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 2va1_1_B DATA FIRST_RESID -5 DATA SEQUENCE PRGSHMMRKQ RIVIKISGAC LKQNDSSIID FIKINDLAEQ IEKISKKYIV DATA SEQUENCE SIVLGGGNIW RGSIAKELDM DRNLADNMGM MATIINGLAL ENALNHLNVN DATA SEQUENCE TIVLSAIKCD KLVHESSANN IKKAIEKEQV MIFVAGTGFP YFTTDSCAAI DATA SEQUENCE RAAETESSII LMGKNGVDGV YDXXXXXXPN AQFYEHITFN MALTQNLKVM DATA SEQUENCE DATALALCQE NNINLLVFNI DKPNAIVDVL EKKNKYTIVS K 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 -5 P HA 0.000 nan 4.420 nan 0.000 0.216 -5 P C 0.000 177.303 177.300 0.004 0.000 1.155 -5 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 -5 P CB 0.000 31.605 31.700 -0.158 0.000 0.726 -4 R N -1.523 118.997 120.500 0.033 0.000 2.771 -4 R HA 0.577 4.917 4.340 0.000 0.000 0.177 -4 R C 1.972 178.372 176.300 0.166 0.000 0.937 -4 R CA 1.604 57.769 56.100 0.108 0.000 1.536 -4 R CB -0.679 29.705 30.300 0.139 0.000 1.696 -4 R HN 2.287 nan 8.270 nan 0.000 0.550 -3 G N 0.975 109.897 108.800 0.205 0.000 2.121 -3 G HA2 0.211 4.172 3.960 0.000 0.000 0.237 -3 G HA3 0.211 4.172 3.960 0.000 0.000 0.237 -3 G C 0.425 175.337 174.900 0.021 0.000 0.628 -3 G CA 1.170 46.363 45.100 0.155 0.000 1.062 -3 G HN 1.583 nan 8.290 nan 0.000 0.350 -2 S N 0.280 115.870 115.700 -0.183 0.000 2.718 -2 S HA 1.045 5.515 4.470 0.000 0.000 0.292 -2 S C 0.406 174.801 174.600 -0.342 0.000 1.125 -2 S CA 0.738 58.739 58.200 -0.331 0.000 1.013 -2 S CB 0.943 63.859 63.200 -0.473 0.000 1.192 -2 S HN 2.202 nan 8.310 nan 0.000 0.535 -1 H N -1.108 117.802 119.070 -0.268 0.000 2.995 -1 H HA 0.754 5.311 4.556 0.000 0.000 0.305 -1 H C 0.883 176.113 175.328 -0.164 0.000 1.510 -1 H CA 0.082 56.023 56.048 -0.178 0.000 1.376 -1 H CB 0.290 29.988 29.762 -0.105 0.000 1.918 -1 H HN 0.590 nan 8.280 nan 0.000 0.709 0 M N 0.051 119.589 119.600 -0.103 0.000 2.492 0 M HA 0.199 4.679 4.480 0.000 0.000 0.262 0 M C -0.257 176.007 176.300 -0.060 0.000 1.090 0 M CA 1.162 56.416 55.300 -0.076 0.000 1.110 0 M CB -0.058 32.511 32.600 -0.051 0.000 1.407 0 M HN 0.498 nan 8.290 nan 0.000 0.470 1 M N 0.552 120.117 119.600 -0.058 0.000 2.386 1 M HA 0.339 4.819 4.480 0.000 0.000 0.293 1 M C -0.442 175.832 176.300 -0.044 0.000 1.120 1 M CA -0.136 55.139 55.300 -0.043 0.000 0.909 1 M CB 2.415 34.996 32.600 -0.031 0.000 1.661 1 M HN 0.134 nan 8.290 nan 0.000 0.452 2 R N 1.070 121.550 120.500 -0.034 0.000 3.144 2 R HA -0.143 4.197 4.340 0.000 0.000 0.255 2 R C -0.918 175.357 176.300 -0.040 0.000 0.949 2 R CA 0.448 56.532 56.100 -0.027 0.000 0.649 2 R CB -1.892 28.396 30.300 -0.021 0.000 1.229 2 R HN 0.719 nan 8.270 nan 0.000 0.440 3 K N 1.352 121.725 120.400 -0.045 0.000 2.237 3 K HA 0.176 4.496 4.320 0.000 0.000 0.270 3 K C 0.881 177.472 176.600 -0.015 0.000 1.015 3 K CA -0.568 55.675 56.287 -0.073 0.000 0.949 3 K CB 0.738 33.197 32.500 -0.069 0.000 0.976 3 K HN 0.056 nan 8.250 nan 0.000 0.472 4 Q N 2.048 121.845 119.800 -0.006 0.000 2.354 4 Q HA 0.125 4.465 4.340 0.000 0.000 0.244 4 Q C -0.296 175.819 176.000 0.191 0.000 0.969 4 Q CA 0.245 56.110 55.803 0.103 0.000 0.885 4 Q CB 0.993 29.822 28.738 0.153 0.000 1.241 4 Q HN 0.413 nan 8.270 nan 0.000 0.461 5 R N 2.001 122.586 120.500 0.142 0.000 2.346 5 R HA 0.576 4.917 4.340 0.000 0.000 0.311 5 R C 0.064 176.429 176.300 0.109 0.000 0.983 5 R CA -0.343 55.834 56.100 0.127 0.000 0.880 5 R CB 0.670 31.024 30.300 0.089 0.000 1.100 5 R HN 0.547 nan 8.270 nan 0.000 0.453 6 I N -1.563 119.060 120.570 0.088 0.000 2.785 6 I HA 0.602 4.772 4.170 0.000 0.000 0.302 6 I C -0.799 175.346 176.117 0.047 0.000 1.069 6 I CA -1.343 59.973 61.300 0.026 0.000 1.045 6 I CB 2.232 40.173 38.000 -0.098 0.000 1.236 6 I HN 0.151 nan 8.210 nan 0.000 0.429 7 V N 5.697 125.638 119.914 0.045 0.000 2.417 7 V HA 0.480 4.600 4.120 0.000 0.000 0.291 7 V C -0.048 176.084 176.094 0.063 0.000 1.024 7 V CA -0.382 61.960 62.300 0.071 0.000 0.861 7 V CB 1.652 33.513 31.823 0.064 0.000 0.985 7 V HN 0.526 nan 8.190 nan 0.000 0.436 8 I N 5.201 125.817 120.570 0.077 0.000 2.355 8 I HA 0.399 4.569 4.170 0.000 0.000 0.288 8 I C 0.200 176.369 176.117 0.086 0.000 0.999 8 I CA -0.561 60.791 61.300 0.086 0.000 1.163 8 I CB 1.309 39.358 38.000 0.082 0.000 1.316 8 I HN 0.382 nan 8.210 nan 0.000 0.454 9 K N 8.056 128.503 120.400 0.078 0.000 2.310 9 K HA 0.352 4.672 4.320 0.000 0.000 0.290 9 K C -0.859 175.764 176.600 0.038 0.000 1.077 9 K CA -0.260 56.062 56.287 0.057 0.000 0.922 9 K CB 0.566 33.093 32.500 0.045 0.000 1.057 9 K HN 0.535 nan 8.250 nan 0.000 0.479 10 I N 4.450 125.046 120.570 0.043 0.000 2.390 10 I HA 0.041 4.211 4.170 0.000 0.000 0.283 10 I C 0.784 176.917 176.117 0.027 0.000 1.016 10 I CA -0.561 60.756 61.300 0.028 0.000 1.151 10 I CB 0.959 38.983 38.000 0.040 0.000 1.293 10 I HN 0.535 nan 8.210 nan 0.000 0.458 11 S N 3.885 119.591 115.700 0.011 0.000 2.589 11 S HA 0.234 4.705 4.470 0.000 0.000 0.265 11 S C 1.469 176.082 174.600 0.022 0.000 1.342 11 S CA 0.108 58.319 58.200 0.018 0.000 1.005 11 S CB 1.466 64.668 63.200 0.004 0.000 0.909 11 S HN 0.773 nan 8.310 nan 0.000 0.555 12 G N 0.801 109.620 108.800 0.032 0.000 2.442 12 G HA2 -0.049 3.911 3.960 0.000 0.000 0.219 12 G HA3 -0.049 3.911 3.960 0.000 0.000 0.219 12 G C 1.550 176.464 174.900 0.024 0.000 1.141 12 G CA 0.710 45.831 45.100 0.036 0.000 0.763 12 G HN 1.184 nan 8.290 nan 0.000 0.554 13 A N -0.139 122.689 122.820 0.014 0.000 2.076 13 A HA -0.081 4.240 4.320 0.000 0.000 0.220 13 A C 2.429 180.014 177.584 0.001 0.000 1.160 13 A CA 1.644 53.684 52.037 0.005 0.000 0.653 13 A CB -0.850 18.148 19.000 -0.003 0.000 0.801 13 A HN 0.429 nan 8.150 nan 0.000 0.455 14 C N -1.028 118.273 119.300 0.001 0.000 2.437 14 C HA 0.088 4.549 4.460 0.000 0.000 0.283 14 C C 2.157 177.151 174.990 0.007 0.000 1.424 14 C CA 0.722 59.740 59.018 -0.000 0.000 1.782 14 C CB -1.333 26.407 27.740 0.000 0.000 1.833 14 C HN 0.616 nan 8.230 nan 0.000 0.532 15 L N -0.477 120.755 121.223 0.015 0.000 2.616 15 L HA 0.185 4.526 4.340 0.000 0.000 0.229 15 L C 0.840 177.723 176.870 0.021 0.000 1.110 15 L CA 0.504 55.357 54.840 0.021 0.000 0.884 15 L CB -0.168 41.911 42.059 0.033 0.000 1.115 15 L HN 0.182 nan 8.230 nan 0.000 0.481 16 K N 0.084 120.493 120.400 0.015 0.000 2.270 16 K HA 0.196 4.516 4.320 0.000 0.000 0.255 16 K C 0.181 176.783 176.600 0.003 0.000 0.936 16 K CA -0.293 56.003 56.287 0.016 0.000 0.809 16 K CB 2.350 34.861 32.500 0.019 0.000 1.131 16 K HN -0.246 nan 8.250 nan 0.000 0.427 17 Q N 2.478 122.279 119.800 0.002 0.000 2.263 17 Q HA 0.050 4.391 4.340 0.000 0.000 0.196 17 Q C -0.462 175.538 176.000 -0.000 0.000 0.965 17 Q CA 1.403 57.201 55.803 -0.008 0.000 0.851 17 Q CB 0.281 29.008 28.738 -0.019 0.000 0.948 17 Q HN 0.764 nan 8.270 nan 0.000 0.516 18 N N -1.725 116.981 118.700 0.009 0.000 2.972 18 N HA 0.214 4.954 4.740 0.000 0.000 0.262 18 N C -0.587 174.933 175.510 0.016 0.000 1.478 18 N CA -0.335 52.721 53.050 0.010 0.000 0.841 18 N CB 0.081 38.574 38.487 0.010 0.000 1.512 18 N HN -0.223 nan 8.380 nan 0.000 0.548 19 D N -0.734 119.673 120.400 0.012 0.000 2.309 19 D HA -0.111 4.529 4.640 0.000 0.000 0.212 19 D C 1.322 177.634 176.300 0.021 0.000 0.968 19 D CA 1.349 55.357 54.000 0.013 0.000 0.882 19 D CB -0.220 40.584 40.800 0.006 0.000 0.918 19 D HN 0.620 nan 8.370 nan 0.000 0.503 20 S N -1.282 114.432 115.700 0.024 0.000 2.423 20 S HA -0.035 4.435 4.470 0.000 0.000 0.231 20 S C 1.044 175.667 174.600 0.038 0.000 1.014 20 S CA 0.148 58.365 58.200 0.029 0.000 0.965 20 S CB 0.275 63.494 63.200 0.032 0.000 0.785 20 S HN 0.017 nan 8.310 nan 0.000 0.495 21 S N -0.233 115.493 115.700 0.044 0.000 2.575 21 S HA 0.522 4.992 4.470 0.000 0.000 0.278 21 S C 0.668 175.298 174.600 0.051 0.000 1.139 21 S CA -0.754 57.478 58.200 0.053 0.000 0.954 21 S CB 1.092 64.336 63.200 0.074 0.000 1.054 21 S HN 0.413 nan 8.310 nan 0.000 0.483 22 I N 2.823 123.424 120.570 0.051 0.000 2.361 22 I HA 0.273 4.443 4.170 0.000 0.000 0.251 22 I C 0.149 176.298 176.117 0.053 0.000 1.133 22 I CA 1.250 62.580 61.300 0.051 0.000 1.413 22 I CB -0.136 37.897 38.000 0.055 0.000 1.073 22 I HN 0.444 nan 8.210 nan 0.000 0.424 23 I N 1.599 122.207 120.570 0.063 0.000 2.466 23 I HA 0.283 4.454 4.170 0.000 0.000 0.289 23 I C -0.926 175.249 176.117 