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 1xdi_1_B DATA FIRST_RESID 2 DATA SEQUENCE VTRIVILGGG PAGYEAALVA ATSHPETTQV TVIDCDGIGG AAVLDDCVPS DATA SEQUENCE KTFIASTGLR TELRRAPHLG FHXXXXXXKI SLPQIHARVK TLAAAQSADI DATA SEQUENCE TAQLLSMGVQ VIAGRGELID STPGLARHRI KATAADGSTS EHEADVVLVA DATA SEQUENCE TGASPRILPS AQPDGERILT WRQLYDLDAL PDHLIVVGSG VTGAEFVDAY DATA SEQUENCE TELGVPVTVV ASQDHVLPYE DADAALVLEE SFAERGVRLF KNARAASVTR DATA SEQUENCE TGAGVLVTMT DGRTVEGSHA LMTIGSVPNT SGLGLERVGI QLGRGNYLTV DATA SEQUENCE DRVSRTLATG IYAAGDCTGL LPLASVAAMQ GRIAMYHALG EGVSPIRLRT DATA SEQUENCE VAATVFTRPE IAAVGVPQSV IDAGSVAART IMLPLRTNAR AKMSEMRHGF DATA SEQUENCE VKIFCRRSTG VVIGGVVVAP IASELILPIA VAVQNRITVN ELAQTLAVYP DATA SEQUENCE SLSGSITEAA RRLMA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.101 176.094 0.011 0.000 1.182 2 V CA 0.000 62.307 62.300 0.012 0.000 1.235 2 V CB 0.000 31.834 31.823 0.018 0.000 1.184 3 T N 3.477 118.032 114.554 0.002 0.000 2.832 3 T HA 0.589 4.936 4.350 -0.004 0.000 0.296 3 T C 0.204 174.916 174.700 0.020 0.000 0.968 3 T CA -0.492 61.611 62.100 0.006 0.000 1.107 3 T CB 0.865 69.723 68.868 -0.016 0.000 0.916 3 T HN 0.856 nan 8.240 nan 0.000 0.517 4 R N 4.465 124.986 120.500 0.036 0.000 2.265 4 R HA 0.495 4.832 4.340 -0.004 0.000 0.319 4 R C -0.466 175.866 176.300 0.053 0.000 1.006 4 R CA -0.555 55.574 56.100 0.048 0.000 0.880 4 R CB 0.733 31.070 30.300 0.063 0.000 1.077 4 R HN 0.693 nan 8.270 nan 0.000 0.454 5 I N 2.865 123.460 120.570 0.042 0.000 2.410 5 I HA 0.250 4.417 4.170 -0.004 0.000 0.286 5 I C -0.489 175.644 176.117 0.027 0.000 1.009 5 I CA -0.999 60.321 61.300 0.033 0.000 1.111 5 I CB 2.113 40.118 38.000 0.008 0.000 1.262 5 I HN 0.146 nan 8.210 nan 0.000 0.443 6 V N 7.612 127.545 119.914 0.032 0.000 2.417 6 V HA 0.475 4.592 4.120 -0.004 0.000 0.291 6 V C -0.019 176.075 176.094 0.000 0.000 1.024 6 V CA -0.448 61.855 62.300 0.005 0.000 0.861 6 V CB 2.026 33.855 31.823 0.010 0.000 0.985 6 V HN 0.470 nan 8.190 nan 0.000 0.436 7 I N 5.880 126.441 120.570 -0.014 0.000 2.362 7 I HA 0.403 4.570 4.170 -0.004 0.000 0.289 7 I C -0.462 175.649 176.117 -0.010 0.000 0.994 7 I CA -0.449 60.847 61.300 -0.006 0.000 1.158 7 I CB 1.562 39.560 38.000 -0.003 0.000 1.315 7 I HN 0.351 nan 8.210 nan 0.000 0.451 8 L N 6.834 128.056 121.223 -0.001 0.000 2.268 8 L HA 0.647 4.984 4.340 -0.004 0.000 0.289 8 L C 0.513 177.391 176.870 0.012 0.000 1.064 8 L CA -0.248 54.592 54.840 -0.001 0.000 0.824 8 L CB 0.459 42.520 42.059 0.002 0.000 1.202 8 L HN 0.921 nan 8.230 nan 0.000 0.433 9 G N 1.869 110.678 108.800 0.015 0.000 3.226 9 G HA2 0.037 3.994 3.960 -0.004 0.000 0.685 9 G HA3 0.037 3.994 3.960 -0.004 0.000 0.685 9 G C -0.013 174.915 174.900 0.047 0.000 1.207 9 G CA -0.496 44.623 45.100 0.031 0.000 0.877 9 G HN 0.794 nan 8.290 nan 0.000 0.585 10 G N 0.637 109.476 108.800 0.065 0.000 3.936 10 G HA2 0.665 4.623 3.960 -0.004 0.000 0.296 10 G HA3 0.665 4.623 3.960 -0.004 0.000 0.296 10 G C 0.969 175.981 174.900 0.186 0.000 1.121 10 G CA 0.971 46.136 45.100 0.108 0.000 0.899 10 G HN 1.308 nan 8.290 nan 0.000 0.542 11 G N 0.832 109.721 108.800 0.148 0.000 2.514 11 G HA2 0.354 4.311 3.960 -0.004 0.000 0.245 11 G HA3 0.354 4.311 3.960 -0.004 0.000 0.245 11 G C -1.075 173.924 174.900 0.165 0.000 1.488 11 G CA -0.526 44.682 45.100 0.180 0.000 1.063 11 G HN 0.013 nan 8.290 nan 0.000 0.557 12 P HA 0.021 nan 4.420 nan 0.000 0.217 12 P C 2.088 179.191 177.300 -0.329 0.000 1.151 12 P CA 2.009 64.847 63.100 -0.436 0.000 0.828 12 P CB 0.048 31.591 31.700 -0.261 0.000 0.788 13 A N 0.031 122.767 122.820 -0.140 0.000 1.858 13 A HA -0.104 4.214 4.320 -0.004 0.000 0.216 13 A C 2.485 180.014 177.584 -0.092 0.000 1.190 13 A CA 2.252 54.226 52.037 -0.104 0.000 0.617 13 A CB -1.928 17.047 19.000 -0.042 0.000 0.827 13 A HN 0.255 nan 8.150 nan 0.000 0.443 14 G N -0.909 107.872 108.800 -0.033 0.000 2.433 14 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.216 14 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.216 14 G C 1.567 176.493 174.900 0.043 0.000 1.186 14 G CA 1.466 46.571 45.100 0.008 0.000 0.779 14 G HN 0.818 nan 8.290 nan 0.000 0.543 15 Y N 0.896 121.186 120.300 -0.017 0.000 2.242 15 Y HA 0.120 4.668 4.550 -0.004 0.000 0.291 15 Y C 2.220 178.103 175.900 -0.028 0.000 1.137 15 Y CA 1.440 59.528 58.100 -0.020 0.000 1.181 15 Y CB -0.297 38.157 38.460 -0.011 0.000 0.989 15 Y HN 0.175 nan 8.280 nan 0.000 0.527 16 E N 0.781 120.840 120.200 -0.235 0.000 2.427 16 E HA 0.028 4.375 4.350 -0.004 0.000 0.196 16 E C 2.178 178.707 176.600 -0.119 0.000 1.028 16 E CA 0.772 57.052 56.400 -0.199 0.000 0.864 16 E CB -0.038 29.444 29.700 -0.363 0.000 0.813 16 E HN 0.671 nan 8.360 nan 0.000 0.514 17 A N 1.261 124.013 122.820 -0.112 0.000 1.878 17 A HA 0.132 4.449 4.320 -0.004 0.000 0.213 17 A C 2.372 179.910 177.584 -0.077 0.000 1.192 17 A CA 1.213 53.174 52.037 -0.126 0.000 0.619 17 A CB -0.325 18.609 19.000 -0.110 0.000 0.837 17 A HN 0.232 nan 8.150 nan 0.000 0.446 18 A N -0.796 122.015 122.820 -0.014 0.000 1.969 18 A HA 0.038 4.356 4.320 -0.004 0.000 0.218 18 A C 2.009 179.603 177.584 0.017 0.000 1.169 18 A CA 1.538 53.580 52.037 0.009 0.000 0.635 18 A CB -0.441 18.581 19.000 0.037 0.000 0.810 18 A HN 0.391 nan 8.150 nan 0.000 0.445 19 L N -0.815 120.430 121.223 0.036 0.000 2.109 19 L HA -0.051 4.287 4.340 -0.004 0.000 0.207 19 L C 2.513 179.386 176.870 0.004 0.000 1.086 19 L CA 1.283 56.148 54.840 0.041 0.000 0.760 19 L CB -0.467 41.649 42.059 0.095 0.000 0.910 19 L HN 0.190 nan 8.230 nan 0.000 0.437 20 V N -0.729 119.159 119.914 -0.043 0.000 2.358 20 V HA -0.237 3.881 4.120 -0.004 0.000 0.246 20 V C 2.623 178.699 176.094 -0.030 0.000 1.047 20 V CA 1.443 63.701 62.300 -0.070 0.000 1.035 20 V CB -0.716 30.951 31.823 -0.262 0.000 0.658 20 V HN 0.500 nan 8.190 nan 0.000 0.452 21 A N -0.154 122.650 122.820 -0.027 0.000 1.902 21 A HA -0.118 4.199 4.320 -0.004 0.000 0.217 21 A C 2.405 180.029 177.584 0.067 0.000 1.181 21 A CA 2.114 54.176 52.037 0.042 0.000 0.623 21 A CB -0.776 18.230 19.000 0.011 0.000 0.818 21 A HN 0.561 nan 8.150 nan 0.000 0.443 22 A N -1.093 121.748 122.820 0.035 0.000 1.858 22 A HA -0.073 4.245 4.320 -0.004 0.000 0.216 22 A C 2.336 179.933 177.584 0.021 0.000 1.190 22 A CA 2.328 54.386 52.037 0.035 0.000 0.617 22 A CB -1.380 17.635 19.000 0.025 0.000 0.827 22 A HN 0.415 nan 8.150 nan 0.000 0.443 23 T N 0.457 115.014 114.554 0.006 0.000 2.622 23 T HA -0.131 4.216 4.350 -0.004 0.000 0.266 23 T C 2.228 176.892 174.700 -0.060 0.000 1.047 23 T CA 2.012 64.105 62.100 -0.013 0.000 1.159 23 T CB -0.401 68.466 68.868 -0.002 0.000 0.863 23 T HN 0.515 nan 8.240 nan 0.000 0.422 24 S N 0.081 115.712 115.700 -0.113 0.000 2.428 24 S HA -0.041 4.427 4.470 -0.004 0.000 0.230 24 S C 0.745 174.969 174.600 -0.627 0.000 1.014 24 S CA 0.694 58.690 58.200 -0.341 0.000 0.957 24 S CB -0.092 62.889 63.200 -0.365 0.000 0.784 24 S HN 0.553 nan 8.310 nan 0.000 0.499 25 H N -0.306 118.780 119.070 0.027 0.000 2.535 25 H HA 0.281 4.834 4.556 -0.004 0.000 0.232 25 H C -2.278 173.059 175.328 0.016 0.000 1.405 25 H CA -1.791 54.269 56.048 0.020 0.000 1.224 25 H CB 0.423 30.196 29.762 0.019 0.000 1.763 25 H HN 0.176 nan 8.280 nan 0.000 0.529 26 P HA -0.184 nan 4.420 nan 0.000 0.215 26 P C 1.132 178.464 177.300 0.054 0.000 1.163 26 P CA 1.715 64.844 63.100 0.049 0.000 0.894 26 P CB 0.520 32.236 31.700 0.026 0.000 0.791 27 E N -2.224 118.011 120.200 0.059 0.000 2.476 27 E HA 0.032 4.380 4.350 -0.004 0.000 0.199 27 E C 1.375 178.006 176.600 0.051 0.000 1.021 27 E CA 0.647 57.075 56.400 0.047 0.000 0.907 27 E CB -0.105 29.616 29.700 0.036 0.000 0.974 27 E HN 0.385 nan 8.360 nan 0.000 0.489 28 T N -0.696 113.901 114.554 0.073 0.000 2.976 28 T HA -0.052 4.296 4.350 -0.004 0.000 0.257 28 T C 1.458 176.179 174.700 0.035 0.000 1.051 28 T CA 0.767 62.897 62.100 0.050 0.000 1.141 28 T CB -0.155 68.742 68.868 0.048 0.000 0.881 28 T HN 0.122 nan 8.240 nan 0.000 0.461 29 T N -0.391 114.198 114.554 0.059 0.000 2.937 29 T HA 0.554 4.902 4.350 -0.004 0.000 0.283 29 T C -0.906 173.820 174.700 0.042 0.000 1.012 29 T CA -0.953 61.174 62.100 0.045 0.000 0.997 29 T CB 2.123 71.026 68.868 0.058 0.000 1.136 29 T HN 0.279 nan 8.240 nan 0.000 0.551 30 Q N 1.250 121.072 119.800 0.037 0.000 2.295 30 Q HA 0.541 4.879 4.340 -0.004 0.000 0.259 30 Q C -1.980 174.041 176.000 0.036 0.000 0.966 30 Q CA -0.725 55.101 55.803 0.038 0.000 0.763 30 Q CB 1.777 30.540 28.738 0.041 0.000 1.283 30 Q HN 0.681 nan 8.270 nan 0.000 0.445 31 V N 3.147 123.079 119.914 0.031 0.000 2.394 31 V HA 0.505 4.623 4.120 -0.004 0.000 0.282 31 V C -0.219 175.883 176.094 0.014 0.000 1.031 31 V CA -0.324 61.989 62.300 0.021 0.000 0.881 31 V CB 1.689 33.524 31.823 0.019 0.000 0.982 31 V HN 0.786 nan 8.190 nan 0.000 0.451 32 T N 4.328 118.882 114.554 -0.000 0.000 2.892 32 T HA 0.408 4.756 4.350 -0.004 0.000 0.311 32 T C -0.260 174.410 174.700 -0.049 0.000 1.033 32 T CA -0.312 61.769 62.100 -0.031 0.000 0.991 32 T CB 1.292 70.119 68.868 -0.068 0.000 0.981 32 T HN 0.328 nan 8.240 nan 0.000 0.457 33 V N 5.101 124.995 119.914 -0.034 0.000 2.583 33 V HA 0.424 4.542 4.120 -0.004 0.000 0.287 33 V C 0.152 176.214 176.094 -0.053 0.000 1.051 33 V CA -0.479 61.805 62.300 -0.027 0.000 1.010 33 V CB 0.998 32.822 31.823 0.002 0.000 0.988 33 V HN 0.778 nan 8.190 nan 0.000 0.478 34 I N 4.866 125.404 120.570 -0.053 0.000 2.420 34 I HA 0.396 4.563 4.170 -0.004 0.000 0.282 34 I C -0.606 175.498 176.117 -0.021 0.000 1.019 34 I CA -0.146 61.119 61.300 -0.059 0.000 1.130 34 I CB 1.340 39.288 38.000 -0.087 0.000 1.262 34 I HN 0.641 nan 8.210 nan 0.000 0.454 35 D N 5.587 125.982 120.400 -0.009 0.000 2.646 35 D HA 0.213 4.851 4.640 -0.004 0.000 0.245 35 D C 0.647 176.952 176.300 0.008 0.000 1.099 35 D CA -0.584 53.421 54.000 0.008 0.000 0.849 35 D CB 2.550 43.361 40.800 0.019 0.000 1.448 35 D HN 0.693 nan 8.370 nan 0.000 0.489 36 C N 1.749 121.057 119.300 0.013 0.000 2.504 36 C HA 0.228 4.685 4.460 -0.004 0.000 0.279 36 C C 1.404 176.402 174.990 0.014 0.000 1.358 36 C CA 0.143 59.168 59.018 0.012 0.000 1.747 36 C CB -0.123 27.623 27.740 0.011 0.000 2.037 36 C HN 0.544 nan 8.230 nan 0.000 0.503 37 D N 1.039 121.450 120.400 0.020 0.000 2.338 37 D HA 0.356 4.993 4.640 -0.004 0.000 0.208 37 D C 1.062 177.374 176.300 0.021 0.000 0.997 37 D CA 1.607 55.620 54.000 0.021 0.000 0.880 37 D CB 0.709 41.526 40.800 0.028 0.000 0.980 37 D HN 0.735 nan 8.370 nan 0.000 0.509 38 G N 0.959 109.772 108.800 0.022 0.000 2.088 38 G HA2 0.068 4.026 3.960 -0.004 0.000 0.222 38 G HA3 0.068 4.026 3.960 -0.004 0.000 0.222 38 G C -0.735 174.176 174.900 0.018 0.000 1.690 38 G CA -0.923 44.186 45.100 0.015 0.000 0.923 38 G HN -0.084 nan 8.290 nan 0.000 0.730 39 I N 1.634 122.203 120.570 -0.001 0.000 2.828 39 I HA 0.275 4.443 4.170 -0.004 0.000 0.292 39 I C 1.671 177.775 176.117 -0.021 0.000 1.206 39 I CA 2.274 63.565 61.300 -0.015 0.000 1.420 39 I CB 0.095 38.054 38.000 -0.069 0.000 1.368 39 I HN 1.853 nan 8.210 nan 0.000 0.556 40 G N 3.947 112.780 108.800 0.055 0.000 2.231 40 G HA2 -0.021 3.937 3.960 -0.004 0.000 0.206 40 G HA3 -0.021 3.937 3.960 -0.004 0.000 0.206 40 G C 0.727 175.721 174.900 0.156 0.000 0.996 40 G CA 0.172 45.343 45.100 0.119 0.000 0.645 40 G HN 1.396 nan 8.290 nan 0.000 0.498 41 G N 0.163 109.032 108.800 0.114 0.000 2.649 41 G HA2 0.161 4.119 3.960 -0.004 0.000 0.281 41 G HA3 0.161 4.119 3.960 -0.004 0.000 0.281 41 G C 1.509 176.468 174.900 0.099 0.000 1.325 41 G CA 1.902 47.062 45.100 0.100 0.000 0.916 41 G HN 1.887 nan 8.290 nan 0.000 0.562 42 A N -0.898 121.984 122.820 0.104 0.000 1.948 42 A HA 0.138 4.455 4.320 -0.004 0.000 0.220 42 A C 3.073 180.735 177.584 0.130 0.000 1.177 42 A CA 3.626 55.738 52.037 0.125 0.000 0.636 42 A CB -1.117 17.971 19.000 0.146 0.000 0.815 42 A HN 2.429 nan 8.150 nan 0.000 0.449 43 A N -0.708 122.181 122.820 0.115 0.000 1.884 43 A HA -0.141 4.177 4.320 -0.004 0.000 0.219 43 A C 2.265 179.907 177.584 0.096 0.000 1.197 43 A CA 2.434 54.532 52.037 0.101 0.000 0.637 43 A CB -1.002 18.057 19.000 0.099 0.000 0.827 43 A HN 0.529 nan 8.150 nan 0.000 0.450 44 V N -0.802 119.172 119.914 0.101 0.000 2.426 44 V HA -0.059 4.059 4.120 -0.004 0.000 0.242 44 V C 2.284 178.413 176.094 0.059 0.000 1.036 44 V CA 1.547 63.891 62.300 0.074 0.000 1.044 44 V CB -0.584 31.280 31.823 0.067 0.000 0.688 44 V HN 0.511 nan 8.190 nan 0.000 0.462 45 L N -0.427 120.837 121.223 0.068 0.000 2.554 45 L HA 0.119 4.456 4.340 -0.004 0.000 0.226 45 L C 1.355 178.284 176.870 0.098 0.000 1.137 45 L CA 0.808 55.687 54.840 0.064 0.000 0.863 45 L CB -0.126 41.965 42.059 0.053 0.000 0.985 45 L HN 0.361 nan 8.230 nan 0.000 0.451 46 D N -2.044 118.440 120.400 0.140 0.000 2.042 46 D HA 0.013 4.650 4.640 -0.004 0.000 0.351 46 D C 0.698 177.196 176.300 0.331 0.000 1.053 46 D CA 0.203 54.330 54.000 0.212 0.000 0.903 46 D CB 0.741 41.651 40.800 0.183 0.000 1.749 46 D HN 0.118 nan 8.370 nan 0.000 0.537 47 D N 0.454 121.024 120.400 0.284 0.000 2.949 47 D HA 0.023 4.660 4.640 -0.004 0.000 0.247 47 D C 1.885 178.285 176.300 0.167 0.000 1.552 47 D CA -0.033 54.144 54.000 0.295 0.000 1.231 47 D CB -0.549 40.387 40.800 0.227 0.000 0.990 47 D HN 0.053 nan 8.370 nan 0.000 0.270 48 C N 1.510 120.859 119.300 0.081 0.000 2.386 48 C HA -0.127 4.331 4.460 -0.004 0.000 0.279 48 C C 2.831 177.816 174.990 -0.008 0.000 1.208 48 C CA 1.144 60.175 59.018 0.022 0.000 1.747 48 C CB -0.938 26.816 27.740 0.023 0.000 2.046 48 C HN 0.181 nan 8.230 nan 0.000 0.453 49 V N 1.931 121.849 119.914 0.006 0.000 2.490 49 V HA -0.091 4.026 4.120 -0.004 0.000 0.250 49 V C -0.242 175.826 176.094 -0.042 0.000 1.061 49 V CA 2.422 64.704 62.300 -0.031 0.000 1.064 49 V CB -1.737 30.079 31.823 -0.011 0.000 0.670 49 V HN 0.491 nan 8.190 nan 0.000 0.461 50 P HA -0.088 nan 4.420 nan 0.000 0.217 50 P C 2.097 179.360 177.300 -0.062 0.000 1.151 50 P CA 1.801 64.837 63.100 -0.107 0.000 0.828 50 P CB -0.085 31.599 31.700 -0.027 0.000 0.788 51 S N -0.987 114.783 115.700 0.116 0.000 2.371 51 S HA -0.084 4.384 4.470 -0.004 0.000 0.224 51 S C 1.860 176.462 174.600 0.004 0.000 1.029 51 S CA 1.014 59.312 58.200 0.163 0.000 0.978 51 S CB -0.776 62.462 63.200 0.063 0.000 0.833 51 S HN -0.085 nan 8.310 nan 0.000 0.466 52 K N 1.568 121.892 120.400 -0.127 0.000 2.025 52 K HA 0.115 4.433 4.320 -0.004 0.000 0.207 52 K C 2.408 178.915 176.600 -0.155 0.000 1.049 52 K CA 1.753 57.888 56.287 -0.254 0.000 0.933 52 K CB -1.502 30.742 32.500 -0.427 0.000 0.714 52 K HN 0.455 nan 8.250 nan 0.000 0.438 53 T N 1.067 115.558 114.554 -0.104 0.000 2.652 53 T HA -0.163 4.185 4.350 -0.004 0.000 0.267 53 T C 1.542 176.220 174.700 -0.038 0.000 1.039 53 T CA 1.535 63.587 62.100 -0.081 0.000 1.153 53 T CB -0.483 68.338 68.868 -0.078 0.000 0.863 53 T HN 0.178 nan 8.240 nan 0.000 0.428 54 F N 1.474 121.342 119.950 -0.138 0.000 2.025 54 F HA -0.150 4.374 4.527 -0.004 0.000 0.297 54 F C 2.108 177.864 175.800 -0.074 0.000 1.132 54 F CA 1.228 59.188 58.000 -0.066 0.000 1.191 54 F CB -0.664 38.375 39.000 0.065 0.000 0.963 54 F HN 0.076 nan 8.300 nan 0.000 0.481 55 I N 0.320 120.881 120.570 -0.015 0.000 2.185 55 I HA -0.411 3.756 4.170 -0.004 0.000 0.246 55 I C 2.666 178.672 176.117 -0.185 0.000 1.088 55 I CA 1.501 62.721 61.300 -0.133 0.000 1.347 55 I CB -0.912 37.039 38.000 -0.082 0.000 1.041 55 I HN 0.333 nan 8.210 nan 0.000 0.415 56 A N -0.402 122.322 122.820 -0.159 0.000 1.883 56 A HA -0.258 4.060 4.320 -0.004 0.000 0.217 56 A C 2.469 179.954 177.584 -0.165 0.000 1.186 56 A CA 2.412 54.364 52.037 -0.143 0.000 0.624 56 A CB -0.937 17.986 19.000 -0.129 0.000 0.822 56 A HN 0.397 nan 8.150 nan 0.000 0.444 57 S N -0.939 114.638 115.700 -0.206 0.000 2.383 57 S HA -0.139 4.328 4.470 -0.004 0.000 0.229 57 S C 2.054 176.500 174.600 -0.258 0.000 1.030 57 S CA 1.740 59.807 58.200 -0.222 0.000 1.002 57 S CB -0.509 62.543 63.200 -0.248 0.000 0.829 57 S HN 0.704 nan 8.310 nan 0.000 0.467 58 T N 1.294 115.636 114.554 -0.353 0.000 2.759 58 T HA -0.072 4.276 4.350 -0.004 0.000 0.269 58 T C 1.957 176.550 174.700 -0.177 0.000 1.042 58 