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 2vmw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYLPQQDPQ VFAAIEQERK RQHAKIELIA SENFVSRAVM EAQGSVLTNK DATA SEQUENCE YAEGYPGRRY YGGCEYVDIV EELARERAKQ LFGAEHANVQ PHSGAQANMA DATA SEQUENCE VYFTVLEHGD TVLGMNLSHG GHLTHGSPVN FSGVQYNFVA YGVDPETHVI DATA SEQUENCE DYDDVREKAR LHRPKLIVAA ASAYPRIIDF AKFREIADEV GAYLMVDMAH DATA SEQUENCE IAGLVAAGLH PNPVPYAHFV TTTTHKTLRG PRGGMILCQE QFAKQIDKAI DATA SEQUENCE FPGIQGGPLM HVIAAKAVAF GEALQDDFKA YAKRVVDNAK RLASALQNEG DATA SEQUENCE FTLVSGGTDN HLLLVDLRPQ QLTGKTAEKV LDEVGITVNK NTIPYDPESP DATA SEQUENCE GVTSGIRIGT AAVTTRGFGL EEMDEIAAII GLVLKNVGSE QALEEARQRV DATA SEQUENCE AALTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.219 176.300 -0.135 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 K N 0.395 120.692 120.400 -0.172 0.000 2.380 2 K HA 0.228 4.561 4.320 0.021 0.000 0.200 2 K C 0.674 176.972 176.600 -0.503 0.000 1.201 2 K CA 0.692 56.740 56.287 -0.398 0.000 0.916 2 K CB 0.534 32.693 32.500 -0.569 0.000 1.187 2 K HN 0.661 nan 8.250 nan 0.000 0.498 3 Y N 0.298 120.522 120.300 -0.126 0.000 2.441 3 Y HA 0.016 4.566 4.550 0.001 0.000 0.288 3 Y C 1.862 177.682 175.900 -0.134 0.000 1.118 3 Y CA 0.038 58.071 58.100 -0.112 0.000 1.215 3 Y CB -0.028 38.388 38.460 -0.074 0.000 1.118 3 Y HN 0.001 nan 8.280 nan 0.000 0.547 4 L N 1.541 122.764 121.223 0.001 0.000 2.042 4 L HA -0.084 4.268 4.340 0.021 0.000 0.210 4 L C -0.918 175.837 176.870 -0.191 0.000 1.076 4 L CA 2.020 56.835 54.840 -0.042 0.000 0.749 4 L CB -1.573 40.511 42.059 0.043 0.000 0.893 4 L HN -0.000 nan 8.230 nan 0.000 0.432 5 P HA -0.188 nan 4.420 nan 0.000 0.218 5 P C 1.417 178.555 177.300 -0.270 0.000 1.148 5 P CA 1.220 63.883 63.100 -0.729 0.000 0.822 5 P CB 0.087 31.142 31.700 -1.076 0.000 0.784 6 Q N -0.486 119.193 119.800 -0.201 0.000 2.123 6 Q HA -0.143 4.209 4.340 0.021 0.000 0.196 6 Q C 2.297 178.271 176.000 -0.044 0.000 0.958 6 Q CA 1.509 57.251 55.803 -0.102 0.000 0.841 6 Q CB -0.912 27.770 28.738 -0.093 0.000 0.915 6 Q HN 0.024 nan 8.270 nan 0.000 0.455 7 Q N 0.267 120.053 119.800 -0.024 0.000 2.079 7 Q HA -0.059 4.294 4.340 0.021 0.000 0.200 7 Q C -0.347 175.659 176.000 0.010 0.000 0.974 7 Q CA 1.600 57.405 55.803 0.004 0.000 0.840 7 Q CB 0.236 28.986 28.738 0.020 0.000 0.898 7 Q HN 0.175 nan 8.270 nan 0.000 0.430 8 D N -1.366 119.045 120.400 0.019 0.000 2.517 8 D HA 0.209 4.862 4.640 0.021 0.000 0.263 8 D C -2.240 174.113 176.300 0.087 0.000 1.233 8 D CA -1.735 52.293 54.000 0.046 0.000 0.849 8 D CB 1.275 42.106 40.800 0.052 0.000 1.261 8 D HN -0.023 nan 8.370 nan 0.000 0.516 9 P HA -0.160 nan 4.420 nan 0.000 0.216 9 P C 1.429 178.808 177.300 0.131 0.000 1.150 9 P CA 1.257 64.430 63.100 0.122 0.000 0.843 9 P CB 0.560 32.304 31.700 0.073 0.000 0.787 10 Q N -0.790 119.059 119.800 0.081 0.000 2.020 10 Q HA -0.114 4.238 4.340 0.021 0.000 0.202 10 Q C 2.152 178.188 176.000 0.060 0.000 0.982 10 Q CA 1.451 57.288 55.803 0.056 0.000 0.838 10 Q CB -0.889 27.871 28.738 0.036 0.000 0.899 10 Q HN 0.087 nan 8.270 nan 0.000 0.423 11 V N 0.650 120.609 119.914 0.074 0.000 2.287 11 V HA -0.257 3.876 4.120 0.021 0.000 0.248 11 V C 1.971 178.127 176.094 0.103 0.000 1.053 11 V CA 1.850 64.193 62.300 0.073 0.000 1.027 11 V CB -0.634 31.232 31.823 0.071 0.000 0.646 11 V HN 0.318 nan 8.190 nan 0.000 0.447 12 F N 1.519 121.470 119.950 0.002 0.000 2.126 12 F HA -0.168 4.361 4.527 0.004 0.000 0.299 12 F C 2.287 178.087 175.800 -0.001 0.000 1.096 12 F CA 1.381 59.381 58.000 0.001 0.000 1.255 12 F CB -0.670 38.330 39.000 -0.001 0.000 0.997 12 F HN 0.075 nan 8.300 nan 0.000 0.479 13 A N 0.310 123.090 122.820 -0.067 0.000 1.908 13 A HA -0.087 4.246 4.320 0.021 0.000 0.218 13 A C 2.424 179.907 177.584 -0.169 0.000 1.181 13 A CA 1.966 53.908 52.037 -0.158 0.000 0.627 13 A CB -1.570 17.414 19.000 -0.026 0.000 0.818 13 A HN 0.508 nan 8.150 nan 0.000 0.445 14 A N -0.203 122.559 122.820 -0.096 0.000 1.898 14 A HA -0.027 4.306 4.320 0.021 0.000 0.216 14 A C 2.117 179.642 177.584 -0.099 0.000 1.181 14 A CA 1.395 53.388 52.037 -0.073 0.000 0.620 14 A CB -0.559 18.422 19.000 -0.031 0.000 0.819 14 A HN 0.491 nan 8.150 nan 0.000 0.442 15 I N -0.327 120.169 120.570 -0.123 0.000 2.226 15 I HA -0.224 3.959 4.170 0.021 0.000 0.245 15 I C 2.468 178.470 176.117 -0.192 0.000 1.100 15 I CA 1.256 62.482 61.300 -0.122 0.000 1.374 15 I CB -0.345 37.611 38.000 -0.073 0.000 1.057 15 I HN 0.309 nan 8.210 nan 0.000 0.413 16 E N 0.652 120.634 120.200 -0.364 0.000 2.077 16 E HA -0.250 4.113 4.350 0.021 0.000 0.193 16 E C 2.150 178.639 176.600 -0.185 0.000 0.989 16 E CA 1.243 57.433 56.400 -0.352 0.000 0.800 16 E CB -0.309 29.052 29.700 -0.565 0.000 0.746 16 E HN 0.589 nan 8.360 nan 0.000 0.452 17 Q N 0.323 120.033 119.800 -0.151 0.000 2.061 17 Q HA -0.228 4.125 4.340 0.021 0.000 0.204 17 Q C 2.171 178.141 176.000 -0.051 0.000 0.984 17 Q CA 1.792 57.546 55.803 -0.082 0.000 0.846 17 Q CB -0.135 28.565 28.738 -0.063 0.000 0.902 17 Q HN 0.114 nan 8.270 nan 0.000 0.421 18 E N 0.988 121.158 120.200 -0.051 0.000 2.077 18 E HA -0.198 4.165 4.350 0.021 0.000 0.193 18 E C 1.828 178.426 176.600 -0.002 0.000 0.989 18 E CA 1.337 57.727 56.400 -0.017 0.000 0.800 18 E CB -0.085 29.607 29.700 -0.014 0.000 0.746 18 E HN 0.179 nan 8.360 nan 0.000 0.452 19 R N 0.232 120.715 120.500 -0.028 0.000 2.083 19 R HA -0.154 4.199 4.340 0.021 0.000 0.237 19 R C 2.151 178.447 176.300 -0.007 0.000 1.137 19 R CA 2.022 58.109 56.100 -0.021 0.000 0.951 19 R CB -0.079 30.189 30.300 -0.054 0.000 0.851 19 R HN 0.087 nan 8.270 nan 0.000 0.434 20 K N -0.321 120.068 120.400 -0.018 0.000 2.097 20 K HA -0.127 4.206 4.320 0.021 0.000 0.205 20 K C 2.270 178.905 176.600 0.058 0.000 1.050 20 K CA 1.109 57.403 56.287 0.013 0.000 0.938 20 K CB -0.178 32.313 32.500 -0.015 0.000 0.718 20 K HN 0.133 nan 8.250 nan 0.000 0.442 21 R N 1.567 122.087 120.500 0.034 0.000 2.083 21 R HA -0.186 4.166 4.340 0.021 0.000 0.237 21 R C 2.082 178.418 176.300 0.060 0.000 1.137 21 R CA 1.726 57.851 56.100 0.042 0.000 0.951 21 R CB -0.058 30.260 30.300 0.030 0.000 0.851 21 R HN 0.290 nan 8.270 nan 0.000 0.434 22 Q N -1.341 118.504 119.800 0.075 0.000 2.226 22 Q HA -0.229 4.124 4.340 0.021 0.000 0.204 22 Q C 1.843 177.845 176.000 0.002 0.000 0.975 22 Q CA 1.815 57.685 55.803 0.111 0.000 0.866 22 Q CB -0.133 28.701 28.738 0.160 0.000 0.915 22 Q HN 0.546 nan 8.270 nan 0.000 0.440 23 H N -0.378 118.638 119.070 -0.089 0.000 2.415 23 H HA 0.105 4.674 4.556 0.021 0.000 0.297 23 H C 1.769 177.073 175.328 -0.041 0.000 1.048 23 H CA 1.362 57.344 56.048 -0.111 0.000 1.365 23 H CB 0.112 29.819 29.762 -0.092 0.000 1.421 23 H HN 0.192 nan 8.280 nan 0.000 0.533 24 A N 0.976 123.764 122.820 -0.053 0.000 1.970 24 A HA 0.069 4.401 4.320 0.021 0.000 0.216 24 A C 0.976 178.525 177.584 -0.058 0.000 1.170 24 A CA 0.420 52.418 52.037 -0.064 0.000 0.645 24 A CB 0.027 19.050 19.000 0.039 0.000 0.816 24 A HN 0.162 nan 8.150 nan 0.000 0.447 25 K N -0.126 120.261 120.400 -0.020 0.000 2.098 25 K HA 0.483 4.816 4.320 0.021 0.000 0.257 25 K C -0.694 175.910 176.600 0.007 0.000 0.999 25 K CA -0.367 55.926 56.287 0.009 0.000 0.924 25 K CB 0.985 33.504 32.500 0.031 0.000 1.028 25 K HN 0.243 nan 8.250 nan 0.000 0.466 26 I N 2.157 122.743 120.570 0.027 0.000 2.291 26 I HA 0.013 4.196 4.170 0.021 0.000 0.292 26 I C 0.403 176.530 176.117 0.016 0.000 1.064 26 I CA -0.505 60.810 61.300 0.025 0.000 1.269 26 I CB 0.550 38.601 38.000 0.083 0.000 1.418 26 I HN 0.389 nan 8.210 nan 0.000 0.485 27 E N 7.450 127.657 120.200 0.011 0.000 1.996 27 E HA 0.227 4.589 4.350 0.021 0.000 0.280 27 E C -0.098 176.489 176.600 -0.021 0.000 1.092 27 E CA 0.119 56.528 56.400 0.016 0.000 0.862 27 E CB 0.524 30.262 29.700 0.063 0.000 1.066 27 E HN 0.573 nan 8.360 nan 0.000 0.396 28 L N 4.918 126.134 121.223 -0.013 0.000 2.808 28 L HA 0.357 4.710 4.340 0.021 0.000 0.246 28 L C 0.276 177.142 176.870 -0.007 0.000 1.153 28 L CA -0.403 54.430 54.840 -0.012 0.000 0.956 28 L CB 0.102 42.156 42.059 -0.009 0.000 1.270 28 L HN 0.507 nan 8.230 nan 0.000 0.528 29 I N 1.168 121.732 120.570 -0.009 0.000 2.664 29 I HA -0.101 4.082 4.170 0.021 0.000 0.284 29 I C 1.668 177.806 176.117 0.034 0.000 1.154 29 I CA 0.073 61.379 61.300 0.010 0.000 1.402 29 I CB 1.228 39.230 38.000 0.003 0.000 1.395 29 I HN 0.173 nan 8.210 nan 0.000 0.545 30 A N 4.629 127.501 122.820 0.087 0.000 2.070 30 A HA -0.148 4.185 4.320 0.021 0.000 0.220 30 A C 2.149 179.876 177.584 0.237 0.000 1.159 30 A CA 1.784 53.927 52.037 0.176 0.000 0.656 30 A CB -0.422 18.676 19.000 0.164 0.000 0.800 30 A HN 0.802 nan 8.150 nan 0.000 0.453 31 S N -0.879 114.900 115.700 0.132 0.000 2.575 31 S HA 0.178 4.660 4.470 0.021 0.000 0.215 31 S C 0.385 174.944 174.600 -0.069 0.000 0.966 31 S CA -0.284 57.865 58.200 -0.085 0.000 0.911 31 S CB 0.044 63.208 63.200 -0.061 0.000 0.780 31 S HN 0.618 nan 8.310 nan 0.000 0.514 32 E N 1.072 121.240 120.200 -0.054 0.000 2.232 32 E HA 0.560 4.923 4.350 0.021 0.000 0.265 32 E C -0.592 175.884 176.600 -0.206 0.000 1.001 32 E CA -0.782 55.542 56.400 -0.127 0.000 0.870 32 E CB 0.786 30.386 29.700 -0.167 0.000 1.175 32 E HN 0.156 nan 8.360 nan 0.000 0.407 33 N N -0.027 118.473 118.700 -0.332 0.000 3.179 33 N HA 0.333 5.086 4.740 0.021 0.000 0.250 33 N C -1.971 173.184 175.510 -0.593 0.000 1.507 33 N CA -0.555 52.263 53.050 -0.387 0.000 0.883 33 N CB 0.911 39.347 38.487 -0.086 0.000 1.435 33 N HN 0.220 nan 8.380 nan 0.000 0.532 34 F N 1.096 121.054 119.950 0.013 0.000 2.460 34 F HA 0.370 4.905 4.527 0.014 0.000 0.341 34 F C 0.696 176.490 175.800 -0.011 0.000 1.130 34 F CA -0.875 57.123 58.000 -0.003 0.000 0.962 34 F CB 1.190 40.180 39.000 -0.015 0.000 1.171 34 F HN 0.157 nan 8.300 nan 0.000 0.436 35 V N 0.474 120.479 119.914 0.153 0.000 3.003 35 V HA 0.597 4.730 4.120 0.021 0.000 0.305 35 V C 0.435 176.572 176.094 0.072 0.000 1.078 35 V CA -0.818 61.531 62.300 0.082 0.000 1.083 35 V CB 1.023 32.874 31.823 0.048 0.000 1.039 35 V HN 0.831 nan 8.190 nan 0.000 0.481 36 S N 3.007 118.729 115.700 0.036 0.000 2.600 36 S HA 0.333 4.815 4.470 0.021 0.000 0.265 36 S C 0.922 175.533 174.600 0.017 0.000 1.325 36 S CA -0.187 58.026 58.200 0.022 0.000 1.002 36 S CB 0.712 63.917 63.200 0.009 0.000 0.921 36 S HN 0.765 nan 8.310 nan 0.000 0.554 37 R N 0.862 121.369 120.500 0.012 0.000 2.096 37 R HA -0.089 4.264 4.340 0.021 0.000 0.235 37 R C 2.585 178.888 176.300 0.005 0.000 1.127 37 R CA 1.355 57.461 56.100 0.010 0.000 0.968 37 R CB -1.014 29.290 30.300 0.007 0.000 0.861 37 R HN 0.831 nan 8.270 nan 0.000 0.440 38 A N 0.720 123.540 122.820 -0.000 0.000 1.883 38 A HA -0.137 4.195 4.320 0.021 0.000 0.217 38 A C 2.356 179.931 177.584 -0.015 0.000 1.186 38 A CA 1.491 53.523 52.037 -0.008 0.000 0.624 38 A CB -0.625 18.369 19.000 -0.011 0.000 0.822 38 A HN 0.120 nan 8.150 nan 0.000 0.444 39 V N -0.088 119.816 119.914 -0.018 0.000 2.287 39 V HA -0.353 3.780 4.120 0.021 0.000 0.248 39 V C 2.673 178.757 176.094 -0.017 0.000 1.053 39 V CA 2.411 64.693 62.300 -0.030 0.000 1.027 39 V CB -0.678 31.127 31.823 -0.030 0.000 0.646 39 V HN 0.590 nan 8.190 nan 0.000 0.447 40 M N -0.846 118.753 119.600 -0.001 0.000 2.117 40 M HA -0.212 4.281 4.480 0.021 0.000 0.262 40 M C 2.221 178.528 176.300 0.011 0.000 1.065 40 M CA 1.875 57.181 55.300 0.010 0.000 1.114 40 M CB -0.532 32.080 32.600 0.020 0.000 1.361 40 M HN 0.381 nan 8.290 nan 0.000 0.408 41 E N 0.341 120.544 120.200 0.006 0.000 2.118 41 E HA -0.187 4.176 4.350 0.021 0.000 0.195 41 E C 2.073 178.674 176.600 0.003 0.000 0.992 41 E CA 1.287 57.690 56.400 0.005 0.000 0.804 41 E CB -0.171 29.530 29.700 0.002 0.000 0.741 41 E HN 0.518 nan 8.360 nan 0.000 0.458 42 A N 1.366 124.183 122.820 -0.004 0.000 1.902 42 A HA -0.245 4.087 4.320 0.021 0.000 0.217 42 A C 2.062 179.661 177.584 0.025 0.000 1.181 42 A CA 1.325 53.360 52.037 -0.004 0.000 0.623 42 A CB -0.404 18.578 19.000 -0.029 0.000 0.818 42 A HN 0.187 nan 8.150 nan 0.000 0.443 43 Q N -0.964 118.852 119.800 0.028 0.000 2.167 43 Q HA -0.099 4.254 4.340 0.021 0.000 0.202 43 Q C 1.716 177.782 176.000 0.110 0.000 0.970 43 Q CA 1.131 56.986 55.803 0.085 0.000 0.855 43 Q CB -0.312 28.453 28.738 0.045 0.000 0.911 43 Q HN 0.654 nan 8.270 nan 0.000 0.438 44 G N 1.224 110.048 108.800 0.040 0.000 3.383 44 G HA2 0.053 4.026 3.960 0.021 0.000 0.251 44 G HA3 0.053 4.026 3.960 0.021 0.000 0.251 44 G C 0.319 175.203 174.900 -0.027 0.000 1.203 44 G CA 0.020 45.123 45.100 0.004 0.000 0.852 44 G HN 0.259 nan 8.290 nan 0.000 0.531 45 S N -0.810 114.877 115.700 -0.021 0.000 2.681 45 S HA 0.284 4.767 4.470 0.021 0.000 0.270 45 S C 1.550 176.096 174.600 -0.090 0.000 1.209 45 S CA 0.043 58.219 58.200 -0.040 0.000 0.988 45 S CB 1.514 64.707 63.200 -0.013 0.000 1.006 45 S HN 0.550 nan 8.310 nan 0.000 0.558 46 V N -0.738 119.127 119.914 -0.081 0.000 3.383 46 V HA 0.046 4.179 4.120 0.021 0.000 0.272 46 V C 1.615 177.649 176.094 -0.100 0.000 1.181 46 V CA 0.842 63.082 62.300 -0.100 0.000 1.171 46 V CB -1.420 30.356 31.823 -0.077 0.000 0.800 46 V HN 0.686 nan 8.190 nan 0.000 0.515 47 L N 0.934 122.116 121.223 -0.068 0.000 2.353 47 L HA -0.078 4.274 4.340 0.021 0.000 0.220 47 L C 2.752 179.580 176.870 -0.070 0.000 1.133 47 L CA 2.262 57.084 54.840 -0.029 0.000 0.798 47 L CB -1.305 40.778 42.059 0.040 0.000 0.922 47 L HN 0.527 nan 8.230 nan 0.000 0.445 48 T N -0.916 113.464 114.554 -0.289 0.000 2.849 48 T HA -0.199 4.164 4.350 0.021 0.000 0.270 48 T C 1.601 176.149 174.700 -0.254 0.000 1.066 48 T CA 1.858 63.660 62.100 -0.497 0.000 1.130 48 T CB -0.377 67.963 68.868 -0.879 0.000 0.864 48 T HN 0.535 nan 8.240 nan 0.000 0.481 49 N N -0.072 118.516 118.700 -0.186 0.000 2.512 49 N HA 0.011 4.764 4.740 0.021 0.000 0.183 49 N C 0.392 175.827 175.510 -0.125 0.000 1.073 49 N CA 0.242 53.210 53.050 -0.137 0.000 0.911 49 N CB 0.119 38.547 38.487 -0.098 0.000 0.964 49 N HN 0.132 nan 8.380 nan 0.000 0.447 50 K N 0.833 121.152 120.400 -0.135 0.000 2.253 50 K HA 0.147 4.480 4.320 0.021 0.000 0.277 50 K C -1.432 175.021 176.600 -0.244 0.000 1.053 50 K CA -0.468 55.740 56.287 -0.133 0.000 0.892 50 K CB 0.147 32.600 32.500 -0.078 0.000 1.102 50 K HN -0.063 nan 8.250 nan 0.000 0.469 51 Y N 2.393 122.487 120.300 -0.342 0.000 2.402 51 Y HA 0.320 4.887 4.550 0.028 0.000 0.333 51 Y C 0.528 176.035 175.900 -0.656 0.000 1.076 51 Y CA 0.413 58.141 58.100 -0.620 0.000 1.299 51 Y CB 1.291 39.098 38.460 -1.089 0.000 1.197 51 Y HN 0.709 nan 8.280 nan 0.000 0.517 52 A N 4.188 126.872 122.820 -0.227 0.000 3.045 52 A HA 0.249 4.581 4.320 0.021 0.000 0.244 52 A C -0.223 177.317 177.584 -0.074 0.000 0.917 52 A CA -0.607 51.377 52.037 -0.089 0.000 1.075 52 A CB -0.310 18.631 19.000 -0.100 0.000 1.202 52 A HN 0.766 nan 8.150 nan 0.000 0.486 53 E N 0.340 120.568 120.200 0.046 0.000 2.481 53 E HA 0.362 4.725 4.350 0.021 0.000 0.263 53 E C 0.995 177.460 176.600 -0.226 0.000 0.992 53 E CA 1.371 57.561 56.400 -0.350 0.000 0.938 53 E CB 0.552 30.063 29.700 -0.316 0.000 0.933 53 E HN 1.118 nan 8.360 nan 0.000 0.453 54 G N 1.557 110.047 108.800 -0.518 0.000 2.472 54 G HA2 -0.213 3.759 3.960 0.021 0.000 0.205 54 G HA3 -0.213 3.759 3.960 0.021 0.000 0.205 54 G C -1.451 173.124 174.900 -0.542 0.000 1.270 54 G CA -0.698 44.319 45.100 -0.138 0.000 0.974 54 G HN 0.441 nan 8.290 nan 0.000 0.542 55 Y N -0.190 120.124 120.300 0.024 0.000 2.634 55 Y HA 0.609 5.172 4.550 0.022 0.000 0.340 55 Y C -2.051 173.847 175.900 -0.003 0.000 1.058 55 Y CA -1.872 56.248 58.100 0.033 0.000 1.081 55 Y CB 1.921 40.432 38.460 0.084 0.000 1.295 55 Y HN 0.429 nan 8.280 nan 0.000 0.487 56 P HA 0.041 nan 4.420 nan 0.000 0.260 56 P C 0.591 177.926 177.300 0.059 0.000 1.172 56 P CA 2.116 65.265 63.100 0.081 0.000 0.760 56 P CB 0.211 31.964 31.700 0.089 0.000 0.773 57 G N 3.152 111.959 108.800 0.011 0.000 2.189 57 G HA2 -0.274 3.698 3.960 0.021 0.000 0.267 57 G HA3 -0.274 3.698 3.960 0.021 0.000 0.267 57 G C 0.504 175.391 174.900 -0.023 0.000 0.975 57 G CA -0.182 44.914 45.100 -0.007 0.000 0.644 57 G HN 0.558 nan 8.290 nan 0.000 0.537 58 R N -0.070 120.414 120.500 -0.028 0.000 2.647 58 R HA 0.245 4.598 4.340 0.021 0.000 0.295 58 R C 0.347 176.507 176.300 -0.234 0.000 1.267 58 R CA -0.434 55.612 56.100 -0.090 0.000 1.386 58 R CB 0.349 30.655 30.300 0.010 0.000 1.309 58 R HN 0.277 nan 8.270 nan 0.000 0.692 59 R N -0.020 120.338 120.500 -0.237 0.000 2.596 59 R HA 0.302 4.655 4.340 0.021 0.000 0.267 59 R C 0.356 176.406 176.300 -0.416 0.000 1.026 59 R CA -0.449 55.498 56.100 -0.254 0.000 1.087 59 R CB 0.590 30.859 30.300 -0.052 0.000 1.132 59 R HN 0.135 nan 8.270 nan 0.000 0.531 60 Y N -0.377 119.941 120.300 0.030 0.000 2.524 60 Y HA 0.250 4.812 4.550 0.020 0.000 0.266 60 Y C -0.368 175.322 175.900 -0.349 0.000 1.180 60 Y CA -0.095 57.931 58.100 -0.124 0.000 1.244 60 Y CB 0.201 38.579 38.460 -0.137 0.000 1.125 60 Y HN 0.388 nan 8.280 nan 0.000 0.524 61 Y N -0.874 119.453 120.300 0.045 0.000 2.492 61 Y HA 0.599 5.165 4.550 0.026 0.000 0.346 61 Y C 0.793 176.688 175.900 -0.008 0.000 0.997 61 Y CA -1.857 56.258 58.100 0.027 0.000 1.025 61 Y CB 1.318 39.802 38.460 0.040 0.000 1.263 61 Y HN -0.020 nan 8.280 nan 0.000 0.454 62 G N 0.102 108.986 108.800 0.140 0.000 2.684 62 G HA2 0.386 4.359 3.960 0.021 0.000 0.255 62 G HA3 0.386 4.359 3.960 0.021 0.000 0.255 62 G C 0.850 175.785 174.900 0.057 0.000 1.219 62 G CA 0.002 45.141 45.100 0.064 0.000 0.901 62 G HN 1.460 nan 8.290 nan 0.000 0.548 63 G N -2.167 106.632 108.800 -0.002 0.000 2.153 63 G HA2 -0.289 3.683 3.960 0.021 0.000 0.252 63 G HA3 -0.289 3.683 3.960 0.021 0.000 0.252 63 G C 0.874 175.737 174.900 -0.060 0.000 0.994 63 G CA 0.566 45.649 45.100 -0.028 0.000 0.698 63 G HN 0.946 nan 8.290 nan 0.000 0.521 64 C N 0.242 119.500 119.300 -0.070 0.000 2.625 64 C HA 0.337 4.810 4.460 0.021 0.000 0.285 64 C C 2.254 177.154 174.990 -0.150 0.000 1.279 64 C CA 0.402 59.375 59.018 -0.074 0.000 1.698 64 C CB -0.581 27.141 27.740 -0.030 0.000 1.821 64 C HN 0.646 nan 8.230 nan 0.000 0.600 65 E N 0.747 120.757 120.200 -0.316 0.000 2.130 65 E HA -0.205 4.158 4.350 0.021 0.000 0.196 65 E C 1.203 177.583 176.600 -0.366 0.000 0.998 65 E CA 1.819 57.956 56.400 -0.438 0.000 0.806 65 E CB -0.228 29.034 29.700 -0.729 0.000 0.738 65 E HN 0.805 nan 8.360 nan 0.000 0.459 66 Y N -0.782 119.518 120.300 0.000 0.000 2.347 66 Y HA -0.046 4.516 4.550 0.021 0.000 0.294 66 Y C 2.323 178.220 175.900 -0.006 0.000 1.117 66 Y CA 0.384 58.482 58.100 -0.003 0.000 1.184 66 Y CB -0.242 38.214 38.460 -0.006 0.000 1.047 66 Y HN 0.003 nan 8.280 nan 0.000 0.546 67 V N -1.852 118.122 119.914 0.100 0.000 2.626 67 V HA -0.200 3.933 4.120 0.021 0.000 0.252 67 V C 1.352 177.461 176.094 0.025 0.000 1.067 67 V CA 1.984 64.311 62.300 0.046 0.000 1.081 67 V CB -0.481 31.349 31.823 0.011 0.000 0.686 67 V HN 0.192 nan 8.190 nan 0.000 0.468 68 D N 1.003 121.408 120.400 0.009 0.000 2.117 68 D HA -0.081 4.572 4.640 0.021 0.000 0.197 68 D C 2.069 178.389 176.300 0.034 0.000 0.987 68 D CA 1.931 55.937 54.000 0.011 0.000 0.829 68 D CB -0.293 40.499 40.800 -0.014 0.000 0.961 68 D HN 0.528 nan 8.370 nan 0.000 0.460 69 I N 0.256 120.855 120.570 0.049 0.000 2.163 69 I HA -0.256 3.927 4.170 0.021 0.000 0.243 69 I C 2.404 178.553 176.117 0.052 0.000 1.085 69 I CA 0.680 62.017 61.300 0.062 0.000 1.347 69 I CB -0.227 37.832 38.000 0.098 0.000 1.044 69 I HN -0.092 nan 8.210 nan 0.000 0.408 70 V N 0.620 120.565 119.914 0.050 0.000 2.287 70 V HA -0.329 3.804 4.120 0.021 0.000 0.248 70 V C 2.496 178.606 176.094 0.026 0.000 1.053 70 V CA 2.322 64.640 62.300 0.030 0.000 1.027 70 V CB -0.644 31.192 31.823 0.022 0.000 0.646 70 V HN 0.492 nan 8.190 nan 0.000 0.447 71 E N -0.210 120.009 120.200 0.031 0.000 2.110 71 E HA -0.283 4.079 4.350 0.021 0.000 0.193 71 E C 2.162 178.801 176.600 0.064 0.000 0.988 71 E CA 1.437 57.863 56.400 0.043 0.000 0.804 71 E CB -0.026 29.702 29.700 0.046 0.000 0.745 71 E HN 0.588 nan 8.360 nan 0.000 0.458 72 E N 0.399 120.635 120.200 0.060 0.000 2.106 72 E HA -0.122 4.241 4.350 0.021 0.000 0.192 72 E C 2.011 178.647 176.600 0.061 0.000 0.984 72 E CA 0.786 57.222 56.400 0.061 0.000 0.806 72 E CB -0.150 29.582 29.700 0.053 0.000 0.750 72 E HN 0.302 nan 8.360 nan 0.000 0.458 73 L N -0.232 121.025 121.223 0.056 0.000 2.012 73 L HA -0.234 4.119 4.340 0.021 0.000 0.210 73 L C 2.461 179.391 176.870 0.099 0.000 1.073 73 L CA 1.338 56.213 54.840 0.059 0.000 0.748 73 L CB -0.634 41.449 42.059 0.040 0.000 0.891 73 L HN 0.209 nan 8.230 nan 0.000 0.431 74 A N 0.053 122.936 122.820 0.105 0.000 1.883 74 A HA -0.229 4.104 4.320 0.021 0.000 0.217 74 A C 2.382 180.133 177.584 0.278 0.000 1.186 74 A CA 1.733 53.897 52.037 0.212 0.000 0.624 74 A CB -0.532 18.534 19.000 0.109 0.000 0.822 74 A HN 0.335 nan 8.150 nan 0.000 0.444 75 R N -0.736 119.851 120.500 0.145 0.000 2.073 75 R HA -0.102 4.251 4.340 0.021 0.000 0.234 75 R C 2.109 178.434 176.300 0.042 0.000 1.134 75 R CA 1.347 57.490 56.100 0.072 0.000 0.952 75 R CB -0.355 29.961 30.300 0.025 0.000 0.850 75 R HN 0.492 nan 8.270 nan 0.000 0.433 76 E N 0.711 120.942 120.200 0.051 0.000 2.072 76 E HA -0.148 4.215 4.350 0.021 0.000 0.191 76 E C 2.049 178.661 176.600 0.020 0.000 0.985 76 E CA 1.145 57.563 56.400 0.030 0.000 0.801 76 E CB -0.106 29.614 29.700 0.033 0.000 0.750 76 E HN 0.300 nan 8.360 nan 0.000 0.452 77 R N 0.497 121.031 120.500 0.057 0.000 2.092 77 R HA -0.015 4.338 4.340 0.021 0.000 0.231 77 R C 2.329 178.579 176.300 -0.084 0.000 1.119 77 R CA 1.121 57.243 56.100 0.036 0.000 0.970 77 R CB -0.275 30.111 30.300 0.145 0.000 0.864 77 R HN 0.100 nan 8.270 nan 0.000 0.440 78 A N 1.478 124.224 122.820 -0.122 0.000 1.902 78 A HA -0.190 4.143 4.320 0.021 0.000 0.217 78 A C 1.863 179.388 177.584 -0.099 0.000 1.181 78 A CA 1.397 53.242 52.037 -0.320 0.000 0.623 78 A CB -0.219 18.585 19.000 -0.327 0.000 0.818 78 A HN 0.185 nan 8.150 nan 0.000 0.443 79 K N -0.724 119.646 120.400 -0.051 0.000 2.097 79 K HA -0.175 4.158 4.320 0.021 0.000 0.206 79 K C 2.367 178.944 176.600 -0.038 0.000 1.049 79 K CA 1.517 57.794 56.287 -0.016 0.000 0.933 79 K CB -0.153 32.342 32.500 -0.008 0.000 0.717 79 K HN 0.657 nan 8.250 nan 0.000 0.442 80 Q N 0.913 120.672 119.800 -0.068 0.000 2.084 80 Q HA -0.133 4.220 4.340 0.021 0.000 0.202 80 Q C 2.058 177.960 176.000 -0.164 0.000 0.978 80 Q CA 1.182 56.934 55.803 -0.086 0.000 0.844 80 Q CB 0.029 28.725 28.738 -0.070 0.000 0.898 80 Q HN 0.295 nan 8.270 nan 0.000 0.426 81 L N -0.872 120.173 121.223 -0.296 0.000 2.046 81 L HA -0.146 4.207 4.340 0.021 0.000 0.208 81 L C 1.344 177.808 176.870 -0.676 0.000 1.077 81 L CA 1.095 55.579 54.840 -0.594 0.000 0.747 81 L CB -0.029 41.438 42.059 -0.987 0.000 0.896 81 L HN 0.263 nan 8.230 nan 0.000 0.432 82 F N -1.370 118.512 119.950 -0.113 0.000 2.682 82 F HA 0.333 4.871 4.527 0.019 0.000 0.308 82 F C 1.589 177.352 175.800 -0.061 0.000 1.093 82 F CA 0.249 58.197 58.000 -0.085 0.000 1.244 82 F CB 0.082 39.010 39.000 -0.119 0.000 1.052 82 F HN 0.038 nan 8.300 nan 0.000 0.573 83 G N 1.330 110.167 108.800 0.060 0.000 2.198 83 G HA2 -0.122 3.851 3.960 0.021 0.000 0.260 83 G HA3 -0.122 3.851 3.960 0.021 0.000 0.260 83 G C 0.311 175.232 174.900 0.035 0.000 1.025 83 G CA 0.099 45.217 45.100 0.030 0.000 0.769 83 G HN 0.657 nan 8.290 nan 0.000 0.507 84 A N -0.801 122.051 122.820 0.053 0.000 2.302 84 A HA 0.748 5.081 4.320 0.021 0.000 0.285 84 A C 1.076 178.681 177.584 0.035 0.000 1.105 84 A CA 0.528 52.587 52.037 0.036 0.000 0.816 84 A CB 0.556 19.576 19.000 0.032 0.000 1.067 84 A HN 0.410 nan 8.150 nan 0.000 0.489 85 E N -0.647 119.581 120.200 0.047 0.000 2.158 85 E HA -0.040 4.323 4.350 0.021 0.000 0.191 85 E C -0.150 176.526 176.600 0.126 0.000 0.982 85 E CA 0.975 57.413 56.400 0.063 0.000 0.823 85 E CB 0.074 29.803 29.700 0.049 0.000 0.766 85 E HN 0.748 nan 8.360 nan 0.000 0.468 86 H N -1.009 118.072 119.070 0.019 0.000 2.894 86 H HA 0.566 5.136 4.556 0.023 0.000 0.367 86 H C -1.723 173.624 175.328 0.032 0.000 1.144 86 H CA -0.623 55.440 56.048 0.025 0.000 1.180 86 H CB 1.681 31.462 29.762 0.032 0.000 1.758 86 H HN -0.008 nan 8.280 nan 0.000 0.541 87 A N 4.033 126.493 122.820 -0.600 0.000 2.386 87 A HA 0.438 4.771 4.320 0.021 0.000 0.311 87 A C -1.100 176.179 177.584 -0.508 0.000 1.068 87 A CA -0.870 50.937 52.037 -0.385 0.000 0.743 87 A CB 1.186 20.087 19.000 -0.164 0.000 1.258 87 A HN 0.726 nan 8.150 nan 0.000 0.429 88 N N 2.067 120.664 118.700 -0.172 0.000 2.479 88 N HA 0.306 5.059 4.740 0.021 0.000 0.261 88 N C 0.127 175.677 175.510 0.066 0.000 0.979 88 N CA -0.176 52.879 53.050 0.008 0.000 0.930 88 N CB 1.880 40.443 38.487 0.127 0.000 1.172 88 N HN 0.689 nan 8.380 nan 0.000 0.499 89 V N 1.318 121.293 119.914 0.102 0.000 3.542 89 V HA 0.203 4.336 4.120 0.021 0.000 0.296 89 V C 1.338 177.474 176.094 0.071 0.000 1.364 89 V CA 0.336 62.706 62.300 0.116 0.000 1.118 89 V CB -0.094 31.824 31.823 0.158 0.000 0.972 89 V HN 0.536 nan 8.190 nan 0.000 0.430 90 Q N 0.683 120.524 119.800 0.068 0.000 2.331 90 Q HA 0.156 4.509 4.340 0.021 0.000 0.203 90 Q C -1.538 174.404 176.000 -0.096 0.000 0.944 90 Q CA -0.293 55.504 55.803 -0.011 0.000 0.892 90 Q CB -0.851 27.880 28.738 -0.011 0.000 0.983 90 Q HN 0.561 nan 8.270 nan 0.000 0.482 91 P HA -0.096 nan 4.420 nan 0.000 0.264 91 P C -0.098 177.166 177.300 -0.061 0.000 1.193 91 P CA 0.537 63.574 63.100 -0.106 0.000 0.763 91 P CB 0.424 32.106 31.700 -0.029 0.000 0.810 92 H N 0.498 119.561 119.070 -0.012 0.000 2.521 92 H HA 0.018 4.587 4.556 0.021 0.000 0.286 92 H C 0.964 176.284 175.328 -0.014 0.000 1.034 92 H CA 1.115 57.145 56.048 -0.030 0.000 1.278 92 H CB 0.066 29.805 29.762 -0.038 0.000 1.386 92 H HN 0.510 nan 8.280 nan 0.000 0.567 93 S N -2.966 112.804 115.700 0.117 0.000 2.636 93 S HA 0.366 4.849 4.470 0.021 0.000 0.266 93 S C 1.272 175.926 174.600 0.091 0.000 1.147 93 S CA -0.378 57.889 58.200 0.113 0.000 0.815 93 S CB 0.970 64.230 63.200 0.099 0.000 1.119 93 S HN 0.095 nan 8.310 nan 0.000 0.470 94 G N 0.839 109.701 108.800 0.104 0.000 2.440 94 G HA2 0.085 4.057 3.960 0.021 0.000 0.218 94 G HA3 0.085 4.057 3.960 0.021 0.000 0.218 94 G C 1.555 176.496 174.900 0.067 0.000 1.154 94 G CA 1.287 46.411 45.100 0.039 0.000 0.767 94 G HN 1.414 nan 8.290 nan 0.000 0.552 95 A N 0.305 123.198 122.820 0.121 0.000 1.873 95 A HA -0.176 4.157 4.320 0.021 0.000 0.218 95 A C 2.383 180.026 177.584 0.099 0.000 1.193 95 A CA 2.345 54.495 52.037 0.189 0.000 0.629 95 A CB -0.491 18.620 19.000 0.184 0.000 0.826 95 A HN 0.357 nan 8.150 nan 0.000 0.447 96 Q N -0.692 119.123 119.800 0.024 0.000 2.172 96 Q HA 0.140 4.493 4.340 0.021 0.000 0.200 96 Q C 2.288 178.258 176.000 -0.051 0.000 0.964 96 Q CA 1.513 57.287 55.803 -0.048 0.000 0.855 96 Q CB -0.633 28.079 28.738 -0.042 0.000 0.918 96 Q HN 0.656 nan 8.270 nan 0.000 0.444 97 A N 0.869 123.674 122.820 -0.026 0.000 1.877 97 A HA -0.238 4.095 4.320 0.021 0.000 0.216 97 A C 1.793 179.318 177.584 -0.099 0.000 1.186 97 A CA 1.819 53.829 52.037 -0.046 0.000 0.620 97 A CB -0.614 18.367 19.000 -0.031 0.000 0.822 97 A HN 0.341 nan 8.150 nan 0.000 0.443 98 N N -0.635 118.008 118.700 -0.095 0.000 2.142 98 N HA -0.142 4.610 4.740 0.021 0.000 0.186 98 N C 1.729 177.005 175.510 -0.390 0.000 1.023 98 N CA 1.633 54.513 53.050 -0.284 0.000 0.852 98 N CB -0.544 37.870 38.487 -0.123 0.000 0.998 98 N HN 0.621 nan 8.380 nan 0.000 0.424 99 M N 0.652 120.256 119.600 0.007 0.000 2.106 99 M HA -0.196 4.297 4.480 0.021 0.000 0.259 99 M C 1.826 178.167 176.300 0.068 0.000 1.068 99 M CA 1.824 57.190 55.300 0.109 0.000 1.100 99 M CB -0.037 32.401 32.600 -0.270 0.000 1.351 99 M HN 0.203 nan 8.290 nan 0.000 0.404 100 A N -0.707 122.089 122.820 -0.040 0.000 1.898 100 A HA -0.098 4.235 4.320 0.021 0.000 0.216 100 A C 2.011 179.579 177.584 -0.027 0.000 1.181 100 A CA 1.734 53.774 52.037 0.004 0.000 0.620 100 A CB -1.008 17.980 19.000 -0.019 0.000 0.819 100 A HN 0.426 nan 8.150 nan 0.000 0.442 101 V N -0.957 118.835 119.914 -0.203 0.000 2.295 101 V HA -0.265 3.868 4.120 0.021 0.000 0.246 101 V C 2.437 178.358 176.094 -0.288 0.000 1.049 101 V CA 1.869 63.917 62.300 -0.419 0.000 1.024 101 V CB -1.128 30.383 31.823 -0.520 0.000 0.648 101 V HN 0.631 nan 8.190 nan 0.000 0.447 102 Y N -0.828 119.404 120.300 -0.113 0.000 2.165 102 Y HA -0.222 4.342 4.550 