0.097 0.000 1.026 23 I CA -0.541 60.802 61.300 0.071 0.000 1.078 23 I CB 1.913 39.956 38.000 0.072 0.000 1.249 23 I HN 0.078 nan 8.210 nan 0.000 0.429 24 D N 5.845 126.291 120.400 0.078 0.000 2.232 24 D HA 0.150 4.790 4.640 0.000 0.000 0.242 24 D C 0.831 177.177 176.300 0.076 0.000 1.093 24 D CA -0.426 53.618 54.000 0.075 0.000 0.845 24 D CB 1.384 42.176 40.800 -0.013 0.000 1.124 24 D HN 0.477 nan 8.370 nan 0.000 0.467 25 F N 3.315 123.281 119.950 0.026 0.000 2.186 25 F HA -0.032 4.496 4.527 0.000 0.000 0.299 25 F C 1.759 177.578 175.800 0.031 0.000 1.090 25 F CA 0.433 58.452 58.000 0.031 0.000 1.307 25 F CB -0.466 38.553 39.000 0.031 0.000 1.019 25 F HN 0.266 nan 8.300 nan 0.000 0.489 26 I N 0.933 121.070 120.570 -0.722 0.000 2.179 26 I HA -0.239 3.931 4.170 0.000 0.000 0.242 26 I C 2.529 178.536 176.117 -0.184 0.000 1.088 26 I CA 1.539 62.556 61.300 -0.472 0.000 1.357 26 I CB -0.524 37.136 38.000 -0.567 0.000 1.051 26 I HN 0.140 nan 8.210 nan 0.000 0.409 27 K N 0.532 120.844 120.400 -0.147 0.000 2.026 27 K HA -0.163 4.157 4.320 0.000 0.000 0.208 27 K C 2.199 178.790 176.600 -0.015 0.000 1.048 27 K CA 1.472 57.722 56.287 -0.061 0.000 0.929 27 K CB -0.173 32.300 32.500 -0.045 0.000 0.713 27 K HN 0.294 nan 8.250 nan 0.000 0.439 28 I N 1.413 121.987 120.570 0.006 0.000 2.439 28 I HA -0.248 3.922 4.170 0.000 0.000 0.251 28 I C 1.443 177.589 176.117 0.048 0.000 1.139 28 I CA 1.089 62.412 61.300 0.038 0.000 1.438 28 I CB 0.039 38.076 38.000 0.061 0.000 1.085 28 I HN 0.173 nan 8.210 nan 0.000 0.427 29 N N 0.960 119.692 118.700 0.054 0.000 2.216 29 N HA -0.169 4.572 4.740 0.000 0.000 0.183 29 N C 1.406 176.941 175.510 0.042 0.000 1.017 29 N CA 1.233 54.324 53.050 0.068 0.000 0.861 29 N CB -0.411 38.135 38.487 0.097 0.000 0.986 29 N HN 0.331 nan 8.380 nan 0.000 0.428 30 D N 0.472 120.883 120.400 0.017 0.000 2.117 30 D HA -0.084 4.556 4.640 0.000 0.000 0.197 30 D C 1.929 178.245 176.300 0.028 0.000 0.987 30 D CA 0.472 54.482 54.000 0.016 0.000 0.829 30 D CB -0.171 40.629 40.800 -0.000 0.000 0.961 30 D HN 0.048 nan 8.370 nan 0.000 0.460 31 L N 0.971 122.212 121.223 0.030 0.000 2.012 31 L HA -0.105 4.235 4.340 0.000 0.000 0.210 31 L C 2.414 179.307 176.870 0.038 0.000 1.073 31 L CA 1.408 56.271 54.840 0.038 0.000 0.748 31 L CB -1.290 40.791 42.059 0.037 0.000 0.891 31 L HN -0.045 nan 8.230 nan 0.000 0.431 32 A N -0.995 121.848 122.820 0.039 0.000 1.902 32 A HA -0.231 4.089 4.320 0.000 0.000 0.217 32 A C 2.231 179.839 177.584 0.039 0.000 1.181 32 A CA 1.704 53.764 52.037 0.038 0.000 0.623 32 A CB -0.509 18.518 19.000 0.045 0.000 0.818 32 A HN 0.510 nan 8.150 nan 0.000 0.443 33 E N -0.442 119.782 120.200 0.041 0.000 2.085 33 E HA -0.238 4.112 4.350 0.000 0.000 0.194 33 E C 2.338 178.959 176.600 0.035 0.000 0.994 33 E CA 1.477 57.899 56.400 0.038 0.000 0.801 33 E CB -0.191 29.530 29.700 0.036 0.000 0.743 33 E HN 0.729 nan 8.360 nan 0.000 0.453 34 Q N 0.160 119.981 119.800 0.035 0.000 2.079 34 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 34 Q C 2.313 178.333 176.000 0.033 0.000 0.974 34 Q CA 1.022 56.844 55.803 0.033 0.000 0.840 34 Q CB -0.089 28.671 28.738 0.037 0.000 0.898 34 Q HN 0.334 nan 8.270 nan 0.000 0.430 35 I N 0.898 121.489 120.570 0.035 0.000 2.286 35 I HA -0.257 3.913 4.170 0.000 0.000 0.248 35 I C 2.528 178.667 176.117 0.038 0.000 1.115 35 I CA 0.995 62.316 61.300 0.034 0.000 1.392 35 I CB -0.254 37.764 38.000 0.030 0.000 1.065 35 I HN 0.264 nan 8.210 nan 0.000 0.418 36 E N 1.476 121.696 120.200 0.035 0.000 2.070 36 E HA -0.288 4.063 4.350 0.000 0.000 0.197 36 E C 2.131 178.754 176.600 0.039 0.000 1.004 36 E CA 1.656 58.077 56.400 0.034 0.000 0.805 36 E CB 0.064 29.784 29.700 0.033 0.000 0.744 36 E HN 0.467 nan 8.360 nan 0.000 0.451 37 K N 0.020 120.444 120.400 0.040 0.000 2.057 37 K HA -0.082 4.239 4.320 0.000 0.000 0.206 37 K C 2.307 178.948 176.600 0.069 0.000 1.050 37 K CA 1.168 57.481 56.287 0.045 0.000 0.935 37 K CB -0.121 32.402 32.500 0.038 0.000 0.715 37 K HN 0.192 nan 8.250 nan 0.000 0.439 38 I N 1.497 122.116 120.570 0.081 0.000 2.286 38 I HA -0.262 3.908 4.170 0.000 0.000 0.248 38 I C 2.314 178.546 176.117 0.190 0.000 1.115 38 I CA 1.264 62.651 61.300 0.146 0.000 1.392 38 I CB -0.312 37.726 38.000 0.064 0.000 1.065 38 I HN 0.179 nan 8.210 nan 0.000 0.418 39 S N 0.359 116.124 115.700 0.108 0.000 2.507 39 S HA -0.075 4.395 4.470 0.000 0.000 0.235 39 S C 1.783 176.420 174.600 0.062 0.000 0.988 39 S CA 0.497 58.750 58.200 0.089 0.000 0.944 39 S CB -0.227 63.004 63.200 0.051 0.000 0.762 39 S HN 0.330 nan 8.310 nan 0.000 0.526 40 K N 1.409 121.840 120.400 0.051 0.000 2.228 40 K HA 0.144 4.464 4.320 0.000 0.000 0.202 40 K C 1.425 178.007 176.600 -0.030 0.000 1.051 40 K CA 0.905 57.199 56.287 0.012 0.000 0.960 40 K CB -0.082 32.425 32.500 0.011 0.000 0.743 40 K HN 0.455 nan 8.250 nan 0.000 0.458 41 K N -1.156 119.218 120.400 -0.044 0.000 2.380 41 K HA 0.154 4.474 4.320 0.000 0.000 0.198 41 K C -0.368 175.922 176.600 -0.516 0.000 1.070 41 K CA 0.055 56.177 56.287 -0.275 0.000 1.040 41 K CB 0.734 33.031 32.500 -0.338 0.000 0.903 41 K HN -0.056 nan 8.250 nan 0.000 0.549 42 Y N -0.311 119.987 120.300 -0.004 0.000 2.553 42 Y HA 0.408 4.958 4.550 0.001 0.000 0.347 42 Y C -0.353 175.551 175.900 0.005 0.000 1.019 42 Y CA -1.235 56.865 58.100 0.001 0.000 1.032 42 Y CB 1.334 39.794 38.460 -0.000 0.000 1.284 42 Y HN -0.233 nan 8.280 nan 0.000 0.466 43 I N 3.195 123.871 120.570 0.176 0.000 2.337 43 I HA 0.255 4.425 4.170 0.000 0.000 0.291 43 I C -0.853 175.338 176.117 0.123 0.000 1.046 43 I CA -0.395 60.973 61.300 0.113 0.000 1.324 43 I CB 0.342 38.391 38.000 0.081 0.000 1.409 43 I HN 0.221 nan 8.210 nan 0.000 0.494 44 V N 5.583 125.553 119.914 0.093 0.000 2.398 44 V HA 0.344 4.464 4.120 0.000 0.000 0.286 44 V C 0.101 176.238 176.094 0.072 0.000 1.026 44 V CA -0.450 61.897 62.300 0.077 0.000 0.868 44 V CB 1.411 33.270 31.823 0.059 0.000 0.982 44 V HN 0.682 nan 8.190 nan 0.000 0.443 45 S N 5.582 121.351 115.700 0.115 0.000 2.449 45 S HA 0.689 5.159 4.470 0.000 0.000 0.310 45 S C -0.376 174.326 174.600 0.170 0.000 1.096 45 S CA -0.354 57.961 58.200 0.192 0.000 1.095 45 S CB 1.061 64.487 63.200 0.377 0.000 1.007 45 S HN 0.546 nan 8.310 nan 0.000 0.474 46 I N 2.987 123.639 120.570 0.138 0.000 2.354 46 I HA 0.393 4.563 4.170 0.000 0.000 0.292 46 I C -0.704 175.527 176.117 0.191 0.000 0.989 46 I CA -0.672 60.702 61.300 0.124 0.000 1.188 46 I CB 1.577 39.613 38.000 0.060 0.000 1.342 46 I HN 0.244 nan 8.210 nan 0.000 0.457 47 V N 7.641 127.652 119.914 0.161 0.000 2.357 47 V HA 0.408 4.528 4.120 0.000 0.000 0.284 47 V C -0.003 176.151 176.094 0.100 0.000 1.018 47 V CA -0.500 61.891 62.300 0.152 0.000 0.841 47 V CB 1.401 33.291 31.823 0.112 0.000 0.991 47 V HN 0.478 nan 8.190 nan 0.000 0.437 48 L N 4.065 125.345 121.223 0.094 0.000 2.322 48 L HA 0.768 5.108 4.340 0.000 0.000 0.279 48 L C 0.990 177.900 176.870 0.068 0.000 1.036 48 L CA -0.129 54.753 54.840 0.070 0.000 0.807 48 L CB 1.553 43.650 42.059 0.062 0.000 1.226 48 L HN 0.719 nan 8.230 nan 0.000 0.433 49 G N 0.223 109.059 108.800 0.060 0.000 2.531 49 G HA2 0.485 4.445 3.960 0.000 0.000 0.313 49 G HA3 0.485 4.445 3.960 0.000 0.000 0.313 49 G C 0.382 175.324 174.900 0.070 0.000 1.238 49 G CA -0.065 45.074 45.100 0.065 0.000 0.994 49 G HN 0.751 nan 8.290 nan 0.000 0.493 50 G N -1.513 107.340 108.800 0.089 0.000 3.839 50 G HA2 0.370 4.330 3.960 0.000 0.000 0.286 50 G HA3 0.370 4.330 3.960 0.000 0.000 0.286 50 G C 1.169 176.144 174.900 0.125 0.000 1.005 50 G CA 0.965 46.130 45.100 0.107 0.000 0.824 50 G HN 0.964 nan 8.290 nan 0.000 0.489 51 G N 2.105 110.959 108.800 0.089 0.000 2.479 51 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 51 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 51 G C 1.628 176.556 174.900 0.047 0.000 1.115 51 G CA 1.217 46.353 45.100 0.061 0.000 0.757 51 G HN 0.532 nan 8.290 nan 0.000 0.560 52 N N 0.669 119.401 118.700 0.054 0.000 2.381 52 N HA -0.030 4.711 4.740 0.000 0.000 0.182 52 N C 1.819 177.367 175.510 0.064 0.000 1.025 52 N CA 1.078 54.156 53.050 0.047 0.000 0.888 52 N CB -0.143 38.372 38.487 0.045 0.000 0.965 52 N HN 0.466 nan 8.380 nan 0.000 0.438 53 I N -2.506 118.125 120.570 0.103 0.000 3.565 53 I HA 0.223 4.393 4.170 0.000 0.000 0.287 53 I C 0.344 176.600 176.117 0.233 0.000 1.193 53 I CA -0.058 61.328 61.300 0.144 0.000 1.402 53 I CB 0.541 38.627 38.000 0.142 0.000 1.284 53 I HN 0.078 nan 8.210 nan 0.000 0.454 54 W N 3.779 125.083 121.300 0.005 0.000 2.998 54 W HA 0.508 5.168 4.660 0.000 0.000 0.335 54 W C -1.255 175.264 176.519 0.001 0.000 1.110 54 W CA -0.553 56.793 57.345 0.002 0.000 1.230 54 W CB 1.894 31.355 29.460 0.001 0.000 1.405 54 W HN -0.055 nan 8.180 nan 0.000 0.493 55 R N 1.840 121.967 120.500 -0.622 0.000 2.855 55 R HA 0.619 4.959 4.340 0.000 0.000 0.266 55 R C 0.701 176.666 176.300 -0.558 0.000 1.034 55 R CA -0.455 55.399 56.100 -0.410 0.000 0.944 55 R CB 0.866 31.025 30.300 -0.235 0.000 1.219 55 R HN 0.482 nan 8.270 nan 0.000 0.474 56 G N 0.211 108.863 108.800 -0.247 0.000 2.432 56 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 56 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 56 G C 1.213 175.992 174.900 -0.202 0.000 1.135 56 G CA 0.992 45.992 45.100 -0.166 0.000 0.767 56 G HN 0.673 nan 8.290 nan 0.000 0.550 57 S N 0.833 116.403 115.700 -0.216 0.000 2.383 57 S HA -0.037 4.433 4.470 0.000 0.000 0.227 57 S C 2.255 176.717 174.600 -0.231 0.000 1.026 57 S CA 1.058 59.151 58.200 -0.180 0.000 0.981 57 S CB -0.326 62.788 63.200 -0.143 0.000 0.818 57 S HN 0.402 nan 8.310 nan 0.000 0.472 58 I N 2.388 122.720 120.570 -0.396 0.000 2.315 58 I HA -0.079 4.092 4.170 0.000 0.000 0.248 58 I C 3.009 178.910 176.117 -0.359 0.000 1.117 58 I CA 0.936 61.967 61.300 -0.449 0.000 1.404 58 I CB -0.744 36.808 38.000 -0.746 0.000 1.071 58 I HN 0.356 nan 8.210 nan 0.000 0.419 59 A N 1.310 123.907 122.820 -0.372 0.000 1.908 59 A HA -0.203 4.118 4.320 0.000 0.000 0.218 59 A C 2.364 179.945 177.584 -0.005 0.000 1.181 59 A CA 1.561 53.583 52.037 -0.025 0.000 0.627 59 A CB -0.370 18.692 19.000 0.103 0.000 0.818 59 A HN 0.257 nan 8.150 nan 0.000 0.445 60 K N -0.129 120.239 120.400 -0.053 0.000 2.026 60 K HA -0.152 4.168 4.320 0.000 0.000 0.208 60 K C 1.826 178.411 176.600 -0.025 0.000 1.048 60 K CA 1.605 57.874 56.287 -0.030 0.000 0.929 60 K CB -0.437 32.038 32.500 -0.041 0.000 0.713 60 K HN 0.694 nan 8.250 nan 0.000 0.439 61 E N 0.594 120.765 120.200 -0.048 0.000 2.118 61 E HA -0.167 4.184 4.350 0.000 0.000 0.195 61 E C 1.452 178.048 176.600 -0.007 0.000 0.992 61 E CA 0.886 57.265 56.400 -0.035 0.000 0.804 61 E CB -0.032 29.634 29.700 -0.057 0.000 0.741 61 E HN 0.019 nan 8.360 nan 0.000 0.458 62 L N 0.639 121.868 121.223 0.010 0.000 2.612 62 L HA 0.031 4.372 4.340 0.000 0.000 0.230 62 L C 0.007 176.908 176.870 0.052 0.000 1.140 62 L CA 0.436 55.305 54.840 0.049 0.000 0.896 62 L CB -0.203 41.920 42.059 0.108 0.000 1.065 62 L HN 0.023 nan 8.230 nan 0.000 0.447 63 D N 0.139 120.561 120.400 0.036 0.000 2.689 63 D HA -0.295 4.345 4.640 0.000 0.000 0.237 63 D C 0.154 176.483 176.300 0.049 0.000 1.148 63 D CA 0.713 54.733 54.000 0.034 0.000 0.656 63 D CB -0.711 40.105 40.800 0.027 0.000 1.050 63 D HN 0.218 nan 8.370 nan 0.000 0.426 64 M N 1.527 121.169 119.600 0.070 0.000 2.129 64 M HA 0.176 4.656 4.480 0.000 0.000 0.348 64 M C 0.159 176.501 176.300 0.070 0.000 1.116 64 M CA -0.802 54.553 55.300 0.090 0.000 1.022 64 M CB 0.784 33.487 32.600 0.171 0.000 1.599 64 M HN 0.141 nan 8.290 nan 0.000 0.449 65 D N 3.261 123.691 120.400 0.051 0.000 2.368 65 D HA -0.043 4.598 4.640 0.000 0.000 0.240 65 D C 0.585 176.900 176.300 0.025 0.000 1.169 65 D CA -0.182 53.843 54.000 0.041 0.000 0.906 65 D CB 0.815 41.640 40.800 0.042 0.000 1.187 65 D HN 0.596 nan 8.370 nan 0.000 0.435 66 R N 1.313 121.810 120.500 -0.005 0.000 2.091 66 R HA -0.171 4.170 4.340 0.000 0.000 0.238 66 R C 1.577 177.804 176.300 -0.120 0.000 1.136 66 R CA 1.554 57.588 56.100 -0.110 0.000 0.959 66 R CB -0.554 29.581 30.300 -0.274 0.000 0.856 66 R HN 0.477 nan 8.270 nan 0.000 0.437 67 N N 0.186 118.863 118.700 -0.039 0.000 2.069 67 N HA -0.182 4.559 4.740 0.000 0.000 0.191 67 N C 1.468 176.958 175.510 -0.033 0.000 1.031 67 N CA 1.444 54.490 53.050 -0.006 0.000 0.852 67 N CB -0.437 38.078 38.487 0.046 0.000 1.018 67 N HN 0.204 nan 8.380 nan 0.000 0.423 68 L N 0.730 121.937 121.223 -0.026 0.000 2.109 68 L HA 0.139 4.479 4.340 0.000 0.000 0.207 68 L C 2.033 178.858 176.870 -0.075 0.000 1.086 68 L CA 1.232 56.041 54.840 -0.052 0.000 0.760 68 L CB -0.979 41.061 42.059 -0.031 0.000 0.910 68 L HN 0.122 nan 8.230 nan 0.000 0.437 69 A N -0.533 122.296 122.820 0.014 0.000 1.883 69 A HA -0.247 4.073 4.320 0.000 0.000 0.217 69 A C 1.990 179.602 177.584 0.047 0.000 1.186 69 A CA 2.090 54.212 52.037 0.143 0.000 0.624 69 A CB -0.899 18.235 19.000 0.223 0.000 0.822 69 A HN 0.518 nan 8.150 nan 0.000 0.444 70 D N -0.415 119.983 120.400 -0.004 0.000 2.219 70 D HA -0.101 4.539 4.640 0.000 0.000 0.205 70 D C 1.705 177.962 176.300 -0.073 0.000 0.970 70 D CA 1.063 55.057 54.000 -0.011 0.000 0.851 70 D CB -0.581 40.209 40.800 -0.015 0.000 0.943 70 D HN 0.652 nan 8.370 nan 0.000 0.488 71 N N -0.150 118.477 118.700 -0.121 0.000 2.166 71 N HA -0.096 4.644 4.740 0.000 0.000 0.186 71 N C 1.804 177.156 175.510 -0.263 0.000 1.019 71 N CA 0.667 53.622 53.050 -0.157 0.000 0.856 71 N CB 0.061 38.463 38.487 -0.143 0.000 0.993 71 N HN 0.059 nan 8.380 nan 0.000 0.426 72 M N 0.235 119.555 119.600 -0.468 0.000 2.117 72 M HA -0.042 4.438 4.480 0.000 0.000 0.262 72 M C 2.416 178.334 176.300 -0.636 0.000 1.065 72 M CA 1.149 55.965 55.300 -0.807 0.000 1.114 72 M CB -1.450 30.074 32.600 -1.792 0.000 1.361 72 M HN 0.197 nan 8.290 nan 0.000 0.408 73 G N 0.091 108.618 108.800 -0.455 0.000 2.422 73 G HA2 -0.202 3.759 3.960 0.000 0.000 0.218 73 G HA3 -0.202 3.759 3.960 0.000 0.000 0.218 73 G C 1.633 176.511 174.900 -0.038 0.000 1.146 73 G CA 0.639 45.699 45.100 -0.067 0.000 0.769 73 G HN 0.375 nan 8.290 nan 0.000 0.547 74 M N -0.229 119.329 119.600 -0.070 0.000 2.175 74 M HA 0.067 4.548 4.480 0.000 0.000 0.264 74 M C 2.679 178.952 176.300 -0.046 0.000 1.063 74 M CA 1.263 56.541 55.300 -0.037 0.000 1.119 74 M CB -0.278 32.298 32.600 -0.040 0.000 1.377 74 M HN 0.212 nan 8.290 nan 0.000 0.415 75 M N -0.264 119.280 119.600 -0.093 0.000 2.175 75 M HA -0.108 4.373 4.480 0.000 0.000 0.264 75 M C 2.463 178.736 176.300 -0.046 0.000 1.063 75 M CA 1.627 56.878 55.300 -0.081 0.000 1.119 75 M CB -0.638 31.886 32.600 -0.128 0.000 1.377 75 M HN 0.332 nan 8.290 nan 0.000 0.415 76 A N 0.658 123.455 122.820 -0.039 0.000 1.908 76 A HA -0.193 4.128 4.320 0.000 0.000 0.218 76 A C 2.336 179.941 177.584 0.034 0.000 1.181 76 A CA 2.380 54.430 52.037 0.022 0.000 0.627 76 A CB -1.405 17.647 19.000 0.085 0.000 0.818 76 A HN 0.609 nan 8.150 nan 0.000 0.445 77 T N -1.678 112.895 114.554 0.031 0.000 2.867 77 T HA -0.039 4.311 4.350 0.000 0.000 0.268 77 T C 1.809 176.527 174.700 0.029 0.000 1.057 77 T CA 1.326 63.450 62.100 0.040 0.000 1.136 77 T CB -0.596 68.301 68.868 0.049 0.000 0.874 77 T HN 0.373 nan 8.240 nan 0.000 0.466 78 I N 0.755 121.334 120.570 0.015 0.000 2.226 78 I HA -0.080 4.091 4.170 0.000 0.000 0.245 78 I C 2.553 178.674 176.117 0.007 0.000 1.100 78 I CA 1.354 62.659 61.300 0.008 0.000 1.374 78 I CB -0.437 37.560 38.000 -0.006 0.000 1.057 78 I HN 0.230 nan 8.210 nan 0.000 0.413 79 I N 0.932 121.507 120.570 0.009 0.000 2.163 79 I HA -0.323 3.847 4.170 0.000 0.000 0.243 79 I C 2.284 178.414 176.117 0.021 0.000 1.085 79 I CA 1.434 62.742 61.300 0.014 0.000 1.347 79 I CB -0.540 37.471 38.000 0.019 0.000 1.044 79 I HN 0.303 nan 8.210 nan 0.000 0.408 80 N N 1.091 119.808 118.700 0.029 0.000 2.120 80 N HA -0.130 4.610 4.740 0.000 0.000 0.188 80 N C 1.889 177.414 175.510 0.025 0.000 1.024 80 N CA 1.631 54.701 53.050 0.033 0.000 0.852 80 N CB -0.780 37.732 38.487 0.041 0.000 1.003 80 N HN 0.445 nan 8.380 nan 0.000 0.424 81 G N 1.219 110.032 108.800 0.021 0.000 2.418 81 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 81 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 81 G C 1.651 176.551 174.900 0.000 0.000 1.158 81 G CA 0.358 45.465 45.100 0.012 0.000 0.771 81 G HN 0.244 nan 8.290 nan 0.000 0.545 82 L N 0.458 121.681 121.223 0.000 0.000 2.156 82 L HA 0.030 4.370 4.340 0.000 0.000 0.208 82 L C 3.347 