T CA 1.253 63.164 62.100 -0.315 0.000 1.140 58 T CB -0.811 67.823 68.868 -0.391 0.000 0.864 58 T HN 0.559 nan 8.240 nan 0.000 0.455 59 G N 1.727 110.438 108.800 -0.149 0.000 2.599 59 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.219 59 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.219 59 G C 1.431 176.278 174.900 -0.088 0.000 1.193 59 G CA 1.175 46.215 45.100 -0.101 0.000 0.778 59 G HN 0.486 nan 8.290 nan 0.000 0.589 60 L N -0.092 121.072 121.223 -0.098 0.000 2.058 60 L HA -0.280 4.057 4.340 -0.004 0.000 0.226 60 L C 2.939 179.768 176.870 -0.068 0.000 1.089 60 L CA 2.175 56.964 54.840 -0.085 0.000 0.799 60 L CB -0.448 41.556 42.059 -0.091 0.000 0.900 60 L HN 0.210 nan 8.230 nan 0.000 0.442 61 R N -0.906 119.552 120.500 -0.070 0.000 2.159 61 R HA -0.170 4.167 4.340 -0.004 0.000 0.237 61 R C 2.174 178.455 176.300 -0.030 0.000 1.131 61 R CA 1.816 57.888 56.100 -0.047 0.000 0.982 61 R CB -0.236 30.036 30.300 -0.047 0.000 0.868 61 R HN 0.376 nan 8.270 nan 0.000 0.453 62 T N 0.384 114.917 114.554 -0.035 0.000 2.668 62 T HA -0.109 4.239 4.350 -0.004 0.000 0.262 62 T C 1.299 175.993 174.700 -0.010 0.000 1.045 62 T CA 1.341 63.430 62.100 -0.019 0.000 1.152 62 T CB -0.054 68.799 68.868 -0.025 0.000 0.864 62 T HN 0.376 nan 8.240 nan 0.000 0.419 63 E N 0.218 120.402 120.200 -0.026 0.000 2.401 63 E HA 0.000 4.348 4.350 -0.004 0.000 0.199 63 E C 1.937 178.521 176.600 -0.028 0.000 1.023 63 E CA 0.303 56.687 56.400 -0.027 0.000 0.859 63 E CB -0.063 29.604 29.700 -0.056 0.000 0.780 63 E HN 0.386 nan 8.360 nan 0.000 0.523 64 L N 0.343 121.551 121.223 -0.025 0.000 2.049 64 L HA -0.091 4.246 4.340 -0.004 0.000 0.203 64 L C 2.525 179.404 176.870 0.015 0.000 1.074 64 L CA 1.013 55.841 54.840 -0.019 0.000 0.749 64 L CB -0.235 41.810 42.059 -0.023 0.000 0.907 64 L HN 0.048 nan 8.230 nan 0.000 0.439 65 R N 0.212 120.724 120.500 0.021 0.000 2.341 65 R HA -0.164 4.173 4.340 -0.004 0.000 0.213 65 R C 2.018 178.361 176.300 0.072 0.000 1.082 65 R CA 1.157 57.280 56.100 0.039 0.000 1.017 65 R CB -0.320 29.996 30.300 0.026 0.000 0.860 65 R HN 0.253 nan 8.270 nan 0.000 0.473 66 R N -0.055 120.497 120.500 0.087 0.000 2.334 66 R HA 0.166 4.504 4.340 -0.004 0.000 0.212 66 R C 1.480 177.891 176.300 0.185 0.000 0.897 66 R CA 0.680 56.892 56.100 0.186 0.000 1.056 66 R CB 0.240 30.636 30.300 0.160 0.000 1.046 66 R HN 0.313 nan 8.270 nan 0.000 0.513 67 A N 1.989 124.860 122.820 0.086 0.000 1.898 67 A HA 0.026 4.343 4.320 -0.004 0.000 0.216 67 A C -0.730 176.894 177.584 0.066 0.000 1.181 67 A CA 0.513 52.583 52.037 0.054 0.000 0.620 67 A CB -1.034 17.976 19.000 0.016 0.000 0.819 67 A HN 0.218 nan 8.150 nan 0.000 0.442 68 P HA -0.243 nan 4.420 nan 0.000 0.216 68 P C 1.322 178.667 177.300 0.075 0.000 1.154 68 P CA 1.744 64.873 63.100 0.047 0.000 0.865 68 P CB -0.333 31.481 31.700 0.190 0.000 0.789 69 H N -1.134 117.954 119.070 0.029 0.000 2.529 69 H HA 0.084 4.638 4.556 -0.004 0.000 0.277 69 H C 1.510 176.843 175.328 0.008 0.000 0.999 69 H CA 0.655 56.723 56.048 0.033 0.000 1.256 69 H CB -1.140 28.642 29.762 0.035 0.000 1.402 69 H HN 0.177 nan 8.280 nan 0.000 0.566 70 L N 0.565 121.560 121.223 -0.381 0.000 2.627 70 L HA 0.146 4.483 4.340 -0.004 0.000 0.233 70 L C 1.491 178.271 176.870 -0.151 0.000 1.144 70 L CA 0.657 55.340 54.840 -0.261 0.000 0.892 70 L CB 0.092 42.052 42.059 -0.167 0.000 1.039 70 L HN 0.653 nan 8.230 nan 0.000 0.442 71 G N -0.576 108.058 108.800 -0.276 0.000 2.176 71 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.232 71 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.232 71 G C 0.025 174.391 174.900 -0.889 0.000 0.986 71 G CA -0.477 44.302 45.100 -0.534 0.000 0.643 71 G HN 0.192 nan 8.290 nan 0.000 0.522 72 F N 3.249 122.921 119.950 -0.462 0.000 2.347 72 F HA 0.607 5.132 4.527 -0.004 0.000 0.366 72 F C 0.877 176.418 175.800 -0.431 0.000 1.107 72 F CA -1.184 56.592 58.000 -0.374 0.000 1.058 72 F CB 0.732 39.622 39.000 -0.184 0.000 1.236 72 F HN 0.048 nan 8.300 nan 0.000 0.456 81 I N 2.950 123.514 120.570 -0.008 0.000 2.269 81 I HA 0.075 4.242 4.170 -0.004 0.000 0.293 81 I C 0.135 176.241 176.117 -0.020 0.000 1.106 81 I CA 0.079 61.367 61.300 -0.021 0.000 1.248 81 I CB 0.433 38.423 38.000 -0.017 0.000 1.444 81 I HN 0.529 nan 8.210 nan 0.000 0.497 82 S N 6.880 122.563 115.700 -0.028 0.000 2.409 82 S HA 0.230 4.697 4.470 -0.004 0.000 0.308 82 S C 1.299 175.866 174.600 -0.055 0.000 1.080 82 S CA -0.728 57.457 58.200 -0.026 0.000 1.081 82 S CB 0.863 64.053 63.200 -0.016 0.000 1.009 82 S HN 0.725 nan 8.310 nan 0.000 0.502 83 L N 3.119 124.302 121.223 -0.065 0.000 2.021 83 L HA -0.058 4.279 4.340 -0.004 0.000 0.215 83 L C -0.691 176.019 176.870 -0.266 0.000 1.074 83 L CA 1.885 56.623 54.840 -0.170 0.000 0.760 83 L CB -1.453 40.541 42.059 -0.109 0.000 0.889 83 L HN 0.483 nan 8.230 nan 0.000 0.433 84 P HA -0.225 nan 4.420 nan 0.000 0.216 84 P C 1.352 178.672 177.300 0.034 0.000 1.153 84 P CA 1.546 64.660 63.100 0.024 0.000 0.858 84 P CB -0.081 31.651 31.700 0.053 0.000 0.789 85 Q N -0.899 118.899 119.800 -0.003 0.000 2.123 85 Q HA -0.060 4.277 4.340 -0.004 0.000 0.199 85 Q C 2.232 178.238 176.000 0.011 0.000 0.966 85 Q CA 1.010 56.820 55.803 0.012 0.000 0.845 85 Q CB -0.859 27.877 28.738 -0.003 0.000 0.907 85 Q HN 0.275 nan 8.270 nan 0.000 0.439 86 I N 1.146 121.693 120.570 -0.039 0.000 2.194 86 I HA -0.323 3.845 4.170 -0.004 0.000 0.246 86 I C 2.128 178.318 176.117 0.121 0.000 1.093 86 I CA 1.725 63.011 61.300 -0.022 0.000 1.355 86 I CB -0.466 37.478 38.000 -0.094 0.000 1.046 86 I HN 0.349 nan 8.210 nan 0.000 0.413 87 H N -0.029 119.122 119.070 0.135 0.000 2.423 87 H HA -0.068 4.486 4.556 -0.004 0.000 0.297 87 H C 2.349 177.720 175.328 0.072 0.000 1.075 87 H CA 0.712 56.848 56.048 0.147 0.000 1.342 87 H CB 0.104 29.978 29.762 0.186 0.000 1.395 87 H HN 0.386 nan 8.280 nan 0.000 0.530 88 A N 1.283 124.207 122.820 0.173 0.000 1.898 88 A HA -0.169 4.149 4.320 -0.004 0.000 0.216 88 A C 2.274 179.892 177.584 0.055 0.000 1.181 88 A CA 1.150 53.243 52.037 0.094 0.000 0.620 88 A CB -0.408 18.630 19.000 0.062 0.000 0.819 88 A HN 0.262 nan 8.150 nan 0.000 0.442 89 R N -0.117 120.410 120.500 0.045 0.000 2.096 89 R HA -0.096 4.241 4.340 -0.004 0.000 0.235 89 R C 1.936 178.235 176.300 -0.002 0.000 1.127 89 R CA 1.815 57.922 56.100 0.011 0.000 0.968 89 R CB -0.439 29.859 30.300 -0.003 0.000 0.861 89 R HN 0.352 nan 8.270 nan 0.000 0.440 90 V N 1.660 121.579 119.914 0.007 0.000 2.270 90 V HA -0.236 3.882 4.120 -0.004 0.000 0.245 90 V C 2.313 178.361 176.094 -0.075 0.000 1.043 90 V CA 1.957 64.211 62.300 -0.077 0.000 1.014 90 V CB -0.386 31.320 31.823 -0.195 0.000 0.645 90 V HN 0.373 nan 8.190 nan 0.000 0.447 91 K N -0.514 119.871 120.400 -0.025 0.000 2.097 91 K HA -0.168 4.149 4.320 -0.004 0.000 0.206 91 K C 2.253 178.852 176.600 -0.002 0.000 1.049 91 K CA 1.826 58.112 56.287 -0.001 0.000 0.933 91 K CB -0.516 32.004 32.500 0.034 0.000 0.717 91 K HN 0.389 nan 8.250 nan 0.000 0.442 92 T N 2.011 116.565 114.554 0.000 0.000 2.708 92 T HA -0.083 4.265 4.350 -0.004 0.000 0.266 92 T C 1.777 176.468 174.700 -0.014 0.000 1.037 92 T CA 0.906 63.004 62.100 -0.003 0.000 1.146 92 T CB -0.101 68.767 68.868 0.001 0.000 0.865 92 T HN 0.177 nan 8.240 nan 0.000 0.435 93 L N 0.273 121.482 121.223 -0.023 0.000 2.156 93 L HA 0.068 4.405 4.340 -0.004 0.000 0.208 93 L C 2.606 179.459 176.870 -0.028 0.000 1.095 93 L CA 1.143 55.965 54.840 -0.029 0.000 0.770 93 L CB -0.433 41.602 42.059 -0.039 0.000 0.914 93 L HN 0.252 nan 8.230 nan 0.000 0.439 94 A N -0.092 122.712 122.820 -0.028 0.000 1.855 94 A HA -0.149 4.169 4.320 -0.004 0.000 0.215 94 A C 2.445 180.022 177.584 -0.012 0.000 1.191 94 A CA 1.571 53.597 52.037 -0.018 0.000 0.613 94 A CB -0.969 18.021 19.000 -0.016 0.000 0.829 94 A HN 0.519 nan 8.150 nan 0.000 0.442 95 A N -0.115 122.700 122.820 -0.009 0.000 1.908 95 A HA 0.124 4.442 4.320 -0.004 0.000 0.218 95 A C 2.497 180.070 177.584 -0.019 0.000 1.181 95 A CA 2.222 54.254 52.037 -0.010 0.000 0.627 95 A CB -1.034 17.964 19.000 -0.005 0.000 0.818 95 A HN 1.097 nan 8.150 nan 0.000 0.445 96 A N -1.586 121.222 122.820 -0.021 0.000 1.933 96 A HA -0.180 4.137 4.320 -0.004 0.000 0.218 96 A C 2.163 179.726 177.584 -0.034 0.000 1.175 96 A CA 1.820 53.842 52.037 -0.026 0.000 0.628 96 A CB -0.448 18.538 19.000 -0.024 0.000 0.814 96 A HN 0.448 nan 8.150 nan 0.000 0.444 97 Q N -0.114 119.666 119.800 -0.033 0.000 2.020 97 Q HA -0.140 4.198 4.340 -0.004 0.000 0.202 97 Q C 2.519 178.481 176.000 -0.065 0.000 0.982 97 Q CA 1.831 57.609 55.803 -0.041 0.000 0.838 97 Q CB -0.866 27.857 28.738 -0.024 0.000 0.899 97 Q HN 0.620 nan 8.270 nan 0.000 0.423 98 S N -0.042 115.626 115.700 -0.052 0.000 2.374 98 S HA -0.209 4.259 4.470 -0.004 0.000 0.227 98 S C 1.890 176.442 174.600 -0.079 0.000 1.037 98 S CA 1.612 59.771 58.200 -0.068 0.000 1.024 98 S CB -0.239 62.940 63.200 -0.035 0.000 0.861 98 S HN 0.447 nan 8.310 nan 0.000 0.456 99 A N 1.388 124.174 122.820 -0.057 0.000 1.877 99 A HA -0.117 4.201 4.320 -0.004 0.000 0.216 99 A C 1.908 179.450 177.584 -0.069 0.000 1.186 99 A CA 1.981 53.985 52.037 -0.054 0.000 0.620 99 A CB -1.161 17.817 19.000 -0.037 0.000 0.822 99 A HN 0.560 nan 8.150 nan 0.000 0.443 100 D N 0.004 120.362 120.400 -0.071 0.000 2.116 100 D HA -0.170 4.468 4.640 -0.004 0.000 0.193 100 D C 1.741 177.972 176.300 -0.115 0.000 0.998 100 D CA 1.426 55.380 54.000 -0.076 0.000 0.836 100 D CB -0.380 40.381 40.800 -0.065 0.000 0.951 100 D HN 0.530 nan 8.370 nan 0.000 0.449 101 I N 0.604 121.064 120.570 -0.183 0.000 2.315 101 I HA -0.213 3.954 4.170 -0.004 0.000 0.248 101 I C 2.153 178.134 176.117 -0.227 0.000 1.117 101 I CA 1.046 62.159 61.300 -0.310 0.000 1.404 101 I CB -0.202 37.440 38.000 -0.597 0.000 1.071 101 I HN -0.024 nan 8.210 nan 0.000 0.419 102 T N 0.572 115.031 114.554 -0.157 0.000 2.833 102 T HA -0.107 4.240 4.350 -0.004 0.000 0.269 102 T C 2.004 176.658 174.700 -0.075 0.000 1.054 102 T CA 1.235 63.273 62.100 -0.102 0.000 1.135 102 T CB -0.243 68.582 68.868 -0.072 0.000 0.869 102 T HN 0.458 nan 8.240 nan 0.000 0.466 103 A N 1.236 124.012 122.820 -0.074 0.000 1.872 103 A HA -0.088 4.230 4.320 -0.004 0.000 0.214 103 A C 2.298 179.853 177.584 -0.048 0.000 1.187 103 A CA 1.467 53.474 52.037 -0.050 0.000 0.614 103 A CB -0.743 18.231 19.000 -0.044 0.000 0.826 103 A HN 0.476 nan 8.150 nan 0.000 0.442 104 Q N -0.452 119.310 119.800 -0.063 0.000 2.112 104 Q HA -0.184 4.154 4.340 -0.004 0.000 0.206 104 Q C 2.008 177.989 176.000 -0.032 0.000 0.987 104 Q CA 1.742 57.518 55.803 -0.046 0.000 0.858 104 Q CB -0.280 28.425 28.738 -0.056 0.000 0.905 104 Q HN 0.691 nan 8.270 nan 0.000 0.420 105 L N -0.208 120.987 121.223 -0.047 0.000 2.017 105 L HA -0.230 4.107 4.340 -0.004 0.000 0.208 105 L C 2.273 179.135 176.870 -0.013 0.000 1.073 105 L CA 0.597 55.424 54.840 -0.022 0.000 0.745 105 L CB -0.400 41.642 42.059 -0.028 0.000 0.894 105 L HN 0.259 nan 8.230 nan 0.000 0.432 106 L N -0.142 121.069 121.223 -0.020 0.000 2.083 106 L HA -0.187 4.150 4.340 -0.004 0.000 0.209 106 L C 2.676 179.543 176.870 -0.006 0.000 1.083 106 L CA 1.982 56.815 54.840 -0.011 0.000 0.752 106 L CB -0.883 41.168 42.059 -0.014 0.000 0.899 106 L HN 0.382 nan 8.230 nan 0.000 0.433 107 S N -2.008 113.687 115.700 -0.008 0.000 2.660 107 S HA -0.019 4.448 4.470 -0.004 0.000 0.223 107 S C 1.248 175.848 174.600 0.000 0.000 0.963 107 S CA 0.384 58.581 58.200 -0.004 0.000 0.932 107 S CB -0.243 62.952 63.200 -0.007 0.000 0.775 107 S HN 0.333 nan 8.310 nan 0.000 0.531 108 M N 0.290 119.892 119.600 0.003 0.000 2.504 108 M HA 0.308 4.786 4.480 -0.004 0.000 0.370 108 M C 1.374 177.682 176.300 0.012 0.000 1.110 108 M CA 0.563 55.868 55.300 0.008 0.000 0.938 108 M CB 0.295 32.901 32.600 0.011 0.000 1.460 108 M HN 0.563 nan 8.290 nan 0.000 0.535 109 G N 1.039 109.845 108.800 0.010 0.000 2.205 109 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.261 109 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.261 109 G C 0.218 175.127 174.900 0.016 0.000 0.980 109 G CA 0.197 45.306 45.100 0.014 0.000 0.632 109 G HN 0.342 nan 8.290 nan 0.000 0.533 110 V N 1.816 121.738 119.914 0.013 0.000 2.540 110 V HA 0.216 4.334 4.120 -0.004 0.000 0.297 110 V C 1.013 177.113 176.094 0.010 0.000 1.024 110 V CA 0.715 63.023 62.300 0.013 0.000 1.105 110 V CB 1.475 33.305 31.823 0.011 0.000 0.938 110 V HN 0.571 nan 8.190 nan 0.000 0.482 111 Q N 3.932 123.739 119.800 0.012 0.000 2.286 111 Q HA 0.394 4.731 4.340 -0.004 0.000 0.257 111 Q C -1.146 174.852 176.000 -0.003 0.000 0.941 111 Q CA -0.419 55.391 55.803 0.012 0.000 0.912 111 Q CB 1.347 30.100 28.738 0.025 0.000 1.192 111 Q HN 0.650 nan 8.270 nan 0.000 0.410 112 V N 6.842 126.754 119.914 -0.003 0.000 2.326 112 V HA 0.377 4.495 4.120 -0.004 0.000 0.281 112 V C -0.161 175.926 176.094 -0.012 0.000 1.015 112 V CA -0.529 61.763 62.300 -0.012 0.000 0.823 112 V CB 0.949 32.764 31.823 -0.012 0.000 1.009 112 V HN 0.718 nan 8.190 nan 0.000 0.436 113 I N 3.829 124.383 120.570 -0.027 0.000 2.359 113 I HA 0.631 4.799 4.170 -0.004 0.000 0.294 113 I C 0.688 176.797 176.117 -0.014 0.000 0.987 113 I CA -0.500 60.789 61.300 -0.019 0.000 1.225 113 I CB 1.766 39.742 38.000 -0.041 0.000 1.366 113 I HN 0.635 nan 8.210 nan 0.000 0.466 114 A N 5.167 127.987 122.820 -0.001 0.000 2.302 114 A HA 0.801 5.119 4.320 -0.004 0.000 0.295 114 A C 0.325 177.913 177.584 0.006 0.000 1.235 114 A CA 0.072 52.110 52.037 0.001 0.000 0.876 114 A CB 0.135 19.137 19.000 0.004 0.000 1.133 114 A HN 0.998 nan 8.150 nan 0.000 0.533 115 G N 1.190 109.993 108.800 0.004 0.000 2.321 115 G HA2 0.399 4.357 3.960 -0.004 0.000 0.298 115 G HA3 0.399 4.357 3.960 -0.004 0.000 0.298 115 G C -1.045 173.859 174.900 0.006 0.000 1.385 115 G CA -0.969 44.136 45.100 0.009 0.000 0.856 115 G HN 0.859 nan 8.290 nan 0.000 0.584 116 R N -0.412 120.094 120.500 0.010 0.000 2.486 116 R HA 0.665 5.002 4.340 -0.004 0.000 0.286 116 R C 0.557 176.864 176.300 0.011 0.000 0.999 116 R CA 0.191 56.297 56.100 0.009 0.000 0.993 116 R CB 1.277 31.583 30.300 0.010 0.000 1.084 116 R HN 0.913 nan 8.270 nan 0.000 0.487 117 G N 0.929 109.733 108.800 0.007 0.000 2.509 117 G HA2 0.426 4.383 3.960 -0.004 0.000 0.328 117 G HA3 0.426 4.383 3.960 -0.004 0.000 0.328 117 G C -1.372 173.537 174.900 0.015 0.000 1.194 117 G CA -0.309 44.797 45.100 0.009 0.000 0.967 117 G HN 0.608 nan 8.290 nan 0.000 0.488 118 E N 0.064 120.278 120.200 0.022 0.000 2.381 118 E HA 0.241 4.588 4.350 -0.004 0.000 0.286 118 E C -1.203 175.414 176.600 0.028 0.000 0.960 118 E CA -0.675 55.738 56.400 0.021 0.000 0.793 118 E CB 1.748 31.461 29.700 0.022 0.000 1.225 118 E HN 0.380 nan 8.360 nan 0.000 0.420 119 L N 5.127 126.362 121.223 0.020 0.000 2.426 119 L HA 0.314 4.651 4.340 -0.004 0.000 0.271 119 L C 0.855 177.748 176.870 0.038 0.000 1.169 119 L CA 0.265 55.121 54.840 0.027 0.000 0.836 119 L CB 0.581 42.644 42.059 0.007 0.000 1.112 119 L HN 0.640 nan 8.230 nan 0.000 0.465 120 I N -2.473 118.129 120.570 0.054 0.000 3.817 120 I HA 0.286 4.454 4.170 -0.004 0.000 0.322 120 I C -0.427 175.722 176.117 0.054 0.000 1.512 120 I CA -0.608 60.720 61.300 0.048 0.000 1.066 120 I CB 0.566 38.592 38.000 0.043 0.000 1.336 120 I HN 0.335 nan 8.210 nan 0.000 0.539 121 D N 2.457 122.902 120.400 0.074 0.000 2.793 121 D HA -0.048 4.590 4.640 -0.004 0.000 0.230 121 D C 1.395 177.724 176.300 0.049 0.000 1.139 121 D CA 0.650 54.700 54.000 0.082 0.000 0.838 121 D CB 1.198 42.077 40.800 0.132 0.000 1.149 121 D HN 0.234 nan 8.370 nan 0.000 0.526 122 S N 0.989 116.710 115.700 0.035 0.000 2.392 122 S HA -0.120 4.347 4.470 -0.004 0.000 0.232 122 S C 0.907 175.518 174.600 0.020 0.000 1.041 122 S CA 1.135 59.348 58.200 0.022 0.000 1.026 122 S CB 0.192 63.400 63.200 0.013 0.000 0.845 122 S HN 0.567 nan 8.310 nan 0.000 0.465 123 T N -0.862 113.705 114.554 0.022 0.000 2.932 123 T HA 0.328 4.676 4.350 -0.004 0.000 0.318 123 T C -2.481 172.236 174.700 0.028 0.000 1.265 123 T CA -0.982 61.129 62.100 0.019 0.000 1.036 123 T CB 1.789 70.662 68.868 0.009 0.000 1.209 123 T HN -0.222 nan 8.240 nan 0.000 