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 2c5b_1_C DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.298 176.300 -0.003 0.000 0.893 8 R CA 0.000 56.102 56.100 0.003 0.000 0.921 8 R CB 0.000 30.305 30.300 0.009 0.000 0.687 9 P HA 0.242 nan 4.420 nan 0.000 0.271 9 P C -0.421 176.854 177.300 -0.043 0.000 1.220 9 P CA -0.153 62.924 63.100 -0.037 0.000 0.768 9 P CB 0.790 32.460 31.700 -0.051 0.000 0.848 10 I N 3.609 124.143 120.570 -0.059 0.000 2.378 10 I HA 0.348 4.521 4.170 0.004 0.000 0.291 10 I C 0.100 176.108 176.117 -0.182 0.000 0.992 10 I CA -0.640 60.617 61.300 -0.071 0.000 1.154 10 I CB 1.213 39.225 38.000 0.020 0.000 1.315 10 I HN 0.140 nan 8.210 nan 0.000 0.448 11 I N 5.970 126.433 120.570 -0.178 0.000 2.312 11 I HA 0.437 4.609 4.170 0.004 0.000 0.290 11 I C 0.307 176.313 176.117 -0.185 0.000 1.008 11 I CA -0.433 60.730 61.300 -0.227 0.000 1.226 11 I CB 1.459 39.322 38.000 -0.230 0.000 1.371 11 I HN 0.584 nan 8.210 nan 0.000 0.468 12 A N 7.385 130.014 122.820 -0.319 0.000 2.252 12 A HA 0.541 4.864 4.320 0.004 0.000 0.309 12 A C -0.938 176.692 177.584 0.078 0.000 1.285 12 A CA -0.234 51.684 52.037 -0.198 0.000 0.900 12 A CB 0.309 18.969 19.000 -0.567 0.000 1.157 12 A HN 0.526 nan 8.150 nan 0.000 0.536 13 F N 4.641 124.577 119.950 -0.023 0.000 2.402 13 F HA 0.596 5.125 4.527 0.004 0.000 0.355 13 F C -0.468 175.325 175.800 -0.012 0.000 1.123 13 F CA -1.759 56.268 58.000 0.044 0.000 1.021 13 F CB 1.705 40.775 39.000 0.116 0.000 1.160 13 F HN 0.478 nan 8.300 nan 0.000 0.451 14 M N 7.005 126.652 119.600 0.078 0.000 2.134 14 M HA 0.396 4.878 4.480 0.004 0.000 0.310 14 M C -1.215 175.004 176.300 -0.134 0.000 0.966 14 M CA -0.005 55.178 55.300 -0.194 0.000 0.922 14 M CB 1.028 33.639 32.600 0.019 0.000 1.537 14 M HN 0.709 nan 8.290 nan 0.000 0.424 15 S N 2.967 118.510 115.700 -0.263 0.000 2.745 15 S HA 0.707 5.179 4.470 0.004 0.000 0.306 15 S C -0.363 174.254 174.600 0.028 0.000 1.137 15 S CA -0.526 57.671 58.200 -0.005 0.000 0.900 15 S CB 1.863 65.052 63.200 -0.017 0.000 1.176 15 S HN 0.664 nan 8.310 nan 0.000 0.520 16 D N 0.077 120.501 120.400 0.040 0.000 2.643 16 D HA 0.211 4.854 4.640 0.004 0.000 0.244 16 D C 0.908 177.173 176.300 -0.058 0.000 1.257 16 D CA -0.327 53.651 54.000 -0.038 0.000 0.831 16 D CB -0.479 40.256 40.800 -0.108 0.000 1.043 16 D HN 0.461 nan 8.370 nan 0.000 0.488 17 L N 0.058 121.275 121.223 -0.010 0.000 2.341 17 L HA 0.260 4.602 4.340 0.004 0.000 0.214 17 L C 1.342 178.165 176.870 -0.077 0.000 1.115 17 L CA 0.600 55.415 54.840 -0.043 0.000 0.820 17 L CB -0.517 41.544 42.059 0.003 0.000 0.944 17 L HN 0.365 nan 8.230 nan 0.000 0.452 18 G N 0.469 109.233 108.800 -0.060 0.000 2.846 18 G HA2 -0.276 3.687 3.960 0.004 0.000 0.660 18 G HA3 -0.276 3.687 3.960 0.004 0.000 0.660 18 G C 0.312 175.166 174.900 -0.077 0.000 1.464 18 G CA -0.084 44.978 45.100 -0.063 0.000 0.891 18 G HN 0.252 nan 8.290 nan 0.000 0.552 19 T N -3.267 111.251 114.554 -0.061 0.000 3.266 19 T HA 0.453 4.806 4.350 0.004 0.000 0.278 19 T C 1.647 176.317 174.700 -0.049 0.000 1.010 19 T CA 1.102 63.166 62.100 -0.061 0.000 0.909 19 T CB 0.056 68.902 68.868 -0.037 0.000 1.122 19 T HN 1.444 nan 8.240 nan 0.000 0.536 20 T N -0.857 113.667 114.554 -0.051 0.000 3.051 20 T HA 0.165 4.518 4.350 0.004 0.000 0.255 20 T C 0.566 175.246 174.700 -0.034 0.000 1.085 20 T CA 0.490 62.564 62.100 -0.043 0.000 1.109 20 T CB -0.059 68.781 68.868 -0.048 0.000 0.921 20 T HN 0.658 nan 8.240 nan 0.000 0.488 21 D N 1.073 121.454 120.400 -0.033 0.000 2.904 21 D HA 0.153 4.796 4.640 0.004 0.000 0.290 21 D C -0.399 175.898 176.300 -0.005 0.000 1.180 21 D CA -0.539 53.450 54.000 -0.018 0.000 1.065 21 D CB 0.234 41.022 40.800 -0.020 0.000 1.386 21 D HN 0.077 nan 8.370 nan 0.000 0.599 22 D N -0.885 119.526 120.400 0.018 0.000 2.325 22 D HA 0.051 4.693 4.640 0.004 0.000 0.225 22 D C 0.759 177.115 176.300 0.094 0.000 1.096 22 D CA -0.111 53.916 54.000 0.044 0.000 0.844 22 D CB 0.076 40.904 40.800 0.047 0.000 0.925 22 D HN 0.163 nan 8.370 nan 0.000 0.513 23 S N 0.162 115.924 115.700 0.103 0.000 2.370 23 S HA -0.123 4.349 4.470 0.004 0.000 0.226 23 S C 2.103 176.881 174.600 0.296 0.000 1.033 23 S CA 0.771 59.122 58.200 0.251 0.000 1.011 23 S CB -0.148 63.124 63.200 0.119 0.000 0.852 23 S HN 0.220 nan 8.310 nan 0.000 0.457 24 V N 1.536 121.519 119.914 0.116 0.000 2.453 24 V HA -0.081 4.042 4.120 0.004 0.000 0.247 24 V C 2.535 178.720 176.094 0.152 0.000 1.048 24 V CA 1.444 63.798 62.300 0.090 0.000 1.049 24 V CB -0.977 30.687 31.823 -0.265 0.000 0.672 24 V HN 0.531 nan 8.190 nan 0.000 0.457 25 A N -0.917 121.962 122.820 0.098 0.000 1.969 25 A HA -0.247 4.076 4.320 0.004 0.000 0.218 25 A C 2.140 179.777 177.584 0.088 0.000 1.169 25 A CA 1.638 53.732 52.037 0.095 0.000 0.635 25 A CB -0.341 18.699 19.000 0.066 0.000 0.810 25 A HN 0.623 nan 8.150 nan 0.000 0.445 26 Q N -1.001 118.853 119.800 0.090 0.000 2.083 26 Q HA -0.140 4.202 4.340 0.004 0.000 0.198 26 Q C 2.317 178.300 176.000 -0.029 0.000 0.969 26 Q CA 1.535 57.364 55.803 0.043 0.000 0.838 26 Q CB -0.400 28.384 28.738 0.077 0.000 0.900 26 Q HN 0.766 nan 8.270 nan 0.000 0.436 27 C N 1.151 120.434 119.300 -0.028 0.000 2.413 27 C HA -0.142 4.320 4.460 0.004 0.000 0.277 27 C C 2.446 177.356 174.990 -0.134 0.000 1.228 27 C CA 0.832 59.775 59.018 -0.124 0.000 1.731 27 C CB -0.745 26.972 27.740 -0.039 0.000 2.042 27 C HN 0.477 nan 8.230 nan 0.000 0.468 28 K N 0.661 121.049 120.400 -0.021 0.000 2.032 28 K HA -0.102 4.221 4.320 0.004 0.000 0.209 28 K C 2.283 178.919 176.600 0.061 0.000 1.048 28 K CA 1.763 58.040 56.287 -0.016 0.000 0.927 28 K CB -0.645 31.949 32.500 0.156 0.000 0.712 28 K HN 0.603 nan 8.250 nan 0.000 0.441 29 G N 1.516 110.389 108.800 0.122 0.000 2.440 29 G HA2 -0.238 3.724 3.960 0.004 0.000 0.218 29 G HA3 -0.238 3.724 3.960 0.004 0.000 0.218 29 G C 1.480 176.415 174.900 0.059 0.000 1.154 29 G CA 0.659 45.843 45.100 0.141 0.000 0.767 29 G HN 0.110 nan 8.290 nan 0.000 0.552 30 L N -0.214 120.989 121.223 -0.034 0.000 2.141 30 L HA 0.021 4.364 4.340 0.004 0.000 0.209 30 L C 3.086 179.866 176.870 -0.149 0.000 1.094 30 L CA 0.606 55.391 54.840 -0.092 0.000 0.763 30 L CB -0.260 41.720 42.059 -0.132 0.000 0.908 30 L HN 0.260 nan 8.230 nan 0.000 0.437 31 M N -1.629 117.847 119.600 -0.206 0.000 2.099 31 M HA -0.219 4.263 4.480 0.004 0.000 0.262 31 M C 2.303 178.422 176.300 -0.301 0.000 1.067 31 M CA 1.945 57.051 55.300 -0.323 0.000 1.124 31 M CB -0.506 31.822 32.600 -0.453 0.000 1.353 31 M HN 0.127 nan 8.290 nan 0.000 0.410 32 Y N 0.228 120.467 120.300 -0.101 0.000 2.242 32 Y HA -0.122 4.430 4.550 0.004 0.000 0.291 32 Y C 2.829 178.681 175.900 -0.081 0.000 1.137 32 Y CA 1.283 59.337 58.100 -0.076 0.000 1.181 32 Y CB -0.811 37.618 38.460 -0.050 0.000 0.989 32 Y HN 0.211 nan 8.280 nan 0.000 0.527 33 S N 0.119 115.853 115.700 0.056 0.000 2.359 33 S HA -0.181 4.291 4.470 0.004 0.000 0.224 33 S C 2.028 176.590 174.600 -0.063 0.000 1.035 33 S CA 1.675 59.872 58.200 -0.005 0.000 1.018 33 S CB -0.498 62.686 63.200 -0.026 0.000 0.876 33 S HN 0.365 nan 8.310 nan 0.000 0.448 34 I N -0.381 120.102 120.570 -0.145 0.000 2.500 34 I HA 0.005 4.177 4.170 0.004 0.000 0.252 34 I C 0.949 176.956 176.117 -0.184 0.000 1.142 34 I CA 0.528 61.682 61.300 -0.243 0.000 1.451 34 I CB 0.192 37.887 38.000 -0.508 0.000 1.093 34 I HN 0.284 nan 8.210 nan 0.000 0.430 35 C N 1.961 121.173 119.300 -0.146 0.000 3.002 35 C HA 0.388 4.851 4.460 0.004 0.000 0.248 35 C C -1.435 173.536 174.990 -0.031 0.000 1.153 35 C CA -1.653 57.306 59.018 -0.099 0.000 1.502 35 C CB -0.192 27.465 27.740 -0.137 0.000 1.805 35 C HN 0.095 nan 8.230 nan 0.000 0.450 36 P HA -0.135 nan 4.420 nan 0.000 0.215 36 P C 1.198 178.557 177.300 0.098 0.000 1.153 36 P CA 1.671 64.815 63.100 0.074 0.000 0.853 36 P CB 0.048 31.770 31.700 0.036 0.000 0.788 37 D N -0.718 119.711 120.400 0.048 0.000 2.378 37 D HA -0.044 4.599 4.640 0.004 0.000 0.227 37 D C 0.727 177.053 176.300 0.044 0.000 1.012 37 D CA 0.138 54.165 54.000 0.045 0.000 0.905 37 D CB -0.815 39.996 40.800 0.018 0.000 0.895 37 D HN 0.049 nan 8.370 nan 0.000 0.532 38 V N 0.678 120.605 119.914 0.023 0.000 2.924 38 V HA 0.132 4.254 4.120 0.004 0.000 0.305 38 V C 0.029 176.128 176.094 0.010 0.000 1.073 38 V CA 0.194 62.467 62.300 -0.045 0.000 1.098 38 V CB 1.383 33.099 31.823 -0.180 0.000 1.000 38 V HN 0.150 nan 8.190 nan 0.000 0.484 39 T N 5.665 120.214 114.554 -0.008 0.000 2.770 39 T HA 0.461 4.814 4.350 0.004 0.000 0.283 39 T C -0.567 174.125 174.700 -0.013 0.000 0.988 39 T CA -0.273 61.855 62.100 0.046 0.000 0.957 39 T CB 1.212 70.125 68.868 0.076 0.000 0.930 39 T HN 0.521 nan 8.240 nan 0.000 0.443 40 V N 4.558 124.470 119.914 -0.002 0.000 2.364 40 V HA 0.379 4.501 4.120 0.004 0.000 0.272 40 V C 0.061 176.228 176.094 0.122 0.000 1.036 40 V CA -0.727 61.571 62.300 -0.004 0.000 0.880 40 V CB 1.109 32.880 31.823 -0.085 0.000 0.991 40 V HN 0.648 nan 8.190 nan 0.000 0.460 41 V N 4.272 124.268 119.914 0.137 0.000 2.384 41 V HA 0.343 4.465 4.120 0.004 0.000 0.287 41 V C -0.139 176.076 176.094 0.203 0.000 1.020 41 V CA -0.733 61.679 62.300 0.186 0.000 0.850 41 V CB 1.638 33.613 31.823 0.253 0.000 0.987 41 V HN 0.793 nan 8.190 nan 0.000 0.436 42 D N 3.855 124.371 120.400 0.193 0.000 2.371 42 D HA 0.189 4.831 4.640 0.004 0.000 0.256 42 D C 0.898 177.221 176.300 0.038 0.000 1.193 42 D CA 0.025 54.112 54.000 0.145 0.000 0.881 42 D CB 2.328 43.237 40.800 0.182 0.000 1.143 42 D HN 0.227 nan 8.370 nan 0.000 0.473 43 V N 2.114 121.990 119.914 -0.063 0.000 2.239 43 V HA -0.083 4.040 4.120 0.004 0.000 0.236 43 V C 1.073 177.047 176.094 -0.200 0.000 1.040 43 V CA 1.107 63.371 62.300 -0.059 0.000 0.996 43 V CB -0.270 31.546 31.823 -0.012 0.000 0.640 43 V HN 0.881 nan 8.190 nan 0.000 0.456 44 C N -2.316 116.733 119.300 -0.419 0.000 3.321 44 C HA 0.651 5.113 4.460 0.004 0.000 0.329 44 C C -0.114 174.459 174.990 -0.695 0.000 1.394 44 C CA -0.637 58.112 59.018 -0.448 0.000 1.291 44 C CB 1.249 28.736 