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 1ua5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPILGYWKIK GLVQPTRLLL EYLEEKYEEH LYERDEGDKW RNKKFELGLE DATA SEQUENCE FPNLPYYIDG DVKLTQSMAI IRYIADKHNM LGGCPKERAE ISMLEGAVLD DATA SEQUENCE IRYGVSRIAY SKDFETLKVD FLSKLPEMLK MFEDRLCHKT YLNGDHVTHP DATA SEQUENCE DFMLYDALDV VLYMDPMCLD AFPKLVCFKK RIEAIPQIDK YLKSSKYIAW DATA SEQUENCE PLQGWQATFG GGDHP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 P HA 0.480 nan 4.420 nan 0.000 0.272 2 P C -0.834 176.342 177.300 -0.208 0.000 1.230 2 P CA -0.396 62.581 63.100 -0.205 0.000 0.788 2 P CB 0.445 31.971 31.700 -0.290 0.000 0.949 3 I N 1.267 121.620 120.570 -0.362 0.000 2.436 3 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 3 I C -0.225 175.735 176.117 -0.261 0.000 1.010 3 I CA -1.040 60.091 61.300 -0.282 0.000 1.098 3 I CB 1.832 39.614 38.000 -0.365 0.000 1.266 3 I HN 0.139 nan 8.210 nan 0.000 0.434 4 L N 6.304 127.468 121.223 -0.097 0.000 2.276 4 L HA 0.670 5.010 4.340 -0.000 0.000 0.286 4 L C 0.182 176.911 176.870 -0.236 0.000 1.024 4 L CA 0.100 54.906 54.840 -0.058 0.000 0.826 4 L CB 1.080 43.187 42.059 0.081 0.000 1.211 4 L HN 0.626 nan 8.230 nan 0.000 0.422 5 G N 3.543 111.958 108.800 -0.641 0.000 2.332 5 G HA2 0.500 4.460 3.960 -0.000 0.000 0.310 5 G HA3 0.500 4.460 3.960 -0.000 0.000 0.310 5 G C -1.790 172.830 174.900 -0.467 0.000 1.123 5 G CA -0.108 44.467 45.100 -0.875 0.000 0.873 5 G HN 0.533 nan 8.290 nan 0.000 0.460 6 Y N 0.360 120.457 120.300 -0.338 0.000 2.741 6 Y HA 0.412 4.961 4.550 -0.000 0.000 0.339 6 Y C -1.106 174.725 175.900 -0.116 0.000 1.226 6 Y CA -2.037 55.889 58.100 -0.291 0.000 1.072 6 Y CB 0.697 39.065 38.460 -0.154 0.000 1.331 6 Y HN 0.690 nan 8.280 nan 0.000 0.453 7 W N 2.927 123.828 121.300 -0.665 0.000 2.123 7 W HA 0.275 4.934 4.660 -0.000 0.000 0.351 7 W C 0.433 176.886 176.519 -0.111 0.000 1.292 7 W CA -0.194 56.960 57.345 -0.318 0.000 1.263 7 W CB 0.436 29.557 29.460 -0.566 0.000 1.165 7 W HN 0.420 nan 8.180 nan 0.000 0.590 8 K N 4.191 124.825 120.400 0.390 0.000 2.737 8 K HA 0.216 4.536 4.320 -0.000 0.000 0.251 8 K C -0.549 176.109 176.600 0.096 0.000 1.280 8 K CA 0.021 56.473 56.287 0.274 0.000 1.219 8 K CB -0.942 31.759 32.500 0.335 0.000 1.587 8 K HN 0.455 nan 8.250 nan 0.000 0.279 9 I N -2.604 117.938 120.570 -0.047 0.000 3.191 9 I HA 0.347 4.517 4.170 -0.000 0.000 0.313 9 I C 0.017 176.115 176.117 -0.031 0.000 1.193 9 I CA -1.218 59.925 61.300 -0.261 0.000 0.968 9 I CB 1.916 39.543 38.000 -0.621 0.000 1.262 9 I HN -0.017 nan 8.210 nan 0.000 0.456 10 K N 2.017 122.344 120.400 -0.122 0.000 1.974 10 K HA 0.241 4.561 4.320 -0.000 0.000 0.211 10 K C 1.271 177.914 176.600 0.072 0.000 1.039 10 K CA 1.472 57.749 56.287 -0.016 0.000 0.947 10 K CB -0.803 31.654 32.500 -0.073 0.000 0.735 10 K HN 0.988 nan 8.250 nan 0.000 0.441 11 G N 1.069 109.879 108.800 0.016 0.000 2.614 11 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.303 11 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.303 11 G C 0.779 175.715 174.900 0.060 0.000 1.270 11 G CA 0.626 45.793 45.100 0.112 0.000 0.988 11 G HN 0.262 nan 8.290 nan 0.000 0.551 12 L N -0.429 120.820 121.223 0.043 0.000 2.291 12 L HA 0.087 4.426 4.340 -0.000 0.000 0.214 12 L C 2.772 179.487 176.870 -0.259 0.000 1.120 12 L CA 1.052 55.843 54.840 -0.081 0.000 0.799 12 L CB -0.239 41.800 42.059 -0.034 0.000 0.925 12 L HN 0.325 nan 8.230 nan 0.000 0.446 13 V N -1.075 118.541 119.914 -0.497 0.000 3.660 13 V HA -0.072 4.048 4.120 -0.000 0.000 0.276 13 V C 2.055 178.027 176.094 -0.204 0.000 1.317 13 V CA 0.449 62.476 62.300 -0.456 0.000 1.097 13 V CB 0.702 32.064 31.823 -0.769 0.000 0.863 13 V HN 0.394 nan 8.190 nan 0.000 0.438 14 Q N 1.611 121.356 119.800 -0.091 0.000 2.084 14 Q HA -0.112 4.227 4.340 -0.000 0.000 0.202 14 Q C -0.408 175.603 176.000 0.018 0.000 0.978 14 Q CA 2.504 58.322 55.803 0.025 0.000 0.844 14 Q CB -1.150 27.647 28.738 0.099 0.000 0.898 14 Q HN 0.452 nan 8.270 nan 0.000 0.426 15 P HA -0.088 nan 4.420 nan 0.000 0.218 15 P C 0.864 178.120 177.300 -0.073 0.000 1.148 15 P CA 1.642 64.768 63.100 0.043 0.000 0.822 15 P CB -0.109 31.640 31.700 0.081 0.000 0.784 16 T N -1.019 113.452 114.554 -0.138 0.000 2.812 16 T HA -0.070 4.279 4.350 -0.000 0.000 0.264 16 T C 1.813 176.317 174.700 -0.328 0.000 1.042 16 T CA 1.006 62.969 62.100 -0.228 0.000 1.140 16 T CB -0.403 68.320 68.868 -0.242 0.000 0.870 16 T HN 0.122 nan 8.240 nan 0.000 0.445 17 R N 0.270 120.600 120.500 -0.284 0.000 2.083 17 R HA -0.044 4.296 4.340 -0.000 0.000 0.237 17 R C 2.223 178.213 176.300 -0.516 0.000 1.137 17 R CA 1.070 56.962 56.100 -0.345 0.000 0.951 17 R CB -0.494 29.745 30.300 -0.103 0.000 0.851 17 R HN 0.214 nan 8.270 nan 0.000 0.434 18 L N 0.387 121.323 121.223 -0.479 0.000 2.046 18 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 18 L C 2.223 178.467 176.870 -1.044 0.000 1.077 18 L CA 1.349 55.754 54.840 -0.725 0.000 0.747 18 L CB -0.825 40.863 42.059 -0.619 0.000 0.896 18 L HN 0.183 nan 8.230 nan 0.000 0.432 19 L N -1.236 119.445 121.223 -0.903 0.000 2.056 19 L HA -0.164 4.175 4.340 -0.000 0.000 0.207 19 L C 2.343 178.981 176.870 -0.387 0.000 1.078 19 L CA 1.514 55.989 54.840 -0.609 0.000 0.749 19 L CB -0.396 41.542 42.059 -0.200 0.000 0.901 19 L HN 0.154 nan 8.230 nan 0.000 0.433 20 L N -0.601 120.359 121.223 -0.438 0.000 2.042 20 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 20 L C 2.636 179.346 176.870 -0.266 0.000 1.076 20 L CA 1.191 55.789 54.840 -0.402 0.000 0.749 20 L CB -0.616 41.025 42.059 -0.698 0.000 0.893 20 L HN 0.324 nan 8.230 nan 0.000 0.432 21 E N -0.813 119.190 120.200 -0.328 0.000 2.106 21 E HA -0.241 4.108 4.350 -0.000 0.000 0.192 21 E C 1.953 178.456 176.600 -0.161 0.000 0.984 21 E CA 1.116 57.374 56.400 -0.238 0.000 0.806 21 E CB -0.297 29.129 29.700 -0.457 0.000 0.750 21 E HN 0.502 nan 8.360 nan 0.000 0.458 22 Y N 1.199 121.297 120.300 -0.336 0.000 2.293 22 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 22 Y C 1.914 177.745 175.900 -0.115 0.000 1.137 22 Y CA 1.138 59.123 58.100 -0.192 0.000 1.202 22 Y CB -0.150 38.226 38.460 -0.140 0.000 0.990 22 Y HN -0.080 nan 8.280 nan 0.000 0.537 23 L N 0.228 121.289 121.223 -0.269 0.000 2.591 23 L HA 0.042 4.382 4.340 -0.000 0.000 0.228 23 L C 0.350 177.123 176.870 -0.161 0.000 1.133 23 L CA 0.616 55.271 54.840 -0.308 0.000 0.880 23 L CB -0.418 41.373 42.059 -0.445 0.000 1.033 23 L HN 0.134 nan 8.230 nan 0.000 0.450 24 E N 0.322 120.444 120.200 -0.130 0.000 2.389 24 E HA -0.241 4.109 4.350 -0.000 0.000 0.243 24 E C 0.161 176.769 176.600 0.013 0.000 1.154 24 E CA 0.308 56.679 56.400 -0.049 0.000 0.723 24 E CB -1.010 28.657 29.700 -0.055 0.000 1.261 24 E HN 0.355 nan 8.360 nan 0.000 0.390 25 E N 1.556 121.773 120.200 0.028 0.000 2.259 25 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 25 E C -0.278 176.451 176.600 0.216 0.000 1.027 25 E CA -0.441 56.018 56.400 0.098 0.000 0.838 25 E CB 0.834 30.555 29.700 0.035 0.000 1.066 25 E HN 0.123 nan 8.360 nan 0.000 0.401 26 K N 3.638 124.142 120.400 0.175 0.000 2.270 26 K HA 0.204 4.524 4.320 -0.000 0.000 0.276 26 K C -1.298 175.474 176.600 0.285 0.000 1.023 26 K CA -0.324 56.057 56.287 0.157 0.000 0.955 26 K CB 0.301 32.844 32.500 0.072 0.000 0.975 26 K HN 0.591 nan 8.250 nan 0.000 0.471 27 Y N 0.004 120.313 120.300 0.014 0.000 2.465 27 Y HA 0.187 4.736 4.550 -0.000 0.000 0.323 27 Y C -1.380 174.517 175.900 -0.005 0.000 1.191 27 Y CA -1.261 56.842 58.100 0.005 0.000 1.082 27 Y CB 0.419 38.904 38.460 0.042 0.000 1.334 27 Y HN 0.635 nan 8.280 nan 0.000 0.449 28 E N 2.725 