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 2o23_1_A DATA FIRST_RESID 6 DATA SEQUENCE RSVKGLVAVI TGGASGLGLA TAERLVGQGA SAVLLDLPNS GGEAQAKKLG DATA SEQUENCE NNCVFAPADV TSEKDVQTAL ALAKGKFGRV DVAVNCAGIA VASKTYNLKK DATA SEQUENCE GQTHTLEDFQ RVLDVNLMGT FNVIRLVAGE MGQNEPDQGG QRGVIINTAS DATA SEQUENCE VAAFEGQVGQ AAYSASKGGI VGMTLPIARD LAPIGIRVMT IAPGLFGTPX DATA SEQUENCE XXXXXXXXXN FLASQVPFPS RLGDPAEYAH LVQAIIENPF LNGEVIRLDG DATA SEQUENCE AIRMQPGS 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.289 176.300 -0.019 0.000 0.893 6 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 6 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 7 S N -0.555 115.133 115.700 -0.020 0.000 2.648 7 S HA 0.579 5.055 4.470 0.009 0.000 0.305 7 S C 1.060 175.642 174.600 -0.029 0.000 1.094 7 S CA 0.256 58.442 58.200 -0.024 0.000 0.983 7 S CB 1.705 64.894 63.200 -0.019 0.000 1.101 7 S HN 2.116 nan 8.310 nan 0.000 0.514 8 V N -0.452 119.441 119.914 -0.035 0.000 3.541 8 V HA 0.357 4.483 4.120 0.009 0.000 0.267 8 V C 0.841 176.909 176.094 -0.044 0.000 1.213 8 V CA 0.232 62.506 62.300 -0.042 0.000 1.149 8 V CB -1.318 30.476 31.823 -0.048 0.000 0.822 8 V HN 0.872 nan 8.190 nan 0.000 0.462 9 K N 1.315 121.694 120.400 -0.036 0.000 2.472 9 K HA 0.350 4.675 4.320 0.009 0.000 0.280 9 K C 1.338 177.913 176.600 -0.041 0.000 1.028 9 K CA 1.105 57.370 56.287 -0.036 0.000 1.045 9 K CB 0.028 32.513 32.500 -0.025 0.000 0.902 9 K HN 0.721 nan 8.250 nan 0.000 0.478 10 G N 3.270 112.037 108.800 -0.055 0.000 2.225 10 G HA2 -0.273 3.692 3.960 0.009 0.000 0.254 10 G HA3 -0.273 3.692 3.960 0.009 0.000 0.254 10 G C 0.150 175.006 174.900 -0.073 0.000 0.988 10 G CA 0.202 45.267 45.100 -0.057 0.000 0.625 10 G HN 0.524 nan 8.290 nan 0.000 0.527 11 L N 0.843 122.021 121.223 -0.076 0.000 2.439 11 L HA 0.495 4.840 4.340 0.009 0.000 0.269 11 L C 0.661 177.454 176.870 -0.129 0.000 1.179 11 L CA -0.614 54.178 54.840 -0.080 0.000 0.828 11 L CB 1.278 43.299 42.059 -0.063 0.000 1.106 11 L HN -0.036 nan 8.230 nan 0.000 0.467 12 V N 2.151 121.995 119.914 -0.117 0.000 2.370 12 V HA 0.561 4.686 4.120 0.009 0.000 0.283 12 V C 0.244 176.285 176.094 -0.089 0.000 1.023 12 V CA -0.518 61.685 62.300 -0.162 0.000 0.857 12 V CB 1.286 33.049 31.823 -0.100 0.000 0.985 12 V HN 0.846 nan 8.190 nan 0.000 0.443 13 A N 4.936 127.699 122.820 -0.095 0.000 2.318 13 A HA 0.818 5.143 4.320 0.009 0.000 0.324 13 A C -0.666 176.915 177.584 -0.006 0.000 1.170 13 A CA -0.539 51.473 52.037 -0.042 0.000 0.810 13 A CB 1.454 20.429 19.000 -0.041 0.000 1.198 13 A HN 0.624 nan 8.150 nan 0.000 0.484 14 V N 3.953 123.873 119.914 0.010 0.000 2.383 14 V HA 0.352 4.477 4.120 0.009 0.000 0.275 14 V C -0.297 175.812 176.094 0.026 0.000 1.036 14 V CA 0.016 62.333 62.300 0.028 0.000 0.889 14 V CB 0.882 32.718 31.823 0.022 0.000 0.985 14 V HN 0.699 nan 8.190 nan 0.000 0.459 15 I N 4.852 125.446 120.570 0.040 0.000 2.420 15 I HA 0.297 4.472 4.170 0.009 0.000 0.282 15 I C 0.615 176.762 176.117 0.049 0.000 1.019 15 I CA -0.314 61.013 61.300 0.045 0.000 1.130 15 I CB 1.963 39.995 38.000 0.052 0.000 1.262 15 I HN 0.694 nan 8.210 nan 0.000 0.454 16 T N 1.762 116.339 114.554 0.037 0.000 2.913 16 T HA 0.440 4.795 4.350 0.009 0.000 0.297 16 T C 1.183 175.904 174.700 0.034 0.000 1.029 16 T CA 0.300 62.421 62.100 0.035 0.000 1.104 16 T CB 1.480 70.360 68.868 0.020 0.000 0.964 16 T HN 1.037 nan 8.240 nan 0.000 0.532 17 G N 1.477 110.301 108.800 0.041 0.000 2.179 17 G HA2 -0.192 3.774 3.960 0.009 0.000 0.257 17 G HA3 -0.192 3.774 3.960 0.009 0.000 0.257 17 G C 0.948 175.868 174.900 0.034 0.000 1.010 17 G CA 0.277 45.395 45.100 0.031 0.000 0.736 17 G HN 1.479 nan 8.290 nan 0.000 0.513 18 G N -0.387 108.450 108.800 0.063 0.000 2.679 18 G HA2 0.344 4.309 3.960 0.009 0.000 0.212 18 G HA3 0.344 4.309 3.960 0.009 0.000 0.212 18 G C 1.597 176.527 174.900 0.049 0.000 1.137 18 G CA 1.564 46.701 45.100 0.062 0.000 0.787 18 G HN 1.472 nan 8.290 nan 0.000 0.534 19 A N -0.673 122.170 122.820 0.040 0.000 2.167 19 A HA 0.511 4.836 4.320 0.009 0.000 0.214 19 A C 1.210 178.781 177.584 -0.021 0.000 1.151 19 A CA 1.011 53.041 52.037 -0.013 0.000 0.735 19 A CB 0.065 19.035 19.000 -0.050 0.000 0.802 19 A HN 0.379 nan 8.150 nan 0.000 0.467 20 S N -3.606 112.088 115.700 -0.010 0.000 2.570 20 S HA 0.559 5.035 4.470 0.009 0.000 0.270 20 S C 0.483 175.069 174.600 -0.023 0.000 1.149 20 S CA 0.462 58.651 58.200 -0.017 0.000 0.837 20 S CB 0.814 64.003 63.200 -0.019 0.000 1.124 20 S HN 1.957 nan 8.310 nan 0.000 0.465 21 G N 2.507 111.293 108.800 -0.022 0.000 2.611 21 G HA2 -0.265 3.700 3.960 0.009 0.000 0.301 21 G HA3 -0.265 3.700 3.960 0.009 0.000 0.301 21 G C 0.810 175.671 174.900 -0.064 0.000 1.233 21 G CA 0.505 45.582 45.100 -0.038 0.000 0.993 21 G HN 1.008 nan 8.290 nan 0.000 0.553 22 L N 1.408 122.532 121.223 -0.165 0.000 2.093 22 L HA 0.068 4.413 4.340 0.009 0.000 0.208 22 L C 3.299 180.094 176.870 -0.127 0.000 1.085 22 L CA 1.833 56.498 54.840 -0.292 0.000 0.755 22 L CB -1.062 40.507 42.059 -0.817 0.000 0.904 22 L HN 0.737 nan 8.230 nan 0.000 0.435 23 G N 0.376 109.123 108.800 -0.088 0.000 2.421 23 G HA2 -0.271 3.694 3.960 0.009 0.000 0.216 23 G HA3 -0.271 3.694 3.960 0.009 0.000 0.216 23 G C 1.578 176.497 174.900 0.031 0.000 1.171 23 G CA 0.657 45.758 45.100 0.003 0.000 0.775 23 G HN 0.206 nan 8.290 nan 0.000 0.543 24 L N 1.441 122.673 121.223 0.015 0.000 2.046 24 L HA 0.156 4.502 4.340 0.009 0.000 0.208 24 L C 3.042 179.935 176.870 0.038 0.000 1.077 24 L CA 2.148 57.003 54.840 0.024 0.000 0.747 24 L CB -0.763 41.302 42.059 0.009 0.000 0.896 24 L HN 0.233 nan 8.230 nan 0.000 0.432 25 A N -1.618 121.229 122.820 0.045 0.000 1.933 25 A HA -0.203 4.122 4.320 0.009 0.000 0.218 25 A C 2.249 179.886 177.584 0.089 0.000 1.175 25 A CA 2.272 54.352 52.037 0.071 0.000 0.628 25 A CB -1.192 17.864 19.000 0.093 0.000 0.814 25 A HN 0.525 nan 8.150 nan 0.000 0.444 26 T N 0.320 114.941 114.554 0.112 0.000 2.708 26 T HA -0.026 4.330 4.350 0.009 0.000 0.266 26 T C 2.257 176.991 174.700 0.057 0.000 1.037 26 T CA 1.633 63.797 62.100 0.106 0.000 1.146 26 T CB -0.499 68.461 68.868 0.153 0.000 0.865 26 T HN 0.608 nan 8.240 nan 0.000 0.435 27 A N 1.646 124.496 122.820 0.051 0.000 1.908 27 A HA -0.176 4.149 4.320 0.009 0.000 0.218 27 A C 2.205 179.805 177.584 0.027 0.000 1.181 27 A CA 1.827 53.885 52.037 0.035 0.000 0.627 27 A CB -0.627 18.398 19.000 0.042 0.000 0.818 27 A HN 0.590 nan 8.150 nan 0.000 0.445 28 E N -0.941 119.279 120.200 0.034 0.000 2.051 28 E HA -0.219 4.136 4.350 0.009 0.000 0.192 28 E C 2.346 178.961 176.600 0.026 0.000 0.991 28 E CA 1.302 57.719 56.400 0.029 0.000 0.799 28 E CB -0.179 29.541 29.700 0.033 0.000 0.748 28 E HN 0.608 nan 8.360 nan 0.000 0.449 29 R N 0.801 121.322 120.500 0.034 0.000 2.066 29 R HA -0.114 4.231 4.340 0.009 0.000 0.232 29 R C 2.374 178.680 176.300 0.010 0.000 1.131 29 R CA 1.032 57.150 56.100 0.030 0.000 0.955 29 R CB -0.159 30.166 30.300 0.042 0.000 0.851 29 R HN 0.147 nan 8.270 nan 0.000 0.432 30 L N 0.198 121.421 121.223 0.001 0.000 2.056 30 L HA -0.146 4.199 4.340 0.009 0.000 0.207 30 L C 2.458 179.311 176.870 -0.027 0.000 1.078 30 L CA 0.911 55.739 54.840 -0.020 0.000 0.749 30 L CB -0.381 41.662 42.059 -0.028 0.000 0.901 30 L HN 0.096 nan 8.230 nan 0.000 0.433 31 V N 0.361 120.263 119.914 -0.020 0.000 2.407 31 V HA -0.209 3.916 4.120 0.009 0.000 0.248 31 V C 2.605 178.691 176.094 -0.012 0.000 1.055 31 V CA 1.967 64.253 62.300 -0.023 0.000 1.049 31 V CB -1.216 30.602 31.823 -0.007 0.000 0.662 31 V HN 0.584 nan 8.190 nan 0.000 0.455 32 G N -1.186 107.613 108.800 -0.001 0.000 2.470 32 G HA2 -0.196 3.769 3.960 0.009 0.000 0.220 32 G HA3 -0.196 3.769 3.960 0.009 0.000 0.220 32 G C 1.361 176.260 174.900 -0.001 0.000 1.121 32 G CA 0.329 45.432 45.100 0.004 0.000 0.766 32 G HN 0.495 nan 8.290 nan 0.000 0.553 33 Q N -0.307 119.488 119.800 -0.008 0.000 2.280 33 Q HA 0.205 4.550 4.340 0.009 0.000 0.201 33 Q C 1.563 177.550 176.000 -0.022 0.000 0.890 33 Q CA 0.563 56.359 55.803 -0.012 0.000 0.947 33 Q CB 0.803 29.531 28.738 -0.016 0.000 1.081 33 Q HN 0.538 nan 8.270 nan 0.000 0.502 34 G N 0.530 109.314 108.800 -0.027 0.000 2.159 34 G HA2 -0.235 3.731 3.960 0.009 0.000 0.227 34 G HA3 -0.235 3.731 3.960 0.009 0.000 0.227 34 G C 0.321 175.184 174.900 -0.061 0.000 0.986 34 G CA 0.085 45.164 45.100 -0.035 0.000 0.651 34 G HN 0.542 nan 8.290 nan 0.000 0.523 35 A N -0.186 122.589 122.820 -0.074 0.000 2.272 35 A HA 0.845 5.171 4.320 0.009 0.000 0.275 35 A C 0.682 178.158 177.584 -0.180 0.000 1.096 35 A CA 0.652 