27.740 -0.422 0.000 1.606 44 C HN 0.569 nan 8.230 nan 0.000 0.463 45 H N -0.313 118.636 119.070 -0.203 0.000 2.985 45 H HA 0.314 4.872 4.556 0.004 0.000 0.246 45 H C 0.485 175.712 175.328 -0.168 0.000 1.181 45 H CA 0.257 56.183 56.048 -0.203 0.000 0.972 45 H CB 0.785 30.425 29.762 -0.204 0.000 2.016 45 H HN 0.750 nan 8.280 nan 0.000 0.672 46 S N 0.682 116.319 115.700 -0.105 0.000 2.780 46 S HA 0.099 4.572 4.470 0.004 0.000 0.248 46 S C 0.874 175.417 174.600 -0.096 0.000 1.036 46 S CA -0.449 57.688 58.200 -0.105 0.000 1.061 46 S CB 0.662 63.786 63.200 -0.126 0.000 1.037 46 S HN 0.352 nan 8.310 nan 0.000 0.584 47 M N 1.040 120.602 119.600 -0.063 0.000 2.252 47 M HA 0.218 4.700 4.480 0.004 0.000 0.321 47 M C -0.114 176.180 176.300 -0.010 0.000 1.070 47 M CA 0.410 55.756 55.300 0.076 0.000 1.143 47 M CB -0.594 32.139 32.600 0.221 0.000 1.498 47 M HN -0.164 nan 8.290 nan 0.000 0.445 48 T N 3.434 117.998 114.554 0.018 0.000 2.778 48 T HA 0.136 4.488 4.350 0.004 0.000 0.282 48 T C -2.238 172.361 174.700 -0.168 0.000 0.983 48 T CA -0.344 61.718 62.100 -0.064 0.000 1.193 48 T CB -0.689 68.174 68.868 -0.009 0.000 0.938 48 T HN 0.508 nan 8.240 nan 0.000 0.523 49 P HA -0.140 nan 4.420 nan 0.000 0.261 49 P C 0.509 177.424 177.300 -0.642 0.000 1.165 49 P CA 0.386 62.954 63.100 -0.886 0.000 0.759 49 P CB 0.095 30.820 31.700 -1.624 0.000 0.772 50 W N -0.015 121.302 121.300 0.028 0.000 2.902 50 W HA -0.201 4.462 4.660 0.005 0.000 0.278 50 W C 0.005 176.517 176.519 -0.011 0.000 1.066 50 W CA 0.378 57.733 57.345 0.017 0.000 0.570 50 W CB -2.105 27.363 29.460 0.013 0.000 2.092 50 W HN 0.377 nan 8.180 nan 0.000 1.423 51 D N 1.934 122.390 120.400 0.093 0.000 2.494 51 D HA 0.317 4.959 4.640 0.004 0.000 0.217 51 D C 1.542 177.815 176.300 -0.045 0.000 1.153 51 D CA 0.674 54.689 54.000 0.024 0.000 0.954 51 D CB 0.779 41.578 40.800 -0.002 0.000 1.034 51 D HN -0.041 nan 8.370 nan 0.000 0.518 52 V N 2.456 122.327 119.914 -0.071 0.000 2.252 52 V HA -0.290 3.832 4.120 0.004 0.000 0.249 52 V C 1.906 177.844 176.094 -0.260 0.000 1.056 52 V CA 1.491 63.722 62.300 -0.115 0.000 1.022 52 V CB -0.823 30.955 31.823 -0.075 0.000 0.641 52 V HN 0.281 nan 8.190 nan 0.000 0.445 53 E N 0.634 120.509 120.200 -0.542 0.000 2.086 53 E HA -0.268 4.084 4.350 0.004 0.000 0.200 53 E C 2.238 178.670 176.600 -0.280 0.000 1.012 53 E CA 2.189 58.246 56.400 -0.571 0.000 0.812 53 E CB -0.385 28.989 29.700 -0.543 0.000 0.743 53 E HN 0.909 nan 8.360 nan 0.000 0.453 54 E N -0.399 119.655 120.200 -0.243 0.000 2.031 54 E HA -0.164 4.189 4.350 0.004 0.000 0.193 54 E C 2.223 178.583 176.600 -0.402 0.000 0.994 54 E CA 1.394 57.617 56.400 -0.295 0.000 0.800 54 E CB -0.514 29.092 29.700 -0.157 0.000 0.752 54 E HN 0.280 nan 8.360 nan 0.000 0.447 55 G N 0.498 109.209 108.800 -0.149 0.000 2.507 55 G HA2 -0.335 3.627 3.960 0.004 0.000 0.221 55 G HA3 -0.335 3.627 3.960 0.004 0.000 0.221 55 G C 1.649 176.530 174.900 -0.032 0.000 1.119 55 G CA 1.131 46.230 45.100 -0.002 0.000 0.751 55 G HN 0.463 nan 8.290 nan 0.000 0.574 56 A N 0.858 123.644 122.820 -0.057 0.000 1.930 56 A HA 0.029 4.351 4.320 0.004 0.000 0.217 56 A C 2.454 180.019 177.584 -0.031 0.000 1.175 56 A CA 1.438 53.487 52.037 0.021 0.000 0.627 56 A CB -0.305 18.790 19.000 0.158 0.000 0.815 56 A HN 0.412 nan 8.150 nan 0.000 0.443 57 R N -1.462 118.935 120.500 -0.171 0.000 2.096 57 R HA -0.136 4.206 4.340 0.004 0.000 0.235 57 R C 1.547 177.835 176.300 -0.020 0.000 1.127 57 R CA 1.556 57.564 56.100 -0.152 0.000 0.968 57 R CB -0.541 29.611 30.300 -0.247 0.000 0.861 57 R HN 0.622 nan 8.270 nan 0.000 0.440 58 Y N 0.862 121.216 120.300 0.091 0.000 2.571 58 Y HA 0.019 4.571 4.550 0.004 0.000 0.294 58 Y C 2.028 177.987 175.900 0.097 0.000 1.141 58 Y CA 0.140 58.294 58.100 0.090 0.000 1.308 58 Y CB -0.320 38.169 38.460 0.050 0.000 1.002 58 Y HN 0.182 nan 8.280 nan 0.000 0.551 59 I N -5.581 115.115 120.570 0.211 0.000 4.312 59 I HA 0.144 4.317 4.170 0.004 0.000 0.324 59 I C 1.691 177.887 176.117 0.131 0.000 1.298 59 I CA 0.297 61.706 61.300 0.183 0.000 1.231 59 I CB -0.395 37.735 38.000 0.217 0.000 1.152 59 I HN -0.181 nan 8.210 nan 0.000 0.421 60 V N 2.054 122.035 119.914 0.111 0.000 2.759 60 V HA -0.166 3.956 4.120 0.004 0.000 0.256 60 V C 1.587 177.825 176.094 0.241 0.000 1.080 60 V CA 2.339 64.711 62.300 0.120 0.000 1.101 60 V CB -0.502 31.361 31.823 0.067 0.000 0.698 60 V HN 0.469 nan 8.190 nan 0.000 0.477 61 D N -1.011 119.522 120.400 0.221 0.000 2.369 61 D HA 0.144 4.786 4.640 0.004 0.000 0.211 61 D C 1.846 178.389 176.300 0.406 0.000 1.077 61 D CA 0.242 54.418 54.000 0.294 0.000 0.842 61 D CB 0.472 41.447 40.800 0.291 0.000 0.947 61 D HN 0.430 nan 8.370 nan 0.000 0.509 62 L N 0.751 122.143 121.223 0.282 0.000 2.179 62 L HA -0.005 4.338 4.340 0.004 0.000 0.208 62 L C -0.588 176.552 176.870 0.450 0.000 1.096 62 L CA 0.802 55.897 54.840 0.424 0.000 0.779 62 L CB -1.600 40.604 42.059 0.243 0.000 0.922 62 L HN -0.069 nan 8.230 nan 0.000 0.443 63 P HA -0.235 nan 4.420 nan 0.000 0.216 63 P C 1.352 178.590 177.300 -0.104 0.000 1.157 63 P CA 1.643 64.528 63.100 -0.359 0.000 0.880 63 P CB -0.146 31.213 31.700 -0.568 0.000 0.791 64 R N -1.499 119.044 120.500 0.071 0.000 2.152 64 R HA -0.061 4.282 4.340 0.004 0.000 0.232 64 R C 1.742 178.079 176.300 0.062 0.000 1.117 64 R CA 1.409 57.568 56.100 0.099 0.000 0.981 64 R CB -1.526 28.762 30.300 -0.021 0.000 0.870 64 R HN 0.150 nan 8.270 nan 0.000 0.451 65 F N 0.260 120.381 119.950 0.284 0.000 2.502 65 F HA 0.198 4.727 4.527 0.003 0.000 0.298 65 F C 0.498 176.318 175.800 0.033 0.000 1.111 65 F CA 0.382 58.480 58.000 0.163 0.000 1.445 65 F CB 0.044 39.097 39.000 0.090 0.000 1.081 65 F HN -0.148 nan 8.300 nan 0.000 0.558 66 F N -0.257 119.939 119.950 0.412 0.000 2.470 66 F HA 0.442 4.972 4.527 0.006 0.000 0.329 66 F C -1.953 174.100 175.800 0.422 0.000 1.072 66 F CA -2.909 55.323 58.000 0.387 0.000 0.989 66 F CB 0.555 39.777 39.000 0.371 0.000 1.193 66 F HN -0.381 nan 8.300 nan 0.000 0.481 67 P HA 0.033 nan 4.420 nan 0.000 0.271 67 P C -1.017 176.416 177.300 0.222 0.000 1.244 67 P CA -0.252 62.997 63.100 0.248 0.000 0.793 67 P CB 0.441 32.222 31.700 0.135 0.000 0.984 68 E N -0.073 120.133 120.200 0.010 0.000 2.373 68 E HA 0.349 4.702 4.350 0.004 0.000 0.267 68 E C 0.991 177.472 176.600 -0.198 0.000 1.032 68 E CA 0.726 56.984 56.400 -0.237 0.000 0.889 68 E CB -0.148 29.436 29.700 -0.194 0.000 0.984 68 E HN 0.742 nan 8.360 nan 0.000 0.425 69 G N 2.677 111.285 108.800 -0.320 0.000 2.157 69 G HA2 -0.255 3.708 3.960 0.004 0.000 0.239 69 G HA3 -0.255 3.708 3.960 0.004 0.000 0.239 69 G C 0.363 175.189 174.900 -0.122 0.000 0.982 69 G CA 0.087 45.084 45.100 -0.171 0.000 0.650 69 G HN 0.528 nan 8.290 nan 0.000 0.527 70 T N 0.977 115.471 114.554 -0.099 0.000 2.916 70 T HA 0.432 4.785 4.350 0.004 0.000 0.303 70 T C 0.680 175.155 174.700 -0.375 0.000 1.025 70 T CA 0.186 62.157 62.100 -0.215 0.000 1.142 70 T CB 1.845 70.569 68.868 -0.240 0.000 0.947 70 T HN 0.456 nan 8.240 nan 0.000 0.544 71 V N 4.840 124.500 119.914 -0.424 0.000 2.407 71 V HA 0.375 4.497 4.120 0.004 0.000 0.278 71 V C -0.370 175.368 176.094 -0.593 0.000 1.037 71 V CA -0.684 61.402 62.300 -0.356 0.000 0.900 71 V CB 0.600 32.308 31.823 -0.193 0.000 0.983 71 V HN 0.723 nan 8.190 nan 0.000 0.459 72 F N 3.308 123.069 119.950 -0.315 0.000 2.350 72 F HA 0.594 5.123 4.527 0.004 0.000 0.365 72 F C 0.767 176.481 175.800 -0.144 0.000 1.122 72 F CA -0.486 57.291 58.000 -0.371 0.000 1.139 72 F CB 1.054 39.529 39.000 -0.874 0.000 1.220 72 F HN 0.533 nan 8.300 nan 0.000 0.499 73 A N 2.939 125.808 122.820 0.082 0.000 2.343 73 A HA 0.543 4.865 4.320 0.004 0.000 0.305 73 A C 0.143 177.937 177.584 0.351 0.000 1.308 73 A CA -0.331 51.810 52.037 0.174 0.000 0.949 73 A CB -0.522 18.496 19.000 0.030 0.000 1.148 73 A HN 0.679 nan 8.150 nan 0.000 0.545 74 T N -0.399 114.340 114.554 0.309 0.000 2.840 74 T HA 0.692 5.045 4.350 0.004 0.000 0.287 74 T C -0.534 174.320 174.700 0.256 0.000 0.991 74 T CA -0.516 61.760 62.100 0.293 0.000 0.964 74 T CB 1.578 70.630 68.868 0.306 0.000 0.954 74 T HN 0.792 nan 8.240 nan 0.000 0.438 75 T N 1.703 116.402 114.554 0.243 0.000 3.705 75 T HA 0.499 4.851 4.350 0.004 0.000 0.342 75 T C -1.310 173.510 174.700 0.199 0.000 1.043 75 T CA -0.347 61.897 62.100 0.239 0.000 1.071 75 T CB 1.531 70.626 68.868 0.379 0.000 1.124 75 T HN 0.923 nan 8.240 nan 0.000 0.467 76 T N 4.396 119.033 114.554 0.137 0.000 2.812 76 T HA 0.576 4.929 4.350 0.004 0.000 0.282 76 T C -1.266 173.537 174.700 0.171 0.000 0.990 76 T CA -0.363 61.825 62.100 0.145 0.000 0.960 76 T CB 0.870 69.791 68.868 0.089 0.000 0.948 76 T HN 0.667 nan 8.240 nan 0.000 0.438 77 Y N 6.722 127.153 120.300 0.219 0.000 2.525 77 Y HA 0.306 4.858 4.550 0.004 0.000 0.365 77 Y C -1.425 174.619 175.900 0.239 0.000 0.929 77 Y CA -2.192 56.052 58.100 0.240 0.000 1.196 77 Y CB 1.342 39.969 38.460 0.279 0.000 1.232 77 Y HN 0.595 nan 8.280 nan 0.000 0.613 78 P HA -0.143 nan 4.420 nan 0.000 0.226 78 P C 0.865 178.276 177.300 0.186 0.000 1.146 78 P CA 1.133 64.425 63.100 0.320 0.000 0.773 78 P CB 0.333 32.164 31.700 0.218 0.000 0.772 79 A N -0.796 122.194 122.820 0.283 0.000 2.387 79 A HA 0.142 4.464 4.320 0.004 0.000 0.234 79 A C 1.043 178.727 177.584 0.167 0.000 1.253 79 A CA -0.018 52.151 52.037 0.220 0.000 0.894 79 A CB -0.981 18.165 19.000 0.243 0.000 0.963 79 A HN 0.168 nan 8.150 nan 0.000 0.508 80 T N -0.479 114.134 114.554 0.098 0.000 2.923 80 T HA 0.332 4.684 4.350 0.004 0.000 0.304 80 T C 1.533 175.769 174.700 -0.774 0.000 1.044 80 T CA 1.849 63.623 62.100 -0.544 0.000 1.141 80 T CB 0.056 68.732 68.868 -0.321 0.000 1.023 80 T HN 1.696 nan 8.240 nan 0.000 0.533 81 G N 3.198 110.997 108.800 -1.669 0.000 2.268 81 G HA2 -0.288 3.675 3.960 0.004 0.000 0.240 81 G HA3 -0.288 3.675 3.960 0.004 0.000 0.240 81 G C 0.495 175.248 174.900 -0.245 0.000 1.010 81 G CA 0.839 45.495 45.100 -0.741 0.000 0.618 81 G HN 1.398 nan 8.290 nan 0.000 0.516 82 T N -1.273 113.211 114.554 -0.116 0.000 2.732 82 T HA 0.464 4.817 4.350 0.004 0.000 0.287 82 T C 1.783 176.607 174.700 0.207 0.000 0.993 82 T CA 1.271 63.414 62.100 0.072 0.000 0.966 82 T CB 0.913 69.837 68.868 0.095 0.000 1.047 82 T HN 1.081 nan 8.240 nan 0.000 0.527 83 T N -2.625 112.021 114.554 0.154 0.000 3.160 83 T HA 0.081 4.434 4.350 0.004 0.000 0.257 83 T C 0.952 175.751 174.700 0.165 0.000 1.147 83 T CA 0.269 62.458 62.100 0.148 0.000 1.064 83 T CB -0.823 68.100 68.868 0.093 0.000 0.949 83 T HN 0.738 nan 8.240 nan 0.000 0.526 84 T N 2.676 117.364 114.554 0.222 0.000 2.928 84 T HA 0.234 4.587 4.350 0.004 0.000 0.305 84 T C -0.027 174.816 174.700 0.238 0.000 1.035 84 T CA -0.322 61.919 62.100 0.235 0.000 1.145 84 T CB 0.104 69.156 68.868 0.307 0.000 0.963 84 T HN 0.223 nan 8.240 nan 0.000 0.545 85 R N 3.244 123.844 120.500 0.167 0.000 2.778 85 R HA 0.491 4.834 4.340 0.004 0.000 0.277 85 R C 0.274 176.669 176.300 0.159 0.000 0.977 85 R CA -0.705 55.467 56.100 0.120 0.000 0.950 85 R CB 1.672 32.006 30.300 0.056 0.000 1.165 85 R HN 0.650 nan 8.270 nan 0.000 0.474 86 S N 0.034 115.828 115.700 0.157 0.000 2.596 86 S HA 0.182 4.655 4.470 0.004 0.000 0.260 86 S C -0.162 174.493 174.600 0.090 0.000 1.336 86 S CA -0.483 57.811 58.200 0.157 0.000 0.993 86 S CB 0.881 64.182 63.200 0.168 0.000 0.923 86 S HN 0.368 nan 8.310 nan 0.000 0.567 87 V N 0.387 120.345 119.914 0.074 0.000 2.769 87 V HA 0.874 4.996 4.120 0.004 0.000 0.312 87 V C -0.774 175.367 176.094 0.078 0.000 1.061 87 V CA -0.539 61.790 62.300 0.049 0.000 0.931 87 V CB 1.513 33.330 31.823 -0.010 0.000 1.010 87 V HN 0.991 nan 8.190 nan 0.000 0.433 88 A N 5.370 128.250 122.820 0.100 0.000 2.393 88 A HA 0.899 5.221 4.320 0.004 0.000 0.306 88 A C -0.974 176.692 177.584 0.136 0.000 1.050 88 A CA -0.181 51.941 52.037 0.142 0.000 0.724 88 A CB 1.898 21.003 19.000 0.175 0.000 1.248 88 A HN 1.947 nan 8.150 nan 0.000 0.424 89 V N -0.364 119.639 119.914 0.148 0.000 2.760 89 V HA 0.741 4.863 4.120 0.004 0.000 0.309 89 V C -0.439 175.796 176.094 0.235 0.000 1.077 89 V CA -0.970 61.406 62.300 0.127 0.000 0.910 89 V CB 1.608 33.400 31.823 -0.051 0.000 1.008 89 V HN 0.923 nan 8.190 nan 0.000 0.424 90 R N 3.291 123.942 120.500 0.250 0.000 2.202 90 R HA 0.680 5.023 4.340 0.004 0.000 0.334 90 R C 0.030 176.505 176.300 0.293 0.000 1.036 90 R CA -0.473 55.785 56.100 0.264 0.000 0.878 90 R CB 0.936 31.369 30.300 0.221 0.000 1.067 90 R HN 0.930 nan 8.270 nan 0.000 0.457 91 I N 0.446 121.209 120.570 0.322 0.000 2.886 91 I HA 0.305 4.478 4.170 0.004 0.000 0.299 91 I C 0.860 177.147 176.117 0.284 0.000 1.044 91 I CA -0.584 60.902 61.300 0.310 0.000 1.310 91 I CB 1.371 39.535 38.000 0.273 0.000 1.441 91 I HN 0.538 nan 8.210 nan 0.000 0.578 92 K N 1.360 121.912 120.400 0.254 0.000 2.079 92 K HA 0.156 4.479 4.320 0.004 0.000 0.214 92 K C 0.397 177.141 176.600 0.240 0.000 1.024 92 K CA 0.123 56.531 56.287 0.202 0.000 0.948 92 K CB 0.061 32.638 32.500 0.128 0.000 0.830 92 K HN 0.673 nan 8.250 nan 0.000 0.452 93 Q N 0.653 120.591 119.800 0.230 0.000 2.311 93 Q HA 0.072 4.415 4.340 0.004 0.000 0.272 93 Q C 0.556 176.783 176.000 0.378 0.000 1.012 93 Q CA 0.287 56.243 55.803 0.255 0.000 0.891 93 Q CB 1.582 30.408 28.738 0.147 0.000 1.201 93 Q HN 0.517 nan 8.270 nan 0.000 0.391 94 A N 3.118 126.192 122.820 0.423 0.000 1.968 94 A HA 0.251 4.574 4.320 0.004 0.000 0.217 94 A C 0.675 178.462 177.584 0.338 0.000 1.169 94 A CA 0.937 53.226 52.037 0.420 0.000 0.638 94 A CB -0.219 19.120 19.000 0.565 0.000 0.812 94 A HN 1.116 nan 8.150 nan 0.000 0.446 95 A N -0.673 122.224 122.820 0.127 0.000 2.429 95 A HA -0.075 4.248 4.320 0.004 0.000 0.684 95 A C 0.063 177.452 177.584 -0.325 0.000 0.143 95 A CA 0.587 52.531 52.037 -0.156 0.000 0.046 95 A CB -1.665 17.249 19.000 -0.144 0.000 3.961 95 A HN 0.598 nan 8.150 nan 0.000 0.546 96 K N 0.942 120.946 120.400 -0.660 0.000 2.229 96 K HA 0.414 4.736 4.320 0.004 0.000 0.250 96 K C 1.103 177.539 176.600 -0.274 0.000 1.016 96 K CA 0.613 56.547 56.287 -0.589 0.000 0.866 96 K CB 0.319 32.401 32.500 -0.696 0.000 1.028 96 K HN 1.547 nan 8.250 nan 0.000 0.514 97 G N -1.596 107.093 108.800 -0.186 0.000 2.772 97 G HA2 0.545 4.507 3.960 0.004 0.000 0.284 97 G HA3 0.545 4.507 3.960 0.004 0.000 0.284 97 G C -0.389 174.495 174.900 -0.027 0.000 1.217 97 G CA -0.135 44.926 45.100 -0.066 0.000 0.831 97 G HN 0.876 nan 8.290 nan 0.000 0.523 98 G N -1.534 107.290 108.800 0.040 0.000 2.782 98 G HA2 0.311 4.273 3.960 0.004 0.000 0.228 98 G HA3 0.311 4.273 3.960 0.004 0.000 0.228 98 G C 1.287 176.175 174.900 -0.019 0.000 1.372 98 G CA 0.967 46.092 45.100 0.041 0.000 0.862 98 G HN 2.087 nan 8.290 nan 0.000 0.547 99 A N -0.618 122.189 122.820 -0.023 0.000 2.042 99 A HA -0.098 4.224 4.320 0.004 0.000 0.222 99 A C 2.445 179.985 177.584 -0.073 0.000 1.167 99 A CA 2.534 54.536 52.037 -0.059 0.000 0.649 99 A CB -0.242 18.765 19.000 0.012 0.000 0.809 99 A HN 0.714 nan 8.150 nan 0.000 0.457 100 R N -2.732 117.740 120.500 -0.046 0.000 2.142 100 R HA 0.292 4.635 4.340 0.004 0.000 0.204 100 R C 0.769 177.026 176.300 -0.072 0.000 1.059 100 R CA 0.673 56.746 56.100 -0.045 0.000 1.055 100 R CB 0.276 30.559 30.300 -0.028 0.000 0.976 100 R HN 0.776 nan 8.270 nan 0.000 0.483 101 G N 2.644 111.393 108.800 -0.085 0.000 2.919 101 G HA2 -0.178 3.785 3.960 0.004 0.000 0.225 101 G HA3 -0.178 3.785 3.960 0.004 0.000 0.225 101 G C -0.607 174.194 174.900 -0.165 0.000 1.117 101 G CA -0.032 44.991 45.100 -0.129 0.000 1.033 101 G HN 0.367 nan 8.290 nan 0.000 0.532 102 Q N -0.678 119.026 119.800 -0.160 0.000 2.413 102 Q HA 0.728 5.071 4.340 0.004 0.000 0.276 102 Q C -0.112 175.782 176.000 -0.177 0.000 1.099 102 Q CA -1.496 54.221 55.803 -0.143 0.000 0.814 102 Q CB 1.821 30.531 28.738 -0.048 0.000 1.379 102 Q HN 0.309 nan 8.270 nan 0.000 0.436 103 W N 0.827 122.079 121.300 -0.082 0.000 2.112 103 W HA 0.451 5.113 4.660 0.004 0.000 0.349 103 W C 0.350 176.751 176.519 -0.198 0.000 1.289 103 W CA -0.152 57.122 57.345 -0.119 0.000 1.256 103 W CB 0.605 30.019 29.460 -0.076 0.000 1.148 103 W HN 0.757 nan 8.180 nan 0.000 0.590 104 A N 1.534 124.352 122.820 -0.003 0.000 2.279 104 A HA 0.887 5.210 4.320 0.004 0.000 0.303 104 A C 0.368 177.750 177.584 -0.336 0.000 1.108 104 A CA 0.282 52.207 52.037 -0.187 0.000 0.830 104 A CB 0.542 19.261 19.000 -0.467 0.000 1.106 104 A HN 1.397 nan 8.150 nan 0.000 0.493 105 G N -0.494 108.100 108.800 -0.342 0.000 2.384 105 G HA2 0.398 4.361 3.960 0.004 0.000 0.668 105 G HA3 0.398 4.361 3.960 0.004 0.000 0.668 105 G C -0.047 174.536 174.900 -0.528 0.000 1.280 105 G CA -0.093 44.593 45.100 -0.692 0.000 0.992 105 G HN 2.065 nan 8.290 nan 0.000 0.512 106 S N -0.088 115.333 115.700 -0.465 0.000 2.614 106 S HA 0.743 5.215 4.470 0.004 0.000 0.265 106 S C 1.682 176.183 174.600 -0.166 0.000 1.303 106 S CA 0.955 59.065 58.200 -0.150 0.000 1.000 106 S CB 1.056 64.292 63.200 0.059 0.000 0.935 106 S HN 2.876 nan 8.310 nan 0.000 0.551 107 G N 1.302 110.069 108.800 -0.054 0.000 2.611 107 G HA2 -0.137 3.826 3.960 0.004 0.000 0.301 107 G HA3 -0.137 3.826 3.960 0.004 0.000 0.301 107 G C 0.761 175.623 174.900 -0.064 0.000 1.233 107 G CA 0.576 45.657 45.100 -0.031 0.000 0.993 107 G HN 1.986 nan 8.290 nan 0.000 0.553 108 A N 0.944 123.737 122.820 -0.046 0.000 2.291 108 A HA 0.634 4.956 4.320 0.004 0.000 0.220 108 A C 1.881 179.434 177.584 -0.051 0.000 1.262 108 A CA 1.542 53.563 52.037 -0.026 0.000 0.867 108 A CB -1.165 17.841 19.000 0.010 0.000 0.888 108 A HN 2.850 nan 8.150 nan 0.000 0.487 109 G N -1.069 107.609 108.800 -0.203 0.000 2.755 109 G HA2 -0.062 3.901 3.960 0.004 0.000 0.686 109 G HA3 -0.062 3.901 3.960 0.004 0.000 0.686 109 G C -0.592 174.127 174.900 -0.302 0.000 1.427 109 G CA -0.485 44.416 45.100 -0.331 0.000 0.873 109 G HN 0.489 nan 8.290 nan 0.000 0.580 110 F N 0.837 120.767 119.950 -0.034 0.000 2.394 110 F HA 0.521 5.050 4.527 0.002 0.000 0.340 110 F C 1.061 176.618 175.800 -0.405 0.000 1.105 110 F CA -0.916 56.991 58.000 -0.155 0.000 1.124 110 F CB 1.178 40.136 39.000 -0.070 0.000 1.145 110 F HN 0.519 nan 8.300 nan 0.000 0.505 111 E N 2.869 122.752 120.200 -0.527 0.000 2.319 111 E HA 0.405 4.758 4.350 0.004 0.000 0.268 111 E C -0.341 175.880 176.600 -0.632 0.000 1.050 111 E CA -0.880 54.742 56.400 -1.297 0.000 0.878 111 E CB 1.019 30.062 29.700 -1.095 0.000 1.066 111 E HN 0.326 nan 8.360 nan 0.000 0.406 112 R N 0.866 121.002 120.500 -0.605 0.000 2.437 112 R HA 0.413 4.755 4.340 0.004 0.000 0.310 112 R C -0.456 175.887 176.300 0.073 0.000 0.955 112 R CA -0.827 55.276 56.100 0.005 0.000 0.851 112 R CB 1.438 31.987 30.300 0.416 0.000 1.161 112 R HN 0.568 nan 8.270 nan 0.000 0.446 113 A N 2.900 125.742 122.820 0.036 0.000 2.547 113 A HA 0.011 4.334 4.320 0.004 0.000 0.233 113 A C 0.253 177.921 177.584 0.141 0.000 1.067 113 A CA 0.136 52.208 52.037 0.058 0.000 0.763 113 A CB 0.090 19.094 19.000 0.008 0.000 1.007 113 A HN 0.676 nan 8.150 nan 0.000 0.506 114 E N 0.132 120.419 120.200 0.145 0.000 2.392 114 E HA 0.382 4.734 4.350 0.004 0.000 0.256 114 E C 0.995 177.674 176.600 0.131 0.000 1.145 114 E CA 0.607 57.111 56.400 0.173 0.000 0.929 114 E CB 0.271 30.060 29.700 0.147 0.000 0.998 114 E HN 1.380 nan 8.360 nan 0.000 0.442 115 G N 1.203 110.101 108.800 0.162 0.000 2.338 115 G HA2 -0.285 3.677 3.960 0.004 0.000 0.296 115 G HA3 -0.285 3.677 3.960 0.004 0.000 0.296 115 G C 0.360 175.306 174.900 0.076 0.000 1.040 115 G CA 0.584 45.765 45.100 0.134 0.000 1.004 115 G HN 0.349 nan 8.290 nan 0.000 0.509 116 S N -1.267 114.463 115.700 0.050 0.000 2.666 116 S HA 0.423 4.895 4.470 0.004 0.000 0.239 116 S C -0.226 174.070 174.600 -0.506 0.000 1.031 116 S CA -0.051 57.997 58.200 -0.253 0.000 1.015 116 S CB 0.562 63.510 63.200 -0.420 0.000 0.981 116 S HN 0.557 nan 8.310 nan 0.000 0.547 117 Y N 0.245 120.650 120.300 0.173 0.000 2.479 117 Y HA 0.549 5.101 4.550 0.004 0.000 0.338 117 Y C -0.669 175.359 175.900 0.213 0.000 1.055 117 Y CA -1.013 57.208 58.100 0.201 0.000 1.023 117 Y CB 1.010 39.695 38.460 0.376 