122.904 120.200 -0.035 0.000 2.283 28 E HA 0.514 4.864 4.350 -0.000 0.000 0.271 28 E C -1.184 175.422 176.600 0.009 0.000 1.031 28 E CA -0.915 55.438 56.400 -0.078 0.000 0.868 28 E CB 2.329 32.010 29.700 -0.031 0.000 1.094 28 E HN 0.770 nan 8.360 nan 0.000 0.401 29 E N 0.959 121.172 120.200 0.020 0.000 2.183 29 E HA 0.235 4.585 4.350 -0.000 0.000 0.271 29 E C -1.023 175.643 176.600 0.111 0.000 0.919 29 E CA -0.634 55.808 56.400 0.070 0.000 0.781 29 E CB 1.573 31.339 29.700 0.111 0.000 1.140 29 E HN 0.480 nan 8.360 nan 0.000 0.402 30 H N 2.746 121.768 119.070 -0.081 0.000 2.594 30 H HA 0.304 4.860 4.556 -0.000 0.000 0.304 30 H C -0.523 174.620 175.328 -0.308 0.000 1.068 30 H CA -0.519 55.407 56.048 -0.204 0.000 1.308 30 H CB 0.774 30.454 29.762 -0.137 0.000 1.409 30 H HN 0.136 nan 8.280 nan 0.000 0.460 31 L N 5.144 126.239 121.223 -0.213 0.000 2.318 31 L HA 0.229 4.569 4.340 -0.000 0.000 0.277 31 L C -0.906 175.838 176.870 -0.210 0.000 1.008 31 L CA -0.802 53.964 54.840 -0.123 0.000 0.846 31 L CB 0.739 42.805 42.059 0.012 0.000 1.220 31 L HN 0.605 nan 8.230 nan 0.000 0.423 32 Y N 1.847 122.169 120.300 0.036 0.000 2.452 32 Y HA 0.182 4.732 4.550 -0.000 0.000 0.348 32 Y C 0.776 176.888 175.900 0.354 0.000 0.985 32 Y CA -0.364 57.794 58.100 0.096 0.000 1.214 32 Y CB 0.506 38.827 38.460 -0.232 0.000 1.136 32 Y HN 0.511 nan 8.280 nan 0.000 0.523 33 E N 1.534 121.913 120.200 0.299 0.000 2.435 33 E HA 0.050 4.400 4.350 -0.000 0.000 0.256 33 E C 1.501 178.055 176.600 -0.076 0.000 1.245 33 E CA 0.068 56.556 56.400 0.147 0.000 0.989 33 E CB 0.530 30.241 29.700 0.019 0.000 0.983 33 E HN 0.607 nan 8.360 nan 0.000 0.480 34 R N 0.632 120.662 120.500 -0.784 0.000 2.105 34 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 34 R C 0.560 176.536 176.300 -0.541 0.000 1.135 34 R CA 2.055 57.293 56.100 -1.437 0.000 0.967 34 R CB -0.104 29.217 30.300 -1.632 0.000 0.861 34 R HN 0.579 nan 8.270 nan 0.000 0.442 35 D N -0.828 119.400 120.400 -0.286 0.000 2.395 35 D HA -0.028 4.612 4.640 -0.000 0.000 0.226 35 D C -0.027 176.285 176.300 0.020 0.000 1.146 35 D CA 0.169 54.098 54.000 -0.118 0.000 0.830 35 D CB 0.289 41.024 40.800 -0.109 0.000 0.958 35 D HN 0.362 nan 8.370 nan 0.000 0.501 36 E N -0.183 120.095 120.200 0.130 0.000 2.651 36 E HA 0.205 4.555 4.350 -0.000 0.000 0.208 36 E C 1.573 178.399 176.600 0.377 0.000 0.997 36 E CA -0.263 56.283 56.400 0.244 0.000 1.020 36 E CB 0.779 30.649 29.700 0.282 0.000 1.052 36 E HN 0.350 nan 8.360 nan 0.000 0.465 37 G N 2.356 111.382 108.800 0.378 0.000 2.442 37 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.219 37 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.219 37 G C 1.395 176.467 174.900 0.287 0.000 1.141 37 G CA 1.281 46.659 45.100 0.464 0.000 0.763 37 G HN 0.384 nan 8.290 nan 0.000 0.554 38 D N 0.886 121.394 120.400 0.180 0.000 2.144 38 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 38 D C 2.077 178.436 176.300 0.098 0.000 0.984 38 D CA 1.291 55.353 54.000 0.104 0.000 0.834 38 D CB -0.509 40.334 40.800 0.072 0.000 0.955 38 D HN 0.386 nan 8.370 nan 0.000 0.465 39 K N -0.154 120.347 120.400 0.168 0.000 2.147 39 K HA -0.148 4.171 4.320 -0.000 0.000 0.205 39 K C 2.182 178.928 176.600 0.244 0.000 1.049 39 K CA 1.095 57.506 56.287 0.207 0.000 0.936 39 K CB -0.356 32.310 32.500 0.276 0.000 0.722 39 K HN 0.443 nan 8.250 nan 0.000 0.446 40 W N 1.211 122.475 121.300 -0.059 0.000 2.443 40 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 40 W C 1.686 178.070 176.519 -0.226 0.000 1.202 40 W CA 0.641 57.733 57.345 -0.422 0.000 1.312 40 W CB -0.045 28.866 29.460 -0.915 0.000 1.120 40 W HN -0.012 nan 8.180 nan 0.000 0.536 41 R N 1.427 121.663 120.500 -0.440 0.000 2.193 41 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 41 R C 1.648 177.736 176.300 -0.353 0.000 1.110 41 R CA 1.727 57.524 56.100 -0.506 0.000 0.988 41 R CB -1.133 29.060 30.300 -0.178 0.000 0.871 41 R HN 0.267 nan 8.270 nan 0.000 0.458 42 N N -0.596 117.978 118.700 -0.209 0.000 2.424 42 N HA -0.015 4.725 4.740 -0.000 0.000 0.178 42 N C 0.909 176.346 175.510 -0.122 0.000 1.060 42 N CA 0.437 53.421 53.050 -0.111 0.000 0.901 42 N CB 0.245 38.714 38.487 -0.031 0.000 0.979 42 N HN 0.174 nan 8.380 nan 0.000 0.451 43 K N 0.919 121.207 120.400 -0.187 0.000 2.354 43 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 43 K C 1.719 178.106 176.600 -0.355 0.000 1.045 43 K CA -0.037 56.167 56.287 -0.138 0.000 1.026 43 K CB 0.408 32.957 32.500 0.082 0.000 0.866 43 K HN -0.011 nan 8.250 nan 0.000 0.530 44 K N 0.391 120.304 120.400 -0.812 0.000 2.074 44 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 44 K C 0.879 176.954 176.600 -0.876 0.000 1.048 44 K CA 1.649 57.150 56.287 -1.311 0.000 0.926 44 K CB -0.023 31.396 32.500 -1.801 0.000 0.713 44 K HN 0.015 nan 8.250 nan 0.000 0.444 45 F N 0.057 119.823 119.950 -0.307 0.000 2.695 45 F HA 0.187 4.713 4.527 -0.000 0.000 0.303 45 F C 0.972 176.686 175.800 -0.143 0.000 1.091 45 F CA -0.048 57.837 58.000 -0.191 0.000 1.300 45 F CB 0.620 39.520 39.000 -0.167 0.000 1.071 45 F HN -0.018 nan 8.300 nan 0.000 0.578 46 E N -0.164 120.015 120.200 -0.035 0.000 2.476 46 E HA 0.250 4.600 4.350 -0.000 0.000 0.196 46 E C 1.504 178.076 176.600 -0.046 0.000 1.029 46 E CA 0.201 56.586 56.400 -0.025 0.000 0.896 46 E CB 0.022 29.708 29.700 -0.025 0.000 1.012 46 E HN 0.348 nan 8.360 nan 0.000 0.475 47 L N -1.207 119.962 121.223 -0.090 0.000 2.607 47 L HA 0.290 4.629 4.340 -0.000 0.000 0.228 47 L C 1.167 177.992 176.870 -0.076 0.000 1.123 47 L CA 0.295 55.070 54.840 -0.109 0.000 0.890 47 L CB 0.331 42.244 42.059 -0.244 0.000 1.103 47 L HN 0.279 nan 8.230 nan 0.000 0.468 48 G N 0.708 109.480 108.800 -0.047 0.000 2.147 48 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 48 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 48 G C -0.186 174.699 174.900 -0.026 0.000 1.005 48 G CA -0.289 44.794 45.100 -0.028 0.000 0.713 48 G HN 0.085 nan 8.290 nan 0.000 0.515 49 L N 0.605 121.806 121.223 -0.038 0.000 2.290 49 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 49 L C 1.417 178.276 176.870 -0.019 0.000 1.078 49 L CA 0.049 54.881 54.840 -0.013 0.000 0.815 49 L CB 1.192 43.235 42.059 -0.028 0.000 1.162 49 L HN 0.333 nan 8.230 nan 0.000 0.435 50 E N 2.754 122.941 120.200 -0.022 0.000 2.299 50 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 50 E C -0.374 175.922 176.600 -0.507 0.000 0.998 50 E CA 0.906 57.178 56.400 -0.214 0.000 0.851 50 E CB 0.238 29.822 29.700 -0.194 0.000 0.795 50 E HN 0.395 nan 8.360 nan 0.000 0.492 51 F N 0.835 120.816 119.950 0.052 0.000 2.531 51 F HA 0.298 4.825 4.527 -0.000 0.000 0.333 51 F C -2.444 173.396 175.800 0.066 0.000 1.292 51 F CA -2.590 55.447 58.000 0.063 0.000 1.184 51 F CB 1.038 40.071 39.000 0.056 0.000 1.426 51 F HN -0.257 nan 8.300 nan 0.000 0.559 52 P HA 0.086 nan 4.420 nan 0.000 0.262 52 P C -0.218 177.195 177.300 0.188 0.000 1.199 52 P CA 0.522 63.657 63.100 0.058 0.000 0.763 52 P CB 0.554 32.090 31.700 -0.273 0.000 0.790 53 N N 2.385 121.272 118.700 0.312 0.000 3.179 53 N HA 0.443 5.182 4.740 -0.000 0.000 0.250 53 N C -1.920 173.682 175.510 0.154 0.000 1.507 53 N CA -0.498 52.724 53.050 0.287 0.000 0.883 53 N CB 0.969 39.574 38.487 0.197 0.000 1.435 53 N HN 0.084 nan 8.380 nan 0.000 0.532 54 L N 1.971 123.169 121.223 -0.042 0.000 2.381 54 L HA 0.571 4.910 4.340 -0.000 0.000 0.274 54 L C -2.110 174.841 176.870 0.134 0.000 0.988 54 L CA -1.472 53.274 54.840 -0.156 0.000 0.824 54 L CB 2.422 44.082 42.059 -0.665 0.000 1.263 54 L HN 0.430 nan 8.230 nan 0.000 0.410 55 P HA 0.255 nan 4.420 