0.484 124 P HA -0.012 nan 4.420 nan 0.000 0.218 124 P C 0.992 178.315 177.300 0.039 0.000 1.146 124 P CA 0.853 63.977 63.100 0.040 0.000 0.820 124 P CB 0.145 31.861 31.700 0.027 0.000 0.778 125 G N -1.290 107.519 108.800 0.016 0.000 3.820 125 G HA2 0.271 4.229 3.960 -0.004 0.000 0.293 125 G HA3 0.271 4.229 3.960 -0.004 0.000 0.293 125 G C -0.029 174.853 174.900 -0.030 0.000 1.152 125 G CA -0.280 44.822 45.100 0.004 0.000 0.921 125 G HN 0.147 nan 8.290 nan 0.000 0.544 126 L N 0.751 121.938 121.223 -0.059 0.000 2.397 126 L HA 0.317 4.654 4.340 -0.004 0.000 0.271 126 L C 1.674 178.375 176.870 -0.283 0.000 1.148 126 L CA -0.504 54.246 54.840 -0.149 0.000 0.825 126 L CB 1.586 43.548 42.059 -0.161 0.000 1.117 126 L HN 0.219 nan 8.230 nan 0.000 0.456 127 A N 3.912 126.602 122.820 -0.217 0.000 1.935 127 A HA -0.010 4.307 4.320 -0.004 0.000 0.214 127 A C 1.268 178.674 177.584 -0.297 0.000 1.178 127 A CA 0.631 52.551 52.037 -0.195 0.000 0.640 127 A CB 0.017 18.965 19.000 -0.086 0.000 0.825 127 A HN 0.748 nan 8.150 nan 0.000 0.447 128 R N 0.785 121.127 120.500 -0.264 0.000 2.265 128 R HA 0.340 4.677 4.340 -0.004 0.000 0.328 128 R C -0.774 175.392 176.300 -0.224 0.000 0.969 128 R CA -0.539 55.455 56.100 -0.175 0.000 0.832 128 R CB 0.261 30.526 30.300 -0.060 0.000 1.139 128 R HN 0.564 nan 8.270 nan 0.000 0.457 129 H N 2.677 121.768 119.070 0.035 0.000 2.505 129 H HA 0.351 4.905 4.556 -0.004 0.000 0.358 129 H C -0.217 175.136 175.328 0.042 0.000 1.304 129 H CA -0.443 55.627 56.048 0.036 0.000 1.393 129 H CB 1.151 30.936 29.762 0.039 0.000 1.591 129 H HN 0.364 nan 8.280 nan 0.000 0.595 130 R N 0.369 120.987 120.500 0.197 0.000 2.621 130 R HA 0.478 4.816 4.340 -0.004 0.000 0.284 130 R C -1.362 175.008 176.300 0.116 0.000 0.998 130 R CA -0.566 55.610 56.100 0.127 0.000 0.895 130 R CB 1.411 31.761 30.300 0.083 0.000 1.195 130 R HN 0.493 nan 8.270 nan 0.000 0.450 131 I N 3.543 124.188 120.570 0.125 0.000 2.468 131 I HA 0.269 4.437 4.170 -0.004 0.000 0.285 131 I C -0.547 175.660 176.117 0.150 0.000 1.039 131 I CA -0.621 60.747 61.300 0.113 0.000 1.074 131 I CB 1.889 39.943 38.000 0.091 0.000 1.228 131 I HN 0.384 nan 8.210 nan 0.000 0.436 132 K N 6.156 126.618 120.400 0.104 0.000 2.258 132 K HA 0.707 5.024 4.320 -0.004 0.000 0.284 132 K C -0.706 175.954 176.600 0.100 0.000 1.051 132 K CA -0.319 56.032 56.287 0.106 0.000 0.923 132 K CB 1.276 33.813 32.500 0.062 0.000 1.046 132 K HN 0.680 nan 8.250 nan 0.000 0.474 133 A N 3.814 126.714 122.820 0.134 0.000 2.258 133 A HA 0.356 4.674 4.320 -0.004 0.000 0.316 133 A C -0.753 176.873 177.584 0.069 0.000 1.279 133 A CA -0.631 51.456 52.037 0.084 0.000 0.876 133 A CB 0.975 20.020 19.000 0.075 0.000 1.170 133 A HN 0.719 nan 8.150 nan 0.000 0.520 134 T N 2.597 117.176 114.554 0.042 0.000 2.758 134 T HA 0.574 4.922 4.350 -0.004 0.000 0.285 134 T C 0.530 175.246 174.700 0.026 0.000 0.981 134 T CA 0.094 62.214 62.100 0.033 0.000 0.965 134 T CB 1.274 70.157 68.868 0.025 0.000 0.927 134 T HN 0.981 nan 8.240 nan 0.000 0.448 135 A N 2.331 125.167 122.820 0.027 0.000 2.332 135 A HA 0.711 5.028 4.320 -0.004 0.000 0.258 135 A C 1.642 179.234 177.584 0.015 0.000 1.087 135 A CA -0.145 51.905 52.037 0.021 0.000 0.802 135 A CB -0.030 18.983 19.000 0.023 0.000 1.042 135 A HN 0.976 nan 8.150 nan 0.000 0.489 136 A N 0.122 122.949 122.820 0.012 0.000 1.969 136 A HA -0.040 4.277 4.320 -0.004 0.000 0.218 136 A C 1.040 178.629 177.584 0.009 0.000 1.169 136 A CA 1.484 53.527 52.037 0.009 0.000 0.635 136 A CB -0.393 18.611 19.000 0.007 0.000 0.810 136 A HN 0.747 nan 8.150 nan 0.000 0.445 137 D N -0.164 120.242 120.400 0.010 0.000 2.370 137 D HA 0.189 4.827 4.640 -0.004 0.000 0.256 137 D C 1.581 177.887 176.300 0.011 0.000 1.197 137 D CA 0.999 55.005 54.000 0.010 0.000 0.922 137 D CB -0.456 40.351 40.800 0.011 0.000 0.911 137 D HN 0.556 nan 8.370 nan 0.000 0.517 138 G N 1.124 109.930 108.800 0.010 0.000 2.826 138 G HA2 -0.406 3.552 3.960 -0.004 0.000 0.235 138 G HA3 -0.406 3.552 3.960 -0.004 0.000 0.235 138 G C 0.768 175.676 174.900 0.014 0.000 1.159 138 G CA 0.935 46.041 45.100 0.011 0.000 0.756 138 G HN 0.530 nan 8.290 nan 0.000 0.525 139 S N 0.703 116.412 115.700 0.015 0.000 2.559 139 S HA 0.446 4.914 4.470 -0.004 0.000 0.282 139 S C 0.392 175.007 174.600 0.025 0.000 1.336 139 S CA 0.885 59.096 58.200 0.018 0.000 1.037 139 S CB 1.247 64.459 63.200 0.019 0.000 0.853 139 S HN 1.853 nan 8.310 nan 0.000 0.523 140 T N -2.075 112.495 114.554 0.026 0.000 2.916 140 T HA 0.807 5.154 4.350 -0.004 0.000 0.292 140 T C -0.626 174.099 174.700 0.041 0.000 1.064 140 T CA -0.508 61.614 62.100 0.037 0.000 1.011 140 T CB 1.615 70.501 68.868 0.030 0.000 1.152 140 T HN 1.411 nan 8.240 nan 0.000 0.510 141 S N 0.066 115.807 115.700 0.067 0.000 2.543 141 S HA 0.541 5.009 4.470 -0.004 0.000 0.273 141 S C -1.441 173.194 174.600 0.058 0.000 1.152 141 S CA -1.019 57.209 58.200 0.047 0.000 0.910 141 S CB 1.519 64.796 63.200 0.129 0.000 1.105 141 S HN 0.861 nan 8.310 nan 0.000 0.465 142 E N 2.056 122.192 120.200 -0.107 0.000 2.191 142 E HA 0.473 4.820 4.350 -0.004 0.000 0.274 142 E C -0.865 175.551 176.600 -0.306 0.000 0.948 142 E CA -0.920 55.448 56.400 -0.052 0.000 0.802 142 E CB 1.198 30.881 29.700 -0.027 0.000 1.137 142 E HN 0.686 nan 8.360 nan 0.000 0.397 143 H N 1.362 120.449 119.070 0.027 0.000 2.667 143 H HA 0.210 4.763 4.556 -0.004 0.000 0.353 143 H C -0.601 174.750 175.328 0.039 0.000 1.072 143 H CA -0.815 55.251 56.048 0.030 0.000 1.214 143 H CB 1.719 31.499 29.762 0.029 0.000 1.600 143 H HN 0.355 nan 8.280 nan 0.000 0.527 144 E N 1.620 121.886 120.200 0.111 0.000 2.354 144 E HA 0.478 4.826 4.350 -0.004 0.000 0.269 144 E C -0.459 176.210 176.600 0.115 0.000 1.036 144 E CA -0.384 56.071 56.400 0.093 0.000 0.876 144 E CB 1.744 31.475 29.700 0.051 0.000 1.009 144 E HN 0.683 nan 8.360 nan 0.000 0.416 145 A N 3.026 125.920 122.820 0.123 0.000 2.381 145 A HA 0.332 4.650 4.320 -0.004 0.000 0.299 145 A C 0.100 177.773 177.584 0.150 0.000 1.049 145 A CA -0.650 51.466 52.037 0.131 0.000 0.715 145 A CB 0.991 20.076 19.000 0.141 0.000 1.222 145 A HN 0.451 nan 8.150 nan 0.000 0.428 146 D N 0.612 121.083 120.400 0.119 0.000 2.216 146 D HA 0.091 4.728 4.640 -0.004 0.000 0.208 146 D C 0.285 176.692 176.300 0.177 0.000 0.960 146 D CA 1.562 55.633 54.000 0.118 0.000 0.861 146 D CB 0.527 41.370 40.800 0.071 0.000 0.985 146 D HN 0.290 nan 8.370 nan 0.000 0.493 147 V N 1.341 121.348 119.914 0.155 0.000 2.604 147 V HA 0.385 4.503 4.120 -0.004 0.000 0.305 147 V C -0.126 176.057 176.094 0.149 0.000 1.043 147 V CA -0.716 61.695 62.300 0.185 0.000 0.888 147 V CB 2.724 34.620 31.823 0.121 0.000 0.995 147 V HN -0.255 nan 8.190 nan 0.000 0.429 148 V N 5.363 125.377 119.914 0.166 0.000 2.656 148 V HA 0.561 4.679 4.120 -0.004 0.000 0.307 148 V C -0.882 175.287 176.094 0.124 0.000 1.051 148 V CA -0.623 61.727 62.300 0.083 0.000 0.893 148 V CB 1.973 33.780 31.823 -0.027 0.000 0.999 148 V HN 0.691 nan 8.190 nan 0.000 0.426 149 L N 5.970 127.237 121.223 0.073 0.000 2.377 149 L HA 0.625 4.963 4.340 -0.004 0.000 0.270 149 L C -0.581 176.313 176.870 0.040 0.000 0.991 149 L CA -0.092 54.793 54.840 0.075 0.000 0.851 149 L CB 1.707 43.782 42.059 0.027 0.000 1.218 149 L HN 0.444 nan 8.230 nan 0.000 0.420 150 V N 5.191 125.130 119.914 0.041 0.000 2.415 150 V HA 0.548 4.666 4.120 -0.004 0.000 0.267 150 V C 0.872 176.985 176.094 0.032 0.000 1.042 150 V CA 0.461 62.777 62.300 0.026 0.000 1.000 150 V CB 0.583 32.418 31.823 0.020 0.000 1.015 150 V HN 0.907 nan 8.190 nan 0.000 0.478 151 A N 3.123 125.959 122.820 0.027 0.000 3.176 151 A HA 0.410 4.728 4.320 -0.004 0.000 0.265 151 A C 1.044 178.649 177.584 0.035 0.000 0.936 151 A CA 0.195 52.249 52.037 0.028 0.000 1.033 151 A CB 0.230 19.240 19.000 0.016 0.000 1.158 151 A HN 0.793 nan 8.150 nan 0.000 0.485 152 T N -2.628 111.950 114.554 0.040 0.000 3.129 152 T HA 0.440 4.788 4.350 -0.004 0.000 0.251 152 T C 1.287 176.020 174.700 0.056 0.000 1.117 152 T CA 0.868 62.993 62.100 0.043 0.000 1.034 152 T CB -0.326 68.563 68.868 0.035 0.000 0.968 152 T HN 2.024 nan 8.240 nan 0.000 0.526 153 G N 1.329 110.169 108.800 0.066 0.000 2.641 153 G HA2 0.219 4.177 3.960 -0.004 0.000 0.254 153 G HA3 0.219 4.177 3.960 -0.004 0.000 0.254 153 G C -0.130 174.829 174.900 0.100 0.000 1.315 153 G CA -0.300 44.850 45.100 0.083 0.000 0.907 153 G HN 1.380 nan 8.290 nan 0.000 0.572 154 A N -1.493 121.398 122.820 0.118 0.000 2.485 154 A HA 0.954 5.271 4.320 -0.004 0.000 0.292 154 A C -0.025 177.638 177.584 0.132 0.000 1.147 154 A CA 0.706 52.821 52.037 0.130 0.000 0.750 154 A CB 1.753 20.858 19.000 0.175 0.000 1.331 154 A HN 1.862 nan 8.150 nan 0.000 0.419 155 S N 0.387 116.155 115.700 0.113 0.000 2.600 155 S HA 0.701 5.168 4.470 -0.004 0.000 0.300 155 S C -2.874 171.791 174.600 0.107 0.000 1.087 155 S CA -1.112 57.141 58.200 0.088 0.000 0.965 155 S CB 1.651 64.866 63.200 0.025 0.000 1.089 155 S HN 0.490 nan 8.310 nan 0.000 0.496 156 P HA 0.101 nan 4.420 nan 0.000 0.266 156 P C -0.433 176.848 177.300 -0.033 0.000 1.215 156 P CA -0.073 62.986 63.100 -0.068 0.000 0.763 156 P CB 0.198 31.586 31.700 -0.520 0.000 0.806 157 R N 4.863 125.402 120.500 0.065 0.000 2.570 157 R HA 0.211 4.549 4.340 -0.004 0.000 0.277 157 R C -0.685 175.604 176.300 -0.018 0.000 1.039 157 R CA 0.200 56.318 56.100 0.030 0.000 1.065 157 R CB 0.063 30.405 30.300 0.069 0.000 0.964 157 R HN 0.442 nan 8.270 nan 0.000 0.428 158 I N 5.375 125.924 120.570 -0.035 0.000 2.436 158 I HA 0.162 4.330 4.170 -0.004 0.000 0.289 158 I C -0.691 175.404 176.117 -0.038 0.000 1.010 158 I CA -1.261 60.007 61.300 -0.055 0.000 1.098 158 I CB 1.867 39.823 38.000 -0.074 0.000 1.266 158 I HN 0.580 nan 8.210 nan 0.000 0.434 159 L N 10.293 131.493 121.223 -0.037 0.000 2.313 159 L HA 0.372 4.710 4.340 -0.004 0.000 0.282 159 L C -1.503 175.344 176.870 -0.039 0.000 1.092 159 L CA -1.284 53.538 54.840 -0.030 0.000 0.831 159 L CB 0.631 42.673 42.059 -0.027 0.000 1.159 159 L HN 0.332 nan 8.230 nan 0.000 0.442 160 P HA -0.076 nan 4.420 nan 0.000 0.228 160 P C 0.489 177.767 177.300 -0.037 0.000 1.151 160 P CA 0.840 63.919 63.100 -0.035 0.000 0.770 160 P CB 0.326 32.009 31.700 -0.029 0.000 0.786 161 S N -0.776 114.903 115.700 -0.036 0.000 2.517 161 S HA 0.341 4.808 4.470 -0.004 0.000 0.214 161 S C 1.502 176.074 174.600 -0.047 0.000 0.991 161 S CA 0.247 58.424 58.200 -0.038 0.000 0.906 161 S CB 0.239 63.418 63.200 -0.034 0.000 0.789 161 S HN 0.190 nan 8.310 nan 0.000 0.513 162 A N 1.362 124.151 122.820 -0.051 0.000 2.959 162 A HA 0.353 4.671 4.320 -0.004 0.000 0.280 162 A C 0.035 177.577 177.584 -0.070 0.000 0.953 162 A CA -0.456 51.544 52.037 -0.061 0.000 1.047 162 A CB 0.188 19.152 19.000 -0.059 0.000 1.147 162 A HN 0.206 nan 8.150 nan 0.000 0.489 163 Q N 1.587 121.347 119.800 -0.067 0.000 2.244 163 Q HA 0.124 4.461 4.340 -0.004 0.000 0.278 163 Q C -2.216 173.733 176.000 -0.086 0.000 1.093 163 Q CA -0.968 54.791 55.803 -0.074 0.000 0.916 163 Q CB 0.655 29.355 28.738 -0.064 0.000 1.159 163 Q HN 0.362 nan 8.270 nan 0.000 0.384 164 P HA -0.060 nan 4.420 nan 0.000 0.270 164 P C -0.235 177.003 177.300 -0.103 0.000 1.227 164 P CA 0.125 63.154 63.100 -0.119 0.000 0.788 164 P CB 0.717 32.323 31.700 -0.157 0.000 0.926 165 D N -0.719 119.621 120.400 -0.100 0.000 2.932 165 D HA 0.164 4.802 4.640 -0.004 0.000 0.294 165 D C 1.382 177.631 176.300 -0.085 0.000 1.119 165 D CA 1.010 54.961 54.000 -0.082 0.000 0.980 165 D CB -0.076 40.683 40.800 -0.069 0.000 1.361 165 D HN 0.575 nan 8.370 nan 0.000 0.466 166 G N 0.895 109.638 108.800 -0.095 0.000 2.231 166 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.206 166 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.206 166 G C 0.900 175.762 174.900 -0.064 0.000 0.996 166 G CA 0.381 45.421 45.100 -0.099 0.000 0.645 166 G HN 0.314 nan 8.290 nan 0.000 0.498 167 E N -0.484 119.691 120.200 -0.042 0.000 2.075 167 E HA 0.262 4.610 4.350 -0.004 0.000 0.193 167 E C 2.550 179.183 176.600 0.055 0.000 0.950 167 E CA 0.295 56.694 56.400 -0.001 0.000 0.859 167 E CB 0.333 30.020 29.700 -0.021 0.000 0.846 167 E HN 0.370 nan 8.360 nan 0.000 0.467 168 R N -0.448 120.044 120.500 -0.012 0.000 2.243 168 R HA 0.248 4.586 4.340 -0.004 0.000 0.193 168 R C 0.077 176.350 176.300 -0.045 0.000 0.933 168 R CA -0.075 55.996 56.100 -0.050 0.000 1.105 168 R CB 0.577 30.763 30.300 -0.191 0.000 1.169 168 R HN 0.012 nan 8.270 nan 0.000 0.599 169 I N 2.375 122.899 120.570 -0.077 0.000 2.301 169 I HA 0.209 4.377 4.170 -0.004 0.000 0.292 169 I C -0.670 175.380 176.117 -0.112 0.000 1.046 169 I CA 0.208 61.452 61.300 -0.094 0.000 1.282 169 I CB 1.006 38.948 38.000 -0.097 0.000 1.409 169 I HN -0.029 nan 8.210 nan 0.000 0.484 170 L N 5.500 126.640 121.223 -0.137 0.000 2.370 170 L HA 0.673 5.010 4.340 -0.004 0.000 0.266 170 L C 0.404 177.123 176.870 -0.250 0.000 1.002 170 L CA -0.827 53.895 54.840 -0.197 0.000 0.818 170 L CB 2.153 44.078 42.059 -0.224 0.000 1.325 170 L HN 0.561 nan 8.230 nan 0.000 0.418 171 T N -3.494 110.859 114.554 -0.335 0.000 2.897 171 T HA 0.189 4.536 4.350 -0.004 0.000 0.278 171 T C 0.789 175.192 174.700 -0.494 0.000 0.981 171 T CA -0.551 61.258 62.100 -0.484 0.000 0.973 171 T CB 0.908 69.349 68.868 -0.711 0.000 1.092 171 T HN 0.737 nan 8.240 nan 0.000 0.543 172 W N 0.249 121.400 121.300 -0.249 0.000 2.468 172 W HA 0.082 4.739 4.660 -0.004 0.000 0.262 172 W C 1.809 178.110 176.519 -0.363 0.000 1.241 172 W CA 0.160 57.276 57.345 -0.382 0.000 1.232 172 W CB -0.786 28.567 29.460 -0.178 0.000 1.124 172 W HN 0.556 nan 8.180 nan 0.000 0.597 173 R N 0.590 120.821 120.500 -0.449 0.000 2.240 173 R HA 0.015 4.352 4.340 -0.004 0.000 0.203 173 R C 1.962 178.069 176.300 -0.322 0.000 1.011 173 R CA 1.198 57.162 56.100 -0.228 0.000 1.007 173 R CB -0.319 29.873 30.300 -0.179 0.000 0.911 173 R HN 0.402 nan 8.270 nan 0.000 0.468 174 Q N 0.367 119.930 119.800 -0.396 0.000 2.398 174 Q HA 0.059 4.397 4.340 -0.004 0.000 0.204 174 Q C 1.841 177.573 176.000 -0.446 0.000 0.932 174 Q CA 0.361 55.959 55.803 -0.342 0.000 0.916 174 Q CB 0.143 28.720 28.738 -0.269 0.000 1.024 174 Q HN 0.269 nan 8.270 nan 0.000 0.504 175 L N -0.158 120.666 121.223 -0.666 0.000 2.021 175 L HA -0.251 4.086 4.340 -0.004 0.000 0.215 175 L C 1.484 177.932 176.870 -0.703 0.000 1.074 175 L CA 1.417 55.830 54.840 -0.711 0.000 0.760 175 L CB -0.613 40.902 42.059 -0.906 0.000 0.889 175 L HN 0.316 nan 8.230 nan 0.000 0.433 176 Y N -1.053 118.949 120.300 -0.496 0.000 2.619 176 Y HA -0.094 4.453 4.550 -0.004 0.000 0.308 176 Y C 1.582 177.052 175.900 -0.716 0.000 1.192 176 Y CA -0.002 57.496 58.100 -1.004 0.000 1.319 176 Y CB -0.945 37.228 38.460 -0.478 0.000 1.030 176 Y HN 0.207 nan 8.280 nan 0.000 0.517 177 D N -0.382 119.828 120.400 -0.316 0.000 2.369 177 D HA 0.152 4.790 4.640 -0.004 0.000 0.211 177 D C 0.206 176.494 176.300 -0.020 0.000 1.077 177 D CA 0.235 54.168 54.000 -0.112 0.000 0.842 177 D CB 0.312 41.052 40.800 -0.101 0.000 0.947 177 D HN 0.240 nan 8.370 nan 0.000 0.509 178 L N 0.793 122.022 121.223 0.009 0.000 2.395 178 L HA 0.156 4.494 4.340 -0.004 0.000 0.269 178 L C 1.477 178.479 176.870 0.220 0.000 1.133 178 L CA -0.475 54.428 54.840 0.103 0.000 0.812 178 L CB 1.045 43.135 42.059 0.052 0.000 1.125 178 L HN -0.278 nan 8.230 nan 0.000 0.452 179 D N 1.198 121.680 120.400 0.136 0.000 2.128 179 D HA 0.059 4.696 4.640 -0.004 0.000 0.213 179 D C 0.523 176.886 176.300 0.104 0.000 0.983 179 D CA 1.045 55.116 54.000 0.118 0.000 0.889 179 D CB 0.153 41.003 40.800 0.084 0.000 1.018 179 D HN 0.611 nan 8.370 nan 0.000 0.448 180 A N 0.338 123.211 122.820 0.089 0.000 2.282 180 A HA 0.517 4.835 4.320 -0.004 0.000 0.319 180 A C -0.004 177.634 177.584 0.090 0.000 1.121 180 A CA -0.517 51.569 52.037 0.081 0.000 0.836 180 A CB 0.447 19.493 19.000 0.077 0.000 1.146 180 A HN 0.232 nan 8.150 nan 0.000 0.494 181 L N 1.467 122.752 121.223 0.103 0.000 2.485 181 L HA 0.139 4.477 4.340 -0.004 0.000 0.275 181 L C -1.896 175.032 176.870 0.096 0.000 1.207 181 L CA -1.144 53.781 54.840 0.142 0.000 0.855 181 L CB 0.054 42.209 42.059 