52.619 52.037 -0.117 0.000 0.822 35 A CB 0.794 19.735 19.000 -0.099 0.000 1.088 35 A HN 1.015 nan 8.150 nan 0.000 0.495 36 S N -0.487 115.023 115.700 -0.315 0.000 2.525 36 S HA 0.692 5.168 4.470 0.009 0.000 0.290 36 S C -0.179 174.162 174.600 -0.431 0.000 1.152 36 S CA -0.041 57.818 58.200 -0.568 0.000 1.072 36 S CB 1.524 63.952 63.200 -1.288 0.000 1.027 36 S HN 1.291 nan 8.310 nan 0.000 0.500 37 A N 2.195 124.855 122.820 -0.267 0.000 2.386 37 A HA 0.758 5.083 4.320 0.009 0.000 0.311 37 A C -1.069 176.583 177.584 0.114 0.000 1.068 37 A CA -0.656 51.346 52.037 -0.058 0.000 0.743 37 A CB 1.120 20.116 19.000 -0.007 0.000 1.258 37 A HN 0.603 nan 8.150 nan 0.000 0.429 38 V N 3.424 123.419 119.914 0.134 0.000 2.357 38 V HA 0.297 4.423 4.120 0.009 0.000 0.284 38 V C -0.295 175.875 176.094 0.126 0.000 1.018 38 V CA -0.255 62.150 62.300 0.176 0.000 0.841 38 V CB 1.147 33.069 31.823 0.165 0.000 0.991 38 V HN 0.727 nan 8.190 nan 0.000 0.437 39 L N 6.200 127.523 121.223 0.167 0.000 2.295 39 L HA 0.455 4.800 4.340 0.009 0.000 0.288 39 L C -0.193 176.799 176.870 0.202 0.000 1.079 39 L CA -0.050 54.904 54.840 0.191 0.000 0.830 39 L CB 0.679 42.883 42.059 0.242 0.000 1.200 39 L HN 0.506 nan 8.230 nan 0.000 0.438 40 L N 4.615 125.907 121.223 0.115 0.000 2.255 40 L HA 0.514 4.859 4.340 0.009 0.000 0.289 40 L C -0.789 176.146 176.870 0.108 0.000 1.046 40 L CA 0.213 55.085 54.840 0.053 0.000 0.816 40 L CB 0.735 42.802 42.059 0.013 0.000 1.197 40 L HN 0.629 nan 8.230 nan 0.000 0.427 41 D N 3.440 123.944 120.400 0.173 0.000 2.639 41 D HA 0.315 4.961 4.640 0.009 0.000 0.271 41 D C -0.831 175.617 176.300 0.246 0.000 1.254 41 D CA -0.472 53.660 54.000 0.221 0.000 0.810 41 D CB 1.895 42.851 40.800 0.260 0.000 1.351 41 D HN 0.349 nan 8.370 nan 0.000 0.427 42 L N 1.676 123.007 121.223 0.179 0.000 2.473 42 L HA 0.174 4.520 4.340 0.009 0.000 0.268 42 L C -1.207 175.812 176.870 0.247 0.000 1.215 42 L CA -1.156 53.773 54.840 0.148 0.000 0.823 42 L CB 0.306 42.416 42.059 0.087 0.000 1.099 42 L HN 0.334 nan 8.230 nan 0.000 0.483 43 P HA -0.126 nan 4.420 nan 0.000 0.219 43 P C 0.656 178.050 177.300 0.156 0.000 1.146 43 P CA 1.657 64.889 63.100 0.220 0.000 0.808 43 P CB -0.009 31.759 31.700 0.112 0.000 0.779 44 N N -1.264 117.490 118.700 0.090 0.000 2.251 44 N HA 0.078 4.824 4.740 0.009 0.000 0.217 44 N C 1.262 176.774 175.510 0.002 0.000 1.124 44 N CA 0.524 53.596 53.050 0.036 0.000 0.843 44 N CB -0.875 37.628 38.487 0.027 0.000 1.024 44 N HN 0.207 nan 8.380 nan 0.000 0.501 45 S N -2.230 113.466 115.700 -0.006 0.000 2.558 45 S HA 0.388 4.863 4.470 0.009 0.000 0.217 45 S C 1.834 176.366 174.600 -0.114 0.000 0.975 45 S CA 0.853 59.029 58.200 -0.040 0.000 0.912 45 S CB -0.175 63.029 63.200 0.006 0.000 0.776 45 S HN 1.491 nan 8.310 nan 0.000 0.526 46 G N 0.459 109.149 108.800 -0.183 0.000 2.176 46 G HA2 -0.222 3.743 3.960 0.009 0.000 0.253 46 G HA3 -0.222 3.743 3.960 0.009 0.000 0.253 46 G C 0.988 175.682 174.900 -0.344 0.000 0.979 46 G CA 0.155 45.130 45.100 -0.208 0.000 0.641 46 G HN 0.954 nan 8.290 nan 0.000 0.530 47 G N 0.375 108.803 108.800 -0.621 0.000 2.442 47 G HA2 -0.062 3.903 3.960 0.009 0.000 0.219 47 G HA3 -0.062 3.903 3.960 0.009 0.000 0.219 47 G C 1.321 175.703 174.900 -0.862 0.000 1.141 47 G CA 1.840 46.411 45.100 -0.881 0.000 0.763 47 G HN 0.636 nan 8.290 nan 0.000 0.554 48 E N 1.212 120.837 120.200 -0.959 0.000 2.051 48 E HA 0.011 4.366 4.350 0.009 0.000 0.192 48 E C 2.712 179.218 176.600 -0.157 0.000 0.991 48 E CA 1.487 57.688 56.400 -0.330 0.000 0.799 48 E CB -0.706 28.916 29.700 -0.131 0.000 0.748 48 E HN 0.275 nan 8.360 nan 0.000 0.449 49 A N 0.496 123.215 122.820 -0.168 0.000 1.930 49 A HA -0.172 4.153 4.320 0.009 0.000 0.217 49 A C 2.094 179.634 177.584 -0.072 0.000 1.175 49 A CA 1.465 53.447 52.037 -0.091 0.000 0.627 49 A CB -0.444 18.506 19.000 -0.083 0.000 0.815 49 A HN 0.225 nan 8.150 nan 0.000 0.443 50 Q N -0.461 119.278 119.800 -0.100 0.000 2.079 50 Q HA -0.063 4.282 4.340 0.009 0.000 0.200 50 Q C 2.422 178.412 176.000 -0.017 0.000 0.974 50 Q CA 1.536 57.306 55.803 -0.055 0.000 0.840 50 Q CB -0.720 27.980 28.738 -0.062 0.000 0.898 50 Q HN 0.647 nan 8.270 nan 0.000 0.430 51 A N 1.098 123.913 122.820 -0.008 0.000 1.933 51 A HA -0.186 4.139 4.320 0.009 0.000 0.218 51 A C 2.318 179.930 177.584 0.047 0.000 1.175 51 A CA 1.987 54.056 52.037 0.054 0.000 0.628 51 A CB -0.466 18.605 19.000 0.118 0.000 0.814 51 A HN 0.224 nan 8.150 nan 0.000 0.444 52 K N 0.024 120.438 120.400 0.024 0.000 2.057 52 K HA -0.108 4.217 4.320 0.009 0.000 0.207 52 K C 2.213 178.824 176.600 0.019 0.000 1.049 52 K CA 1.925 58.225 56.287 0.023 0.000 0.931 52 K CB -0.510 31.995 32.500 0.010 0.000 0.714 52 K HN 0.671 nan 8.250 nan 0.000 0.440 53 K N -0.115 120.290 120.400 0.008 0.000 2.097 53 K HA 0.026 4.351 4.320 0.009 0.000 0.206 53 K C 2.080 178.690 176.600 0.017 0.000 1.049 53 K CA 1.630 57.922 56.287 0.008 0.000 0.933 53 K CB -0.177 32.322 32.500 -0.001 0.000 0.717 53 K HN 0.271 nan 8.250 nan 0.000 0.442 54 L N -0.003 121.235 121.223 0.024 0.000 2.552 54 L HA 0.082 4.427 4.340 0.009 0.000 0.227 54 L C 0.885 177.778 176.870 0.039 0.000 1.146 54 L CA 0.294 55.153 54.840 0.031 0.000 0.858 54 L CB -0.081 42.001 42.059 0.037 0.000 0.969 54 L HN 0.528 nan 8.230 nan 0.000 0.451 55 G N -0.285 108.541 108.800 0.043 0.000 2.610 55 G HA2 -0.251 3.714 3.960 0.009 0.000 0.304 55 G HA3 -0.251 3.714 3.960 0.009 0.000 0.304 55 G C 0.015 174.957 174.900 0.070 0.000 1.309 55 G CA -0.219 44.909 45.100 0.047 0.000 0.906 55 G HN 0.075 nan 8.290 nan 0.000 0.521 56 N N 0.814 119.557 118.700 0.072 0.000 2.515 56 N HA -0.019 4.727 4.740 0.009 0.000 0.185 56 N C 1.305 176.915 175.510 0.167 0.000 1.109 56 N CA 0.601 53.709 53.050 0.096 0.000 0.903 56 N CB -0.106 38.424 38.487 0.070 0.000 0.969 56 N HN 0.478 nan 8.380 nan 0.000 0.450 57 N N -0.044 118.746 118.700 0.150 0.000 2.276 57 N HA 0.022 4.768 4.740 0.009 0.000 0.212 57 N C -0.490 175.131 175.510 0.185 0.000 1.127 57 N CA 0.058 53.212 53.050 0.173 0.000 0.834 57 N CB 0.501 38.999 38.487 0.019 0.000 1.014 57 N HN 0.071 nan 8.380 nan 0.000 0.491 58 C N 1.039 120.481 119.300 0.238 0.000 2.535 58 C HA 0.651 5.117 4.460 0.009 0.000 0.319 58 C C -0.359 174.771 174.990 0.234 0.000 1.171 58 C CA -0.544 58.604 59.018 0.218 0.000 1.394 58 C CB 0.266 28.075 27.740 0.116 0.000 1.990 58 C HN 0.151 nan 8.230 nan 0.000 0.466 59 V N 3.283 123.354 119.914 0.262 0.000 3.040 59 V HA 0.763 4.888 4.120 0.009 0.000 0.312 59 V C -0.973 175.258 176.094 0.229 0.000 1.115 59 V CA -0.759 61.654 62.300 0.187 0.000 0.998 59 V CB 1.846 33.717 31.823 0.080 0.000 1.042 59 V HN 0.836 nan 8.190 nan 0.000 0.433 60 F N 2.779 122.752 119.950 0.038 0.000 2.420 60 F HA 0.856 5.388 4.527 0.009 0.000 0.342 60 F C 0.249 176.059 175.800 0.017 0.000 1.113 60 F CA -0.894 57.123 58.000 0.028 0.000 1.059 60 F CB 1.100 40.111 39.000 0.018 0.000 1.128 60 F HN 0.956 nan 8.300 nan 0.000 0.475 61 A N 8.584 131.099 122.820 -0.508 0.000 2.328 61 A HA 0.570 4.896 4.320 0.009 0.000 0.318 61 A C -2.822 174.258 177.584 -0.840 0.000 1.347 61 A CA -1.706 49.999 52.037 -0.554 0.000 0.842 61 A CB -0.099 18.769 19.000 -0.220 0.000 1.148 61 A HN 0.505 nan 8.150 nan 0.000 0.499 62 P HA 0.426 nan 4.420 nan 0.000 0.271 62 P C -0.369 176.780 177.300 -0.252 0.000 1.220 62 P CA 0.336 63.056 63.100 -0.633 0.000 0.768 62 P CB 1.356 32.829 31.700 -0.380 0.000 0.848 63 A N 2.417 125.166 122.820 -0.120 0.000 2.590 63 A HA 0.402 4.728 4.320 0.009 0.000 0.296 63 A C -1.546 176.030 177.584 -0.013 0.000 1.050 63 A CA -0.616 51.383 52.037 -0.063 0.000 0.697 63 A CB 1.023 19.980 19.000 -0.073 0.000 1.277 63 A HN 0.441 nan 8.150 nan 0.000 0.411 64 D N 1.764 122.160 120.400 -0.006 0.000 2.274 64 D HA 0.345 4.990 4.640 0.009 0.000 0.239 64 D C 1.511 177.811 176.300 0.001 0.000 1.104 64 D CA 0.288 54.292 54.000 0.006 0.000 0.840 64 D CB 1.770 42.576 40.800 0.009 0.000 1.100 64 D HN 0.845 nan 8.370 nan 0.000 0.477 65 V N 2.128 122.046 119.914 0.005 0.000 2.867 65 V HA -0.153 3.972 4.120 0.009 0.000 0.260 65 V C 1.771 177.868 176.094 0.006 0.000 1.099 65 V CA 2.052 64.353 62.300 0.002 0.000 1.122 65 V CB -1.537 30.289 31.823 0.005 0.000 0.708 65 V HN 0.689 nan 8.190 nan 0.000 0.490 66 T N -2.523 112.037 114.554 0.010 0.000 3.113 66 T HA 0.091 4.446 4.350 0.009 0.000 0.256 66 T C 0.989 175.697 174.700 0.013 0.000 1.131 66 T CA 0.784 62.894 62.100 0.016 0.000 1.074 66 T CB -0.239 68.639 68.868 0.016 0.000 0.944 66 T HN 0.586 nan 8.240 nan 0.000 0.516 67 S N 0.594 116.297 115.700 0.005 0.000 