nan 0.000 0.278 55 P C -1.764 175.563 177.300 0.045 0.000 1.258 55 P CA -0.289 62.800 63.100 -0.019 0.000 0.811 55 P CB 0.906 32.484 31.700 -0.202 0.000 1.063 56 Y N -1.616 118.699 120.300 0.025 0.000 2.499 56 Y HA 0.679 5.229 4.550 -0.000 0.000 0.347 56 Y C -1.519 174.446 175.900 0.108 0.000 0.987 56 Y CA -1.677 56.462 58.100 0.066 0.000 1.044 56 Y CB 1.221 39.728 38.460 0.079 0.000 1.245 56 Y HN 0.335 nan 8.280 nan 0.000 0.461 57 Y N 3.496 123.883 120.300 0.146 0.000 2.409 57 Y HA 0.743 5.293 4.550 -0.000 0.000 0.343 57 Y C -1.284 174.669 175.900 0.090 0.000 0.973 57 Y CA -1.365 56.775 58.100 0.067 0.000 1.064 57 Y CB 1.406 39.862 38.460 -0.006 0.000 1.207 57 Y HN 0.720 nan 8.280 nan 0.000 0.452 58 I N 5.736 126.136 120.570 -0.283 0.000 2.476 58 I HA 0.195 4.365 4.170 -0.000 0.000 0.281 58 I C -1.021 174.913 176.117 -0.304 0.000 1.040 58 I CA -0.410 60.786 61.300 -0.174 0.000 1.094 58 I CB 1.522 39.487 38.000 -0.057 0.000 1.219 58 I HN 0.579 nan 8.210 nan 0.000 0.450 59 D N 5.713 126.024 120.400 -0.148 0.000 3.008 59 D HA 0.246 4.885 4.640 -0.000 0.000 0.312 59 D C 0.771 177.079 176.300 0.014 0.000 1.361 59 D CA -0.112 53.865 54.000 -0.038 0.000 0.858 59 D CB 0.578 41.498 40.800 0.199 0.000 1.098 59 D HN 0.730 nan 8.370 nan 0.000 0.482 60 G N 2.495 111.285 108.800 -0.016 0.000 2.222 60 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 60 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 60 G C 0.593 175.503 174.900 0.017 0.000 0.698 60 G CA 0.920 46.022 45.100 0.003 0.000 1.094 60 G HN 0.523 nan 8.290 nan 0.000 0.316 61 D N -1.384 119.022 120.400 0.010 0.000 2.310 61 D HA -0.245 4.395 4.640 -0.000 0.000 0.244 61 D C 0.704 177.010 176.300 0.010 0.000 0.935 61 D CA 1.337 55.346 54.000 0.015 0.000 1.638 61 D CB -1.228 39.587 40.800 0.026 0.000 1.379 61 D HN 1.060 nan 8.370 nan 0.000 0.688 62 V N 3.012 122.932 119.914 0.010 0.000 2.415 62 V HA 0.295 4.415 4.120 -0.000 0.000 0.267 62 V C 0.460 176.536 176.094 -0.030 0.000 1.042 62 V CA 0.698 62.980 62.300 -0.031 0.000 1.000 62 V CB 0.876 32.660 31.823 -0.066 0.000 1.015 62 V HN 0.091 nan 8.190 nan 0.000 0.478 63 K N 5.202 125.591 120.400 -0.018 0.000 2.559 63 K HA 0.599 4.919 4.320 -0.000 0.000 0.249 63 K C -1.415 175.207 176.600 0.036 0.000 0.958 63 K CA -0.719 55.575 56.287 0.011 0.000 0.901 63 K CB 1.890 34.394 32.500 0.006 0.000 1.124 63 K HN 0.374 nan 8.250 nan 0.000 0.437 64 L N 2.215 123.480 121.223 0.070 0.000 2.362 64 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 64 L C -0.158 176.796 176.870 0.141 0.000 1.002 64 L CA -0.069 54.812 54.840 0.067 0.000 0.818 64 L CB 2.026 44.081 42.059 -0.006 0.000 1.298 64 L HN 0.767 nan 8.230 nan 0.000 0.420 65 T N 0.325 114.955 114.554 0.127 0.000 2.858 65 T HA 0.769 5.119 4.350 -0.000 0.000 0.285 65 T C -0.819 173.921 174.700 0.067 0.000 1.052 65 T CA -0.805 61.378 62.100 0.137 0.000 1.009 65 T CB 1.593 70.573 68.868 0.186 0.000 1.241 65 T HN 0.451 nan 8.240 nan 0.000 0.542 66 Q N 0.132 119.967 119.800 0.059 0.000 2.698 66 Q HA -0.101 4.238 4.340 -0.000 0.000 0.196 66 Q C 1.015 177.014 176.000 -0.001 0.000 1.408 66 Q CA 0.699 56.516 55.803 0.025 0.000 0.519 66 Q CB -1.035 27.699 28.738 -0.006 0.000 0.672 66 Q HN 1.146 nan 8.270 nan 0.000 0.319 67 S N 2.667 118.363 115.700 -0.007 0.000 2.419 67 S HA -0.196 4.274 4.470 -0.000 0.000 0.233 67 S C 1.470 176.034 174.600 -0.060 0.000 1.016 67 S CA 1.374 59.540 58.200 -0.057 0.000 0.974 67 S CB 0.006 63.161 63.200 -0.074 0.000 0.786 67 S HN 0.625 nan 8.310 nan 0.000 0.492 68 M N 1.576 121.164 119.600 -0.020 0.000 2.288 68 M HA 0.314 4.794 4.480 -0.000 0.000 0.266 68 M C 2.592 178.859 176.300 -0.056 0.000 1.072 68 M CA 1.050 56.333 55.300 -0.029 0.000 1.132 68 M CB -1.826 30.787 32.600 0.022 0.000 1.386 68 M HN 0.528 nan 8.290 nan 0.000 0.432 69 A N 0.439 123.234 122.820 -0.041 0.000 1.930 69 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 69 A C 2.257 179.808 177.584 -0.056 0.000 1.175 69 A CA 1.219 53.231 52.037 -0.041 0.000 0.627 69 A CB -0.700 18.278 19.000 -0.036 0.000 0.815 69 A HN 0.424 nan 8.150 nan 0.000 0.443 70 I N -0.759 119.759 120.570 -0.087 0.000 2.202 70 I HA -0.192 3.977 4.170 -0.000 0.000 0.242 70 I C 2.410 178.402 176.117 -0.208 0.000 1.091 70 I CA 1.300 62.511 61.300 -0.149 0.000 1.368 70 I CB -0.212 37.700 38.000 -0.148 0.000 1.058 70 I HN 0.371 nan 8.210 nan 0.000 0.410 71 I N 0.789 121.231 120.570 -0.213 0.000 2.286 71 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 71 I C 2.721 178.622 176.117 -0.360 0.000 1.115 71 I CA 1.480 62.614 61.300 -0.275 0.000 1.392 71 I CB -0.133 37.730 38.000 -0.229 0.000 1.065 71 I HN 0.182 nan 8.210 nan 0.000 0.418 72 R N -0.710 119.592 120.500 -0.330 0.000 2.115 72 R HA -0.209 4.131 4.340 -0.000 0.000 0.230 72 R C 2.232 178.450 176.300 -0.137 0.000 1.111 72 R CA 1.559 57.469 56.100 -0.318 0.000 0.976 72 R CB -0.473 29.722 30.300 -0.174 0.000 0.870 72 R HN 0.439 nan 8.270 nan 0.000 0.445 73 Y N 1.532 121.708 120.300 -0.208 0.000 2.109 73 Y HA -0.165 4.384 4.550 -0.000 0.000 0.285 73 Y C 1.987 177.796 175.900 -0.152 0.000 1.131 73 Y CA 1.327 59.337 58.100 -0.151 0.000 1.121 73 Y CB -0.398 37.968 38.460 -0.156 0.000 0.987 73 Y HN -0.147 nan 8.280 nan 0.000 0.495 74 I N 0.625 121.008 120.570 -0.312 0.000 2.145 74 I HA -0.417 3.752 4.170 -0.000 0.000 0.244 74 I C 2.684 178.648 176.117 -0.254 0.000 1.075 74 I CA 1.669 62.755 61.300 -0.356 0.000 1.332 74 I CB -0.811 36.971 38.000 -0.364 0.000 1.033 74 I HN 0.390 nan 8.210 nan 0.000 0.410 75 A N -0.133 122.564 122.820 -0.205 0.000 1.902 75 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 75 A C 2.062 179.619 177.584 -0.045 0.000 1.181 75 A CA 2.120 54.104 52.037 -0.089 0.000 0.623 75 A CB -0.654 18.323 19.000 -0.037 0.000 0.818 75 A HN 0.385 nan 8.150 nan 0.000 0.443 76 D N -0.131 120.205 120.400 -0.106 0.000 2.123 76 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 76 D C 1.727 177.959 176.300 -0.114 0.000 0.992 76 D CA 1.094 55.039 54.000 -0.092 0.000 0.833 76 D CB -0.065 40.677 40.800 -0.097 0.000 0.954 76 D HN 0.163 nan 8.370 nan 0.000 0.455 77 K N -0.082 120.193 120.400 -0.208 0.000 2.281 77 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 77 K C 1.363 177.914 176.600 -0.081 0.000 1.046 77 K CA 0.827 57.018 56.287 -0.160 0.000 0.938 77 K CB -0.370 32.015 32.500 -0.192 0.000 0.737 77 K HN 0.558 nan 8.250 nan 0.000 0.458 78 H N 0.432 119.426 119.070 -0.127 0.000 2.542 78 H HA 0.148 4.704 4.556 -0.000 0.000 0.283 78 H C -0.349 174.944 175.328 -0.058 0.000 1.059 78 H CA -0.318 55.681 56.048 -0.081 0.000 1.162 78 H CB 0.401 30.124 29.762 -0.066 0.000 1.539 78 H HN 0.173 nan 8.280 nan 0.000 0.543 79 N N 0.743 119.459 118.700 0.028 0.000 2.758 79 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 79 N C 0.351 175.878 175.510 0.028 0.000 1.076 79 N CA 0.658 53.713 53.050 0.008 0.000 0.696 79 N CB -1.598 36.880 38.487 -0.016 0.000 0.979 79 N HN 0.497 nan 8.380 nan 0.000 0.550 80 M N -0.316 119.314 119.600 0.050 0.000 2.346 80 M HA 0.230 4.709 4.480 -0.000 0.000 0.280 80 M C 1.504 177.853 176.300 0.082 0.000 1.075 80 M CA 0.046 55.385 55.300 0.066 0.000 0.989 80 M CB 0.429 33.085 32.600 0.094 0.000 1.447 80 M HN 0.113 nan 8.290 nan 0.000 0.511 81 L N 0.028 121.293 121.223 0.071 0.000 2.446 81 L HA 0.338 4.678 4.340 -0.000 0.000 0.219 81 L C 0.739 177.644 176.870 0.059 0.000 1.116 81 L CA 0.028 54.921 54.840 0.088 0.000 0.844 81 L CB 0.061 42.163 42.059 0.072 0.000 0.970 81 L HN 0.441 nan 8.230 nan 0.000 0.457 82 G N -1.387 107.437 108.800 0.041 0.000 2.453 82 G HA2 0.059 4.019 3.960 -0.000 0.000 0.665 82 G HA3 0.059 4.019 3.960 -0.000 0.000 0.665 82 G C 0.143 175.057 174.900 0.024 0.000 1.411 82 G CA -0.524 44.594 45.100 0.030 0.000 0.889 82 G HN 0.009 nan 8.290 nan 0.000 0.651 83 G N -1.018 107.794 108.800 0.020 0.000 2.939 83 G HA2 0.511 4.471 3.960 -0.000 0.000 0.210 83 G HA3 0.511 4.471 3.960 -0.000 0.000 0.210 83 G C 0.906 175.814 174.900 0.014 0.000 1.160 83 G CA 1.589 46.699 45.100 0.015 0.000 0.770 83 G HN 2.101 nan 8.290 nan 0.000 0.543 84 C N -4.093 115.216 119.300 0.015 0.000 3.288 84 C HA 0.655 5.115 4.460 -0.000 0.000 0.318 84 C C -1.918 173.080 174.990 0.014 0.000 1.356 84 C CA -1.686 57.340 59.018 0.013 0.000 1.359 84 C CB 1.597 29.344 27.740 0.011 0.000 1.688 84 C HN -0.000 nan 8.230 nan 0.000 0.467 85 P HA -0.212 nan 4.420 nan 0.000 0.218 85 P C 1.625 178.932 177.300 0.011 0.000 1.154 85 P CA 2.261 65.369 63.100 0.013 0.000 0.872 85 P CB 0.047 31.754 31.700 0.011 0.000 0.790 86 K N 0.067 120.472 120.400 0.009 0.000 2.009 86 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 86 K C 2.197 178.802 176.600 0.007 0.000 1.049 86 K CA 1.806 58.097 56.287 0.006 0.000 0.929 86 K CB -0.363 32.140 32.500 0.005 0.000 0.714 86 K HN 0.057 nan 8.250 nan 0.000 0.440 87 E N 0.065 120.271 120.200 0.011 0.000 2.107 87 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 87 E C 2.148 178.757 176.600 0.014 0.000 0.982 87 E CA 0.720 57.127 56.400 0.012 0.000 0.809 87 E CB 0.145 29.855 29.700 0.017 0.000 0.756 87 E HN 0.195 nan 8.360 nan 0.000 0.459 88 R N -0.103 120.408 120.500 0.019 0.000 2.096 88 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 88 R C 2.102 178.417 176.300 0.024 0.000 1.127 88 R CA 1.435 57.552 56.100 0.027 0.000 0.968 88 R CB -0.159 30.158 30.300 0.028 0.000 0.861 88 R HN 0.168 nan 8.270 nan 0.000 0.440 89 A N 0.113 122.942 122.820 0.015 0.000 1.975 89 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 89 A C 1.780 179.365 177.584 0.003 0.000 1.170 89 A CA 0.824 52.867 52.037 0.011 0.000 0.656 89 A CB -0.157 18.847 19.000 0.007 0.000 0.821 89 A HN 0.254 nan 8.150 nan 0.000 0.449 90 E N -0.149 120.049 120.200 -0.002 0.000 2.072 90 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 90 E C 1.849 178.438 176.600 -0.018 0.000 0.985 90 E CA 1.203 57.595 56.400 -0.013 0.000 0.801 90 E CB -0.244 29.448 29.700 -0.012 0.000 0.750 90 E HN 0.683 nan 8.360 nan 0.000 0.452 91 I N 0.866 121.426 120.570 -0.017 0.000 2.226 91 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 91 I C 2.451 178.553 176.117 -0.025 0.000 1.100 91 I CA 0.918 62.191 61.300 -0.044 0.000 1.374 91 I CB -0.100 37.879 38.000 -0.035 0.000 1.057 91 I HN -0.055 nan 8.210 nan 0.000 0.413 92 S N 0.038 115.748 115.700 0.017 0.000 2.423 92 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 92 S C 1.923 176.535 174.600 0.021 0.000 1.014 92 S CA 1.197 59.419 58.200 0.037 0.000 0.965 92 S CB -0.221 63.003 63.200 0.041 0.000 0.785 92 S HN 0.410 nan 8.310 nan 0.000 0.495 93 M N 0.569 120.170 119.600 0.002 0.000 2.123 93 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 93 M C 1.472 177.768 176.300 -0.007 0.000 1.069 93 M CA 1.208 56.502 55.300 -0.010 0.000 1.133 93 M CB -0.148 32.435 32.600 -0.028 0.000 1.356 93 M HN 0.207 nan 8.290 nan 0.000 0.415 94 L N 1.098 122.318 121.223 -0.005 0.000 1.990 94 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 94 L C 2.306 179.223 176.870 0.077 0.000 1.072 94 L CA 2.100 56.967 54.840 0.046 0.000 0.755 94 L CB -1.662 40.405 42.059 0.014 0.000 0.889 94 L HN 0.458 nan 8.230 nan 0.000 0.432 95 E N -0.673 119.535 120.200 0.014 0.000 2.068 95 E HA -0.265 4.085 4.350 -0.000 0.000 0.207 95 E C 2.098 178.721 176.600 0.038 0.000 1.032 95 E CA 1.735 58.151 56.400 0.027 0.000 0.839 95 E CB -0.457 29.283 29.700 0.066 0.000 0.758 95 E HN 0.501 nan 8.360 nan 0.000 0.457 96 G N -0.325 108.500 108.800 0.041 0.000 2.448 96 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 96 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 96 G C 1.545 176.475 174.900 0.051 0.000 1.135 96 G CA 0.721 45.844 45.100 0.038 0.000 0.784 96 G HN 0.424 nan 8.290 nan 0.000 0.543 97 A N 0.133 122.999 122.820 0.076 0.000 1.968 97 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 97 A C 2.519 180.263 177.584 0.267 0.000 1.169 97 A CA 1.412 53.512 52.037 0.106 0.000 0.638 97 A CB -0.344 18.640 19.000 -0.027 0.000 0.812 97 A HN 0.206 nan 8.150 nan 0.000 0.446 98 V N -0.230 119.849 119.914 0.275 0.000 2.358 98 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 98 V C 2.418 178.502 176.094 -0.017 0.000 1.047 98 V CA 1.537 63.887 62.300 0.082 0.000 1.035 98 V CB -0.635 31.149 31.823 -0.065 0.000 0.658 98 V HN 0.464 nan 8.190 nan 0.000 0.452 99 L N 0.059 121.235 121.223 -0.077 0.000 2.131 99 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 99 L C 2.143 178.953 176.870 -0.101 0.000 1.092 99 L CA 1.704 56.382 54.840 -0.271 0.000 0.759 99 L CB -1.280 40.567 42.059 -0.353 0.000 0.903 99 L HN 0.354 nan 8.230 nan 0.000 0.435 100 D N -0.523 119.907 120.400 0.050 0.000 2.149 100 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 100 D C 2.337 178.748 176.300 0.185 0.000 0.990 100 D CA 1.323 55.401 54.000 0.130 0.000 0.839 100 D CB 0.042 40.908 40.800 0.109 0.000 0.948 100 D HN 0.328 nan 8.370 nan 0.000 0.460 101 I N 0.126 120.793 120.570 0.162 0.000 2.193 101 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 101 I C 2.502 178.739 176.117 0.200 0.000 1.084 101 I CA 0.710 62.157 61.300 0.244 0.000 1.365 101 I CB -0.063 38.029 38.000 0.152 0.000 1.064 101 I HN -0.137 nan 8.210 nan 0.000 0.410 102 R N 0.317 120.850 120.500 0.055 0.000 2.066 102 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 102 R C 2.241 178.597 176.300 0.093 0.000 1.131 102 R CA 1.825 57.933 56.100 0.013 0.000 0.955 102 R CB -0.697 29.544 30.300 -0.098 0.000 0.851 102 R HN 0.235 nan 8.270 nan 0.000 0.432 103 Y N -0.317 120.016 120.300 0.054 0.000 2.293 103 Y HA 0.107 4.656 4.550 -0.000 0.000 0.291 103 Y C 2.288 178.201 175.900 0.021 0.000 1.137 103 Y CA 0.973 59.099 58.100 0.043 0.000 1.202 103 Y CB -1.136 37.356 38.460 0.054 0.000 0.990 103 Y HN 0.254 nan 8.280 nan 0.000 0.537 104 G N -0.522 108.401 108.800 0.206 0.000 2.442 104 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.219 104 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.219 104 G C 1.854 176.568 174.900 -0.310 0.000 1.141 104 G CA 1.419 46.591 45.100 0.121 0.000 0.763 104 G HN 0.302 nan 8.290 nan 0.000 0.554 105 V N 0.800 120.477 119.914 -0.394 0.000 2.283 105 V HA -0.130 3.990 4.120 -0.000 0.000 0.243 105 V C 3.070 179.061 176.094 -0.171 0.000 1.039 105 V CA 2.113 64.112 62.300 -0.503 0.000 1.016 105 V CB -0.577 31.057 31.823 -0.316 0.000 0.650 105 V HN 0.353 nan 8.190 nan 0.000 0.449 106 S N 0.363 116.068 115.700 0.008 0.000 2.400 106 S HA -0.248 4.221 4.470 -0.000 0.000 0.232 106 S C 2.040 176.736 174.600 0.159 0.000 1.025 106 S CA 1.994 60.274 58.200 0.134 0.000 0.993 106 S CB -0.413 62.920 63.200 0.222 0.000 0.808 106 S HN 0.729 nan 8.310 nan 0.000 0.478 107 R N 1.993 122.544 120.500 0.084 0.000 2.189 107 R HA 0.087 4.427 4.340 -0.000 0.000 0.218 107 R C 1.992 178.346 176.300 0.091 0.000 1.074 107 R CA 1.426 57.572 56.100 0.078 0.000 0.991 107 R CB -0.573 29.757 30.300 0.051 0.000 0.883 107 R HN 0.620 nan 8.270 nan 0.000 0.457 108 I N -3.256 117.350 120.570 0.061 0.000 3.941 108 I HA 0.440 4.610 4.170 -0.000 0.000 0.321 108 I C 1.769 178.006 176.117 0.201 0.000 1.284 108 I CA 0.426 61.793 61.300 0.112 0.000 1.226 108 I CB 0.264 38.297 38.000 0.055 0.000 1.045 108 I HN 0.120 nan 8.210 nan 0.000 