0.159 0.000 1.114 181 L HN 0.483 nan 8.230 nan 0.000 0.485 182 P HA 0.037 nan 4.420 nan 0.000 0.272 182 P C -0.236 177.156 177.300 0.153 0.000 1.223 182 P CA -0.248 62.884 63.100 0.054 0.000 0.784 182 P CB 0.662 32.289 31.700 -0.121 0.000 0.923 183 D N -0.826 119.694 120.400 0.199 0.000 2.194 183 D HA -0.052 4.586 4.640 -0.004 0.000 0.204 183 D C 0.226 176.659 176.300 0.221 0.000 0.964 183 D CA 1.376 55.477 54.000 0.169 0.000 0.846 183 D CB -0.004 40.882 40.800 0.143 0.000 0.962 183 D HN 0.497 nan 8.370 nan 0.000 0.490 184 H N -0.851 118.272 119.070 0.088 0.000 3.289 184 H HA 0.222 4.775 4.556 -0.004 0.000 0.330 184 H C -1.574 173.785 175.328 0.051 0.000 1.187 184 H CA -0.764 55.321 56.048 0.062 0.000 1.601 184 H CB 0.363 30.153 29.762 0.047 0.000 1.997 184 H HN -0.108 nan 8.280 nan 0.000 0.489 185 L N 6.276 127.610 121.223 0.184 0.000 2.305 185 L HA 0.437 4.775 4.340 -0.004 0.000 0.281 185 L C -0.966 175.890 176.870 -0.023 0.000 1.085 185 L CA -0.117 54.722 54.840 -0.002 0.000 0.813 185 L CB 0.634 42.633 42.059 -0.101 0.000 1.157 185 L HN 0.570 nan 8.230 nan 0.000 0.436 186 I N 5.994 126.496 120.570 -0.114 0.000 2.355 186 I HA 0.305 4.472 4.170 -0.004 0.000 0.288 186 I C -0.801 175.271 176.117 -0.075 0.000 0.999 186 I CA -0.728 60.505 61.300 -0.111 0.000 1.163 186 I CB 1.673 39.554 38.000 -0.198 0.000 1.316 186 I HN 0.267 nan 8.210 nan 0.000 0.454 187 V N 7.614 127.511 119.914 -0.028 0.000 2.394 187 V HA 0.321 4.439 4.120 -0.004 0.000 0.282 187 V C 0.086 176.178 176.094 -0.003 0.000 1.031 187 V CA -0.608 61.688 62.300 -0.006 0.000 0.881 187 V CB 1.866 33.717 31.823 0.047 0.000 0.982 187 V HN 0.350 nan 8.190 nan 0.000 0.451 188 V N 4.125 124.036 119.914 -0.005 0.000 2.398 188 V HA 0.910 5.028 4.120 -0.004 0.000 0.286 188 V C 0.491 176.608 176.094 0.039 0.000 1.026 188 V CA 0.313 62.611 62.300 -0.004 0.000 0.868 188 V CB 1.007 32.813 31.823 -0.028 0.000 0.982 188 V HN 1.272 nan 8.190 nan 0.000 0.443 189 G N 3.815 112.644 108.800 0.048 0.000 3.367 189 G HA2 0.025 3.983 3.960 -0.004 0.000 0.686 189 G HA3 0.025 3.983 3.960 -0.004 0.000 0.686 189 G C -0.285 174.667 174.900 0.085 0.000 1.146 189 G CA -0.246 44.898 45.100 0.074 0.000 0.913 189 G HN 1.014 nan 8.290 nan 0.000 0.554 190 S N 1.430 117.182 115.700 0.087 0.000 2.430 190 S HA 0.981 5.449 4.470 -0.004 0.000 0.246 190 S C 1.278 175.943 174.600 0.109 0.000 1.155 190 S CA 0.354 58.612 58.200 0.098 0.000 1.054 190 S CB 0.713 63.975 63.200 0.103 0.000 1.154 190 S HN 2.879 nan 8.310 nan 0.000 0.482 191 G N -1.033 107.839 108.800 0.120 0.000 2.730 191 G HA2 -0.097 3.860 3.960 -0.004 0.000 0.686 191 G HA3 -0.097 3.860 3.960 -0.004 0.000 0.686 191 G C 0.297 175.272 174.900 0.125 0.000 1.343 191 G CA -0.431 44.737 45.100 0.114 0.000 0.826 191 G HN 1.107 nan 8.290 nan 0.000 0.582 192 V N 1.036 121.018 119.914 0.114 0.000 2.282 192 V HA -0.246 3.871 4.120 -0.004 0.000 0.249 192 V C 3.269 179.414 176.094 0.084 0.000 1.057 192 V CA 3.919 66.283 62.300 0.105 0.000 1.032 192 V CB -1.151 30.727 31.823 0.091 0.000 0.645 192 V HN 1.580 nan 8.190 nan 0.000 0.447 193 T N -1.915 112.673 114.554 0.056 0.000 2.942 193 T HA 0.012 4.359 4.350 -0.004 0.000 0.265 193 T C 1.966 176.787 174.700 0.202 0.000 1.062 193 T CA 1.235 63.367 62.100 0.052 0.000 1.139 193 T CB -0.461 68.366 68.868 -0.068 0.000 0.883 193 T HN 0.456 nan 8.240 nan 0.000 0.468 194 G N 1.416 110.338 108.800 0.204 0.000 2.440 194 G HA2 0.016 3.974 3.960 -0.004 0.000 0.218 194 G HA3 0.016 3.974 3.960 -0.004 0.000 0.218 194 G C 1.904 176.948 174.900 0.240 0.000 1.154 194 G CA 0.936 46.186 45.100 0.250 0.000 0.767 194 G HN 0.740 nan 8.290 nan 0.000 0.552 195 A N 1.185 124.121 122.820 0.194 0.000 1.865 195 A HA -0.080 4.238 4.320 -0.004 0.000 0.217 195 A C 2.154 179.900 177.584 0.271 0.000 1.191 195 A CA 2.041 54.222 52.037 0.239 0.000 0.623 195 A CB -0.586 18.572 19.000 0.264 0.000 0.826 195 A HN 0.460 nan 8.150 nan 0.000 0.444 196 E N -1.127 119.163 120.200 0.150 0.000 2.097 196 E HA -0.227 4.121 4.350 -0.004 0.000 0.196 196 E C 1.692 178.314 176.600 0.038 0.000 1.000 196 E CA 1.579 58.006 56.400 0.046 0.000 0.804 196 E CB -0.372 29.268 29.700 -0.100 0.000 0.740 196 E HN 0.681 nan 8.360 nan 0.000 0.454 197 F N 0.280 120.385 119.950 0.259 0.000 2.186 197 F HA -0.146 4.378 4.527 -0.004 0.000 0.299 197 F C 2.295 178.326 175.800 0.385 0.000 1.090 197 F CA 0.586 58.797 58.000 0.352 0.000 1.307 197 F CB -0.575 38.629 39.000 0.339 0.000 1.019 197 F HN -0.131 nan 8.300 nan 0.000 0.489 198 V N -0.109 120.058 119.914 0.421 0.000 2.287 198 V HA -0.315 3.803 4.120 -0.004 0.000 0.248 198 V C 2.345 178.661 176.094 0.371 0.000 1.053 198 V CA 2.251 64.724 62.300 0.288 0.000 1.027 198 V CB -0.494 31.315 31.823 -0.023 0.000 0.646 198 V HN 0.314 nan 8.190 nan 0.000 0.447 199 D N -0.123 120.538 120.400 0.436 0.000 2.097 199 D HA -0.130 4.507 4.640 -0.004 0.000 0.197 199 D C 2.213 178.654 176.300 0.235 0.000 0.984 199 D CA 1.619 55.851 54.000 0.386 0.000 0.826 199 D CB 0.075 41.042 40.800 0.278 0.000 0.973 199 D HN 0.376 nan 8.370 nan 0.000 0.460 200 A N 0.025 122.973 122.820 0.213 0.000 1.851 200 A HA -0.226 4.092 4.320 -0.004 0.000 0.216 200 A C 2.223 179.850 177.584 0.072 0.000 1.195 200 A CA 1.444 53.545 52.037 0.106 0.000 0.622 200 A CB -1.387 17.724 19.000 0.186 0.000 0.831 200 A HN 0.343 nan 8.150 nan 0.000 0.444 201 Y N 0.639 121.142 120.300 0.340 0.000 2.333 201 Y HA -0.141 4.406 4.550 -0.004 0.000 0.290 201 Y C 2.941 178.951 175.900 0.184 0.000 1.144 201 Y CA 1.695 59.964 58.100 0.281 0.000 1.228 201 Y CB -0.773 37.856 38.460 0.282 0.000 0.985 201 Y HN 0.298 nan 8.280 nan 0.000 0.542 202 T N -0.502 114.230 114.554 0.296 0.000 2.737 202 T HA -0.145 4.203 4.350 -0.004 0.000 0.265 202 T C 1.668 176.451 174.700 0.138 0.000 1.038 202 T CA 1.402 63.633 62.100 0.217 0.000 1.144 202 T CB -0.119 68.890 68.868 0.235 0.000 0.866 202 T HN 0.261 nan 8.240 nan 0.000 0.434 203 E N 1.146 121.402 120.200 0.093 0.000 2.265 203 E HA 0.002 4.350 4.350 -0.004 0.000 0.196 203 E C 1.912 178.516 176.600 0.006 0.000 0.996 203 E CA 0.582 57.000 56.400 0.030 0.000 0.832 203 E CB -0.281 29.410 29.700 -0.014 0.000 0.756 203 E HN 0.489 nan 8.360 nan 0.000 0.491 204 L N -0.560 120.670 121.223 0.013 0.000 2.599 204 L HA 0.097 4.434 4.340 -0.004 0.000 0.230 204 L C 1.280 178.186 176.870 0.061 0.000 1.141 204 L CA 0.487 55.332 54.840 0.009 0.000 0.877 204 L CB -0.082 41.978 42.059 0.001 0.000 1.009 204 L HN 0.214 nan 8.230 nan 0.000 0.447 205 G N 0.002 108.852 108.800 0.084 0.000 2.141 205 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.231 205 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.231 205 G C 0.086 175.055 174.900 0.114 0.000 0.984 205 G CA -0.137 45.014 45.100 0.085 0.000 0.660 205 G HN 0.079 nan 8.290 nan 0.000 0.525 206 V N 1.736 121.751 119.914 0.169 0.000 2.406 206 V HA 0.415 4.533 4.120 -0.004 0.000 0.272 206 V C -1.583 174.614 176.094 0.172 0.000 1.043 206 V CA -1.522 60.896 62.300 0.196 0.000 0.915 206 V CB 1.469 33.479 31.823 0.312 0.000 0.988 206 V HN 0.113 nan 8.190 nan 0.000 0.466 207 P HA 0.173 nan 4.420 nan 0.000 0.267 207 P C -0.764 176.639 177.300 0.172 0.000 1.209 207 P CA 0.250 63.394 63.100 0.074 0.000 0.763 207 P CB 0.587 32.250 31.700 -0.060 0.000 0.816 208 V N 4.083 124.088 119.914 0.152 0.000 2.680 208 V HA 0.503 4.620 4.120 -0.004 0.000 0.309 208 V C 0.115 176.312 176.094 0.172 0.000 1.052 208 V CA -0.257 62.154 62.300 0.185 0.000 0.908 208 V CB 2.473 34.387 31.823 0.153 0.000 1.001 208 V HN 0.393 nan 8.190 nan 0.000 0.431 209 T N 3.300 117.979 114.554 0.208 0.000 2.840 209 T HA 0.551 4.899 4.350 -0.004 0.000 0.287 209 T C -0.558 174.213 174.700 0.118 0.000 0.991 209 T CA -0.272 61.953 62.100 0.208 0.000 0.964 209 T CB 1.572 70.648 68.868 0.346 0.000 0.954 209 T HN 0.358 nan 8.240 nan 0.000 0.438 210 V N 3.694 123.664 119.914 0.093 0.000 2.617 210 V HA 0.484 4.602 4.120 -0.004 0.000 0.298 210 V C -0.025 176.134 176.094 0.109 0.000 1.048 210 V CA -0.665 61.666 62.300 0.052 0.000 0.964 210 V CB 1.909 33.717 31.823 -0.025 0.000 1.004 210 V HN 0.665 nan 8.190 nan 0.000 0.466 211 V N 4.016 123.964 119.914 0.057 0.000 2.250 211 V HA 0.602 4.719 4.120 -0.004 0.000 0.268 211 V C 0.476 176.611 176.094 0.068 0.000 1.043 211 V CA -0.418 61.914 62.300 0.054 0.000 0.814 211 V CB 0.844 32.630 31.823 -0.061 0.000 1.072 211 V HN 0.979 nan 8.190 nan 0.000 0.451 212 A N 3.160 126.041 122.820 0.101 0.000 2.286 212 A HA 0.677 4.995 4.320 -0.004 0.000 0.286 212 A C 1.247 178.885 177.584 0.090 0.000 1.097 212 A CA -0.119 51.973 52.037 0.092 0.000 0.821 212 A CB 1.053 20.112 19.000 0.099 0.000 1.076 212 A HN 0.597 nan 8.150 nan 0.000 0.490 213 S N -0.071 115.678 115.700 0.082 0.000 2.371 213 S HA -0.020 4.448 4.470 -0.004 0.000 0.221 213 S C 1.141 175.788 174.600 0.078 0.000 1.036 213 S CA 1.096 59.339 58.200 0.072 0.000 0.965 213 S CB -0.195 63.044 63.200 0.065 0.000 0.845 213 S HN 0.771 nan 8.310 nan 0.000 0.475 214 Q N 0.896 120.752 119.800 0.093 0.000 2.796 214 Q HA 0.334 4.672 4.340 -0.004 0.000 0.178 214 Q C 0.782 176.857 176.000 0.126 0.000 1.063 214 Q CA -0.132 55.734 55.803 0.105 0.000 0.848 214 Q CB -0.054 28.753 28.738 0.115 0.000 3.016 214 Q HN 0.035 nan 8.270 nan 0.000 0.413 215 D N -0.789 119.719 120.400 0.180 0.000 2.305 215 D HA 0.003 4.640 4.640 -0.004 0.000 0.206 215 D C -0.249 176.095 176.300 0.072 0.000 0.974 215 D CA 0.735 54.819 54.000 0.140 0.000 0.871 215 D CB 0.218 41.107 40.800 0.148 0.000 0.947 215 D HN 0.317 nan 8.370 nan 0.000 0.516 216 H N -0.326 118.791 119.070 0.078 0.000 2.458 216 H HA 0.196 4.749 4.556 -0.004 0.000 0.330 216 H C 1.412 176.802 175.328 0.103 0.000 1.111 216 H CA -0.591 55.517 56.048 0.100 0.000 1.245 216 H CB 1.910 31.744 29.762 0.120 0.000 1.456 216 H HN -0.354 nan 8.280 nan 0.000 0.488 217 V N 2.667 122.691 119.914 0.184 0.000 2.660 217 V HA -0.157 3.961 4.120 -0.004 0.000 0.257 217 V C 0.782 176.983 176.094 0.178 0.000 1.088 217 V CA 1.332 63.689 62.300 0.095 0.000 1.106 217 V CB -0.646 31.130 31.823 -0.079 0.000 0.686 217 V HN 0.557 nan 8.190 nan 0.000 0.481 218 L N 1.172 122.565 121.223 0.283 0.000 2.710 218 L HA 0.401 4.738 4.340 -0.004 0.000 0.262 218 L C -3.138 173.893 176.870 0.268 0.000 0.940 218 L CA -1.338 53.661 54.840 0.265 0.000 0.944 218 L CB 2.930 45.165 42.059 0.293 0.000 1.348 218 L HN 0.008 nan 8.230 nan 0.000 0.425 219 P HA 0.268 nan 4.420 nan 0.000 0.291 219 P C -1.473 175.895 177.300 0.112 0.000 1.378 219 P CA -0.134 63.000 63.100 0.056 0.000 0.853 219 P CB 0.479 32.191 31.700 0.020 0.000 1.002 220 Y N 1.657 121.933 120.300 -0.040 0.000 2.313 220 Y HA 0.151 4.699 4.550 -0.003 0.000 0.332 220 Y C 1.837 177.727 175.900 -0.018 0.000 1.071 220 Y CA -0.397 57.699 58.100 -0.007 0.000 1.169 220 Y CB 1.335 39.809 38.460 0.022 0.000 1.192 220 Y HN 0.423 nan 8.280 nan 0.000 0.487 221 E N 1.738 121.648 120.200 -0.483 0.000 2.267 221 E HA -0.211 4.136 4.350 -0.004 0.000 0.197 221 E C -0.121 176.409 176.600 -0.117 0.000 0.998 221 E CA 0.887 57.122 56.400 -0.275 0.000 0.830 221 E CB 0.128 29.649 29.700 -0.298 0.000 0.751 221 E HN 0.556 nan 8.360 nan 0.000 0.491 222 D N -0.955 119.440 120.400 -0.008 0.000 2.359 222 D HA 0.134 4.771 4.640 -0.004 0.000 0.230 222 D C 0.586 177.028 176.300 0.236 0.000 1.118 222 D CA 0.122 54.246 54.000 0.207 0.000 0.844 222 D CB 1.452 42.480 40.800 0.380 0.000 1.059 222 D HN 0.123 nan 8.370 nan 0.000 0.493 223 A N 4.645 127.538 122.820 0.122 0.000 1.851 223 A HA -0.250 4.067 4.320 -0.004 0.000 0.216 223 A C 1.644 179.308 177.584 0.133 0.000 1.195 223 A CA 1.869 53.960 52.037 0.091 0.000 0.622 223 A CB -0.468 18.556 19.000 0.040 0.000 0.831 223 A HN 0.648 nan 8.150 nan 0.000 0.444 224 D N 0.008 120.476 120.400 0.114 0.000 2.192 224 D HA -0.195 4.442 4.640 -0.004 0.000 0.189 224 D C 2.124 178.594 176.300 0.283 0.000 1.007 224 D CA 2.320 56.385 54.000 0.109 0.000 0.859 224 D CB -0.305 40.428 40.800 -0.112 0.000 0.936 224 D HN 0.495 nan 8.370 nan 0.000 0.447 225 A N 0.348 123.416 122.820 0.412 0.000 1.930 225 A HA 0.100 4.418 4.320 -0.004 0.000 0.217 225 A C 2.243 179.897 177.584 0.116 0.000 1.175 225 A CA 1.897 54.108 52.037 0.290 0.000 0.627 225 A CB -0.857 18.253 19.000 0.184 0.000 0.815 225 A HN 0.245 nan 8.150 nan 0.000 0.443 226 A N -0.180 122.743 122.820 0.171 0.000 1.883 226 A HA -0.118 4.200 4.320 -0.004 0.000 0.217 226 A C 2.192 179.878 177.584 0.170 0.000 1.186 226 A CA 1.549 53.684 52.037 0.164 0.000 0.624 226 A CB -0.673 18.434 19.000 0.179 0.000 0.822 226 A HN 0.508 nan 8.150 nan 0.000 0.444 227 L N -0.264 121.059 121.223 0.167 0.000 2.083 227 L HA -0.149 4.189 4.340 -0.004 0.000 0.209 227 L C 2.485 179.398 176.870 0.073 0.000 1.083 227 L CA 1.400 56.325 54.840 0.142 0.000 0.752 227 L CB -0.281 41.847 42.059 0.115 0.000 0.899 227 L HN 0.283 nan 8.230 nan 0.000 0.433 228 V N 0.080 120.034 119.914 0.067 0.000 2.343 228 V HA -0.336 3.781 4.120 -0.004 0.000 0.247 228 V C 2.424 178.471 176.094 -0.079 0.000 1.051 228 V CA 1.645 63.945 62.300 0.000 0.000 1.036 228 V CB -0.235 31.612 31.823 0.040 0.000 0.654 228 V HN 0.401 nan 8.190 nan 0.000 0.451 229 L N -0.281 120.885 121.223 -0.095 0.000 2.156 229 L HA -0.153 4.184 4.340 -0.004 0.000 0.208 229 L C 2.554 179.326 176.870 -0.163 0.000 1.095 229 L CA 1.828 56.519 54.840 -0.248 0.000 0.770 229 L CB -0.361 41.551 42.059 -0.246 0.000 0.914 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 E N 0.537 120.776 120.200 0.064 0.000 2.031 230 E HA -0.264 4.083 4.350 -0.004 0.000 0.193 230 E C 1.828 178.483 176.600 0.091 0.000 0.994 230 E CA 1.578 58.079 56.400 0.168 0.000 0.800 230 E CB 0.011 29.802 29.700 0.151 0.000 0.752 230 E HN 0.468 nan 8.360 nan 0.000 0.447 231 E N 0.285 120.492 120.200 0.012 0.000 2.085 231 E HA -0.211 4.137 4.350 -0.004 0.000 0.194 231 E C 2.239 178.824 176.600 -0.026 0.000 0.994 231 E CA 1.154 57.541 56.400 -0.023 0.000 0.801 231 E CB -0.228 29.418 29.700 -0.090 0.000 0.743 231 E HN 0.161 nan 8.360 nan 0.000 0.453 232 S N -0.144 115.501 115.700 -0.092 0.000 2.365 232 S HA -0.177 4.291 4.470 -0.004 0.000 0.225 232 S C 1.682 176.260 174.600 -0.036 0.000 1.039 232 S CA 1.158 59.278 58.200 -0.133 0.000 1.033 232 S CB -0.194 62.827 63.200 -0.299 0.000 0.887 232 S HN 0.161 nan 8.310 nan 0.000 0.447 233 F N 1.711 121.672 119.950 0.018 0.000 2.128 233 F HA 0.175 4.699 4.527 -0.005 0.000 0.295 233 F C 2.625 178.438 175.800 0.022 0.000 1.100 233 F CA 0.477 58.495 58.000 0.031 0.000 1.260 233 F CB -1.419 37.606 39.000 0.042 0.000 1.009 233 F HN 0.253 nan 8.300 nan 0.000 0.476 234 A N 0.120 123.066 122.820 0.209 0.000 1.851 234 A HA -0.231 4.086 4.320 -0.004 0.000 0.216 234 A C 1.979 179.612 177.584 0.082 0.000 1.195 234 A CA 1.810 53.911 52.037 0.106 0.000 0.622 234 A CB -1.058 17.976 19.000 0.058 0.000 0.831 234 A HN 0.443 nan 8.150 nan 0.000 0.444 235 E N -0.748 119.489 120.200 0.062 0.000 2.501 235 E HA -0.125 4.223 4.350 -0.004 0.000 0.203 235 E C 1.022 177.656 176.600 0.057 0.000 1.072 235 E CA 0.432 56.858 56.400 0.043 0.000 0.885 235 E CB -0.094 29.619 29.700 0.021 0.000 0.813 235 E HN 0.493 nan 8.360 nan 0.000 0.556 236 R N -1.293 119.263 120.500 0.093 0.000 2.549 236 R HA 0.135 4.473 4.340 -0.004 0.000 0.344 236 R C 0.797 177.159 176.300 0.102 0.000 0.979 236 R CA 0.437 56.596 56.100 0.098 0.000 1.140 236 R CB 1.446 31.823 30.300 0.129 0.000 1.377 236 R HN 0.183 nan 8.270 nan 0.000 0.541 237 G N 1.135 109.988 108.800 0.088 0.000 2.175 237 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.244 237 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.244 237 G C 0.219 175.158 174.900 0.065 0.000 0.982 237 G CA -0.057 45.081 45.100 0.064 0.000 0.641 237 G HN 0.105 nan 8.290 nan 0.000 0.527 238 V N 1.356 121.326 119.914 0.093 0.000 2.540 238 V HA 0.335 4.453 4.120 -0.004 0.000 0.297 238 V C 1.259 177.367 176.094 0.023 0.000 1.024 238 V CA 0.420 62.746 62.300 0.044 0.000 1.105 238 V CB 0.740 32.538 31.823 -0.042 0.000 0.938 238 V HN 0.455 nan 8.190 nan 0.000 0.482 239 R N 3.618 124.137 120.500 0.032 0.000 2.532 239 R HA 0.811 5.148 