2.429 67 S HA 0.293 4.769 4.470 0.009 0.000 0.302 67 S C 0.962 175.559 174.600 -0.005 0.000 1.115 67 S CA -0.732 57.469 58.200 0.001 0.000 1.095 67 S CB 1.480 64.678 63.200 -0.003 0.000 0.987 67 S HN 0.487 nan 8.310 nan 0.000 0.474 68 E N 4.320 124.519 120.200 -0.002 0.000 2.058 68 E HA -0.217 4.139 4.350 0.009 0.000 0.194 68 E C 1.791 178.382 176.600 -0.015 0.000 0.997 68 E CA 1.426 57.821 56.400 -0.008 0.000 0.801 68 E CB -0.121 29.578 29.700 -0.002 0.000 0.746 68 E HN 0.791 nan 8.360 nan 0.000 0.450 69 K N 0.140 120.532 120.400 -0.013 0.000 2.032 69 K HA -0.204 4.122 4.320 0.009 0.000 0.209 69 K C 1.644 178.229 176.600 -0.025 0.000 1.048 69 K CA 1.989 58.265 56.287 -0.017 0.000 0.927 69 K CB -0.030 32.462 32.500 -0.014 0.000 0.712 69 K HN 0.103 nan 8.250 nan 0.000 0.441 70 D N 0.129 120.514 120.400 -0.025 0.000 2.117 70 D HA -0.121 4.525 4.640 0.009 0.000 0.198 70 D C 1.936 178.210 176.300 -0.043 0.000 0.982 70 D CA 0.947 54.926 54.000 -0.035 0.000 0.828 70 D CB -0.121 40.661 40.800 -0.031 0.000 0.967 70 D HN 0.037 nan 8.370 nan 0.000 0.464 71 V N 0.776 120.668 119.914 -0.035 0.000 2.427 71 V HA -0.228 3.897 4.120 0.009 0.000 0.248 71 V C 2.426 178.496 176.094 -0.041 0.000 1.051 71 V CA 1.451 63.728 62.300 -0.039 0.000 1.048 71 V CB -0.489 31.312 31.823 -0.037 0.000 0.666 71 V HN 0.194 nan 8.190 nan 0.000 0.456 72 Q N -0.309 119.469 119.800 -0.037 0.000 2.096 72 Q HA -0.209 4.136 4.340 0.009 0.000 0.204 72 Q C 2.379 178.356 176.000 -0.038 0.000 0.982 72 Q CA 2.224 58.006 55.803 -0.035 0.000 0.850 72 Q CB -0.407 28.314 28.738 -0.029 0.000 0.901 72 Q HN 0.620 nan 8.270 nan 0.000 0.422 73 T N 0.707 115.235 114.554 -0.043 0.000 2.746 73 T HA -0.162 4.194 4.350 0.009 0.000 0.267 73 T C 1.867 176.529 174.700 -0.063 0.000 1.039 73 T CA 1.251 63.321 62.100 -0.051 0.000 1.142 73 T CB -0.288 68.546 68.868 -0.056 0.000 0.866 73 T HN 0.408 nan 8.240 nan 0.000 0.444 74 A N 1.116 123.895 122.820 -0.069 0.000 1.898 74 A HA 0.052 4.377 4.320 0.009 0.000 0.216 74 A C 2.291 179.845 177.584 -0.050 0.000 1.181 74 A CA 1.106 53.097 52.037 -0.078 0.000 0.620 74 A CB -0.767 18.185 19.000 -0.080 0.000 0.819 74 A HN 0.475 nan 8.150 nan 0.000 0.442 75 L N -0.907 120.293 121.223 -0.038 0.000 2.093 75 L HA -0.145 4.200 4.340 0.009 0.000 0.208 75 L C 3.040 179.896 176.870 -0.023 0.000 1.085 75 L CA 0.913 55.739 54.840 -0.023 0.000 0.755 75 L CB -0.522 41.522 42.059 -0.025 0.000 0.904 75 L HN 0.436 nan 8.230 nan 0.000 0.435 76 A N 0.084 122.885 122.820 -0.032 0.000 1.969 76 A HA -0.189 4.136 4.320 0.009 0.000 0.218 76 A C 2.297 179.856 177.584 -0.043 0.000 1.169 76 A CA 1.318 53.336 52.037 -0.033 0.000 0.635 76 A CB -0.572 18.407 19.000 -0.035 0.000 0.810 76 A HN 0.406 nan 8.150 nan 0.000 0.445 77 L N -0.658 120.533 121.223 -0.054 0.000 2.017 77 L HA -0.121 4.225 4.340 0.009 0.000 0.208 77 L C 2.789 179.614 176.870 -0.074 0.000 1.073 77 L CA 1.582 56.377 54.840 -0.074 0.000 0.745 77 L CB -0.406 41.599 42.059 -0.089 0.000 0.894 77 L HN 0.370 nan 8.230 nan 0.000 0.432 78 A N 0.164 122.967 122.820 -0.028 0.000 1.883 78 A HA -0.307 4.018 4.320 0.009 0.000 0.217 78 A C 2.266 179.872 177.584 0.036 0.000 1.186 78 A CA 2.219 54.279 52.037 0.038 0.000 0.624 78 A CB -0.618 18.431 19.000 0.081 0.000 0.822 78 A HN 0.458 nan 8.150 nan 0.000 0.444 79 K N -0.121 120.286 120.400 0.012 0.000 2.057 79 K HA -0.040 4.285 4.320 0.009 0.000 0.207 79 K C 1.895 178.485 176.600 -0.017 0.000 1.049 79 K CA 1.873 58.167 56.287 0.012 0.000 0.931 79 K CB -0.984 31.516 32.500 -0.001 0.000 0.714 79 K HN 0.300 nan 8.250 nan 0.000 0.440 80 G N 0.204 108.973 108.800 -0.052 0.000 2.422 80 G HA2 -0.251 3.714 3.960 0.009 0.000 0.218 80 G HA3 -0.251 3.714 3.960 0.009 0.000 0.218 80 G C 1.608 176.433 174.900 -0.124 0.000 1.140 80 G CA 1.122 46.178 45.100 -0.073 0.000 0.775 80 G HN 0.340 nan 8.290 nan 0.000 0.545 81 K N -0.333 119.936 120.400 -0.218 0.000 2.067 81 K HA 0.190 4.516 4.320 0.009 0.000 0.203 81 K C 1.355 177.681 176.600 -0.456 0.000 1.048 81 K CA 0.827 56.838 56.287 -0.460 0.000 0.954 81 K CB -0.232 31.791 32.500 -0.795 0.000 0.737 81 K HN 0.263 nan 8.250 nan 0.000 0.444 82 F N -1.460 118.487 119.950 -0.005 0.000 2.728 82 F HA 0.366 4.898 4.527 0.008 0.000 0.314 82 F C 1.317 177.114 175.800 -0.005 0.000 1.094 82 F CA 0.039 58.037 58.000 -0.004 0.000 1.217 82 F CB 1.104 40.103 39.000 -0.002 0.000 1.056 82 F HN 0.256 nan 8.300 nan 0.000 0.577 83 G N 1.331 110.209 108.800 0.131 0.000 2.225 83 G HA2 -0.270 3.696 3.960 0.009 0.000 0.254 83 G HA3 -0.270 3.696 3.960 0.009 0.000 0.254 83 G C 0.429 175.367 174.900 0.062 0.000 0.988 83 G CA 0.205 45.350 45.100 0.074 0.000 0.625 83 G HN 0.549 nan 8.290 nan 0.000 0.527 84 R N -2.155 118.395 120.500 0.083 0.000 2.774 84 R HA 0.647 4.993 4.340 0.009 0.000 0.279 84 R C -1.892 174.442 176.300 0.056 0.000 1.022 84 R CA -0.765 55.365 56.100 0.051 0.000 0.855 84 R CB 1.038 31.358 30.300 0.034 0.000 1.279 84 R HN 0.495 nan 8.270 nan 0.000 0.485 85 V N 1.289 121.220 119.914 0.028 0.000 2.531 85 V HA 0.278 4.404 4.120 0.009 0.000 0.301 85 V C -0.499 175.594 176.094 -0.001 0.000 1.034 85 V CA -0.514 61.797 62.300 0.017 0.000 0.865 85 V CB 1.777 33.609 31.823 0.015 0.000 0.995 85 V HN 0.886 nan 8.190 nan 0.000 0.424 86 D N 2.300 122.693 120.400 -0.013 0.000 2.431 86 D HA 0.180 4.826 4.640 0.009 0.000 0.227 86 D C 0.070 176.356 176.300 -0.023 0.000 1.030 86 D CA 0.913 54.902 54.000 -0.020 0.000 0.897 86 D CB 1.800 42.584 40.800 -0.028 0.000 1.058 86 D HN 0.329 nan 8.370 nan 0.000 0.500 87 V N 0.740 120.639 119.914 -0.025 0.000 2.760 87 V HA 0.674 4.800 4.120 0.009 0.000 0.309 87 V C -0.883 175.201 176.094 -0.018 0.000 1.077 87 V CA -1.021 61.264 62.300 -0.025 0.000 0.910 87 V CB 2.124 33.928 31.823 -0.032 0.000 1.008 87 V HN 0.104 nan 8.190 nan 0.000 0.424 88 A N 3.634 126.445 122.820 -0.016 0.000 2.355 88 A HA 0.918 5.243 4.320 0.009 0.000 0.317 88 A C -1.156 176.427 177.584 -0.002 0.000 1.094 88 A CA -0.591 51.440 52.037 -0.009 0.000 0.764 88 A CB 1.855 20.845 19.000 -0.017 0.000 1.230 88 A HN 0.774 nan 8.150 nan 0.000 0.448 89 V N 3.433 123.355 119.914 0.013 0.000 2.407 89 V HA 0.295 4.420 4.120 0.009 0.000 0.291 89 V C -0.519 175.600 176.094 0.041 0.000 1.018 89 V CA -0.973 61.348 62.300 0.035 0.000 0.842 89 V CB 1.562 33.419 31.823 0.057 0.000 0.996 89 V HN 0.847 nan 8.190 nan 0.000 0.426 90 N N 3.169 121.892 118.700 0.039 0.000 2.521 90 N HA 0.202 4.947 4.740 0.009 0.000 0.236 90 N C 0.247 175.777 175.510 0.033 0.000 1.067 90 N CA -0.119 52.948 53.050 0.028 0.000 0.939 90 N CB 1.488 39.985 38.487 0.015 0.000 1.201 90 N HN 0.715 nan 8.380 nan 0.000 0.511 91 C N 0.350 119.660 119.300 0.018 0.000 3.230 91 C HA 0.300 4.765 4.460 0.009 0.000 0.300 91 C C 1.437 176.413 174.990 -0.024 0.000 1.292 91 C CA -0.534 58.469 59.018 -0.024 0.000 1.707 91 C CB -0.761 26.945 27.740 -0.057 0.000 2.181 91 C HN 0.700 nan 8.230 nan 0.000 0.655 92 A N 1.158 123.976 122.820 -0.002 0.000 2.546 92 A HA 0.504 4.830 4.320 0.009 0.000 0.243 92 A C 0.564 178.150 177.584 0.004 0.000 1.063 92 A CA 1.314 53.354 52.037 0.005 0.000 0.757 92 A CB -0.398 18.611 19.000 0.014 0.000 0.991 92 A HN 0.790 nan 8.150 nan 0.000 0.503 93 G N 0.671 109.479 108.800 0.013 0.000 2.547 93 G HA2 0.577 4.542 3.960 0.009 0.000 0.291 93 G HA3 0.577 4.542 3.960 0.009 0.000 0.291 93 G C -0.854 174.075 174.900 0.049 0.000 1.471 93 G CA -0.091 45.028 45.100 0.032 0.000 0.798 93 G HN 1.559 nan 8.290 nan 0.000 0.504 94 I N -2.265 118.352 120.570 0.077 0.000 3.264 94 I HA 0.997 5.172 4.170 0.009 0.000 0.315 94 I C -0.189 176.004 176.117 0.126 0.000 1.154 94 I CA -1.559 59.782 61.300 0.068 0.000 0.962 94 I CB 2.195 40.219 38.000 0.040 0.000 1.265 94 I HN 1.077 nan 8.210 nan 0.000 0.463 95 A N 1.771 124.617 122.820 0.042 0.000 2.527 95 A HA 0.905 5.231 4.320 0.009 0.000 0.293 95 A C -1.517 176.058 177.584 -0.015 0.000 1.117 95 A CA -0.732 51.293 52.037 -0.019 0.000 0.723 95 A CB 2.072 20.934 19.000 -0.230 0.000 1.313 95 A HN 0.866 nan 8.150 nan 0.000 0.411 96 V N -0.512 119.396 119.914 -0.011 0.000 3.087 96 V HA 0.808 4.933 4.120 0.009 0.000 0.306 96 V C -0.908 175.176 176.094 -0.015 0.000 1.187 96 V CA 0.121 62.416 62.300 -0.009 0.000 0.999 96 V CB 2.173 34.010 31.823 0.023 0.000 1.049 96 V HN 1.972 nan 8.190 nan 0.000 0.431 97 A N 3.290 126.091 122.820 -0.031 0.000 2.323 97 A HA 0.880 5.205 4.320 0.009 0.000 0.305 97 A C -0.523 177.040 177.584 -0.034 0.000 1.275 97 A CA -0.117 51.907 52.037 -0.021 0.000 0.804 97 A CB 1.320 20.298 19.000 -0.037 0.000 1.152 97 A HN 1.193 nan 