0.420 109 A N 0.917 123.787 122.820 0.082 0.000 2.066 109 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 109 A C 1.558 178.977 177.584 -0.275 0.000 1.157 109 A CA 1.131 53.081 52.037 -0.146 0.000 0.670 109 A CB -0.799 18.032 19.000 -0.282 0.000 0.804 109 A HN 0.639 nan 8.150 nan 0.000 0.453 110 Y N -0.647 119.657 120.300 0.008 0.000 2.458 110 Y HA 0.290 4.840 4.550 -0.000 0.000 0.256 110 Y C 1.367 177.287 175.900 0.034 0.000 1.159 110 Y CA 0.026 58.122 58.100 -0.006 0.000 1.261 110 Y CB 0.037 38.483 38.460 -0.024 0.000 1.119 110 Y HN 0.182 nan 8.280 nan 0.000 0.524 111 S N 1.582 117.401 115.700 0.199 0.000 2.564 111 S HA 0.051 4.521 4.470 -0.000 0.000 0.278 111 S C 1.529 176.222 174.600 0.156 0.000 1.333 111 S CA -0.611 57.687 58.200 0.163 0.000 1.048 111 S CB 0.662 63.954 63.200 0.153 0.000 0.900 111 S HN 0.563 nan 8.310 nan 0.000 0.505 112 K N 2.619 123.089 120.400 0.116 0.000 2.152 112 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 112 K C 0.056 176.724 176.600 0.113 0.000 1.048 112 K CA 1.532 57.880 56.287 0.103 0.000 0.933 112 K CB -0.204 32.340 32.500 0.073 0.000 0.721 112 K HN 0.485 nan 8.250 nan 0.000 0.447 113 D N 0.539 121.001 120.400 0.103 0.000 2.370 113 D HA 0.016 4.655 4.640 -0.000 0.000 0.230 113 D C 0.891 177.233 176.300 0.069 0.000 1.143 113 D CA -0.176 53.866 54.000 0.071 0.000 0.834 113 D CB -0.099 40.725 40.800 0.040 0.000 0.944 113 D HN 0.186 nan 8.370 nan 0.000 0.504 114 F N 2.281 122.245 119.950 0.024 0.000 2.087 114 F HA -0.271 4.255 4.527 -0.000 0.000 0.299 114 F C 2.071 177.877 175.800 0.010 0.000 1.100 114 F CA 1.656 59.663 58.000 0.010 0.000 1.226 114 F CB 0.150 39.163 39.000 0.021 0.000 0.983 114 F HN -0.146 nan 8.300 nan 0.000 0.479 115 E N -0.085 119.939 120.200 -0.293 0.000 2.110 115 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 115 E C 2.312 178.711 176.600 -0.336 0.000 0.988 115 E CA 2.107 58.273 56.400 -0.389 0.000 0.804 115 E CB -0.471 29.223 29.700 -0.009 0.000 0.745 115 E HN 0.626 nan 8.360 nan 0.000 0.458 116 T N -1.587 112.849 114.554 -0.196 0.000 2.942 116 T HA -0.045 4.305 4.350 -0.000 0.000 0.265 116 T C 1.692 176.304 174.700 -0.148 0.000 1.062 116 T CA 0.357 62.378 62.100 -0.131 0.000 1.139 116 T CB -0.133 68.698 68.868 -0.061 0.000 0.883 116 T HN 0.008 nan 8.240 nan 0.000 0.468 117 L N 1.650 122.763 121.223 -0.182 0.000 2.141 117 L HA 0.170 4.510 4.340 -0.000 0.000 0.209 117 L C 2.570 179.338 176.870 -0.170 0.000 1.094 117 L CA 1.366 56.128 54.840 -0.129 0.000 0.763 117 L CB -1.162 40.847 42.059 -0.082 0.000 0.908 117 L HN 0.366 nan 8.230 nan 0.000 0.437 118 K N -0.434 119.720 120.400 -0.410 0.000 2.074 118 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 118 K C 2.009 178.544 176.600 -0.107 0.000 1.048 118 K CA 1.564 57.624 56.287 -0.379 0.000 0.926 118 K CB 0.064 32.121 32.500 -0.739 0.000 0.713 118 K HN 0.152 nan 8.250 nan 0.000 0.444 119 V N 1.904 121.749 119.914 -0.116 0.000 2.295 119 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 119 V C 1.384 177.469 176.094 -0.014 0.000 1.049 119 V CA 2.364 64.635 62.300 -0.050 0.000 1.024 119 V CB -0.559 31.233 31.823 -0.052 0.000 0.648 119 V HN 0.420 nan 8.190 nan 0.000 0.447 120 D N -0.852 119.546 120.400 -0.003 0.000 2.219 120 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 120 D C 1.793 178.121 176.300 0.048 0.000 0.970 120 D CA 0.962 54.972 54.000 0.016 0.000 0.851 120 D CB -0.167 40.646 40.800 0.022 0.000 0.943 120 D HN 0.498 nan 8.370 nan 0.000 0.488 121 F N 0.819 120.733 119.950 -0.059 0.000 2.187 121 F HA 0.055 4.581 4.527 -0.000 0.000 0.295 121 F C 1.594 177.376 175.800 -0.030 0.000 1.091 121 F CA 0.948 58.923 58.000 -0.042 0.000 1.308 121 F CB -0.050 38.917 39.000 -0.055 0.000 1.030 121 F HN -0.119 nan 8.300 nan 0.000 0.487 122 L N -0.816 120.368 121.223 -0.065 0.000 2.376 122 L HA -0.134 4.206 4.340 -0.000 0.000 0.219 122 L C 2.511 179.304 176.870 -0.128 0.000 1.133 122 L CA 0.837 55.602 54.840 -0.125 0.000 0.816 122 L CB -0.768 41.301 42.059 0.016 0.000 0.933 122 L HN 0.156 nan 8.230 nan 0.000 0.449 123 S N 0.058 115.698 115.700 -0.100 0.000 2.371 123 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 123 S C 1.944 176.481 174.600 -0.105 0.000 1.029 123 S CA 1.248 59.403 58.200 -0.075 0.000 0.978 123 S CB 0.120 63.292 63.200 -0.046 0.000 0.833 123 S HN 0.367 nan 8.310 nan 0.000 0.466 124 K N 0.699 121.000 120.400 -0.164 0.000 2.155 124 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 124 K C 1.938 178.401 176.600 -0.229 0.000 1.052 124 K CA 0.692 56.874 56.287 -0.175 0.000 0.948 124 K CB -0.253 32.137 32.500 -0.183 0.000 0.728 124 K HN 0.195 nan 8.250 nan 0.000 0.448 125 L N 1.854 122.856 121.223 -0.368 0.000 2.079 125 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 125 L C -1.271 175.499 176.870 -0.166 0.000 1.081 125 L CA 1.769 56.383 54.840 -0.377 0.000 0.752 125 L CB -0.811 40.941 42.059 -0.512 0.000 0.896 125 L HN 0.026 nan 8.230 nan 0.000 0.433 126 P HA -0.181 nan 4.420 nan 0.000 0.216 126 P C 1.305 178.621 177.300 0.027 0.000 1.150 126 P CA 1.601 64.759 63.100 0.098 0.000 0.837 126 P CB -0.022 31.773 31.700 0.159 0.000 0.786 127 E N -1.035 119.149 120.200 -0.026 0.000 2.110 127 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 127 E C 2.019 178.560 176.600 -0.098 0.000 0.988 127 E CA 1.192 57.564 56.400 -0.046 0.000 0.804 127 E CB -0.469 29.200 29.700 -0.052 0.000 0.745 127 E HN 0.271 nan 8.360 nan 0.000 0.458 128 M N 0.266 119.797 119.600 -0.113 0.000 2.099 128 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 128 M C 2.312 178.556 176.300 -0.093 0.000 1.067 128 M CA 1.280 56.521 55.300 -0.098 0.000 1.124 128 M CB -0.203 32.363 32.600 -0.057 0.000 1.353 128 M HN 0.125 nan 8.290 nan 0.000 0.410 129 L N -0.213 120.891 121.223 -0.199 0.000 2.141 129 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 129 L C 2.572 179.121 176.870 -0.535 0.000 1.094 129 L CA 1.012 55.620 54.840 -0.387 0.000 0.763 129 L CB -0.675 40.907 42.059 -0.796 0.000 0.908 129 L HN 0.316 nan 8.230 nan 0.000 0.437 130 K N 0.345 120.484 120.400 -0.435 0.000 2.147 130 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 130 K C 2.137 178.645 176.600 -0.154 0.000 1.049 130 K CA 1.295 57.471 56.287 -0.186 0.000 0.936 130 K CB 0.006 32.526 32.500 0.034 0.000 0.722 130 K HN 0.274 nan 8.250 nan 0.000 0.446 131 M N -0.504 118.959 119.600 -0.229 0.000 2.117 131 M HA -0.143 4.336 4.480 -0.000 0.000 0.262 131 M C 1.777 177.859 176.300 -0.364 0.000 1.065 131 M CA 1.598 56.706 55.300 -0.319 0.000 1.114 131 M CB -0.275 32.054 32.600 -0.452 0.000 1.361 131 M HN 0.031 nan 8.290 nan 0.000 0.408 132 F N 0.316 120.140 119.950 -0.209 0.000 2.234 132 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 132 F C 2.493 178.162 175.800 -0.218 0.000 1.087 132 F CA 1.446 59.304 58.000 -0.236 0.000 1.340 132 F CB -0.617 38.207 39.000 -0.294 0.000 1.031 132 F HN 0.162 nan 8.300 nan 0.000 0.500 133 E N 0.507 120.684 120.200 -0.038 0.000 2.106 133 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 133 E C 1.669 178.266 176.600 -0.005 0.000 0.984 133 E CA 1.627 58.023 56.400 -0.005 0.000 0.806 133 E CB -0.219 29.528 29.700 0.078 0.000 0.750 133 E HN 0.183 nan 8.360 nan 0.000 0.458 134 D N -0.281 120.100 120.400 -0.032 0.000 2.117 134 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 134 D C 1.955 178.225 176.300 -0.050 0.000 0.982 134 D CA 1.027 55.003 54.000 -0.040 0.000 0.828 134 D CB -0.303 40.463 40.800 -0.056 0.000 0.967 134 D HN 0.148 nan 8.370 nan 0.000 0.464 135 R N 0.503 120.960 120.500 -0.071 0.000 2.105 135 R HA -0.048 4.291 4.340 -0.000 0.000 0.239 135 R C 1.507 177.788 176.300 -0.032 0.000 1.135 135 R CA 0.873 56.938 56.100 -0.059 0.000 0.967 135 R CB -0.249 30.005 30.300 -0.077 0.000 0.861 135 R HN 0.153 nan 8.270 nan 0.000 0.442 136 L N 0.544 121.746 121.223 -0.035 0.000 2.718 136 L HA 0.041 4.381 4.340 -0.000 0.000 0.242 136 L C 1.839 178.694 176.870 -0.026 0.000 1.203 136 L CA -0.521 54.302 54.840 -0.028 0.000 1.011 136 L CB -0.084 41.947 42.059 -0.045 0.000 1.250 136 L HN 0.387 nan 8.230 nan 0.000 0.437 137 C N -0.334 118.946 119.300 -0.035 0.000 2.587 137 C HA -0.045 4.415 4.460 -0.000 0.000 0.282 137 C C 1.508 176.416 174.990 -0.137 0.000 1.277 137 C CA 0.504 59.469 59.018 -0.088 0.000 1.702 137 C CB -0.224 27.462 27.740 -0.091 0.000 2.113 137 C HN 0.494 nan 8.230 nan 0.000 0.490 138 H N 0.962 120.020 119.070 -0.020 0.000 2.439 138 H HA 0.520 5.075 4.556 -0.000 0.000 0.239 138 H C -0.844 174.467 175.328 -0.028 0.000 1.432 138 H CA 0.167 56.201 56.048 -0.024 0.000 1.373 138 H CB -0.218 29.532 29.762 -0.020 0.000 1.463 138 H HN 0.507 nan 8.280 nan 0.000 0.530 139 K N 1.006 121.457 120.400 0.086 0.000 2.579 139 K HA 0.095 4.415 4.320 -0.000 0.000 0.283 139 K C 0.483 177.072 176.600 -0.018 0.000 1.069 139 K CA -0.111 56.193 56.287 0.029 0.000 0.977 139 K CB 1.044 33.559 32.500 0.026 0.000 1.334 139 K HN 0.174 nan 8.250 nan 0.000 0.462 140 T N 2.132 116.638 114.554 -0.081 0.000 2.674 140 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 140 T C 0.407 174.873 174.700 -0.390 0.000 1.039 140 T CA 1.520 63.456 62.100 -0.273 0.000 1.150 140 T CB -0.189 68.437 68.868 -0.402 0.000 0.864 140 T HN 0.371 nan 8.240 nan 0.000 0.427 141 Y N -0.920 119.422 120.300 0.071 0.000 2.654 141 Y HA 0.448 4.998 4.550 -0.000 0.000 0.327 141 Y C 0.982 176.913 175.900 0.052 0.000 1.122 141 Y CA -1.448 56.728 58.100 0.127 0.000 1.227 141 Y CB 0.147 38.633 38.460 0.044 0.000 1.370 141 Y HN -0.247 nan 8.280 nan 0.000 0.528 142 L N 0.980 122.327 121.223 0.206 0.000 2.079 142 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 142 L C 1.238 178.136 176.870 0.047 0.000 1.081 142 L CA 1.859 56.727 54.840 0.047 0.000 0.752 142 L CB -0.964 41.090 42.059 -0.008 0.000 0.896 142 L HN 0.663 nan 8.230 nan 0.000 0.433 143 N N -0.771 117.970 118.700 0.068 0.000 2.273 143 N HA 0.346 5.085 4.740 -0.000 0.000 0.231 143 N C 0.437 175.988 175.510 0.069 0.000 1.134 143 N CA 0.630 53.708 53.050 0.046 0.000 0.856 143 N CB 0.468 38.968 38.487 0.021 0.000 1.068 143 N HN 0.361 nan 8.380 nan 0.000 0.510 144 G N -0.033 108.819 108.800 0.087 0.000 2.443 144 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.209 144 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.209 144 G C -0.178 174.779 174.900 0.094 0.000 1.176 144 G CA -0.002 45.136 45.100 0.064 0.000 1.074 144 G HN 0.222 nan 8.290 nan 0.000 0.577 145 D N 1.039 121.439 120.400 -0.001 0.000 2.347 145 D HA 0.081 4.721 4.640 -0.000 0.000 0.215 145 D C 0.431 176.662 176.300 -0.116 0.000 0.976 145 D CA 1.028 54.968 54.000 -0.100 0.000 0.884 145 D CB -0.030 40.596 40.800 -0.290 0.000 0.915 145 D HN 0.408 nan 8.370 nan 0.000 0.526 146 H N -0.116 119.066 119.070 0.186 0.000 2.524 146 H HA 0.253 4.809 4.556 -0.000 0.000 0.353 146 H C 0.017 175.253 175.328 -0.153 0.000 1.136 146 H CA -0.777 55.296 56.048 0.041 0.000 1.193 146 H CB 1.852 31.634 29.762 0.033 0.000 1.558 146 H HN -0.278 nan 8.280 nan 0.000 0.515 147 V N 3.437 123.113 119.914 -0.396 0.000 2.720 147 V HA -0.003 4.117 4.120 -0.000 0.000 0.307 147 V C 0.855 176.785 176.094 -0.274 0.000 1.071 147 V CA 0.725 62.640 62.300 -0.641 0.000 1.199 147 V CB 0.497 31.725 31.823 -0.991 0.000 0.900 147 V HN 0.964 nan 8.190 nan 0.000 0.494 148 T N 1.077 115.463 114.554 -0.280 0.000 2.888 148 T HA 0.395 4.745 4.350 -0.000 0.000 0.288 148 T C 1.069 175.636 174.700 -0.221 0.000 1.063 148 T CA -0.118 61.885 62.100 -0.162 0.000 1.010 148 T CB 1.387 70.174 68.868 -0.135 0.000 1.214 148 T HN 0.783 nan 8.240 nan 0.000 0.533 149 H N -0.768 118.266 119.070 -0.059 0.000 2.421 149 H HA 0.047 4.602 4.556 -0.000 0.000 0.298 149 H C -1.413 173.907 175.328 -0.013 0.000 1.087 149 H CA 1.279 57.337 56.048 0.016 0.000 1.330 149 H CB -2.104 27.679 29.762 0.036 0.000 1.388 149 H HN 0.380 nan 8.280 nan 0.000 0.526 150 P HA -0.076 nan 4.420 nan 0.000 0.222 150 P C 1.238 178.466 177.300 -0.120 0.000 1.147 150 P CA 1.253 64.222 63.100 -0.219 0.000 0.790 150 P CB 0.038 31.578 31.700 -0.267 0.000 0.780 151 D N -1.038 119.254 120.400 -0.180 0.000 2.123 151 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 151 D C 1.574 177.838 176.300 -0.060 0.000 0.992 151 D CA 1.269 55.226 54.000 -0.072 0.000 0.833 151 D CB -0.505 40.064 40.800 -0.385 0.000 0.954 151 D HN 0.196 nan 8.370 nan 0.000 0.455 152 F N 0.584 120.558 119.950 0.041 0.000 2.259 152 F HA 0.057 4.583 4.527 -0.000 0.000 0.298 152 F C 2.550 178.418 175.800 0.113 0.000 1.088 152 F CA 0.424 58.452 58.000 0.047 0.000 1.358 152 F CB -0.643 38.329 39.000 -0.047 0.000 1.040 152 F HN -0.124 nan 8.300 nan 0.000 0.505 153 M N -0.619 119.105 119.600 0.206 0.000 2.117 153 M HA -0.226 4.254 4.480 -0.000 0.000 0.262 153 M C 2.372 178.698 176.300 0.042 0.000 1.065 153 M CA 1.548 56.908 55.300 0.100 0.000 1.114 153 M CB -0.531 32.094 32.600 0.042 0.000 1.361 153 M HN 0.210 nan 8.290 nan 0.000 0.408 154 L N -0.930 120.300 121.223 0.012 0.000 2.072 154 L HA -0.220 4.120 4.340 -0.000 0.000 0.205 154 L C 2.578 179.500 176.870 0.086 0.000 1.079 154 L CA 1.552 56.321 54.840 -0.118 0.000 0.752 154 L CB -0.496 41.372 42.059 -0.319 0.000 0.906 154 L HN 0.264 nan 8.230 nan 0.000 0.436 155 Y N 1.161 121.573 120.300 0.186 0.000 2.114 155 Y HA -0.380 4.170 4.550 -0.000 0.000 0.282 155 Y C 2.274 178.256 175.900 0.137 0.000 1.165 155 Y CA 2.374 60.587 58.100 0.188 0.000 1.148 155 Y CB -0.306 38.252 38.460 0.164 0.000 0.972 155 Y HN 0.417 nan 8.280 nan 0.000 0.504 156 D N -0.250 120.258 120.400 0.180 0.000 2.097 156 D HA -0.190 4.449 4.640 -0.000 0.000 0.195 156 D C 2.186 178.491 176.300 0.009 0.000 0.989 156 D CA 1.623 55.685 54.000 0.102 0.000 0.827 156 D CB -0.405 40.489 40.800 0.157 0.000 0.966 156 D HN 0.420 nan 8.370 nan 0.000 0.456 157 A N -0.040 122.778 122.820 -0.003 0.000 1.930 157 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 157 A C 2.388 179.968 177.584 -0.007 0.000 1.175 157 A CA 1.038 53.071 52.037 -0.008 0.000 0.627 157 A CB -0.768 18.201 19.000 -0.052 0.000 0.815 157 A HN 0.374 nan 8.150 nan 0.000 0.443 158 L N -0.704 120.482 121.223 -0.062 0.000 2.027 158 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 158 L C 2.412 179.258 176.870 -0.040 0.000 1.074 158 L CA 1.729 56.538 54.840 -0.052 0.000 0.745 158 L CB -0.671 41.351 42.059 -0.062 0.000 0.898 158 L HN 0.472 nan 8.230 nan 0.000 0.433 159 D N -0.021 120.298 120.400 -0.134 0.000 2.106 159 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 159 D C 2.093 178.517 176.300 0.207 0.000 0.997 159 D CA 1.636 55.613 54.000 -0.039 0.000 0.834 159 D CB 0.039 40.774 40.800 -0.108 0.000 0.956 159 D HN 0.004 nan 8.370 nan 0.000 0.448 160 V N -0.215 119.822 119.914 0.205 0.000 2.261 160 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 160 V C 2.567 178.898 176.094 0.394 0.000 1.047 160 V CA 1.488 63.977 62.300 0.314 0.000 1.015 160 V CB -0.503 31.430 31.823 0.184 0.000 0.642 160 V HN 0.204 nan 8.190 nan 0.000 0.446 161 V N -0.447 119.616 119.914 0.248 0.000 2.720 161 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 161 V C 2.166 178.394 176.094 0.223 0.000 1.082 161 V CA 1.310 63.752 62.300 0.236 0.000 1.101 161 V CB -0.083 31.858 31.823 0.196 