4.340 -0.004 0.000 0.272 239 R C -0.663 175.662 176.300 0.042 0.000 1.032 239 R CA -0.534 55.586 56.100 0.034 0.000 1.089 239 R CB 1.322 31.662 30.300 0.067 0.000 1.098 239 R HN 0.681 nan 8.270 nan 0.000 0.526 240 L N 0.285 121.512 121.223 0.007 0.000 2.526 240 L HA 0.508 4.845 4.340 -0.004 0.000 0.263 240 L C -1.763 175.089 176.870 -0.030 0.000 0.943 240 L CA -0.331 54.530 54.840 0.034 0.000 0.859 240 L CB 1.403 43.456 42.059 -0.009 0.000 1.313 240 L HN 0.442 nan 8.230 nan 0.000 0.406 241 F N 3.617 123.567 119.950 0.000 0.000 2.350 241 F HA 0.509 5.034 4.527 -0.004 0.000 0.365 241 F C 0.407 176.211 175.800 0.007 0.000 1.122 241 F CA -0.247 57.757 58.000 0.005 0.000 1.139 241 F CB 1.180 40.185 39.000 0.008 0.000 1.220 241 F HN 0.408 nan 8.300 nan 0.000 0.499 242 K N 3.932 124.386 120.400 0.091 0.000 2.249 242 K HA 0.184 4.502 4.320 -0.004 0.000 0.280 242 K C 0.123 176.782 176.600 0.098 0.000 1.033 242 K CA -0.465 55.867 56.287 0.075 0.000 0.946 242 K CB 0.330 32.843 32.500 0.022 0.000 1.005 242 K HN 0.568 nan 8.250 nan 0.000 0.469 243 N N -0.024 118.731 118.700 0.092 0.000 2.696 243 N HA -0.219 4.519 4.740 -0.004 0.000 0.256 243 N C -1.258 174.306 175.510 0.089 0.000 1.031 243 N CA 0.940 54.039 53.050 0.081 0.000 0.730 243 N CB -1.200 37.326 38.487 0.065 0.000 0.894 243 N HN 0.675 nan 8.380 nan 0.000 0.544 244 A N 1.051 123.928 122.820 0.096 0.000 2.355 244 A HA 0.755 5.073 4.320 -0.004 0.000 0.317 244 A C 0.117 177.725 177.584 0.039 0.000 1.094 244 A CA -0.713 51.370 52.037 0.078 0.000 0.764 244 A CB 1.573 20.636 19.000 0.106 0.000 1.230 244 A HN 0.294 nan 8.150 nan 0.000 0.448 245 R N 1.598 122.109 120.500 0.018 0.000 2.439 245 R HA 0.545 4.883 4.340 -0.004 0.000 0.310 245 R C -0.309 175.980 176.300 -0.017 0.000 0.955 245 R CA -0.579 55.526 56.100 0.007 0.000 0.853 245 R CB 2.127 32.435 30.300 0.014 0.000 1.171 245 R HN 0.859 nan 8.270 nan 0.000 0.449 246 A N 2.338 125.141 122.820 -0.029 0.000 2.515 246 A HA 0.263 4.581 4.320 -0.004 0.000 0.263 246 A C 1.203 178.764 177.584 -0.039 0.000 1.096 246 A CA 0.379 52.386 52.037 -0.051 0.000 0.769 246 A CB 0.277 19.244 19.000 -0.055 0.000 1.040 246 A HN 0.964 nan 8.150 nan 0.000 0.505 247 A N 2.787 125.581 122.820 -0.044 0.000 1.930 247 A HA 0.380 4.697 4.320 -0.004 0.000 0.215 247 A C 1.210 178.771 177.584 -0.038 0.000 1.176 247 A CA 1.445 53.462 52.037 -0.033 0.000 0.632 247 A CB -0.294 18.688 19.000 -0.030 0.000 0.819 247 A HN 1.943 nan 8.150 nan 0.000 0.445 248 S N -2.930 112.739 115.700 -0.051 0.000 2.567 248 S HA 0.539 5.006 4.470 -0.004 0.000 0.270 248 S C -1.363 173.197 174.600 -0.068 0.000 1.152 248 S CA -0.491 57.677 58.200 -0.053 0.000 0.835 248 S CB 1.524 64.696 63.200 -0.047 0.000 1.115 248 S HN 0.485 nan 8.310 nan 0.000 0.459 249 V N 2.390 122.262 119.914 -0.069 0.000 2.443 249 V HA 0.548 4.666 4.120 -0.004 0.000 0.272 249 V C 0.403 176.451 176.094 -0.077 0.000 1.002 249 V CA 0.052 62.303 62.300 -0.082 0.000 0.840 249 V CB 0.880 32.651 31.823 -0.088 0.000 1.042 249 V HN 1.183 nan 8.190 nan 0.000 0.446 250 T N 2.112 116.621 114.554 -0.075 0.000 2.918 250 T HA 0.601 4.949 4.350 -0.004 0.000 0.283 250 T C -0.024 174.629 174.700 -0.078 0.000 1.001 250 T CA -0.635 61.424 62.100 -0.069 0.000 1.041 250 T CB 1.474 70.306 68.868 -0.059 0.000 1.028 250 T HN 0.514 nan 8.240 nan 0.000 0.511 251 R N 1.290 121.746 120.500 -0.074 0.000 2.340 251 R HA 0.448 4.786 4.340 -0.004 0.000 0.300 251 R C 0.495 176.752 176.300 -0.073 0.000 1.069 251 R CA -0.242 55.809 56.100 -0.081 0.000 0.984 251 R CB 0.690 30.946 30.300 -0.074 0.000 1.003 251 R HN 0.895 nan 8.270 nan 0.000 0.459 252 T N 1.115 115.621 114.554 -0.080 0.000 2.898 252 T HA 0.354 4.701 4.350 -0.004 0.000 0.283 252 T C 1.425 176.089 174.700 -0.060 0.000 1.059 252 T CA 0.011 62.071 62.100 -0.066 0.000 0.958 252 T CB 0.843 69.670 68.868 -0.068 0.000 1.594 252 T HN 0.656 nan 8.240 nan 0.000 0.598 253 G N 0.323 109.093 108.800 -0.049 0.000 2.484 253 G HA2 0.027 3.984 3.960 -0.004 0.000 0.215 253 G HA3 0.027 3.984 3.960 -0.004 0.000 0.215 253 G C 1.449 176.320 174.900 -0.049 0.000 1.219 253 G CA 1.118 46.194 45.100 -0.041 0.000 0.791 253 G HN 0.822 nan 8.290 nan 0.000 0.550 254 A N -1.010 121.778 122.820 -0.054 0.000 2.197 254 A HA 0.640 4.958 4.320 -0.004 0.000 0.210 254 A C 1.485 179.005 177.584 -0.107 0.000 1.180 254 A CA 1.377 53.376 52.037 -0.063 0.000 0.846 254 A CB 0.199 19.174 19.000 -0.042 0.000 0.884 254 A HN 0.806 nan 8.150 nan 0.000 0.487 255 G N -0.824 107.904 108.800 -0.120 0.000 3.354 255 G HA2 0.503 4.461 3.960 -0.004 0.000 0.174 255 G HA3 0.503 4.461 3.960 -0.004 0.000 0.174 255 G C -0.585 174.213 174.900 -0.170 0.000 1.140 255 G CA 0.456 45.445 45.100 -0.186 0.000 0.897 255 G HN 0.981 nan 8.290 nan 0.000 0.685 256 V N -1.558 118.253 119.914 -0.171 0.000 2.914 256 V HA 0.837 4.954 4.120 -0.004 0.000 0.314 256 V C -1.226 174.790 176.094 -0.130 0.000 1.084 256 V CA -1.080 61.132 62.300 -0.147 0.000 0.963 256 V CB 1.789 33.517 31.823 -0.158 0.000 1.025 256 V HN 0.971 nan 8.190 nan 0.000 0.432 257 L N 4.409 125.566 121.223 -0.111 0.000 2.345 257 L HA 0.740 5.077 4.340 -0.004 0.000 0.274 257 L C -0.696 176.108 176.870 -0.110 0.000 0.999 257 L CA -0.380 54.399 54.840 -0.102 0.000 0.849 257 L CB 1.372 43.385 42.059 -0.076 0.000 1.220 257 L HN 0.604 nan 8.230 nan 0.000 0.422 258 V N 4.029 123.861 119.914 -0.137 0.000 2.364 258 V HA 0.485 4.602 4.120 -0.004 0.000 0.272 258 V C 0.519 176.520 176.094 -0.155 0.000 1.036 258 V CA -0.116 62.093 62.300 -0.151 0.000 0.880 258 V CB 1.058 32.765 31.823 -0.194 0.000 0.991 258 V HN 0.871 nan 8.190 nan 0.000 0.460 259 T N 6.503 120.987 114.554 -0.117 0.000 2.792 259 T HA 0.570 4.918 4.350 -0.004 0.000 0.280 259 T C 0.031 174.678 174.700 -0.089 0.000 0.990 259 T CA -0.883 61.157 62.100 -0.100 0.000 0.960 259 T CB 0.738 69.567 68.868 -0.065 0.000 0.939 259 T HN 0.346 nan 8.240 nan 0.000 0.439 260 M N 3.278 122.823 119.600 -0.091 0.000 1.878 260 M HA 0.242 4.719 4.480 -0.004 0.000 0.236 260 M C 2.007 178.291 176.300 -0.027 0.000 1.315 260 M CA -0.288 54.977 55.300 -0.059 0.000 0.986 260 M CB -0.831 31.747 32.600 -0.037 0.000 1.324 260 M HN 0.826 nan 8.290 nan 0.000 0.474 261 T N -3.437 111.111 114.554 -0.010 0.000 3.129 261 T HA 0.052 4.399 4.350 -0.004 0.000 0.251 261 T C 0.570 175.274 174.700 0.007 0.000 1.117 261 T CA 0.511 62.610 62.100 -0.002 0.000 1.034 261 T CB -0.320 68.549 68.868 0.002 0.000 0.968 261 T HN 0.454 nan 8.240 nan 0.000 0.526 262 D N 1.361 121.771 120.400 0.016 0.000 2.249 262 D HA 0.305 4.943 4.640 -0.004 0.000 0.205 262 D C 1.860 178.174 176.300 0.023 0.000 0.962 262 D CA 1.247 55.263 54.000 0.027 0.000 0.860 262 D CB -0.210 40.618 40.800 0.047 0.000 0.955 262 D HN 0.573 nan 8.370 nan 0.000 0.505 263 G N -0.156 108.653 108.800 0.016 0.000 2.336 263 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.194 263 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.194 263 G C 0.429 175.340 174.900 0.018 0.000 0.999 263 G CA -0.499 44.609 45.100 0.013 0.000 0.669 263 G HN 0.212 nan 8.290 nan 0.000 0.482 264 R N 1.800 122.323 120.500 0.037 0.000 2.638 264 R HA 0.455 4.792 4.340 -0.004 0.000 0.268 264 R C 0.850 177.147 176.300 -0.006 0.000 1.006 264 R CA 1.667 57.808 56.100 0.068 0.000 1.088 264 R CB 0.321 30.702 30.300 0.135 0.000 0.950 264 R HN 0.524 nan 8.270 nan 0.000 0.419 265 T N -1.400 113.158 114.554 0.007 0.000 2.841 265 T HA 0.724 5.071 4.350 -0.004 0.000 0.296 265 T C -0.995 173.655 174.700 -0.083 0.000 1.166 265 T CA -0.897 61.159 62.100 -0.073 0.000 1.007 265 T CB 1.770 70.621 68.868 -0.029 0.000 1.253 265 T HN 0.247 nan 8.240 nan 0.000 0.511 266 V N 0.289 120.120 119.914 -0.138 0.000 2.882 266 V HA 0.477 4.595 4.120 -0.004 0.000 0.295 266 V C -0.894 175.138 176.094 -0.103 0.000 1.273 266 V CA -0.981 61.266 62.300 -0.088 0.000 0.949 266 V CB 1.706 33.369 31.823 -0.266 0.000 1.071 266 V HN 1.076 nan 8.190 nan 0.000 0.432 267 E N 1.462 121.632 120.200 -0.050 0.000 2.232 267 E HA 0.857 5.204 4.350 -0.004 0.000 0.264 267 E C 0.055 176.539 176.600 -0.193 0.000 0.973 267 E CA -0.552 55.791 56.400 -0.094 0.000 0.849 267 E CB 2.709 32.386 29.700 -0.038 0.000 1.198 267 E HN 1.000 nan 8.360 nan 0.000 0.407 268 G N -0.458 108.198 108.800 -0.239 0.000 2.600 268 G HA2 0.197 4.155 3.960 -0.004 0.000 0.293 268 G HA3 0.197 4.155 3.960 -0.004 0.000 0.293 268 G C 0.200 174.978 174.900 -0.203 0.000 1.408 268 G CA -0.169 44.707 45.100 -0.375 0.000 0.782 268 G HN 0.440 nan 8.290 nan 0.000 0.482 269 S N -1.190 114.431 115.700 -0.131 0.000 2.425 269 S HA 0.200 4.668 4.470 -0.004 0.000 0.225 269 S C 0.686 174.986 174.600 -0.500 0.000 1.024 269 S CA 0.620 58.701 58.200 -0.198 0.000 0.951 269 S CB -0.213 62.987 63.200 -0.001 0.000 0.796 269 S HN 0.640 nan 8.310 nan 0.000 0.498 270 H N -0.037 118.950 119.070 -0.138 0.000 2.980 270 H HA 0.715 5.269 4.556 -0.004 0.000 0.367 270 H C -1.162 174.058 175.328 -0.180 0.000 1.206 270 H CA -0.626 55.330 56.048 -0.152 0.000 1.126 270 H CB 2.024 31.689 29.762 -0.162 0.000 1.838 270 H HN 0.324 nan 8.280 nan 0.000 0.552 271 A N 2.357 125.147 122.820 -0.050 0.000 2.356 271 A HA 0.453 4.771 4.320 -0.004 0.000 0.310 271 A C -1.087 176.433 177.584 -0.107 0.000 1.075 271 A CA -0.685 51.294 52.037 -0.097 0.000 0.746 271 A CB 1.252 20.187 19.000 -0.110 0.000 1.221 271 A HN 0.540 nan 8.150 nan 0.000 0.443 272 L N 4.225 125.376 121.223 -0.119 0.000 2.294 272 L HA 0.442 4.779 4.340 -0.004 0.000 0.283 272 L C -0.797 176.032 176.870 -0.069 0.000 1.015 272 L CA -0.741 54.015 54.840 -0.140 0.000 0.831 272 L CB 1.040 42.989 42.059 -0.182 0.000 1.217 272 L HN 0.673 nan 8.230 nan 0.000 0.420 273 M N 4.288 123.848 119.600 -0.066 0.000 2.156 273 M HA 0.140 4.617 4.480 -0.004 0.000 0.345 273 M C 0.325 176.704 176.300 0.132 0.000 1.398 273 M CA 0.204 55.501 55.300 -0.004 0.000 1.148 273 M CB 0.307 32.873 32.600 -0.055 0.000 1.663 273 M HN 0.428 nan 8.290 nan 0.000 0.464 274 T N 5.123 119.779 114.554 0.170 0.000 3.278 274 T HA 0.492 4.840 4.350 -0.004 0.000 0.246 274 T C 0.659 175.499 174.700 0.232 0.000 1.281 274 T CA -0.134 62.136 62.100 0.283 0.000 1.281 274 T CB -0.391 68.608 68.868 0.218 0.000 1.064 274 T HN 0.443 nan 8.240 nan 0.000 0.628 275 I N -0.291 120.428 120.570 0.248 0.000 3.747 275 I HA 0.525 4.693 4.170 -0.004 0.000 0.250 275 I C 1.740 177.999 176.117 0.236 0.000 1.364 275 I CA -1.087 60.321 61.300 0.180 0.000 0.808 275 I CB 0.170 38.246 38.000 0.126 0.000 1.706 275 I HN 0.304 nan 8.210 nan 0.000 0.795 276 G N 0.009 108.918 108.800 0.181 0.000 2.514 276 G HA2 0.435 4.393 3.960 -0.004 0.000 0.245 276 G HA3 0.435 4.393 3.960 -0.004 0.000 0.245 276 G C -0.516 174.555 174.900 0.286 0.000 1.488 276 G CA -0.011 45.205 45.100 0.194 0.000 1.063 276 G HN 0.723 nan 8.290 nan 0.000 0.557 277 S N -2.794 113.049 115.700 0.239 0.000 2.661 277 S HA 0.706 5.174 4.470 -0.004 0.000 0.285 277 S C -1.288 173.413 174.600 0.167 0.000 1.138 277 S CA -0.758 57.595 58.200 0.254 0.000 0.855 277 S CB 2.050 65.422 63.200 0.288 0.000 1.136 277 S HN 0.624 nan 8.310 nan 0.000 0.484 278 V N 2.685 122.669 119.914 0.117 0.000 2.656 278 V HA 0.582 4.700 4.120 -0.004 0.000 0.307 278 V C -2.384 173.720 176.094 0.017 0.000 1.051 278 V CA -2.121 60.194 62.300 0.026 0.000 0.893 278 V CB 2.080 33.895 31.823 -0.013 0.000 0.999 278 V HN 0.888 nan 8.190 nan 0.000 0.426 279 P HA 0.082 nan 4.420 nan 0.000 0.267 279 P C -0.693 176.596 177.300 -0.019 0.000 1.205 279 P CA -0.215 62.880 63.100 -0.008 0.000 0.765 279 P CB 0.494 32.116 31.700 -0.130 0.000 0.828 280 N N 2.767 121.484 118.700 0.028 0.000 2.549 280 N HA 0.067 4.805 4.740 -0.004 0.000 0.267 280 N C 0.718 176.233 175.510 0.009 0.000 1.182 280 N CA 0.327 53.386 53.050 0.015 0.000 1.019 280 N CB -0.221 38.285 38.487 0.031 0.000 1.380 280 N HN 0.493 nan 8.380 nan 0.000 0.505 281 T N -3.183 111.363 114.554 -0.013 0.000 3.393 281 T HA 0.155 4.502 4.350 -0.004 0.000 0.298 281 T C 0.429 175.120 174.700 -0.015 0.000 1.004 281 T CA -0.653 61.442 62.100 -0.010 0.000 0.956 281 T CB -0.222 68.637 68.868 -0.014 0.000 1.182 281 T HN 0.203 nan 8.240 nan 0.000 0.497 282 S N -0.290 115.401 115.700 -0.015 0.000 2.681 282 S HA 0.668 5.135 4.470 -0.004 0.000 0.299 282 S C 1.281 175.877 174.600 -0.007 0.000 1.113 282 S CA -0.072 58.119 58.200 -0.014 0.000 1.013 282 S CB 0.927 64.116 63.200 -0.019 0.000 1.076 282 S HN 1.341 nan 8.310 nan 0.000 0.534 283 G N 0.379 109.175 108.800 -0.006 0.000 2.233 283 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.270 283 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.270 283 G C 0.400 175.301 174.900 0.001 0.000 1.011 283 G CA 0.681 45.780 45.100 -0.002 0.000 0.762 283 G HN 0.776 nan 8.290 nan 0.000 0.511 284 L N -0.884 120.340 121.223 0.000 0.000 2.446 284 L HA 0.318 4.655 4.340 -0.004 0.000 0.219 284 L C 2.373 179.245 176.870 0.003 0.000 1.116 284 L CA 1.000 55.841 54.840 0.002 0.000 0.844 284 L CB -0.147 41.912 42.059 0.001 0.000 0.970 284 L HN 0.935 nan 8.230 nan 0.000 0.457 285 G N -0.123 108.679 108.800 0.003 0.000 2.194 285 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.236 285 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.236 285 G C 0.936 175.837 174.900 0.003 0.000 0.987 285 G CA 0.271 45.375 45.100 0.006 0.000 0.635 285 G HN 0.235 nan 8.290 nan 0.000 0.520 286 L N 0.317 121.538 121.223 -0.004 0.000 2.230 286 L HA -0.242 4.095 4.340 -0.004 0.000 0.217 286 L C 2.767 179.635 176.870 -0.002 0.000 1.090 286 L CA 2.365 57.200 54.840 -0.009 0.000 0.771 286 L CB -0.446 41.608 42.059 -0.009 0.000 0.892 286 L HN 0.457 nan 8.230 nan 0.000 0.438 287 E N -0.039 120.162 120.200 0.002 0.000 2.028 287 E HA -0.164 4.183 4.350 -0.004 0.000 0.191 287 E C 2.116 178.723 176.600 0.012 0.000 0.988 287 E CA 0.865 57.269 56.400 0.005 0.000 0.799 287 E CB -0.279 29.424 29.700 0.005 0.000 0.755 287 E HN 0.345 nan 8.360 nan 0.000 0.447 288 R N 0.247 120.756 120.500 0.016 0.000 2.261 288 R HA -0.081 4.256 4.340 -0.004 0.000 0.236 288 R C 1.158 177.482 176.300 0.039 0.000 1.141 288 R CA 0.941 57.057 56.100 0.027 0.000 1.001 288 R CB -0.191 30.128 30.300 0.031 0.000 0.866 288 R HN 0.099 nan 8.270 nan 0.000 0.468 289 V N -0.704 119.231 119.914 0.034 0.000 3.427 289 V HA 0.190 4.307 4.120 -0.004 0.000 0.305 289 V C 1.109 177.223 176.094 0.034 0.000 1.412 289 V CA 0.810 63.141 62.300 0.051 0.000 1.086 289 V CB 0.909 32.748 31.823 0.027 0.000 0.964 289 V HN 0.618 nan 8.190 nan 0.000 0.439 290 G N 0.954 109.766 108.800 0.020 0.000 2.176 290 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.253 290 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.253 290 G C 0.209 175.111 174.900 0.004 0.000 0.979 290 G CA 0.138 45.245 45.100 0.013 0.000 0.641 290 G HN 0.466 nan 8.290 nan 0.000 0.530 291 I N 1.425 121.994 120.570 -0.001 0.000 2.496 291 I HA 0.269 4.437 4.170 -0.004 0.000 0.285 291 I C 0.124 176.239 176.117 -0.004 0.000 1.080 291 I CA -0.158 61.137 61.300 -0.007 0.000 1.404 291 I CB 1.066 39.056 38.000 -0.016 0.000 1.403 291 I HN -0.006 nan 8.210 nan 0.000 0.539 292 Q N 6.702 126.500 119.800 -0.002 0.000 2.322 292 Q HA 0.490 4.827 4.340 -0.004 0.000 0.265 292 Q C -0.551 175.451 176.000 0.003 0.000 0.985 292 Q CA -0.781 55.022 55.803 -0.000 0.000 0.849 292 Q CB 2.226 30.965 28.738 0.001 0.000 1.274 292 Q HN 0.539 nan 8.270 nan 0.000 0.449 293 L N 1.322 122.546 121.223 0.002 0.000 2.485 293 L HA 0.217 4.554 4.340 -0.004 0.000 0.275 293 L C 1.260 178.139 176.870 0.015 0.000 1.207 293 L CA 0.047 54.892 54.840 0.007 0.000 0.855 293 L CB 0.129 42.182 42.059 -0.010 0.000 1.114 293 L HN 0.660 nan 8.230 nan 0.000 0.485 294 G N 2.189 111.012 108.800 0.038 0.000 2.494 294 G HA2 0.225 4.182 3.960 -0.004 0.000 0.270 294 G HA3 0.225 4.182 3.960 -0.004 0.000 0.270 294 G C -0.125 174.804 174.900 0.048 0.000 1.423 294 G CA -0.695 44.434 45.100 0.047 0.000 1.055 294 G HN 0.772 nan 8.290 nan 0.000 0.536 295 R N -1.205 119.334 120.500 0.066 0.000 2.679 295 R HA 0.390 4.727 4.340 -0.004 0.000 0.268 295 R C 1.070 177.416 176.300 0.077 0.000 1.044 295 R CA 0.731 56.867 56.100 0.061 