180.211 176.870 -0.009 0.000 1.095 82 L CA 0.788 55.623 54.840 -0.008 0.000 0.770 82 L CB -0.322 41.733 42.059 -0.007 0.000 0.914 82 L HN 0.318 nan 8.230 nan 0.000 0.439 83 A N -0.080 122.743 122.820 0.005 0.000 1.898 83 A HA -0.158 4.163 4.320 0.000 0.000 0.216 83 A C 2.277 179.865 177.584 0.007 0.000 1.181 83 A CA 1.121 53.166 52.037 0.014 0.000 0.620 83 A CB -0.560 18.459 19.000 0.033 0.000 0.819 83 A HN 0.338 nan 8.150 nan 0.000 0.442 84 L N -0.587 120.640 121.223 0.007 0.000 2.093 84 L HA -0.166 4.174 4.340 0.000 0.000 0.208 84 L C 2.587 179.444 176.870 -0.021 0.000 1.085 84 L CA 2.082 56.924 54.840 0.004 0.000 0.755 84 L CB -0.390 41.675 42.059 0.010 0.000 0.904 84 L HN 0.653 nan 8.230 nan 0.000 0.435 85 E N 0.115 120.296 120.200 -0.032 0.000 2.085 85 E HA -0.317 4.033 4.350 0.000 0.000 0.194 85 E C 1.824 178.365 176.600 -0.098 0.000 0.994 85 E CA 1.749 58.117 56.400 -0.053 0.000 0.801 85 E CB -0.015 29.660 29.700 -0.042 0.000 0.743 85 E HN 0.457 nan 8.360 nan 0.000 0.453 86 N N 0.290 118.921 118.700 -0.115 0.000 2.069 86 N HA -0.184 4.556 4.740 0.000 0.000 0.191 86 N C 1.654 176.944 175.510 -0.368 0.000 1.031 86 N CA 2.008 54.916 53.050 -0.237 0.000 0.852 86 N CB -0.331 38.072 38.487 -0.138 0.000 1.018 86 N HN 0.235 nan 8.380 nan 0.000 0.423 87 A N 0.212 122.951 122.820 -0.135 0.000 1.933 87 A HA -0.063 4.257 4.320 0.000 0.000 0.218 87 A C 2.316 179.883 177.584 -0.028 0.000 1.175 87 A CA 1.123 53.146 52.037 -0.024 0.000 0.628 87 A CB -0.746 18.281 19.000 0.046 0.000 0.814 87 A HN 0.389 nan 8.150 nan 0.000 0.444 88 L N -0.907 120.284 121.223 -0.052 0.000 2.179 88 L HA -0.122 4.218 4.340 0.000 0.000 0.208 88 L C 2.249 179.095 176.870 -0.041 0.000 1.096 88 L CA 1.144 55.968 54.840 -0.026 0.000 0.779 88 L CB -0.501 41.544 42.059 -0.023 0.000 0.922 88 L HN 0.477 nan 8.230 nan 0.000 0.443 89 N N -1.109 117.524 118.700 -0.113 0.000 2.166 89 N HA -0.188 4.552 4.740 0.000 0.000 0.186 89 N C 1.652 177.144 175.510 -0.030 0.000 1.019 89 N CA 0.678 53.666 53.050 -0.102 0.000 0.856 89 N CB -0.000 38.393 38.487 -0.157 0.000 0.993 89 N HN 0.341 nan 8.380 nan 0.000 0.426 90 H N 0.262 119.342 119.070 0.017 0.000 2.521 90 H HA 0.023 4.580 4.556 0.000 0.000 0.286 90 H C 1.325 176.665 175.328 0.019 0.000 1.034 90 H CA 0.729 56.788 56.048 0.018 0.000 1.278 90 H CB -0.008 29.768 29.762 0.024 0.000 1.386 90 H HN 0.267 nan 8.280 nan 0.000 0.567 91 L N -0.267 121.027 121.223 0.119 0.000 2.700 91 L HA 0.105 4.445 4.340 0.000 0.000 0.234 91 L C 0.072 176.971 176.870 0.049 0.000 1.156 91 L CA -0.061 54.824 54.840 0.075 0.000 0.946 91 L CB -0.223 41.873 42.059 0.061 0.000 1.216 91 L HN 0.137 nan 8.230 nan 0.000 0.493 92 N N -1.062 117.665 118.700 0.045 0.000 2.714 92 N HA -0.159 4.582 4.740 0.000 0.000 0.250 92 N C -0.313 175.206 175.510 0.015 0.000 1.117 92 N CA 0.102 53.169 53.050 0.028 0.000 0.719 92 N CB -1.105 37.400 38.487 0.029 0.000 1.081 92 N HN 0.049 nan 8.380 nan 0.000 0.557 93 V N 0.824 120.744 119.914 0.010 0.000 2.488 93 V HA 0.119 4.240 4.120 0.000 0.000 0.277 93 V C 0.792 176.881 176.094 -0.008 0.000 1.046 93 V CA -0.556 61.746 62.300 0.003 0.000 0.986 93 V CB 1.272 33.097 31.823 0.005 0.000 0.989 93 V HN 0.260 nan 8.190 nan 0.000 0.475 94 N N 3.420 122.114 118.700 -0.010 0.000 2.438 94 N HA 0.131 4.871 4.740 0.000 0.000 0.267 94 N C -0.273 175.218 175.510 -0.031 0.000 1.222 94 N CA 0.505 53.543 53.050 -0.020 0.000 0.930 94 N CB 0.800 39.275 38.487 -0.019 0.000 1.083 94 N HN 0.879 nan 8.380 nan 0.000 0.476 95 T N 3.229 117.758 114.554 -0.041 0.000 2.916 95 T HA 0.622 4.972 4.350 0.000 0.000 0.305 95 T C -1.151 173.508 174.700 -0.067 0.000 1.119 95 T CA -0.727 61.340 62.100 -0.055 0.000 1.008 95 T CB 0.653 69.493 68.868 -0.047 0.000 1.129 95 T HN 0.387 nan 8.240 nan 0.000 0.480 96 I N 3.619 124.130 120.570 -0.098 0.000 2.656 96 I HA 0.643 4.814 4.170 0.000 0.000 0.292 96 I C -1.275 174.772 176.117 -0.118 0.000 1.144 96 I CA -0.974 60.264 61.300 -0.103 0.000 1.038 96 I CB 2.061 39.953 38.000 -0.180 0.000 1.244 96 I HN 0.458 nan 8.210 nan 0.000 0.420 97 V N 7.886 127.780 119.914 -0.034 0.000 2.364 97 V HA 0.362 4.483 4.120 0.000 0.000 0.272 97 V C -0.088 175.994 176.094 -0.019 0.000 1.036 97 V CA -0.345 61.928 62.300 -0.045 0.000 0.880 97 V CB 1.055 32.876 31.823 -0.002 0.000 0.991 97 V HN 0.452 nan 8.190 nan 0.000 0.460 98 L N 4.431 125.590 121.223 -0.108 0.000 2.298 98 L HA 0.539 4.879 4.340 0.000 0.000 0.284 98 L C 0.193 177.120 176.870 0.094 0.000 1.013 98 L CA 0.055 54.882 54.840 -0.022 0.000 0.824 98 L CB 1.815 43.795 42.059 -0.131 0.000 1.221 98 L HN 0.638 nan 8.230 nan 0.000 0.418 99 S N 1.387 117.148 115.700 0.101 0.000 2.509 99 S HA 0.584 5.054 4.470 0.000 0.000 0.297 99 S C 0.847 175.504 174.600 0.094 0.000 1.118 99 S CA -0.137 58.119 58.200 0.092 0.000 1.074 99 S CB 1.879 65.108 63.200 0.048 0.000 1.038 99 S HN 0.687 nan 8.310 nan 0.000 0.498 100 A N 4.527 127.395 122.820 0.081 0.000 2.119 100 A HA 0.269 4.589 4.320 0.000 0.000 0.216 100 A C 0.586 178.192 177.584 0.036 0.000 1.152 100 A CA 0.632 52.702 52.037 0.056 0.000 0.708 100 A CB -0.171 18.848 19.000 0.033 0.000 0.805 100 A HN 0.685 nan 8.150 nan 0.000 0.460 101 I N 0.369 120.953 120.570 0.022 0.000 2.354 101 I HA 0.220 4.390 4.170 0.000 0.000 0.292 101 I C 0.142 176.260 176.117 0.002 0.000 0.989 101 I CA -0.584 60.716 61.300 -0.000 0.000 1.188 101 I CB 1.269 39.257 38.000 -0.019 0.000 1.342 101 I HN 0.149 nan 8.210 nan 0.000 0.457 102 K N 4.768 125.167 120.400 -0.002 0.000 2.447 102 K HA 0.119 4.440 4.320 0.000 0.000 0.281 102 K C -0.549 176.040 176.600 -0.018 0.000 1.031 102 K CA 0.269 56.554 56.287 -0.004 0.000 1.019 102 K CB 0.382 32.881 32.500 -0.003 0.000 0.918 102 K HN 0.708 nan 8.250 nan 0.000 0.476 103 C N 6.100 125.385 119.300 -0.024 0.000 3.238 103 C HA 0.154 4.614 4.460 0.000 0.000 0.308 103 C C 0.491 175.450 174.990 -0.052 0.000 0.971 103 C CA -0.829 58.167 59.018 -0.036 0.000 1.207 103 C CB -0.629 27.091 27.740 -0.034 0.000 1.696 103 C HN 0.978 nan 8.230 nan 0.000 0.609 104 D N 1.010 121.376 120.400 -0.055 0.000 2.182 104 D HA -0.124 4.517 4.640 0.000 0.000 0.201 104 D C 1.800 178.041 176.300 -0.099 0.000 0.986 104 D CA 1.322 55.273 54.000 -0.082 0.000 0.847 104 D CB 0.282 41.045 40.800 -0.060 0.000 0.942 104 D HN 0.687 nan 8.370 nan 0.000 0.467 105 K N -0.414 119.944 120.400 -0.071 0.000 2.439 105 K HA -0.025 4.295 4.320 0.000 0.000 0.197 105 K C 1.338 177.895 176.600 -0.071 0.000 1.041 105 K CA 0.282 56.529 56.287 -0.066 0.000 0.970 105 K CB 0.440 32.912 32.500 -0.046 0.000 0.773 105 K HN 0.075 nan 8.250 nan 0.000 0.479 106 L N -1.004 120.174 121.223 -0.076 0.000 2.600 106 L HA 0.080 4.420 4.340 0.000 0.000 0.213 106 L C 0.195 177.016 176.870 -0.081 0.000 1.045 106 L CA 0.318 55.119 54.840 -0.065 0.000 0.863 106 L CB 1.048 43.080 42.059 -0.045 0.000 1.189 106 L HN -0.148 nan 8.230 nan 0.000 0.484 107 V N -4.293 115.561 119.914 -0.101 0.000 3.114 107 V HA 0.512 4.632 4.120 0.000 0.000 0.308 107 V C -0.844 175.164 176.094 -0.144 0.000 1.168 107 V CA -1.075 61.173 62.300 -0.086 0.000 1.015 107 V CB 1.552 33.363 31.823 -0.020 0.000 1.050 107 V HN 0.115 nan 8.190 nan 0.000 0.433 108 H N 0.417 119.474 119.070 -0.021 0.000 2.551 108 H HA 0.528 5.085 4.556 0.000 0.000 0.358 108 H C -0.052 175.274 175.328 -0.002 0.000 1.151 108 H CA 0.243 56.282 56.048 -0.015 0.000 1.374 108 H CB 1.119 30.867 29.762 -0.024 0.000 1.473 108 H HN 0.886 nan 8.280 nan 0.000 0.574 109 E N 1.150 121.434 120.200 0.140 0.000 2.283 109 E HA 0.166 4.516 4.350 0.000 0.000 0.278 109 E C -0.473 176.190 176.600 0.106 0.000 1.027 109 E CA -0.769 55.688 56.400 0.094 0.000 0.843 109 E CB 0.673 30.412 29.700 0.066 0.000 1.062 109 E HN 0.677 nan 8.360 nan 0.000 0.401 110 S N 2.920 118.690 115.700 0.117 0.000 2.565 110 S HA 0.452 4.922 4.470 0.000 0.000 0.276 110 S C -0.304 174.357 174.600 0.103 0.000 1.326 110 S CA -0.228 58.063 58.200 0.151 0.000 1.045 110 S CB 1.044 64.396 63.200 0.252 0.000 0.918 110 S HN 0.524 nan 8.310 nan 0.000 0.505 111 S N 1.267 117.024 115.700 0.095 0.000 2.611 111 S HA 0.706 5.177 4.470 0.000 0.000 0.268 111 S C 0.703 175.337 174.600 0.056 0.000 1.156 111 S CA -0.539 57.698 58.200 0.060 