0.023 0.000 0.286 102 Y C 2.293 178.184 175.900 -0.015 0.000 1.155 102 Y CA 1.046 59.059 58.100 -0.146 0.000 1.164 102 Y CB -1.241 37.238 38.460 0.032 0.000 0.978 102 Y HN 0.284 nan 8.280 nan 0.000 0.513 103 F N 0.629 120.672 119.950 0.156 0.000 2.216 103 F HA -0.185 4.356 4.527 0.023 0.000 0.300 103 F C 2.175 177.980 175.800 0.009 0.000 1.085 103 F CA 1.761 59.838 58.000 0.128 0.000 1.326 103 F CB -0.447 38.609 39.000 0.093 0.000 1.027 103 F HN -0.049 nan 8.300 nan 0.000 0.497 104 T N -0.556 113.977 114.554 -0.034 0.000 2.770 104 T HA -0.109 4.254 4.350 0.021 0.000 0.263 104 T C 1.922 176.478 174.700 -0.240 0.000 1.039 104 T CA 1.981 63.983 62.100 -0.163 0.000 1.142 104 T CB -0.445 68.270 68.868 -0.255 0.000 0.868 104 T HN 0.243 nan 8.240 nan 0.000 0.435 105 V N -1.875 117.845 119.914 -0.324 0.000 3.645 105 V HA 0.485 4.618 4.120 0.021 0.000 0.275 105 V C 0.387 176.367 176.094 -0.191 0.000 1.356 105 V CA -0.186 61.907 62.300 -0.346 0.000 1.051 105 V CB -0.457 30.935 31.823 -0.718 0.000 0.828 105 V HN 0.224 nan 8.190 nan 0.000 0.441 106 L N 1.916 123.036 121.223 -0.171 0.000 2.330 106 L HA 0.705 5.058 4.340 0.021 0.000 0.271 106 L C -0.089 176.807 176.870 0.043 0.000 1.013 106 L CA -0.690 54.086 54.840 -0.107 0.000 0.816 106 L CB 1.861 43.704 42.059 -0.361 0.000 1.287 106 L HN 0.381 nan 8.230 nan 0.000 0.435 107 E N 0.239 120.499 120.200 0.100 0.000 2.222 107 E HA 0.238 4.601 4.350 0.021 0.000 0.267 107 E C -0.400 176.365 176.600 0.274 0.000 0.963 107 E CA -0.840 55.653 56.400 0.155 0.000 0.837 107 E CB 1.180 30.930 29.700 0.082 0.000 1.183 107 E HN 0.532 nan 8.360 nan 0.000 0.403 108 H N 0.855 120.001 119.070 0.127 0.000 3.167 108 H HA -0.036 4.532 4.556 0.021 0.000 0.306 108 H C 0.931 176.292 175.328 0.055 0.000 0.965 108 H CA 2.202 58.268 56.048 0.031 0.000 1.408 108 H CB 0.133 29.887 29.762 -0.012 0.000 1.406 108 H HN 0.956 nan 8.280 nan 0.000 0.576 109 G N 4.453 112.995 108.800 -0.430 0.000 2.195 109 G HA2 -0.256 3.717 3.960 0.021 0.000 0.246 109 G HA3 -0.256 3.717 3.960 0.021 0.000 0.246 109 G C 0.072 174.923 174.900 -0.082 0.000 0.984 109 G CA 0.221 45.130 45.100 -0.319 0.000 0.633 109 G HN 0.691 nan 8.290 nan 0.000 0.525 110 D N 1.446 121.861 120.400 0.026 0.000 2.449 110 D HA 0.399 5.052 4.640 0.021 0.000 0.236 110 D C 0.879 177.131 176.300 -0.081 0.000 1.149 110 D CA 0.862 54.857 54.000 -0.009 0.000 0.878 110 D CB 0.648 41.441 40.800 -0.011 0.000 1.198 110 D HN 0.133 nan 8.370 nan 0.000 0.446 111 T N 1.361 115.847 114.554 -0.115 0.000 2.832 111 T HA 0.399 4.762 4.350 0.021 0.000 0.296 111 T C 0.041 174.557 174.700 -0.308 0.000 0.968 111 T CA -0.512 61.478 62.100 -0.182 0.000 1.107 111 T CB 0.744 69.555 68.868 -0.096 0.000 0.916 111 T HN -0.005 nan 8.240 nan 0.000 0.517 112 V N 4.102 123.684 119.914 -0.554 0.000 2.735 112 V HA 0.552 4.685 4.120 0.021 0.000 0.310 112 V C -0.709 175.042 176.094 -0.572 0.000 1.061 112 V CA -1.049 60.805 62.300 -0.744 0.000 0.913 112 V CB 2.006 32.916 31.823 -1.521 0.000 1.005 112 V HN 0.662 nan 8.190 nan 0.000 0.428 113 L N 3.611 124.688 121.223 -0.242 0.000 2.298 113 L HA 0.948 5.301 4.340 0.021 0.000 0.284 113 L C 0.205 177.168 176.870 0.156 0.000 1.013 113 L CA 0.469 55.312 54.840 0.005 0.000 0.824 113 L CB 0.917 43.058 42.059 0.136 0.000 1.221 113 L HN 0.806 nan 8.230 nan 0.000 0.418 114 G N 3.937 112.823 108.800 0.143 0.000 2.730 114 G HA2 0.445 4.418 3.960 0.021 0.000 0.289 114 G HA3 0.445 4.418 3.960 0.021 0.000 0.289 114 G C -1.154 173.401 174.900 -0.576 0.000 1.341 114 G CA -0.979 44.154 45.100 0.056 0.000 0.932 114 G HN 0.649 nan 8.290 nan 0.000 0.481 115 M N 1.701 120.897 119.600 -0.672 0.000 2.219 115 M HA 0.143 4.636 4.480 0.021 0.000 0.353 115 M C 0.607 176.622 176.300 -0.474 0.000 1.304 115 M CA -0.625 54.110 55.300 -0.941 0.000 1.115 115 M CB 0.378 32.761 32.600 -0.362 0.000 1.664 115 M HN 0.593 nan 8.290 nan 0.000 0.459 116 N N 4.600 122.995 118.700 -0.509 0.000 2.223 116 N HA -0.097 4.656 4.740 0.021 0.000 0.271 116 N C 0.693 176.056 175.510 -0.245 0.000 1.315 116 N CA 0.375 53.183 53.050 -0.404 0.000 0.835 116 N CB 0.457 38.514 38.487 -0.716 0.000 1.066 116 N HN 0.799 nan 8.380 nan 0.000 0.486 117 L N 2.543 123.649 121.223 -0.195 0.000 2.131 117 L HA -0.184 4.169 4.340 0.021 0.000 0.210 117 L C 2.067 178.886 176.870 -0.086 0.000 1.092 117 L CA 1.430 56.189 54.840 -0.135 0.000 0.759 117 L CB -0.745 41.219 42.059 -0.158 0.000 0.903 117 L HN 0.626 nan 8.230 nan 0.000 0.435 118 S N -2.730 112.922 115.700 -0.080 0.000 2.603 118 S HA -0.055 4.428 4.470 0.021 0.000 0.220 118 S C 1.346 176.013 174.600 0.112 0.000 0.967 118 S CA 0.019 58.217 58.200 -0.004 0.000 0.920 118 S CB -0.460 62.733 63.200 -0.012 0.000 0.773 118 S HN 0.536 nan 8.310 nan 0.000 0.529 119 H N -0.106 118.878 119.070 -0.144 0.000 2.652 119 H HA 0.351 4.920 4.556 0.021 0.000 0.274 119 H C 1.536 176.841 175.328 -0.040 0.000 1.021 119 H CA 0.095 56.075 56.048 -0.114 0.000 1.187 119 H CB 0.749 30.423 29.762 -0.147 0.000 1.505 119 H HN 0.616 nan 8.280 nan 0.000 0.530 120 G N 0.513 109.355 108.800 0.070 0.000 2.672 120 G HA2 -0.182 3.790 3.960 0.021 0.000 0.197 120 G HA3 -0.182 3.790 3.960 0.021 0.000 0.197 120 G C 0.709 175.638 174.900 0.048 0.000 0.995 120 G CA -0.327 44.811 45.100 0.064 0.000 0.754 120 G HN 0.508 nan 8.290 nan 0.000 0.505 121 G N -0.109 108.701 108.800 0.017 0.000 2.594 121 G HA2 0.444 4.417 3.960 0.021 0.000 0.243 121 G HA3 0.444 4.417 3.960 0.021 0.000 0.243 121 G C -0.137 174.759 174.900 -0.006 0.000 1.229 121 G CA 0.182 45.328 45.100 0.077 0.000 0.843 121 G HN 0.462 nan 8.290 nan 0.000 0.578 122 H N 1.191 120.088 119.070 -0.289 0.000 2.505 122 H HA 0.122 4.691 4.556 0.021 0.000 0.355 122 H C 1.480 176.565 175.328 -0.405 0.000 1.179 122 H CA -0.871 54.888 56.048 -0.482 0.000 1.343 122 H CB 1.596 30.886 29.762 -0.786 0.000 1.501 122 H HN 0.317 nan 8.280 nan 0.000 0.569 123 L N 2.925 123.480 121.223 -1.114 0.000 2.034 123 L HA -0.254 4.099 4.340 0.021 0.000 0.217 123 L C 2.381 178.939 176.870 -0.521 0.000 1.077 123 L CA 2.729 57.117 54.840 -0.753 0.000 0.769 123 L CB -0.822 40.788 42.059 -0.750 0.000 0.890 123 L HN 0.864 nan 8.230 nan 0.000 0.435 124 T N -4.817 109.509 114.554 -0.381 0.000 3.194 124 T HA -0.041 4.322 4.350 0.021 0.000 0.251 124 T C 0.892 175.595 174.700 0.004 0.000 1.132 124 T CA 0.627 62.669 62.100 -0.098 0.000 1.028 124 T CB -0.965 68.064 68.868 0.269 0.000 0.976 124 T HN 0.634 nan 8.240 nan 0.000 0.535 125 H N 0.453 119.389 119.070 -0.222 0.000 2.550 125 H HA 0.496 5.065 4.556 0.021 0.000 0.304 125 H C 1.417 176.185 175.328 -0.935 0.000 1.086 125 H CA -0.453 55.417 56.048 -0.297 0.000 1.089 125 H CB 0.138 29.882 29.762 -0.030 0.000 1.528 125 H HN 0.515 nan 8.280 nan 0.000 0.539 126 G N 0.869 108.931 108.800 -1.232 0.000 2.164 126 G HA2 -0.277 3.695 3.960 0.021 0.000 0.154 126 G HA3 -0.277 3.695 3.960 0.021 0.000 0.154 126 G C 0.214 174.763 174.900 -0.586 0.000 1.014 126 G CA -0.046 44.197 45.100 -1.428 0.000 0.683 126 G HN 0.381 nan 8.290 nan 0.000 0.500 127 S N 1.367 116.797 115.700 -0.450 0.000 2.552 127 S HA 0.385 4.868 4.470 0.021 0.000 0.289 127 S C 0.006 174.471 174.600 -0.225 0.000 1.304 127 S CA 0.089 58.118 58.200 -0.285 0.000 1.063 127 S CB 1.105 64.152 63.200 -0.255 0.000 0.848 127 S HN 0.190 nan 8.310 nan 0.000 0.499 128 P HA 0.002 nan 4.420 nan 0.000 0.237 128 P C 0.924 178.177 177.300 -0.078 0.000 1.178 128 P CA 0.627 63.666 63.100 -0.101 0.000 0.766 128 P CB -0.285 31.371 31.700 -0.073 0.000 0.876 129 V N -4.367 115.495 119.914 -0.086 0.000 3.483 129 V HA 0.298 4.431 4.120 0.021 0.000 0.301 129 V C 0.630 176.697 176.094 -0.045 0.000 1.389 129 V CA -0.452 61.815 62.300 -0.054 0.000 1.101 129 V CB -0.858 30.937 31.823 -0.047 0.000 0.971 129 V HN 0.011 nan 8.190 nan 0.000 0.434 130 N N 0.559 119.206 118.700 -0.089 0.000 2.384 130 N HA 0.254 5.006 4.740 0.021 0.000 0.301 130 N C 0.968 176.432 175.510 -0.075 0.000 1.133 130 N CA -0.154 52.852 53.050 -0.073 0.000 0.853 130 N CB 2.230 40.600 38.487 -0.195 0.000 1.241 130 N HN 0.191 nan 8.380 nan 0.000 0.502 131 F N 2.175 122.132 119.950 0.012 0.000 2.192 131 F HA -0.191 4.349 4.527 0.021 0.000 0.301 131 F C 2.281 178.117 175.800 0.060 0.000 1.079 131 F CA 1.531 59.554 58.000 0.038 0.000 1.303 131 F CB -1.032 38.016 39.000 0.079 0.000 1.024 131 F HN 0.449 nan 8.300 nan 0.000 0.494 132 S N 0.496 115.596 115.700 -1.000 0.000 2.359 132 S HA -0.083 4.399 4.470 0.021 0.000 0.224 132 S C 2.281 176.750 174.600 -0.219 0.000 1.035 132 S CA 1.060 58.898 58.200 -0.604 0.000 1.018 132 S CB -1.689 61.021 63.200 -0.817 0.000 0.876 132 S HN 0.573 nan 8.310 nan 0.000 0.448 133 G N 0.347 108.956 108.800 -0.319 0.000 2.551 133 G HA2 0.117 4.089 3.960 0.021 0.000 0.216 133 G HA3 0.117 4.089 3.960 0.021 0.000 0.216 133 G C 1.308 176.178 174.900 -0.051 0.000 1.137 133 G CA 0.613 45.627 45.100 -0.144 0.000 0.798 133 G HN 0.475 nan 8.290 nan 0.000 0.536 134 V N 0.053 119.929 119.914 -0.065 0.000 2.535 134 V HA -0.066 4.067 4.120 0.021 0.000 0.246 134 V C 2.548 178.615 176.094 -0.045 0.000 1.045 134 V CA 1.942 64.226 62.300 -0.026 0.000 1.058 134 V CB 0.356 32.185 31.823 0.010 0.000 0.689 134 V HN 0.424 nan 8.190 nan 0.000 0.461 135 Q N -0.770 118.952 119.800 -0.130 0.000 2.250 135 Q HA 0.065 4.418 4.340 0.021 0.000 0.200 135 Q C -0.069 175.544 176.000 -0.644 0.000 0.941 135 Q CA 0.996 56.590 55.803 -0.348 0.000 0.872 135 Q CB 0.217 28.647 28.738 -0.513 0.000 0.965 135 Q HN 0.633 nan 8.270 nan 0.000 0.480 136 Y N -0.574 119.735 120.300 0.015 0.000 2.562 136 Y HA 0.415 4.977 4.550 0.021 0.000 0.343 136 Y C -0.549 175.339 175.900 -0.020 0.000 1.025 136 Y CA -1.878 56.184 58.100 -0.064 0.000 1.082 136 Y CB 0.858 39.243 38.460 -0.124 0.000 1.264 136 Y HN -0.141 nan 8.280 nan 0.000 0.478 137 N N 1.440 120.158 118.700 0.030 0.000 2.602 137 N HA 0.218 4.971 4.740 0.021 0.000 0.238 137 N C -1.731 173.729 175.510 -0.083 0.000 1.084 137 N CA -0.099 52.938 53.050 -0.021 0.000 0.952 137 N CB -0.291 38.155 38.487 -0.068 0.000 1.244 137 N HN 0.407 nan 8.380 nan 0.000 0.512 138 F N 2.454 122.337 119.950 -0.112 0.000 2.396 138 F HA 0.279 4.818 4.527 0.021 0.000 0.343 138 F C 0.730 176.425 175.800 -0.175 0.000 1.104 138 F CA -0.425 57.492 58.000 -0.138 0.000 1.161 138 F CB 0.867 39.785 39.000 -0.137 0.000 1.146 138 F HN 0.135 nan 8.300 nan 0.000 0.522 139 V N 0.558 120.417 119.914 -0.091 0.000 3.046 139 V HA 0.994 5.126 4.120 0.021 0.000 0.316 139 V C -0.649 175.400 176.094 -0.075 0.000 1.104 139 V CA -1.202 60.984 62.300 -0.189 0.000 1.006 139 V CB 1.403 32.911 31.823 -0.525 0.000 1.058 139 V HN 0.898 nan 8.190 nan 0.000 0.440 140 A N 1.733 124.497 122.820 -0.093 0.000 2.414 140 A HA 0.915 5.248 4.320 0.021 0.000 0.306 140 A C -1.049 176.497 177.584 -0.063 0.000 1.054 140 A CA -0.720 51.234 52.037 -0.138 0.000 0.724 140 A CB 1.497 20.372 19.000 -0.209 0.000 1.267 140 A HN 1.558 nan 8.150 nan 0.000 0.418 141 Y N 0.092 120.379 120.300 -0.022 0.000 2.453 141 Y HA 0.842 5.405 4.550 0.021 0.000 0.326 141 Y C 0.474 176.330 175.900 -0.073 0.000 1.186 141 Y CA -0.841 57.242 58.100 -0.028 0.000 1.200 141 Y CB 0.966 39.421 38.460 -0.009 0.000 1.247 141 Y HN 0.793 nan 8.280 nan 0.000 0.482 142 G N 0.330 109.231 108.800 0.167 0.000 2.685 142 G HA2 0.582 4.555 3.960 0.021 0.000 0.298 142 G HA3 0.582 4.555 3.960 0.021 0.000 0.298 142 G C -0.980 174.123 174.900 0.338 0.000 1.277 142 G CA -0.723 44.495 45.100 0.197 0.000 0.986 142 G HN 1.074 nan 8.290 nan 0.000 0.487 143 V N -1.721 118.481 119.914 0.479 0.000 2.863 143 V HA 0.478 4.610 4.120 0.021 0.000 0.307 143 V C 0.267 176.564 176.094 0.339 0.000 1.061 143 V CA -1.103 61.376 62.300 0.299 0.000 1.024 143 V CB 1.705 33.688 31.823 0.266 0.000 1.049 143 V HN 0.690 nan 8.190 nan 0.000 0.471 144 D N 3.576 124.112 120.400 0.228 0.000 2.455 144 D HA 0.124 4.777 4.640 0.021 0.000 0.241 144 D C -1.544 174.835 176.300 0.133 0.000 1.138 144 D CA -1.171 52.918 54.000 0.148 0.000 0.877 144 D CB 1.975 42.816 40.800 0.068 0.000 1.187 144 D HN 0.488 nan 8.370 nan 0.000 0.451 145 P HA -0.102 nan 4.420 nan 0.000 0.222 145 P C 0.514 177.697 177.300 -0.194 0.000 1.147 145 P CA 1.024 63.968 63.100 -0.262 0.000 0.790 145 P CB 0.592 31.942 31.700 -0.582 0.000 0.780 146 E N -0.796 119.263 120.200 -0.235 0.000 2.152 146 E HA -0.038 4.325 4.350 0.021 0.000 0.195 146 E C 2.092 178.380 176.600 -0.519 0.000 0.934 146 E CA 1.575 57.788 56.400 -0.312 0.000 0.869 146 E CB -1.200 28.401 29.700 -0.165 0.000 0.842 146 E HN 0.246 nan 8.360 nan 0.000 0.472 147 T N -2.537 111.830 114.554 -0.312 0.000 3.043 147 T HA -0.064 4.299 4.350 0.021 0.000 0.263 147 T C 0.173 174.780 174.700 -0.154 0.000 1.094 147 T CA 0.935 62.913 62.100 -0.204 0.000 1.127 147 T CB -0.436 68.405 68.868 -0.045 0.000 0.905 147 T HN 0.369 nan 8.240 nan 0.000 0.490 148 H N -0.823 118.306 119.070 0.097 0.000 3.010 148 H HA -0.104 4.465 4.556 0.021 0.000 0.272 148 H C -0.409 175.055 175.328 0.227 0.000 1.151 148 H CA 0.151 56.280 56.048 0.135 0.000 1.159 148 H CB -2.458 27.360 29.762 0.092 0.000 1.295 148 H HN 0.355 nan 8.280 nan 0.000 0.344 149 V N 1.350 121.429 119.914 0.276 0.000 2.567 149 V HA 0.136 4.269 4.120 0.021 0.000 0.289 149 V C 1.365 177.621 176.094 0.271 0.000 1.049 149 V CA -0.539 61.972 62.300 0.352 0.000 0.969 149 V CB 1.430 33.401 31.823 0.247 0.000 0.995 149 V HN 0.209 nan 8.190 nan 0.000 0.471 150 I N 3.518 124.213 120.570 0.207 0.000 2.996 150 I HA -0.094 4.089 4.170 0.021 0.000 0.310 150 I C 0.727 176.720 176.117 -0.207 0.000 1.225 150 I CA 0.664 61.882 61.300 -0.137 0.000 1.442 150 I CB 0.041 37.743 38.000 -0.497 0.000 1.334 150 I HN 0.655 nan 8.210 nan 0.000 0.550 151 D N 7.137 127.464 120.400 -0.122 0.000 2.422 151 D HA 0.036 4.689 4.640 0.021 0.000 0.227 151 D C 0.624 176.794 176.300 -0.218 0.000 1.190 151 D CA -0.050 53.912 54.000 -0.064 0.000 0.905 151 D CB 0.412 41.239 40.800 0.046 0.000 1.034 151 D HN 0.332 nan 8.370 nan 0.000 0.507 152 Y N 1.532 121.754 120.300 -0.130 0.000 2.333 152 Y HA -0.128 4.435 4.550 0.021 0.000 0.290 152 Y C 2.006 177.792 175.900 -0.190 0.000 1.144 152 Y CA 0.724 58.672 58.100 -0.255 