0.000 1.105 295 R CB 0.097 30.436 30.300 0.064 0.000 0.989 295 R HN 1.463 nan 8.270 nan 0.000 0.447 296 G N 2.276 111.076 108.800 0.000 0.000 2.184 296 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.264 296 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.264 296 G C 0.234 174.947 174.900 -0.313 0.000 0.975 296 G CA 0.392 45.428 45.100 -0.108 0.000 0.642 296 G HN 0.907 nan 8.290 nan 0.000 0.536 297 N N -2.478 116.105 118.700 -0.196 0.000 2.952 297 N HA -0.164 4.573 4.740 -0.004 0.000 0.245 297 N C 0.101 175.479 175.510 -0.220 0.000 1.029 297 N CA 1.395 54.331 53.050 -0.191 0.000 0.870 297 N CB -1.547 36.819 38.487 -0.201 0.000 1.121 297 N HN 0.573 nan 8.380 nan 0.000 0.559 298 Y N 0.949 121.254 120.300 0.008 0.000 2.314 298 Y HA 0.321 4.869 4.550 -0.004 0.000 0.334 298 Y C 1.424 177.326 175.900 0.003 0.000 1.266 298 Y CA -0.165 57.940 58.100 0.008 0.000 1.391 298 Y CB 0.562 39.027 38.460 0.009 0.000 1.306 298 Y HN 0.070 nan 8.280 nan 0.000 0.558 299 L N 3.619 124.954 121.223 0.187 0.000 2.328 299 L HA 0.200 4.537 4.340 -0.004 0.000 0.280 299 L C -0.106 176.813 176.870 0.083 0.000 1.111 299 L CA -0.565 54.330 54.840 0.093 0.000 0.909 299 L CB -0.381 41.718 42.059 0.066 0.000 1.277 299 L HN 0.779 nan 8.230 nan 0.000 0.433 300 T N 0.668 115.265 114.554 0.071 0.000 2.867 300 T HA 0.256 4.604 4.350 -0.004 0.000 0.297 300 T C 0.021 174.727 174.700 0.010 0.000 0.989 300 T CA -0.490 61.634 62.100 0.039 0.000 1.159 300 T CB 1.495 70.383 68.868 0.033 0.000 0.928 300 T HN 0.209 nan 8.240 nan 0.000 0.538 301 V N 3.032 122.946 119.914 0.000 0.000 3.046 301 V HA 0.499 4.616 4.120 -0.004 0.000 0.316 301 V C -0.147 175.934 176.094 -0.021 0.000 1.104 301 V CA -0.780 61.513 62.300 -0.013 0.000 1.006 301 V CB 2.262 34.087 31.823 0.003 0.000 1.058 301 V HN 1.175 nan 8.190 nan 0.000 0.440 302 D N 1.901 122.282 120.400 -0.032 0.000 2.481 302 D HA 0.272 4.910 4.640 -0.004 0.000 0.283 302 D C 0.823 177.110 176.300 -0.022 0.000 1.192 302 D CA -0.363 53.618 54.000 -0.032 0.000 1.100 302 D CB 0.475 41.246 40.800 -0.048 0.000 1.166 302 D HN 0.262 nan 8.370 nan 0.000 0.584 303 R N -1.160 119.327 120.500 -0.021 0.000 2.299 303 R HA 0.176 4.513 4.340 -0.004 0.000 0.197 303 R C 0.422 176.722 176.300 0.000 0.000 0.971 303 R CA 0.156 56.252 56.100 -0.007 0.000 1.030 303 R CB 0.204 30.504 30.300 -0.000 0.000 0.932 303 R HN 0.184 nan 8.270 nan 0.000 0.477 304 V N 0.393 120.292 119.914 -0.026 0.000 3.085 304 V HA 0.054 4.171 4.120 -0.004 0.000 0.345 304 V C 0.298 176.413 176.094 0.036 0.000 1.397 304 V CA 0.162 62.443 62.300 -0.031 0.000 1.165 304 V CB 0.582 32.300 31.823 -0.176 0.000 1.153 304 V HN 0.242 nan 8.190 nan 0.000 0.495 305 S N 0.884 116.612 115.700 0.047 0.000 3.380 305 S HA -0.213 4.254 4.470 -0.004 0.000 0.300 305 S C 0.638 175.324 174.600 0.144 0.000 1.255 305 S CA 1.306 59.570 58.200 0.107 0.000 0.963 305 S CB -1.036 62.250 63.200 0.143 0.000 1.106 305 S HN 0.907 nan 8.310 nan 0.000 0.629 306 R N 1.045 121.529 120.500 -0.027 0.000 2.474 306 R HA 0.629 4.966 4.340 -0.004 0.000 0.295 306 R C 0.371 176.568 176.300 -0.171 0.000 0.980 306 R CA -0.160 55.791 56.100 -0.248 0.000 0.934 306 R CB 0.704 30.679 30.300 -0.540 0.000 1.101 306 R HN 0.234 nan 8.270 nan 0.000 0.469 307 T N -0.340 114.105 114.554 -0.183 0.000 2.771 307 T HA 0.151 4.499 4.350 -0.004 0.000 0.290 307 T C 1.267 175.902 174.700 -0.108 0.000 1.005 307 T CA -0.775 61.261 62.100 -0.108 0.000 0.944 307 T CB 0.383 69.201 68.868 -0.084 0.000 1.147 307 T HN 0.464 nan 8.240 nan 0.000 0.534 308 L N 0.179 121.362 121.223 -0.066 0.000 2.552 308 L HA 0.392 4.730 4.340 -0.004 0.000 0.227 308 L C 1.483 178.326 176.870 -0.045 0.000 1.146 308 L CA 0.350 55.160 54.840 -0.050 0.000 0.858 308 L CB -1.576 40.466 42.059 -0.028 0.000 0.969 308 L HN 0.820 nan 8.230 nan 0.000 0.451 309 A N -0.415 122.372 122.820 -0.054 0.000 2.303 309 A HA 0.601 4.919 4.320 -0.004 0.000 0.317 309 A C 0.443 178.005 177.584 -0.036 0.000 1.149 309 A CA -0.262 51.761 52.037 -0.024 0.000 0.822 309 A CB 0.229 19.214 19.000 -0.026 0.000 1.131 309 A HN 0.270 nan 8.150 nan 0.000 0.493 310 T N -0.690 113.881 114.554 0.029 0.000 2.869 310 T HA 0.489 4.837 4.350 -0.004 0.000 0.295 310 T C 1.142 175.920 174.700 0.130 0.000 0.987 310 T CA 0.553 62.673 62.100 0.033 0.000 1.109 310 T CB 0.925 69.820 68.868 0.045 0.000 0.932 310 T HN 2.445 nan 8.240 nan 0.000 0.518 311 G N 2.826 111.646 108.800 0.035 0.000 2.205 311 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.261 311 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.261 311 G C 0.064 175.007 174.900 0.071 0.000 0.980 311 G CA 0.096 45.288 45.100 0.155 0.000 0.632 311 G HN 0.888 nan 8.290 nan 0.000 0.533 312 I N 1.018 121.513 120.570 -0.125 0.000 2.330 312 I HA 0.525 4.693 4.170 -0.004 0.000 0.289 312 I C -0.103 175.906 176.117 -0.179 0.000 1.001 312 I CA -1.118 60.105 61.300 -0.129 0.000 1.193 312 I CB 0.866 38.741 38.000 -0.208 0.000 1.345 312 I HN 0.035 nan 8.210 nan 0.000 0.461 313 Y N 4.596 124.879 120.300 -0.029 0.000 2.496 313 Y HA 0.793 5.340 4.550 -0.004 0.000 0.331 313 Y C 0.328 176.213 175.900 -0.024 0.000 1.140 313 Y CA -0.823 57.264 58.100 -0.021 0.000 1.166 313 Y CB 1.802 40.257 38.460 -0.008 0.000 1.249 313 Y HN 0.538 nan 8.280 nan 0.000 0.479 314 A N 0.911 123.817 122.820 0.143 0.000 2.498 314 A HA 0.984 5.302 4.320 -0.004 0.000 0.298 314 A C -1.441 176.183 177.584 0.066 0.000 1.075 314 A CA -0.284 51.799 52.037 0.076 0.000 0.714 314 A CB 1.396 20.423 19.000 0.046 0.000 1.299 314 A HN 1.078 nan 8.150 nan 0.000 0.407 315 A N 0.110 122.955 122.820 0.042 0.000 2.612 315 A HA 0.978 5.295 4.320 -0.004 0.000 0.293 315 A C 0.359 177.951 177.584 0.013 0.000 1.075 315 A CA 0.378 52.426 52.037 0.019 0.000 0.680 315 A CB 0.589 19.589 19.000 -0.000 0.000 1.279 315 A HN 2.938 nan 8.150 nan 0.000 0.411 316 G N 0.792 109.592 108.800 -0.001 0.000 2.632 316 G HA2 -0.073 3.884 3.960 -0.004 0.000 0.224 316 G HA3 -0.073 3.884 3.960 -0.004 0.000 0.224 316 G C 0.173 175.084 174.900 0.018 0.000 1.341 316 G CA 0.659 45.760 45.100 0.002 0.000 0.880 316 G HN 0.929 nan 8.290 nan 0.000 0.566 317 D N -0.183 120.241 120.400 0.040 0.000 2.228 317 D HA -0.146 4.492 4.640 -0.004 0.000 0.203 317 D C 2.590 178.982 176.300 0.152 0.000 0.988 317 D CA 2.233 56.279 54.000 0.076 0.000 0.864 317 D CB -0.660 40.201 40.800 0.102 0.000 0.928 317 D HN 0.976 nan 8.370 nan 0.000 0.469 318 C N -0.370 119.013 119.300 0.138 0.000 2.472 318 C HA 0.067 4.525 4.460 -0.004 0.000 0.278 318 C C 2.448 177.588 174.990 0.251 0.000 1.447 318 C CA 0.883 60.016 59.018 0.190 0.000 1.773 318 C CB -1.370 26.435 27.740 0.109 0.000 1.793 318 C HN 0.342 nan 8.230 nan 0.000 0.544 319 T N -3.283 111.353 114.554 0.136 0.000 3.065 319 T HA 0.393 4.741 4.350 -0.004 0.000 0.252 319 T C 1.759 176.397 174.700 -0.103 0.000 1.099 319 T CA 1.381 63.525 62.100 0.073 0.000 1.063 319 T CB -0.352 68.527 68.868 0.018 0.000 0.948 319 T HN 1.568 nan 8.240 nan 0.000 0.506 320 G N 1.113 109.709 108.800 -0.340 0.000 2.205 320 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.261 320 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.261 320 G C 0.731 175.353 174.900 -0.462 0.000 0.980 320 G CA 0.452 44.992 45.100 -0.933 0.000 0.632 320 G HN 0.526 nan 8.290 nan 0.000 0.533 321 L N -0.929 120.156 121.223 -0.231 0.000 1.944 321 L HA 0.196 4.533 4.340 -0.004 0.000 0.218 321 L C 1.182 177.983 176.870 -0.116 0.000 1.075 321 L CA 1.807 56.565 54.840 -0.137 0.000 0.767 321 L CB -0.083 41.929 42.059 -0.079 0.000 0.890 321 L HN 0.366 nan 8.230 nan 0.000 0.434 322 L N -1.210 119.957 121.223 -0.093 0.000 2.588 322 L HA 0.267 4.604 4.340 -0.004 0.000 0.263 322 L C -2.415 174.429 176.870 -0.044 0.000 0.935 322 L CA -1.316 53.487 54.840 -0.063 0.000 0.891 322 L CB 2.164 44.199 42.059 -0.041 0.000 1.318 322 L HN -0.063 nan 8.230 nan 0.000 0.409 323 P HA 0.269 nan 4.420 nan 0.000 0.231 323 P C -1.004 176.296 177.300 -0.001 0.000 1.756 323 P CA 0.267 63.363 63.100 -0.007 0.000 0.990 323 P CB -0.220 31.482 31.700 0.002 0.000 1.973 324 L N 0.068 121.290 121.223 -0.001 0.000 2.436 324 L HA 0.522 4.859 4.340 -0.004 0.000 0.268 324 L C 1.322 178.194 176.870 0.004 0.000 0.974 324 L CA -0.984 53.861 54.840 0.009 0.000 0.826 324 L CB 2.106 44.170 42.059 0.009 0.000 1.291 324 L HN -0.052 nan 8.230 nan 0.000 0.406 325 A N 1.397 124.224 122.820 0.012 0.000 1.972 325 A HA -0.157 4.161 4.320 -0.004 0.000 0.219 325 A C 2.205 179.774 177.584 -0.025 0.000 1.169 325 A CA 2.065 54.098 52.037 -0.005 0.000 0.635 325 A CB -0.410 18.596 19.000 0.008 0.000 0.810 325 A HN 0.870 nan 8.150 nan 0.000 0.446 326 S N -0.171 115.525 115.700 -0.007 0.000 2.355 326 S HA -0.128 4.339 4.470 -0.004 0.000 0.222 326 S C 1.685 176.271 174.600 -0.025 0.000 1.031 326 S CA 1.423 59.613 58.200 -0.016 0.000 0.993 326 S CB -1.052 62.149 63.200 0.002 0.000 0.859 326 S HN 0.296 nan 8.310 nan 0.000 0.453 327 V N 2.575 122.478 119.914 -0.018 0.000 2.594 327 V HA -0.065 4.052 4.120 -0.004 0.000 0.253 327 V C 3.036 179.111 176.094 -0.032 0.000 1.069 327 V CA 1.400 63.688 62.300 -0.021 0.000 1.082 327 V CB -1.600 30.212 31.823 -0.020 0.000 0.680 327 V HN 0.659 nan 8.190 nan 0.000 0.469 328 A N 0.341 123.138 122.820 -0.038 0.000 1.873 328 A HA -0.052 4.266 4.320 -0.004 0.000 0.215 328 A C 2.483 180.018 177.584 -0.081 0.000 1.186 328 A CA 1.921 53.929 52.037 -0.048 0.000 0.616 328 A CB -0.858 18.115 19.000 -0.044 0.000 0.823 328 A HN 0.538 nan 8.150 nan 0.000 0.442 329 A N -0.914 121.840 122.820 -0.110 0.000 1.859 329 A HA -0.232 4.086 4.320 -0.004 0.000 0.217 329 A C 2.185 179.705 177.584 -0.107 0.000 1.198 329 A CA 2.563 54.508 52.037 -0.153 0.000 0.629 329 A CB -0.625 18.277 19.000 -0.163 0.000 0.830 329 A HN 0.473 nan 8.150 nan 0.000 0.446 330 M N -0.136 119.428 119.600 -0.061 0.000 2.108 330 M HA -0.215 4.262 4.480 -0.004 0.000 0.261 330 M C 2.212 178.493 176.300 -0.032 0.000 1.066 330 M CA 1.913 57.196 55.300 -0.028 0.000 1.107 330 M CB -0.788 31.812 32.600 0.000 0.000 1.356 330 M HN 0.560 nan 8.290 nan 0.000 0.406 331 Q N -1.351 118.429 119.800 -0.033 0.000 2.135 331 Q HA -0.136 4.202 4.340 -0.004 0.000 0.204 331 Q C 2.009 177.981 176.000 -0.047 0.000 0.981 331 Q CA 1.457 57.246 55.803 -0.022 0.000 0.856 331 Q CB -0.586 28.143 28.738 -0.015 0.000 0.902 331 Q HN 0.727 nan 8.270 nan 0.000 0.425 332 G N 0.541 109.293 108.800 -0.081 0.000 2.394 332 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.214 332 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.214 332 G C 1.414 176.204 174.900 -0.184 0.000 1.176 332 G CA 0.408 45.439 45.100 -0.115 0.000 0.786 332 G HN 0.144 nan 8.290 nan 0.000 0.533 333 R N -0.214 120.166 120.500 -0.200 0.000 2.091 333 R HA 0.036 4.373 4.340 -0.004 0.000 0.238 333 R C 2.516 178.542 176.300 -0.455 0.000 1.136 333 R CA 1.169 57.057 56.100 -0.353 0.000 0.959 333 R CB -0.354 29.816 30.300 -0.216 0.000 0.856 333 R HN 0.420 nan 8.270 nan 0.000 0.437 334 I N -0.285 120.196 120.570 -0.149 0.000 2.252 334 I HA -0.211 3.957 4.170 -0.004 0.000 0.245 334 I C 2.242 178.346 176.117 -0.022 0.000 1.102 334 I CA 1.137 62.448 61.300 0.019 0.000 1.385 334 I CB -0.206 37.845 38.000 0.084 0.000 1.064 334 I HN 0.237 nan 8.210 nan 0.000 0.414 335 A N 0.336 123.090 122.820 -0.110 0.000 2.024 335 A HA -0.203 4.114 4.320 -0.004 0.000 0.220 335 A C 2.271 179.576 177.584 -0.465 0.000 1.164 335 A CA 1.475 53.347 52.037 -0.275 0.000 0.643 335 A CB -0.335 18.512 19.000 -0.255 0.000 0.806 335 A HN 0.314 nan 8.150 nan 0.000 0.451 336 M N -2.200 117.199 119.600 -0.334 0.000 2.357 336 M HA 0.047 4.525 4.480 -0.004 0.000 0.266 336 M C 1.880 178.117 176.300 -0.105 0.000 1.095 336 M CA 0.961 56.091 55.300 -0.284 0.000 1.156 336 M CB -1.245 31.189 32.600 -0.277 0.000 1.365 336 M HN 0.474 nan 8.290 nan 0.000 0.447 337 Y N -0.231 120.062 120.300 -0.013 0.000 2.274 337 Y HA -0.222 4.326 4.550 -0.004 0.000 0.290 337 Y C 2.687 178.604 175.900 0.029 0.000 1.145 337 Y CA 1.598 59.715 58.100 0.029 0.000 1.203 337 Y CB -1.387 37.096 38.460 0.039 0.000 0.984 337 Y HN 0.410 nan 8.280 nan 0.000 0.533 338 H N -0.584 118.555 119.070 0.115 0.000 2.333 338 H HA 0.033 4.586 4.556 -0.004 0.000 0.302 338 H C 2.192 177.565 175.328 0.076 0.000 1.075 338 H CA 1.526 57.637 56.048 0.106 0.000 1.348 338 H CB -0.106 29.749 29.762 0.154 0.000 1.393 338 H HN 0.154 nan 8.280 nan 0.000 0.509 339 A N 0.199 123.018 122.820 -0.002 0.000 2.066 339 A HA 0.027 4.344 4.320 -0.004 0.000 0.218 339 A C 1.880 179.427 177.584 -0.062 0.000 1.157 339 A CA 0.961 52.995 52.037 -0.005 0.000 0.670 339 A CB -0.363 18.575 19.000 -0.103 0.000 0.804 339 A HN 0.472 nan 8.150 nan 0.000 0.453 340 L N -0.963 120.221 121.223 -0.064 0.000 2.653 340 L HA 0.257 4.595 4.340 -0.004 0.000 0.231 340 L C 1.349 178.168 176.870 -0.084 0.000 1.153 340 L CA 0.357 55.124 54.840 -0.120 0.000 0.933 340 L CB -0.078 41.913 42.059 -0.112 0.000 1.175 340 L HN 0.516 nan 8.230 nan 0.000 0.473 341 G N 0.649 109.410 108.800 -0.065 0.000 2.221 341 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.265 341 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.265 341 G C 0.072 174.981 174.900 0.015 0.000 1.041 341 G CA 0.197 45.267 45.100 -0.051 0.000 0.807 341 G HN 0.466 nan 8.290 nan 0.000 0.502 342 E N -0.787 119.453 120.200 0.067 0.000 2.284 342 E HA 0.584 4.932 4.350 -0.004 0.000 0.255 342 E C 1.198 177.801 176.600 0.004 0.000 1.052 342 E CA -0.539 55.896 56.400 0.058 0.000 0.904 342 E CB 0.700 30.472 29.700 0.120 0.000 1.217 342 E HN 0.399 nan 8.360 nan 0.000 0.438 343 G N -0.190 108.572 108.800 -0.064 0.000 2.432 343 G HA2 0.304 4.261 3.960 -0.004 0.000 0.239 343 G HA3 0.304 4.261 3.960 -0.004 0.000 0.239 343 G C -0.675 174.198 174.900 -0.044 0.000 1.291 343 G CA -0.212 44.850 45.100 -0.063 0.000 0.863 343 G HN 0.152 nan 8.290 nan 0.000 0.560 344 V N 1.155 121.087 119.914 0.030 0.000 2.638 344 V HA 0.553 4.670 4.120 -0.004 0.000 0.306 344 V C -0.210 175.927 176.094 0.072 0.000 1.052 344 V CA -0.800 61.560 62.300 0.099 0.000 0.885 344 V CB 2.168 34.117 31.823 0.210 0.000 0.999 344 V HN 0.767 nan 8.190 nan 0.000 0.424 345 S N 5.032 120.774 115.700 0.069 0.000 2.733 345 S HA 0.540 5.007 4.470 -0.004 0.000 0.307 345 S C -2.564 172.072 174.600 0.060 0.000 1.127 345 S CA -0.925 57.303 58.200 0.048 0.000 1.097 345 S CB 1.428 64.643 63.200 0.024 0.000 1.003 345 S HN 0.639 nan 8.310 nan 0.000 0.477 346 P HA 0.068 nan 4.420 nan 0.000 0.266 346 P C -0.191 177.129 177.300 0.034 0.000 1.193 346 P CA -0.329 62.797 63.100 0.043 0.000 0.770 346 P CB 0.432 32.150 31.700 0.030 0.000 0.836 347 I N 2.546 123.133 120.570 0.029 0.000 2.416 347 I HA 0.145 4.312 4.170 -0.004 0.000 0.288 347 I C -0.078 176.046 176.117 0.011 0.000 1.051 347 I CA -0.501 60.812 61.300 0.021 0.000 1.375 347 I CB 0.283 38.292 38.000 0.016 0.000 1.407 347 I HN 0.237 nan 8.210 nan 0.000 0.516 348 R N 7.308 127.815 120.500 0.010 0.000 2.198 348 R HA 0.285 4.623 4.340 -0.004 0.000 0.339 348 R C 0.972 177.273 176.300 0.002 0.000 1.020 348 R CA -0.566 55.538 56.100 0.006 0.000 0.864 348 R CB 1.085 31.390 30.300 0.009 0.000 1.105 348 R HN 0.755 nan 8.270 nan 0.000 0.463 349 L N 1.926 123.147 121.223 -0.003 0.000 2.197 349 L HA -0.243 4.095 4.340 -0.004 0.000 0.215 349 L C 1.561 178.429 176.870 -0.003 0.000 1.095 349 L CA 1.666 56.502 54.840 -0.007 0.000 0.764 349 L CB -0.188 41.862 42.059 -0.014 0.000 0.897 349 L HN 0.568 nan 8.230 nan 0.000 0.436 350 R N -0.513 119.988 120.500 0.002 0.000 2.363 350 R HA -0.015 4.323 4.340 -0.004 0.000 0.236 350 R C 1.104 177.412 176.300 0.013 0.000 0.966 350 R CA 0.611 56.716 56.100 0.009 0.000 1.100 350 R CB 0.041 30.349 30.300 0.013 0.000 1.125 350 R HN 0.335 nan 8.270 nan 0.000 0.514 351 T N -3.770 110.790 114.554 0.009 0.000 3.252 351 T HA 0.240 4.587 4.350 -0.004 0.000 0.286 351 T C 0.138 174.842 174.700 0.006 0.000 1.013 351 T CA -0.418 61.688 62.100 0.010 0.000 0.914 351 T CB 0.364 69.239 68.868 0.010 0.000 1.131 351 T HN -0.226 nan 8.240 nan 0.000 0.529 352 V N 2.291 122.207 119.914 0.004 0.000 2.432 352 V HA 0.712 