8.150 nan 0.000 0.487 98 S N 2.304 118.000 115.700 -0.008 0.000 2.592 98 S HA 0.379 4.854 4.470 0.009 0.000 0.275 98 S C -0.904 173.752 174.600 0.094 0.000 1.169 98 S CA -0.648 57.510 58.200 -0.071 0.000 0.958 98 S CB 0.646 63.613 63.200 -0.389 0.000 1.095 98 S HN 0.665 nan 8.310 nan 0.000 0.471 99 K N 2.304 122.750 120.400 0.076 0.000 2.355 99 K HA 0.207 4.532 4.320 0.009 0.000 0.270 99 K C 1.295 178.030 176.600 0.226 0.000 1.003 99 K CA -0.131 56.232 56.287 0.126 0.000 0.957 99 K CB 0.388 32.917 32.500 0.048 0.000 0.939 99 K HN 0.633 nan 8.250 nan 0.000 0.482 100 T N 1.236 115.923 114.554 0.222 0.000 2.635 100 T HA -0.213 4.142 4.350 0.009 0.000 0.267 100 T C -0.014 174.842 174.700 0.261 0.000 1.040 100 T CA 1.510 63.735 62.100 0.208 0.000 1.156 100 T CB -0.211 68.727 68.868 0.115 0.000 0.863 100 T HN 0.608 nan 8.240 nan 0.000 0.430 101 Y N 0.376 120.715 120.300 0.065 0.000 2.519 101 Y HA 0.456 5.011 4.550 0.008 0.000 0.336 101 Y C -1.648 174.273 175.900 0.035 0.000 1.089 101 Y CA -1.449 56.678 58.100 0.044 0.000 1.025 101 Y CB 1.476 39.951 38.460 0.025 0.000 1.318 101 Y HN -0.115 nan 8.280 nan 0.000 0.452 102 N N 6.025 124.266 118.700 -0.765 0.000 2.531 102 N HA 0.112 4.858 4.740 0.009 0.000 0.268 102 N C -0.375 174.646 175.510 -0.815 0.000 1.023 102 N CA -0.416 52.303 53.050 -0.551 0.000 0.896 102 N CB 1.769 40.094 38.487 -0.270 0.000 1.233 102 N HN 0.885 nan 8.380 nan 0.000 0.512 103 L N 5.061 125.926 121.223 -0.596 0.000 2.056 103 L HA 0.051 4.396 4.340 0.009 0.000 0.207 103 L C 2.226 179.002 176.870 -0.158 0.000 1.078 103 L CA 1.883 56.536 54.840 -0.310 0.000 0.749 103 L CB -0.420 41.628 42.059 -0.018 0.000 0.901 103 L HN 0.665 nan 8.230 nan 0.000 0.433 104 K N -0.335 119.986 120.400 -0.131 0.000 2.063 104 K HA -0.211 4.115 4.320 0.009 0.000 0.208 104 K C 1.787 178.342 176.600 -0.074 0.000 1.048 104 K CA 1.889 58.131 56.287 -0.075 0.000 0.928 104 K CB -0.062 32.401 32.500 -0.061 0.000 0.713 104 K HN 0.351 nan 8.250 nan 0.000 0.442 105 K N -1.144 119.190 120.400 -0.110 0.000 2.367 105 K HA 0.111 4.437 4.320 0.009 0.000 0.194 105 K C 0.541 177.094 176.600 -0.078 0.000 1.027 105 K CA 0.500 56.738 56.287 -0.083 0.000 1.075 105 K CB 0.798 33.251 32.500 -0.080 0.000 0.845 105 K HN 0.436 nan 8.250 nan 0.000 0.529 106 G N 2.572 111.299 108.800 -0.121 0.000 2.221 106 G HA2 -0.293 3.672 3.960 0.009 0.000 0.265 106 G HA3 -0.293 3.672 3.960 0.009 0.000 0.265 106 G C -0.444 174.453 174.900 -0.006 0.000 1.041 106 G CA 0.178 45.255 45.100 -0.039 0.000 0.807 106 G HN 0.336 nan 8.290 nan 0.000 0.502 107 Q N -0.028 119.702 119.800 -0.118 0.000 2.293 107 Q HA 0.600 4.946 4.340 0.009 0.000 0.261 107 Q C -0.364 175.673 176.000 0.061 0.000 0.960 107 Q CA -0.322 55.468 55.803 -0.022 0.000 0.882 107 Q CB 1.787 30.493 28.738 -0.054 0.000 1.275 107 Q HN 0.219 nan 8.270 nan 0.000 0.445 108 T N 1.285 115.941 114.554 0.169 0.000 2.829 108 T HA 0.146 4.501 4.350 0.009 0.000 0.280 108 T C -0.555 174.257 174.700 0.186 0.000 0.999 108 T CA -0.636 61.618 62.100 0.256 0.000 0.983 108 T CB 0.821 69.829 68.868 0.233 0.000 0.968 108 T HN 0.426 nan 8.240 nan 0.000 0.446 109 H N 2.929 122.058 119.070 0.098 0.000 3.064 109 H HA 0.032 4.592 4.556 0.007 0.000 0.329 109 H C 0.590 175.958 175.328 0.067 0.000 1.020 109 H CA 0.634 56.729 56.048 0.079 0.000 1.402 109 H CB 0.576 30.390 29.762 0.086 0.000 1.379 109 H HN 0.754 nan 8.280 nan 0.000 0.594 110 T N 2.272 116.954 114.554 0.213 0.000 2.899 110 T HA 0.065 4.420 4.350 0.009 0.000 0.295 110 T C 1.625 176.505 174.700 0.300 0.000 1.033 110 T CA -0.831 61.385 62.100 0.194 0.000 1.084 110 T CB 1.046 69.973 68.868 0.098 0.000 0.979 110 T HN 0.474 nan 8.240 nan 0.000 0.532 111 L N 0.912 122.236 121.223 0.168 0.000 2.056 111 L HA 0.016 4.362 4.340 0.009 0.000 0.207 111 L C 2.660 179.646 176.870 0.194 0.000 1.078 111 L CA 1.771 56.697 54.840 0.144 0.000 0.749 111 L CB -1.030 41.070 42.059 0.068 0.000 0.901 111 L HN 0.934 nan 8.230 nan 0.000 0.433 112 E N -0.412 119.877 120.200 0.148 0.000 2.110 112 E HA -0.243 4.112 4.350 0.009 0.000 0.193 112 E C 1.610 178.301 176.600 0.152 0.000 0.988 112 E CA 1.415 57.891 56.400 0.126 0.000 0.804 112 E CB -0.047 29.701 29.700 0.080 0.000 0.745 112 E HN 0.541 nan 8.360 nan 0.000 0.458 113 D N -0.270 120.243 120.400 0.188 0.000 2.144 113 D HA -0.138 4.507 4.640 0.009 0.000 0.199 113 D C 1.733 178.214 176.300 0.301 0.000 0.984 113 D CA 0.634 54.747 54.000 0.189 0.000 0.834 113 D CB -0.500 40.353 40.800 0.089 0.000 0.955 113 D HN 0.204 nan 8.370 nan 0.000 0.465 114 F N 1.222 121.334 119.950 0.269 0.000 2.102 114 F HA -0.218 4.312 4.527 0.005 0.000 0.298 114 F C 2.531 178.371 175.800 0.067 0.000 1.105 114 F CA 1.408 59.485 58.000 0.129 0.000 1.239 114 F CB -0.058 38.926 39.000 -0.026 0.000 0.991 114 F HN -0.156 nan 8.300 nan 0.000 0.474 115 Q N 0.603 120.547 119.800 0.241 0.000 2.084 115 Q HA -0.219 4.126 4.340 0.009 0.000 0.202 115 Q C 2.398 178.416 176.000 0.029 0.000 0.978 115 Q CA 1.898 57.776 55.803 0.124 0.000 0.844 115 Q CB -0.392 28.425 28.738 0.132 0.000 0.898 115 Q HN 0.393 nan 8.270 nan 0.000 0.426 116 R N -0.975 119.550 120.500 0.043 0.000 2.075 116 R HA -0.092 4.254 4.340 0.009 0.000 0.232 116 R C 1.958 178.251 176.300 -0.011 0.000 1.126 116 R CA 1.481 57.593 56.100 0.021 0.000 0.963 116 R CB -0.123 30.199 30.300 0.036 0.000 0.858 116 R HN 0.239 nan 8.270 nan 0.000 0.435 117 V N 1.294 121.186 119.914 -0.037 0.000 2.358 117 V HA -0.217 3.909 4.120 0.009 0.000 0.246 117 V C 2.386 178.402 176.094 -0.131 0.000 1.047 117 V CA 1.431 63.694 62.300 -0.062 0.000 1.035 117 V CB -0.364 31.430 31.823 -0.048 0.000 0.658 117 V HN 0.344 nan 8.190 nan 0.000 0.452 118 L N -0.173 120.918 121.223 -0.221 0.000 2.042 118 L HA -0.211 4.135 4.340 0.009 0.000 0.210 118 L C 2.409 179.222 176.870 -0.095 0.000 1.076 118 L CA 1.708 56.425 54.840 -0.205 0.000 0.749 118 L CB -0.705 41.219 42.059 -0.226 0.000 0.893 118 L HN 0.365 nan 8.230 nan 0.000 0.432 119 D N -0.488 119.880 120.400 -0.054 0.000 2.097 119 D HA -0.145 4.500 4.640 0.009 0.000 0.195 119 D C 2.273 178.567 176.300 -0.011 0.000 0.989 119 D CA 1.139 55.129 54.000 -0.017 0.000 0.827 119 D CB -0.209 40.591 40.800 0.001 0.000 0.966 119 D HN 0.077 nan 8.370 nan 0.000 0.456 120 V N 1.289 121.195 119.914 -0.014 0.000 2.283 120 V HA -0.178 3.947 4.120 0.009 0.000 0.243 120 V C 1.937 178.022 176.094 -0.013 0.000 1.039 120 V CA 1.512 63.809 62.300 -0.005 0.000 1.016 120 V CB -0.433 31.392 31.823 0.004 0.000 0.650 120 V HN 0.106 nan 8.190 nan 0.000 0.449 121 N N -0.360 118.318 118.700 -0.037 0.000 2.207 121 N HA -0.033 4.712 4.740 0.009 0.000 0.182 121 N C 1.447 176.921 175.510 -0.059 0.000 1.020 121 N CA 1.063 54.078 53.050 -0.058 0.000 0.858 121 N CB -0.151 38.269 38.487 -0.111 0.000 0.991 121 N HN 0.366 nan 8.380 nan 0.000 0.427 122 L N -0.177 121.009 121.223 -0.062 0.000 2.356 122 L HA 0.265 4.611 4.340 0.009 0.000 0.193 122 L C 1.887 178.769 176.870 0.019 0.000 1.087 122 L CA 0.957 55.771 54.840 -0.044 0.000 0.817 122 L CB -0.774 41.233 42.059 -0.087 0.000 1.035 122 L HN 0.016 nan 8.230 nan 0.000 0.482 123 M N -0.398 119.211 119.600 0.015 0.000 2.159 123 M HA -0.076 4.409 4.480 0.009 0.000 0.263 123 M C 1.936 178.294 176.300 0.097 0.000 1.063 123 M CA 1.976 57.317 55.300 0.068 0.000 1.110 123 M CB -1.122 31.501 32.600 0.037 0.000 1.374 123 M HN 0.380 nan 8.290 nan 0.000 0.411 124 G N -0.467 108.362 108.800 0.047 0.000 2.418 124 G HA2 -0.204 3.762 3.960 0.009 0.000 0.217 124 G HA3 -0.204 3.762 3.960 0.009 0.000 0.217 124 G C 1.378 176.299 174.900 0.034 0.000 1.158 124 G CA 1.432 46.553 45.100 0.034 0.000 0.771 124 G HN 0.482 nan 8.290 nan 0.000 0.545 125 T N 0.514 115.092 114.554 0.040 0.000 2.708 125 T HA -0.104 4.252 4.350 0.009 0.000 0.266 125 T C 1.923 176.658 174.700 0.058 0.000 1.037 125 T CA 1.105 63.227 62.100 0.036 0.000 1.146 125 T CB -0.280 68.606 68.868 0.029 0.000 0.865 125 T HN 0.229 nan 8.240 nan 0.000 0.435 126 F N 2.620 122.555 119.950 -0.026 0.000 2.171 126 F HA -0.100 4.431 4.527 0.006 0.000 0.300 126 F C 2.175 177.965 175.800 -0.016 0.000 1.090 126 F CA 1.159 59.147 58.000 -0.021 0.000 1.293 126 F CB -0.466 38.521 39.000 -0.022 0.000 1.013 126 F HN 0.074 nan 8.300 nan 0.000 0.486 127 N N 0.265 118.958 118.700 -0.012 0.000 2.104 127 N HA -0.175 4.570 4.740 0.009 0.000 0.190 127 N C 1.764 177.183 175.510 -0.151 0.000 1.024 127 N CA 1.944 54.943 53.050 -0.084 0.000 0.853 127 N CB -0.491 38.001 38.487 0.008 0.000 1.008 127 N HN 0.204 nan 8.380 nan 0.000 0.424 128 V N 0.907 120.758 119.914 -0.105 