0.000 1.287 117 Y HN -0.061 nan 8.280 nan 0.000 0.447 118 I N 3.476 124.215 120.570 0.282 0.000 2.354 118 I HA 0.314 4.486 4.170 0.004 0.000 0.292 118 I C -1.038 175.208 176.117 0.215 0.000 0.989 118 I CA -0.714 60.730 61.300 0.241 0.000 1.188 118 I CB 0.962 39.049 38.000 0.146 0.000 1.342 118 I HN 0.539 nan 8.210 nan 0.000 0.457 119 Y N 6.509 126.939 120.300 0.216 0.000 2.313 119 Y HA 0.548 5.100 4.550 0.004 0.000 0.332 119 Y C 0.004 175.979 175.900 0.125 0.000 1.071 119 Y CA -0.346 57.864 58.100 0.182 0.000 1.169 119 Y CB 1.550 40.061 38.460 0.085 0.000 1.192 119 Y HN 0.422 nan 8.280 nan 0.000 0.487 120 I N 3.015 123.725 120.570 0.234 0.000 2.498 120 I HA 0.842 5.015 4.170 0.004 0.000 0.290 120 I C -1.240 174.989 176.117 0.187 0.000 1.032 120 I CA -0.335 61.071 61.300 0.177 0.000 1.073 120 I CB 0.962 39.033 38.000 0.118 0.000 1.251 120 I HN 0.699 nan 8.210 nan 0.000 0.426 121 A N 7.738 130.651 122.820 0.155 0.000 2.610 121 A HA 0.796 5.118 4.320 0.004 0.000 0.291 121 A C -2.987 174.627 177.584 0.049 0.000 1.086 121 A CA -1.288 50.824 52.037 0.125 0.000 0.677 121 A CB 1.532 20.599 19.000 0.112 0.000 1.278 121 A HN 0.411 nan 8.150 nan 0.000 0.414 122 P HA -0.001 nan 4.420 nan 0.000 0.266 122 P C -0.527 176.679 177.300 -0.157 0.000 1.195 122 P CA 0.162 63.004 63.100 -0.430 0.000 0.768 122 P CB 0.341 31.455 31.700 -0.976 0.000 0.838 123 N N 3.304 121.962 118.700 -0.071 0.000 3.254 123 N HA -0.045 4.697 4.740 0.004 0.000 0.308 123 N C 0.374 175.869 175.510 -0.025 0.000 1.281 123 N CA -0.118 52.914 53.050 -0.030 0.000 1.212 123 N CB -1.122 37.366 38.487 0.001 0.000 1.478 123 N HN 0.287 nan 8.380 nan 0.000 0.548 124 N N 0.168 118.844 118.700 -0.040 0.000 2.170 124 N HA 0.178 4.920 4.740 0.004 0.000 0.222 124 N C 0.901 176.453 175.510 0.069 0.000 1.218 124 N CA 0.294 53.345 53.050 0.002 0.000 0.889 124 N CB 0.208 38.672 38.487 -0.039 0.000 1.083 124 N HN 0.224 nan 8.380 nan 0.000 0.520 125 G N 0.614 109.455 108.800 0.068 0.000 2.179 125 G HA2 -0.269 3.693 3.960 0.004 0.000 0.220 125 G HA3 -0.269 3.693 3.960 0.004 0.000 0.220 125 G C 0.583 175.619 174.900 0.226 0.000 0.990 125 G CA 0.225 45.410 45.100 0.143 0.000 0.646 125 G HN 0.306 nan 8.290 nan 0.000 0.517 126 L N 0.683 121.991 121.223 0.142 0.000 2.127 126 L HA 0.255 4.597 4.340 0.004 0.000 0.211 126 L C 2.161 179.087 176.870 0.093 0.000 1.089 126 L CA 2.156 57.083 54.840 0.144 0.000 0.757 126 L CB -0.179 41.924 42.059 0.074 0.000 0.899 126 L HN 0.401 nan 8.230 nan 0.000 0.434 127 L N -1.324 119.895 121.223 -0.006 0.000 2.629 127 L HA 0.051 4.393 4.340 0.004 0.000 0.230 127 L C 1.804 178.570 176.870 -0.172 0.000 1.151 127 L CA -0.001 54.767 54.840 -0.120 0.000 0.924 127 L CB -0.853 41.111 42.059 -0.159 0.000 1.137 127 L HN 0.169 nan 8.230 nan 0.000 0.457 128 T N -0.116 114.318 114.554 -0.201 0.000 2.607 128 T HA -0.237 4.116 4.350 0.004 0.000 0.267 128 T C 2.050 176.578 174.700 -0.286 0.000 1.049 128 T CA 2.481 64.341 62.100 -0.400 0.000 1.162 128 T CB -0.260 67.965 68.868 -1.072 0.000 0.863 128 T HN 0.568 nan 8.240 nan 0.000 0.424 129 T N 0.373 114.807 114.554 -0.200 0.000 2.942 129 T HA 0.020 4.373 4.350 0.004 0.000 0.265 129 T C 2.055 176.691 174.700 -0.107 0.000 1.062 129 T CA 0.692 62.715 62.100 -0.127 0.000 1.139 129 T CB -0.786 68.057 68.868 -0.043 0.000 0.883 129 T HN 0.178 nan 8.240 nan 0.000 0.468 130 V N 2.024 121.862 119.914 -0.127 0.000 2.233 130 V HA -0.125 3.998 4.120 0.004 0.000 0.247 130 V C 2.812 178.883 176.094 -0.038 0.000 1.050 130 V CA 1.790 64.023 62.300 -0.112 0.000 1.010 130 V CB -0.828 30.625 31.823 -0.618 0.000 0.637 130 V HN 0.459 nan 8.190 nan 0.000 0.444 131 L N -0.411 120.740 121.223 -0.120 0.000 2.012 131 L HA -0.267 4.075 4.340 0.004 0.000 0.210 131 L C 2.575 179.454 176.870 0.015 0.000 1.073 131 L CA 2.226 57.053 54.840 -0.022 0.000 0.748 131 L CB -0.686 41.330 42.059 -0.073 0.000 0.891 131 L HN 0.442 nan 8.230 nan 0.000 0.431 132 E N 0.493 120.656 120.200 -0.062 0.000 2.021 132 E HA -0.291 4.062 4.350 0.004 0.000 0.200 132 E C 2.066 178.601 176.600 -0.108 0.000 1.015 132 E CA 1.910 58.261 56.400 -0.081 0.000 0.824 132 E CB -0.007 29.621 29.700 -0.119 0.000 0.762 132 E HN 0.396 nan 8.360 nan 0.000 0.454 133 E N -1.303 118.787 120.200 -0.183 0.000 2.204 133 E HA -0.158 4.194 4.350 0.004 0.000 0.194 133 E C 1.799 178.144 176.600 -0.424 0.000 0.989 133 E CA 0.983 57.176 56.400 -0.346 0.000 0.824 133 E CB 0.107 29.521 29.700 -0.478 0.000 0.756 133 E HN 0.441 nan 8.360 nan 0.000 0.477 134 H N -1.441 117.608 119.070 -0.035 0.000 2.729 134 H HA 0.222 4.781 4.556 0.004 0.000 0.263 134 H C 1.135 176.495 175.328 0.053 0.000 0.961 134 H CA 0.598 56.655 56.048 0.014 0.000 1.217 134 H CB 0.822 30.599 29.762 0.025 0.000 1.447 134 H HN 0.177 nan 8.280 nan 0.000 0.496 135 G N 1.389 110.277 108.800 0.148 0.000 2.877 135 G HA2 -0.237 3.725 3.960 0.004 0.000 0.279 135 G HA3 -0.237 3.725 3.960 0.004 0.000 0.279 135 G C -0.741 174.315 174.900 0.261 0.000 1.431 135 G CA 0.080 45.262 45.100 0.137 0.000 0.883 135 G HN 0.583 nan 8.290 nan 0.000 0.547 136 Y N -3.226 117.101 120.300 0.045 0.000 2.609 136 Y HA 0.726 5.278 4.550 0.004 0.000 0.336 136 Y C 0.477 176.402 175.900 0.041 0.000 1.129 136 Y CA -1.177 56.956 58.100 0.055 0.000 1.040 136 Y CB 0.793 39.275 38.460 0.037 0.000 1.310 136 Y HN 0.453 nan 8.280 nan 0.000 0.460 137 L N 0.825 122.139 121.223 0.152 0.000 2.425 137 L HA 0.337 4.679 4.340 0.004 0.000 0.215 137 L C 0.024 176.953 176.870 0.098 0.000 1.065 137 L CA 0.503 55.378 54.840 0.059 0.000 0.842 137 L CB 0.293 42.411 42.059 0.099 0.000 1.033 137 L HN 0.832 nan 8.230 nan 0.000 0.474 138 E N -0.433 119.910 120.200 0.239 0.000 2.430 138 E HA 0.740 5.093 4.350 0.004 0.000 0.279 138 E C -1.465 175.166 176.600 0.052 0.000 1.003 138 E CA -1.119 55.347 56.400 0.110 0.000 0.801 138 E CB 2.435 32.200 29.700 0.109 0.000 1.313 138 E HN -0.122 nan 8.360 nan 0.000 0.459 139 A N 1.380 123.971 122.820 -0.382 0.000 2.480 139 A HA 0.589 4.912 4.320 0.004 0.000 0.289 139 A C -2.127 175.115 177.584 -0.571 0.000 1.044 139 A CA -0.655 51.177 52.037 -0.342 0.000 0.761 139 A CB 0.690 19.516 19.000 -0.289 0.000 1.289 139 A HN 0.527 nan 8.150 nan 0.000 0.401 140 Y N 0.405 120.721 120.300 0.027 0.000 2.442 140 Y HA 0.535 5.088 4.550 0.004 0.000 0.344 140 Y C 0.352 176.263 175.900 0.018 0.000 0.976 140 Y CA -0.719 57.399 58.100 0.030 0.000 1.040 140 Y CB 1.852 40.342 38.460 0.049 0.000 1.228 140 Y HN 0.800 nan 8.280 nan 0.000 0.451 141 E N 1.608 121.898 120.200 0.150 0.000 2.417 141 E HA 0.197 4.549 4.350 0.004 0.000 0.261 141 E C -0.919 175.743 176.600 0.103 0.000 1.000 141 E CA -0.132 56.327 56.400 0.097 0.000 0.919 141 E CB 0.619 30.362 29.700 0.070 0.000 0.955 141 E HN 0.475 nan 8.360 nan 0.000 0.455 142 V N 5.777 125.733 119.914 0.071 0.000 2.222 142 V HA 0.032 4.154 4.120 0.004 0.000 0.253 142 V C 1.159 177.248 176.094 -0.008 0.000 1.210 142 V CA 0.476 62.797 62.300 0.034 0.000 1.079 142 V CB -0.115 31.726 31.823 0.029 0.000 1.265 142 V HN 0.891 nan 8.190 nan 0.000 0.494 143 T N -1.322 113.229 114.554 -0.005 0.000 3.014 143 T HA 0.078 4.430 4.350 0.004 0.000 0.250 143 T C 1.042 175.713 174.700 -0.049 0.000 1.060 143 T CA 0.384 62.471 62.100 -0.022 0.000 1.040 143 T CB 0.367 69.239 68.868 0.006 0.000 0.971 143 T HN 0.472 nan 8.240 nan 0.000 0.497 144 S N 3.483 119.144 115.700 -0.064 0.000 2.528 144 S HA 0.273 4.746 4.470 0.004 0.000 0.277 144 S C -1.479 173.034 174.600 -0.144 0.000 1.297 144 S CA -1.478 56.672 58.200 -0.083 0.000 1.052 144 S CB 1.040 64.202 63.200 -0.063 0.000 0.917 144 S HN 0.140 nan 8.310 nan 0.000 0.492 145 P HA 0.005 nan 4.420 nan 0.000 0.239 145 P C 0.358 177.552 177.300 -0.177 0.000 1.184 145 P CA 0.706 63.733 63.100 -0.122 0.000 0.760 145 P CB 0.076 31.733 31.700 -0.071 0.000 0.884 146 K N -0.223 120.021 120.400 -0.260 0.000 2.356 146 K HA 0.078 4.400 4.320 0.004 0.000 0.195 146 K C 1.599 177.685 176.600 -0.858 0.000 1.037 146 K CA 0.806 56.851 56.287 -0.403 0.000 1.014 146 K CB 0.420 32.754 32.500 -0.276 0.000 0.815 146 K HN 0.143 nan 8.250 nan 0.000 0.507 147 V N -1.624 117.824 119.914 -0.777 0.000 3.562 147 V HA 0.301 4.423 4.120 0.004 0.000 0.270 147 V C 0.570 176.458 176.094 -0.345 0.000 1.418 147 V CA -0.447 61.335 62.300 -0.863 0.000 1.033 147 V CB -0.197 31.161 31.823 -0.776 0.000 0.820 147 V HN 0.118 nan 8.190 nan 0.000 0.441 148 I N -2.321 118.093 120.570 -0.260 0.000 2.892 148 I HA 0.799 4.971 4.170 0.004 0.000 0.306 148 I C -3.033 173.001 176.117 -0.138 0.000 1.078 148 I CA -2.779 58.419 61.300 -0.169 0.000 1.032 148 I CB 1.995 39.893 38.000 -0.170 0.000 1.229 148 I HN -0.171 nan 8.210 nan 0.000 0.435 149 P HA 0.170 nan 4.420 nan 0.000 0.269 149 P C -0.067 177.192 177.300 -0.068 0.000 1.209 149 P CA -0.020 63.033 63.100 -0.077 0.000 0.776 149 P CB 0.691 32.355 31.700 -0.061 0.000 0.876 150 E N 0.891 121.061 120.200 -0.049 0.000 2.077 150 E HA -0.160 4.193 4.350 0.004 0.000 0.193 150 E C 0.254 176.844 176.600 -0.017 0.000 0.989 150 E CA 1.055 57.434 56.400 -0.034 0.000 0.800 150 E CB 0.102 29.787 29.700 -0.025 0.000 0.746 150 E HN 0.534 nan 8.360 nan 0.000 0.452 151 Q N 1.323 121.118 119.800 -0.007 0.000 2.607 151 Q HA 0.283 4.626 4.340 0.004 0.000 0.247 151 Q C -2.425 173.591 176.000 0.026 0.000 1.033 151 Q CA -1.622 54.189 55.803 0.014 0.000 0.769 151 Q CB 1.248 29.996 28.738 0.016 0.000 1.169 151 Q HN 0.103 nan 8.270 nan 0.000 0.508 152 P HA 0.106 nan 4.420 nan 0.000 0.278 152 P C -0.131 177.254 177.300 0.142 0.000 1.238 152 P CA -0.476 62.667 63.100 0.072 0.000 0.794 152 P CB 0.872 32.596 31.700 0.041 0.000 0.955 153 E N 4.160 124.442 120.200 0.136 0.000 2.614 153 E HA -0.038 4.314 4.350 0.004 0.000 0.245 153 E C -1.337 175.363 176.600 0.166 0.000 1.039 153 E CA -1.136 55.352 56.400 0.147 0.000 0.948 153 E CB 0.048 29.853 29.700 0.175 0.000 0.937 153 E HN 0.280 nan 8.360 nan 0.000 0.498 154 P HA -0.147 nan 4.420 nan 0.000 0.222 154 P C 0.675 177.880 177.300 -0.158 0.000 1.147 154 P CA 1.255 