0.000 0.693 161 V HN 0.390 nan 8.190 nan 0.000 0.479 162 L N -1.529 119.799 121.223 0.175 0.000 2.313 162 L HA 0.010 4.350 4.340 -0.000 0.000 0.214 162 L C 2.029 178.945 176.870 0.076 0.000 1.119 162 L CA 1.625 56.514 54.840 0.081 0.000 0.809 162 L CB -1.171 40.871 42.059 -0.029 0.000 0.933 162 L HN 0.385 nan 8.230 nan 0.000 0.449 163 Y N -1.317 119.129 120.300 0.245 0.000 2.220 163 Y HA -0.214 4.335 4.550 -0.000 0.000 0.291 163 Y C 2.653 178.800 175.900 0.411 0.000 1.129 163 Y CA 1.505 59.790 58.100 0.309 0.000 1.161 163 Y CB -0.316 38.349 38.460 0.342 0.000 0.997 163 Y HN 0.092 nan 8.280 nan 0.000 0.522 164 M N -0.280 119.699 119.600 0.632 0.000 2.159 164 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 164 M C -0.478 175.989 176.300 0.278 0.000 1.063 164 M CA 1.904 57.455 55.300 0.418 0.000 1.110 164 M CB 0.279 32.924 32.600 0.076 0.000 1.374 164 M HN 0.127 nan 8.290 nan 0.000 0.411 165 D N -1.370 119.163 120.400 0.221 0.000 2.318 165 D HA 0.243 4.883 4.640 -0.000 0.000 0.233 165 D C -2.424 173.942 176.300 0.110 0.000 1.348 165 D CA -1.409 52.680 54.000 0.148 0.000 0.983 165 D CB 1.165 42.040 40.800 0.125 0.000 1.416 165 D HN -0.103 nan 8.370 nan 0.000 0.558 166 P HA -0.040 nan 4.420 nan 0.000 0.223 166 P C 1.081 178.404 177.300 0.038 0.000 1.144 166 P CA 1.058 64.182 63.100 0.039 0.000 0.783 166 P CB 0.066 31.781 31.700 0.025 0.000 0.771 167 M N -2.037 117.592 119.600 0.049 0.000 2.383 167 M HA 0.115 4.595 4.480 -0.000 0.000 0.247 167 M C 1.508 177.843 176.300 0.057 0.000 1.117 167 M CA 0.191 55.515 55.300 0.040 0.000 0.995 167 M CB -0.511 32.106 32.600 0.028 0.000 1.480 167 M HN 0.075 nan 8.290 nan 0.000 0.485 168 C N -0.189 119.161 119.300 0.085 0.000 2.491 168 C HA 0.086 4.546 4.460 -0.000 0.000 0.277 168 C C 1.600 176.715 174.990 0.209 0.000 1.455 168 C CA 0.073 59.166 59.018 0.124 0.000 1.758 168 C CB -1.067 26.743 27.740 0.118 0.000 1.745 168 C HN 0.483 nan 8.230 nan 0.000 0.558 169 L N 0.751 122.077 121.223 0.171 0.000 2.766 169 L HA 0.302 4.642 4.340 -0.000 0.000 0.242 169 L C 1.469 178.418 176.870 0.131 0.000 1.136 169 L CA 0.957 55.941 54.840 0.240 0.000 0.933 169 L CB -0.330 41.823 42.059 0.157 0.000 1.241 169 L HN 0.148 nan 8.230 nan 0.000 0.522 170 D N 0.131 120.550 120.400 0.031 0.000 2.264 170 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 170 D C 1.932 178.145 176.300 -0.145 0.000 0.966 170 D CA 1.079 55.056 54.000 -0.039 0.000 0.864 170 D CB 0.331 41.108 40.800 -0.038 0.000 0.933 170 D HN 0.275 nan 8.370 nan 0.000 0.499 171 A N -0.592 122.026 122.820 -0.336 0.000 2.275 171 A HA 0.149 4.469 4.320 -0.000 0.000 0.212 171 A C -0.014 177.082 177.584 -0.814 0.000 1.201 171 A CA -0.083 51.564 52.037 -0.651 0.000 0.843 171 A CB -0.119 18.313 19.000 -0.947 0.000 0.873 171 A HN 0.041 nan 8.150 nan 0.000 0.492 172 F N -0.268 119.681 119.950 -0.003 0.000 2.710 172 F HA 0.310 4.837 4.527 -0.000 0.000 0.345 172 F C -1.900 173.904 175.800 0.007 0.000 1.362 172 F CA -2.471 55.529 58.000 -0.000 0.000 1.175 172 F CB 1.244 40.247 39.000 0.005 0.000 1.561 172 F HN 0.001 nan 8.300 nan 0.000 0.593 173 P HA -0.194 nan 4.420 nan 0.000 0.215 173 P C 1.188 178.541 177.300 0.089 0.000 1.153 173 P CA 1.638 64.782 63.100 0.073 0.000 0.853 173 P CB 0.391 32.107 31.700 0.028 0.000 0.788 174 K N -1.179 119.277 120.400 0.093 0.000 2.211 174 K HA -0.073 4.246 4.320 -0.000 0.000 0.203 174 K C 2.006 178.675 176.600 0.115 0.000 1.050 174 K CA 0.679 57.014 56.287 0.080 0.000 0.945 174 K CB -0.419 32.110 32.500 0.048 0.000 0.732 174 K HN 0.064 nan 8.250 nan 0.000 0.451 175 L N 0.196 121.497 121.223 0.131 0.000 2.162 175 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 175 L C 2.036 179.015 176.870 0.180 0.000 1.086 175 L CA 1.171 56.087 54.840 0.127 0.000 0.778 175 L CB -0.368 41.733 42.059 0.069 0.000 0.928 175 L HN -0.116 nan 8.230 nan 0.000 0.446 176 V N -1.453 118.551 119.914 0.150 0.000 2.392 176 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 176 V C 2.681 178.846 176.094 0.117 0.000 1.059 176 V CA 1.832 64.205 62.300 0.121 0.000 1.051 176 V CB -0.543 31.334 31.823 0.090 0.000 0.658 176 V HN 0.648 nan 8.190 nan 0.000 0.455 177 C N -0.917 118.455 119.300 0.120 0.000 2.485 177 C HA -0.044 4.416 4.460 -0.000 0.000 0.278 177 C C 2.542 177.599 174.990 0.111 0.000 1.356 177 C CA 0.409 59.481 59.018 0.090 0.000 1.747 177 C CB -1.053 26.727 27.740 0.067 0.000 2.001 177 C HN 0.652 nan 8.230 nan 0.000 0.501 178 F N 2.173 122.131 119.950 0.012 0.000 2.134 178 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 178 F C 2.322 178.172 175.800 0.082 0.000 1.097 178 F CA 2.345 60.355 58.000 0.017 0.000 1.264 178 F CB -0.542 38.462 39.000 0.007 0.000 1.001 178 F HN 0.164 nan 8.300 nan 0.000 0.479 179 K N 0.502 121.008 120.400 0.176 0.000 2.057 179 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 179 K C 2.126 178.794 176.600 0.114 0.000 1.049 179 K CA 1.695 58.082 56.287 0.166 0.000 0.931 179 K CB -0.149 32.454 32.500 0.172 0.000 0.714 179 K HN 0.223 nan 8.250 nan 0.000 0.440 180 K N 0.050 120.489 120.400 0.066 0.000 2.097 180 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 180 K C 2.300 178.894 176.600 -0.011 0.000 1.049 180 K CA 1.364 57.675 56.287 0.039 0.000 0.933 180 K CB -0.062 32.459 32.500 0.035 0.000 0.717 180 K HN 0.101 nan 8.250 nan 0.000 0.442 181 R N 0.674 121.136 120.500 -0.063 0.000 2.092 181 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 181 R C 2.023 178.268 176.300 -0.092 0.000 1.119 181 R CA 0.964 57.018 56.100 -0.078 0.000 0.970 181 R CB 0.030 30.256 30.300 -0.124 0.000 0.864 181 R HN 0.059 nan 8.270 nan 0.000 0.440 182 I N 1.312 121.751 120.570 -0.219 0.000 2.226 182 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 182 I C 1.798 177.805 176.117 -0.183 0.000 1.100 182 I CA 1.549 62.693 61.300 -0.260 0.000 1.374 182 I CB -1.097 36.635 38.000 -0.447 0.000 1.057 182 I HN 0.268 nan 8.210 nan 0.000 0.413 183 E N 0.739 120.868 120.200 -0.119 0.000 2.204 183 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 183 E C 2.104 178.685 176.600 -0.031 0.000 0.990 183 E CA 1.196 57.558 56.400 -0.064 0.000 0.821 183 E CB -0.080 29.642 29.700 0.036 0.000 0.750 183 E HN 0.484 nan 8.360 nan 0.000 0.477 184 A N 0.708 123.519 122.820 -0.016 0.000 2.178 184 A HA 0.083 4.403 4.320 -0.000 0.000 0.211 184 A C 0.973 178.573 177.584 0.027 0.000 1.157 184 A CA -0.194 51.848 52.037 0.007 0.000 0.780 184 A CB -0.116 18.890 19.000 0.012 0.000 0.828 184 A HN 0.074 nan 8.150 nan 0.000 0.476 185 I N 1.241 121.831 120.570 0.032 0.000 2.752 185 I HA -0.004 4.165 4.170 -0.000 0.000 0.286 185 I C -1.415 174.745 176.117 0.072 0.000 1.180 185 I CA -1.179 60.170 61.300 0.081 0.000 1.404 185 I CB 0.879 38.946 38.000 0.112 0.000 1.389 185 I HN 0.095 nan 8.210 nan 0.000 0.549 186 P HA -0.236 nan 4.420 nan 0.000 0.217 186 P C 1.203 178.532 177.300 0.048 0.000 1.151 186 P CA 1.448 64.577 63.100 0.048 0.000 0.849 186 P CB 0.181 31.906 31.700 0.041 0.000 0.787 187 Q N -1.368 118.470 119.800 0.062 0.000 2.079 187 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 187 Q C 2.080 178.115 176.000 0.058 0.000 0.974 187 Q CA 1.164 56.996 55.803 0.049 0.000 0.840 187 Q CB -0.693 28.066 28.738 0.036 0.000 0.898 187 Q HN 0.210 nan 8.270 nan 0.000 0.430 188 I N 0.609 121.212 120.570 0.055 0.000 2.353 188 I HA -0.197 3.972 4.170 -0.000 0.000 0.248 188 I C 1.835 177.966 176.117 0.023 0.000 1.119 188 I CA 1.432 62.742 61.300 0.018 0.000 1.417 188 I CB -1.137 36.837 38.000 -0.045 0.000 1.078 188 I HN 0.281 nan 8.210 nan 0.000 0.421 189 D N 1.112 121.519 120.400 0.013 0.000 