0.000 1.228 152 Y CB 0.167 38.465 38.460 -0.270 0.000 0.985 152 Y HN 0.390 nan 8.280 nan 0.000 0.542 153 D N -0.216 120.193 120.400 0.015 0.000 2.178 153 D HA -0.167 4.486 4.640 0.021 0.000 0.202 153 D C 1.549 177.840 176.300 -0.016 0.000 0.974 153 D CA 1.448 55.446 54.000 -0.004 0.000 0.841 153 D CB -0.207 40.600 40.800 0.012 0.000 0.953 153 D HN 0.417 nan 8.370 nan 0.000 0.478 154 D N 0.375 120.765 120.400 -0.017 0.000 2.123 154 D HA -0.110 4.542 4.640 0.021 0.000 0.200 154 D C 2.144 178.442 176.300 -0.004 0.000 0.976 154 D CA 0.491 54.501 54.000 0.017 0.000 0.831 154 D CB 0.170 41.010 40.800 0.067 0.000 0.974 154 D HN -0.106 nan 8.370 nan 0.000 0.469 155 V N 0.634 120.462 119.914 -0.144 0.000 2.282 155 V HA -0.268 3.865 4.120 0.021 0.000 0.249 155 V C 2.640 178.661 176.094 -0.122 0.000 1.057 155 V CA 2.184 64.322 62.300 -0.270 0.000 1.032 155 V CB -0.655 30.732 31.823 -0.727 0.000 0.645 155 V HN 0.228 nan 8.190 nan 0.000 0.447 156 R N -0.091 120.344 120.500 -0.108 0.000 2.073 156 R HA -0.217 4.136 4.340 0.021 0.000 0.234 156 R C 2.443 178.734 176.300 -0.016 0.000 1.134 156 R CA 2.078 58.146 56.100 -0.054 0.000 0.952 156 R CB -0.293 29.978 30.300 -0.047 0.000 0.850 156 R HN 0.694 nan 8.270 nan 0.000 0.433 157 E N 0.226 120.423 120.200 -0.006 0.000 2.051 157 E HA -0.204 4.158 4.350 0.021 0.000 0.192 157 E C 1.637 178.248 176.600 0.019 0.000 0.991 157 E CA 1.177 57.578 56.400 0.003 0.000 0.799 157 E CB 0.167 29.872 29.700 0.009 0.000 0.748 157 E HN 0.153 nan 8.360 nan 0.000 0.449 158 K N 0.317 120.763 120.400 0.075 0.000 2.063 158 K HA -0.164 4.169 4.320 0.021 0.000 0.208 158 K C 2.120 178.824 176.600 0.175 0.000 1.048 158 K CA 1.181 57.579 56.287 0.185 0.000 0.928 158 K CB -0.554 32.092 32.500 0.244 0.000 0.713 158 K HN 0.216 nan 8.250 nan 0.000 0.442 159 A N 1.667 124.549 122.820 0.104 0.000 1.908 159 A HA -0.188 4.144 4.320 0.021 0.000 0.218 159 A C 2.247 179.855 177.584 0.041 0.000 1.181 159 A CA 1.563 53.647 52.037 0.078 0.000 0.627 159 A CB -0.410 18.620 19.000 0.049 0.000 0.818 159 A HN 0.285 nan 8.150 nan 0.000 0.445 160 R N -1.373 119.132 120.500 0.009 0.000 2.115 160 R HA -0.006 4.346 4.340 0.021 0.000 0.226 160 R C 2.089 178.360 176.300 -0.047 0.000 1.100 160 R CA 1.167 57.258 56.100 -0.015 0.000 0.980 160 R CB -0.405 29.884 30.300 -0.020 0.000 0.875 160 R HN 0.495 nan 8.270 nan 0.000 0.445 161 L N 0.076 121.241 121.223 -0.096 0.000 2.023 161 L HA -0.111 4.242 4.340 0.021 0.000 0.205 161 L C 1.847 178.565 176.870 -0.254 0.000 1.073 161 L CA 1.900 56.603 54.840 -0.228 0.000 0.745 161 L CB -0.347 41.473 42.059 -0.398 0.000 0.900 161 L HN 0.184 nan 8.230 nan 0.000 0.435 162 H N 0.058 119.127 119.070 -0.001 0.000 2.544 162 H HA 0.228 4.797 4.556 0.022 0.000 0.269 162 H C 0.047 175.364 175.328 -0.017 0.000 0.970 162 H CA 0.196 56.239 56.048 -0.010 0.000 1.219 162 H CB 0.249 30.004 29.762 -0.011 0.000 1.421 162 H HN 0.173 nan 8.280 nan 0.000 0.555 163 R N 0.432 120.978 120.500 0.076 0.000 3.205 163 R HA -0.098 4.255 4.340 0.021 0.000 0.249 163 R C -2.612 173.705 176.300 0.028 0.000 0.937 163 R CA 0.016 56.138 56.100 0.036 0.000 0.641 163 R CB -2.403 27.906 30.300 0.015 0.000 1.114 163 R HN 0.437 nan 8.270 nan 0.000 0.451 164 P HA 0.075 nan 4.420 nan 0.000 0.272 164 P C 0.660 177.950 177.300 -0.017 0.000 1.223 164 P CA -0.262 62.826 63.100 -0.020 0.000 0.784 164 P CB 0.868 32.550 31.700 -0.030 0.000 0.923 165 K N 0.519 120.897 120.400 -0.037 0.000 2.228 165 K HA -0.010 4.323 4.320 0.021 0.000 0.202 165 K C 0.365 177.007 176.600 0.070 0.000 1.051 165 K CA 0.622 56.915 56.287 0.011 0.000 0.960 165 K CB -0.009 32.494 32.500 0.005 0.000 0.743 165 K HN 0.315 nan 8.250 nan 0.000 0.458 166 L N 0.778 122.000 121.223 -0.002 0.000 2.455 166 L HA 0.453 4.806 4.340 0.021 0.000 0.264 166 L C -1.544 175.337 176.870 0.018 0.000 0.968 166 L CA -0.591 54.275 54.840 0.044 0.000 0.827 166 L CB 1.914 43.950 42.059 -0.039 0.000 1.317 166 L HN -0.095 nan 8.230 nan 0.000 0.407 167 I N 4.843 125.482 120.570 0.115 0.000 2.404 167 I HA 0.515 4.698 4.170 0.021 0.000 0.293 167 I C -0.803 175.403 176.117 0.147 0.000 0.992 167 I CA -1.002 60.391 61.300 0.155 0.000 1.149 167 I CB 1.988 40.129 38.000 0.236 0.000 1.315 167 I HN 0.252 nan 8.210 nan 0.000 0.446 168 V N 5.470 125.467 119.914 0.138 0.000 2.398 168 V HA 0.690 4.823 4.120 0.021 0.000 0.286 168 V C 0.245 176.317 176.094 -0.038 0.000 1.026 168 V CA -0.432 61.887 62.300 0.031 0.000 0.868 168 V CB 1.413 33.230 31.823 -0.010 0.000 0.982 168 V HN 0.844 nan 8.190 nan 0.000 0.443 169 A N 4.145 126.820 122.820 -0.241 0.000 2.337 169 A HA 1.056 5.389 4.320 0.021 0.000 0.331 169 A C 0.052 177.547 177.584 -0.150 0.000 1.137 169 A CA 0.072 51.833 52.037 -0.461 0.000 0.807 169 A CB 1.529 19.868 19.000 -1.102 0.000 1.250 169 A HN 2.465 nan 8.150 nan 0.000 0.468 170 A N -0.796 122.014 122.820 -0.017 0.000 2.435 170 A HA 0.571 4.904 4.320 0.021 0.000 0.686 170 A C -0.319 177.390 177.584 0.209 0.000 0.140 170 A CA -0.043 52.077 52.037 0.140 0.000 0.030 170 A CB -1.446 17.639 19.000 0.141 0.000 3.972 170 A HN 2.980 nan 8.150 nan 0.000 0.548 171 A N -0.821 122.146 122.820 0.244 0.000 2.612 171 A HA 0.937 5.269 4.320 0.021 0.000 0.293 171 A C 0.587 178.231 177.584 0.100 0.000 1.075 171 A CA 0.742 52.902 52.037 0.205 0.000 0.680 171 A CB 0.489 19.598 19.000 0.182 0.000 1.279 171 A HN 2.466 nan 8.150 nan 0.000 0.411 172 S N -0.566 115.144 115.700 0.018 0.000 2.511 172 S HA 0.485 4.968 4.470 0.021 0.000 0.214 172 S C 0.729 175.114 174.600 -0.359 0.000 0.997 172 S CA 0.793 58.879 58.200 -0.190 0.000 0.908 172 S CB 0.508 63.762 63.200 0.089 0.000 0.803 172 S HN 2.163 nan 8.310 nan 0.000 0.504 173 A N 0.447 123.191 122.820 -0.126 0.000 3.106 173 A HA 0.510 4.843 4.320 0.021 0.000 0.227 173 A C -0.916 176.699 177.584 0.052 0.000 0.920 173 A CA -0.427 51.558 52.037 -0.088 0.000 1.088 173 A CB -0.032 18.938 19.000 -0.051 0.000 1.233 173 A HN 0.420 nan 8.150 nan 0.000 0.503 174 Y N 1.901 122.160 120.300 -0.070 0.000 2.345 174 Y HA 0.537 5.099 4.550 0.021 0.000 0.331 174 Y C -2.191 173.714 175.900 0.008 0.000 0.959 174 Y CA -2.372 55.731 58.100 0.005 0.000 1.204 174 Y CB 2.104 40.607 38.460 0.072 0.000 1.135 174 Y HN 0.252 nan 8.280 nan 0.000 0.477 175 P HA 0.088 nan 4.420 nan 0.000 0.249 175 P C -0.223 176.868 177.300 -0.348 0.000 1.229 175 P CA 0.609 63.534 63.100 -0.292 0.000 0.788 175 P CB 0.502 32.080 31.700 -0.203 0.000 1.072 176 R N -0.172 119.907 120.500 -0.702 0.000 2.873 176 R HA 0.487 4.840 4.340 0.021 0.000 0.264 176 R C 0.401 176.629 176.300 -0.120 0.000 1.026 176 R CA -1.489 54.361 56.100 -0.418 0.000 1.002 176 R CB 0.733 30.781 30.300 -0.420 0.000 1.174 176 R HN 0.003 nan 8.270 nan 0.000 0.488 177 I N 2.087 122.659 120.570 0.004 0.000 2.710 177 I HA 0.002 4.185 4.170 0.021 0.000 0.286 177 I C 0.531 176.743 176.117 0.158 0.000 1.181 177 I CA 0.445 61.753 61.300 0.014 0.000 1.430 177 I CB 0.304 38.158 38.000 -0.244 0.000 1.367 177 I HN 0.243 nan 8.210 nan 0.000 0.577 178 I N 5.666 126.337 120.570 0.168 0.000 2.365 178 I HA 0.091 4.274 4.170 0.021 0.000 0.291 178 I C 0.250 176.120 176.117 -0.411 0.000 1.004 178 I CA -0.252 61.063 61.300 0.025 0.000 1.311 178 I CB 0.865 38.827 38.000 -0.063 0.000 1.401 178 I HN 0.484 nan 8.210 nan 0.000 0.491 179 D N 6.411 126.763 120.400 -0.081 0.000 2.468 179 D HA 0.137 4.789 4.640 0.021 0.000 0.218 179 D C 0.735 176.983 176.300 -0.087 0.000 1.155 179 D CA -0.033 53.820 54.000 -0.244 0.000 0.924 179 D CB 0.285 40.822 40.800 -0.440 0.000 1.029 179 D HN 0.350 nan 8.370 nan 0.000 0.515 180 F N 1.763 121.719 119.950 0.010 0.000 2.293 180 F HA -0.088 4.452 4.527 0.021 0.000 0.300 180 F C 2.501 178.116 175.800 -0.308 0.000 1.086 180 F CA 0.518 58.493 58.000 -0.041 0.000 1.375 180 F CB -0.058 38.904 39.000 -0.063 0.000 1.045 180 F HN 0.427 nan 8.300 nan 0.000 0.516 181 A N 0.638 123.125 122.820 -0.555 0.000 1.877 181 A HA -0.206 4.126 4.320 0.021 0.000 0.216 181 A C 2.219 179.725 177.584 -0.130 0.000 1.186 181 A CA 1.628 53.380 52.037 -0.476 0.000 0.620 181 A CB -0.553 18.204 19.000 -0.406 0.000 0.822 181 A HN 0.291 nan 8.150 nan 0.000 0.443 182 K N -1.529 118.769 120.400 -0.170 0.000 2.057 182 K HA -0.090 4.242 4.320 0.021 0.000 0.206 182 K C 1.705 178.266 176.600 -0.065 0.000 1.050 182 K CA 1.473 57.651 56.287 -0.182 0.000 0.935 182 K CB -0.363 31.859 32.500 -0.464 0.000 0.715 182 K HN 0.459 nan 8.250 nan 0.000 0.439 183 F N 1.268 121.253 119.950 0.057 0.000 2.095 183 F HA -0.228 4.312 4.527 0.022 0.000 0.298 183 F C 2.644 178.496 175.800 0.086 0.000 1.104 183 F CA 1.417 59.473 58.000 0.094 0.000 1.232 183 F CB -0.247 38.848 39.000 0.159 0.000 0.987 183 F HN -0.047 nan 8.300 nan 0.000 0.475 184 R N 0.873 121.538 120.500 0.275 0.000 2.075 184 R HA -0.160 4.193 4.340 0.021 0.000 0.232 184 R C 2.048 178.431 176.300 0.138 0.000 1.126 184 R CA 1.784 58.010 56.100 0.210 0.000 0.963 184 R CB -0.801 29.641 30.300 0.237 0.000 0.858 184 R HN 0.420 nan 8.270 nan 0.000 0.435 185 E N -0.225 120.029 120.200 0.089 0.000 2.058 185 E HA -0.191 4.172 4.350 0.021 0.000 0.194 185 E C 1.885 178.507 176.600 0.035 0.000 0.997 185 E CA 1.762 58.189 56.400 0.046 0.000 0.801 185 E CB -0.147 29.555 29.700 0.004 0.000 0.746 185 E HN 0.424 nan 8.360 nan 0.000 0.450 186 I N 0.797 121.381 120.570 0.024 0.000 2.202 186 I HA -0.247 3.936 4.170 0.021 0.000 0.242 186 I C 2.605 178.754 176.117 0.052 0.000 1.091 186 I CA 0.946 62.253 61.300 0.012 0.000 1.368 186 I CB -0.359 37.615 38.000 -0.043 0.000 1.058 186 I HN 0.166 nan 8.210 nan 0.000 0.410 187 A N 0.698 123.581 122.820 0.105 0.000 1.892 187 A HA -0.283 4.050 4.320 0.021 0.000 0.218 187 A C 1.962 179.596 177.584 0.085 0.000 1.188 187 A CA 2.357 54.469 52.037 0.124 0.000 0.631 187 A CB -0.720 18.401 19.000 0.201 0.000 0.822 187 A HN 0.357 nan 8.150 nan 0.000 0.447 188 D N -0.873 119.579 120.400 0.087 0.000 2.144 188 D HA -0.148 4.504 4.640 0.021 0.000 0.199 188 D C 1.885 178.203 176.300 0.030 0.000 0.984 188 D CA 1.430 55.466 54.000 0.060 0.000 0.834 188 D CB -0.359 40.479 40.800 0.063 0.000 0.955 188 D HN 0.748 nan 8.370 nan 0.000 0.465 189 E N 0.323 120.538 120.200 0.026 0.000 2.110 189 E HA -0.143 4.220 4.350 0.021 0.000 0.193 189 E C 1.736 178.339 176.600 0.006 0.000 0.988 189 E CA 1.186 57.593 56.400 0.012 0.000 0.804 189 E CB 0.286 29.990 29.700 0.006 0.000 0.745 189 E HN 0.237 nan 8.360 nan 0.000 0.458 190 V N -3.371 116.549 119.914 0.010 0.000 3.621 190 V HA 0.423 4.556 4.120 0.021 0.000 0.285 190 V C 1.059 177.147 176.094 -0.010 0.000 1.346 190 V CA 0.381 62.683 62.300 0.003 0.000 1.104 190 V CB 0.041 31.872 31.823 0.013 0.000 0.913 190 V HN 0.275 nan 8.190 nan 0.000 0.432 191 G N 0.428 109.217 108.800 -0.019 0.000 2.246 191 G HA2 -0.023 3.950 3.960 0.021 0.000 0.273 191 G HA3 -0.023 3.950 3.960 0.021 0.000 0.273 191 G C 0.213 175.049 174.900 -0.107 0.000 1.055 191 G CA 0.402 45.465 45.100 -0.061 0.000 0.851 191 G HN 1.657 nan 8.290 nan 0.000 0.500 192 A N -0.608 122.175 122.820 -0.060 0.000 2.312 192 A HA 0.809 5.142 4.320 0.021 0.000 0.328 192 A C 0.091 177.630 177.584 -0.076 0.000 1.158 192 A CA -0.784 51.223 52.037 -0.050 0.000 0.821 192 A CB 0.793 19.818 19.000 0.041 0.000 1.170 192 A HN 0.544 nan 8.150 nan 0.000 0.490 193 Y N 0.194 120.468 120.300 -0.043 0.000 2.457 193 Y HA 0.314 4.877 4.550 0.022 0.000 0.341 193 Y C 0.336 176.342 175.900 0.178 0.000 1.240 193 Y CA 0.498 58.543 58.100 -0.092 0.000 1.437 193 Y CB 0.572 38.989 38.460 -0.070 0.000 1.328 193 Y HN 0.551 nan 8.280 nan 0.000 0.588 194 L N 4.964 126.550 121.223 0.606 0.000 2.305 194 L HA 0.501 4.854 4.340 0.021 0.000 0.284 194 L C -0.795 176.267 176.870 0.320 0.000 1.013 194 L CA -0.781 54.286 54.840 0.379 0.000 0.819 194 L CB 1.090 43.325 42.059 0.294 0.000 1.227 194 L HN 0.726 nan 8.230 nan 0.000 0.417 195 M N 5.685 125.418 119.600 0.222 0.000 2.294 195 M HA 0.612 5.104 4.480 0.021 0.000 0.335 195 M C -1.699 174.610 176.300 0.015 0.000 1.079 195 M CA -0.629 54.766 55.300 0.158 0.000 0.982 195 M CB 1.570 34.255 32.600 0.141 0.000 1.651 195 M HN 0.410 nan 8.290 nan 0.000 0.437 196 V N 4.187 124.070 119.914 -0.052 0.000 2.384 196 V HA 0.281 4.414 4.120 0.021 0.000 0.287 196 V C -0.675 175.353 176.094 -0.110 0.000 1.020 196 V CA -0.615 61.600 62.300 -0.141 0.000 0.850 196 V CB 1.585 33.195 31.823 -0.355 0.000 0.987 196 V HN 0.768 nan 8.190 nan 0.000 0.436 197 D N 5.677 126.041 120.400 -0.060 0.000 2.456 197 D HA 0.250 4.903 4.640 0.021 0.000 0.219 197 D C 0.771 177.080 176.300 0.015 0.000 1.126 197 D CA -0.463 53.537 54.000 -0.000 0.000 0.890 197 D CB 1.152 42.035 40.800 0.138 0.000 1.025 197 D HN 0.613 nan 8.370 nan 0.000 0.511 198 M N 1.660 121.221 119.600 -0.065 0.000 2.530 198 M HA 0.360 4.853 4.480 0.021 0.000 0.231 198 M C 1.371 177.638 176.300 -0.055 0.000 1.180 198 M CA -0.355 54.909 55.300 -0.060 0.000 0.985 198 M CB 0.652 33.158 32.600 -0.156 0.000 1.623 198 M HN 0.130 nan 8.290 nan 0.000 0.475 199 A N 1.317 124.109 122.820 -0.047 0.000 1.896 199 A HA -0.246 4.086 4.320 0.021 0.000 0.220 199 A C 2.103 179.614 177.584 -0.122 0.000 1.206 199 A CA 2.195 54.165 52.037 -0.111 0.000 0.647 199 A CB -1.421 17.498 19.000 -0.135 0.000 0.828 199 A HN 0.760 nan 8.150 nan 0.000 0.455 200 H N -0.466 118.561 119.070 -0.071 0.000 2.389 200 H HA -0.049 4.522 4.556 0.024 0.000 0.299 200 H C 1.912 177.098 175.328 -0.236 0.000 1.081 200 H CA 1.800 57.809 56.048 -0.067 0.000 1.345 200 H CB -0.050 29.805 29.762 0.155 0.000 1.393 200 H HN 0.731 nan 8.280 nan 0.000 0.520 201 I N -2.559 117.998 120.570 -0.023 0.000 3.928 201 I HA 0.329 4.512 4.170 0.021 0.000 0.335 201 I C 2.227 178.330 176.117 -0.024 0.000 1.325 201 I CA 0.228 61.480 61.300 -0.081 0.000 1.107 201 I CB 0.113 38.029 38.000 -0.140 0.000 1.014 201 I HN -0.083 nan 8.210 nan 0.000 0.400 202 A N 2.296 125.108 122.820 -0.014 0.000 1.917 202 A HA -0.094 4.239 4.320 0.021 0.000 0.219 202 A C 2.345 180.101 177.584 0.286 0.000 1.182 202 A CA 2.124 54.211 52.037 0.083 0.000 0.633 202 A CB -1.421 17.578 19.000 -0.001 0.000 0.819 202 A HN 0.542 nan 8.150 nan 0.000 0.448 203 G N -0.370 108.573 108.800 