64.317 63.100 -0.063 0.000 0.790 154 P CB 0.125 31.797 31.700 -0.047 0.000 0.780 155 T N -6.459 108.081 114.554 -0.024 0.000 3.086 155 T HA 0.144 4.497 4.350 0.004 0.000 0.250 155 T C 0.340 175.074 174.700 0.058 0.000 1.074 155 T CA -0.170 61.909 62.100 -0.034 0.000 0.988 155 T CB -0.527 68.320 68.868 -0.035 0.000 0.988 155 T HN -0.163 nan 8.240 nan 0.000 0.530 156 F N 1.637 121.591 119.950 0.007 0.000 2.623 156 F HA 0.463 4.992 4.527 0.004 0.000 0.361 156 F C -0.044 175.837 175.800 0.135 0.000 1.469 156 F CA -2.814 55.229 58.000 0.072 0.000 1.126 156 F CB -0.027 39.015 39.000 0.070 0.000 1.221 156 F HN 0.003 nan 8.300 nan 0.000 0.536 157 Y N -0.358 119.962 120.300 0.033 0.000 2.483 157 Y HA -0.136 4.417 4.550 0.004 0.000 0.291 157 Y C 2.453 178.249 175.900 -0.173 0.000 1.143 157 Y CA 0.904 58.793 58.100 -0.351 0.000 1.289 157 Y CB -0.850 36.959 38.460 -1.085 0.000 0.983 157 Y HN 0.132 nan 8.280 nan 0.000 0.556 158 S N -0.643 115.290 115.700 0.389 0.000 2.383 158 S HA -0.155 4.318 4.470 0.004 0.000 0.227 158 S C 2.197 176.924 174.600 0.212 0.000 1.026 158 S CA 1.063 59.552 58.200 0.481 0.000 0.981 158 S CB -0.035 63.535 63.200 0.617 0.000 0.818 158 S HN 0.455 nan 8.310 nan 0.000 0.472 159 R N 1.026 121.459 120.500 -0.111 0.000 2.062 159 R HA -0.001 4.341 4.340 0.004 0.000 0.226 159 R C 1.771 177.911 176.300 -0.268 0.000 1.125 159 R CA 1.202 56.996 56.100 -0.510 0.000 0.966 159 R CB -0.008 29.448 30.300 -1.406 0.000 0.861 159 R HN 0.271 nan 8.270 nan 0.000 0.433 160 E N -0.314 119.776 120.200 -0.183 0.000 2.190 160 E HA -0.040 4.312 4.350 0.004 0.000 0.191 160 E C 1.574 178.062 176.600 -0.186 0.000 0.978 160 E CA 0.621 56.921 56.400 -0.167 0.000 0.839 160 E CB 0.307 29.937 29.700 -0.116 0.000 0.787 160 E HN 0.333 nan 8.360 nan 0.000 0.473 161 M N -0.004 119.484 119.600 -0.186 0.000 2.333 161 M HA 0.120 4.603 4.480 0.004 0.000 0.257 161 M C 1.602 177.927 176.300 0.043 0.000 1.078 161 M CA 0.137 55.348 55.300 -0.148 0.000 1.005 161 M CB 0.705 33.131 32.600 -0.291 0.000 1.444 161 M HN -0.105 nan 8.290 nan 0.000 0.496 162 V N -1.273 118.679 119.914 0.063 0.000 3.161 162 V HA 0.297 4.420 4.120 0.004 0.000 0.221 162 V C 2.238 178.311 176.094 -0.035 0.000 1.296 162 V CA 0.959 63.318 62.300 0.099 0.000 1.306 162 V CB -0.797 31.177 31.823 0.251 0.000 1.171 162 V HN 0.260 nan 8.190 nan 0.000 0.513 163 A N 0.642 123.398 122.820 -0.106 0.000 1.877 163 A HA -0.130 4.192 4.320 0.004 0.000 0.216 163 A C 2.111 179.548 177.584 -0.244 0.000 1.186 163 A CA 2.115 53.980 52.037 -0.287 0.000 0.620 163 A CB -0.585 18.211 19.000 -0.340 0.000 0.822 163 A HN 0.487 nan 8.150 nan 0.000 0.443 164 I N -0.029 120.433 120.570 -0.180 0.000 2.113 164 I HA -0.171 4.001 4.170 0.004 0.000 0.238 164 I C -0.497 175.592 176.117 -0.047 0.000 1.070 164 I CA 1.498 62.720 61.300 -0.130 0.000 1.332 164 I CB -1.450 36.493 38.000 -0.095 0.000 1.044 164 I HN 0.185 nan 8.210 nan 0.000 0.402 165 P HA -0.222 nan 4.420 nan 0.000 0.215 165 P C 1.902 179.196 177.300 -0.011 0.000 1.163 165 P CA 2.385 65.481 63.100 -0.005 0.000 0.894 165 P CB -0.187 31.493 31.700 -0.033 0.000 0.791 166 S N -0.541 115.120 115.700 -0.065 0.000 2.383 166 S HA -0.191 4.282 4.470 0.004 0.000 0.229 166 S C 2.096 176.624 174.600 -0.119 0.000 1.030 166 S CA 1.414 59.564 58.200 -0.084 0.000 1.002 166 S CB -1.517 61.605 63.200 -0.129 0.000 0.829 166 S HN 0.149 nan 8.310 nan 0.000 0.467 167 A N 2.122 124.832 122.820 -0.183 0.000 1.930 167 A HA -0.107 4.215 4.320 0.004 0.000 0.217 167 A C 2.157 179.613 177.584 -0.214 0.000 1.175 167 A CA 1.406 53.299 52.037 -0.240 0.000 0.627 167 A CB -1.089 17.717 19.000 -0.323 0.000 0.815 167 A HN 0.717 nan 8.150 nan 0.000 0.443 168 H N -0.151 118.847 119.070 -0.120 0.000 2.321 168 H HA -0.077 4.482 4.556 0.004 0.000 0.300 168 H C 2.093 177.434 175.328 0.021 0.000 1.087 168 H CA 1.841 57.841 56.048 -0.081 0.000 1.319 168 H CB -0.358 29.255 29.762 -0.248 0.000 1.379 168 H HN 0.426 nan 8.280 nan 0.000 0.501 169 L N 0.300 121.595 121.223 0.120 0.000 2.083 169 L HA -0.122 4.220 4.340 0.004 0.000 0.209 169 L C 2.938 179.830 176.870 0.035 0.000 1.083 169 L CA 0.845 55.749 54.840 0.107 0.000 0.752 169 L CB -0.463 41.642 42.059 0.078 0.000 0.899 169 L HN 0.200 nan 8.230 nan 0.000 0.433 170 A N 0.093 122.897 122.820 -0.026 0.000 1.933 170 A HA -0.118 4.204 4.320 0.004 0.000 0.218 170 A C 2.284 179.848 177.584 -0.034 0.000 1.175 170 A CA 1.687 53.688 52.037 -0.060 0.000 0.628 170 A CB -0.578 18.354 19.000 -0.113 0.000 0.814 170 A HN 0.386 nan 8.150 nan 0.000 0.444 171 A N -1.827 120.985 122.820 -0.014 0.000 2.278 171 A HA 0.439 4.762 4.320 0.004 0.000 0.212 171 A C 1.560 179.173 177.584 0.048 0.000 1.213 171 A CA 1.039 53.079 52.037 0.005 0.000 0.840 171 A CB -0.962 18.032 19.000 -0.010 0.000 0.866 171 A HN 1.897 nan 8.150 nan 0.000 0.489 172 G N -1.469 107.367 108.800 0.059 0.000 2.132 172 G HA2 -0.254 3.709 3.960 0.004 0.000 0.228 172 G HA3 -0.254 3.709 3.960 0.004 0.000 0.228 172 G C -0.020 174.919 174.900 0.065 0.000 1.000 172 G CA -0.011 45.115 45.100 0.044 0.000 0.693 172 G HN 0.659 nan 8.290 nan 0.000 0.515 173 F N 2.266 122.219 119.950 0.005 0.000 2.543 173 F HA 0.509 5.038 4.527 0.004 0.000 0.375 173 F C -1.444 174.337 175.800 -0.032 0.000 1.075 173 F CA -1.858 56.140 58.000 -0.003 0.000 1.225 173 F CB 0.763 39.778 39.000 0.026 0.000 1.099 173 F HN -0.010 nan 8.300 nan 0.000 0.561 174 P HA -0.058 nan 4.420 nan 0.000 0.262 174 P C 0.600 177.790 177.300 -0.183 0.000 1.199 174 P CA 0.012 62.915 63.100 -0.328 0.000 0.763 174 P CB 0.711 32.151 31.700 -0.433 0.000 0.790 175 L N 4.616 125.795 121.223 -0.073 0.000 2.081 175 L HA -0.238 4.104 4.340 0.004 0.000 0.212 175 L C 1.995 178.640 176.870 -0.375 0.000 1.080 175 L CA 2.614 57.425 54.840 -0.048 0.000 0.754 175 L CB -1.206 40.891 42.059 0.064 0.000 0.893 175 L HN 0.406 nan 8.230 nan 0.000 0.433 176 S N -1.938 113.437 115.700 -0.542 0.000 2.489 176 S HA -0.078 4.395 4.470 0.004 0.000 0.228 176 S C 1.527 175.757 174.600 -0.617 0.000 0.995 176 S CA 0.788 58.358 58.200 -1.050 0.000 0.934 176 S CB -0.546 62.379 63.200 -0.459 0.000 0.771 176 S HN 0.674 nan 8.310 nan 0.000 0.522 177 E N 1.060 121.072 120.200 -0.313 0.000 2.465 177 E HA 0.088 4.441 4.350 0.004 0.000 0.191 177 E C 1.725 178.394 176.600 0.115 0.000 1.053 177 E CA 0.366 56.703 56.400 -0.106 0.000 0.869 177 E CB 0.470 30.061 29.700 -0.181 0.000 0.977 177 E HN 0.626 nan 8.360 nan 0.000 0.483 178 V N -2.614 117.340 119.914 0.067 0.000 2.871 178 V HA 0.262 4.384 4.120 0.004 0.000 0.256 178 V C 0.827 176.940 176.094 0.033 0.000 1.082 178 V CA 1.096 63.440 62.300 0.074 0.000 1.105 178 V CB 0.059 31.912 31.823 0.050 0.000 0.713 178 V HN 0.165 nan 8.190 nan 0.000 0.473 179 G N 0.661 109.485 108.800 0.039 0.000 2.335 179 G HA2 0.375 4.337 3.960 0.004 0.000 0.291 179 G HA3 0.375 4.337 3.960 0.004 0.000 0.291 179 G C -0.747 174.241 174.900 0.146 0.000 1.261 179 G CA -0.691 44.456 45.100 0.079 0.000 0.871 179 G HN 0.742 nan 8.290 nan 0.000 0.491 180 R N 0.236 120.829 120.500 0.156 0.000 2.560 180 R HA 0.569 4.911 4.340 0.004 0.000 0.270 180 R C -2.395 174.061 176.300 0.260 0.000 1.074 180 R CA -1.160 55.047 56.100 0.179 0.000 1.140 180 R CB 1.072 31.432 30.300 0.101 0.000 1.073 180 R HN 0.302 nan 8.270 nan 0.000 0.527 181 P HA 0.047 nan 4.420 nan 0.000 0.270 181 P C -0.543 176.737 177.300 -0.032 0.000 1.242 181 P CA 0.120 63.236 63.100 0.026 0.000 0.768 181 P CB 0.562 32.280 31.700 0.029 0.000 0.820 182 L N 2.884 124.051 121.223 -0.094 0.000 2.417 182 L HA 0.250 4.592 4.340 0.004 0.000 0.268 182 L C 1.354 178.159 176.870 -0.108 0.000 1.158 182 L CA -0.287 54.494 54.840 -0.098 0.000 0.819 182 L CB 0.265 42.261 42.059 -0.106 0.000 1.112 182 L HN 0.346 nan 8.230 nan 0.000 0.458 183 E N 0.408 120.522 120.200 -0.143 0.000 2.330 183 E HA 0.007 4.359 4.350 0.004 0.000 0.256 183 E C 0.060 176.593 176.600 -0.112 0.000 1.146 183 E CA -0.492 55.845 56.400 -0.105 0.000 0.945 183 E CB 0.995 30.634 29.700 -0.103 0.000 1.182 183 E HN 0.565 nan 8.360 nan 0.000 0.480 184 D N -0.268 120.146 120.400 0.023 0.000 2.144 184 D HA -0.192 4.451 4.640 0.004 0.000 0.199 184 D C 1.682 177.995 176.300 0.021 0.000 0.984 184 D CA 1.343 55.395 54.000 0.087 0.000 0.834 184 D CB 0.128 41.012 40.800 0.139 0.000 0.955 184 D HN 0.513 nan 8.370 nan 0.000 0.465 185 H N -0.503 118.583 119.070 0.027 0.000 2.529 185 H HA 0.116 4.674 4.556 0.004 0.000 0.277 185 H C 1.170 176.503 175.328 0.009 0.000 0.999 185 H CA 0.785 56.841 56.048 0.013 0.000 1.256 185 H CB -0.233 29.536 29.762 0.011 0.000 1.402 185 H HN 0.288 nan 8.280 nan 0.000 0.566 186 E N 1.049 121.001 120.200 -0.412 0.000 2.435 186 E HA 0.130 4.482 4.350 0.004 0.000 0.195 186 E C 0.158 176.689 176.600 -0.115 0.000 1.029 186 E CA -0.022 56.233 56.400 -0.241 0.000 0.865 186 E CB 0.307 29.832 29.700 -0.291 0.000 0.833 186 E HN 0.481 nan 8.360 nan 0.000 0.510 187 I N 2.219 122.725 120.570 -0.106 0.000 2.281 187 I HA 0.044 4.216 4.170 0.004 0.000 0.293 187 I C -0.079 176.002 176.117 -0.059 0.000 1.085 187 I CA -0.592 60.653 61.300 -0.093 0.000 1.257 187 I CB 0.921 38.835 38.000 -0.145 0.000 1.430 187 I HN -0.236 nan 8.210 nan 0.000 0.489 188 V N 6.655 126.547 119.914 -0.037 0.000 2.694 188 V HA 0.019 4.141 4.120 0.004 0.000 0.306 188 V C 0.538 176.608 176.094 -0.039 0.000 1.054 188 V CA 0.267 62.559 62.300 -0.013 0.000 1.161 188 V CB 0.189 32.020 31.823 0.014 0.000 0.916 188 V HN 0.632 nan 8.190 nan 0.000 0.490 189 R N 3.220 123.695 120.500 -0.042 0.000 2.803 189 R HA 0.681 5.023 4.340 0.004 0.000 0.276 189 R C -0.771 175.506 176.300 -0.039 0.000 0.978 189 R CA -0.566 55.457 56.100 -0.129 0.000 0.939 189 R CB 1.769 31.977 30.300 -0.154 0.000 1.179 189 R HN 0.644 nan 8.270 nan 0.000 0.472 190 F N 0.058 119.999 119.950 -0.015 0.000 2.443 190 F HA 0.521 5.050 4.527 0.004 0.000 0.335 190 F C -0.101 175.691 175.800 -0.013 0.000 1.104 190 F CA -1.464 56.530 58.000 -0.011 0.000 1.013 190 F CB 0.819 39.812 39.000 -0.012 0.000 1.136 