 nan 8.270 nan 0.000 0.432 95 R N -0.931 119.518 120.500 -0.084 0.000 2.148 95 R HA -0.037 4.291 4.340 -0.020 0.000 0.223 95 R C 1.552 177.696 176.300 -0.260 0.000 1.088 95 R CA 0.936 56.926 56.100 -0.184 0.000 0.985 95 R CB -0.058 30.092 30.300 -0.251 0.000 0.880 95 R HN 0.403 nan 8.270 nan 0.000 0.451 96 H N -0.442 118.628 119.070 -0.001 0.000 2.551 96 H HA 0.085 4.630 4.556 -0.018 0.000 0.271 96 H C 0.130 175.459 175.328 0.002 0.000 0.984 96 H CA -0.044 56.005 56.048 0.002 0.000 1.164 96 H CB 0.106 29.870 29.762 0.004 0.000 1.437 96 H HN 0.095 nan 8.280 nan 0.000 0.550 97 N N 1.246 119.990 118.700 0.073 0.000 2.714 97 N HA -0.175 4.553 4.740 -0.020 0.000 0.253 97 N C -0.579 174.964 175.510 0.055 0.000 1.024 97 N CA 0.558 53.635 53.050 0.045 0.000 0.726 97 N CB -1.659 36.847 38.487 0.032 0.000 0.908 97 N HN 0.600 nan 8.380 nan 0.000 0.542 98 I N -3.582 117.024 120.570 0.061 0.000 2.934 98 I HA 0.537 4.695 4.170 -0.020 0.000 0.306 98 I C 0.680 176.806 176.117 0.016 0.000 1.110 98 I CA -1.193 60.141 61.300 0.057 0.000 1.019 98 I CB 2.044 40.090 38.000 0.077 0.000 1.227 98 I HN -0.096 nan 8.210 nan 0.000 0.434 99 R N 0.646 121.148 120.500 0.003 0.000 2.393 99 R HA 0.331 4.658 4.340 -0.020 0.000 0.244 99 R C -0.813 175.240 176.300 -0.413 0.000 0.920 99 R CA -0.105 55.896 56.100 -0.166 0.000 1.076 99 R CB 0.048 30.241 30.300 -0.177 0.000 1.119 99 R HN 0.672 nan 8.270 nan 0.000 0.524 100 H N -1.399 117.667 119.070 -0.007 0.000 2.980 100 H HA 0.422 4.967 4.556 -0.019 0.000 0.367 100 H C -1.080 174.242 175.328 -0.010 0.000 1.206 100 H CA -1.013 55.029 56.048 -0.011 0.000 1.126 100 H CB 2.086 31.841 29.762 -0.011 0.000 1.838 100 H HN -0.132 nan 8.280 nan 0.000 0.552 101 V N -0.600 119.384 119.914 0.117 0.000 2.876 101 V HA 0.641 4.749 4.120 -0.020 0.000 0.312 101 V C -0.635 175.487 176.094 0.047 0.000 1.085 101 V CA -1.004 61.331 62.300 0.059 0.000 0.945 101 V CB 1.801 33.641 31.823 0.029 0.000 1.017 101 V HN 0.501 nan 8.190 nan 0.000 0.428 102 V N 3.486 123.411 119.914 0.017 0.000 2.432 102 V HA 0.381 4.489 4.120 -0.020 0.000 0.275 102 V C 0.149 176.243 176.094 -0.001 0.000 1.043 102 V CA -0.333 61.969 62.300 0.004 0.000 0.925 102 V CB 1.481 33.297 31.823 -0.012 0.000 0.985 102 V HN 0.747 nan 8.190 nan 0.000 0.466 103 V N 6.690 126.604 119.914 0.000 0.000 2.364 103 V HA 0.458 4.566 4.120 -0.020 0.000 0.272 103 V C 0.084 176.174 176.094 -0.007 0.000 1.036 103 V CA -0.328 61.969 62.300 -0.004 0.000 0.880 103 V CB 1.364 33.186 31.823 -0.002 0.000 0.991 103 V HN 0.740 nan 8.190 nan 0.000 0.460 104 V N 2.519 122.427 119.914 -0.009 0.000 3.019 104 V HA 