0.000 0.817 111 S CB 0.625 63.854 63.200 0.048 0.000 1.122 111 S HN 1.398 nan 8.310 nan 0.000 0.466 112 A N 1.721 124.563 122.820 0.036 0.000 1.883 112 A HA -0.127 4.194 4.320 0.000 0.000 0.217 112 A C 1.916 179.519 177.584 0.031 0.000 1.186 112 A CA 2.191 54.245 52.037 0.029 0.000 0.624 112 A CB -1.427 17.583 19.000 0.016 0.000 0.822 112 A HN 0.781 nan 8.150 nan 0.000 0.444 113 N N 0.563 119.278 118.700 0.026 0.000 2.084 113 N HA -0.132 4.608 4.740 0.000 0.000 0.190 113 N C 1.393 176.913 175.510 0.018 0.000 1.030 113 N CA 1.636 54.697 53.050 0.020 0.000 0.849 113 N CB -0.576 37.921 38.487 0.017 0.000 1.012 113 N HN 0.508 nan 8.380 nan 0.000 0.423 114 N N 0.739 119.453 118.700 0.023 0.000 2.270 114 N HA 0.019 4.759 4.740 0.000 0.000 0.181 114 N C 1.878 177.394 175.510 0.011 0.000 1.016 114 N CA 0.332 53.386 53.050 0.006 0.000 0.870 114 N CB -0.164 38.329 38.487 0.010 0.000 0.979 114 N HN 0.323 nan 8.380 nan 0.000 0.431 115 I N 1.152 121.756 120.570 0.058 0.000 2.163 115 I HA -0.249 3.921 4.170 0.000 0.000 0.240 115 I C 2.436 178.585 176.117 0.052 0.000 1.081 115 I CA 1.032 62.388 61.300 0.093 0.000 1.353 115 I CB -0.175 37.925 38.000 0.166 0.000 1.054 115 I HN 0.111 nan 8.210 nan 0.000 0.407 116 K N 1.468 121.891 120.400 0.039 0.000 2.044 116 K HA -0.296 4.024 4.320 0.000 0.000 0.210 116 K C 2.246 178.850 176.600 0.008 0.000 1.049 116 K CA 1.933 58.234 56.287 0.023 0.000 0.927 116 K CB -0.128 32.383 32.500 0.018 0.000 0.713 116 K HN 0.128 nan 8.250 nan 0.000 0.443 117 K N -0.171 120.228 120.400 -0.003 0.000 2.097 117 K HA -0.118 4.202 4.320 0.000 0.000 0.206 117 K C 1.914 178.495 176.600 -0.032 0.000 1.049 117 K CA 1.211 57.486 56.287 -0.019 0.000 0.933 117 K CB -0.137 32.345 32.500 -0.030 0.000 0.717 117 K HN 0.254 nan 8.250 nan 0.000 0.442 118 A N 1.041 123.838 122.820 -0.039 0.000 1.968 118 A HA -0.057 4.263 4.320 0.000 0.000 0.217 118 A C 2.004 179.571 177.584 -0.028 0.000 1.169 118 A CA 1.029 53.033 52.037 -0.055 0.000 0.638 118 A CB -0.375 18.574 19.000 -0.084 0.000 0.812 118 A HN 0.313 nan 8.150 nan 0.000 0.446 119 I N -0.845 119.723 120.570 -0.003 0.000 2.252 119 I HA -0.212 3.959 4.170 0.000 0.000 0.245 119 I C 2.460 178.579 176.117 0.003 0.000 1.102 119 I CA 1.450 62.757 61.300 0.011 0.000 1.385 119 I CB -0.328 37.690 38.000 0.031 0.000 1.064 119 I HN 0.294 nan 8.210 nan 0.000 0.414 120 E N 1.200 121.399 120.200 -0.002 0.000 2.085 120 E HA -0.236 4.114 4.350 0.000 0.000 0.194 120 E C 1.924 178.518 176.600 -0.010 0.000 0.994 120 E CA 1.412 57.809 56.400 -0.005 0.000 0.801 120 E CB 0.004 29.700 29.700 -0.006 0.000 0.743 120 E HN 0.323 nan 8.360 nan 0.000 0.453 121 K N 0.326 120.716 120.400 -0.017 0.000 2.486 121 K HA -0.009 4.311 4.320 0.000 0.000 0.194 121 K C -0.357 176.232 176.600 -0.019 0.000 1.033 121 K CA 0.437 56.711 56.287 -0.021 0.000 1.004 121 K CB 0.167 32.647 32.500 -0.034 0.000 0.798 121 K HN 0.108 nan 8.250 nan 0.000 0.495 122 E N 1.100 121.293 120.200 -0.013 0.000 2.297 122 E HA -0.255 4.095 4.350 0.000 0.000 0.228 122 E C -0.857 175.735 176.600 -0.013 0.000 1.213 122 E CA 0.332 56.728 56.400 -0.007 0.000 0.712 122 E CB -1.493 28.205 29.700 -0.003 0.000 1.202 122 E HN 0.460 nan 8.360 nan 0.000 0.376 123 Q N -0.053 119.730 119.800 -0.028 0.000 2.306 123 Q HA 0.369 4.709 4.340 0.000 0.000 0.241 123 Q C 0.136 176.111 176.000 -0.043 0.000 0.948 123 Q CA -0.489 55.289 55.803 -0.043 0.000 0.886 123 Q CB 1.514 30.210 28.738 -0.071 0.000 1.227 123 Q HN 0.039 nan 8.270 nan 0.000 0.457 124 V N 3.452 123.341 119.914 -0.042 0.000 2.479 124 V HA 0.041 4.161 4.120 0.000 0.000 0.281 124 V C 0.077 176.107 176.094 -0.106 0.000 1.031 124 V CA 0.465 62.738 62.300 -0.045 0.000 1.038 124 V CB 0.143 31.950 31.823 -0.026 0.000 0.981 124 V HN 0.709 nan 8.190 nan 0.000 0.478 125 M N 6.698 126.207 119.600 -0.152 0.000 2.080 125 M HA 0.483 4.963 4.480 0.000 0.000 0.350 125 M C -0.588 175.474 176.300 -0.397 0.000 1.173 125 M CA -0.020 55.064 55.300 -0.361 0.000 1.052 125 M CB 1.010 33.305 32.600 -0.508 0.000 1.577 125 M HN 0.439 nan 8.290 nan 0.000 0.455 126 I N 4.093 124.452 120.570 -0.353 0.000 2.307 126 I HA 0.288 4.458 4.170 0.000 0.000 0.287 126 I C -0.797 175.173 176.117 -0.246 0.000 1.054 126 I CA -0.266 60.913 61.300 -0.203 0.000 1.218 126 I CB 0.214 38.159 38.000 -0.092 0.000 1.398 126 I HN 0.522 nan 8.210 nan 0.000 0.475 127 F N 5.688 125.646 119.950 0.014 0.000 2.410 127 F HA 0.500 5.028 4.527 0.000 0.000 0.348 127 F C 0.314 176.121 175.800 0.011 0.000 1.106 127 F CA -0.379 57.627 58.000 0.011 0.000 1.163 127 F CB 1.328 40.332 39.000 0.006 0.000 1.129 127 F HN 0.113 nan 8.300 nan 0.000 0.516 128 V N 2.325 122.364 119.914 0.208 0.000 3.049 128 V HA 0.669 4.789 4.120 0.000 0.000 0.309 128 V C -0.085 176.061 176.094 0.088 0.000 1.148 128 V CA -0.547 61.819 62.300 0.109 0.000 0.990 128 V CB 1.917 33.777 31.823 0.062 0.000 1.039 128 V HN 0.911 nan 8.190 nan 0.000 0.430 129 A N 3.113 125.966 122.820 0.055 0.000 2.905 129 A HA 0.012 4.333 4.320 0.000 0.000 0.260 129 A C 1.804 179.405 177.584 0.028 0.000 1.398 129 A CA 1.762 53.818 52.037 0.031 0.000 0.840 129 A CB -1.804 17.206 19.000 0.017 0.000 1.059 129 A HN 2.938 nan 8.150 nan 0.000 0.647 130 G N -1.296 107.525 108.800 0.034 0.000 2.629 130 G HA2 -0.234 3.726 3.960 0.000 0.000 0.313 130 G HA3 -0.234 3.726 3.960 0.000 0.000 0.313 130 G C 1.515 176.373 174.900 -0.069 0.000 1.217 130 G CA 2.435 47.533 45.100 -0.003 0.000 0.994 130 G HN 2.352 nan 8.290 nan 0.000 0.549 131 T N -1.995 112.474 114.554 -0.142 0.000 3.054 131 T HA 0.493 4.844 4.350 0.000 0.000 0.255 131 T C 2.306 177.023 174.700 0.028 0.000 1.035 131 T CA 1.475 63.453 62.100 -0.203 0.000 0.941 131 T CB 0.541 69.013 68.868 -0.660 0.000 1.026 131 T HN 2.747 nan 8.240 nan 0.000 0.533 132 G N 0.784 109.613 108.800 0.048 0.000 2.162 132 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 132 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 132 G C -0.201 174.702 174.900 0.004 0.000 0.976 132 G CA 0.011 45.136 45.100 0.040 0.000 0.655 132 G HN 0.549 nan 8.290 nan 0.000 0.533 133 F N 1.571 121.525 119.950 0.007 0.000 2.546 133 F HA 0.627 5.155 4.527 0.001 0.000 0.320 133 F C -1.688 174.272 175.800 0.268 0.000 1.076 133 F CA -2.180 55.908 58.000 0.147 0.000 0.928 133 F CB 2.341 41.476 39.000 0.225 0.000 1.189 133 F HN -0.133 nan 8.300 nan 0.000 0.465 134 P HA 0.125 nan 4.420 nan 0.000 0.274 134 P C -0.993 176.593 177.300 0.477 0.000 1.256 134 P CA 0.068 63.342 63.100 0.291 0.000 0.795 134 P CB 0.594 32.385 31.700 0.152 0.000 1.038 135 Y N -4.339 116.053 120.300 0.152 0.000 4.569 135 Y HA -0.200 4.350 4.550 0.000 0.000 0.237 135 Y C -0.099 175.682 175.900 -0.198 0.000 1.090 135 Y CA 0.428 58.517 58.100 -0.019 0.000 2.052 135 Y CB -2.877 35.530 38.460 -0.088 0.000 1.621 135 Y HN 0.142 nan 8.280 nan 0.000 0.682 136 F N -0.048 119.986 119.950 0.140 0.000 2.508 136 F HA 0.611 5.138 4.527 0.000 0.000 0.325 136 F C 0.741 176.579 175.800 0.063 0.000 1.090 136 F CA -0.513 57.544 58.000 0.096 0.000 0.945 136 F CB 1.656 40.711 39.000 0.092 0.000 1.156 136 F HN -0.056 nan 8.300 nan 0.000 0.463 137 T N -2.391 112.300 114.554 0.228 0.000 2.912 137 T HA 0.244 4.594 4.350 0.000 0.000 0.280 137 T C 0.976 175.765 174.700 0.150 0.000 0.989 137 T CA -0.530 61.658 62.100 0.147 0.000 0.995 137 T CB 1.351 70.274 68.868 0.091 0.000 1.077 137 T HN 0.571 nan 8.240 nan 0.000 0.531 138 T N 0.963 115.580 114.554 0.105 0.000 2.759 138 T HA -0.131 4.220 4.350 0.000 0.000 0.269 138 T C 1.392 176.137 174.700 0.076 0.000 1.042 138 T CA 1.621 63.772 62.100 0.085 0.000 1.140 138 T CB -0.526 68.383 68.868 0.069 0.000 0.864 138 T HN 0.653 nan 8.240 nan 0.000 0.455 139 D N 1.414 121.858 120.400 0.073 0.000 2.097 139 D HA -0.086 4.554 4.640 0.000 0.000 0.195 139 D C 2.584 178.928 176.300 0.074 0.000 0.989 139 D CA 1.675 55.713 54.000 0.064 0.000 0.827 139 D CB -0.521 40.313 40.800 0.056 0.000 0.966 139 D HN 0.533 nan 8.370 nan 0.000 0.456 140 S N -0.030 115.737 115.700 0.112 0.000 2.382 140 S HA -0.146 4.324 4.470 0.000 0.000 0.228 140 S C 2.398 177.071 174.600 0.122 0.000 1.027 140 S CA 0.969 59.262 58.200 0.155 0.000 0.991 140 S CB -0.840 62.523 63.200 0.271 0.000 0.823 