4.830 4.120 -0.004 0.000 0.275 352 V C 0.678 176.772 176.094 0.001 0.000 1.043 352 V CA -0.950 61.351 62.300 0.001 0.000 0.925 352 V CB 0.659 32.480 31.823 -0.002 0.000 0.985 352 V HN 0.685 nan 8.190 nan 0.000 0.466 353 A N 4.605 127.424 122.820 -0.002 0.000 2.276 353 A HA 0.808 5.125 4.320 -0.004 0.000 0.300 353 A C 0.251 177.828 177.584 -0.012 0.000 1.235 353 A CA -0.135 51.898 52.037 -0.008 0.000 0.867 353 A CB 0.455 19.447 19.000 -0.014 0.000 1.137 353 A HN 1.245 nan 8.150 nan 0.000 0.527 354 A N 2.505 125.319 122.820 -0.009 0.000 2.342 354 A HA 0.853 5.171 4.320 -0.004 0.000 0.323 354 A C 0.113 177.658 177.584 -0.065 0.000 1.125 354 A CA 0.039 52.067 52.037 -0.015 0.000 0.785 354 A CB 1.132 20.143 19.000 0.019 0.000 1.221 354 A HN 1.610 nan 8.150 nan 0.000 0.463 355 T N -0.987 113.459 114.554 -0.181 0.000 2.893 355 T HA 0.637 4.985 4.350 -0.004 0.000 0.291 355 T C -1.000 173.430 174.700 -0.451 0.000 1.028 355 T CA -0.581 61.287 62.100 -0.387 0.000 0.995 355 T CB 1.298 69.758 68.868 -0.680 0.000 1.051 355 T HN 0.725 nan 8.240 nan 0.000 0.470 356 V N 3.735 123.397 119.914 -0.419 0.000 2.328 356 V HA 0.397 4.514 4.120 -0.004 0.000 0.278 356 V C -0.513 175.382 176.094 -0.332 0.000 1.021 356 V CA -0.786 61.352 62.300 -0.269 0.000 0.838 356 V CB 0.292 31.974 31.823 -0.234 0.000 0.999 356 V HN 0.892 nan 8.190 nan 0.000 0.447 357 F N 4.148 124.047 119.950 -0.084 0.000 2.661 357 F HA 0.274 4.799 4.527 -0.003 0.000 0.356 357 F C 1.381 177.128 175.800 -0.089 0.000 1.244 357 F CA -0.225 57.721 58.000 -0.091 0.000 1.290 357 F CB -0.268 38.679 39.000 -0.088 0.000 1.677 357 F HN 0.595 nan 8.300 nan 0.000 0.649 358 T N -1.531 113.026 114.554 0.006 0.000 2.844 358 T HA 0.628 4.975 4.350 -0.004 0.000 0.274 358 T C 0.057 174.721 174.700 -0.060 0.000 0.991 358 T CA -1.262 60.826 62.100 -0.020 0.000 0.983 358 T CB 1.495 70.314 68.868 -0.082 0.000 1.310 358 T HN 0.072 nan 8.240 nan 0.000 0.596 359 R N 2.080 122.522 120.500 -0.096 0.000 2.320 359 R HA 0.455 4.792 4.340 -0.004 0.000 0.319 359 R C -2.664 173.551 176.300 -0.142 0.000 0.969 359 R CA -2.036 54.008 56.100 -0.093 0.000 0.857 359 R CB 1.070 31.333 30.300 -0.062 0.000 1.160 359 R HN 0.602 nan 8.270 nan 0.000 0.491 360 P HA 0.192 nan 4.420 nan 0.000 0.278 360 P C -0.508 176.687 177.300 -0.175 0.000 1.258 360 P CA -0.507 62.507 63.100 -0.142 0.000 0.811 360 P CB 1.193 32.801 31.700 -0.153 0.000 1.063 361 E N 0.472 120.572 120.200 -0.167 0.000 2.383 361 E HA 0.296 4.643 4.350 -0.004 0.000 0.264 361 E C -0.208 176.215 176.600 -0.293 0.000 1.050 361 E CA -0.225 56.042 56.400 -0.222 0.000 0.896 361 E CB 0.463 30.039 29.700 -0.206 0.000 0.982 361 E HN 0.372 nan 8.360 nan 0.000 0.424 362 I N 1.838 122.193 120.570 -0.358 0.000 2.389 362 I HA 0.435 4.603 4.170 -0.004 0.000 0.288 362 I C -0.474 175.451 176.117 -0.321 0.000 0.999 362 I CA -0.538 60.528 61.300 -0.390 0.000 1.129 362 I CB 1.649 39.291 38.000 -0.595 0.000 1.288 362 I HN 0.456 nan 8.210 nan 0.000 0.444 363 A N 5.186 127.876 122.820 -0.216 0.000 2.414 363 A HA 0.987 5.305 4.320 -0.004 0.000 0.306 363 A C -1.000 176.566 177.584 -0.029 0.000 1.054 363 A CA -0.487 51.471 52.037 -0.132 0.000 0.724 363 A CB 1.808 20.709 19.000 -0.165 0.000 1.267 363 A HN 0.817 nan 8.150 nan 0.000 0.418 364 A N 0.547 123.385 122.820 0.031 0.000 2.572 364 A HA 0.833 5.150 4.320 -0.004 0.000 0.295 364 A C -1.499 176.101 177.584 0.026 0.000 1.072 364 A CA -0.459 51.610 52.037 0.053 0.000 0.691 364 A CB 1.569 20.662 19.000 0.155 0.000 1.291 364 A HN 2.169 nan 8.150 nan 0.000 0.404 365 V N 0.833 120.754 119.914 0.012 0.000 2.851 365 V HA 0.827 4.945 4.120 -0.004 0.000 0.307 365 V C 0.297 176.410 176.094 0.032 0.000 1.129 365 V CA 1.338 63.645 62.300 0.012 0.000 0.932 365 V CB 1.511 33.331 31.823 -0.004 0.000 1.024 365 V HN 2.930 nan 8.190 nan 0.000 0.426 366 G N 4.016 112.843 108.800 0.045 0.000 2.447 366 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.220 366 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.220 366 G C -0.684 174.280 174.900 0.107 0.000 1.261 366 G CA -0.296 44.850 45.100 0.077 0.000 1.000 366 G HN 1.429 nan 8.290 nan 0.000 0.515 367 V N 3.362 123.365 119.914 0.148 0.000 2.521 367 V HA 0.373 4.490 4.120 -0.004 0.000 0.286 367 V C -1.274 174.911 176.094 0.152 0.000 1.034 367 V CA -0.297 62.067 62.300 0.107 0.000 1.045 367 V CB 1.130 32.988 31.823 0.058 0.000 0.974 367 V HN 0.607 nan 8.190 nan 0.000 0.480 368 P HA 0.034 nan 4.420 nan 0.000 0.269 368 P C 0.544 177.778 177.300 -0.110 0.000 1.217 368 P CA 0.052 63.181 63.100 0.047 0.000 0.783 368 P CB 0.523 32.208 31.700 -0.026 0.000 0.898 369 Q N 1.036 120.763 119.800 -0.122 0.000 2.172 369 Q HA -0.123 4.215 4.340 -0.004 0.000 0.200 369 Q C 1.613 177.474 176.000 -0.232 0.000 0.964 369 Q CA 1.541 57.111 55.803 -0.389 0.000 0.855 369 Q CB -0.165 28.430 28.738 -0.239 0.000 0.918 369 Q HN 0.536 nan 8.270 nan 0.000 0.444 370 S N 0.108 115.733 115.700 -0.124 0.000 2.398 370 S HA -0.222 4.246 4.470 -0.004 0.000 0.220 370 S C 1.939 176.472 174.600 -0.113 0.000 1.038 370 S CA 1.619 59.759 58.200 -0.099 0.000 1.080 370 S CB -1.238 61.920 63.200 -0.071 0.000 1.039 370 S HN 0.273 nan 8.310 nan 0.000 0.419 371 V N 2.748 122.602 119.914 -0.100 0.000 2.280 371 V HA -0.298 3.820 4.120 -0.004 0.000 0.258 371 V C 2.328 178.354 176.094 -0.114 0.000 1.081 371 V CA 2.323 64.568 62.300 -0.091 0.000 1.070 371 V CB -1.017 30.761 31.823 -0.076 0.000 0.666 371 V HN 0.481 nan 8.190 nan 0.000 0.450 372 I N -0.265 120.198 120.570 -0.178 0.000 2.252 372 I HA -0.166 4.002 4.170 -0.004 0.000 0.245 372 I C 1.402 177.430 176.117 -0.148 0.000 1.102 372 I CA 1.341 62.527 61.300 -0.191 0.000 1.385 372 I CB -0.395 37.408 38.000 -0.328 0.000 1.064 372 I HN 0.305 nan 8.210 nan 0.000 0.414 373 D N 1.170 121.480 120.400 -0.149 0.000 2.494 373 D HA 0.162 4.800 4.640 -0.004 0.000 0.249 373 D C 0.830 177.085 176.300 -0.076 0.000 1.223 373 D CA 0.313 54.250 54.000 -0.106 0.000 0.865 373 D CB 0.393 41.134 40.800 -0.099 0.000 0.974 373 D HN 0.324 nan 8.370 nan 0.000 0.491 374 A N -1.137 121.639 122.820 -0.072 0.000 2.622 374 A HA 0.495 4.813 4.320 -0.004 0.000 0.283 374 A C 1.539 179.094 177.584 -0.047 0.000 0.998 374 A CA 0.242 52.247 52.037 -0.053 0.000 0.985 374 A CB 0.164 19.133 19.000 -0.051 0.000 1.236 374 A HN 0.121 nan 8.150 nan 0.000 0.559 375 G N 0.298 109.067 108.800 -0.052 0.000 2.200 375 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.268 375 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.268 375 G C 1.127 176.004 174.900 -0.039 0.000 0.986 375 G CA 1.300 46.374 45.100 -0.043 0.000 0.677 375 G HN 0.907 nan 8.290 nan 0.000 0.532 376 S N -1.556 114.118 115.700 -0.043 0.000 2.406 376 S HA 0.231 4.699 4.470 -0.004 0.000 0.228 376 S C 0.897 175.476 174.600 -0.034 0.000 1.020 376 S CA 1.154 59.333 58.200 -0.036 0.000 0.965 376 S CB 0.533 63.711 63.200 -0.037 0.000 0.798 376 S HN 0.623 nan 8.310 nan 0.000 0.488 377 V N 1.465 121.352 119.914 -0.045 0.000 2.531 377 V HA 0.707 4.825 4.120 -0.004 0.000 0.301 377 V C -0.131 175.935 176.094 -0.046 0.000 1.034 377 V CA -1.172 61.104 62.300 -0.040 0.000 0.865 377 V CB 1.317 33.114 31.823 -0.044 0.000 0.995 377 V HN 0.366 nan 8.190 nan 0.000 0.424 378 A N 3.879 126.681 122.820 -0.030 0.000 2.322 378 A HA 0.986 5.303 4.320 -0.004 0.000 0.269 378 A C 0.222 177.792 177.584 -0.023 0.000 1.094 378 A CA 0.422 52.442 52.037 -0.028 0.000 0.807 378 A CB 0.999 19.989 19.000 -0.017 0.000 1.047 378 A HN 2.001 nan 8.150 nan 0.000 0.487 379 A N 1.278 124.084 122.820 -0.023 0.000 2.522 379 A HA 0.642 4.959 4.320 -0.004 0.000 0.294 379 A C -0.637 176.946 177.584 -0.001 0.000 1.001 379 A CA -0.655 51.380 52.037 -0.003 0.000 0.642 379 A CB 0.617 19.609 19.000 -0.013 0.000 1.326 379 A HN 0.911 nan 8.150 nan 0.000 0.435 380 R N -0.395 120.125 120.500 0.034 0.000 2.720 380 R HA 0.822 5.160 4.340 -0.004 0.000 0.272 380 R C -0.374 175.983 176.300 0.096 0.000 0.991 380 R CA 0.356 56.480 56.100 0.040 0.000 1.010 380 R CB 1.876 32.200 30.300 0.041 0.000 1.141 380 R HN 1.076 nan 8.270 nan 0.000 0.494 381 T N -0.480 114.135 114.554 0.101 0.000 2.896 381 T HA 0.648 4.996 4.350 -0.004 0.000 0.297 381 T C -0.697 174.098 174.700 0.159 0.000 1.108 381 T CA -0.803 61.434 62.100 0.227 0.000 1.004 381 T CB 1.452 70.451 68.868 0.219 0.000 1.159 381 T HN 0.559 nan 8.240 nan 0.000 0.499 382 I N 1.175 121.852 120.570 0.178 0.000 2.827 382 I HA 0.715 4.882 4.170 -0.004 0.000 0.298 382 I C -1.732 174.421 176.117 0.061 0.000 1.235 382 I CA -1.485 59.866 61.300 0.085 0.000 1.021 382 I CB 2.250 40.281 38.000 0.051 0.000 1.259 382 I HN 1.005 nan 8.210 nan 0.000 0.427 383 M N 8.220 127.830 119.600 0.016 0.000 2.093 383 M HA 0.477 4.954 4.480 -0.004 0.000 0.297 383 M C -2.238 174.059 176.300 -0.005 0.000 0.938 383 M CA -0.784 54.494 55.300 -0.036 0.000 0.920 383 M CB 1.498 34.005 32.600 -0.154 0.000 1.517 383 M HN 0.593 nan 8.290 nan 0.000 0.427 384 L N 8.365 129.615 121.223 0.044 0.000 2.265 384 L HA 0.702 5.040 4.340 -0.004 0.000 0.289 384 L C -2.592 174.342 176.870 0.107 0.000 1.033 384 L CA -1.677 53.199 54.840 0.059 0.000 0.814 384 L CB 1.198 43.288 42.059 0.052 0.000 1.203 384 L HN 0.472 nan 8.230 nan 0.000 0.423 385 P HA 0.191 nan 4.420 nan 0.000 0.276 385 P C 0.677 178.027 177.300 0.083 0.000 1.243 385 P CA -0.102 63.069 63.100 0.118 0.000 0.768 385 P CB 0.797 32.543 31.700 0.076 0.000 0.856 386 L N 3.262 124.536 121.223 0.084 0.000 2.450 386 L HA -0.157 4.181 4.340 -0.004 0.000 0.224 386 L C 2.433 179.304 176.870 0.001 0.000 1.149 386 L CA 0.869 55.724 54.840 0.027 0.000 0.816 386 L CB -0.459 41.597 42.059 -0.005 0.000 0.932 386 L HN 0.457 nan 8.230 nan 0.000 0.449 387 R N -0.168 120.330 120.500 -0.002 0.000 2.152 387 R HA -0.148 4.190 4.340 -0.004 0.000 0.232 387 R C 1.778 178.072 176.300 -0.010 0.000 1.117 387 R CA 1.831 57.917 56.100 -0.023 0.000 0.981 387 R CB -1.405 28.870 30.300 -0.041 0.000 0.870 387 R HN 0.383 nan 8.270 nan 0.000 0.451 388 T N -1.209 113.348 114.554 0.006 0.000 3.118 388 T HA -0.036 4.312 4.350 -0.004 0.000 0.260 388 T C 0.804 175.515 174.700 0.018 0.000 1.139 388 T CA -0.052 62.057 62.100 0.014 0.000 1.085 388 T CB -0.324 68.558 68.868 0.022 0.000 0.934 388 T HN 0.170 nan 8.240 nan 0.000 0.518 389 N N 1.145 119.848 118.700 0.006 0.000 2.444 389 N HA 0.390 5.128 4.740 -0.004 0.000 0.271 389 N C 1.275 176.768 175.510 -0.029 0.000 1.069 389 N CA 0.304 53.352 53.050 -0.003 0.000 0.965 389 N CB 1.549 40.028 38.487 -0.014 0.000 1.092 389 N HN 0.173 nan 8.380 nan 0.000 0.476 390 A N 4.425 127.219 122.820 -0.044 0.000 1.933 390 A HA -0.186 4.132 4.320 -0.004 0.000 0.218 390 A C 2.076 179.598 177.584 -0.104 0.000 1.175 390 A CA 1.370 53.364 52.037 -0.071 0.000 0.628 390 A CB -0.297 18.652 19.000 -0.085 0.000 0.814 390 A HN 0.757 nan 8.150 nan 0.000 0.444 391 R N 0.377 120.794 120.500 -0.139 0.000 2.075 391 R HA 0.018 4.355 4.340 -0.004 0.000 0.232 391 R C 2.096 178.348 176.300 -0.080 0.000 1.126 391 R CA 1.936 57.963 56.100 -0.121 0.000 0.963 391 R CB -1.028 29.192 30.300 -0.133 0.000 0.858 391 R HN 0.354 nan 8.270 nan 0.000 0.435 392 A N 0.824 123.603 122.820 -0.069 0.000 1.892 392 A HA -0.229 4.089 4.320 -0.004 0.000 0.218 392 A C 2.186 179.741 177.584 -0.048 0.000 1.188 392 A CA 1.981 53.984 52.037 -0.056 0.000 0.631 392 A CB -0.627 18.345 19.000 -0.047 0.000 0.822 392 A HN 0.434 nan 8.150 nan 0.000 0.447 393 K N -1.101 119.273 120.400 -0.043 0.000 2.063 393 K HA -0.122 4.196 4.320 -0.004 0.000 0.208 393 K C 2.040 178.622 176.600 -0.030 0.000 1.048 393 K CA 1.981 58.249 56.287 -0.032 0.000 0.928 393 K CB -0.253 32.232 32.500 -0.025 0.000 0.713 393 K HN 0.569 nan 8.250 nan 0.000 0.442 394 M N -0.343 119.231 119.600 -0.042 0.000 2.374 394 M HA -0.082 4.396 4.480 -0.004 0.000 0.264 394 M C 1.258 177.536 176.300 -0.036 0.000 1.067 394 M CA 1.148 56.424 55.300 -0.039 0.000 1.103 394 M CB 0.343 32.913 32.600 -0.051 0.000 1.402 394 M HN -0.099 nan 8.290 nan 0.000 0.444 395 S N 0.099 115.775 115.700 -0.039 0.000 2.614 395 S HA 0.090 4.558 4.470 -0.004 0.000 0.230 395 S C -0.134 174.452 174.600 -0.023 0.000 0.952 395 S CA -0.199 57.980 58.200 -0.036 0.000 0.949 395 S CB -0.390 62.783 63.200 -0.046 0.000 0.786 395 S HN 0.452 nan 8.310 nan 0.000 0.478 396 E N 1.183 121.374 120.200 -0.014 0.000 2.165 396 E HA -0.222 4.125 4.350 -0.004 0.000 0.203 396 E C -0.579 176.010 176.600 -0.019 0.000 1.335 396 E CA 0.451 56.852 56.400 0.000 0.000 0.708 396 E CB -1.417 28.310 29.700 0.045 0.000 1.105 396 E HN 0.571 nan 8.360 nan 0.000 0.346 397 M N 0.305 119.881 119.600 -0.040 0.000 2.188 397 M HA 0.241 4.719 4.480 -0.004 0.000 0.357 397 M C 1.282 177.529 176.300 -0.089 0.000 1.204 397 M CA -0.169 55.097 55.300 -0.057 0.000 1.095 397 M CB 1.345 33.908 32.600 -0.062 0.000 1.604 397 M HN -0.042 nan 8.290 nan 0.000 0.464 398 R N 0.066 120.491 120.500 -0.126 0.000 2.257 398 R HA 0.168 4.506 4.340 -0.004 0.000 0.195 398 R C 0.880 176.849 176.300 -0.552 0.000 0.921 398 R CA 1.075 56.992 56.100 -0.305 0.000 1.069 398 R CB 0.543 30.658 30.300 -0.309 0.000 1.115 398 R HN 0.633 nan 8.270 nan 0.000 0.571 399 H N -1.357 117.714 119.070 0.002 0.000 2.662 399 H HA 0.397 4.950 4.556 -0.004 0.000 0.268 399 H C 0.102 175.457 175.328 0.045 0.000 1.152 399 H CA 0.226 56.297 56.048 0.038 0.000 1.072 399 H CB 0.745 30.527 29.762 0.035 0.000 1.660 399 H HN 0.107 nan 8.280 nan 0.000 0.584 400 G N 1.139 109.947 108.800 0.014 0.000 2.503 400 G HA2 0.396 4.354 3.960 -0.004 0.000 0.257 400 G HA3 0.396 4.354 3.960 -0.004 0.000 0.257 400 G C -0.569 174.334 174.900 0.005 0.000 1.214 400 G CA -0.129 44.898 45.100 -0.123 0.000 0.839 400 G HN 0.193 nan 8.290 nan 0.000 0.559 401 F N -0.866 119.076 119.950 -0.014 0.000 2.711 401 F HA 0.728 5.254 4.527 -0.003 0.000 0.313 401 F C -1.165 174.618 175.800 -0.029 0.000 1.141 401 F CA -1.827 56.166 58.000 -0.013 0.000 0.941 401 F CB 1.325 40.329 39.000 0.007 0.000 1.349 401 F HN 0.414 nan 8.300 nan 0.000 0.464 402 V N 1.685 121.811 119.914 0.354 0.000 2.487 402 V HA 0.499 4.617 4.120 -0.004 0.000 0.298 402 V C -0.585 175.633 176.094 0.206 0.000 1.028 402 V CA -0.889 61.532 62.300 0.202 0.000 0.860 402 V CB 1.729 33.586 31.823 0.056 0.000 0.991 402 V HN 0.748 nan 8.190 nan 0.000 0.427 403 K N 4.440 124.923 120.400 0.138 0.000 2.207 403 K HA 0.775 5.092 4.320 -0.004 0.000 0.255 403 K C -1.320 175.086 176.600 -0.323 0.000 0.941 403 K CA -0.617 55.633 56.287 -0.062 0.000 0.825 403 K CB 2.212 34.674 32.500 -0.063 0.000 1.119 403 K HN 0.525 nan 8.250 nan 0.000 0.430 404 I N 3.095 123.476 120.570 -0.314 0.000 2.619 404 I HA 0.360 4.528 4.170 -0.004 0.000 0.292 404 I C -1.414 174.612 176.117 -0.152 0.000 1.100 404 I CA -0.890 60.203 61.300 -0.344 0.000 1.043 404 I CB 1.517 39.445 38.000 -0.120 0.000 1.239 404 I HN 0.416 nan 8.210 nan 0.000 0.420 405 F N 5.023 124.983 119.950 0.017 0.000 2.445 405 F HA 0.466 4.992 4.527 -0.001 0.000 0.348 405 F C 0.238 176.041 175.800 0.006 0.000 1.125 405 F CA -1.544 56.461 58.000 0.008 0.000 0.983 405 F CB 1.239 40.243 39.000 0.007 0.000 1.198 405 F HN 0.404 nan 8.300 nan 0.000 0.436 406 C N 1.380 120.791 119.300 0.184 0.000 2.562 406 C HA 0.874 5.332 4.460 -0.004 0.000 0.332 406 C C 0.364 175.399 174.990 0.074 0.000 1.201 406 C CA -1.264 57.816 59.018 0.103 0.000 1.803 406 C CB 1.509 29.289 27.740 0.066 0.000 2.328 406 C HN 0.865 nan 8.230 nan 0.000 0.500 407 R N 0.849 121.380 120.500 0.051 0.000 2.756 407 R HA 0.195 4.533 4.340 -0.004 0.000 0.264 407 R C 1.706 178.021 176.300 0.025 0.000 1.026 407 R CA 0.376 56.495 56.100 0.032 0.000 1.121 407 R CB 0.385 30.700 30.300 0.024 0.000 0.999 407 R HN 0.817 nan 8.270 nan 0.000 0.449 408 R N 0.550 121.059 120.500 0.015 0.000 2.090 408 R HA -0.077 4.260 4.340 -0.004 0.000 0.228 408 R C 1.704 178.010 176.300 0.011 0.000 1.110 408 R CA 1.832 57.939 56.100 0.012 0.000 0.973 408 R CB -0.112 30.191 30.300 0.004 0.000 0.869 408 R HN 0.713 nan 8.270 nan 0.000 0.440 409 S N 0.094 115.799 115.700 0.009 0.000 2.404 409 S HA -0.067 4.401 4.470 -0.004 0.000 0.223 409 S C 2.074 176.680 