0.240 0.000 2.408 203 G HA2 -0.097 3.876 3.960 0.021 0.000 0.217 203 G HA3 -0.097 3.876 3.960 0.021 0.000 0.217 203 G C 1.527 176.635 174.900 0.347 0.000 1.150 203 G CA 0.956 46.305 45.100 0.416 0.000 0.776 203 G HN 0.452 nan 8.290 nan 0.000 0.542 204 L N 0.279 121.613 121.223 0.185 0.000 2.056 204 L HA -0.058 4.295 4.340 0.021 0.000 0.207 204 L C 2.944 179.952 176.870 0.230 0.000 1.078 204 L CA 0.379 55.316 54.840 0.161 0.000 0.749 204 L CB -0.722 41.419 42.059 0.137 0.000 0.901 204 L HN 0.057 nan 8.230 nan 0.000 0.433 205 V N 0.606 120.681 119.914 0.269 0.000 2.287 205 V HA -0.314 3.819 4.120 0.021 0.000 0.248 205 V C 2.839 179.100 176.094 0.279 0.000 1.053 205 V CA 1.950 64.446 62.300 0.327 0.000 1.027 205 V CB -0.917 31.119 31.823 0.356 0.000 0.646 205 V HN 0.494 nan 8.190 nan 0.000 0.447 206 A N -0.315 122.658 122.820 0.255 0.000 2.024 206 A HA -0.046 4.287 4.320 0.021 0.000 0.220 206 A C 2.152 179.776 177.584 0.068 0.000 1.164 206 A CA 1.923 53.925 52.037 -0.059 0.000 0.643 206 A CB -0.500 18.373 19.000 -0.213 0.000 0.806 206 A HN 0.631 nan 8.150 nan 0.000 0.451 207 A N -1.963 120.972 122.820 0.192 0.000 2.275 207 A HA 0.446 4.778 4.320 0.021 0.000 0.212 207 A C 1.639 179.291 177.584 0.114 0.000 1.201 207 A CA 1.026 53.166 52.037 0.171 0.000 0.843 207 A CB -0.817 18.281 19.000 0.163 0.000 0.873 207 A HN 1.853 nan 8.150 nan 0.000 0.492 208 G N -0.796 108.078 108.800 0.124 0.000 2.160 208 G HA2 -0.239 3.733 3.960 0.021 0.000 0.251 208 G HA3 -0.239 3.733 3.960 0.021 0.000 0.251 208 G C 0.525 175.494 174.900 0.115 0.000 1.008 208 G CA 0.563 45.732 45.100 0.115 0.000 0.724 208 G HN 0.539 nan 8.290 nan 0.000 0.514 209 L N -0.539 120.768 121.223 0.139 0.000 2.693 209 L HA 0.377 4.730 4.340 0.021 0.000 0.235 209 L C 0.894 177.870 176.870 0.177 0.000 1.127 209 L CA -0.190 54.723 54.840 0.121 0.000 0.914 209 L CB 0.297 42.408 42.059 0.087 0.000 1.193 209 L HN 0.406 nan 8.230 nan 0.000 0.502 210 H N 0.504 119.652 119.070 0.130 0.000 2.806 210 H HA 0.364 4.934 4.556 0.022 0.000 0.367 210 H C -2.710 172.742 175.328 0.206 0.000 1.136 210 H CA -1.852 54.291 56.048 0.159 0.000 1.178 210 H CB 2.756 32.633 29.762 0.192 0.000 1.718 210 H HN -0.250 nan 8.280 nan 0.000 0.540 211 P HA -0.058 nan 4.420 nan 0.000 0.265 211 P C -0.207 177.465 177.300 0.620 0.000 1.187 211 P CA 0.150 63.446 63.100 0.325 0.000 0.766 211 P CB 0.492 32.300 31.700 0.181 0.000 0.820 212 N N 4.076 123.048 118.700 0.454 0.000 2.430 212 N HA 0.093 4.845 4.740 0.021 0.000 0.265 212 N C -1.480 174.213 175.510 0.305 0.000 1.100 212 N CA -2.233 51.026 53.050 0.348 0.000 0.961 212 N CB 0.441 39.072 38.487 0.240 0.000 1.075 212 N HN 0.220 nan 8.380 nan 0.000 0.478 213 P HA -0.075 nan 4.420 nan 0.000 0.225 213 P C 1.362 178.584 177.300 -0.129 0.000 1.156 213 P CA 0.415 63.240 63.100 -0.457 0.000 0.787 213 P CB 0.508 31.519 31.700 -1.147 0.000 0.802 214 V N 2.672 122.532 119.914 -0.090 0.000 2.278 214 V HA -0.169 3.964 4.120 0.021 0.000 0.251 214 V C -0.051 175.976 176.094 -0.111 0.000 1.062 214 V CA 2.856 65.106 62.300 -0.085 0.000 1.038 214 V CB -2.583 29.223 31.823 -0.028 0.000 0.646 214 V HN 0.239 nan 8.190 nan 0.000 0.447 215 P HA -0.108 nan 4.420 nan 0.000 0.226 215 P C 0.906 177.950 177.300 -0.426 0.000 1.153 215 P CA 1.513 64.412 63.100 -0.336 0.000 0.777 215 P CB -0.069 31.341 31.700 -0.484 0.000 0.794 216 Y N -0.362 119.910 120.300 -0.048 0.000 2.524 216 Y HA 0.430 4.992 4.550 0.021 0.000 0.270 216 Y C 1.550 177.376 175.900 -0.123 0.000 1.094 216 Y CA -0.236 57.842 58.100 -0.038 0.000 1.276 216 Y CB -0.352 38.157 38.460 0.081 0.000 1.130 216 Y HN -0.149 nan 8.280 nan 0.000 0.536 217 A N -0.517 122.284 122.820 -0.033 0.000 2.312 217 A HA 0.382 4.715 4.320 0.021 0.000 0.326 217 A C -0.072 177.372 177.584 -0.234 0.000 1.172 217 A CA -0.429 51.546 52.037 -0.104 0.000 0.821 217 A CB 0.303 19.245 19.000 -0.096 0.000 1.166 217 A HN 0.456 nan 8.150 nan 0.000 0.493 218 H N 0.846 119.819 119.070 -0.162 0.000 2.389 218 H HA 0.110 4.679 4.556 0.021 0.000 0.299 218 H C -0.667 174.094 175.328 -0.946 0.000 1.081 218 H CA 2.073 57.795 56.048 -0.544 0.000 1.345 218 H CB -0.033 29.279 29.762 -0.750 0.000 1.393 218 H HN 0.575 nan 8.280 nan 0.000 0.520 219 F N -0.528 119.410 119.950 -0.019 0.000 2.556 219 F HA 0.473 5.013 4.527 0.021 0.000 0.314 219 F C -0.888 174.854 175.800 -0.097 0.000 1.106 219 F CA -1.206 56.746 58.000 -0.080 0.000 0.911 219 F CB 1.930 40.847 39.000 -0.138 0.000 1.190 219 F HN -0.345 nan 8.300 nan 0.000 0.448 220 V N 1.792 121.734 119.914 0.047 0.000 2.444 220 V HA 0.582 4.715 4.120 0.021 0.000 0.294 220 V C -0.202 175.845 176.094 -0.080 0.000 1.022 220 V CA -0.698 61.555 62.300 -0.078 0.000 0.850 220 V CB 1.892 33.602 31.823 -0.187 0.000 0.992 220 V HN 0.895 nan 8.190 nan 0.000 0.426 221 T N 0.879 115.379 114.554 -0.089 0.000 2.945 221 T HA 0.836 5.199 4.350 0.021 0.000 0.286 221 T C -0.297 174.328 174.700 -0.126 0.000 1.025 221 T CA -0.664 61.381 62.100 -0.092 0.000 1.039 221 T CB 2.133 70.957 68.868 -0.073 0.000 1.068 221 T HN 0.728 nan 8.240 nan 0.000 0.497 222 T N 0.494 114.978 114.554 -0.118 0.000 2.827 222 T HA 0.566 4.928 4.350 0.021 0.000 0.328 222 T C -0.685 173.952 174.700 -0.106 0.000 1.598 222 T CA -0.404 61.614 62.100 -0.137 0.000 1.043 222 T CB 1.340 70.079 68.868 -0.213 0.000 1.447 222 T HN 1.197 nan 8.240 nan 0.000 0.491 223 T N -0.004 114.453 114.554 -0.162 0.000 2.902 223 T HA 0.474 4.837 4.350 0.021 0.000 0.280 223 T C 1.406 176.016 174.700 -0.148 0.000 0.992 223 T CA 0.141 62.118 62.100 -0.205 0.000 1.015 223 T CB 1.065 69.589 68.868 -0.574 0.000 1.044 223 T HN 0.756 nan 8.240 nan 0.000 0.520 224 T N -2.168 112.375 114.554 -0.018 0.000 3.086 224 T HA 0.040 4.403 4.350 0.021 0.000 0.250 224 T C 1.211 175.955 174.700 0.073 0.000 1.074 224 T CA 0.155 62.317 62.100 0.104 0.000 0.988 224 T CB -0.452 68.519 68.868 0.173 0.000 0.988 224 T HN 0.921 nan 8.240 nan 0.000 0.530 225 H N -0.280 118.789 119.070 -0.002 0.000 2.652 225 H HA 0.481 5.051 4.556 0.023 0.000 0.274 225 H C 0.779 176.076 175.328 -0.051 0.000 1.021 225 H CA -0.543 55.490 56.048 -0.026 0.000 1.187 225 H CB 0.338 30.074 29.762 -0.043 0.000 1.505 225 H HN 0.266 nan 8.280 nan 0.000 0.530 226 K N 1.149 121.418 120.400 -0.219 0.000 3.730 226 K HA 0.062 4.395 4.320 0.021 0.000 0.166 226 K C 1.921 178.479 176.600 -0.070 0.000 1.148 226 K CA 0.741 56.906 56.287 -0.204 0.000 1.638 226 K CB -0.202 32.053 32.500 -0.407 0.000 2.264 226 K HN 0.133 nan 8.250 nan 0.000 0.518 227 T N 0.292 114.783 114.554 -0.106 0.000 3.007 227 T HA -0.087 4.276 4.350 0.021 0.000 0.270 227 T C 1.759 176.619 174.700 0.266 0.000 1.107 227 T CA 0.729 62.845 62.100 0.026 0.000 1.118 227 T CB -0.088 68.701 68.868 -0.131 0.000 0.889 227 T HN 0.086 nan 8.240 nan 0.000 0.506 228 L N 1.144 122.487 121.223 0.200 0.000 2.376 228 L HA 0.336 4.688 4.340 0.021 0.000 0.219 228 L C 1.591 178.609 176.870 0.247 0.000 1.133 228 L CA 0.886 55.886 54.840 0.266 0.000 0.816 228 L CB -1.154 41.024 42.059 0.199 0.000 0.933 228 L HN 0.424 nan 8.230 nan 0.000 0.449 229 R N -1.035 119.591 120.500 0.210 0.000 3.525 229 R HA -0.160 4.192 4.340 0.021 0.000 0.276 229 R C 0.425 176.783 176.300 0.096 0.000 1.116 229 R CA 0.442 56.640 56.100 0.163 0.000 0.745 229 R CB -1.664 28.775 30.300 0.232 0.000 1.185 229 R HN 0.551 nan 8.270 nan 0.000 0.454 230 G N 0.049 108.900 108.800 0.085 0.000 2.938 230 G HA2 0.697 4.669 3.960 0.021 0.000 0.258 230 G HA3 0.697 4.669 3.960 0.021 0.000 0.258 230 G C -2.618 172.306 174.900 0.040 0.000 1.356 230 G CA -0.964 44.154 45.100 0.031 0.000 1.052 230 G HN 0.125 nan 8.290 nan 0.000 0.550 231 P HA 0.178 nan 4.420 nan 0.000 0.273 231 P C -0.590 176.726 177.300 0.027 0.000 1.250 231 P CA -0.501 62.588 63.100 -0.018 0.000 0.793 231 P CB 1.001 32.657 31.700 -0.073 0.000 1.011 232 R N 0.226 120.681 120.500 -0.074 0.000 2.351 232 R HA 0.503 4.856 4.340 0.021 0.000 0.318 232 R C 0.313 176.579 176.300 -0.057 0.000 1.055 232 R CA 0.583 56.540 56.100 -0.237 0.000 0.968 232 R CB -0.615 29.443 30.300 -0.403 0.000 0.974 232 R HN 0.846 nan 8.270 nan 0.000 0.439 233 G N 1.385 110.283 108.800 0.163 0.000 2.320 233 G HA2 0.393 4.366 3.960 0.021 0.000 0.296 233 G HA3 0.393 4.366 3.960 0.021 0.000 0.296 233 G C -1.290 173.714 174.900 0.172 0.000 1.306 233 G CA -0.427 44.750 45.100 0.128 0.000 0.836 233 G HN 0.772 nan 8.290 nan 0.000 0.517 234 G N -1.373 107.486 108.800 0.098 0.000 2.644 234 G HA2 0.831 4.804 3.960 0.021 0.000 0.307 234 G HA3 0.831 4.804 3.960 0.021 0.000 0.307 234 G C -0.762 174.172 174.900 0.057 0.000 1.250 234 G CA -0.388 44.749 45.100 0.061 0.000 0.996 234 G HN 1.204 nan 8.290 nan 0.000 0.489 235 M N -0.220 119.396 119.600 0.027 0.000 2.471 235 M HA 0.602 5.095 4.480 0.021 0.000 0.284 235 M C -2.128 174.159 176.300 -0.022 0.000 1.203 235 M CA -0.636 54.681 55.300 0.027 0.000 0.915 235 M CB 2.178 34.816 32.600 0.063 0.000 1.734 235 M HN 0.403 nan 8.290 nan 0.000 0.485 236 I N 4.472 125.038 120.570 -0.007 0.000 2.465 236 I HA 0.504 4.687 4.170 0.021 0.000 0.291 236 I C -1.280 174.835 176.117 -0.004 0.000 1.014 236 I CA -0.747 60.553 61.300 -0.000 0.000 1.093 236 I CB 2.022 40.051 38.000 0.050 0.000 1.267 236 I HN 0.598 nan 8.210 nan 0.000 0.431 237 L N 5.982 127.194 121.223 -0.018 0.000 2.342 237 L HA 0.824 5.177 4.340 0.021 0.000 0.271 237 L C -0.542 176.374 176.870 0.076 0.000 1.008 237 L CA -0.630 54.205 54.840 -0.008 0.000 0.818 237 L CB 1.935 43.934 42.059 -0.101 0.000 1.296 237 L HN 0.817 nan 8.230 nan 0.000 0.427 238 C N -0.382 118.994 119.300 0.126 0.000 3.306 238 C HA 0.389 4.862 4.460 0.021 0.000 0.335 238 C C -0.706 174.378 174.990 0.157 0.000 1.382 238 C CA -1.022 58.081 59.018 0.142 0.000 1.254 238 C CB 1.747 29.644 27.740 0.261 0.000 1.555 238 C HN 0.869 nan 8.230 nan 0.000 0.463 239 Q N 0.539 120.431 119.800 0.154 0.000 2.394 239 Q HA 0.142 4.495 4.340 0.021 0.000 0.248 239 Q C 0.936 176.974 176.000 0.063 0.000 0.992 239 Q CA 0.170 56.029 55.803 0.094 0.000 0.888 239 Q CB 1.127 29.895 28.738 0.052 0.000 1.257 239 Q HN 0.845 nan 8.270 nan 0.000 0.462 240 E N 1.358 121.557 120.200 -0.002 0.000 2.187 240 E HA -0.276 4.087 4.350 0.021 0.000 0.199 240 E C 1.754 178.269 176.600 -0.143 0.000 1.004 240 E CA 1.934 58.300 56.400 -0.057 0.000 0.813 240 E CB 0.126 29.797 29.700 -0.048 0.000 0.736 240 E HN 0.552 nan 8.360 nan 0.000 0.468 241 Q N -0.799 118.858 119.800 -0.239 0.000 2.234 241 Q HA -0.181 4.171 4.340 0.021 0.000 0.206 241 Q C 1.328 177.026 176.000 -0.502 0.000 0.980 241 Q CA 1.383 56.928 55.803 -0.431 0.000 0.869 241 Q CB -0.497 27.860 28.738 -0.636 0.000 0.912 241 Q HN 0.436 nan 8.270 nan 0.000 0.436 242 F N 0.251 120.192 119.950 -0.015 0.000 2.678 242 F HA 0.453 4.993 4.527 0.021 0.000 0.305 242 F C 2.211 178.005 175.800 -0.011 0.000 1.090 242 F CA -0.132 57.895 58.000 0.045 0.000 1.272 242 F CB -0.183 38.901 39.000 0.141 0.000 1.060 242 F HN 0.057 nan 8.300 nan 0.000 0.576 243 A N 0.856 123.643 122.820 -0.055 0.000 1.873 243 A HA -0.286 4.047 4.320 0.021 0.000 0.218 243 A C 2.346 179.738 177.584 -0.320 0.000 1.193 243 A CA 2.218 53.977 52.037 -0.462 0.000 0.629 243 A CB -0.657 17.836 19.000 -0.845 0.000 0.826 243 A HN 0.344 nan 8.150 nan 0.000 0.447 244 K N -0.737 119.556 120.400 -0.177 0.000 2.026 244 K HA -0.209 4.124 4.320 0.021 0.000 0.208 244 K C 2.311 178.906 176.600 -0.007 0.000 1.048 244 K CA 1.761 57.991 56.287 -0.096 0.000 0.929 244 K CB -0.209 32.259 32.500 -0.054 0.000 0.713 244 K HN 0.652 nan 8.250 nan 0.000 0.439 245 Q N 0.163 119.995 119.800 0.053 0.000 2.079 245 Q HA -0.124 4.229 4.340 0.021 0.000 0.200 245 Q C 2.111 178.177 176.000 0.111 0.000 0.974 245 Q CA 1.186 57.048 55.803 0.099 0.000 0.840 245 Q CB 0.003 28.832 28.738 0.151 0.000 0.898 245 Q HN 0.300 nan 8.270 nan 0.000 0.430 246 I N 1.368 122.019 120.570 0.135 0.000 2.179 246 I HA -0.252 3.931 4.170 0.021 0.000 0.242 246 I C 1.574 177.773 176.117 0.137 0.000 1.088 246 I CA 1.464 62.848 61.300 0.140 0.000 1.357 246 I CB -0.979 37.154 38.000 0.221 0.000 1.051 246 I HN 0.224 nan 8.210 nan 0.000 0.409 247 D N 0.924 121.368 120.400 0.075 0.000 2.117 247 D HA -0.173 4.480 4.640 0.021 0.000 0.197 247 D C 2.212 178.654 176.300 0.237 0.000 0.987 247 D CA 1.176 55.189 54.000 0.021 0.000 0.829 247 D CB -0.147 40.400 40.800 -0.423 0.000 0.961 247 D HN 0.319 nan 8.370 nan 0.000 0.460 248 K N 0.431 120.934 120.400 0.173 0.000 2.147 248 K HA -0.017 4.316 4.320 0.021 0.000 0.205 248 K C 2.074 178.794 176.600 0.200 0.000 1.049 248 K CA 0.933 57.339 56.287 0.198 0.000 0.936 248 K CB -0.015 32.565 32.500 0.133 0.000 0.722 248 K HN 0.027 nan 8.250 nan 0.000 0.446 249 A N 1.539 124.487 122.820 0.213 0.000 1.902 249 A HA -0.151 4.181 4.320 0.021 0.000 0.217 249 A C 2.042 179.709 177.584 0.138 0.000 1.181 249 A CA 1.154 53.353 52.037 0.270 0.000 0.623 249 A CB -0.345 18.809 19.000 0.257 0.000 0.818 249 A HN 0.093 nan 8.150 nan 0.000 0.443 250 I N -2.712 117.962 120.570 0.173 0.000 2.202 250 I HA 0.036 4.218 4.170 0.021 0.000 0.242 250 I C 0.503 176.752 176.117 0.220 0.000 1.091 250 I CA 1.286 62.678 61.300 0.154 0.000 1.368 250 I CB -0.511 37.615 38.000 0.211 0.000 1.058 250 I HN 0.340 nan 8.210 nan 0.000 0.410 251 F N 2.302 122.353 119.950 0.168 0.000 2.588 251 F HA 0.399 4.941 4.527 0.024 0.000 0.318 251 F C -2.209 173.714 175.800 0.204 0.000 1.155 251 F CA -1.779 56.301 58.000 0.132 0.000 0.967 251 F CB 1.962 41.005 39.000 0.071 0.000 1.236 251 F HN -0.246 nan 8.300 nan 0.000 0.455 252 P HA 0.164 nan 4.420 nan 0.000 0.255 252 P C 1.006 178.072 177.300 -0.390 0.000 1.301 252 P CA 0.579 63.042 63.100 -1.063 0.000 0.817 252 P CB 0.324 31.463 31.700 -0.936 0.000 1.259 253 G N 2.284 110.990 108.800 -0.158 0.000 2.524 253 G HA2 -0.202 3.771 3.960 0.021 0.000 0.215 253 G HA3 -0.202 3.771 3.960 0.021 0.000 0.215 253 G C 1.300 175.947 174.900 -0.422 0.000 1.239 253 G CA 1.132 46.129 45.100 -0.171 0.000 0.798 253 G HN 0.446 nan 8.290 nan 0.000 0.557 254 I N -3.532 116.840 120.570 -0.329 0.000 4.403 254 I HA 0.448 4.630 4.170 0.021 0.000 0.331 254 I C 0.490 176.530 176.117 -0.128 0.000 1.327 254 I CA -0.235 60.871 