190 F HN 0.559 nan 8.300 nan 0.000 0.470 191 N N 2.304 121.091 118.700 0.146 0.000 2.514 191 N HA 0.276 5.018 4.740 0.004 0.000 0.277 191 N C -0.803 174.810 175.510 0.170 0.000 1.126 191 N CA -0.896 52.193 53.050 0.064 0.000 0.978 191 N CB 0.916 39.427 38.487 0.039 0.000 1.106 191 N HN 0.704 nan 8.380 nan 0.000 0.461 192 R N 2.154 122.712 120.500 0.096 0.000 2.288 192 R HA 0.185 4.527 4.340 0.004 0.000 0.330 192 R C -2.011 174.338 176.300 0.080 0.000 1.069 192 R CA -1.469 54.711 56.100 0.133 0.000 0.941 192 R CB 0.175 30.519 30.300 0.073 0.000 0.998 192 R HN 0.582 nan 8.270 nan 0.000 0.452 193 P HA -0.068 nan 4.420 nan 0.000 0.261 193 P C -1.019 176.306 177.300 0.040 0.000 1.183 193 P CA 0.290 63.419 63.100 0.049 0.000 0.761 193 P CB 0.818 32.542 31.700 0.039 0.000 0.785 194 A N 3.354 126.191 122.820 0.030 0.000 2.303 194 A HA 0.398 4.720 4.320 0.004 0.000 0.317 194 A C -0.149 177.450 177.584 0.024 0.000 1.149 194 A CA -0.723 51.329 52.037 0.025 0.000 0.822 194 A CB 0.700 19.708 19.000 0.015 0.000 1.131 194 A HN 0.376 nan 8.150 nan 0.000 0.493 195 V N 3.985 123.915 119.914 0.027 0.000 2.416 195 V HA 0.010 4.132 4.120 0.004 0.000 0.267 195 V C 0.951 177.053 176.094 0.014 0.000 1.007 195 V CA 0.240 62.555 62.300 0.025 0.000 1.102 195 V CB -1.292 30.548 31.823 0.028 0.000 1.035 195 V HN 1.002 nan 8.190 nan 0.000 0.473 196 E N 4.905 125.113 120.200 0.013 0.000 2.622 196 E HA 0.449 4.802 4.350 0.004 0.000 0.255 196 E C -0.272 176.331 176.600 0.005 0.000 1.313 196 E CA -0.895 55.510 56.400 0.008 0.000 1.011 196 E CB 1.155 30.860 29.700 0.008 0.000 1.173 196 E HN 0.619 nan 8.360 nan 0.000 0.601 197 Q N 0.331 120.132 119.800 0.003 0.000 2.280 197 Q HA 0.191 4.534 4.340 0.004 0.000 0.259 197 Q C -2.242 173.758 176.000 -0.000 0.000 0.964 197 Q CA -0.485 55.318 55.803 -0.000 0.000 0.844 197 Q CB 1.805 30.541 28.738 -0.003 0.000 1.334 197 Q HN 0.492 nan 8.270 nan 0.000 0.423 198 D N 3.453 123.853 120.400 0.000 0.000 2.454 198 D HA 0.562 5.205 4.640 0.004 0.000 0.247 198 D C 0.648 176.947 176.300 -0.002 0.000 1.129 198 D CA 1.080 55.080 54.000 -0.000 0.000 0.877 198 D CB 0.778 41.579 40.800 0.001 0.000 1.082 198 D HN 0.855 nan 8.370 nan 0.000 0.537 199 G N 3.984 112.782 108.800 -0.003 0.000 2.536 199 G HA2 -0.314 3.649 3.960 0.004 0.000 0.277 199 G HA3 -0.314 3.649 3.960 0.004 0.000 0.277 199 G C 0.787 175.684 174.900 -0.005 0.000 1.155 199 G CA 0.249 45.346 45.100 -0.004 0.000 0.960 199 G HN 0.506 nan 8.290 nan 0.000 0.544 200 E N 1.346 121.543 120.200 -0.006 0.000 2.460 200 E HA 0.445 4.798 4.350 0.004 0.000 0.200 200 E C 1.532 178.127 176.600 -0.008 0.000 1.011 200 E CA 0.408 56.803 56.400 -0.008 0.000 0.912 200 E CB 0.339 30.034 29.700 -0.009 0.000 0.953 200 E HN 0.814 nan 8.360 nan 0.000 0.494 201 A N 1.328 124.145 122.820 -0.004 0.000 2.483 201 A HA 0.249 4.572 4.320 0.004 0.000 0.238 201 A C -0.110 177.473 177.584 -0.002 0.000 1.070 201 A CA 0.190 52.226 52.037 -0.002 0.000 0.770 201 A CB 0.252 19.254 19.000 0.002 0.000 1.008 201 A HN 0.180 nan 8.150 nan 0.000 0.497 202 L N 2.493 123.716 121.223 -0.001 0.000 2.307 202 L HA 0.463 4.806 4.340 0.004 0.000 0.284 202 L C -0.892 175.983 176.870 0.009 0.000 1.023 202 L CA -0.728 54.112 54.840 0.001 0.000 0.810 202 L CB 1.950 44.006 42.059 -0.005 0.000 1.231 202 L HN 0.435 nan 8.230 nan 0.000 0.423 203 V N 3.382 123.303 119.914 0.011 0.000 2.284 203 V HA 0.538 4.661 4.120 0.004 0.000 0.274 203 V C 0.526 176.632 176.094 0.021 0.000 1.023 203 V CA -0.287 62.022 62.300 0.016 0.000 0.808 203 V CB 0.843 32.674 31.823 0.013 0.000 1.035 203 V HN 0.954 nan 8.190 nan 0.000 0.445 204 G N 3.361 112.176 108.800 0.026 0.000 3.175 204 G HA2 0.845 4.807 3.960 0.004 0.000 0.153 204 G HA3 0.845 4.807 3.960 0.004 0.000 0.153 204 G C -0.512 174.406 174.900 0.030 0.000 1.216 204 G CA -0.097 45.022 45.100 0.032 0.000 0.943 204 G HN 0.962 nan 8.290 nan 0.000 0.611 205 V N -2.653 117.280 119.914 0.031 0.000 3.049 205 V HA 0.680 4.802 4.120 0.004 0.000 0.309 205 V C -0.279 175.831 176.094 0.028 0.000 1.148 205 V CA -1.120 61.196 62.300 0.026 0.000 0.990 205 V CB 1.448 33.280 31.823 0.016 0.000 1.039 205 V HN 0.547 nan 8.190 nan 0.000 0.430 206 V N 3.371 123.302 119.914 0.028 0.000 2.450 206 V HA 0.156 4.279 4.120 0.004 0.000 0.281 206 V C 1.732 177.836 176.094 0.017 0.000 1.019 206 V CA 1.111 63.428 62.300 0.030 0.000 1.062 206 V CB 0.517 32.354 31.823 0.023 0.000 0.979 206 V HN 1.269 nan 8.190 nan 0.000 0.477 207 S N 3.796 119.511 115.700 0.024 0.000 2.458 207 S HA 0.437 4.909 4.470 0.004 0.000 0.223 207 S C 0.630 175.233 174.600 0.006 0.000 1.019 207 S CA 0.404 58.599 58.200 -0.008 0.000 0.937 207 S CB 0.303 63.466 63.200 -0.061 0.000 0.788 207 S HN 1.319 nan 8.310 nan 0.000 0.511 208 A N 0.626 123.471 122.820 0.042 0.000 2.594 208 A HA 0.595 4.917 4.320 0.004 0.000 0.296 208 A C -1.273 176.218 177.584 -0.155 0.000 1.056 208 A CA -0.822 51.194 52.037 -0.035 0.000 0.693 208 A CB 0.657 19.656 19.000 -0.002 0.000 1.278 208 A HN 0.222 nan 8.150 nan 0.000 0.408 209 I N 2.100 122.504 120.570 -0.277 0.000 2.312 209 I HA 0.212 4.385 4.170 0.004 0.000 0.291 209 I C -0.099 175.558 176.117 -0.766 0.000 1.031 209 I CA -0.140 60.876 61.300 -0.474 0.000 1.293 209 I CB 0.919 38.650 38.000 -0.447 0.000 1.403 209 I HN 0.707 nan 8.210 nan 0.000 0.484 210 D N 6.905 126.834 120.400 -0.784 0.000 2.435 210 D HA 0.069 4.712 4.640 0.004 0.000 0.230 210 D C 0.178 176.239 176.300 -0.398 0.000 1.215 210 D CA -0.014 53.491 54.000 -0.825 0.000 0.947 210 D CB 0.164 40.354 40.800 -1.018 0.000 1.048 210 D HN 0.262 nan 8.370 nan 0.000 0.512 211 H N 3.403 122.360 119.070 -0.188 0.000 2.629 211 H HA 0.193 4.751 4.556 0.004 0.000 0.357 211 H C -1.441 173.691 175.328 -0.328 0.000 1.121 211 H CA -1.603 54.356 56.048 -0.148 0.000 1.406 211 H CB 0.858 30.551 29.762 -0.115 0.000 1.456 211 H HN 0.398 nan 8.280 nan 0.000 0.579 212 P HA 0.076 nan 4.420 nan 0.000 0.257 212 P C 0.465 177.634 177.300 -0.218 0.000 1.325 212 P CA 0.315 63.209 63.100 -0.343 0.000 0.850 212 P CB -0.025 31.379 31.700 -0.493 0.000 1.324 213 F N -0.251 119.767 119.950 0.114 0.000 2.569 213 F HA 0.330 4.859 4.527 0.004 0.000 0.295 213 F C 1.900 177.702 175.800 0.004 0.000 1.115 213 F CA 0.671 58.694 58.000 0.037 0.000 1.450 213 F CB -0.982 37.961 39.000 -0.094 0.000 1.107 213 F HN 0.055 nan 8.300 nan 0.000 0.563 214 G N 0.707 109.492 108.800 -0.024 0.000 2.137 214 G HA2 -0.273 3.689 3.960 0.004 0.000 0.237 214 G HA3 -0.273 3.689 3.960 0.004 0.000 0.237 214 G C -0.243 174.469 174.900 -0.313 0.000 1.002 214 G CA -0.336 44.406 45.100 -0.597 0.000 0.702 214 G HN 0.274 nan 8.290 nan 0.000 0.515 215 N N 0.059 118.674 118.700 -0.142 0.000 2.458 215 N HA 0.371 5.113 4.740 0.004 0.000 0.270 215 N C 0.297 175.761 175.510 -0.076 0.000 1.102 215 N CA -0.112 52.943 53.050 0.009 0.000 0.967 215 N CB 1.885 40.521 38.487 0.249 0.000 1.078 215 N HN 0.080 nan 8.380 nan 0.000 0.471 216 V N 3.347 123.273 119.914 0.020 0.000 2.408 216 V HA 0.128 4.251 4.120 0.004 0.000 0.267 216 V C -0.316 175.888 176.094 0.183 0.000 1.047 216 V CA -0.590 61.713 62.300 0.004 0.000 0.937 216 V CB -0.086 31.716 31.823 -0.035 0.000 0.999 216 V HN 0.503 nan 8.190 nan 0.000 0.472 217 W N 3.869 125.132 121.300 -0.062 0.000 2.361 217 W HA 0.557 5.219 4.660 0.003 0.000 0.309 217 W C 0.735 177.208 176.519 -0.077 0.000 1.122 217 W CA -0.985 56.315 57.345 -0.075 0.000 1.208 217 W CB 1.359 30.785 29.460 -0.057 0.000 1.246 217 W HN 0.658 nan 8.180 nan 0.000 0.490 218 T N -0.179 114.447 114.554 0.119 0.000 2.936 218 T HA 0.187 4.540 4.350 0.004 0.000 0.282 218 T C 0.958 175.700 174.700 0.070 0.000 1.003 218 T CA -0.699 61.444 62.100 0.071 0.000 1.005 218 T CB 1.248 70.144 68.868 0.047 0.000 1.097 218 T HN 0.410 nan 8.240 nan 0.000 0.532 219 N N 0.526 119.266 118.700 0.066 0.000 2.461 219 N HA 0.023 4.766 4.740 0.004 0.000 0.188 219 N C 0.073 175.777 175.510 0.323 0.000 1.134 219 N CA -0.092 53.017 53.050 0.098 0.000 0.878 219 N CB -0.624 37.888 38.487 0.043 0.000 0.972 219 N HN 0.720 nan 8.380 nan 0.000 0.456 220 I N 1.688 122.396 120.570 0.230 0.000 2.363 220 I HA 0.060 4.232 4.170 0.004 0.000 0.292 220 I C 0.417 176.591 176.117 0.095 0.000 1.075 220 I CA -0.504 60.877 61.300 0.137 0.000 1.333 220 I CB -0.002 38.020 38.000 0.037 0.000 1.415 220 I HN 0.078 nan 8.210 nan 0.000 0.502 221 H N 5.555 124.526 119.070 -0.165 0.000 2.505 221 H HA 0.268 4.827 4.556 0.004 0.000 0.355 221 H C 1.302 176.416 175.328 -0.356 0.000 1.179 221 H CA -0.288 55.429 56.048 -0.551 0.000 1.343 221 H CB 1.066 30.385 29.762 -0.738 0.000 1.501 221 H HN 0.490 nan 8.280 nan 0.000 0.569 222 R N 0.717 120.628 120.500 -0.983 0.000 2.159 222 R HA -0.253 4.090 4.340 0.004 0.000 0.249 222 R C 1.806 177.896 176.300 -0.351 0.000 1.136 222 R CA 2.765 58.477 56.100 -0.648 0.000 0.951 222 R CB -0.998 28.877 30.300 -0.708 0.000 0.876 222 R HN 0.890 nan 8.270 nan 0.000 0.440 223 T N -1.082 113.357 114.554 -0.192 0.000 2.759 223 T HA -0.165 4.187 4.350 0.004 0.000 0.269 223 T C 1.491 176.154 174.700 -0.062 0.000 1.042 223 T CA 1.770 63.845 62.100 -0.042 0.000 1.140 223 T CB -0.388 68.515 68.868 0.057 0.000 0.864 223 T HN 0.332 nan 8.240 nan 0.000 0.455 224 D N 1.367 121.732 120.400 -0.058 0.000 2.097 224 D HA -0.013 4.629 4.640 0.004 0.000 0.195 224 D C 2.235 178.487 176.300 -0.081 0.000 0.989 224 D CA 1.218 55.185 54.000 -0.055 0.000 0.827 224 D CB -0.219 40.561 40.800 -0.032 0.000 0.966 224 D HN 0.425 nan 8.370 nan 0.000 0.456 225 L N 0.885 122.033 121.223 -0.125 0.000 1.994 225 L HA -0.093 4.250 4.340 0.004 0.000 0.208 225 L C 0.968 177.765 176.870 -0.122 0.000 1.071 225 L CA 0.889 55.647 54.840 -0.136 0.000 0.745 225 L CB -0.520 41.422 42.059 -0.196 0.000 0.892 225 L HN -0.099 nan 8.230 nan 0.000 0.431 226 E N 1.045 121.164 120.200 -0.134 0.000 2.465 226 E HA -0.081 4.272 4.350 0.004 0.000 0.260 226 E C 0.145 176.701 176.600 -0.073 0.000 0.980 226 E CA -0.063 56.276 56.400 -0.101 0.000 0.927 226 E CB 0.304 29.944 29.700 -0.100 0.000 0.934 226 E HN 0.023 nan 8.360 nan 0.000 0.459 227 K N 0.785 121.150 120.400 -0.058 0.000 3.341 227 K HA -0.244 4.078 4.320 0.004 0.000 0.305 227 K C 0.225 176.800 176.600 -0.042 0.000 1.270 227 K CA 1.086 57.346 56.287 -0.044 0.000 0.897 227 K CB -1.857 30.619 32.500 -0.039 0.000 1.264 227 K HN 0.593 nan 8.250 nan 0.000 0.468 228 A N -0.820 121.971 122.820 -0.049 0.000 2.303 228 A HA 0.547 4.869 4.320 0.004 0.000 0.217 228 A C 1.531 179.089 177.584 -0.042 0.000 1.205 228 A CA 1.133 53.145 52.037 -0.042 0.000 0.875 228 A CB 0.303 19.276 19.000 -0.046 0.000 0.910 228 A HN 1.004 nan 8.150 nan 0.000 0.501 229 G N -0.550 108.221 108.800 -0.048 0.000 2.141 229 G HA2 -0.202 3.760 3.960 0.004 0.000 0.242 229 G HA3 -0.202 3.760 3.960 0.004 0.000 0.242 229 G C 0.039 174.907 174.900 -0.053 0.000 0.982 229 G CA 0.219 45.293 45.100 -0.044 0.000 0.662 229 G HN 0.458 nan 8.290 nan 0.000 0.527 230 I N 1.912 122.438 120.570 -0.074 0.000 2.301 230 I HA 0.553 4.726 4.170 0.004 0.000 0.292 230 I C 1.103 177.139 176.117 -0.135 0.000 1.046 230 I CA 0.141 61.386 61.300 -0.092 0.000 1.282 230 I CB 1.020 38.962 38.000 -0.096 0.000 1.409 230 I HN 0.176 nan 8.210 nan 0.000 0.484 231 G N 4.480 113.213 108.800 -0.112 0.000 2.735 231 G HA2 0.454 4.416 3.960 0.004 0.000 0.301 231 G HA3 0.454 4.416 3.960 0.004 0.000 0.301 231 G C -1.257 173.573 174.900 -0.117 0.000 1.279 231 G CA -0.580 44.440 45.100 -0.133 0.000 1.019 231 G HN 0.278 nan 8.290 nan 0.000 0.497 232 Y N 0.309 120.584 120.300 -0.042 0.000 2.650 232 Y HA 0.320 4.873 4.550 0.005 0.000 0.331 232 Y C 1.557 177.443 175.900 -0.024 0.000 1.165 232 Y CA 1.749 59.828 58.100 -0.035 0.000 1.473 232 Y CB 0.882 39.319 38.460 -0.039 0.000 1.224 232 Y HN 1.032 nan 8.280 nan 0.000 0.533 233 G N 1.677 110.566 108.800 0.149 0.000 2.179 233 G HA2 -0.161 3.801 3.960 0.004 0.000 0.220 233 G HA3 -0.161 3.801 3.960 0.004 0.000 0.220 233 G C 0.239 175.165 174.900 0.044 0.000 0.990 233 G CA -0.356 44.794 45.100 0.084 0.000 0.646 233 G HN 1.003 nan 8.290 nan 0.000 0.517 234 A N 0.551 123.384 122.820 0.022 0.000 2.488 234 A HA 0.656 4.979 4.320 0.004 0.000 0.249 234 A C 0.765 178.357 177.584 0.013 0.000 1.083 234 A CA 0.128 52.168 52.037 0.005 0.000 0.768 234 A CB 0.155 19.142 19.000 -0.021 0.000 1.017 234 A HN 0.482 nan 8.150 nan 0.000 0.496 235 R N 1.655 122.165 120.500 0.016 0.000 2.296 235 R HA 0.367 4.710 4.340 0.004 0.000 0.323 235 R C -0.963 175.349 176.300 0.021 0.000 1.067 235 R CA 0.219 56.334 56.100 0.024 0.000 0.946 235 R CB 0.200 30.514 30.300 0.024 0.000 0.991 235 R HN 0.646 nan 8.270 nan 0.000 0.448 236 L N 3.412 124.653 121.223 0.030 0.000 2.329 236 L HA 0.510 4.853 4.340 0.004 0.000 0.279 236 L C 0.128 177.028 176.870 0.050 0.000 1.014 236 L CA -0.768 54.089 54.840 0.028 0.000 0.814 236 L CB 1.852 43.922 42.059 0.019 0.000 1.257 236 L HN 0.454 nan 8.230 nan 0.000 0.424 237 R N 3.527 124.054 120.500 0.044 0.000 2.265 237 R HA 0.608 4.950 4.340 0.004 0.000 0.328 237 R C -1.612 174.729 176.300 0.069 0.000 0.969 237 R CA -0.663 55.473 56.100 0.060 0.000 0.832 237 R CB 1.242 31.564 30.300 0.037 0.000 1.139 237 R HN 0.476 nan 8.270 nan 0.000 0.457 238 L N 3.470 124.763 121.223 0.117 0.000 2.362 238 L HA 0.560 4.903 4.340 0.004 0.000 0.275 238 L C -1.378 175.607 176.870 0.192 0.000 0.998 238 L CA 0.050 54.968 54.840 0.130 0.000 0.820 238 L CB 2.465 44.596 42.059 0.120 0.000 1.270 238 L HN 0.641 nan 8.230 nan 0.000 0.415 239 T N 6.175 120.809 114.554 0.134 0.000 2.824 239 T HA 0.676 5.028 4.350 0.004 0.000 0.282 239 T C -0.605 174.169 174.700 0.124 0.000 0.993 239 T CA -0.375 61.795 62.100 0.118 0.000 0.967 239 T CB 1.156 70.052 68.868 0.047 0.000 0.960 239 T HN 0.503 nan 8.240 nan 0.000 0.441 240 L N 2.379 123.696 121.223 0.157 0.000 2.365 240 L HA 0.539 4.881 4.340 0.004 0.000 0.273 240 L C 0.432 177.355 176.870 0.088 0.000 1.000 240 L CA -0.825 54.095 54.840 0.133 0.000 0.819 240 L CB 1.405 43.577 42.059 0.188 0.000 1.284 240 L HN 0.646 nan 8.230 nan 0.000 0.418 241 D N 2.135 122.572 120.400 0.062 0.000 3.079 241 D HA -0.191 4.452 4.640 0.004 0.000 0.214 241 D C 1.199 177.513 176.300 0.023 0.000 1.145 241 D CA 1.686 55.711 54.000 0.041 0.000 0.958 241 D CB -0.633 40.193 40.800 0.043 0.000 1.117 241 D HN 1.119 nan 8.370 nan 0.000 0.416 242 G N -2.145 106.669 108.800 0.024 0.000 2.196 242 G HA2 -0.367 3.595 3.960 0.004 0.000 0.268 242 G HA3 -0.367 3.595 3.960 0.004 0.000 0.268 242 G C 1.060 175.955 174.900 -0.008 0.000 0.975 242 G CA 1.052 46.157 45.100 0.009 0.000 0.648 242 G HN 0.812 nan 8.290 nan 0.000 0.538 243 V N -0.341 119.564 119.914 -0.016 0.000 2.996 243 V HA 0.366 4.489 4.120 0.004 0.000 0.235 243 V C 1.343 177.381 176.094 -0.093 0.000 1.205 243 V CA 0.641 62.912 62.300 -0.048 0.000 1.225 243 V CB 0.291 32.087 31.823 -0.046 0.000 0.995 243 V HN 0.248 nan 8.190 nan 0.000 0.484 244 L N 3.774 124.939 121.223 -0.096 0.000 2.302 244 L HA 0.358 4.700 4.340 0.004 0.000 0.285 244 L C -2.507 174.196 176.870 -0.278 0.000 1.090 244 L CA -1.411 53.292 54.840 -0.229 0.000 0.866 244 L CB 0.941 42.901 42.059 -0.165 0.000 1.244 244 L HN 0.206 nan 8.230 nan 0.000 0.435 245 P HA 0.442 nan 4.420 nan 0.000 0.279 245 P C -1.089 175.867 177.300 -0.573 0.000 1.252 245 P CA -0.303 62.643 63.100 -0.257 0.000 0.811 245 P CB 0.859 32.464 31.700 -0.157 0.000 1.035 246 F N -0.752 119.212 119.950 0.023 0.000 2.588 246 F HA 0.317 4.847 4.527 0.004 0.000 0.314 246 F C 0.151 175.973 175.800 0.037 0.000 1.134 246 F CA -0.512 57.513 58.000 0.042 0.000 0.961 246 F CB 2.155 41.193 39.000 0.064 0.000 1.239 246 F HN 0.146 nan 8.300 nan 0.000 0.448 247 E N 2.394 122.718 120.200 0.207 0.000 2.176 247 E HA 0.830 5.182 4.350 0.004 0.000 0.267 247 E C -1.080 175.599 176.600 0.133 0.000 0.893 247 E CA -0.987 55.491 56.400 0.131 0.000 0.761 247 E CB 2.383 32.128 29.700 0.075 0.000 1.133 247 E HN 0.673 nan 8.360 nan 0.000 0.409 248 A N 3.962 126.847 122.820 0.108 0.000 2.594 248 A HA 0.521 4.843 4.320 0.004 0.000 0.296 248 A C -2.843 174.783 177.584 0.071 0.000 1.056 248 A CA -1.320 50.773 52.037 0.094 0.000 0.693 248 A CB 1.499 20.567 19.000 0.113 0.000 1.278 248 A HN 0.344 nan 8.150 nan 0.000 0.408 249 P HA 0.300 nan 4.420 nan 0.000 0.271 249 P C -0.399 176.941 177.300 0.067 0.000 1.218 249 P CA -0.167 62.966 63.100 0.056 0.000 0.780 249 P CB 0.694 32.427 31.700 0.055 0.000 0.901 250 L N 3.496 124.751 121.223 0.053 0.000 2.433 250 L HA 0.226 4.568 4.340 0.004 0.000 0.275 250 L C 0.568 177.549 176.870 0.184 0.000 1.128 250 L CA 0.870 55.746 54.840 0.061 0.000 0.875 250 L CB -0.361 41.662 42.059 -0.059 0.000 1.171 250 L HN 0.527 nan 8.230 nan 0.000 0.463 251 T N 2.023 116.701 114.554 0.205 0.000 2.942 251 T HA 0.610 4.962 4.350 0.004 0.000 0.289 251 T C -2.133 172.724 174.700 0.261 0.000 1.044 251 T CA -1.784 60.439 62.100 0.204 0.000 1.023 251 T CB 1.735 70.647 68.868 0.075 0.000 1.123 251 T HN 0.356 nan 8.240 nan 0.000 0.512 252 P HA 0.161 nan 4.420 nan 0.000 0.220 252 P C 0.569 177.802 177.300 -0.112 0.000 1.152 252 P CA 0.753 63.818 63.100 -0.058 0.000 0.812 252 P CB 0.187 31.694 31.700 -0.321 0.000 0.792 253 T N -3.574 110.849 114.554 -0.218 0.000 2.778 253 T HA 0.412 4.765 4.350 0.004 0.000 0.293 253 T C 0.071 174.485 174.700 -0.477 0.000 1.144 253 T CA -0.592 61.219 62.100 -0.481 0.000 1.010 253 T CB 0.102 68.784 68.868 -0.311 0.000 1.325 253 T HN -0.337 nan 8.240 nan 0.000 0.515 254 F N 1.143 120.938 119.950 -0.257 0.000 2.098 254 F HA 0.191 4.720 4.527 0.003 0.000 0.294 254 F C 2.846 178.578 175.800 -0.114 0.000 1.107 254 F CA 1.110 58.977 58.000 -0.221 0.000 1.234 254 F CB -1.150 37.700 39.000 -0.250 0.000 1.002 254 F HN 0.637 nan 8.300 nan 0.000 0.472 255 A N 0.136 123.019 122.820 0.106 0.000 2.084 255 A HA -0.227 4.095 4.320 0.004 0.000 0.221 255 A C 1.809 179.405 177.584 0.020 0.000 1.161 255 A CA 2.029 54.094 52.037 0.047 0.000 0.653 255 A CB -0.956 18.061 19.000 0.027 0.000 0.802 255 A HN 0.343 nan 8.150 nan 0.000 0.457 256 D N 0.067 120.466 120.400 -0.002 0.000 2.265 256 D HA -0.072 4.570 4.640 0.004 0.000 0.208 256 D C 2.103 178.415 176.300 0.020 0.000 0.977 256 D CA 1.210 55.208 54.000 -0.004 0.000 0.871 256 D CB -0.320 40.466 40.800 -0.024 0.000 0.925 256 D HN 0.501 nan 8.370 nan 0.000 0.485 257 A N 0.216 123.059 122.820 0.037 0.000 1.978 257 A HA 0.180 4.502 4.320 0.004 0.000 0.220 257 A C 1.673 179.284 177.584 0.044 0.000 1.170 257 A CA 2.112 54.181 52.037 0.053 0.000 0.636 257 A CB -0.417 18.626 19.000 0.071 0.000 0.810 257 A HN 0.393 nan 8.150 nan 0.000 0.448 258 G N -0.950 107.871 108.800 0.035 0.000 2.709 258 G HA2 -0.202 3.761 3.960 0.004 0.000 0.228 258 G HA3 -0.202 3.761 3.960 0.004 0.000 0.228 258 G C -0.326 174.591 174.900 0.028 0.000 1.215 258 G CA -0.137 44.980 45.100 0.028 0.000 1.003 258 G HN 0.636 nan 8.290 nan 0.000 0.584 259 E N 0.787 121.004 120.200 0.029 0.000 2.568 259 E HA 0.252 4.605 4.350 0.004 0.000 0.262 259 E C 0.618 177.234 176.600 0.027 0.000 0.961 259 E CA 0.188 56.603 56.400 0.026 0.000 0.945 259 E CB 0.546 30.263 29.700 0.029 0.000 0.924 259 E HN 0.461 nan 8.360 nan 0.000 0.467 260 I N 2.421 123.002 120.570 0.018 0.000 2.906 260 I HA -0.151 4.021 4.170 0.004 0.000 0.302 260 I C 1.582 177.710 176.117 0.018 0.000 1.220 260 I CA 1.636 62.943 61.300 0.012 0.000 1.441 260 I CB 0.028 38.031 38.000 0.004 0.000 1.336 260 I HN 0.935 nan 8.210 nan 0.000 0.565 261 G N 3.665 112.475 108.800 0.016 0.000 2.213 261 G HA2 -0.241 3.721 3.960 0.004 0.000 0.236 261 G HA3 -0.241 3.721 3.960 0.004 0.000 0.236 261 G C 0.248 175.177 174.900 0.049 0.000 0.991 261 G CA -0.429 44.685 45.100 0.024 0.000 0.629 261 G HN 0.559 nan 8.290 nan 0.000 0.517 262 N N 0.655 119.389 118.700 0.056 0.000 2.444 262 N HA 0.437 5.179 4.740 0.004 0.000 0.255 262 N C 0.591 176.158 175.510 0.095 0.000 1.255 262 N CA -0.328 52.770 53.050 0.079 0.000 0.933 262 N CB 0.407 38.935 38.487 0.069 0.000 1.143 262 N HN 0.116 nan 8.380 nan 0.000 0.453 263 I N 1.123 121.766 120.570 0.121 