0.789 4.897 4.120 -0.020 0.000 0.317 104 V C -0.220 175.869 176.094 -0.009 0.000 1.094 104 V CA -0.968 61.327 62.300 -0.009 0.000 1.000 104 V CB 2.069 33.886 31.823 -0.011 0.000 1.060 104 V HN 0.839 nan 8.190 nan 0.000 0.443 105 N N 0.937 119.632 118.700 -0.008 0.000 2.448 105 N HA 0.272 4.999 4.740 -0.020 0.000 0.274 105 N C 0.755 176.261 175.510 -0.007 0.000 1.239 105 N CA -0.271 52.774 53.050 -0.007 0.000 0.982 105 N CB 0.600 39.084 38.487 -0.006 0.000 1.199 105 N HN 0.852 nan 8.380 nan 0.000 0.576 106 K N -0.807 119.590 120.400 -0.006 0.000 2.160 106 K HA -0.110 4.198 4.320 -0.020 0.000 0.206 106 K C 0.271 176.868 176.600 -0.005 0.000 1.047 106 K CA 1.478 57.762 56.287 -0.005 0.000 0.930 106 K CB -0.168 32.330 32.500 -0.004 0.000 0.720 106 K HN 0.483 nan 8.250 nan 0.000 0.450 107 N N -0.434 118.263 118.700 -0.005 0.000 2.322 107 N HA 0.048 4.776 4.740 -0.020 0.000 0.194 107 N C 0.548 176.055 175.510 -0.006 0.000 1.126 107 N CA 0.947 53.994 53.050 -0.005 0.000 0.845 107 N CB 1.048 39.533 38.487 -0.004 0.000 0.976 107 N HN 0.467 nan 8.380 nan 0.000 0.475 108 G N 0.931 109.727 108.800 -0.007 0.000 2.143 108 G HA2 -0.265 3.683 3.960 -0.020 0.000 0.249 108 G HA3 -0.265 3.683 3.960 -0.020 0.000 0.249 108 G C -0.146 174.749 174.900 -0.008 0.000 0.981 108 G CA -0.088 45.008 45.100 -0.008 0.000 0.665 108 G HN 0.389 nan 8.290 nan 0.000 0.528 109 E N -0.499 119.696 120.200 -0.007 0.000 2.313 109 E HA 0.460 4.798 4.350 -0.020 0.000 0.272 109 E C 0.243 176.838 176.600 -0.008 0.000 1.038 109 E CA -0.997 55.398 56.400 -0.007 0.000 0.863 109 E CB 1.578 31.274 29.700 -0.006 0.000 1.060 109 E HN 0.206 nan 8.360 nan 0.000 0.402 110 L N 3.698 124.916 121.223 -0.009 0.000 2.477 110 L HA -0.046 4.281 4.340 -0.020 0.000 0.272 110 L C 0.271 177.137 176.870 -0.007 0.000 1.157 110 L CA 0.592 55.427 54.840 -0.009 0.000 0.889 110 L CB 0.748 42.801 42.059 -0.011 0.000 1.158 110 L HN 0.455 nan 8.230 nan 0.000 0.473 111 V N 4.460 124.370 119.914 -0.006 0.000 2.788 111 V HA 0.567 4.675 4.120 -0.020 0.000 0.241 111 V C 1.049 177.142 176.094 -0.002 0.000 1.083 111 V CA 0.829 63.127 62.300 -0.004 0.000 1.103 111 V CB -0.144 31.676 31.823 -0.004 0.000 0.800 111 V HN 0.987 nan 8.190 nan 0.000 0.476 112 G N -0.963 107.837 108.800 -0.001 0.000 2.430 112 G HA2 0.495 4.443 3.960 -0.020 0.000 0.300 112 G HA3 0.495 4.443 3.960 -0.020 0.000 0.300 112 G C -2.181 172.723 174.900 0.007 0.000 1.330 112 G CA -0.256 44.846 45.100 0.004 0.000 0.813 112 G HN -0.071 nan 8.290 nan 0.000 0.487 113 V N 0.257 120.182 119.914 0.018 0.000 2.588 113 V HA 0.637 4.745 4.120 -0.020 0.000 0.304 113 V