174.600 0.009 0.000 1.040 409 S CA 1.158 59.363 58.200 0.008 0.000 0.957 409 S CB -0.198 63.005 63.200 0.006 0.000 0.826 409 S HN 0.413 nan 8.310 nan 0.000 0.491 410 T N -2.431 112.130 114.554 0.011 0.000 3.037 410 T HA 0.485 4.833 4.350 -0.004 0.000 0.251 410 T C 1.672 176.381 174.700 0.014 0.000 1.079 410 T CA 0.761 62.868 62.100 0.012 0.000 1.067 410 T CB -0.109 68.765 68.868 0.011 0.000 0.948 410 T HN 1.035 nan 8.240 nan 0.000 0.496 411 G N 1.118 109.929 108.800 0.019 0.000 2.179 411 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.260 411 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.260 411 G C 0.087 175.001 174.900 0.023 0.000 0.977 411 G CA -0.049 45.064 45.100 0.021 0.000 0.641 411 G HN 0.743 nan 8.290 nan 0.000 0.533 412 V N 1.664 121.592 119.914 0.023 0.000 2.485 412 V HA 0.271 4.389 4.120 -0.004 0.000 0.287 412 V C 1.469 177.583 176.094 0.033 0.000 1.022 412 V CA -0.224 62.090 62.300 0.023 0.000 1.067 412 V CB 1.313 33.148 31.823 0.021 0.000 0.967 412 V HN 0.307 nan 8.190 nan 0.000 0.479 413 V N 7.357 127.287 119.914 0.028 0.000 2.540 413 V HA 0.013 4.131 4.120 -0.004 0.000 0.297 413 V C 1.117 177.238 176.094 0.044 0.000 1.024 413 V CA 0.886 63.205 62.300 0.032 0.000 1.105 413 V CB 0.531 32.361 31.823 0.011 0.000 0.938 413 V HN 0.903 nan 8.190 nan 0.000 0.482 414 I N 1.712 122.329 120.570 0.078 0.000 4.240 414 I HA 0.730 4.897 4.170 -0.004 0.000 0.331 414 I C 0.567 176.762 176.117 0.131 0.000 1.381 414 I CA 0.186 61.542 61.300 0.093 0.000 1.136 414 I CB 0.742 38.799 38.000 0.095 0.000 1.137 414 I HN 0.668 nan 8.210 nan 0.000 0.411 415 G N 0.000 108.863 108.800 0.105 0.000 2.356 415 G HA2 0.554 4.511 3.960 -0.004 0.000 0.294 415 G HA3 0.554 4.511 3.960 -0.004 0.000 0.294 415 G C -1.290 173.456 174.900 -0.255 0.000 1.423 415 G CA -0.178 44.958 45.100 0.061 0.000 0.806 415 G HN 0.494 nan 8.290 nan 0.000 0.527 416 G N -1.978 106.609 108.800 -0.355 0.000 2.489 416 G HA2 0.680 4.638 3.960 -0.004 0.000 0.291 416 G HA3 0.680 4.638 3.960 -0.004 0.000 0.291 416 G C -1.991 172.753 174.900 -0.260 0.000 1.487 416 G CA 0.069 44.876 45.100 -0.489 0.000 0.795 416 G HN 1.455 nan 8.290 nan 0.000 0.513 417 V N -0.360 119.448 119.914 -0.176 0.000 2.925 417 V HA 0.808 4.926 4.120 -0.004 0.000 0.311 417 V C -0.601 175.503 176.094 0.016 0.000 1.104 417 V CA -0.686 61.628 62.300 0.023 0.000 0.954 417 V CB 2.084 34.044 31.823 0.229 0.000 1.022 417 V HN 0.823 nan 8.190 nan 0.000 0.427 418 V N 3.735 123.597 119.914 -0.086 0.000 2.760 418 V HA 0.584 4.701 4.120 -0.004 0.000 0.309 418 V C -0.924 174.956 176.094 -0.357 0.000 1.077 418 V CA -0.606 61.574 62.300 -0.200 0.000 0.910 418 V CB 2.344 34.081 31.823 -0.144 0.000 1.008 418 V HN 0.568 nan 8.190 nan 0.000 0.424 419 V N 3.627 123.198 119.914 -0.572 0.000 2.385 419 V HA 0.908 5.025 4.120 -0.004 0.000 0.277 419 V C 0.109 175.959 176.094 -0.407 0.000 1.012 419 V CA 0.154 62.102 62.300 -0.587 0.000 0.832 419 V CB 0.990 32.216 31.823 -0.994 0.000 1.028 419 V HN 1.147 nan 8.190 nan 0.000 0.436 420 A N 5.773 128.433 122.820 -0.267 0.000 2.557 420 A HA 0.888 5.205 4.320 -0.004 0.000 0.292 420 A C -2.727 174.773 177.584 -0.140 0.000 1.139 420 A CA -1.065 50.862 52.037 -0.182 0.000 0.665 420 A CB 1.287 20.197 19.000 -0.150 0.000 1.285 420 A HN 0.413 nan 8.150 nan 0.000 0.433 421 P HA 0.005 nan 4.420 nan 0.000 0.220 421 P C 0.587 177.855 177.300 -0.054 0.000 1.148 421 P CA 1.350 64.407 63.100 -0.072 0.000 0.803 421 P CB -0.049 31.616 31.700 -0.059 0.000 0.782 422 I N -6.633 113.900 120.570 -0.061 0.000 3.326 422 I HA 0.519 4.687 4.170 -0.004 0.000 0.336 422 I C 1.264 177.342 176.117 -0.064 0.000 1.543 422 I CA -0.569 60.708 61.300 -0.039 0.000 1.013 422 I CB 0.008 37.991 38.000 -0.029 0.000 1.468 422 I HN -0.288 nan 8.210 nan 0.000 0.515 423 A N 1.937 124.692 122.820 -0.108 0.000 1.986 423 A HA -0.238 4.079 4.320 -0.004 0.000 0.220 423 A C 2.562 180.071 177.584 -0.124 0.000 1.171 423 A CA 2.476 54.429 52.037 -0.139 0.000 0.640 423 A CB -0.738 18.143 19.000 -0.199 0.000 0.811 423 A HN 0.761 nan 8.150 nan 0.000 0.451 424 S N -0.246 115.381 115.700 -0.121 0.000 2.419 424 S HA -0.196 4.271 4.470 -0.004 0.000 0.235 424 S C 1.524 176.112 174.600 -0.021 0.000 1.019 424 S CA 1.513 59.660 58.200 -0.089 0.000 0.982 424 S CB -0.290 62.932 63.200 0.036 0.000 0.789 424 S HN 0.664 nan 8.310 nan 0.000 0.490 425 E N 1.563 121.755 120.200 -0.013 0.000 2.099 425 E HA 0.215 4.563 4.350 -0.004 0.000 0.191 425 E C 2.236 178.820 176.600 -0.027 0.000 0.962 425 E CA 0.419 56.813 56.400 -0.009 0.000 0.826 425 E CB -0.626 29.071 29.700 -0.004 0.000 0.788 425 E HN 0.487 nan 8.360 nan 0.000 0.461 426 L N 0.933 122.131 121.223 -0.042 0.000 2.263 426 L HA -0.161 4.176 4.340 -0.004 0.000 0.216 426 L C 2.475 179.316 176.870 -0.048 0.000 1.111 426 L CA 0.484 55.296 54.840 -0.047 0.000 0.773 426 L CB -0.401 41.621 42.059 -0.061 0.000 0.906 426 L HN 0.066 nan 8.230 nan 0.000 0.439 427 I N -0.563 119.974 120.570 -0.054 0.000 2.546 427 I HA -0.223 3.944 4.170 -0.004 0.000 0.255 427 I C 2.133 178.229 176.117 -0.035 0.000 1.163 427 I CA 0.839 62.108 61.300 -0.051 0.000 1.457 427 I CB -0.082 37.882 38.000 -0.060 0.000 1.092 427 I HN 0.094 nan 8.210 nan 0.000 0.434 428 L N 1.903 123.111 121.223 -0.025 0.000 1.978 428 L HA -0.178 4.160 4.340 -0.004 0.000 0.218 428 L C -0.468 176.394 176.870 -0.015 0.000 1.075 428 L CA 2.546 57.378 54.840 -0.014 0.000 0.767 428 L CB -2.231 39.823 42.059 -0.007 0.000 0.890 428 L HN 0.143 nan 8.230 nan 0.000 0.434 429 P HA -0.181 nan 4.420 nan 0.000 0.216 429 P C 2.075 179.364 177.300 -0.018 0.000 1.153 429 P CA 1.882 64.973 63.100 -0.015 0.000 0.858 429 P CB -0.049 31.640 31.700 -0.017 0.000 0.789 430 I N -1.170 119.383 120.570 -0.028 0.000 2.353 430 I HA -0.195 3.972 4.170 -0.004 0.000 0.248 430 I C 2.341 178.444 176.117 -0.023 0.000 1.119 430 I CA 1.187 62.467 61.300 -0.033 0.000 1.417 430 I CB -0.810 37.157 38.000 -0.056 0.000 1.078 430 I HN -0.106 nan 8.210 nan 0.000 0.421 431 A N 0.612 123.421 122.820 -0.019 0.000 1.883 431 A HA -0.223 4.094 4.320 -0.004 0.000 0.217 431 A C 2.535 180.116 177.584 -0.004 0.000 1.186 431 A CA 2.199 54.230 52.037 -0.010 0.000 0.624 431 A CB -1.208 17.788 19.000 -0.008 0.000 0.822 431 A HN 0.350 nan 8.150 nan 0.000 0.444 432 V N -0.846 119.065 119.914 -0.004 0.000 2.490 432 V HA -0.089 4.028 4.120 -0.004 0.000 0.250 432 V C 2.473 178.567 176.094 -0.001 0.000 1.061 432 V CA 2.281 64.580 62.300 -0.001 0.000 1.064 432 V CB -0.996 30.826 31.823 -0.001 0.000 0.670 432 V HN 0.599 nan 8.190 nan 0.000 0.461 433 A N 0.044 122.863 122.820 -0.003 0.000 1.877 433 A HA -0.097 4.220 4.320 -0.004 0.000 0.216 433 A C 2.389 179.975 177.584 0.004 0.000 1.186 433 A CA 2.313 54.350 52.037 -0.001 0.000 0.620 433 A CB -0.966 18.031 19.000 -0.005 0.000 0.822 433 A HN 0.528 nan 8.150 nan 0.000 0.443 434 V N -0.004 119.913 119.914 0.004 0.000 2.295 434 V HA -0.274 3.844 4.120 -0.004 0.000 0.246 434 V C 2.742 178.843 176.094 0.012 0.000 1.049 434 V CA 2.362 64.669 62.300 0.012 0.000 1.024 434 V CB -0.769 31.062 31.823 0.014 0.000 0.648 434 V HN 0.750 nan 8.190 nan 0.000 0.447 435 Q N 0.621 120.425 119.800 0.008 0.000 2.291 435 Q HA -0.088 4.250 4.340 -0.004 0.000 0.205 435 Q C 1.289 177.292 176.000 0.006 0.000 0.970 435 Q CA 1.561 57.368 55.803 0.008 0.000 0.876 435 Q CB -0.100 28.642 28.738 0.007 0.000 0.935 435 Q HN 0.694 nan 8.270 nan 0.000 0.455 436 N N 0.021 118.724 118.700 0.005 0.000 2.351 436 N HA 0.188 4.925 4.740 -0.004 0.000 0.254 436 N C -0.913 174.600 175.510 0.005 0.000 1.241 436 N CA -0.119 52.933 53.050 0.003 0.000 0.883 436 N CB 0.607 39.095 38.487 0.001 0.000 1.202 436 N HN 0.144 nan 8.380 nan 0.000 0.512 437 R N 0.908 121.412 120.500 0.007 0.000 3.301 437 R HA -0.155 4.182 4.340 -0.004 0.000 0.249 437 R C -0.324 175.981 176.300 0.008 0.000 0.964 437 R CA 0.526 56.632 56.100 0.009 0.000 0.653 437 R CB -1.657 28.648 30.300 0.009 0.000 1.043 437 R HN 0.390 nan 8.270 nan 0.000 0.454 438 I N -0.241 120.333 120.570 0.007 0.000 2.529 438 I HA 0.037 4.205 4.170 -0.004 0.000 0.284 438 I C 1.386 177.508 176.117 0.008 0.000 1.082 438 I CA 0.147 61.450 61.300 0.006 0.000 1.406 438 I CB 1.312 39.314 38.000 0.003 0.000 1.405 438 I HN -0.001 nan 8.210 nan 0.000 0.548 439 T N 4.150 118.709 114.554 0.008 0.000 2.913 439 T HA 0.180 4.528 4.350 -0.004 0.000 0.287 439 T C 1.246 175.952 174.700 0.009 0.000 1.008 439 T CA -0.754 61.352 62.100 0.010 0.000 1.067 439 T CB 1.343 70.216 68.868 0.009 0.000 0.996 439 T HN 0.477 nan 8.240 nan 0.000 0.513 440 V N 2.535 122.456 119.914 0.012 0.000 2.626 440 V HA -0.088 4.030 4.120 -0.004 0.000 0.252 440 V C 1.971 178.070 176.094 0.009 0.000 1.067 440 V CA 1.664 63.971 62.300 0.011 0.000 1.081 440 V CB -1.109 30.723 31.823 0.015 0.000 0.686 440 V HN 0.715 nan 8.190 nan 0.000 0.468 441 N N 1.212 119.917 118.700 0.009 0.000 2.069 441 N HA -0.169 4.569 4.740 -0.004 0.000 0.191 441 N C 1.842 177.355 175.510 0.006 0.000 1.031 441 N CA 2.017 55.071 53.050 0.007 0.000 0.852 441 N CB -0.394 38.097 38.487 0.007 0.000 1.018 441 N HN 0.648 nan 8.380 nan 0.000 0.423 442 E N -0.257 119.946 120.200 0.005 0.000 2.077 442 E HA -0.118 4.230 4.350 -0.004 0.000 0.193 442 E C 1.637 178.239 176.600 0.004 0.000 0.989 442 E CA 0.568 56.971 56.400 0.004 0.000 0.800 442 E CB -0.099 29.603 29.700 0.004 0.000 0.746 442 E HN 0.139 nan 8.360 nan 0.000 0.452 443 L N 0.365 121.590 121.223 0.004 0.000 2.056 443 L HA -0.049 4.288 4.340 -0.004 0.000 0.207 443 L C 2.048 178.920 176.870 0.004 0.000 1.078 443 L CA 1.860 56.702 54.840 0.003 0.000 0.749 443 L CB -0.796 41.263 42.059 0.001 0.000 0.901 443 L HN 0.091 nan 8.230 nan 0.000 0.433 444 A N -1.764 121.059 122.820 0.006 0.000 2.216 444 A HA -0.168 4.150 4.320 -0.004 0.000 0.214 444 A C 2.059 179.647 177.584 0.007 0.000 1.160 444 A CA 1.100 53.141 52.037 0.007 0.000 0.725 444 A CB -0.394 18.611 19.000 0.007 0.000 0.784 444 A HN 0.631 nan 8.150 nan 0.000 0.472 445 Q N -0.495 119.308 119.800 0.005 0.000 2.376 445 Q HA 0.007 4.344 4.340 -0.004 0.000 0.206 445 Q C -0.111 175.892 176.000 0.005 0.000 0.921 445 Q CA 0.426 56.232 55.803 0.004 0.000 0.911 445 Q CB 0.103 28.843 28.738 0.003 0.000 1.032 445 Q HN 0.552 nan 8.270 nan 0.000 0.510 446 T N 2.089 116.646 114.554 0.006 0.000 2.853 446 T HA 0.157 4.505 4.350 -0.004 0.000 0.298 446 T C 0.256 174.962 174.700 0.011 0.000 0.978 446 T CA 0.031 62.135 62.100 0.007 0.000 1.152 446 T CB 0.452 69.324 68.868 0.006 0.000 0.914 446 T HN 0.117 nan 8.240 nan 0.000 0.539 447 L N 3.600 124.829 121.223 0.011 0.000 2.415 447 L HA 0.330 4.667 4.340 -0.004 0.000 0.269 447 L C 1.068 177.952 176.870 0.023 0.000 1.244 447 L CA -0.555 54.295 54.840 0.016 0.000 1.113 447 L CB -0.517 41.549 42.059 0.013 0.000 1.352 447 L HN 0.740 nan 8.230 nan 0.000 0.433 448 A N 2.870 125.707 122.820 0.029 0.000 2.386 448 A HA 0.431 4.749 4.320 -0.004 0.000 0.248 448 A C 0.292 177.907 177.584 0.052 0.000 1.082 448 A CA -0.490 51.566 52.037 0.032 0.000 0.789 448 A CB 0.475 19.493 19.000 0.029 0.000 1.025 448 A HN 0.288 nan 8.150 nan 0.000 0.490 449 V N 1.574 121.514 119.914 0.042 0.000 2.599 449 V HA 0.037 4.154 4.120 -0.004 0.000 0.300 449 V C -0.126 176.018 176.094 0.083 0.000 1.034 449 V CA 0.719 63.051 62.300 0.053 0.000 1.115 449 V CB -0.303 31.529 31.823 0.015 0.000 0.934 449 V HN 0.711 nan 8.190 nan 0.000 0.485 450 Y N 7.188 127.483 120.300 -0.007 0.000 2.352 450 Y HA 0.676 5.223 4.550 -0.004 0.000 0.339 450 Y C -2.102 173.793 175.900 -0.007 0.000 0.992 450 Y CA -2.681 55.414 58.100 -0.007 0.000 1.100 450 Y CB 1.817 40.274 38.460 -0.006 0.000 1.192 450 Y HN 0.569 nan 8.280 nan 0.000 0.458 451 P HA 0.381 nan 4.420 nan 0.000 0.293 451 P C -1.453 175.624 177.300 -0.371 0.000 1.313 451 P CA -0.359 62.177 63.100 -0.941 0.000 0.787 451 P CB 1.379 32.613 31.700 -0.777 0.000 0.910 452 S N 1.770 117.318 115.700 -0.253 0.000 2.579 452 S HA 0.379 4.847 4.470 -0.004 0.000 0.272 452 S C 0.553 175.096 174.600 -0.094 0.000 1.141 452 S CA -0.897 57.226 58.200 -0.128 0.000 0.843 452 S CB 1.004 64.162 63.200 -0.071 0.000 1.122 452 S HN 0.186 nan 8.310 nan 0.000 0.468 453 L N 1.840 123.020 121.223 -0.072 0.000 2.156 453 L HA -0.015 4.323 4.340 -0.004 0.000 0.208 453 L C 2.730 179.577 176.870 -0.038 0.000 1.095 453 L CA 1.470 56.276 54.840 -0.056 0.000 0.770 453 L CB -0.553 41.471 42.059 -0.059 0.000 0.914 453 L HN 0.960 nan 8.230 nan 0.000 0.439 454 S N -0.617 115.063 115.700 -0.033 0.000 2.474 454 S HA -0.077 4.391 4.470 -0.004 0.000 0.235 454 S C 1.885 176.483 174.600 -0.004 0.000 0.997 454 S CA 0.750 58.938 58.200 -0.020 0.000 0.949 454 S CB -0.575 62.614 63.200 -0.019 0.000 0.766 454 S HN 0.433 nan 8.310 nan 0.000 0.517 455 G N 0.659 109.462 108.800 0.005 0.000 2.598 455 G HA2 0.008 3.966 3.960 -0.004 0.000 0.215 455 G HA3 0.008 3.966 3.960 -0.004 0.000 0.215 455 G C 1.373 176.294 174.900 0.034 0.000 1.131 455 G CA 0.498 45.620 45.100 0.035 0.000 0.785 455 G HN 0.555 nan 8.290 nan 0.000 0.539 456 S N -0.256 115.454 115.700 0.016 0.000 2.470 456 S HA 0.146 4.613 4.470 -0.004 0.000 0.225 456 S C 2.161 176.769 174.600 0.012 0.000 1.006 456 S CA -0.116 58.095 58.200 0.018 0.000 0.934 456 S CB -0.001 63.206 63.200 0.012 0.000 0.778 456 S HN 0.382 nan 8.310 nan 0.000 0.517 457 I N 0.632 121.203 120.570 0.002 0.000 2.233 457 I HA -0.129 4.039 4.170 -0.004 0.000 0.243 457 I C 2.552 178.669 176.117 0.000 0.000 1.093 457 I CA 1.044 62.340 61.300 -0.006 0.000 1.380 457 I CB -0.501 37.490 38.000 -0.015 0.000 1.067 457 I HN 0.177 nan 8.210 nan 0.000 0.413 458 T N 0.027 114.585 114.554 0.007 0.000 2.720 458 T HA -0.195 4.153 4.350 -0.004 0.000 0.268 458 T C 1.897 176.606 174.700 0.015 0.000 1.037 458 T CA 1.366 63.473 62.100 0.012 0.000 1.144 458 T CB -0.132 68.747 68.868 0.019 0.000 0.864 458 T HN 0.262 nan 8.240 nan 0.000 0.444 459 E N 0.436 120.648 120.200 0.021 0.000 2.152 459 E HA 0.031 4.378 4.350 -0.004 0.000 0.192 459 E C 2.478 179.089 176.600 0.018 0.000 0.983 459 E CA 0.771 57.184 56.400 0.021 0.000 0.818 459 E CB -0.225 29.492 29.700 0.029 0.000 0.758 459 E HN 0.465 nan 8.360 nan 0.000 0.467 460 A N 1.466 124.295 122.820 0.015 0.000 1.883 460 A HA -0.186 4.131 4.320 -0.004 0.000 0.217 460 A C 2.398 179.989 177.584 0.011 0.000 1.186 460 A CA 2.258 54.303 52.037 0.013 0.000 0.624 460 A CB -0.590 18.413 19.000 0.005 0.000 0.822 460 A HN 0.288 nan 8.150 nan 0.000 0.444 461 A N -0.665 122.159 122.820 0.007 0.000 1.898 461 A HA -0.108 4.209 4.320 -0.004 0.000 0.216 461 A C 2.221 179.812 177.584 0.012 0.000 1.181 461 A CA 1.636 53.678 52.037 0.008 0.000 0.620 461 A CB -0.503 18.499 19.000 0.004 0.000 0.819 461 A HN 0.554 nan 8.150 nan 0.000 0.442 462 R N -0.250 120.257 120.500 0.012 0.000 2.103 462 R HA -0.157 4.181 4.340 -0.004 0.000 0.242 462 R C 2.240 178.547 176.300 0.013 0.000 1.142 462 R CA 1.808 57.915 56.100 0.011 0.000 0.960 462 R CB -0.249 30.058 30.300 0.011 0.000 0.858 462 R HN 0.502 nan 8.270 nan 0.000 0.439 463 R N -0.016 120.493 120.500 0.015 0.000 2.189 463 R HA -0.036 4.302 4.340 -0.004 0.000 0.223 463 R C 1.799 178.110 176.300 0.019 0.000 1.092 463 R CA 0.812 56.922 56.100 0.016 0.000 0.989 463 R CB -0.024 30.287 30.300 0.018 0.000 0.876 463 R HN 0.322 nan 8.270 nan 0.000 0.457 464 L N 0.220 121.456 121.223 0.021 0.000 2.591 464 L HA 0.144 4.482 4.340 -0.004 0.000 0.228 464 L C 0.672 177.555 176.870 0.021 0.000 1.133 464 L CA -0.163 54.693 54.840 0.026 0.000 0.880 464 L CB -0.088 41.991 42.059 0.034 0.000 1.033 464 L HN 0.150 nan 8.230 nan 0.000 0.450 465 M N 0.486 120.096 119.600 0.016 0.000 2.249 465 M HA 0.321 4.798 4.480 -0.004 0.000 0.340 465 M C 0.184 176.491 176.300 0.012 0.000 1.166 465 M CA 0.484 55.792 55.300 0.013 0.000 1.115 465 M CB 0.767 33.373 32.600 0.010 0.000 1.606 465 M HN 0.210 nan 8.290 nan 0.000 0.448 466 A N 0.000 122.826 122.820 0.011 0.000 2.254 466 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 466 A CA 0.000 52.042 52.037 0.009 0.000 0.836 466 A CB 0.000 19.006 19.000 0.010 0.000 0.831 466 A HN 0.000 nan 8.150 nan 0.000 0.486