0.000 2.307 128 V HA -0.180 3.945 4.120 0.009 0.000 0.245 128 V C 2.293 178.300 176.094 -0.146 0.000 1.045 128 V CA 1.398 63.640 62.300 -0.097 0.000 1.024 128 V CB -0.476 31.316 31.823 -0.052 0.000 0.651 128 V HN 0.321 nan 8.190 nan 0.000 0.449 129 I N 0.716 121.169 120.570 -0.195 0.000 2.127 129 I HA -0.314 3.861 4.170 0.009 0.000 0.241 129 I C 2.848 178.787 176.117 -0.298 0.000 1.075 129 I CA 2.328 63.494 61.300 -0.223 0.000 1.334 129 I CB -0.562 37.305 38.000 -0.221 0.000 1.040 129 I HN 0.399 nan 8.210 nan 0.000 0.405 130 R N 1.571 121.767 120.500 -0.507 0.000 2.096 130 R HA -0.141 4.204 4.340 0.009 0.000 0.235 130 R C 2.065 178.233 176.300 -0.219 0.000 1.127 130 R CA 1.442 57.283 56.100 -0.431 0.000 0.968 130 R CB -0.674 29.262 30.300 -0.606 0.000 0.861 130 R HN 0.349 nan 8.270 nan 0.000 0.440 131 L N 0.680 121.793 121.223 -0.182 0.000 2.131 131 L HA -0.011 4.334 4.340 0.009 0.000 0.206 131 L C 2.550 179.370 176.870 -0.084 0.000 1.087 131 L CA 0.354 55.130 54.840 -0.108 0.000 0.767 131 L CB -0.251 41.757 42.059 -0.087 0.000 0.917 131 L HN 0.057 nan 8.230 nan 0.000 0.441 132 V N 0.116 119.976 119.914 -0.089 0.000 2.548 132 V HA -0.196 3.929 4.120 0.009 0.000 0.249 132 V C 2.634 178.693 176.094 -0.058 0.000 1.055 132 V CA 1.562 63.825 62.300 -0.062 0.000 1.065 132 V CB 0.007 31.798 31.823 -0.054 0.000 0.681 132 V HN 0.418 nan 8.190 nan 0.000 0.462 133 A N 0.110 122.885 122.820 -0.076 0.000 1.908 133 A HA -0.125 4.201 4.320 0.009 0.000 0.218 133 A C 2.350 179.907 177.584 -0.045 0.000 1.181 133 A CA 2.030 54.031 52.037 -0.060 0.000 0.627 133 A CB -1.319 17.637 19.000 -0.073 0.000 0.818 133 A HN 0.612 nan 8.150 nan 0.000 0.445 134 G N -0.647 108.124 108.800 -0.048 0.000 2.422 134 G HA2 -0.161 3.804 3.960 0.009 0.000 0.218 134 G HA3 -0.161 3.804 3.960 0.009 0.000 0.218 134 G C 1.385 176.269 174.900 -0.026 0.000 1.146 134 G CA 0.984 46.064 45.100 -0.034 0.000 0.769 134 G HN 0.482 nan 8.290 nan 0.000 0.547 135 E N 0.493 120.676 120.200 -0.028 0.000 2.047 135 E HA -0.058 4.297 4.350 0.009 0.000 0.191 135 E C 2.614 179.206 176.600 -0.014 0.000 0.987 135 E CA 0.776 57.165 56.400 -0.018 0.000 0.799 135 E CB -0.459 29.231 29.700 -0.017 0.000 0.752 135 E HN 0.466 nan 8.360 nan 0.000 0.449 136 M N 0.136 119.725 119.600 -0.018 0.000 2.213 136 M HA -0.063 4.422 4.480 0.009 0.000 0.263 136 M C 2.244 178.537 176.300 -0.013 0.000 1.062 136 M CA 1.523 56.815 55.300 -0.015 0.000 1.105 136 M CB -0.471 32.118 32.600 -0.019 0.000 1.385 136 M HN 0.119 nan 8.290 nan 0.000 0.417 137 G N -0.144 108.647 108.800 -0.015 0.000 2.470 137 G HA2 -0.204 3.761 3.960 0.009 0.000 0.220 137 G HA3 -0.204 3.761 3.960 0.009 0.000 0.220 137 G C 1.366 176.261 174.900 -0.008 0.000 1.121 137 G CA 0.423 45.516 45.100 -0.012 0.000 0.766 137 G HN 0.520 nan 8.290 nan 0.000 0.553 138 Q N 0.102 119.898 119.800 -0.007 0.000 2.378 138 Q HA 0.029 4.374 4.340 0.009 0.000 0.205 138 Q C 0.271 176.269 176.000 -0.002 0.000 0.954 138 Q CA -0.097 55.704 55.803 -0.004 0.000 0.901 138 Q CB 0.080 28.816 28.738 -0.004 0.000 0.981 138 Q HN 0.325 nan 8.270 nan 0.000 0.483 139 N N 1.961 120.659 118.700 -0.002 0.000 2.518 139 N HA 0.005 4.750 4.740 0.009 0.000 0.266 139 N C -0.290 175.219 175.510 -0.001 0.000 1.196 139 N CA 0.102 53.151 53.050 -0.001 0.000 0.947 139 N CB 0.749 39.235 38.487 -0.002 0.000 1.098 139 N HN 0.086 nan 8.380 nan 0.000 0.450 140 E N 2.122 122.322 120.200 0.000 0.000 2.376 140 E HA 0.175 4.531 4.350 0.009 0.000 0.266 140 E C -2.276 174.324 176.600 0.000 0.000 1.009 140 E CA -1.229 55.172 56.400 0.001 0.000 0.902 140 E CB 0.222 29.923 29.700 0.001 0.000 0.972 140 E HN 0.299 nan 8.360 nan 0.000 0.439 141 P HA 0.051 nan 4.420 nan 0.000 0.269 141 P C -0.890 176.411 177.300 0.002 0.000 1.209 141 P CA -0.218 62.883 63.100 0.001 0.000 0.776 141 P CB 0.455 32.157 31.700 0.003 0.000 0.876 142 D N 0.873 121.274 120.400 0.002 0.000 2.414 142 D HA 0.105 4.750 4.640 0.009 0.000 0.259 142 D C 1.527 177.829 176.300 0.004 0.000 1.269 142 D CA -0.045 53.956 54.000 0.002 0.000 1.028 142 D CB -0.594 40.206 40.800 0.000 0.000 1.093 142 D HN 0.320 nan 8.370 nan 0.000 0.545 143 Q N -0.679 119.123 119.800 0.003 0.000 2.297 143 Q HA 0.044 4.390 4.340 0.009 0.000 0.208 143 Q C 1.951 177.955 176.000 0.007 0.000 0.981 143 Q CA 1.910 57.715 55.803 0.004 0.000 0.876 143 Q CB -1.146 27.593 28.738 0.002 0.000 0.921 143 Q HN 0.755 nan 8.270 nan 0.000 0.446 144 G N -2.048 106.758 108.800 0.010 0.000 3.337 144 G HA2 0.426 4.391 3.960 0.009 0.000 0.246 144 G HA3 0.426 4.391 3.960 0.009 0.000 0.246 144 G C 1.172 176.085 174.900 0.020 0.000 1.131 144 G CA 0.458 45.569 45.100 0.018 0.000 0.773 144 G HN 1.543 nan 8.290 nan 0.000 0.544 145 G N -0.638 108.170 108.800 0.014 0.000 2.159 145 G HA2 -0.284 3.681 3.960 0.009 0.000 0.256 145 G HA3 -0.284 3.681 3.960 0.009 0.000 0.256 145 G C 0.278 175.184 174.900 0.009 0.000 0.977 145 G CA 0.408 45.515 45.100 0.012 0.000 0.652 145 G HN 0.754 nan 8.290 nan 0.000 0.531 146 Q N -0.215 119.590 119.800 0.008 0.000 2.267 146 Q HA 0.624 4.969 4.340 0.009 0.000 0.255 146 Q C 1.382 177.381 176.000 -0.001 0.000 0.923 146 Q CA -0.716 55.089 55.803 0.004 0.000 0.925 146 Q CB 0.498 29.239 28.738 0.006 0.000 1.195 146 Q HN 0.428 nan 8.270 nan 0.000 0.417 147 R N 2.000 122.498 120.500 -0.004 0.000 2.279 147 R HA 0.298 4.644 4.340 0.009 0.000 0.195 147 R C 0.115 176.409 176.300 -0.010 0.000 0.905 147 R CA 0.459 56.556 56.100 -0.006 0.000 1.044 147 R CB 1.209 31.505 30.300 -0.007 0.000 1.056 147 R HN 0.749 nan 8.270 nan 0.000 0.535 148 G N -0.270 108.523 108.800 -0.012 0.000 2.451 148 G HA2 0.361 4.326 3.960 0.009 0.000 0.292 148 G HA3 0.361 4.326 3.960 0.009 0.000 0.292 148 G C -2.107 172.782 174.900 -0.018 0.000 1.427 148 G CA -0.438 44.653 45.100 -0.016 0.000 0.792 148 G HN -0.058 nan 8.290 nan 0.000 0.498 149 V N 0.301 120.202 119.914 -0.022 0.000 2.733 149 V HA 0.755 4.881 4.120 0.009 0.000 0.306 149 V C -1.089 174.990 176.094 -0.025 0.000 1.084 149 V CA -0.829 61.456 62.300 -0.024 0.000 0.905 149 V CB 1.531 33.338 31.823 -0.027 0.000 1.010 149 V HN 0.700 nan 8.190 nan 0.000 0.424 150 I N 7.256 127.812 120.570 -0.024 0.000 2.406 150 I HA 0.544 4.719 4.170 0.009 0.000 0.290 150 I C -0.728 175.379 176.117 -0.017 0.000 0.999 150 I CA -0.505 60.782 61.300 -0.021 0.000 1.124 150 I CB 1.906 39.892 38.000 -0.023 0.000 1.289 150 I HN 0.443 nan 8.210 nan 0.000 0.441 151 I N 6.347 126.910 120.570 -0.012 0.000 2.436 151 I HA 0.362 4.537 4.170 0.009 0.000 0.289 151 I C -0.553 175.575 176.117 0.018 0.000 1.010 151 I CA -0.636 60.659 61.300 -0.008 0.000 1.098 151 I CB 1.472 39.453 38.000 -0.031 0.000 1.266 151 I HN 0.528 nan 8.210 nan 0.000 0.434 152 N N 3.643 122.358 118.700 0.025 0.000 2.459 152 N HA 0.498 5.244 4.740 0.009 0.000 0.288 152 N C -0.810 174.739 175.510 0.064 0.000 1.186 152 N CA -0.568 52.504 53.050 0.036 0.000 0.917 152 N CB 2.018 40.517 38.487 0.021 0.000 1.219 152 N HN 0.407 nan 8.380 nan 0.000 0.525 153 T N 0.426 115.014 114.554 0.057 0.000 2.788 153 T HA 0.577 4.933 4.350 0.009 0.000 0.296 153 T C 0.527 175.226 174.700 -0.002 0.000 1.009 153 T CA -0.592 61.547 62.100 0.065 0.000 0.949 153 T CB 1.364 70.256 68.868 0.039 0.000 0.946 153 T HN 0.591 nan 8.240 nan 0.000 0.453 154 A N 2.952 125.771 122.820 -0.000 0.000 3.591 154 A HA 0.945 5.270 4.320 0.009 0.000 0.163 154 A C 0.565 178.120 177.584 -0.049 0.000 1.876 154 A CA -0.393 51.602 52.037 -0.070 0.000 1.380 154 A CB 0.153 19.107 19.000 -0.077 0.000 1.777 154 A HN 0.863 nan 8.150 nan 0.000 0.720 155 S N -3.329 112.353 115.700 -0.029 0.000 2.622 155 S HA 0.274 4.749 4.470 0.009 0.000 0.275 155 S C 0.347 175.002 174.600 0.093 0.000 1.112 155 S CA 0.108 58.352 58.200 0.073 0.000 0.837 155 S CB 0.678 63.956 63.200 0.130 0.000 1.082 155 S HN 1.874 nan 8.310 nan 0.000 0.456 156 V N 1.864 121.896 119.914 0.197 0.000 2.867 156 V HA 0.171 4.296 4.120 0.009 0.000 0.260 156 V C 2.278 178.483 176.094 0.185 0.000 1.099 156 V CA 2.117 64.582 62.300 0.276 0.000 1.122 156 V CB -1.574 30.400 31.823 0.252 0.000 0.708 156 V HN 1.157 nan 8.190 nan 0.000 0.490 157 A N 0.578 123.478 122.820 0.133 0.000 2.125 157 A HA 0.185 4.510 4.320 0.009 0.000 0.219 157 A C 2.419 179.975 177.584 -0.047 0.000 1.156 157 A CA 1.630 53.733 52.037 0.109 0.000 0.671 157 A CB -0.754 18.406 19.000 0.266 0.000 0.794 157 A HN 0.992 nan 8.150 nan 0.000 0.459 158 A N -1.309 121.360 122.820 -0.252 0.000 2.019 158 A HA 0.075 4.400 4.320 0.009 0.000 0.219 158 A C 1.725 178.971 177.584 -0.564 0.000 1.164 158 A CA 1.435 53.158 52.037 -0.523 0.000 0.644 158 A CB -0.534 17.948 19.000 -0.864 0.000 0.805 158 A HN 0.570 nan 8.150 nan 0.000 0.449 159 F N -0.716 119.255 119.950 0.035 0.000 2.637 159 F HA 0.169 4.703 4.527 0.011 0.000 0.284 159 F C 1.164 176.989 175.800 0.041 0.000 1.105 159 F CA 0.400 58.421 58.000 0.035 0.000 1.356 159 F CB 0.565 39.586 39.000 0.035 0.000 1.096 159 F HN 0.294 nan 8.300 nan 0.000 0.616 160 E N 0.746 121.070 120.200 0.206 0.000 4.139 160 E HA 0.271 4.627 4.350 0.009 0.000 0.227 160 E C 0.065 176.731 176.600 0.111 0.000 1.187 160 E CA -0.455 56.031 56.400 0.144 0.000 1.324 160 E CB 0.322 30.107 29.700 0.142 0.000 1.207 160 E HN 0.139 nan 8.360 nan 0.000 0.422 161 G N 1.503 110.359 108.800 0.093 0.000 2.391 161 G HA2 -0.011 3.955 3.960 0.009 0.000 0.234 161 G HA3 -0.011 3.955 3.960 0.009 0.000 0.234 161 G C -0.023 174.928 174.900 0.086 0.000 1.284 161 G CA 0.003 45.161 45.100 0.096 0.000 0.873 161 G HN 0.326 nan 8.290 nan 0.000 0.549 162 Q N 0.023 119.873 119.800 0.083 0.000 2.249 162 Q HA 0.324 4.670 4.340 0.009 0.000 0.226 162 Q C 0.222 176.261 176.000 0.064 0.000 0.983 162 Q CA -0.976 54.866 55.803 0.064 0.000 0.930 162 Q CB 1.674 30.442 28.738 0.050 0.000 1.193 162 Q HN 0.341 nan 8.270 nan 0.000 0.508 163 V N 1.304 121.249 119.914 0.052 0.000 2.681 163 V HA -0.018 4.107 4.120 0.009 0.000 0.306 163 V C 1.309 177.436 176.094 0.055 0.000 1.077 163 V CA 2.133 64.465 62.300 0.052 0.000 1.224 163 V CB -0.145 31.700 31.823 0.037 0.000 0.879 163 V HN 1.128 nan 8.190 nan 0.000 0.494 164 G N 3.804 112.650 108.800 0.076 0.000 2.199 164 G HA2 -0.216 3.750 3.960 0.009 0.000 0.254 164 G HA3 -0.216 3.750 3.960 0.009 0.000 0.254 164 G C 0.471 175.439 174.900 0.113 0.000 0.982 164 G CA 0.251 45.402 45.100 0.085 0.000 0.632 164 G HN 0.627 nan 8.290 nan 0.000 0.529 165 Q N -0.238 119.633 119.800 0.119 0.000 2.189 165 Q HA 0.597 4.942 4.340 0.009 0.000 0.221 165 Q C 2.177 178.286 176.000 0.182 0.000 0.848 165 Q CA 0.711 56.603 55.803 0.149 0.000 1.007 165 Q CB 0.620 29.436 28.738 0.130 0.000 1.116 165 Q HN 0.711 nan 8.270 nan 0.000 0.481 166 A N 1.153 124.086 122.820 0.187 0.000 1.892 166 A HA -0.193 4.132 4.320 0.009 0.000 0.218 166 A C 2.211 179.919 177.584 0.206 0.000 1.188 166 A CA 2.087 54.233 52.037 0.182 0.000 0.631 166 A CB -0.454 18.640 19.000 0.157 0.000 0.822 166 A HN 0.403 nan 8.150 nan 0.000 0.447 167 A N -1.785 121.175 122.820 0.233 0.000 1.877 167 A HA -0.105 4.220 4.320 0.009 0.000 0.216 167 A C 2.190 179.724 177.584 -0.082 0.000 1.186 167 A CA 1.717 53.744 52.037 -0.018 0.000 0.620 167 A CB -0.895 18.165 19.000 0.100 0.000 0.822 167 A HN 0.721 nan 8.150 nan 0.000 0.443 168 Y N 1.313 121.581 120.300 -0.054 0.000 2.145 168 Y HA -0.202 4.353 4.550 0.008 0.000 0.286 168 Y C 2.790 178.646 175.900 -0.073 0.000 1.145 168 Y CA 1.870 59.930 58.100 -0.066 0.000 1.148 168 Y CB -0.344 38.102 38.460 -0.024 0.000 0.981 168 Y HN 0.308 nan 8.280 nan 0.000 0.507 169 S N 0.205 115.927 115.700 0.037 0.000 2.382 169 S HA -0.204 4.271 4.470 0.009 0.000 0.228 169 S C 2.263 176.790 174.600 -0.121 0.000 1.027 169 S CA 0.964 59.131 58.200 -0.056 0.000 0.991 169 S CB -0.794 62.427 63.200 0.037 0.000 0.823 169 S HN 0.631 nan 8.310 nan 0.000 0.469 170 A N 1.954 124.729 122.820 -0.076 0.000 1.877 170 A HA -0.139 4.186 4.320 0.009 0.000 0.216 170 A C 2.404 179.882 177.584 -0.178 0.000 1.186 170 A CA 2.147 54.138 52.037 -0.077 0.000 0.620 170 A CB -1.124 17.879 19.000 0.005 0.000 0.822 170 A HN 0.633 nan 8.150 nan 0.000 0.443 171 S N -0.498 115.042 115.700 -0.268 0.000 2.368 171 S HA -0.160 4.316 4.470 0.009 0.000 0.225 171 S C 1.836 176.272 174.600 -0.273 0.000 1.030 171 S CA 1.483 59.519 58.200 -0.273 0.000 0.999 171 S CB -0.225 62.797 63.200 -0.297 0.000 0.844 171 S HN 0.430 nan 8.310 nan 0.000 0.459 172 K N 1.300 121.484 120.400 -0.360 0.000 2.186 172 K HA 0.207 4.533 4.320 0.009 0.000 0.202 172 K C 2.390 178.822 176.600 -0.279 0.000 1.052 172 K CA 1.083 57.159 56.287 -0.351 0.000 0.965 172 K CB -1.357 30.856 32.500 -0.479 0.000 0.746 172 K HN 0.518 nan 8.250 nan 0.000 0.457 173 G N 0.954 109.599 108.800 -0.258 0.000 2.432 173 G HA2 -0.202 3.764 3.960 0.009 0.000 0.219 173 G HA3 -0.202 3.764 3.960 0.009 0.000 0.219 173 G C 1.650 176.460 174.900 -0.150 0.000 1.135 173 G CA 1.069 46.035 45.100 -0.223 0.000 0.767 173 G HN 0.407 nan 8.290 nan 0.000 0.550 174 G N 1.047 109.767 108.800 -0.133 0.000 2.402 174 G HA2 -0.139 3.826 3.960 0.009 0.000 0.216 174 G HA3 -0.139 3.826 3.960 0.009 0.000 0.216 174 G C 1.750 176.599 174.900 -0.086 0.000 1.162 174 G CA 0.759 45.799 45.100 -0.099 0.000 0.777 174 G HN 0.448 nan 8.290 nan 0.000 0.539 175 I N 0.375 120.884 120.570 -0.101 0.000 2.226 175 I HA -0.152 4.024 4.170 0.009 0.000 0.245 175 I C 2.761 178.849 176.117 -0.049 0.000 1.100 175 I CA 0.408 61.670 61.300 -0.064 0.000 1.374 175 I CB -0.276 37.680 38.000 -0.075 0.000 1.057 175 I HN 0.018 nan 8.210 nan 0.000 0.413 176 V N 1.140 121.005 119.914 -0.083 0.000 2.255 176 V HA -0.255 3.870 4.120 0.009 0.000 0.247 176 V C 2.620 178.705 176.094 -0.015 0.000 1.051 176 V CA 2.341 64.614 62.300 -0.045 0.000 1.018 176 V CB -1.482 30.274 31.823 -0.113 0.000 0.641 176 V HN 0.584 nan 8.190 nan 0.000 0.445 177 G N 0.377 109.156 108.800 -0.035 0.000 2.422 177 G HA2 -0.289 3.676 3.960 0.009 0.000 0.218 177 G HA3 -0.289 3.676 3.960 0.009 0.000 0.218 177 G C 1.499 176.392 174.900 -0.012 0.000 1.146 177 G CA 1.208 46.297 45.100 -0.019 0.000 0.769 177 G HN 0.651 nan 8.290 nan 0.000 0.547 178 M N -0.366 119.225 119.600 -0.014 0.000 2.561 178 M HA 0.271 4.756 4.480 0.009 0.000 0.238 178 M C 1.883 178.199 176.300 0.027 0.000 1.131 178 M CA 1.019 56.321 55.300 0.003 0.000 1.046 178 M CB -0.318 32.283 32.600 0.001 0.000 1.532 178 M HN -0.090 nan 8.290 nan 0.000 0.497 179 T N 2.257 116.823 114.554 0.021 0.000 2.674 179 T HA -0.122 4.233 4.350 0.009 0.000 0.265 179 T C 1.701 176.412 174.700 0.018 0.000 1.039 179 T CA 1.790 63.905 62.100 0.024 0.000 1.150 179 T CB -0.254 68.627 68.868 0.023 0.000 0.864 179 T HN 0.410 nan 8.240 nan 0.000 0.427 180 L N 2.618 123.849 121.223 0.014 0.000 2.027 180 L HA 0.028 4.374 4.340 0.009 0.000 0.206 180 L C -0.756 176.119 176.870 0.008 0.000 1.074 180 L CA 1.803 56.647 54.840 0.006 0.000 0.745 180 L CB -1.289 40.773 42.059 0.005 0.000 0.898 180 L HN 0.122 nan 8.230 nan 0.000 0.433 181 P HA -0.174 nan 4.420 nan 0.000 0.217 181 P C 2.073 179.391 177.300 0.031 0.000 1.150 181 P CA 1.793 64.903 63.100 0.017 0.000 0.832 181 P CB -0.047 31.660 31.700 0.012 0.000 0.787 182 I N 0.007 120.604 120.570 0.046 0.000 2.252 182 I HA -0.186 3.989 4.170 0.009 0.000 0.245 182 I C 2.636 178.769 176.117 0.026 0.000 1.102 182 I CA 1.286 62.622 61.300 0.060 0.000 1.385 182 I CB -0.912 37.141 38.000 0.088 0.000 1.064 182 I HN -0.100 nan 8.210 nan 0.000 0.414 183 A N 1.146 123.973 122.820 0.012 0.000 1.908 183 A HA -0.237 4.088 4.320 0.009 0.000 0.218 183 A C 2.395 179.974 177.584 -0.008 0.000 1.181 183 A CA 1.714 53.748 52.037 -0.006 0.000 0.627 183 A CB -0.603 18.386 19.000 -0.018 0.000 0.818 183 A HN 0.332 nan 8.150 nan 0.000 0.445 184 R N -0.543 119.955 120.500 -0.002 0.000 2.075 184 R HA -0.106 4.239 4.340 0.009 0.000 0.232 184 R C 1.731 178.034 176.300 0.004 0.000 1.126 184 R CA 1.380 57.478 56.100 -0.003 0.000 0.963 184 R CB -0.412 29.888 30.300 -0.001 0.000 0.858 184 R HN 0.450 nan 8.270 nan 0.000 0.435 185 D N 0.670 121.078 120.400 0.014 0.000 2.123 185 D HA -0.141 4.505 4.640 0.009 0.000 0.196 185 D C 1.643 177.948 176.300 0.009 0.000 0.992 185 D CA 1.243 55.254 54.000 0.018 0.000 0.833 185 D CB 0.028 40.849 40.800 0.036 0.000 0.954 185 D HN 0.208 nan 8.370 nan 0.000 0.455 186 L N -0.082 121.143 121.223 0.004 0.000 2.607 186 L HA 0.253 4.598 4.340 0.009 0.000 0.228 186 L C 2.204 179.070 176.870 -0.007 0.000 1.123 186 L CA -0.008 54.830 54.840 -0.003 0.000 0.890 186 L CB -0.051 42.003 42.059 -0.008 0.000 1.103 186 L HN -0.085 nan 8.230 nan 0.000 0.468 187 A N 1.565 124.381 122.820 -0.008 0.000 1.883 187 A HA -0.117 4.208 4.320 0.009 0.000 0.217 187 A C -0.032 177.549 177.584 -0.005 0.000 1.186 187 A CA 1.554 53.585 52.037 -0.010 0.000 0.624 187 A CB -1.666 17.326 19.000 -0.014 0.000 0.822 187 A HN 0.284 nan 8.150 nan 0.000 0.444 188 P HA -0.086 nan 4.420 nan 0.000 0.225 188 P C 1.057 178.357 177.300 0.000 0.000 1.148 188 P CA 1.098 64.198 63.100 0.001 0.000 0.779 188 P CB -0.185 31.516 31.700 0.002 0.000 0.780 189 I N -6.649 113.920 120.570 -0.002 0.000 4.025 189 I HA 0.537 4.712 4.170 0.009 0.000 0.336 189 I C 0.737 176.852 176.117 -0.004 