C -0.856 175.279 176.094 0.068 0.000 1.042 113 V CA -0.695 61.628 62.300 0.039 0.000 0.877 113 V CB 1.570 33.408 31.823 0.025 0.000 0.996 113 V HN 0.712 nan 8.190 nan 0.000 0.425 114 L N 3.808 125.075 121.223 0.073 0.000 2.295 114 L HA 0.671 4.999 4.340 -0.020 0.000 0.285 114 L C 0.278 177.183 176.870 0.058 0.000 1.035 114 L CA 0.626 55.496 54.840 0.050 0.000 0.806 114 L CB 1.880 43.947 42.059 0.012 0.000 1.214 114 L HN 0.741 nan 8.230 nan 0.000 0.426 115 S N 2.924 118.623 115.700 -0.002 0.000 2.608 115 S HA 0.292 4.750 4.470 -0.020 0.000 0.291 115 S C 1.157 175.637 174.600 -0.201 0.000 1.146 115 S CA -0.574 57.515 58.200 -0.186 0.000 1.043 115 S CB 0.806 63.933 63.200 -0.123 0.000 1.037 115 S HN 0.620 nan 8.310 nan 0.000 0.520 116 I N 4.043 124.446 120.570 -0.277 0.000 2.335 116 I HA -0.064 4.093 4.170 -0.020 0.000 0.251 116 I C 2.415 178.357 176.117 -0.290 0.000 1.129 116 I CA 1.474 62.635 61.300 -0.233 0.000 1.402 116 I CB -0.413 37.458 38.000 -0.215 0.000 1.069 116 I HN 0.782 nan 8.210 nan 0.000 0.424 117 R N 0.314 120.649 120.500 -0.275 0.000 2.105 117 R HA -0.181 4.147 4.340 -0.020 0.000 0.239 117 R C 1.583 177.748 176.300 -0.225 0.000 1.135 117 R CA 1.806 57.728 56.100 -0.297 0.000 0.967 117 R CB -0.338 29.926 30.300 -0.061 0.000 0.861 117 R HN 0.438 nan 8.270 nan 0.000 0.442 118 D N 0.133 120.459 120.400 -0.124 0.000 2.269 118 D HA -0.107 4.521 4.640 -0.020 0.000 0.208 118 D C 1.746 177.997 176.300 -0.081 0.000 0.963 118 D CA 0.886 54.851 54.000 -0.059 0.000 0.864 118 D CB 0.135 40.918 40.800 -0.028 0.000 0.936 118 D HN 0.329 nan 8.370 nan 0.000 0.505 119 L N -0.578 120.559 121.223 -0.142 0.000 2.408 119 L HA 0.111 4.439 4.340 -0.020 0.000 0.215 119 L C 2.279 179.058 176.870 -0.152 0.000 1.081 119 L CA 0.114 54.885 54.840 -0.116 0.000 0.840 119 L CB 0.167 42.165 42.059 -0.102 0.000 1.002 119 L HN 0.060 nan 8.230 nan 0.000 0.468 120 C N -0.566 118.545 119.300 -0.316 0.000 2.563 120 C HA 0.089 4.537 4.460 -0.020 0.000 0.268 120 C C 2.355 177.205 174.990 -0.234 0.000 1.365 120 C CA 0.011 58.811 59.018 -0.364 0.000 1.754 120 C CB -0.608 26.770 27.740 -0.603 0.000 1.932 120 C HN 0.424 nan 8.230 nan 0.000 0.536 121 F N 0.769 120.716 119.950 -0.005 0.000 2.559 121 F HA 0.313 4.828 4.527 -0.019 0.000 0.286 121 F C 1.248 177.048 175.800 -0.001 0.000 1.108 121 F CA -0.023 57.975 58.000 -0.003 0.000 1.436 121 F CB -0.697 38.301 39.000 -0.003 0.000 1.130 121 F HN 0.123 nan 8.300 nan 0.000 0.584 122 E N 1.038 121.332 120.200 0.157 0.000 2.316 122 E HA 0.095 4.433 4.350 -0.020 0.000 0.275 122 E C 1.199 177.837 176.600 0.065 0.000 1.029 122 E CA -0.196 