2.117 189 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 189 D C 2.146 178.449 176.300 0.005 0.000 0.987 189 D CA 1.521 55.520 54.000 -0.003 0.000 0.829 189 D CB 0.121 40.925 40.800 0.006 0.000 0.961 189 D HN 0.155 nan 8.370 nan 0.000 0.460 190 K N -1.298 119.124 120.400 0.036 0.000 2.097 190 K HA -0.154 4.165 4.320 -0.000 0.000 0.205 190 K C 1.979 178.623 176.600 0.074 0.000 1.050 190 K CA 0.994 57.308 56.287 0.046 0.000 0.938 190 K CB -0.286 32.246 32.500 0.053 0.000 0.718 190 K HN 0.257 nan 8.250 nan 0.000 0.442 191 Y N 1.271 121.550 120.300 -0.035 0.000 2.220 191 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 191 Y C 1.552 177.421 175.900 -0.052 0.000 1.129 191 Y CA 1.242 59.330 58.100 -0.020 0.000 1.161 191 Y CB -0.097 38.348 38.460 -0.026 0.000 0.997 191 Y HN -0.084 nan 8.280 nan 0.000 0.522 192 L N -0.020 121.056 121.223 -0.245 0.000 2.275 192 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 192 L C 1.930 178.589 176.870 -0.351 0.000 1.119 192 L CA 1.293 55.776 54.840 -0.596 0.000 0.790 192 L CB -0.354 41.416 42.059 -0.483 0.000 0.919 192 L HN 0.092 nan 8.230 nan 0.000 0.443 193 K N -0.374 119.932 120.400 -0.156 0.000 2.404 193 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 193 K C 0.954 177.536 176.600 -0.031 0.000 1.023 193 K CA -0.023 56.227 56.287 -0.061 0.000 1.094 193 K CB 0.338 32.820 32.500 -0.029 0.000 0.841 193 K HN 0.291 nan 8.250 nan 0.000 0.523 194 S N -0.404 115.259 115.700 -0.062 0.000 2.713 194 S HA 0.085 4.554 4.470 -0.000 0.000 0.283 194 S C 1.300 175.893 174.600 -0.011 0.000 1.161 194 S CA -0.364 57.820 58.200 -0.026 0.000 0.999 194 S CB 1.667 64.864 63.200 -0.004 0.000 1.039 194 S HN 0.134 nan 8.310 nan 0.000 0.548 195 S N 0.576 116.281 115.700 0.009 0.000 2.474 195 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 195 S C 1.276 175.887 174.600 0.018 0.000 0.997 195 S CA 0.586 58.797 58.200 0.020 0.000 0.949 195 S CB -0.588 62.625 63.200 0.021 0.000 0.766 195 S HN 0.761 nan 8.310 nan 0.000 0.517 196 K N -0.264 120.142 120.400 0.010 0.000 2.305 196 K HA 0.082 4.402 4.320 -0.000 0.000 0.199 196 K C 0.151 176.741 176.600 -0.016 0.000 1.047 196 K CA 0.027 56.346 56.287 0.054 0.000 0.976 196 K CB -0.166 32.453 32.500 0.198 0.000 0.765 196 K HN 0.484 nan 8.250 nan 0.000 0.474 197 Y N 2.323 122.382 120.300 -0.401 0.000 2.632 197 Y HA 0.001 4.551 4.550 -0.000 0.000 0.329 197 Y C -0.060 175.780 175.900 -0.100 0.000 1.174 197 Y CA -0.537 57.302 58.100 -0.434 0.000 1.469 197 Y CB 0.039 38.232 38.460 -0.445 0.000 1.242 197 Y HN -0.070 nan 8.280 nan 0.000 0.540 198 I N 7.817 128.148 120.570 -0.399 0.000 2.307 198 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 198 I C 0.998 176.703 176.117 -0.687 0.000 1.054 198 I CA -0.083 61.001 61.300 -0.359 0.000 1.218 198 I CB 0.961 38.904 38.000 -0.094 0.000 1.398 198 I HN 0.865 nan 8.210 nan 0.000 0.475 199 A N 7.590 129.994 122.820 -0.694 0.000 2.014 199 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 199 A C 0.572 178.129 177.584 -0.045 0.000 1.163 199 A CA 0.879 52.605 52.037 -0.519 0.000 0.652 199 A CB 0.250 19.161 19.000 -0.147 0.000 0.808 199 A HN 0.758 nan 8.150 nan 0.000 0.449 200 W N -0.411 120.727 121.300 -0.270 0.000 3.275 200 W HA 0.372 5.031 4.660 -0.000 0.000 0.306 200 W C -3.231 173.147 176.519 -0.234 0.000 1.259 200 W CA -1.485 55.705 57.345 -0.259 0.000 1.194 200 W CB 1.181 30.512 29.460 -0.215 0.000 1.375 200 W HN -0.096 nan 8.180 nan 0.000 0.564 201 P HA 0.132 nan 4.420 nan 0.000 0.276 201 P C 0.566 177.174 177.300 -1.155 0.000 1.252 201 P CA -0.236 61.934 63.100 -1.549 0.000 0.802 201 P CB 1.452 32.407 31.700 -1.242 0.000 1.035 202 L N -0.749 119.634 121.223 -1.400 0.000 2.156 202 L HA 0.058 4.397 4.340 -0.000 0.000 0.208 202 L C 1.520 178.052 176.870 -0.563 0.000 1.095 202 L CA 1.854 56.212 54.840 -0.803 0.000 0.770 202 L CB -1.586 39.989 42.059 -0.806 0.000 0.914 202 L HN 0.472 nan 8.230 nan 0.000 0.439 203 Q N -2.001 117.382 119.800 -0.696 0.000 2.873 203 Q HA 0.629 4.969 4.340 -0.000 0.000 0.297 203 Q C 0.077 175.731 176.000 -0.576 0.000 1.064 203 Q CA -0.359 55.153 55.803 -0.486 0.000 0.816 203 Q CB 1.117 29.520 28.738 -0.557 0.000 1.481 203 Q HN 0.144 nan 8.270 nan 0.000 0.488 204 G N 0.168 108.764 108.800 -0.340 0.000 2.484 204 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.235 204 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.235 204 G C 0.115 174.781 174.900 -0.391 0.000 1.282 204 G CA -0.243 44.608 45.100 -0.416 0.000 0.857 204 G HN 0.627 nan 8.290 nan 0.000 0.571 205 W N 0.232 121.373 121.300 -0.264 0.000 2.364 205 W HA -0.119 4.541 4.660 -0.000 0.000 0.281 205 W C 2.367 178.786 176.519 -0.166 0.000 1.219 205 W CA 1.112 58.326 57.345 -0.219 0.000 1.220 205 W CB -0.146 29.203 29.460 -0.186 0.000 1.127 205 W HN 0.719 nan 8.180 nan 0.000 0.556 206 Q N 0.601 120.460 119.800 0.098 0.000 2.444 206 Q HA 0.138 4.478 4.340 -0.000 0.000 0.206 206 Q C 0.793 176.797 176.000 0.007 0.000 0.948 206 Q CA 0.574 56.416 55.803 0.065 0.000 0.946 206 Q CB -0.816 27.974 28.738 0.087 0.000 1.027 206 Q HN -0.004 nan 8.270 nan 0.000 0.513 207 A N 1.181 123.908 122.820 -0.155 0.000 2.386 207 A HA 0.264 4.584 4.320 -0.000 0.000 0.248 207 A C 0.963 178.372 177.584 -0.291 0.000 1.082 207 A CA 0.163 51.948 52.037 -0.419 0.000 0.789 207 A CB 0.435 18.911 19.000 -0.874 0.000 1.025 207 A HN 0.291 nan 8.150 nan 0.000 0.490 208 T N 0.939 115.327 114.554 -0.277 0.000 2.777 208 T HA -0.005 4.344 4.350 -0.000 0.000 0.266 208 T C 0.300 174.760 174.700 -0.399 0.000 1.040 208 T CA 1.560 63.518 62.100 -0.237 0.000 1.141 208 T CB -0.271 68.515 68.868 -0.137 0.000 0.868 208 T HN 0.515 nan 8.240 nan 0.000 0.444 209 F N 0.644 120.113 119.950 -0.801 0.000 2.436 209 F HA 0.557 5.083 4.527 -0.001 0.000 0.340 209 F C 0.953 176.411 175.800 -0.571 0.000 1.113 209 F CA -0.346 57.174 58.000 -0.799 0.000 1.022 209 F CB 1.164 39.406 39.000 -1.262 0.000 1.128 209 F HN 0.296 nan 8.300 nan 0.000 0.466 210 G N 3.316 111.299 108.800 -1.362 0.000 2.143 210 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.248 210 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.248 210 G C 0.287 174.532 174.900 -1.091 0.000 0.991 210 G CA 0.099 44.339 45.100 -1.433 0.000 0.689 210 G HN 1.296 nan 8.290 nan 0.000 0.522 211 G N -1.341 107.116 108.800 -0.571 0.000 2.671 211 G HA2 0.922 4.882 3.960 -0.000 0.000 0.275 211 G HA3 0.922 4.882 3.960 -0.000 0.000 0.275 211 G C 0.801 175.723 174.900 0.037 0.000 1.368 211 G CA 0.578 45.465 45.100 -0.354 0.000 1.044 211 G HN 2.023 nan 8.290 nan 0.000 0.543 212 G N -1.229 107.641 108.800 0.116 0.000 2.781 212 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.683 212 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.683 212 G C 0.246 175.336 174.900 0.317 0.000 1.390 212 G CA 0.315 45.543 45.100 0.214 0.000 0.850 212 G HN 0.524 nan 8.290 nan 0.000 0.557 213 D N 0.259 120.713 120.400 0.090 0.000 2.178 213 D HA 0.026 4.666 4.640 -0.000 0.000 0.202 213 D C 1.054 177.086 176.300 -0.447 0.000 0.974 213 D CA 1.766 55.647 54.000 -0.198 0.000 0.841 213 D CB 0.000 40.466 40.800 -0.558 0.000 0.953 213 D HN 0.564 nan 8.370 nan 0.000 0.478 214 H N -1.258 117.818 119.070 0.011 0.000 2.928 214 H HA 0.355 4.910 4.556 -0.000 0.000 0.371 214 H C -2.170 172.604 175.328 -0.924 0.000 1.186 214 H CA -1.563 54.241 56.048 -0.407 0.000 1.134 214 H CB 1.680 31.304 29.762 -0.230 0.000 1.824 214 H HN -0.114 nan 8.280 nan 0.000 0.554 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 62.291 63.100 -1.349 0.000 0.800 215 P CB 0.000 30.828 31.700 -1.453 0.000 0.726