0.000 1.390 189 I CA 0.040 61.338 61.300 -0.003 0.000 1.099 189 I CB -0.313 37.684 38.000 -0.005 0.000 1.049 189 I HN -0.027 nan 8.210 nan 0.000 0.394 190 G N 2.689 111.487 108.800 -0.004 0.000 2.212 190 G HA2 -0.223 3.743 3.960 0.009 0.000 0.255 190 G HA3 -0.223 3.743 3.960 0.009 0.000 0.255 190 G C -0.238 174.658 174.900 -0.008 0.000 1.062 190 G CA 0.126 45.224 45.100 -0.003 0.000 0.815 190 G HN 0.502 nan 8.290 nan 0.000 0.497 191 I N 0.581 121.144 120.570 -0.012 0.000 2.355 191 I HA 0.383 4.559 4.170 0.009 0.000 0.288 191 I C 0.952 177.057 176.117 -0.019 0.000 0.999 191 I CA -0.859 60.431 61.300 -0.016 0.000 1.163 191 I CB 1.090 39.079 38.000 -0.019 0.000 1.316 191 I HN 0.048 nan 8.210 nan 0.000 0.454 192 R N 4.600 125.087 120.500 -0.022 0.000 2.490 192 R HA 0.624 4.969 4.340 0.009 0.000 0.278 192 R C -0.967 175.318 176.300 -0.026 0.000 1.069 192 R CA -0.558 55.525 56.100 -0.028 0.000 1.080 192 R CB 1.523 31.805 30.300 -0.031 0.000 1.030 192 R HN 0.332 nan 8.270 nan 0.000 0.491 193 V N 4.224 124.122 119.914 -0.026 0.000 2.524 193 V HA 0.400 4.526 4.120 0.009 0.000 0.297 193 V C -0.402 175.682 176.094 -0.017 0.000 1.035 193 V CA -0.661 61.629 62.300 -0.017 0.000 0.867 193 V CB 1.665 33.484 31.823 -0.007 0.000 1.004 193 V HN 0.655 nan 8.190 nan 0.000 0.426 194 M N 2.752 122.344 119.600 -0.014 0.000 2.619 194 M HA 0.639 5.124 4.480 0.009 0.000 0.297 194 M C -0.561 175.739 176.300 -0.000 0.000 1.229 194 M CA -0.298 54.994 55.300 -0.012 0.000 0.860 194 M CB 2.700 35.285 32.600 -0.026 0.000 1.741 194 M HN 0.587 nan 8.290 nan 0.000 0.462 195 T N 2.329 116.890 114.554 0.012 0.000 2.886 195 T HA 0.726 5.081 4.350 0.009 0.000 0.292 195 T C -0.474 174.251 174.700 0.041 0.000 1.012 195 T CA -0.454 61.664 62.100 0.029 0.000 0.982 195 T CB 1.720 70.610 68.868 0.038 0.000 1.018 195 T HN 0.458 nan 8.240 nan 0.000 0.451 196 I N 2.198 122.801 120.570 0.055 0.000 2.377 196 I HA 0.610 4.785 4.170 0.009 0.000 0.293 196 I C 0.203 176.397 176.117 0.128 0.000 0.987 196 I CA -0.987 60.360 61.300 0.078 0.000 1.185 196 I CB 1.556 39.578 38.000 0.037 0.000 1.341 196 I HN 0.692 nan 8.210 nan 0.000 0.455 197 A N 8.321 131.233 122.820 0.153 0.000 2.511 197 A HA 0.638 4.964 4.320 0.009 0.000 0.340 197 A C -2.595 175.106 177.584 0.195 0.000 1.396 197 A CA -1.555 50.590 52.037 0.179 0.000 0.887 197 A CB -0.282 18.891 19.000 0.287 0.000 1.145 197 A HN 0.314 nan 8.150 nan 0.000 0.497 198 P HA 0.293 nan 4.420 nan 0.000 0.275 198 P C 0.910 178.379 177.300 0.282 0.000 1.228 198 P CA 0.206 63.435 63.100 0.216 0.000 0.786 198 P CB 1.267 32.946 31.700 -0.035 0.000 0.927 199 G N 2.020 111.043 108.800 0.373 0.000 2.873 199 G HA2 0.320 4.286 3.960 0.009 0.000 0.170 199 G HA3 0.320 4.286 3.960 0.009 0.000 0.170 199 G C -0.577 174.518 174.900 0.324 0.000 1.608 199 G CA -0.641 44.623 45.100 0.273 0.000 1.084 199 G HN 0.403 nan 8.290 nan 0.000 0.563 200 L N 0.547 121.869 121.223 0.166 0.000 2.265 200 L HA 0.448 4.793 4.340 0.009 0.000 0.288 200 L C -1.077 175.797 176.870 0.007 0.000 1.058 200 L CA -0.267 54.639 54.840 0.111 0.000 0.809 200 L CB 0.824 42.891 42.059 0.013 0.000 1.179 200 L HN 0.142 nan 8.230 nan 0.000 0.429 201 F N 0.226 120.175 119.950 -0.002 0.000 2.532 201 F HA 0.449 4.981 4.527 0.009 0.000 0.321 201 F C 0.959 176.748 175.800 -0.019 0.000 1.089 201 F CA -0.780 57.215 58.000 -0.007 0.000 0.926 201 F CB 1.991 40.985 39.000 -0.011 0.000 1.168 201 F HN 0.398 nan 8.300 nan 0.000 0.459 202 G N 1.689 110.539 108.800 0.082 0.000 3.213 202 G HA2 0.378 4.343 3.960 0.009 0.000 0.263 202 G HA3 0.378 4.343 3.960 0.009 0.000 0.263 202 G C 0.080 175.022 174.900 0.070 0.000 0.829 202 G CA -0.087 45.041 45.100 0.046 0.000 1.983 202 G HN 0.661 nan 8.290 nan 0.000 0.616 203 T N -0.755 113.843 114.554 0.074 0.000 2.922 203 T HA 0.763 5.119 4.350 0.009 0.000 0.281 203 T C -1.821 172.886 174.700 0.013 0.000 1.005 203 T CA -1.286 60.836 62.100 0.036 0.000 0.982 203 T CB 1.507 70.384 68.868 0.016 0.000 1.158 203 T HN 0.091 nan 8.240 nan 0.000 0.566 216 F N 1.626 121.568 119.950 -0.013 0.000 2.113 216 F HA 0.332 4.864 4.527 0.009 0.000 0.297 216 F C 2.536 178.329 175.800 -0.011 0.000 1.103 216 F CA 1.928 59.922 58.000 -0.010 0.000 1.248 216 F CB -1.029 37.967 39.000 -0.008 0.000 0.999 216 F HN 0.343 nan 8.300 nan 0.000 0.475 217 L N 0.257 121.471 121.223 -0.015 0.000 2.042 217 L HA -0.171 4.174 4.340 0.009 0.000 0.210 217 L C 3.143 179.999 176.870 -0.025 0.000 1.076 217 L CA 1.230 56.060 54.840 -0.016 0.000 0.749 217 L CB -1.007 41.041 42.059 -0.018 0.000 0.893 217 L HN 0.448 nan 8.230 nan 0.000 0.432 218 A N 0.217 123.017 122.820 -0.033 0.000 1.940 218 A HA -0.232 4.093 4.320 0.009 0.000 0.219 218 A C 2.495 180.058 177.584 -0.035 0.000 1.176 218 A CA 2.030 54.039 52.037 -0.046 0.000 0.631 218 A CB -0.741 18.230 19.000 -0.049 0.000 0.814 218 A HN 0.542 nan 8.150 nan 0.000 0.446 219 S N -0.541 115.147 115.700 -0.020 0.000 2.474 219 S HA -0.186 4.289 4.470 0.009 0.000 0.235 219 S C 1.668 176.268 174.600 -0.001 0.000 0.997 219 S CA 1.276 59.471 58.200 -0.008 0.000 0.949 219 S CB -0.442 62.756 63.200 -0.003 0.000 0.766 219 S HN 0.708 nan 8.310 nan 0.000 0.517 220 Q N 0.599 120.396 119.800 -0.004 0.000 2.378 220 Q HA 0.183 4.529 4.340 0.009 0.000 0.205 220 Q C -0.151 175.853 176.000 0.006 0.000 0.954 220 Q CA 0.305 56.111 55.803 0.005 0.000 0.901 220 Q CB 0.049 28.790 28.738 0.006 0.000 0.981 220 Q HN 0.433 nan 8.270 nan 0.000 0.483 221 V N 2.682 122.591 119.914 -0.008 0.000 2.455 221 V HA 0.020 4.146 4.120 0.009 0.000 0.273 221 V C -1.632 174.470 176.094 0.012 0.000 1.045 221 V CA -1.076 61.216 62.300 -0.013 0.000 0.976 221 V CB 0.911 32.699 31.823 -0.059 0.000 0.993 221 V HN 0.043 nan 8.190 nan 0.000 0.475 222 P HA -0.104 nan 4.420 nan 0.000 0.213 222 P C -0.175 177.232 177.300 0.177 0.000 1.170 222 P CA 1.419 64.572 63.100 0.089 0.000 0.902 222 P CB 0.205 31.956 31.700 0.085 0.000 0.789 223 F N -1.918 118.025 119.950 -0.012 0.000 2.652 223 F HA 0.358 4.890 4.527 0.009 0.000 0.320 223 F C -2.853 172.935 175.800 -0.019 0.000 1.115 223 F CA -2.460 55.530 58.000 -0.016 0.000 1.053 223 F CB 0.912 39.905 39.000 -0.011 0.000 1.297 223 F HN -0.234 nan 8.300 nan 0.000 0.471 224 P HA 0.129 nan 4.420 nan 0.000 0.271 224 P C -0.535 176.522 177.300 -0.404 0.000 1.216 224 P CA -0.078 62.343 63.100 -1.132 0.000 0.776 224 P CB 1.506 32.679 31.700 -0.878 0.000 0.881 225 S N 2.652 118.226 115.700 -0.211 0.000 4.087 225 S HA 0.239 4.714 4.470 0.009 0.000 0.213 225 S C 0.187 174.728 174.600 -0.099 0.000 1.415 225 S CA -0.598 57.552 58.200 -0.083 0.000 0.893 225 S CB -1.170 62.034 63.200 0.008 0.000 1.529 225 S HN 0.510 nan 8.310 nan 0.000 0.457 226 R N 1.310 121.726 120.500 -0.141 0.000 2.733 226 R HA 0.489 4.835 4.340 0.009 0.000 0.272 226 R C -1.262 174.936 176.300 -0.169 0.000 1.029 226 R CA -1.135 54.884 56.100 -0.135 0.000 0.888 226 R CB 0.410 30.624 30.300 -0.143 0.000 1.251 226 R HN 0.184 nan 8.270 nan 0.000 0.464 227 L N 1.342 122.470 121.223 -0.160 0.000 2.483 227 L HA 0.236 4.581 4.340 0.009 0.000 0.276 227 L C 1.152 177.803 176.870 -0.365 0.000 1.213 227 L CA 0.340 55.047 54.840 -0.222 0.000 0.843 227 L CB 0.205 42.175 42.059 -0.148 0.000 1.107 227 L HN 0.912 nan 8.230 nan 0.000 0.487 228 G N 1.060 109.431 108.800 -0.716 0.000 2.491 228 G HA2 -0.005 3.960 3.960 0.009 0.000 0.238 228 G HA3 -0.005 3.960 3.960 0.009 0.000 0.238 228 G C -0.487 174.071 174.900 -0.570 0.000 1.277 228 G CA -0.407 44.019 45.100 -1.123 0.000 0.851 228 G HN 0.704 nan 8.290 nan 0.000 0.573 229 D N 2.028 122.314 120.400 -0.191 0.000 2.264 229 D HA 0.190 4.835 4.640 0.009 0.000 0.250 229 D C -1.362 175.141 176.300 0.339 0.000 1.113 229 D CA -1.766 52.273 54.000 0.065 0.000 0.871 229 D CB 2.120 42.941 40.800 0.034 0.000 1.167 229 D HN -0.028 nan 8.370 nan 0.000 0.447 230 P HA -0.143 nan 4.420 nan 0.000 0.217 230 P C 0.900 178.352 177.300 0.254 0.000 1.148 230 P CA 1.190 64.467 63.100 0.295 0.000 0.828 230 P CB 0.194 31.984 31.700 0.150 0.000 0.783 231 A N -0.283 122.652 122.820 0.192 0.000 2.070 231 A HA -0.226 4.099 4.320 0.009 0.000 0.220 231 A C 2.055 179.760 177.584 0.201 0.000 1.159 231 A CA 1.562 53.697 52.037 0.163 0.000 0.656 231 A CB -1.019 18.045 19.000 0.106 0.000 0.800 231 A HN 0.226 nan 8.150 nan 0.000 0.453 232 E N -1.893 118.458 120.200 0.252 0.000 2.152 232 E HA -0.142 4.214 4.350 0.009 0.000 0.192 232 E C 1.741 178.521 176.600 0.301 0.000 0.983 232 E CA 1.113 57.668 56.400 0.257 0.000 0.818 232 E CB -0.271 29.573 29.700 0.239 0.000 0.758 232 E HN 0.815 nan 8.360 nan 