140 S HN 0.302 nan 8.310 nan 0.000 0.469 141 C N 2.298 121.652 119.300 0.089 0.000 2.440 141 C HA 0.232 4.693 4.460 0.000 0.000 0.278 141 C C 3.323 178.285 174.990 -0.047 0.000 1.295 141 C CA 0.338 59.343 59.018 -0.021 0.000 1.738 141 C CB -1.817 25.914 27.740 -0.015 0.000 1.987 141 C HN 0.750 nan 8.230 nan 0.000 0.492 142 A N 0.863 123.683 122.820 0.000 0.000 1.933 142 A HA 0.040 4.360 4.320 0.000 0.000 0.218 142 A C 2.375 179.947 177.584 -0.020 0.000 1.175 142 A CA 2.141 54.176 52.037 -0.003 0.000 0.628 142 A CB -0.861 18.159 19.000 0.033 0.000 0.814 142 A HN 0.577 nan 8.150 nan 0.000 0.444 143 A N -0.139 122.678 122.820 -0.004 0.000 1.877 143 A HA -0.068 4.253 4.320 0.000 0.000 0.216 143 A C 2.112 179.668 177.584 -0.047 0.000 1.186 143 A CA 1.542 53.573 52.037 -0.011 0.000 0.620 143 A CB -0.601 18.401 19.000 0.004 0.000 0.822 143 A HN 0.474 nan 8.150 nan 0.000 0.443 144 I N -0.819 119.712 120.570 -0.066 0.000 2.226 144 I HA -0.235 3.936 4.170 0.000 0.000 0.245 144 I C 2.634 178.645 176.117 -0.177 0.000 1.100 144 I CA 1.013 62.246 61.300 -0.112 0.000 1.374 144 I CB -0.201 37.715 38.000 -0.140 0.000 1.057 144 I HN 0.161 nan 8.210 nan 0.000 0.413 145 R N 0.721 121.077 120.500 -0.241 0.000 2.092 145 R HA -0.014 4.326 4.340 0.000 0.000 0.231 145 R C 2.298 178.467 176.300 -0.218 0.000 1.119 145 R CA 1.384 57.246 56.100 -0.397 0.000 0.970 145 R CB -1.007 28.939 30.300 -0.590 0.000 0.864 145 R HN 0.379 nan 8.270 nan 0.000 0.440 146 A N 1.197 123.951 122.820 -0.109 0.000 1.877 146 A HA -0.068 4.252 4.320 0.000 0.000 0.216 146 A C 2.389 179.951 177.584 -0.037 0.000 1.186 146 A CA 1.883 53.896 52.037 -0.040 0.000 0.620 146 A CB -0.650 18.344 19.000 -0.009 0.000 0.822 146 A HN 0.320 nan 8.150 nan 0.000 0.443 147 A N -0.570 122.218 122.820 -0.052 0.000 1.902 147 A HA -0.188 4.133 4.320 0.000 0.000 0.217 147 A C 2.026 179.582 177.584 -0.047 0.000 1.181 147 A CA 1.846 53.857 52.037 -0.043 0.000 0.623 147 A CB -0.566 18.404 19.000 -0.050 0.000 0.818 147 A HN 0.653 nan 8.150 nan 0.000 0.443 148 E N -0.546 119.606 120.200 -0.080 0.000 2.110 148 E HA -0.157 4.193 4.350 0.000 0.000 0.193 148 E C 1.835 178.415 176.600 -0.033 0.000 0.988 148 E CA 1.668 58.023 56.400 -0.076 0.000 0.804 148 E CB -0.068 29.548 29.700 -0.140 0.000 0.745 148 E HN 0.753 nan 8.360 nan 0.000 0.458 149 T N -2.126 112.413 114.554 -0.025 0.000 3.129 149 T HA 0.084 4.434 4.350 0.000 0.000 0.251 149 T C 0.116 174.837 174.700 0.034 0.000 1.117 149 T CA 0.386 62.509 62.100 0.037 0.000 1.034 149 T CB -0.092 68.828 68.868 0.086 0.000 0.968 149 T HN 0.239 nan 8.240 nan 0.000 0.526 150 E N 0.791 121.000 120.200 0.015 0.000 2.389 150 E HA -0.140 4.210 4.350 0.000 0.000 0.243 150 E C -0.798 175.822 176.600 0.033 0.000 1.154 150 E CA 0.128 56.540 56.400 0.019 0.000 0.723 150 E CB -2.084 27.629 29.700 0.020 0.000 1.261 150 E HN 0.521 nan 8.360 nan 0.000 0.390 151 S N 0.400 116.120 115.700 0.033 0.000 2.513 151 S HA 0.206 4.676 4.470 0.000 0.000 0.276 151 S C 1.283 175.908 174.600 0.041 0.000 1.254 151 S CA 0.027 58.254 58.200 0.045 0.000 1.053 151 S CB 1.468 64.697 63.200 0.048 0.000 0.958 151 S HN 0.418 nan 8.310 nan 0.000 0.491 152 S N 2.530 118.260 115.700 0.049 0.000 2.527 152 S HA 0.253 4.723 4.470 0.000 0.000 0.222 152 S C 0.336 174.973 174.600 0.061 0.000 0.985 152 S CA -0.036 58.197 58.200 0.054 0.000 0.921 152 S CB -0.192 63.041 63.200 0.056 0.000 0.772 152 S HN 0.678 nan 8.310 nan 0.000 0.529 153 I N 0.418 121.019 120.570 0.052 0.000 2.722 153 I HA 0.516 4.687 4.170 0.000 0.000 0.295 153 I C -1.841 174.302 176.117 0.044 0.000 1.161 153 I CA -1.298 60.032 61.300 0.050 0.000 1.032 153 I CB 2.230 40.247 38.000 0.028 0.000 1.244 153 I HN 0.081 nan 8.210 nan 0.000 0.421 154 I N 7.476 128.083 120.570 0.062 0.000 2.362 154 I HA 0.320 4.490 4.170 0.000 0.000 0.289 154 I C -0.566 175.606 176.117 0.091 0.000 0.994 154 I CA -0.669 60.672 61.300 0.068 0.000 1.158 154 I CB 1.417 39.461 38.000 0.073 0.000 1.315 154 I HN 0.297 nan 8.210 nan 0.000 0.451 155 L N 6.918 128.205 121.223 0.107 0.000 2.385 155 L HA 0.281 4.621 4.340 0.000 0.000 0.281 155 L C 0.023 177.036 176.870 0.237 0.000 1.106 155 L CA 0.039 55.021 54.840 0.236 0.000 0.856 155 L CB 0.275 42.487 42.059 0.255 0.000 1.186 155 L HN 0.538 nan 8.230 nan 0.000 0.453 156 M N 3.715 123.438 119.600 0.205 0.000 2.754 156 M HA 0.210 4.691 4.480 0.000 0.000 0.327 156 M C 0.559 176.731 176.300 -0.212 0.000 1.288 156 M CA -0.252 55.067 55.300 0.032 0.000 1.324 156 M CB 0.814 33.444 32.600 0.050 0.000 1.169 156 M HN 0.559 nan 8.290 nan 0.000 0.494 157 G N 3.875 112.437 108.800 -0.396 0.000 2.334 157 G HA2 0.206 4.167 3.960 0.000 0.000 0.261 157 G HA3 0.206 4.167 3.960 0.000 0.000 0.261 157 G C 0.142 174.824 174.900 -0.364 0.000 1.257 157 G CA -0.351 44.304 45.100 -0.742 0.000 0.935 157 G HN 0.440 nan 8.290 nan 0.000 0.480 158 K N 2.460 122.659 120.400 -0.335 0.000 2.156 158 K HA 0.234 4.554 4.320 0.000 0.000 0.254 158 K C -0.314 176.219 176.600 -0.110 0.000 0.950 158 K CA -0.865 55.336 56.287 -0.143 0.000 0.849 158 K CB 1.755 34.220 32.500 -0.058 0.000 1.100 158 K HN 0.433 nan 8.250 nan 0.000 0.434 159 N N 1.413 120.077 118.700 -0.060 0.000 2.719 159 N HA 0.155 4.896 4.740 0.000 0.000 0.243 159 N C 0.758 176.258 175.510 -0.016 0.000 1.104 159 N CA 0.213 53.240 53.050 -0.038 0.000 0.981 159 N CB 0.889 39.359 38.487 -0.029 0.000 1.290 159 N HN 0.947 nan 8.380 nan 0.000 0.513 160 G N 0.198 108.995 108.800 -0.006 0.000 2.352 160 G HA2 -0.237 3.723 3.960 0.000 0.000 0.204 160 G HA3 -0.237 3.723 3.960 0.000 0.000 0.204 160 G C -0.201 174.717 174.900 0.029 0.000 1.004 160 G CA -0.418 44.686 45.100 0.007 0.000 0.648 160 G HN 0.375 nan 8.290 nan 0.000 0.491 161 V N 1.587 121.533 119.914 0.053 0.000 2.435 161 V HA 0.476 4.596 4.120 0.000 0.000 0.290 161 V C 0.943 177.160 176.094 0.205 0.000 1.030 161 V CA 0.028 62.404 62.300 0.127 0.000 0.881 161 V CB 1.699 33.612 31.823 0.149 0.000 0.983 161 V HN 0.177 nan 8.190 nan 0.000 0.445 162 D N 2.578 123.166 120.400 0.313 0.000 2.264 162 D HA 0.202 4.842 4.640 0.000 0.000 0.208 162 D C 1.042 177.620 176.300 0.462 0.000 0.966 162 D CA 1.835 56.041 54.000 0.344 0.000 0.864 162 D CB 0.363 41.330 40.800 0.278 0.000 0.933 162 D HN 0.837 nan 8.370 nan 0.000 0.499 163 G N -1.791 107.316 108.800 0.512 0.000 2.586 163 G HA2 0.244 4.204 3.960 0.000 0.000 0.105 163 G HA3 0.244 4.204 3.960 0.000 0.000 0.105 163 G C -1.543 173.449 174.900 0.153 0.000 1.129 163 G CA -0.393 44.913 45.100 0.344 0.000 1.127 163 G HN -0.071 nan 8.290 nan 0.000 0.532 164 V N 1.437 121.250 119.914 -0.169 0.000 2.398 164 V HA 0.732 4.852 4.120 0.000 0.000 0.286 164 V C -0.700 175.265 176.094 -0.214 0.000 1.026 164 V CA -0.303 61.921 62.300 -0.126 0.000 0.868 164 V CB 0.647 32.352 31.823 -0.197 0.000 0.982 164 V HN 0.597 nan 8.190 nan 0.000 0.443 165 Y N 1.158 121.542 120.300 0.140 0.000 3.123 165 Y HA 0.558 5.108 4.550 0.000 0.000 0.305 165 Y C 0.260 176.285 175.900 0.208 0.000 1.560 165 Y CA -1.050 57.160 58.100 0.183 0.000 1.048 165 Y CB 0.879 39.426 38.460 0.146 0.000 1.380 165 Y HN 0.502 nan 8.280 nan 0.000 0.618 174 N N -0.952 117.714 118.700 -0.056 0.000 2.701 174 N HA -0.084 4.657 4.740 0.000 0.000 0.250 174 N C 0.089 175.603 175.510 0.006 0.000 1.046 174 N CA 0.667 53.700 53.050 -0.028 0.000 0.733 174 N CB -1.314 37.166 38.487 -0.013 0.000 0.973 174 N HN 0.721 nan 8.380 nan 0.000 0.541 175 A N -0.180 122.639 122.820 -0.002 0.000 2.327 175 A HA 0.295 4.616 4.320 0.000 0.000 0.255 175 A C 0.486 178.215 177.584 0.242 0.000 1.099 175 A CA -0.094 52.004 52.037 0.102 0.000 0.801 175 A CB 0.408 19.476 19.000 0.114 0.000 1.062 175 A HN 0.463 nan 8.150 nan 0.000 0.496 176 Q N -0.213 119.711 119.800 0.207 0.000 2.256 176 Q HA 0.338 4.678 4.340 0.000 0.000 0.254 176 Q C -1.428 174.606 176.000 0.058 0.000 0.916 176 Q CA -0.103 55.762 55.803 0.103 0.000 0.932 176 Q CB 1.606 30.297 28.738 -0.078 0.000 1.207 176 Q HN 0.573 nan 8.270 nan 0.000 0.426 177 F N 2.545 122.380 119.950 -0.193 0.000 2.394 177 F HA 0.249 4.776 4.527 0.000 0.000 0.340 177 F C -0.954 174.592 175.800 -0.423 0.000 1.105 177 F CA -0.568 57.143 58.000 -0.482 0.000 1.124 177 F CB 0.539 39.311 39.000 -0.380 0.000 1.145 177 F HN 0.390 nan 8.300 nan 0.000 0.505 178 Y N 5.066 124.777 120.300 -0.980 0.000 2.341 178 Y HA 0.204 4.754 4.550 0.000 0.000 0.340 178 Y C 1.245 176.588 175.900 -0.928 0.000 0.997 178 Y CA -0.204 57.478 58.100 -0.697 0.000 1.149 178 Y CB 1.172 39.324 38.460 -0.514 0.000 1.171 178 Y HN 0.674 nan 8.280 nan 0.000 0.494 179 E N 1.360 121.396 120.200 -0.273 0.000 2.216 179 E HA -0.115 4.236 4.350 0.000 0.000 0.192 179 E C -0.312 176.266 176.600 -0.036 0.000 0.988 179 E CA 0.722 57.040 56.400 -0.137 0.000 0.834 179 E CB 0.305 30.002 29.700 -0.004 0.000 0.772 179 E HN 0.596 nan 8.360 nan 0.000 0.479 180 H N -0.728 118.277 119.070 -0.107 0.000 3.086 180 H HA 0.383 4.939 4.556 0.001 0.000 0.353 180 H C -1.434 173.827 175.328 -0.112 0.000 1.134 180 H CA -0.829 55.162 56.048 -0.096 0.000 1.248 180 H CB 0.842 30.569 29.762 -0.058 0.000 1.878 180 H HN -0.014 nan 8.280 nan 0.000 0.527 181 I N 1.015 121.093 120.570 -0.821 0.000 2.828 181 I HA 0.633 4.803 4.170 0.000 0.000 0.302 181 I C -0.687 174.899 176.117 -0.885 0.000 1.101 181 I CA -0.990 59.867 61.300 -0.739 0.000 1.031 181 I CB 2.473 40.093 38.000 -0.634 0.000 1.231 181 I HN 0.497 nan 8.210 nan 0.000 0.427 182 T N 1.883 116.113 114.554 -0.539 0.000 2.874 182 T HA 0.382 4.733 4.350 0.000 0.000 0.281 182 T C 0.735 175.215 174.700 -0.367 0.000 0.994 182 T CA -0.135 61.730 62.100 -0.392 0.000 1.015 182 T CB 0.842 69.634 68.868 -0.127 0.000 1.028 182 T HN 0.488 nan 8.240 nan 0.000 0.523 183 F N 0.632 120.517 119.950 -0.108 0.000 2.171 183 F HA -0.081 4.447 4.527 0.000 0.000 0.300 183 F C 2.347 178.100 175.800 -0.079 0.000 1.090 183 F CA 1.111 59.058 58.000 -0.087 0.000 1.293 183 F CB -0.733 38.235 39.000 -0.054 0.000 1.013 183 F HN 0.595 nan 8.300 nan 0.000 0.486 184 N N 0.376 119.142 118.700 0.111 0.000 2.025 184 N HA -0.274 4.466 4.740 0.000 0.000 0.194 184 N C 1.790 177.290 175.510 -0.017 0.000 1.044 184 N CA 1.581 54.656 53.050 0.041 0.000 0.851 184 N CB -0.356 38.150 38.487 0.033 0.000 1.036 184 N HN 0.148 nan 8.380 nan 0.000 0.422 185 M N 1.228 120.788 119.600 -0.067 0.000 2.260 185 M HA -0.121 4.359 4.480 0.000 0.000 0.261 185 M C 1.789 177.988 176.300 -0.167 0.000 1.066 185 M CA 1.119 56.345 55.300 -0.123 0.000 1.082 185 M CB -0.075 32.418 32.600 -0.178 0.000 1.388 185 M HN 0.232 nan 8.290 nan 0.000 0.419 186 A N 0.342 123.071 122.820 -0.151 0.000 1.841 186 A HA -0.082 4.239 4.320 0.000 0.000 0.214 186 A C 1.952 179.490 177.584 -0.077 0.000 1.195 186 A CA 2.008 53.960 52.037 -0.141 0.000 0.611 186 A CB -1.166 17.787 19.000 -0.079 0.000 0.835 186 A HN 0.696 nan 8.150 nan 0.000 0.443 187 L N -1.934 119.272 121.223 -0.029 0.000 2.044 187 L HA -0.005 4.335 4.340 0.000 0.000 0.205 187 L C 2.129 178.985 176.870 -0.023 0.000 1.075 187 L CA 2.440 57.271 54.840 -0.016 0.000 0.747 187 L CB -1.883 40.177 42.059 0.001 0.000 0.903 187 L HN 0.158 nan 8.230 nan 0.000 0.435 188 T N -1.094 113.445 114.554 -0.024 0.000 2.946 188 T HA -0.192 4.159 4.350 0.000 0.000 0.271 188 T C 1.656 176.344 174.700 -0.021 0.000 1.104 188 T CA 1.715 63.804 62.100 -0.019 0.000 1.114 188 T CB -0.305 68.553 68.868 -0.016 0.000 0.867 188 T HN 0.348 nan 8.240 nan 0.000 0.513 189 Q N 0.561 120.338 119.800 -0.039 0.000 2.188 189 Q HA 0.299 4.639 4.340 0.000 0.000 0.212 189 Q C 0.411 176.398 176.000 -0.021 0.000 0.846 189 Q CA -0.128 55.657 55.803 -0.030 0.000 0.989 189 Q CB -0.519 28.184 28.738 -0.058 0.000 1.114 189 Q HN 0.418 nan 8.270 nan 0.000 0.488 190 N N -0.314 118.374 118.700 -0.020 0.000 2.713 190 N HA -0.215 4.525 4.740 0.000 0.000 0.251 190 N C -0.953 174.549 175.510 -0.013 0.000 1.117 190 N CA 0.324 53.368 53.050 -0.010 0.000 0.770 190 N CB -0.904 37.584 38.487 0.002 0.000 1.137 190 N HN 0.320 nan 8.380 nan 0.000 0.566 191 L N 1.974 123.175 121.223 -0.036 0.000 2.363 191 L HA 0.093 4.433 4.340 0.000 0.000 0.286 191 L C 0.865 177.714 176.870 -0.034 0.000 1.106 191 L CA -0.004 54.810 54.840 -0.043 0.000 0.859 191 L CB 0.214 42.206 42.059 -0.111 0.000 1.223 191 L HN 0.009 nan 8.230 nan 0.000 0.446 192 K N 2.738 123.131 120.400 -0.011 0.000 2.121 192 K HA 0.153 4.473 4.320 0.000 0.000 0.235 192 K C 0.668 177.268 176.600 -0.001 0.000 1.200 192 K CA -0.376 55.910 56.287 -0.003 0.000 1.115 192 K CB 0.246 32.749 32.500 0.005 0.000 1.474 192 K HN 0.343 nan 8.250 nan 0.000 0.295 193 V N 1.712 121.621 119.914 -0.009 0.000 2.283 193 V HA -0.087 4.033 4.120 0.000 0.000 0.243 193 V C 1.103 177.207 176.094 0.017 0.000 1.039 193 V CA 1.251 63.548 62.300 -0.004 0.000 1.016 193 V CB -0.516 31.291 31.823 -0.026 0.000 0.650 193 V HN 0.695 nan 8.190 nan 0.000 0.449 194 M N -0.398 119.218 119.600 0.027 0.000 2.704 194 M HA 0.375 4.856 4.480 0.000 0.000 0.284 194 M C -1.178 175.137 176.300 0.025 0.000 1.275 194 M CA -0.851 54.468 55.300 0.033 0.000 0.811 194 M CB 1.941 34.570 32.600 0.048 0.000 1.741 194 M HN 0.248 nan 8.290 nan 0.000 0.458 195 D N 0.957 121.372 120.400 0.024 0.000 2.378 195 D HA 0.112 4.752 4.640 0.000 0.000 0.238 195 D C 0.742 177.047 176.300 0.008 0.000 1.180 195 D CA 0.001 54.010 54.000 0.014 0.000 0.895 195 D CB 0.974 41.782 40.800 0.014 0.000 1.192 195 D HN 0.707 nan 8.370 nan 0.000 0.438 196 A N 2.236 125.054 122.820 -0.003 0.000 1.948 196 A HA -0.202 4.118 4.320 0.000 0.000 0.220 196 A C 2.228 179.798 177.584 -0.024 0.000 1.177 196 A CA 2.181 54.211 52.037 -0.012 0.000 0.636 196 A CB -0.970 18.019 19.000 -0.017 0.000 0.815 196 A HN 0.735 nan 8.150 nan 0.000 0.449 197 T N 0.133 114.670 114.554 -0.029 0.000 2.737 197 T HA 0.010 4.360 4.350 0.000 0.000 0.265 197 T C 2.260 176.950 174.700 -0.017 0.000 1.038 197 T CA 1.589 63.665 62.100 -0.039 0.000 1.144 197 T CB -0.482 68.343 68.868 -0.072 0.000 0.866 197 T HN 0.622 nan 8.240 nan 0.000 0.434 198 A N 1.214 124.038 122.820 0.007 0.000 1.902 198 A HA -0.028 4.292 4.320 0.000 0.000 0.217 198 A C 2.211 179.787 177.584 -0.012 0.000 1.181 198 A CA 1.205 53.253 52.037 0.019 0.000 0.623 198 A CB -0.851 18.174 19.000 0.042 0.000 0.818 198 A HN 0.331 nan 8.150 nan 0.000 0.443 199 L N -0.324 120.894 121.223 -0.010 0.000 2.012 199 L HA -0.180 4.160 4.340 0.000 0.000 0.210 199 L C 3.012 179.782 176.870 -0.165 0.000 1.073 199 L CA 2.091 56.910 54.840 -0.035 0.000 0.748 199 L CB -1.058 41.014 42.059 0.022 0.000 0.891 199 L HN 0.410 nan 8.230 nan 0.000 0.431 200 A N -1.221 121.530 122.820 -0.115 0.000 1.883 200 A HA -0.198 4.122 4.320 0.000 0.000 0.217 200 A C 2.185 179.676 177.584 -0.154 0.000 1.186 200 A CA 1.617 53.574 52.037 -0.134 0.000 0.624 200 A CB -0.814 18.137 19.000 -0.083 0.000 0.822 200 A HN 0.315 nan 8.150 nan 0.000 0.444 201 L N -0.250 120.909 121.223 -0.108 0.000 2.042 201 L HA -0.192 4.148 4.340 0.000 0.000 0.210 201 L C 2.719 179.509 176.870 -0.134 0.000 1.076 201 L CA 1.560 56.347 54.840 -0.088 0.000 0.749 201 L CB -1.450 40.590 42.059 -0.031 0.000 0.893 201 L HN 0.551 nan 8.230 nan 0.000 0.432 202 C N -1.445 117.745 119.300 -0.183 0.000 2.446 202 C HA -0.169 4.291 4.460 0.000 0.000 0.277 202 C C 2.787 177.504 174.990 -0.455 0.000 1.275 202 C CA 0.398 59.272 59.018 -0.240 0.000 1.727 202 C CB -0.677 26.965 27.740 -0.165 0.000 2.010 202 C HN 0.552 nan 8.230 nan 0.000 0.486 203 Q N 0.543 119.915 119.800 -0.714 0.000 2.020 203 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 203 Q C 2.192 178.021 176.000 -0.286 0.000 0.982 203 Q CA 1.645 57.046 55.803 -0.671 0.000 0.838 203 Q CB -0.174 28.230 28.738 -0.556 0.000 0.899 203 Q HN 0.656 nan 8.270 nan 0.000 0.423 204 E N -0.052 120.024 120.200 -0.207 0.000 2.130 204 E HA -0.168 4.182 4.350 0.000 0.000 0.196 204 E C 0.811 177.359 176.600 -0.087 0.000 0.998 204 E CA 0.914 57.243 56.400 -0.118 0.000 0.806 204 E CB 0.093 29.736 29.700 -0.095 0.000 0.738 204 E HN 0.337 nan 8.360 nan 0.000 0.459 205 N N 0.530 119.174 118.700 -0.094 0.000 2.234 205 N HA 0.000 4.740 4.740 0.000 0.000 0.227 205 N C -0.475 175.015 175.510 -0.033 0.000 1.151 205 N CA -0.029 52.988 53.050 -0.055 0.000 0.865 205 N CB 0.672 39.130 38.487 -0.048 0.000 1.066 205 N HN 0.023 nan 8.380 nan 0.000 0.515 206 N N 1.103 119.779 118.700 -0.040 0.000 2.705 206 N HA -0.178 4.562 4.740 0.000 0.000 0.255 206 N C -1.203 174.344 175.510 0.062 0.000 1.008 