0.000 2.452 263 I HA 0.177 4.349 4.170 0.004 0.000 0.287 263 I C 0.453 176.642 176.117 0.121 0.000 1.079 263 I CA -0.733 60.643 61.300 0.128 0.000 1.387 263 I CB -0.521 37.591 38.000 0.187 0.000 1.404 263 I HN 0.386 nan 8.210 nan 0.000 0.522 264 A N 8.276 131.179 122.820 0.139 0.000 2.288 264 A HA 0.745 5.068 4.320 0.004 0.000 0.320 264 A C -0.283 177.441 177.584 0.234 0.000 1.217 264 A CA -0.533 51.603 52.037 0.166 0.000 0.840 264 A CB 0.600 19.688 19.000 0.147 0.000 1.179 264 A HN 0.629 nan 8.150 nan 0.000 0.504 265 I N 3.247 123.929 120.570 0.185 0.000 2.359 265 I HA 0.561 4.734 4.170 0.004 0.000 0.294 265 I C -0.359 175.876 176.117 0.197 0.000 0.987 265 I CA -0.435 60.958 61.300 0.155 0.000 1.225 265 I CB 1.064 39.105 38.000 0.068 0.000 1.366 265 I HN 0.833 nan 8.210 nan 0.000 0.466 266 Y N 4.422 124.703 120.300 -0.033 0.000 2.725 266 Y HA 0.706 5.259 4.550 0.005 0.000 0.333 266 Y C -2.044 173.807 175.900 -0.082 0.000 1.242 266 Y CA -1.407 56.659 58.100 -0.057 0.000 1.059 266 Y CB 1.117 39.493 38.460 -0.140 0.000 1.306 266 Y HN 0.243 nan 8.280 nan 0.000 0.454 267 L N 3.611 124.800 121.223 -0.057 0.000 2.307 267 L HA 0.423 4.765 4.340 0.004 0.000 0.284 267 L C -0.598 176.249 176.870 -0.037 0.000 1.023 267 L CA -0.914 53.815 54.840 -0.185 0.000 0.810 267 L CB 1.439 43.410 42.059 -0.147 0.000 1.231 267 L HN 0.849 nan 8.230 nan 0.000 0.423 268 N N 0.389 118.972 118.700 -0.195 0.000 2.364 268 N HA 0.016 4.758 4.740 0.004 0.000 0.264 268 N C 0.813 176.296 175.510 -0.046 0.000 1.263 268 N CA -0.384 52.642 53.050 -0.039 0.000 0.959 268 N CB 0.355 38.609 38.487 -0.388 0.000 1.204 268 N HN 0.503 nan 8.380 nan 0.000 0.550 269 S N -1.698 114.021 115.700 0.032 0.000 2.711 269 S HA -0.032 4.440 4.470 0.004 0.000 0.237 269 S C 0.553 175.177 174.600 0.039 0.000 0.971 269 S CA 0.130 58.371 58.200 0.069 0.000 0.964 269 S CB -0.491 62.801 63.200 0.153 0.000 0.775 269 S HN 0.574 nan 8.310 nan 0.000 0.540 270 R N -0.407 120.054 120.500 -0.066 0.000 2.521 270 R HA 0.310 4.653 4.340 0.004 0.000 0.289 270 R C 1.321 177.654 176.300 0.055 0.000 0.936 270 R CA 0.455 56.559 56.100 0.007 0.000 1.089 270 R CB -0.307 29.934 30.300 -0.100 0.000 1.348 270 R HN 0.549 nan 8.270 nan 0.000 0.536 271 G N 1.504 110.248 108.800 -0.093 0.000 2.149 271 G HA2 -0.302 3.661 3.960 0.004 0.000 0.235 271 G HA3 -0.302 3.661 3.960 0.004 0.000 0.235 271 G C -0.547 174.037 174.900 -0.528 0.000 1.018 271 G CA 0.054 44.976 45.100 -0.297 0.000 0.728 271 G HN 0.279 nan 8.290 nan 0.000 0.508 272 Y N -1.321 118.792 120.300 -0.312 0.000 2.409 272 Y HA 0.617 5.169 4.550 0.004 0.000 0.339 272 Y C 0.641 176.331 175.900 -0.350 0.000 1.033 272 Y CA -1.272 56.665 58.100 -0.273 0.000 1.094 272 Y CB 1.536 39.858 38.460 -0.229 0.000 1.210 272 Y HN 0.205 nan 8.280 nan 0.000 0.456 273 L N 2.917 124.057 121.223 -0.139 0.000 2.578 273 L HA 0.174 4.516 4.340 0.004 0.000 0.279 273 L C -0.409 176.328 176.870 -0.222 0.000 1.227 273 L CA 0.929 55.650 54.840 -0.199 0.000 0.900 273 L CB -0.346 41.638 42.059 -0.125 0.000 1.144 273 L HN 0.638 nan 8.230 nan 0.000 0.496 274 S N 5.269 120.723 115.700 -0.410 0.000 2.579 274 S HA 0.719 5.192 4.470 0.004 0.000 0.272 274 S C -1.053 173.330 174.600 -0.361 0.000 1.141 274 S CA -0.619 57.309 58.200 -0.453 0.000 0.843 274 S CB 1.749 64.470 63.200 -0.798 0.000 1.122 274 S HN 0.740 nan 8.310 nan 0.000 0.468 275 I N 0.635 121.177 120.570 -0.048 0.000 2.802 275 I HA 0.876 5.048 4.170 0.004 0.000 0.298 275 I C -1.305 174.942 176.117 0.216 0.000 1.176 275 I CA -0.503 60.853 61.300 0.093 0.000 1.025 275 I CB 1.671 39.603 38.000 -0.113 0.000 1.243 275 I HN 0.912 nan 8.210 nan 0.000 0.424 276 A N 6.197 129.160 122.820 0.239 0.000 2.581 276 A HA 0.733 5.056 4.320 0.004 0.000 0.290 276 A C -1.405 176.231 177.584 0.087 0.000 1.119 276 A CA -0.842 51.310 52.037 0.192 0.000 0.670 276 A CB 1.653 20.886 19.000 0.388 0.000 1.280 276 A HN 0.729 nan 8.150 nan 0.000 0.425 277 R N 0.399 120.915 120.500 0.026 0.000 2.536 277 R HA 0.344 4.687 4.340 0.004 0.000 0.279 277 R C -0.537 175.766 176.300 0.006 0.000 1.001 277 R CA -0.819 55.295 56.100 0.024 0.000 1.027 277 R CB 0.866 31.161 30.300 -0.007 0.000 1.096 277 R HN 0.723 nan 8.270 nan 0.000 0.502 278 N N 1.255 119.974 118.700 0.032 0.000 2.431 278 N HA 0.023 4.765 4.740 0.004 0.000 0.265 278 N C -0.053 175.422 175.510 -0.058 0.000 1.184 278 N CA 0.868 53.925 53.050 0.011 0.000 0.943 278 N CB 0.632 39.150 38.487 0.052 0.000 1.080 278 N HN 0.739 nan 8.380 nan 0.000 0.477 279 A N 1.708 124.434 122.820 -0.158 0.000 2.771 279 A HA 0.001 4.324 4.320 0.004 0.000 0.294 279 A C 0.260 177.797 177.584 -0.078 0.000 1.500 279 A CA 1.446 53.398 52.037 -0.141 0.000 0.829 279 A CB -1.985 16.966 19.000 -0.082 0.000 0.998 279 A HN 1.158 nan 8.150 nan 0.000 0.526 280 A N -1.124 121.649 122.820 -0.078 0.000 2.566 280 A HA 0.844 5.166 4.320 0.004 0.000 0.292 280 A C 0.043 177.602 177.584 -0.041 0.000 1.112 280 A CA 0.452 52.466 52.037 -0.039 0.000 0.707 280 A CB 0.808 19.793 19.000 -0.026 0.000 1.302 280 A HN 1.642 nan 8.150 nan 0.000 0.409 281 S N -0.064 115.631 115.700 -0.009 0.000 2.475 281 S HA 0.396 4.869 4.470 0.004 0.000 0.281 281 S C 0.658 175.196 174.600 -0.103 0.000 1.198 281 S CA -0.486 57.708 58.200 -0.010 0.000 1.063 281 S CB 0.533 63.826 63.200 0.155 0.000 0.972 281 S HN 1.053 nan 8.310 nan 0.000 0.486 282 L N 6.305 127.434 121.223 -0.156 0.000 2.145 282 L HA 0.399 4.742 4.340 0.004 0.000 0.201 282 L C 2.319 179.067 176.870 -0.204 0.000 1.075 282 L CA 2.120 56.856 54.840 -0.173 0.000 0.773 282 L CB -1.149 40.838 42.059 -0.119 0.000 0.936 282 L HN 0.796 nan 8.230 nan 0.000 0.451 283 A N -1.466 121.160 122.820 -0.323 0.000 1.968 283 A HA -0.139 4.184 4.320 0.004 0.000 0.217 283 A C 1.997 179.427 177.584 -0.256 0.000 1.169 283 A CA 1.389 53.243 52.037 -0.305 0.000 0.638 283 A CB -0.822 17.896 19.000 -0.470 0.000 0.812 283 A HN 0.544 nan 8.150 nan 0.000 0.446 284 Y N 0.133 120.396 120.300 -0.063 0.000 2.220 284 Y HA 0.001 4.553 4.550 0.004 0.000 0.291 284 Y C -0.190 175.651 175.900 -0.097 0.000 1.129 284 Y CA 1.074 59.100 58.100 -0.123 0.000 1.161 284 Y CB -1.957 36.432 38.460 -0.118 0.000 0.997 284 Y HN 0.285 nan 8.280 nan 0.000 0.522 285 P HA -0.155 nan 4.420 nan 0.000 0.217 285 P C 0.795 178.253 177.300 0.263 0.000 1.150 285 P CA 1.623 64.748 63.100 0.042 0.000 0.832 285 P CB -0.124 31.453 31.700 -0.205 0.000 0.787 286 Y N -2.156 118.265 120.300 0.202 0.000 2.466 286 Y HA 0.095 4.648 4.550 0.004 0.000 0.272 286 Y C 0.649 176.716 175.900 0.278 0.000 1.169 286 Y CA -0.704 57.522 58.100 0.210 0.000 1.285 286 Y CB -1.729 36.833 38.460 0.170 0.000 1.078 286 Y HN 0.202 nan 8.280 nan 0.000 0.523 287 H N -0.193 119.000 119.070 0.206 0.000 2.506 287 H HA -0.169 4.389 4.556 0.004 0.000 0.323 287 H C -0.365 175.039 175.328 0.127 0.000 1.076 287 H CA 0.231 56.370 56.048 0.153 0.000 1.108 287 H CB -1.584 28.257 29.762 0.130 0.000 1.569 287 H HN 0.216 nan 8.280 nan 0.000 0.399 288 L N 1.407 122.736 121.223 0.176 0.000 2.305 288 L HA 0.312 4.655 4.340 0.004 0.000 0.281 288 L C 0.678 177.582 176.870 0.056 0.000 1.085 288 L CA 0.082 54.993 54.840 0.119 0.000 0.813 288 L CB 1.271 43.393 42.059 0.105 0.000 1.157 288 L HN 0.118 nan 8.230 nan 0.000 0.436 289 K N 1.535 121.972 120.400 0.063 0.000 2.306 289 K HA 0.310 4.632 4.320 0.004 0.000 0.236 289 K C -0.440 176.174 176.600 0.023 0.000 1.013 289 K CA -0.888 55.426 56.287 0.046 0.000 0.857 289 K CB 1.538 34.081 32.500 0.072 0.000 1.214 289 K HN 0.436 nan 8.250 nan 0.000 0.449 290 E N 0.379 120.587 120.200 0.013 0.000 2.415 290 E HA -0.002 4.350 4.350 0.004 0.000 0.263 290 E C 0.294 176.901 176.600 0.012 0.000 0.995 290 E CA 1.253 57.654 56.400 0.002 0.000 0.915 290 E CB 0.344 30.043 29.700 -0.001 0.000 0.951 290 E HN 0.787 nan 8.360 nan 0.000 0.449 291 G N 3.726 112.532 108.800 0.010 0.000 2.195 291 G HA2 -0.257 3.706 3.960 0.004 0.000 0.224 291 G HA3 -0.257 3.706 3.960 0.004 0.000 0.224 291 G C 0.369 175.281 174.900 0.019 0.000 0.990 291 G CA 0.113 45.219 45.100 0.011 0.000 0.639 291 G HN 0.516 nan 8.290 nan 0.000 0.514 292 M N 2.540 122.157 119.600 0.027 0.000 2.248 292 M HA 0.378 4.861 4.480 0.004 0.000 0.337 292 M C 1.476 177.795 176.300 0.033 0.000 1.121 292 M CA 0.489 55.810 55.300 0.034 0.000 1.155 292 M CB 0.694 33.321 32.600 0.045 0.000 1.514 292 M HN 0.579 nan 8.290 nan 0.000 0.452 293 S N 1.842 117.561 115.700 0.031 0.000 2.558 293 S HA 0.402 4.874 4.470 0.004 0.000 0.287 293 S C -0.228 174.396 174.600 0.040 0.000 1.321 293 S CA -0.726 57.492 58.200 0.031 0.000 1.048 293 S CB 0.407 63.623 63.200 0.027 0.000 0.844 293 S HN 0.771 nan 8.310 nan 0.000 0.512 294 A N 2.657 125.500 122.820 0.038 0.000 2.375 294 A HA 0.676 4.999 4.320 0.004 0.000 0.291 294 A C -0.145 177.462 177.584 0.038 0.000 1.160 294 A CA -0.876 51.187 52.037 0.044 0.000 0.747 294 A CB 1.000 20.024 19.000 0.041 0.000 1.170 294 A HN 0.923 nan 8.150 nan 0.000 0.458 295 R N 1.830 122.356 120.500 0.043 0.000 2.599 295 R HA 0.736 5.078 4.340 0.004 0.000 0.295 295 R C -2.099 174.222 176.300 0.035 0.000 0.963 295 R CA -0.430 55.690 56.100 0.033 0.000 0.883 295 R CB 2.043 32.361 30.300 0.030 0.000 1.171 295 R HN 0.706 nan 8.270 nan 0.000 0.450 296 V N 5.591 125.518 119.914 0.022 0.000 2.509 296 V HA 0.317 4.440 4.120 0.004 0.000 0.289 296 V C -0.966 175.133 176.094 0.008 0.000 1.026 296 V CA -0.437 61.874 62.300 0.018 0.000 0.872 296 V CB 1.515 33.341 31.823 0.006 0.000 1.017 296 V HN 0.961 nan 8.190 nan 0.000 0.436 297 E N 6.249 126.457 120.200 0.013 0.000 2.222 297 E HA 0.863 5.215 4.350 0.004 0.000 0.267 297 E C -0.443 176.161 176.600 0.006 0.000 0.963 297 E CA -0.702 55.702 56.400 0.006 0.000 0.837 297 E CB 2.722 32.426 29.700 0.007 0.000 1.183 297 E HN 0.725 nan 8.360 nan 0.000 0.403 298 A N 0.000 122.820 122.820 -0.001 0.000 2.254 298 A HA 0.000 4.322 4.320 0.004 0.000 0.244 298 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 298 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486