61.300 -0.323 0.000 1.175 254 I CB 0.586 38.350 38.000 -0.394 0.000 1.165 254 I HN 0.057 nan 8.210 nan 0.000 0.413 255 Q N 0.759 120.548 119.800 -0.018 0.000 2.552 255 Q HA 0.655 5.007 4.340 0.021 0.000 0.289 255 Q C -0.098 176.075 176.000 0.287 0.000 1.097 255 Q CA -0.471 55.385 55.803 0.088 0.000 0.812 255 Q CB 2.391 31.092 28.738 -0.062 0.000 1.460 255 Q HN 0.251 nan 8.270 nan 0.000 0.452 256 G N -0.427 108.562 108.800 0.315 0.000 3.306 256 G HA2 0.449 4.422 3.960 0.021 0.000 0.202 256 G HA3 0.449 4.422 3.960 0.021 0.000 0.202 256 G C -0.215 174.795 174.900 0.184 0.000 1.673 256 G CA -0.112 45.231 45.100 0.405 0.000 0.776 256 G HN 0.582 nan 8.290 nan 0.000 0.740 257 G N 2.059 110.997 108.800 0.229 0.000 2.340 257 G HA2 0.470 4.443 3.960 0.021 0.000 0.245 257 G HA3 0.470 4.443 3.960 0.021 0.000 0.245 257 G C -2.051 172.840 174.900 -0.016 0.000 1.294 257 G CA -0.266 44.855 45.100 0.035 0.000 0.896 257 G HN 0.375 nan 8.290 nan 0.000 0.522 258 P HA 0.190 nan 4.420 nan 0.000 0.276 258 P C -0.099 177.176 177.300 -0.041 0.000 1.252 258 P CA -0.525 62.556 63.100 -0.032 0.000 0.802 258 P CB 1.260 32.886 31.700 -0.123 0.000 1.035 259 L N 2.422 123.637 121.223 -0.012 0.000 2.356 259 L HA 0.143 4.495 4.340 0.021 0.000 0.282 259 L C 1.788 178.541 176.870 -0.195 0.000 1.132 259 L CA -0.506 54.245 54.840 -0.147 0.000 0.923 259 L CB -0.128 41.764 42.059 -0.277 0.000 1.278 259 L HN 0.229 nan 8.230 nan 0.000 0.436 260 M N 1.474 121.047 119.600 -0.046 0.000 2.213 260 M HA -0.149 4.344 4.480 0.021 0.000 0.263 260 M C 2.399 178.693 176.300 -0.010 0.000 1.062 260 M CA 1.542 56.826 55.300 -0.026 0.000 1.105 260 M CB -1.091 31.505 32.600 -0.008 0.000 1.385 260 M HN 0.642 nan 8.290 nan 0.000 0.417 261 H N -0.711 118.313 119.070 -0.076 0.000 2.353 261 H HA 0.014 4.573 4.556 0.006 0.000 0.300 261 H C 2.100 177.387 175.328 -0.068 0.000 1.090 261 H CA 1.533 57.539 56.048 -0.069 0.000 1.327 261 H CB -1.451 28.269 29.762 -0.071 0.000 1.383 261 H HN 0.246 nan 8.280 nan 0.000 0.508 262 V N 1.774 121.375 119.914 -0.522 0.000 2.358 262 V HA -0.192 3.941 4.120 0.021 0.000 0.246 262 V C 3.023 178.995 176.094 -0.204 0.000 1.047 262 V CA 1.563 63.665 62.300 -0.330 0.000 1.035 262 V CB -0.610 30.999 31.823 -0.356 0.000 0.658 262 V HN 0.248 nan 8.190 nan 0.000 0.452 263 I N 0.646 121.111 120.570 -0.175 0.000 2.208 263 I HA -0.272 3.911 4.170 0.021 0.000 0.245 263 I C 2.696 178.734 176.117 -0.131 0.000 1.097 263 I CA 1.497 62.722 61.300 -0.125 0.000 1.363 263 I CB -0.595 37.360 38.000 -0.074 0.000 1.051 263 I HN 0.303 nan 8.210 nan 0.000 0.413 264 A N 0.835 123.597 122.820 -0.097 0.000 1.883 264 A HA -0.220 4.113 4.320 0.021 0.000 0.217 264 A C 2.558 180.067 177.584 -0.124 0.000 1.186 264 A CA 2.047 54.035 52.037 -0.081 0.000 0.624 264 A CB -0.908 18.072 19.000 -0.033 0.000 0.822 264 A HN 0.443 nan 8.150 nan 0.000 0.444 265 A N -0.401 122.340 122.820 -0.131 0.000 1.933 265 A HA -0.166 4.167 4.320 0.021 0.000 0.218 265 A C 2.097 179.527 177.584 -0.257 0.000 1.175 265 A CA 1.843 53.791 52.037 -0.148 0.000 0.628 265 A CB -0.420 18.512 19.000 -0.113 0.000 0.814 265 A HN 0.576 nan 8.150 nan 0.000 0.444 266 K N -0.288 119.901 120.400 -0.353 0.000 2.026 266 K HA -0.091 4.242 4.320 0.021 0.000 0.208 266 K C 2.370 178.350 176.600 -1.033 0.000 1.048 266 K CA 1.181 57.030 56.287 -0.731 0.000 0.929 266 K CB -0.393 31.736 32.500 -0.618 0.000 0.713 266 K HN 0.430 nan 8.250 nan 0.000 0.439 267 A N 1.180 123.681 122.820 -0.531 0.000 1.892 267 A HA -0.175 4.158 4.320 0.021 0.000 0.218 267 A C 2.415 179.874 177.584 -0.207 0.000 1.188 267 A CA 1.829 53.699 52.037 -0.277 0.000 0.631 267 A CB -0.869 18.069 19.000 -0.103 0.000 0.822 267 A HN 0.093 nan 8.150 nan 0.000 0.447 268 V N -0.249 119.548 119.914 -0.195 0.000 2.295 268 V HA -0.260 3.873 4.120 0.021 0.000 0.246 268 V C 3.066 179.087 176.094 -0.122 0.000 1.049 268 V CA 2.064 64.292 62.300 -0.119 0.000 1.024 268 V CB -1.357 30.410 31.823 -0.093 0.000 0.648 268 V HN 0.640 nan 8.190 nan 0.000 0.447 269 A N -0.488 122.213 122.820 -0.198 0.000 1.902 269 A HA -0.178 4.154 4.320 0.021 0.000 0.217 269 A C 2.146 179.710 177.584 -0.034 0.000 1.181 269 A CA 1.845 53.799 52.037 -0.138 0.000 0.623 269 A CB -0.757 18.148 19.000 -0.159 0.000 0.818 269 A HN 0.547 nan 8.150 nan 0.000 0.443 270 F N -0.028 119.855 119.950 -0.111 0.000 2.134 270 F HA -0.104 4.443 4.527 0.033 0.000 0.299 270 F C 2.739 178.444 175.800 -0.158 0.000 1.097 270 F CA 0.264 58.177 58.000 -0.144 0.000 1.264 270 F CB -0.574 38.378 39.000 -0.081 0.000 1.001 270 F HN 0.371 nan 8.300 nan 0.000 0.479 271 G N 0.282 109.121 108.800 0.065 0.000 2.440 271 G HA2 -0.247 3.726 3.960 0.021 0.000 0.218 271 G HA3 -0.247 3.726 3.960 0.021 0.000 0.218 271 G C 1.377 176.261 174.900 -0.025 0.000 1.154 271 G CA 0.917 46.023 45.100 0.008 0.000 0.767 271 G HN 0.347 nan 8.290 nan 0.000 0.552 272 E N 0.489 120.662 120.200 -0.045 0.000 2.077 272 E HA -0.027 4.336 4.350 0.021 0.000 0.193 272 E C 2.888 179.418 176.600 -0.118 0.000 0.989 272 E CA 0.762 57.136 56.400 -0.042 0.000 0.800 272 E CB -0.188 29.497 29.700 -0.026 0.000 0.746 272 E HN 0.421 nan 8.360 nan 0.000 0.452 273 A N 0.904 123.511 122.820 -0.356 0.000 2.015 273 A HA -0.096 4.236 4.320 0.021 0.000 0.219 273 A C 2.077 179.484 177.584 -0.294 0.000 1.163 273 A CA 0.780 52.339 52.037 -0.797 0.000 0.646 273 A CB -0.399 18.043 19.000 -0.930 0.000 0.806 273 A HN 0.138 nan 8.150 nan 0.000 0.448 274 L N -0.538 120.594 121.223 -0.151 0.000 2.376 274 L HA -0.074 4.279 4.340 0.021 0.000 0.219 274 L C 0.962 177.833 176.870 0.002 0.000 1.133 274 L CA 0.227 55.023 54.840 -0.074 0.000 0.816 274 L CB -0.262 41.762 42.059 -0.058 0.000 0.933 274 L HN 0.485 nan 8.230 nan 0.000 0.449 275 Q N -0.164 119.660 119.800 0.039 0.000 2.354 275 Q HA -0.025 4.328 4.340 0.021 0.000 0.244 275 Q C 0.454 176.529 176.000 0.126 0.000 0.969 275 Q CA -0.536 55.313 55.803 0.078 0.000 0.885 275 Q CB 0.929 29.717 28.738 0.084 0.000 1.241 275 Q HN 0.028 nan 8.270 nan 0.000 0.461 276 D N 1.500 121.957 120.400 0.095 0.000 2.149 276 D HA -0.188 4.464 4.640 0.021 0.000 0.198 276 D C 1.284 177.657 176.300 0.121 0.000 0.990 276 D CA 1.565 55.623 54.000 0.096 0.000 0.839 276 D CB -0.117 40.722 40.800 0.065 0.000 0.948 276 D HN 0.655 nan 8.370 nan 0.000 0.460 277 D N -0.114 120.361 120.400 0.126 0.000 2.219 277 D HA -0.189 4.464 4.640 0.021 0.000 0.205 277 D C 1.952 178.363 176.300 0.185 0.000 0.970 277 D CA 0.334 54.412 54.000 0.129 0.000 0.851 277 D CB -0.985 39.876 40.800 0.103 0.000 0.943 277 D HN 0.273 nan 8.370 nan 0.000 0.488 278 F N 1.155 121.165 119.950 0.100 0.000 2.186 278 F HA -0.024 4.515 4.527 0.020 0.000 0.299 278 F C 2.007 177.918 175.800 0.184 0.000 1.090 278 F CA 1.103 59.200 58.000 0.163 0.000 1.307 278 F CB 0.074 39.142 39.000 0.114 0.000 1.019 278 F HN -0.237 nan 8.300 nan 0.000 0.489 279 K N 0.666 121.198 120.400 0.222 0.000 2.057 279 K HA -0.100 4.233 4.320 0.021 0.000 0.207 279 K C 2.279 178.880 176.600 0.002 0.000 1.049 279 K CA 1.438 57.786 56.287 0.102 0.000 0.931 279 K CB -0.999 31.570 32.500 0.114 0.000 0.714 279 K HN 0.314 nan 8.250 nan 0.000 0.440 280 A N 0.013 122.853 122.820 0.034 0.000 1.902 280 A HA -0.214 4.119 4.320 0.021 0.000 0.217 280 A C 2.164 179.739 177.584 -0.014 0.000 1.181 280 A CA 1.661 53.709 52.037 0.018 0.000 0.623 280 A CB -0.921 18.109 19.000 0.050 0.000 0.818 280 A HN 0.449 nan 8.150 nan 0.000 0.443 281 Y N 0.845 121.060 120.300 -0.143 0.000 2.097 281 Y HA -0.173 4.392 4.550 0.026 0.000 0.282 281 Y C 2.594 178.344 175.900 -0.250 0.000 1.152 281 Y CA 1.592 59.570 58.100 -0.204 0.000 1.136 281 Y CB -0.834 37.447 38.460 -0.298 0.000 0.975 281 Y HN 0.284 nan 8.280 nan 0.000 0.498 282 A N 0.454 122.854 122.820 -0.700 0.000 1.940 282 A HA -0.232 4.101 4.320 0.021 0.000 0.219 282 A C 2.354 179.726 177.584 -0.352 0.000 1.176 282 A CA 1.979 53.620 52.037 -0.660 0.000 0.631 282 A CB -0.848 17.908 19.000 -0.407 0.000 0.814 282 A HN 0.590 nan 8.150 nan 0.000 0.446 283 K N -0.446 119.826 120.400 -0.212 0.000 2.057 283 K HA -0.121 4.212 4.320 0.021 0.000 0.206 283 K C 2.255 178.784 176.600 -0.118 0.000 1.050 283 K CA 1.215 57.435 56.287 -0.113 0.000 0.935 283 K CB -0.168 32.300 32.500 -0.054 0.000 0.715 283 K HN 0.438 nan 8.250 nan 0.000 0.439 284 R N 0.196 120.608 120.500 -0.147 0.000 2.096 284 R HA -0.098 4.255 4.340 0.021 0.000 0.235 284 R C 2.249 178.468 176.300 -0.135 0.000 1.127 284 R CA 1.295 57.333 56.100 -0.103 0.000 0.968 284 R CB -0.334 29.936 30.300 -0.049 0.000 0.861 284 R HN 0.072 nan 8.270 nan 0.000 0.440 285 V N 0.532 120.275 119.914 -0.285 0.000 2.255 285 V HA -0.238 3.895 4.120 0.021 0.000 0.247 285 V C 2.367 178.410 176.094 -0.086 0.000 1.051 285 V CA 1.771 63.935 62.300 -0.227 0.000 1.018 285 V CB -0.386 31.207 31.823 -0.383 0.000 0.641 285 V HN 0.117 nan 8.190 nan 0.000 0.445 286 V N 0.064 119.930 119.914 -0.080 0.000 2.307 286 V HA -0.224 3.909 4.120 0.021 0.000 0.245 286 V C 2.296 178.382 176.094 -0.013 0.000 1.045 286 V CA 2.106 64.396 62.300 -0.017 0.000 1.024 286 V CB -0.738 31.082 31.823 -0.004 0.000 0.651 286 V HN 0.535 nan 8.190 nan 0.000 0.449 287 D N 0.394 120.780 120.400 -0.023 0.000 2.104 287 D HA -0.160 4.493 4.640 0.021 0.000 0.194 287 D C 2.064 178.365 176.300 0.002 0.000 0.994 287 D CA 1.307 55.301 54.000 -0.009 0.000 0.830 287 D CB -0.439 40.355 40.800 -0.010 0.000 0.959 287 D HN 0.348 nan 8.370 nan 0.000 0.452 288 N N 0.466 119.167 118.700 0.003 0.000 2.120 288 N HA -0.086 4.667 4.740 0.021 0.000 0.188 288 N C 1.702 177.225 175.510 0.023 0.000 1.024 288 N CA 1.291 54.355 53.050 0.025 0.000 0.852 288 N CB -0.414 38.098 38.487 0.042 0.000 1.003 288 N HN 0.142 nan 8.380 nan 0.000 0.424 289 A N 1.291 124.117 122.820 0.011 0.000 1.902 289 A HA -0.135 4.198 4.320 0.021 0.000 0.217 289 A C 2.129 179.714 177.584 0.000 0.000 1.181 289 A CA 1.398 53.437 52.037 0.004 0.000 0.623 289 A CB -0.361 18.638 19.000 -0.001 0.000 0.818 289 A HN 0.251 nan 8.150 nan 0.000 0.443 290 K N -1.001 119.400 120.400 0.003 0.000 2.057 290 K HA -0.162 4.170 4.320 0.021 0.000 0.207 290 K C 2.349 178.954 176.600 0.010 0.000 1.049 290 K CA 1.531 57.820 56.287 0.003 0.000 0.931 290 K CB -0.142 32.359 32.500 0.003 0.000 0.714 290 K HN 0.312 nan 8.250 nan 0.000 0.440 291 R N 1.385 121.893 120.500 0.014 0.000 2.081 291 R HA -0.104 4.249 4.340 0.021 0.000 0.235 291 R C 2.052 178.367 176.300 0.024 0.000 1.131 291 R CA 1.100 57.211 56.100 0.019 0.000 0.960 291 R CB -0.740 29.573 30.300 0.022 0.000 0.856 291 R HN 0.105 nan 8.270 nan 0.000 0.436 292 L N 0.292 121.530 121.223 0.025 0.000 2.046 292 L HA 0.027 4.380 4.340 0.021 0.000 0.208 292 L C 2.101 178.982 176.870 0.020 0.000 1.077 292 L CA 2.201 57.056 54.840 0.025 0.000 0.747 292 L CB -1.151 40.920 42.059 0.021 0.000 0.896 292 L HN 0.285 nan 8.230 nan 0.000 0.432 293 A N -1.475 121.352 122.820 0.011 0.000 1.865 293 A HA -0.235 4.097 4.320 0.021 0.000 0.217 293 A C 2.407 180.011 177.584 0.033 0.000 1.191 293 A CA 2.277 54.322 52.037 0.013 0.000 0.623 293 A CB -1.097 17.904 19.000 0.002 0.000 0.826 293 A HN 0.523 nan 8.150 nan 0.000 0.444 294 S N -0.259 115.458 115.700 0.029 0.000 2.368 294 S HA -0.041 4.441 4.470 0.021 0.000 0.225 294 S C 2.309 176.936 174.600 0.046 0.000 1.030 294 S CA 1.236 59.456 58.200 0.033 0.000 0.999 294 S CB -0.511 62.703 63.200 0.023 0.000 0.844 294 S HN 0.818 nan 8.310 nan 0.000 0.459 295 A N 1.307 124.156 122.820 0.047 0.000 1.902 295 A HA 0.001 4.334 4.320 0.021 0.000 0.217 295 A C 2.117 179.761 177.584 0.099 0.000 1.181 295 A CA 1.117 53.190 52.037 0.059 0.000 0.623 295 A CB -0.693 18.337 19.000 0.050 0.000 0.818 295 A HN 0.448 nan 8.150 nan 0.000 0.443 296 L N -0.983 120.309 121.223 0.115 0.000 2.056 296 L HA -0.247 4.106 4.340 0.021 0.000 0.207 296 L C 2.886 179.920 176.870 0.273 0.000 1.078 296 L CA 1.534 56.508 54.840 0.225 0.000 0.749 296 L CB -0.536 41.588 42.059 0.108 0.000 0.901 296 L HN 0.477 nan 8.230 nan 0.000 0.433 297 Q N -0.422 119.469 119.800 0.152 0.000 2.124 297 Q HA -0.238 4.115 4.340 0.021 0.000 0.202 297 Q C 2.039 178.078 176.000 0.064 0.000 0.977 297 Q CA 1.612 57.479 55.803 0.106 0.000 0.850 297 Q CB -0.298 28.481 28.738 0.068 0.000 0.901 297 Q HN 0.501 nan 8.270 nan 0.000 0.429 298 N N 0.415 119.151 118.700 0.060 0.000 2.223 298 N HA -0.181 4.571 4.740 0.021 0.000 0.185 298 N C 1.082 176.602 175.510 0.016 0.000 1.016 298 N CA 0.824 53.894 53.050 0.033 0.000 0.863 298 N CB 0.230 38.738 38.487 0.034 0.000 0.983 298 N HN 0.208 nan 8.380 nan 0.000 0.429 299 E N -0.321 119.908 120.200 0.047 0.000 2.482 299 E HA 0.010 4.373 4.350 0.021 0.000 0.196 299 E C 1.098 177.561 176.600 -0.228 0.000 1.047 299 E CA 0.641 57.030 56.400 -0.019 0.000 0.869 299 E CB 0.005 29.790 29.700 0.141 0.000 0.836 299 E HN 0.596 nan 8.360 nan 0.000 0.520 300 G N 0.827 109.525 108.800 -0.169 0.000 2.163 300 G HA2 -0.232 3.740 3.960 0.021 0.000 0.213 300 G HA3 -0.232 3.740 3.960 0.021 0.000 0.213 300 G C -0.041 174.698 174.900 -0.268 0.000 0.991 300 G CA -0.346 44.616 45.100 -0.230 0.000 0.653 300 G HN 0.133 nan 8.290 nan 0.000 0.518 301 F N 1.862 121.816 119.950 0.007 0.000 2.399 301 F HA 0.557 5.097 4.527 0.022 0.000 0.342 301 F C 1.196 177.001 175.800 0.009 0.000 1.106 301 F CA 0.102 58.106 58.000 0.007 0.000 1.196 301 F CB 1.222 40.225 39.000 0.005 0.000 1.163 301 F HN -0.081 nan 8.300 nan 0.000 0.547 302 T N 4.837 119.521 114.554 0.215 0.000 2.806 302 T HA 0.525 4.888 4.350 0.021 0.000 0.290 302 T C -0.141 174.628 174.700 0.115 0.000 0.966 302 T CA -0.509 61.670 62.100 0.132 0.000 1.060 302 T CB 0.320 69.248 68.868 0.100 0.000 0.927 302 T HN 0.273 nan 8.240 nan 0.000 0.485 303 L N 3.098 124.373 121.223 0.087 0.000 2.317 303 L HA 0.493 4.846 4.340 0.021 0.000 0.281 303 L C 0.159 177.062 176.870 0.056 0.000 1.024 303 L CA -1.315 53.554 54.840 0.048 0.000 0.810 303 L CB 1.490 43.570 42.059 0.035 0.000 1.240 303 L HN 0.320 nan 8.230 nan 0.000 0.427 304 V N 2.827 122.739 119.914 -0.004 0.000 2.599 304 V HA -0.064 4.068 4.120 0.021 0.000 0.300 304 V C 1.168 177.324 176.094 0.104 0.000 1.034 304 V CA 1.244 63.518 62.300 -0.042 0.000 