0.000 0.467 233 Y N 1.342 121.753 120.300 0.185 0.000 2.145 233 Y HA -0.230 4.326 4.550 0.009 0.000 0.286 233 Y C 2.260 178.175 175.900 0.024 0.000 1.145 233 Y CA 1.577 59.669 58.100 -0.014 0.000 1.148 233 Y CB -0.303 37.991 38.460 -0.277 0.000 0.981 233 Y HN 0.002 nan 8.280 nan 0.000 0.507 234 A N -0.189 122.738 122.820 0.178 0.000 1.940 234 A HA -0.274 4.052 4.320 0.009 0.000 0.219 234 A C 2.304 179.894 177.584 0.010 0.000 1.176 234 A CA 1.885 53.969 52.037 0.078 0.000 0.631 234 A CB -1.392 17.687 19.000 0.132 0.000 0.814 234 A HN 0.773 nan 8.150 nan 0.000 0.446 235 H N -0.570 118.494 119.070 -0.010 0.000 2.353 235 H HA -0.129 4.433 4.556 0.009 0.000 0.300 235 H C 1.971 177.264 175.328 -0.059 0.000 1.090 235 H CA 1.932 57.969 56.048 -0.018 0.000 1.327 235 H CB -0.164 29.606 29.762 0.014 0.000 1.383 235 H HN 0.362 nan 8.280 nan 0.000 0.508 236 L N 0.843 122.040 121.223 -0.043 0.000 2.093 236 L HA -0.104 4.242 4.340 0.009 0.000 0.208 236 L C 2.627 179.354 176.870 -0.238 0.000 1.085 236 L CA 1.022 55.782 54.840 -0.132 0.000 0.755 236 L CB -0.845 41.161 42.059 -0.089 0.000 0.904 236 L HN 0.070 nan 8.230 nan 0.000 0.435 237 V N -0.144 119.578 119.914 -0.320 0.000 2.252 237 V HA -0.401 3.724 4.120 0.009 0.000 0.249 237 V C 2.612 178.597 176.094 -0.181 0.000 1.056 237 V CA 2.266 64.407 62.300 -0.266 0.000 1.022 237 V CB -0.763 30.903 31.823 -0.263 0.000 0.641 237 V HN 0.675 nan 8.190 nan 0.000 0.445 238 Q N -0.284 119.405 119.800 -0.184 0.000 2.084 238 Q HA -0.216 4.129 4.340 0.009 0.000 0.202 238 Q C 2.223 178.113 176.000 -0.184 0.000 0.978 238 Q CA 1.997 57.700 55.803 -0.166 0.000 0.844 238 Q CB -0.313 28.326 28.738 -0.165 0.000 0.898 238 Q HN 0.644 nan 8.270 nan 0.000 0.426 239 A N 0.645 123.309 122.820 -0.259 0.000 1.933 239 A HA -0.170 4.156 4.320 0.009 0.000 0.218 239 A C 1.978 179.494 177.584 -0.112 0.000 1.175 239 A CA 1.376 53.294 52.037 -0.199 0.000 0.628 239 A CB -0.640 18.227 19.000 -0.222 0.000 0.814 239 A HN 0.500 nan 8.150 nan 0.000 0.444 240 I N -0.413 120.091 120.570 -0.111 0.000 2.226 240 I HA -0.255 3.921 4.170 0.009 0.000 0.245 240 I C 2.253 178.334 176.117 -0.060 0.000 1.100 240 I CA 1.308 62.563 61.300 -0.075 0.000 1.374 240 I CB -0.317 37.632 38.000 -0.084 0.000 1.057 240 I HN 0.297 nan 8.210 nan 0.000 0.413 241 I N 0.530 121.057 120.570 -0.072 0.000 2.286 241 I HA -0.277 3.898 4.170 0.009 0.000 0.248 241 I C 2.328 178.420 176.117 -0.042 0.000 1.115 241 I CA 1.551 62.818 61.300 -0.054 0.000 1.392 241 I CB -0.360 37.604 38.000 -0.061 0.000 1.065 241 I HN 0.249 nan 8.210 nan 0.000 0.418 242 E N 0.125 120.294 120.200 -0.051 0.000 2.216 242 E HA -0.094 4.262 4.350 0.009 0.000 0.192 242 E C 0.862 177.452 176.600 -0.017 0.000 0.988 242 E CA 0.240 56.618 56.400 -0.037 0.000 0.834 242 E CB 0.004 29.674 29.700 -0.050 0.000 0.772 242 E HN 0.280 nan 8.360 nan 0.000 0.479 243 N N 1.066 119.759 118.700 -0.011 0.000 2.437 243 N HA 0.054 4.799 4.740 0.009 0.000 0.243 243 N C -2.171 173.367 175.510 0.048 0.000 1.041 243 N CA -1.742 51.321 53.050 0.021 0.000 0.940 243 N CB 1.285 39.788 38.487 0.025 0.000 1.133 243 N HN -0.167 nan 8.380 nan 0.000 0.506 244 P HA 0.013 nan 4.420 nan 0.000 0.230 244 P C 0.485 177.891 177.300 0.177 0.000 1.158 244 P CA 0.748 63.905 63.100 0.095 0.000 0.769 244 P CB -0.005 31.748 31.700 0.088 0.000 0.807 245 F N -1.130 118.812 119.950 -0.013 0.000 2.695 245 F HA 0.255 4.788 4.527 0.009 0.000 0.303 245 F C 0.563 176.358 175.800 -0.009 0.000 1.091 245 F CA -0.311 57.683 58.000 -0.009 0.000 1.300 245 F CB 0.422 39.418 39.000 -0.007 0.000 1.071 245 F HN -0.308 nan 8.300 nan 0.000 0.578 246 L N 1.955 123.192 121.223 0.023 0.000 2.325 246 L HA 0.216 4.562 4.340 0.009 0.000 0.284 246 L C -0.564 176.258 176.870 -0.080 0.000 1.089 246 L CA -0.093 54.725 54.840 -0.036 0.000 0.836 246 L CB 0.135 42.189 42.059 -0.008 0.000 1.184 246 L HN 0.104 nan 8.230 nan 0.000 0.444 247 N N 1.554 120.181 118.700 -0.123 0.000 2.367 247 N HA 0.421 5.167 4.740 0.009 0.000 0.278 247 N C 0.200 175.656 175.510 -0.089 0.000 1.117 247 N CA 0.360 53.346 53.050 -0.107 0.000 0.867 247 N CB 2.148 40.548 38.487 -0.145 0.000 1.649 247 N HN 0.555 nan 8.380 nan 0.000 0.479 248 G N 1.056 109.824 108.800 -0.054 0.000 2.160 248 G HA2 -0.243 3.723 3.960 0.009 0.000 0.251 248 G HA3 -0.243 3.723 3.960 0.009 0.000 0.251 248 G C -0.119 174.770 174.900 -0.019 0.000 1.008 248 G CA 0.912 45.990 45.100 -0.036 0.000 0.724 248 G HN 0.773 nan 8.290 nan 0.000 0.514 249 E N -0.644 119.548 120.200 -0.014 0.000 2.277 249 E HA 0.702 5.057 4.350 0.009 0.000 0.266 249 E C -0.372 176.244 176.600 0.027 0.000 0.901 249 E CA -0.812 55.590 56.400 0.003 0.000 0.782 249 E CB 2.135 31.828 29.700 -0.011 0.000 1.228 249 E HN 0.407 nan 8.360 nan 0.000 0.424 250 V N 4.427 124.374 119.914 0.055 0.000 2.417 250 V HA 0.474 4.599 4.120 0.009 0.000 0.291 250 V C -0.173 175.967 176.094 0.076 0.000 1.024 250 V CA -0.599 61.758 62.300 0.095 0.000 0.861 250 V CB 1.205 33.147 31.823 0.197 0.000 0.985 250 V HN 0.634 nan 8.190 nan 0.000 0.436 251 I N 4.966 125.579 120.570 0.072 0.000 2.382 251 I HA 0.481 4.656 4.170 0.009 0.000 0.286 251 I C 0.307 176.479 176.117 0.092 0.000 1.002 251 I CA -0.605 60.730 61.300 0.057 0.000 1.135 251 I CB 1.508 39.529 38.000 0.035 0.000 1.288 251 I HN 0.497 nan 8.210 nan 0.000 0.448 252 R N 5.102 125.654 120.500 0.085 0.000 2.442 252 R HA 0.368 4.713 4.340 0.009 0.000 0.291 252 R C -0.801 175.574 176.300 0.125 0.000 1.069 252 R CA -0.501 55.671 56.100 0.119 0.000 1.022 252 R CB 0.786 31.131 30.300 0.074 0.000 0.976 252 R HN 0.347 nan 8.270 nan 0.000 0.443 253 L N 4.462 125.794 121.223 0.181 0.000 2.417 253 L HA 0.286 4.631 4.340 0.009 0.000 0.259 253 L C -0.931 176.116 176.870 0.295 0.000 1.023 253 L CA 0.067 55.043 54.840 0.227 0.000 0.901 253 L CB 0.999 43.215 42.059 0.262 0.000 1.227 253 L HN 0.759 nan 8.230 nan 0.000 0.454 254 D N 1.482 121.988 120.400 0.176 0.000 2.619 254 D HA 0.171 4.816 4.640 0.009 0.000 0.300 254 D C 0.950 177.276 176.300 0.044 0.000 1.502 254 D CA 0.344 54.422 54.000 0.131 0.000 0.865 254 D CB -0.285 40.602 40.800 0.144 0.000 1.343 254 D HN 0.639 nan 8.370 nan 0.000 0.447 255 G N 0.816 109.628 108.800 0.019 0.000 2.203 255 G HA2 -0.001 3.964 3.960 0.009 0.000 0.263 255 G HA3 -0.001 3.964 3.960 0.009 0.000 0.263 255 G C 1.124 176.042 174.900 0.029 0.000 1.012 255 G CA 1.138 46.229 45.100 -0.014 0.000 0.749 255 G HN 1.529 nan 8.290 nan 0.000 0.512 256 A N -2.334 120.514 122.820 0.047 0.000 2.952 256 A HA -0.242 4.084 4.320 0.009 0.000 0.252 256 A C 0.916 178.528 177.584 0.046 0.000 1.323 256 A CA 1.552 53.619 52.037 0.050 0.000 0.957 256 A CB -1.951 17.085 19.000 0.060 0.000 1.130 256 A HN 1.996 nan 8.150 nan 0.000 0.799 257 I N 0.390 120.987 120.570 0.046 0.000 2.754 257 I HA 0.295 4.470 4.170 0.009 0.000 0.285 257 I C 0.409 176.559 176.117 0.055 0.000 1.166 257 I CA -0.079 61.249 61.300 0.047 0.000 1.417 257 I CB 0.292 38.319 38.000 0.045 0.000 1.382 257 I HN 0.336 nan 8.210 nan 0.000 0.588 258 R N 7.781 128.311 120.500 0.052 0.000 2.476 258 R HA 0.404 4.749 4.340 0.009 0.000 0.305 258 R C -1.055 175.280 176.300 0.059 0.000 0.965 258 R CA -0.949 55.186 56.100 0.059 0.000 0.867 258 R CB 1.731 32.059 30.300 0.047 0.000 1.176 258 R HN 0.547 nan 8.270 nan 0.000 0.447 259 M N 2.338 121.981 119.600 0.072 0.000 2.219 259 M HA 0.047 4.532 4.480 0.009 0.000 0.353 259 M C 0.946 177.279 176.300 0.054 0.000 1.304 259 M CA -0.080 55.258 55.300 0.064 0.000 1.115 259 M CB 0.433 33.078 32.600 0.077 0.000 1.664 259 M HN 0.472 nan 8.290 nan 0.000 0.459 260 Q N 3.415 123.240 119.800 0.043 0.000 2.443 260 Q HA 0.248 4.594 4.340 0.009 0.000 0.232 260 Q C -2.229 173.794 176.000 0.038 0.000 1.026 260 Q CA -0.963 54.861 55.803 0.037 0.000 0.924 260 Q CB -0.855 27.899 28.738 0.028 0.000 1.256 260 Q HN 0.616 nan 8.270 nan 0.000 0.519 261 P HA 0.073 nan 4.420 nan 0.000 0.218 261 P C 0.887 178.206 177.300 0.033 0.000 1.149 261 P CA 1.975 65.097 63.100 0.037 0.000 0.817 261 P CB -0.446 31.274 31.700 0.033 0.000 0.785 262 G N -1.762 107.054 108.800 0.026 0.000 2.693 262 G HA2 0.196 4.162 3.960 0.009 0.000 0.226 262 G HA3 0.196 4.162 3.960 0.009 0.000 0.226 262 G C -0.103 174.807 174.900 0.017 0.000 1.354 262 G CA -0.344 44.767 45.100 0.020 0.000 0.873 262 G HN 0.615 nan 8.290 nan 0.000 0.562 263 S N 0.000 115.707 115.700 0.012 0.000 2.498 263 S HA 0.000 4.475 4.470 0.009 0.000 0.327 263 S CA 0.000 58.205 58.200 0.008 0.000 1.107 263 S CB 0.000 63.202 63.200 0.003 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517