206 N CA 0.467 53.532 53.050 0.023 0.000 0.742 206 N CB -1.276 37.235 38.487 0.040 0.000 0.906 206 N HN 0.371 nan 8.380 nan 0.000 0.541 207 I N 0.579 121.181 120.570 0.054 0.000 2.336 207 I HA 0.261 4.431 4.170 0.000 0.000 0.292 207 I C 0.385 176.644 176.117 0.236 0.000 0.991 207 I CA -0.800 60.560 61.300 0.099 0.000 1.227 207 I CB 1.101 39.131 38.000 0.050 0.000 1.366 207 I HN 0.108 nan 8.210 nan 0.000 0.466 208 N N 6.859 125.677 118.700 0.198 0.000 2.495 208 N HA 0.572 5.312 4.740 0.000 0.000 0.280 208 N C -0.769 174.829 175.510 0.146 0.000 1.168 208 N CA -0.457 52.712 53.050 0.199 0.000 0.978 208 N CB 1.629 40.188 38.487 0.120 0.000 1.191 208 N HN 0.373 nan 8.380 nan 0.000 0.497 209 L N 0.932 122.217 121.223 0.102 0.000 2.334 209 L HA 0.493 4.834 4.340 0.000 0.000 0.276 209 L C -0.554 176.362 176.870 0.077 0.000 1.014 209 L CA -0.989 53.903 54.840 0.087 0.000 0.815 209 L CB 1.473 43.578 42.059 0.077 0.000 1.268 209 L HN 0.199 nan 8.230 nan 0.000 0.428 210 L N 3.747 125.037 121.223 0.111 0.000 2.366 210 L HA 0.427 4.767 4.340 0.000 0.000 0.266 210 L C -0.610 176.439 176.870 0.299 0.000 1.010 210 L CA -0.257 54.672 54.840 0.148 0.000 0.879 210 L CB 1.410 43.484 42.059 0.025 0.000 1.228 210 L HN 0.240 nan 8.230 nan 0.000 0.439 211 V N 6.151 126.227 119.914 0.271 0.000 2.461 211 V HA 0.527 4.647 4.120 0.000 0.000 0.275 211 V C 0.037 176.383 176.094 0.420 0.000 1.047 211 V CA -0.162 62.288 62.300 0.251 0.000 0.955 211 V CB 0.392 32.286 31.823 0.118 0.000 0.988 211 V HN 0.652 nan 8.190 nan 0.000 0.471 212 F N 2.097 122.127 119.950 0.133 0.000 2.745 212 F HA 0.608 5.136 4.527 0.001 0.000 0.316 212 F C -0.733 175.143 175.800 0.126 0.000 1.155 212 F CA -1.435 56.662 58.000 0.162 0.000 0.937 212 F CB 1.748 40.832 39.000 0.140 0.000 1.361 212 F HN 0.281 nan 8.300 nan 0.000 0.472 213 N N 1.779 120.594 118.700 0.191 0.000 2.406 213 N HA 0.226 4.966 4.740 0.000 0.000 0.251 213 N C 0.067 175.599 175.510 0.035 0.000 1.069 213 N CA -0.176 52.908 53.050 0.057 0.000 0.947 213 N CB 0.954 39.520 38.487 0.132 0.000 1.111 213 N HN 0.873 nan 8.380 nan 0.000 0.497 214 I N 2.274 122.741 120.570 -0.171 0.000 3.226 214 I HA -0.026 4.144 4.170 0.000 0.000 0.277 214 I C 0.522 176.650 176.117 0.019 0.000 1.243 214 I CA 0.426 61.670 61.300 -0.093 0.000 1.459 214 I CB 0.252 38.104 38.000 -0.247 0.000 1.093 214 I HN 0.447 nan 8.210 nan 0.000 0.453 215 D N 1.294 121.697 120.400 0.006 0.000 2.219 215 D HA -0.096 4.544 4.640 0.000 0.000 0.205 215 D C 0.859 177.180 176.300 0.035 0.000 0.970 215 D CA 0.777 54.786 54.000 0.015 0.000 0.851 215 D CB -0.070 40.732 40.800 0.004 0.000 0.943 215 D HN 0.240 nan 8.370 nan 0.000 0.488 216 K N 1.624 122.060 120.400 0.061 0.000 2.414 216 K HA 0.083 4.404 4.320 0.000 0.000 0.272 216 K C -2.307 174.331 176.600 0.064 0.000 0.993 216 K CA -1.227 55.098 56.287 0.064 0.000 0.964 216 K CB 0.462 33.014 32.500 0.087 0.000 0.925 216 K HN 0.012 nan 8.250 nan 0.000 0.487 217 P HA -0.038 nan 4.420 nan 0.000 0.267 217 P C -0.559 176.768 177.300 0.045 0.000 1.205 217 P CA 0.161 63.283 63.100 0.037 0.000 0.765 217 P CB 0.391 32.105 31.700 0.023 0.000 0.828 218 N N 0.747 119.473 118.700 0.044 0.000 2.714 218 N HA -0.235 4.505 4.740 0.000 0.000 0.250 218 N C 1.135 176.673 175.510 0.046 0.000 1.117 218 N CA 1.062 54.135 53.050 0.039 0.000 0.719 218 N CB -1.422 37.080 38.487 0.025 0.000 1.081 218 N HN 0.532 nan 8.380 nan 0.000 0.557 219 A N -0.146 122.731 122.820 0.096 0.000 1.902 219 A HA -0.094 4.226 4.320 0.000 0.000 0.217 219 A C 2.142 179.752 177.584 0.043 0.000 1.181 219 A CA 1.660 53.790 52.037 0.155 0.000 0.623 219 A CB -0.393 18.797 19.000 0.318 0.000 0.818 219 A HN 0.459 nan 8.150 nan 0.000 0.443 220 I N -0.659 119.961 120.570 0.083 0.000 2.252 220 I HA -0.169 4.001 4.170 0.000 0.000 0.245 220 I C 2.274 178.283 176.117 -0.179 0.000 1.102 220 I CA 0.923 62.176 61.300 -0.077 0.000 1.385 220 I CB -0.543 37.501 38.000 0.074 0.000 1.064 220 I HN 0.119 nan 8.210 nan 0.000 0.414 221 V N 1.104 120.971 119.914 -0.078 0.000 2.295 221 V HA -0.282 3.838 4.120 0.000 0.000 0.246 221 V C 2.105 178.143 176.094 -0.093 0.000 1.049 221 V CA 2.089 64.350 62.300 -0.065 0.000 1.024 221 V CB -0.652 31.163 31.823 -0.013 0.000 0.648 221 V HN 0.392 nan 8.190 nan 0.000 0.447 222 D N 0.263 120.610 120.400 -0.089 0.000 2.144 222 D HA -0.118 4.522 4.640 0.000 0.000 0.200 222 D C 2.134 178.344 176.300 -0.149 0.000 0.978 222 D CA 1.699 55.653 54.000 -0.078 0.000 0.833 222 D CB -0.335 40.450 40.800 -0.026 0.000 0.961 222 D HN 0.514 nan 8.370 nan 0.000 0.470 223 V N -1.012 118.719 119.914 -0.305 0.000 2.667 223 V HA -0.075 4.046 4.120 0.000 0.000 0.252 223 V C 2.258 178.069 176.094 -0.472 0.000 1.065 223 V CA 0.923 62.937 62.300 -0.477 0.000 1.083 223 V CB -0.856 30.458 31.823 -0.850 0.000 0.692 223 V HN 0.098 nan 8.190 nan 0.000 0.468 224 L N -0.023 120.987 121.223 -0.355 0.000 2.291 224 L HA 0.056 4.396 4.340 0.000 0.000 0.214 224 L C 2.428 179.231 176.870 -0.112 0.000 1.120 224 L CA 1.316 56.004 54.840 -0.254 0.000 0.799 224 L CB -0.399 41.508 42.059 -0.252 0.000 0.925 224 L HN 0.380 nan 8.230 nan 0.000 0.446 225 E N 0.000 120.144 120.200 -0.095 0.000 2.463 225 E HA -0.007 4.343 4.350 0.000 0.000 0.193 225 E C 0.004 176.589 176.600 -0.026 0.000 1.041 225 E CA -0.158 56.223 56.400 -0.033 0.000 0.879 225 E CB 0.339 30.032 29.700 -0.012 0.000 0.997 225 E HN 0.179 nan 8.360 nan 0.000 0.478 226 K N -0.280 120.070 120.400 -0.083 0.000 3.160 226 K HA -0.268 4.053 4.320 0.000 0.000 0.280 226 K C 0.752 177.446 176.600 0.158 0.000 1.154 226 K CA 0.637 56.943 56.287 0.032 0.000 0.822 226 K CB -0.900 31.668 32.500 0.113 0.000 1.239 226 K HN 0.040 nan 8.250 nan 0.000 0.489 227 K N 0.126 120.569 120.400 0.072 0.000 2.167 227 K HA 0.017 4.338 4.320 0.000 0.000 0.203 227 K C 0.780 177.437 176.600 0.095 0.000 1.052 227 K CA 0.840 57.169 56.287 0.070 0.000 0.956 227 K CB 0.134 32.651 32.500 0.028 0.000 0.735 227 K HN 0.233 nan 8.250 nan 0.000 0.451 228 N N 0.310 119.095 118.700 0.142 0.000 2.938 228 N HA 0.152 4.893 4.740 0.000 0.000 0.335 228 N C -0.611 174.992 175.510 0.156 0.000 1.358 228 N CA -0.470 52.656 53.050 0.126 0.000 0.812 228 N CB 0.494 39.052 38.487 0.118 0.000 1.233 228 N HN -0.203 nan 8.380 nan 0.000 0.593 229 K N 0.641 121.083 120.400 0.070 0.000 2.297 229 K HA 0.231 4.551 4.320 0.000 0.000 0.286 229 K C -0.996 175.759 176.600 0.258 0.000 1.053 229 K CA 0.055 56.316 56.287 -0.042 0.000 0.940 229 K CB 0.262 32.578 32.500 -0.307 0.000 1.019 229 K HN 0.538 nan 8.250 nan 0.000 0.475 230 Y N -1.867 118.621 120.300 0.314 0.000 2.638 230 Y HA 0.436 4.986 4.550 0.000 0.000 0.335 230 Y C -1.073 175.048 175.900 0.369 0.000 1.155 230 Y CA -1.155 57.164 58.100 0.365 0.000 1.046 230 Y CB 1.359 39.935 38.460 0.193 0.000 1.303 230 Y HN 0.246 nan 8.280 nan 0.000 0.460 231 T N 3.737 118.520 114.554 0.381 0.000 2.824 231 T HA 0.514 4.865 4.350 0.000 0.000 0.282 231 T C -0.831 173.987 174.700 0.197 0.000 0.993 231 T CA -0.575 61.579 62.100 0.089 0.000 0.967 231 T CB 1.112 69.881 68.868 -0.164 0.000 0.960 231 T HN 0.510 nan 8.240 nan 0.000 0.441 232 I N 3.646 124.311 120.570 0.158 0.000 2.342 232 I HA 0.329 4.499 4.170 0.000 0.000 0.291 232 I C -0.035 176.037 176.117 -0.076 0.000 1.010 232 I CA -0.578 60.798 61.300 0.127 0.000 1.308 232 I CB 1.301 39.440 38.000 0.231 0.000 1.400 232 I HN 0.331 nan 8.210 nan 0.000 0.488 233 V N 6.391 126.210 119.914 -0.158 0.000 2.398 233 V HA 0.643 4.763 4.120 0.000 0.000 0.286 233 V C 0.207 176.007 176.094 -0.490 0.000 1.026 233 V CA -0.249 61.789 62.300 -0.436 0.000 0.868 233 V CB 1.439 33.011 31.823 -0.418 0.000 0.982 233 V HN 0.978 nan 8.190 nan 0.000 0.443 234 S N 3.948 119.240 115.700 -0.681 0.000 2.636 234 S HA 0.581 5.051 4.470 0.000 0.000 0.268 234 S C -0.865 173.581 174.600 -0.256 0.000 1.159 234 S CA -1.172 56.813 58.200 -0.358 0.000 0.815 234 S CB 1.613 64.846 63.200 0.056 0.000 1.130 234 S HN 0.491 nan 8.310 nan 0.000 0.471 235 K N 0.000 120.508 120.400 0.180 0.000 2.780 235 K HA 0.000 4.320 4.320 0.000 0.000 0.191 235 K CA 0.000 56.418 56.287 0.219 0.000 0.838 235 K CB 0.000 32.640 32.500 0.233 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543