1.115 304 V CB 0.885 32.595 31.823 -0.189 0.000 0.934 304 V HN 1.177 nan 8.190 nan 0.000 0.485 305 S N 2.479 118.409 115.700 0.383 0.000 2.929 305 S HA -0.221 4.262 4.470 0.021 0.000 0.271 305 S C 1.365 176.025 174.600 0.100 0.000 1.295 305 S CA 1.221 59.551 58.200 0.217 0.000 1.277 305 S CB -1.927 61.325 63.200 0.085 0.000 1.557 305 S HN 2.839 nan 8.310 nan 0.000 0.666 306 G N -0.336 108.526 108.800 0.102 0.000 2.148 306 G HA2 0.320 4.293 3.960 0.021 0.000 0.254 306 G HA3 0.320 4.293 3.960 0.021 0.000 0.254 306 G C 0.984 175.902 174.900 0.029 0.000 0.981 306 G CA 0.624 45.758 45.100 0.057 0.000 0.670 306 G HN 2.621 nan 8.290 nan 0.000 0.528 307 G N -2.633 106.175 108.800 0.014 0.000 2.441 307 G HA2 0.653 4.626 3.960 0.021 0.000 0.222 307 G HA3 0.653 4.626 3.960 0.021 0.000 0.222 307 G C -0.572 174.308 174.900 -0.034 0.000 1.254 307 G CA 0.913 46.009 45.100 -0.005 0.000 0.959 307 G HN 1.839 nan 8.290 nan 0.000 0.474 308 T N -0.958 113.572 114.554 -0.039 0.000 2.932 308 T HA 0.564 4.927 4.350 0.021 0.000 0.318 308 T C -1.098 173.578 174.700 -0.039 0.000 1.265 308 T CA 0.082 62.147 62.100 -0.060 0.000 1.036 308 T CB 1.878 70.708 68.868 -0.064 0.000 1.209 308 T HN 0.299 nan 8.240 nan 0.000 0.484 309 D N 1.950 122.326 120.400 -0.040 0.000 2.407 309 D HA 0.186 4.839 4.640 0.021 0.000 0.208 309 D C 0.690 177.022 176.300 0.052 0.000 1.083 309 D CA 0.297 54.295 54.000 -0.003 0.000 0.844 309 D CB 0.504 41.295 40.800 -0.015 0.000 0.967 309 D HN 0.671 nan 8.370 nan 0.000 0.506 310 N N -0.707 118.028 118.700 0.059 0.000 3.567 310 N HA -0.018 4.734 4.740 0.021 0.000 0.347 310 N C 0.987 176.573 175.510 0.127 0.000 1.553 310 N CA -0.349 52.795 53.050 0.156 0.000 0.636 310 N CB -0.240 38.419 38.487 0.286 0.000 2.483 310 N HN -0.153 nan 8.380 nan 0.000 0.608 311 H N -0.967 118.122 119.070 0.032 0.000 2.551 311 H HA 0.310 4.879 4.556 0.022 0.000 0.266 311 H C 0.026 175.367 175.328 0.021 0.000 0.964 311 H CA -0.056 56.002 56.048 0.017 0.000 1.180 311 H CB -0.394 29.387 29.762 0.032 0.000 1.408 311 H HN 0.513 nan 8.280 nan 0.000 0.563 312 L N -0.010 120.913 121.223 -0.500 0.000 2.354 312 L HA 0.669 5.022 4.340 0.021 0.000 0.264 312 L C -1.142 175.594 176.870 -0.224 0.000 1.008 312 L CA -1.588 53.002 54.840 -0.416 0.000 0.819 312 L CB 2.289 43.985 42.059 -0.604 0.000 1.339 312 L HN 0.033 nan 8.230 nan 0.000 0.420 313 L N 0.311 121.440 121.223 -0.157 0.000 2.359 313 L HA 0.827 5.180 4.340 0.021 0.000 0.256 313 L C -1.658 175.151 176.870 -0.103 0.000 1.026 313 L CA -0.815 53.956 54.840 -0.114 0.000 0.828 313 L CB 2.001 44.011 42.059 -0.081 0.000 1.406 313 L HN 0.582 nan 8.230 nan 0.000 0.413 314 L N 2.359 123.530 121.223 -0.088 0.000 2.372 314 L HA 0.550 4.903 4.340 0.021 0.000 0.274 314 L C -0.686 176.141 176.870 -0.072 0.000 0.988 314 L CA -0.447 54.343 54.840 -0.082 0.000 0.833 314 L CB 2.058 44.067 42.059 -0.084 0.000 1.236 314 L HN 0.555 nan 8.230 nan 0.000 0.410 315 V N 2.913 122.779 119.914 -0.080 0.000 2.461 315 V HA 0.144 4.276 4.120 0.021 0.000 0.275 315 V C 0.168 176.243 176.094 -0.031 0.000 1.047 315 V CA -0.616 61.645 62.300 -0.064 0.000 0.955 315 V CB 1.560 33.292 31.823 -0.151 0.000 0.988 315 V HN 0.633 nan 8.190 nan 0.000 0.471 316 D N 4.601 125.005 120.400 0.006 0.000 2.365 316 D HA 0.223 4.876 4.640 0.021 0.000 0.237 316 D C 0.586 176.926 176.300 0.067 0.000 1.190 316 D CA -0.075 53.934 54.000 0.015 0.000 0.867 316 D CB 1.078 41.884 40.800 0.010 0.000 1.050 316 D HN 0.455 nan 8.370 nan 0.000 0.491 317 L N 3.576 124.834 121.223 0.058 0.000 2.591 317 L HA 0.187 4.540 4.340 0.021 0.000 0.228 317 L C 2.305 179.222 176.870 0.078 0.000 1.133 317 L CA -0.138 54.760 54.840 0.096 0.000 0.880 317 L CB -0.009 42.093 42.059 0.072 0.000 1.033 317 L HN 0.285 nan 8.230 nan 0.000 0.450 318 R N 0.677 121.211 120.500 0.057 0.000 2.103 318 R HA -0.172 4.181 4.340 0.021 0.000 0.242 318 R C -0.367 175.958 176.300 0.043 0.000 1.142 318 R CA 1.548 57.675 56.100 0.045 0.000 0.960 318 R CB -1.500 28.824 30.300 0.040 0.000 0.858 318 R HN 0.305 nan 8.270 nan 0.000 0.439 319 P HA -0.142 nan 4.420 nan 0.000 0.219 319 P C 0.557 177.868 177.300 0.019 0.000 1.146 319 P CA 1.280 64.397 63.100 0.028 0.000 0.808 319 P CB 0.129 31.845 31.700 0.026 0.000 0.779 320 Q N -1.234 118.591 119.800 0.041 0.000 2.360 320 Q HA 0.112 4.465 4.340 0.021 0.000 0.202 320 Q C 0.267 176.290 176.000 0.037 0.000 0.915 320 Q CA 0.111 55.936 55.803 0.036 0.000 0.943 320 Q CB -0.411 28.379 28.738 0.086 0.000 1.064 320 Q HN 0.153 nan 8.270 nan 0.000 0.511 321 Q N -0.289 119.532 119.800 0.035 0.000 2.457 321 Q HA -0.220 4.133 4.340 0.021 0.000 0.283 321 Q C -0.884 175.136 176.000 0.033 0.000 1.234 321 Q CA 0.713 56.534 55.803 0.029 0.000 0.877 321 Q CB -2.052 26.698 28.738 0.020 0.000 1.250 321 Q HN 0.398 nan 8.270 nan 0.000 0.481 322 L N 0.076 121.325 121.223 0.044 0.000 2.342 322 L HA 0.515 4.867 4.340 0.021 0.000 0.271 322 L C 0.969 177.860 176.870 0.034 0.000 1.008 322 L CA -0.673 54.192 54.840 0.042 0.000 0.818 322 L CB 1.852 43.947 42.059 0.060 0.000 1.296 322 L HN 0.090 nan 8.230 nan 0.000 0.427 323 T N -1.828 112.740 114.554 0.025 0.000 2.899 323 T HA 0.273 4.636 4.350 0.021 0.000 0.284 323 T C 1.222 175.929 174.700 0.012 0.000 1.004 323 T CA -0.099 62.011 62.100 0.016 0.000 1.043 323 T CB 1.663 70.538 68.868 0.012 0.000 1.013 323 T HN 0.700 nan 8.240 nan 0.000 0.518 324 G N 0.285 109.087 108.800 0.003 0.000 2.422 324 G HA2 -0.199 3.774 3.960 0.021 0.000 0.218 324 G HA3 -0.199 3.774 3.960 0.021 0.000 0.218 324 G C 1.365 176.262 174.900 -0.004 0.000 1.146 324 G CA 0.863 45.959 45.100 -0.006 0.000 0.769 324 G HN 0.847 nan 8.290 nan 0.000 0.547 325 K N -0.187 120.213 120.400 -0.001 0.000 2.026 325 K HA -0.105 4.227 4.320 0.021 0.000 0.208 325 K C 2.572 179.174 176.600 0.004 0.000 1.048 325 K CA 1.749 58.036 56.287 0.001 0.000 0.929 325 K CB -0.326 32.175 32.500 0.001 0.000 0.713 325 K HN 0.261 nan 8.250 nan 0.000 0.439 326 T N 0.704 115.262 114.554 0.008 0.000 2.708 326 T HA -0.127 4.236 4.350 0.021 0.000 0.266 326 T C 1.845 176.553 174.700 0.013 0.000 1.037 326 T CA 1.390 63.497 62.100 0.012 0.000 1.146 326 T CB -0.310 68.568 68.868 0.017 0.000 0.865 326 T HN 0.430 nan 8.240 nan 0.000 0.435 327 A N 1.323 124.149 122.820 0.011 0.000 1.877 327 A HA -0.148 4.185 4.320 0.021 0.000 0.216 327 A C 2.213 179.795 177.584 -0.003 0.000 1.186 327 A CA 1.994 54.034 52.037 0.006 0.000 0.620 327 A CB -0.693 18.304 19.000 -0.004 0.000 0.822 327 A HN 0.636 nan 8.150 nan 0.000 0.443 328 E N -0.023 120.173 120.200 -0.007 0.000 2.058 328 E HA -0.289 4.074 4.350 0.021 0.000 0.194 328 E C 2.087 178.687 176.600 -0.000 0.000 0.997 328 E CA 1.751 58.147 56.400 -0.007 0.000 0.801 328 E CB -0.173 29.523 29.700 -0.006 0.000 0.746 328 E HN 0.636 nan 8.360 nan 0.000 0.450 329 K N 0.208 120.610 120.400 0.003 0.000 2.002 329 K HA -0.141 4.192 4.320 0.021 0.000 0.209 329 K C 2.176 178.781 176.600 0.009 0.000 1.048 329 K CA 1.495 57.786 56.287 0.006 0.000 0.930 329 K CB -0.294 32.210 32.500 0.007 0.000 0.714 329 K HN 0.146 nan 8.250 nan 0.000 0.438 330 V N 1.368 121.288 119.914 0.011 0.000 2.427 330 V HA -0.169 3.964 4.120 0.021 0.000 0.248 330 V C 2.079 178.181 176.094 0.014 0.000 1.051 330 V CA 1.420 63.729 62.300 0.015 0.000 1.048 330 V CB -0.190 31.645 31.823 0.021 0.000 0.666 330 V HN 0.353 nan 8.190 nan 0.000 0.456 331 L N 0.158 121.387 121.223 0.010 0.000 2.083 331 L HA -0.181 4.172 4.340 0.021 0.000 0.209 331 L C 2.363 179.239 176.870 0.010 0.000 1.083 331 L CA 2.213 57.057 54.840 0.008 0.000 0.752 331 L CB -0.706 41.350 42.059 -0.005 0.000 0.899 331 L HN 0.465 nan 8.230 nan 0.000 0.433 332 D N 0.218 120.623 120.400 0.008 0.000 2.149 332 D HA -0.241 4.412 4.640 0.021 0.000 0.198 332 D C 1.974 178.281 176.300 0.012 0.000 0.990 332 D CA 1.314 55.320 54.000 0.010 0.000 0.839 332 D CB 0.102 40.907 40.800 0.008 0.000 0.948 332 D HN 0.318 nan 8.370 nan 0.000 0.460 333 E N -0.577 119.631 120.200 0.013 0.000 2.204 333 E HA -0.132 4.231 4.350 0.021 0.000 0.195 333 E C 1.984 178.593 176.600 0.016 0.000 0.990 333 E CA 1.214 57.622 56.400 0.014 0.000 0.821 333 E CB 0.126 29.835 29.700 0.014 0.000 0.750 333 E HN 0.472 nan 8.360 nan 0.000 0.477 334 V N -3.821 116.104 119.914 0.017 0.000 3.578 334 V HA 0.462 4.594 4.120 0.021 0.000 0.290 334 V C 1.063 177.170 176.094 0.022 0.000 1.376 334 V CA 0.422 62.734 62.300 0.020 0.000 1.083 334 V CB 0.360 32.197 31.823 0.023 0.000 0.911 334 V HN 0.225 nan 8.190 nan 0.000 0.433 335 G N 0.979 109.791 108.800 0.020 0.000 2.134 335 G HA2 -0.181 3.792 3.960 0.021 0.000 0.209 335 G HA3 -0.181 3.792 3.960 0.021 0.000 0.209 335 G C -0.222 174.693 174.900 0.025 0.000 0.993 335 G CA 0.156 45.270 45.100 0.022 0.000 0.669 335 G HN 0.600 nan 8.290 nan 0.000 0.519 336 I N 1.937 122.521 120.570 0.022 0.000 2.339 336 I HA 0.363 4.546 4.170 0.021 0.000 0.290 336 I C 0.100 176.223 176.117 0.011 0.000 0.994 336 I CA -0.590 60.722 61.300 0.020 0.000 1.191 336 I CB 1.806 39.817 38.000 0.018 0.000 1.343 336 I HN 0.024 nan 8.210 nan 0.000 0.458 337 T N 6.478 121.038 114.554 0.011 0.000 2.738 337 T HA 0.485 4.848 4.350 0.021 0.000 0.298 337 T C -0.010 174.688 174.700 -0.002 0.000 0.962 337 T CA -0.545 61.559 62.100 0.006 0.000 0.972 337 T CB 0.904 69.779 68.868 0.011 0.000 0.928 337 T HN 0.444 nan 8.240 nan 0.000 0.474 338 V N 1.421 121.330 119.914 -0.007 0.000 3.158 338 V HA 0.727 4.860 4.120 0.021 0.000 0.311 338 V C -0.933 175.156 176.094 -0.009 0.000 1.181 338 V CA -1.473 60.818 62.300 -0.015 0.000 1.054 338 V CB 2.127 33.930 31.823 -0.032 0.000 1.085 338 V HN 0.700 nan 8.190 nan 0.000 0.446 339 N N 1.044 119.739 118.700 -0.009 0.000 2.399 339 N HA 0.469 5.221 4.740 0.021 0.000 0.295 339 N C -0.907 174.594 175.510 -0.015 0.000 1.048 339 N CA -0.960 52.087 53.050 -0.005 0.000 0.886 339 N CB 1.590 40.081 38.487 0.007 0.000 1.185 339 N HN 0.890 nan 8.380 nan 0.000 0.487 340 K N 0.644 121.036 120.400 -0.013 0.000 2.469 340 K HA 0.128 4.461 4.320 0.021 0.000 0.274 340 K C -0.808 175.781 176.600 -0.017 0.000 0.983 340 K CA -0.058 56.220 56.287 -0.016 0.000 0.974 340 K CB 0.390 32.884 32.500 -0.011 0.000 0.913 340 K HN 0.541 nan 8.250 nan 0.000 0.493 341 N N 0.637 119.323 118.700 -0.023 0.000 2.452 341 N HA 0.082 4.834 4.740 0.021 0.000 0.277 341 N C -1.698 173.794 175.510 -0.030 0.000 1.078 341 N CA -0.593 52.441 53.050 -0.026 0.000 0.947 341 N CB 1.755 40.224 38.487 -0.031 0.000 1.655 341 N HN 0.790 nan 8.380 nan 0.000 0.490 342 T N 0.821 115.357 114.554 -0.029 0.000 2.940 342 T HA 0.313 4.676 4.350 0.021 0.000 0.309 342 T C 0.782 175.454 174.700 -0.046 0.000 1.056 342 T CA -0.399 61.683 62.100 -0.031 0.000 1.137 342 T CB -0.078 68.774 68.868 -0.027 0.000 0.976 342 T HN 0.433 nan 8.240 nan 0.000 0.547 343 I N -0.603 119.933 120.570 -0.057 0.000 2.793 343 I HA 0.640 4.823 4.170 0.021 0.000 0.313 343 I C -2.824 173.214 176.117 -0.131 0.000 0.998 343 I CA -3.698 57.540 61.300 -0.102 0.000 1.140 343 I CB 1.011 38.945 38.000 -0.111 0.000 1.327 343 I HN 0.312 nan 8.210 nan 0.000 0.491 344 P HA 0.039 nan 4.420 nan 0.000 0.264 344 P C -1.241 175.963 177.300 -0.160 0.000 1.193 344 P CA 0.686 63.516 63.100 -0.451 0.000 0.763 344 P CB -0.199 31.241 31.700 -0.433 0.000 0.810 345 Y N -0.674 119.578 120.300 -0.080 0.000 3.929 345 Y HA -0.260 4.303 4.550 0.022 0.000 0.225 345 Y C 0.804 176.714 175.900 0.017 0.000 1.200 345 Y CA 0.300 58.418 58.100 0.029 0.000 1.791 345 Y CB -2.402 36.075 38.460 0.029 0.000 1.561 345 Y HN 0.390 nan 8.280 nan 0.000 0.657 346 D N 2.167 122.603 120.400 0.060 0.000 2.487 346 D HA 0.021 4.674 4.640 0.021 0.000 0.243 346 D C -0.797 175.536 176.300 0.054 0.000 1.154 346 D CA -0.846 53.179 54.000 0.042 0.000 0.876 346 D CB 1.079 41.882 40.800 0.006 0.000 1.161 346 D HN 0.174 nan 8.370 nan 0.000 0.478 347 P HA 0.014 nan 4.420 nan 0.000 0.236 347 P C -0.034 177.284 177.300 0.029 0.000 1.177 347 P CA 0.455 63.583 63.100 0.046 0.000 0.773 347 P CB 0.617 32.343 31.700 0.043 0.000 0.878 348 E N 0.510 120.722 120.200 0.021 0.000 2.250 348 E HA 0.243 4.605 4.350 0.021 0.000 0.269 348 E C 0.439 177.042 176.600 0.006 0.000 1.018 348 E CA -0.441 55.966 56.400 0.012 0.000 0.873 348 E CB 1.292 30.997 29.700 0.009 0.000 1.134 348 E HN 0.068 nan 8.360 nan 0.000 0.403 349 S N 0.920 116.621 115.700 0.002 0.000 2.576 349 S HA 0.085 4.568 4.470 0.021 0.000 0.272 349 S C -1.837 172.757 174.600 -0.011 0.000 1.352 349 S CA -0.894 57.303 58.200 -0.005 0.000 1.021 349 S CB 0.610 63.807 63.200 -0.006 0.000 0.887 349 S HN 0.174 nan 8.310 nan 0.000 0.542 350 P HA 0.065 nan 4.420 nan 0.000 0.222 350 P C 1.421 178.709 177.300 -0.019 0.000 1.147 350 P CA 1.326 64.412 63.100 -0.024 0.000 0.790 350 P CB -0.410 31.269 31.700 -0.034 0.000 0.780 351 G N -1.315 107.475 108.800 -0.015 0.000 2.650 351 G HA2 -0.022 3.951 3.960 0.021 0.000 0.214 351 G HA3 -0.022 3.951 3.960 0.021 0.000 0.214 351 G C 1.200 176.095 174.900 -0.008 0.000 1.136 351 G CA 0.367 45.460 45.100 -0.012 0.000 0.789 351 G HN 0.194 nan 8.290 nan 0.000 0.536 352 V N -0.293 119.617 119.914 -0.006 0.000 3.001 352 V HA 0.236 4.368 4.120 0.021 0.000 0.228 352 V C 1.146 177.238 176.094 -0.003 0.000 1.204 352 V CA 1.345 63.643 62.300 -0.002 0.000 1.247 352 V CB -0.220 31.604 31.823 0.001 0.000 1.093 352 V HN 0.768 nan 8.190 nan 0.000 0.504 353 T N -0.644 113.908 114.554 -0.004 0.000 0.541 353 T HA -0.225 4.138 4.350 0.021 0.000 0.774 353 T C 0.173 174.872 174.700 -0.001 0.000 0.992 353 T CA 0.407 62.503 62.100 -0.006 0.000 4.077 353 T CB -1.435 67.425 68.868 -0.013 0.000 2.303 353 T HN 0.374 nan 8.240 nan 0.000 0.398 354 S N 1.120 116.818 115.700 -0.003 0.000 2.593 354 S HA 0.576 5.059 4.470 0.021 0.000 0.236 354 S C 0.797 175.394 174.600 -0.005 0.000 0.991 354 S CA -0.047 58.155 58.200 0.003 0.000 0.963 354 S CB 0.630 63.835 63.200 0.009 0.000 0.865 354 S HN 1.236 nan 8.310 nan 0.000 0.488 355 G N 1.569 110.359 108.800 -0.017 0.000 2.672 355 G HA2 0.730 4.703 3.960 0.021 0.000 0.292 355 G HA3 0.730 4.703 3.960 0.021 0.000 0.292 355 G C -1.218 173.660 174.900 -0.037 0.000 1.375 355 G CA -0.915 44.167 45.100 -0.031 0.000 0.890 