56.260 56.400 0.092 0.000 0.871 122 E CB 1.182 30.919 29.700 0.062 0.000 1.022 122 E HN 0.089 nan 8.360 nan 0.000 0.418 123 R N 3.560 124.092 120.500 0.054 0.000 2.091 123 R HA -0.211 4.117 4.340 -0.020 0.000 0.238 123 R C 1.816 178.133 176.300 0.028 0.000 1.136 123 R CA 1.919 58.043 56.100 0.039 0.000 0.959 123 R CB -0.184 30.135 30.300 0.031 0.000 0.856 123 R HN 0.615 nan 8.270 nan 0.000 0.437 124 A N 0.875 123.711 122.820 0.026 0.000 1.930 124 A HA -0.081 4.226 4.320 -0.020 0.000 0.217 124 A C 2.169 179.764 177.584 0.019 0.000 1.175 124 A CA 1.488 53.537 52.037 0.020 0.000 0.627 124 A CB -0.441 18.570 19.000 0.020 0.000 0.815 124 A HN 0.404 nan 8.150 nan 0.000 0.443 125 I N -0.655 119.927 120.570 0.020 0.000 2.233 125 I HA -0.198 3.959 4.170 -0.020 0.000 0.243 125 I C 2.390 178.513 176.117 0.010 0.000 1.093 125 I CA 0.824 62.132 61.300 0.014 0.000 1.380 125 I CB -0.428 37.576 38.000 0.006 0.000 1.067 125 I HN 0.257 nan 8.210 nan 0.000 0.413 126 L N 0.495 121.725 121.223 0.011 0.000 2.013 126 L HA -0.263 4.065 4.340 -0.020 0.000 0.212 126 L C 2.614 179.489 176.870 0.009 0.000 1.073 126 L CA 1.645 56.490 54.840 0.008 0.000 0.753 126 L CB -0.482 41.590 42.059 0.022 0.000 0.890 126 L HN 0.277 nan 8.230 nan 0.000 0.432 127 L N -0.664 120.566 121.223 0.012 0.000 2.093 127 L HA -0.232 4.095 4.340 -0.020 0.000 0.208 127 L C 2.584 179.457 176.870 0.005 0.000 1.085 127 L CA 1.244 56.089 54.840 0.008 0.000 0.755 127 L CB -0.399 41.665 42.059 0.009 0.000 0.904 127 L HN 0.334 nan 8.230 nan 0.000 0.435 128 E N 0.594 120.800 120.200 0.011 0.000 2.051 128 E HA -0.227 4.111 4.350 -0.020 0.000 0.192 128 E C 2.300 178.908 176.600 0.013 0.000 0.991 128 E CA 1.185 57.594 56.400 0.014 0.000 0.799 128 E CB -0.044 29.672 29.700 0.028 0.000 0.748 128 E HN 0.434 nan 8.360 nan 0.000 0.449 129 L N 0.173 121.407 121.223 0.017 0.000 2.201 129 L HA -0.059 4.268 4.340 -0.020 0.000 0.212 129 L C 2.544 179.413 176.870 -0.002 0.000 1.105 129 L CA 0.735 55.586 54.840 0.017 0.000 0.775 129 L CB -0.367 41.698 42.059 0.011 0.000 0.913 129 L HN 0.223 nan 8.230 nan 0.000 0.440 130 A N -0.370 122.448 122.820 -0.004 0.000 2.066 130 A HA -0.045 4.263 4.320 -0.020 0.000 0.218 130 A C 1.389 178.963 177.584 -0.016 0.000 1.157 130 A CA 1.471 53.503 52.037 -0.008 0.000 0.670 130 A CB -0.573 18.425 19.000 -0.003 0.000 0.804 130 A HN 0.484 nan 8.150 nan 0.000 0.453 131 T N 0.000 114.541 114.554 -0.022 0.000 3.816 131 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 131 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 131 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658