355 G HN 0.313 nan 8.290 nan 0.000 0.476 356 I N -1.896 118.641 120.570 -0.055 0.000 2.545 356 I HA 0.755 4.937 4.170 0.021 0.000 0.292 356 I C -0.440 175.636 176.117 -0.068 0.000 1.040 356 I CA -1.217 60.047 61.300 -0.060 0.000 1.068 356 I CB 2.514 40.469 38.000 -0.074 0.000 1.251 356 I HN 0.450 nan 8.210 nan 0.000 0.424 357 R N 5.812 126.280 120.500 -0.053 0.000 2.346 357 R HA 0.773 5.126 4.340 0.021 0.000 0.311 357 R C -1.592 174.678 176.300 -0.050 0.000 0.983 357 R CA -0.538 55.528 56.100 -0.056 0.000 0.880 357 R CB 1.340 31.616 30.300 -0.040 0.000 1.100 357 R HN 0.822 nan 8.270 nan 0.000 0.453 358 I N 2.543 123.074 120.570 -0.064 0.000 2.582 358 I HA 0.472 4.655 4.170 0.021 0.000 0.292 358 I C -0.046 176.038 176.117 -0.056 0.000 1.066 358 I CA -0.767 60.501 61.300 -0.053 0.000 1.053 358 I CB 2.514 40.474 38.000 -0.066 0.000 1.241 358 I HN 0.776 nan 8.210 nan 0.000 0.421 359 G N 1.239 110.027 108.800 -0.019 0.000 2.574 359 G HA2 0.504 4.477 3.960 0.021 0.000 0.299 359 G HA3 0.504 4.477 3.960 0.021 0.000 0.299 359 G C 0.100 175.020 174.900 0.033 0.000 1.298 359 G CA -0.267 44.836 45.100 0.004 0.000 0.952 359 G HN 0.590 nan 8.290 nan 0.000 0.477 360 T N -2.051 112.536 114.554 0.056 0.000 3.054 360 T HA 0.361 4.723 4.350 0.021 0.000 0.255 360 T C 2.203 176.938 174.700 0.059 0.000 1.035 360 T CA 1.226 63.355 62.100 0.049 0.000 0.941 360 T CB 0.599 69.492 68.868 0.042 0.000 1.026 360 T HN 0.748 nan 8.240 nan 0.000 0.533 361 A N 2.064 124.937 122.820 0.089 0.000 1.892 361 A HA 0.171 4.504 4.320 0.021 0.000 0.218 361 A C 2.721 180.392 177.584 0.145 0.000 1.188 361 A CA 2.038 54.143 52.037 0.114 0.000 0.631 361 A CB -1.415 17.652 19.000 0.112 0.000 0.822 361 A HN 0.746 nan 8.150 nan 0.000 0.447 362 A N -0.258 122.573 122.820 0.018 0.000 1.855 362 A HA 0.032 4.364 4.320 0.021 0.000 0.215 362 A C 2.345 179.994 177.584 0.109 0.000 1.191 362 A CA 2.287 54.285 52.037 -0.065 0.000 0.613 362 A CB -1.326 17.475 19.000 -0.332 0.000 0.829 362 A HN 1.168 nan 8.150 nan 0.000 0.442 363 V N -2.339 117.560 119.914 -0.026 0.000 2.490 363 V HA -0.179 3.954 4.120 0.021 0.000 0.250 363 V C 2.151 178.198 176.094 -0.080 0.000 1.061 363 V CA 2.668 64.805 62.300 -0.272 0.000 1.064 363 V CB -1.903 29.681 31.823 -0.398 0.000 0.670 363 V HN 0.426 nan 8.190 nan 0.000 0.461 364 T N 0.489 115.108 114.554 0.107 0.000 2.777 364 T HA -0.150 4.212 4.350 0.021 0.000 0.266 364 T C 1.957 176.848 174.700 0.318 0.000 1.040 364 T CA 2.198 64.428 62.100 0.216 0.000 1.141 364 T CB -0.645 68.308 68.868 0.142 0.000 0.868 364 T HN 0.640 nan 8.240 nan 0.000 0.444 365 T N 2.387 117.155 114.554 0.356 0.000 2.759 365 T HA -0.151 4.212 4.350 0.021 0.000 0.269 365 T C 1.901 176.683 174.700 0.136 0.000 1.042 365 T CA 1.337 63.551 62.100 0.191 0.000 1.140 365 T CB -0.248 68.718 68.868 0.162 0.000 0.864 365 T HN 0.585 nan 8.240 nan 0.000 0.455 366 R N 0.990 121.563 120.500 0.120 0.000 2.313 366 R HA 0.291 4.644 4.340 0.021 0.000 0.199 366 R C 1.463 177.856 176.300 0.155 0.000 0.958 366 R CA 0.763 56.886 56.100 0.039 0.000 1.047 366 R CB -0.144 30.083 30.300 -0.121 0.000 0.955 366 R HN 0.363 nan 8.270 nan 0.000 0.481 367 G N 0.297 109.222 108.800 0.209 0.000 2.159 367 G HA2 -0.249 3.724 3.960 0.021 0.000 0.227 367 G HA3 -0.249 3.724 3.960 0.021 0.000 0.227 367 G C -0.022 175.087 174.900 0.348 0.000 0.986 367 G CA -0.386 44.859 45.100 0.242 0.000 0.651 367 G HN 0.315 nan 8.290 nan 0.000 0.523 368 F N 1.058 121.050 119.950 0.070 0.000 2.518 368 F HA 0.427 4.968 4.527 0.024 0.000 0.359 368 F C 1.511 177.339 175.800 0.047 0.000 1.118 368 F CA 0.318 58.349 58.000 0.052 0.000 1.287 368 F CB 0.957 39.990 39.000 0.055 0.000 1.132 368 F HN 0.227 nan 8.300 nan 0.000 0.587 369 G N 2.226 111.113 108.800 0.145 0.000 3.217 369 G HA2 0.407 4.380 3.960 0.021 0.000 0.213 369 G HA3 0.407 4.380 3.960 0.021 0.000 0.213 369 G C 0.533 175.465 174.900 0.053 0.000 1.294 369 G CA -0.812 44.339 45.100 0.085 0.000 0.987 369 G HN 0.571 nan 8.290 nan 0.000 0.584 370 L N -0.052 121.189 121.223 0.030 0.000 2.046 370 L HA -0.059 4.293 4.340 0.021 0.000 0.208 370 L C 2.789 179.662 176.870 0.005 0.000 1.077 370 L CA 1.106 55.958 54.840 0.021 0.000 0.747 370 L CB -0.327 41.740 42.059 0.015 0.000 0.896 370 L HN 0.383 nan 8.230 nan 0.000 0.432 371 E N 0.446 120.636 120.200 -0.016 0.000 2.110 371 E HA -0.217 4.146 4.350 0.021 0.000 0.193 371 E C 2.094 178.659 176.600 -0.059 0.000 0.988 371 E CA 1.219 57.598 56.400 -0.035 0.000 0.804 371 E CB -0.132 29.539 29.700 -0.048 0.000 0.745 371 E HN 0.498 nan 8.360 nan 0.000 0.458 372 E N 0.029 120.171 120.200 -0.096 0.000 2.106 372 E HA -0.084 4.279 4.350 0.021 0.000 0.192 372 E C 1.967 178.560 176.600 -0.012 0.000 0.984 372 E CA 0.707 57.009 56.400 -0.163 0.000 0.806 372 E CB -0.120 29.333 29.700 -0.412 0.000 0.750 372 E HN 0.130 nan 8.360 nan 0.000 0.458 373 M N 0.784 120.409 119.600 0.042 0.000 2.086 373 M HA -0.141 4.352 4.480 0.021 0.000 0.261 373 M C 1.376 177.701 176.300 0.042 0.000 1.067 373 M CA 1.408 56.748 55.300 0.066 0.000 1.116 373 M CB -0.959 31.677 32.600 0.060 0.000 1.348 373 M HN 0.037 nan 8.290 nan 0.000 0.407 374 D N 0.233 120.646 120.400 0.023 0.000 2.116 374 D HA -0.200 4.453 4.640 0.021 0.000 0.193 374 D C 2.000 178.313 176.300 0.022 0.000 0.998 374 D CA 1.522 55.535 54.000 0.021 0.000 0.836 374 D CB -0.239 40.566 40.800 0.009 0.000 0.951 374 D HN 0.395 nan 8.370 nan 0.000 0.449 375 E N 0.466 120.669 120.200 0.005 0.000 2.072 375 E HA -0.076 4.287 4.350 0.021 0.000 0.191 375 E C 2.146 178.762 176.600 0.028 0.000 0.985 375 E CA 0.617 57.019 56.400 0.003 0.000 0.801 375 E CB -0.345 29.335 29.700 -0.033 0.000 0.750 375 E HN 0.289 nan 8.360 nan 0.000 0.452 376 I N 0.559 121.156 120.570 0.045 0.000 2.163 376 I HA -0.311 3.872 4.170 0.021 0.000 0.243 376 I C 2.412 178.559 176.117 0.050 0.000 1.085 376 I CA 1.215 62.555 61.300 0.066 0.000 1.347 376 I CB -0.502 37.558 38.000 0.101 0.000 1.044 376 I HN 0.224 nan 8.210 nan 0.000 0.408 377 A N 0.743 123.594 122.820 0.051 0.000 1.908 377 A HA -0.204 4.129 4.320 0.021 0.000 0.218 377 A C 2.553 180.200 177.584 0.105 0.000 1.181 377 A CA 2.016 54.094 52.037 0.068 0.000 0.627 377 A CB -0.911 18.135 19.000 0.076 0.000 0.818 377 A HN 0.453 nan 8.150 nan 0.000 0.445 378 A N -0.074 122.793 122.820 0.079 0.000 1.908 378 A HA -0.112 4.221 4.320 0.021 0.000 0.218 378 A C 2.129 179.760 177.584 0.078 0.000 1.181 378 A CA 1.622 53.704 52.037 0.075 0.000 0.627 378 A CB -0.644 18.383 19.000 0.045 0.000 0.818 378 A HN 0.516 nan 8.150 nan 0.000 0.445 379 I N -0.406 120.201 120.570 0.062 0.000 2.226 379 I HA -0.254 3.929 4.170 0.021 0.000 0.245 379 I C 2.294 178.454 176.117 0.071 0.000 1.100 379 I CA 1.296 62.630 61.300 0.057 0.000 1.374 379 I CB -0.351 37.676 38.000 0.045 0.000 1.057 379 I HN 0.299 nan 8.210 nan 0.000 0.413 380 I N 0.774 121.384 120.570 0.068 0.000 2.208 380 I HA -0.239 3.944 4.170 0.021 0.000 0.245 380 I C 2.703 178.940 176.117 0.199 0.000 1.097 380 I CA 1.686 63.018 61.300 0.054 0.000 1.363 380 I CB -0.958 36.996 38.000 -0.076 0.000 1.051 380 I HN 0.283 nan 8.210 nan 0.000 0.413 381 G N 1.164 110.153 108.800 0.316 0.000 2.459 381 G HA2 -0.297 3.676 3.960 0.021 0.000 0.217 381 G HA3 -0.297 3.676 3.960 0.021 0.000 0.217 381 G C 1.652 176.657 174.900 0.174 0.000 1.183 381 G CA 0.932 46.246 45.100 0.356 0.000 0.776 381 G HN 0.292 nan 8.290 nan 0.000 0.552 382 L N 0.734 122.025 121.223 0.113 0.000 2.013 382 L HA -0.080 4.273 4.340 0.021 0.000 0.212 382 L C 2.896 179.809 176.870 0.071 0.000 1.073 382 L CA 1.696 56.578 54.840 0.070 0.000 0.753 382 L CB -0.577 41.513 42.059 0.052 0.000 0.890 382 L HN 0.100 nan 8.230 nan 0.000 0.432 383 V N -0.365 119.599 119.914 0.083 0.000 2.244 383 V HA -0.275 3.858 4.120 0.021 0.000 0.244 383 V C 2.482 178.628 176.094 0.086 0.000 1.042 383 V CA 2.058 64.400 62.300 0.070 0.000 1.006 383 V CB -0.544 31.313 31.823 0.056 0.000 0.641 383 V HN 0.446 nan 8.190 nan 0.000 0.446 384 L N -0.589 120.718 121.223 0.141 0.000 2.291 384 L HA -0.086 4.267 4.340 0.021 0.000 0.214 384 L C 2.222 179.168 176.870 0.127 0.000 1.120 384 L CA 1.228 56.167 54.840 0.165 0.000 0.799 384 L CB -0.486 41.749 42.059 0.293 0.000 0.925 384 L HN 0.312 nan 8.230 nan 0.000 0.446 385 K N 0.192 120.649 120.400 0.095 0.000 2.426 385 K HA 0.051 4.384 4.320 0.021 0.000 0.193 385 K C -0.029 176.587 176.600 0.027 0.000 1.028 385 K CA 0.324 56.631 56.287 0.033 0.000 1.047 385 K CB 0.185 32.682 32.500 -0.005 0.000 0.821 385 K HN 0.298 nan 8.250 nan 0.000 0.513 386 N N -0.125 118.598 118.700 0.038 0.000 2.628 386 N HA -0.024 4.728 4.740 0.021 0.000 0.299 386 N C 0.528 176.056 175.510 0.029 0.000 1.834 386 N CA -0.094 52.972 53.050 0.028 0.000 0.871 386 N CB 1.411 39.913 38.487 0.025 0.000 1.377 386 N HN -0.104 nan 8.380 nan 0.000 0.493 387 V N -2.595 117.338 119.914 0.032 0.000 2.720 387 V HA 0.043 4.175 4.120 0.021 0.000 0.256 387 V C 1.657 177.764 176.094 0.022 0.000 1.082 387 V CA 2.014 64.332 62.300 0.030 0.000 1.101 387 V CB -0.585 31.258 31.823 0.032 0.000 0.693 387 V HN 0.328 nan 8.190 nan 0.000 0.479 388 G N -0.270 108.541 108.800 0.019 0.000 3.189 388 G HA2 0.182 4.154 3.960 0.021 0.000 0.225 388 G HA3 0.182 4.154 3.960 0.021 0.000 0.225 388 G C 0.608 175.516 174.900 0.013 0.000 1.159 388 G CA 0.644 45.753 45.100 0.015 0.000 0.763 388 G HN 0.582 nan 8.290 nan 0.000 0.549 389 S N 0.412 116.121 115.700 0.015 0.000 2.461 389 S HA 0.315 4.798 4.470 0.021 0.000 0.322 389 S C 1.078 175.687 174.600 0.014 0.000 1.063 389 S CA -0.573 57.635 58.200 0.013 0.000 1.120 389 S CB 0.832 64.040 63.200 0.013 0.000 0.968 389 S HN 0.163 nan 8.310 nan 0.000 0.467 390 E N 3.474 123.681 120.200 0.012 0.000 2.153 390 E HA -0.203 4.160 4.350 0.021 0.000 0.194 390 E C 2.105 178.712 176.600 0.012 0.000 0.988 390 E CA 1.279 57.686 56.400 0.012 0.000 0.811 390 E CB -0.063 29.643 29.700 0.011 0.000 0.746 390 E HN 0.964 nan 8.360 nan 0.000 0.466 391 Q N 0.261 120.068 119.800 0.011 0.000 2.079 391 Q HA -0.022 4.331 4.340 0.021 0.000 0.200 391 Q C 2.175 178.183 176.000 0.013 0.000 0.974 391 Q CA 1.489 57.299 55.803 0.011 0.000 0.840 391 Q CB -0.401 28.342 28.738 0.009 0.000 0.898 391 Q HN 0.134 nan 8.270 nan 0.000 0.430 392 A N 2.073 124.902 122.820 0.015 0.000 1.883 392 A HA -0.119 4.213 4.320 0.021 0.000 0.217 392 A C 2.279 179.876 177.584 0.021 0.000 1.186 392 A CA 1.416 53.464 52.037 0.018 0.000 0.624 392 A CB -0.771 18.241 19.000 0.020 0.000 0.822 392 A HN 0.375 nan 8.150 nan 0.000 0.444 393 L N -0.995 120.240 121.223 0.020 0.000 2.083 393 L HA -0.181 4.172 4.340 0.021 0.000 0.209 393 L C 2.646 179.528 176.870 0.019 0.000 1.083 393 L CA 1.704 56.557 54.840 0.021 0.000 0.752 393 L CB -0.545 41.526 42.059 0.019 0.000 0.899 393 L HN 0.467 nan 8.230 nan 0.000 0.433 394 E N 0.793 121.003 120.200 0.016 0.000 2.072 394 E HA -0.263 4.099 4.350 0.021 0.000 0.191 394 E C 2.010 178.619 176.600 0.015 0.000 0.985 394 E CA 1.460 57.869 56.400 0.015 0.000 0.801 394 E CB -0.018 29.689 29.700 0.012 0.000 0.750 394 E HN 0.424 nan 8.360 nan 0.000 0.452 395 E N -0.321 119.888 120.200 0.015 0.000 2.051 395 E HA -0.234 4.129 4.350 0.021 0.000 0.192 395 E C 1.964 178.575 176.600 0.018 0.000 0.991 395 E CA 1.190 57.599 56.400 0.015 0.000 0.799 395 E CB -0.291 29.418 29.700 0.015 0.000 0.748 395 E HN 0.320 nan 8.360 nan 0.000 0.449 396 A N 1.497 124.330 122.820 0.022 0.000 1.892 396 A HA -0.255 4.078 4.320 0.021 0.000 0.218 396 A C 2.237 179.836 177.584 0.024 0.000 1.188 396 A CA 1.849 53.901 52.037 0.025 0.000 0.631 396 A CB -0.713 18.305 19.000 0.029 0.000 0.822 396 A HN 0.258 nan 8.150 nan 0.000 0.447 397 R N -0.649 119.864 120.500 0.021 0.000 2.096 397 R HA -0.217 4.136 4.340 0.021 0.000 0.240 397 R C 2.504 178.815 176.300 0.019 0.000 1.139 397 R CA 2.115 58.227 56.100 0.020 0.000 0.952 397 R CB -0.299 30.012 30.300 0.018 0.000 0.854 397 R HN 0.745 nan 8.270 nan 0.000 0.436 398 Q N -0.681 119.129 119.800 0.017 0.000 2.119 398 Q HA -0.148 4.205 4.340 0.021 0.000 0.201 398 Q C 2.175 178.183 176.000 0.013 0.000 0.972 398 Q CA 1.399 57.211 55.803 0.014 0.000 0.847 398 Q CB 0.005 28.750 28.738 0.012 0.000 0.903 398 Q HN 0.320 nan 8.270 nan 0.000 0.433 399 R N -0.164 120.345 120.500 0.014 0.000 2.115 399 R HA -0.070 4.282 4.340 0.021 0.000 0.230 399 R C 2.301 178.611 176.300 0.017 0.000 1.111 399 R CA 0.935 57.041 56.100 0.011 0.000 0.976 399 R CB -0.192 30.116 30.300 0.013 0.000 0.870 399 R HN 0.066 nan 8.270 nan 0.000 0.445 400 V N 1.038 120.968 119.914 0.027 0.000 2.295 400 V HA -0.248 3.885 4.120 0.021 0.000 0.246 400 V C 2.429 178.544 176.094 0.035 0.000 1.049 400 V CA 2.032 64.357 62.300 0.041 0.000 1.024 400 V CB -0.701 31.147 31.823 0.041 0.000 0.648 400 V HN 0.408 nan 8.190 nan 0.000 0.447 401 A N 0.004 122.838 122.820 0.023 0.000 1.940 401 A HA -0.157 4.176 4.320 0.021 0.000 0.219 401 A C 2.421 180.014 177.584 0.015 0.000 1.176 401 A CA 2.144 54.193 52.037 0.018 0.000 0.631 401 A CB -0.798 18.215 19.000 0.020 0.000 0.814 401 A HN 0.594 nan 8.150 nan 0.000 0.446 402 A N -0.479 122.346 122.820 0.008 0.000 1.940 402 A HA -0.052 4.281 4.320 0.021 0.000 0.219 402 A C 2.167 179.738 177.584 -0.021 0.000 1.176 402 A CA 1.535 53.569 52.037 -0.005 0.000 0.631 402 A CB -0.513 18.480 19.000 -0.011 0.000 0.814 402 A HN 0.486 nan 8.150 nan 0.000 0.446 403 L N -0.468 120.744 121.223 -0.018 0.000 2.109 403 L HA -0.105 4.248 4.340 0.021 0.000 0.207 403 L C 2.772 179.671 176.870 0.049 0.000 1.086 403 L CA 1.720 56.527 54.840 -0.055 0.000 0.760 403 L CB -0.430 41.618 42.059 -0.018 0.000 0.910 403 L HN 0.632 nan 8.230 nan 0.000 0.437 404 T N -4.084 110.514 114.554 0.073 0.000 3.100 404 T HA 0.043 4.406 4.350 0.021 0.000 0.253 404 T C 0.467 175.134 174.700 -0.056 0.000 1.118 404 T CA 0.150 62.249 62.100 -0.001 0.000 1.058 404 T CB -0.010 68.779 68.868 -0.132 0.000 0.953 404 T HN 0.517 nan 8.240 nan 0.000 0.515 405 D N 0.000 120.411 120.400 0.018 0.000 6.856 405 D HA 0.000 4.653 4.640 0.021 0.000 0.175 405 D CA 0.000 54.036 54.000 0.060 0.000 0.868 405 D CB 0.000 40.857 40.800 0.096 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683