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 1ymq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKALFFDIDG TLVSFETHRI PSSTIEALEA AHAKGLKIFI ATGRPKAIIN DATA SEQUENCE NLSELQDRNL IDGYITMNGA YCFVGEEVIY KSAIPQEEVK AMAAFCEKKG DATA SEQUENCE VPCIFVEEHN ISVCQPNEMV KKIFYDFLHV NVIPTVSFEE ASNKEVIQMT DATA SEQUENCE PFITEEEEKE VLPSIPTCEI GRWYPAFADV TAKGDTKQKG IDEIIRHFGI DATA SEQUENCE KLEETMSFGD GGNDISMLRH AAIGVAMGQA KEDVKAAADY VTAPIDEDGI DATA SEQUENCE SKAMKHFGII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.681 174.700 -0.031 0.000 1.109 2 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 2 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 3 K N 0.543 120.928 120.400 -0.025 0.000 2.474 3 K HA 0.590 4.907 4.320 -0.004 0.000 0.204 3 K C 0.394 176.963 176.600 -0.053 0.000 1.220 3 K CA -0.119 56.150 56.287 -0.030 0.000 0.966 3 K CB 1.317 33.815 32.500 -0.004 0.000 1.049 3 K HN 0.614 nan 8.250 nan 0.000 0.554 4 A N 1.720 124.520 122.820 -0.033 0.000 2.374 4 A HA 0.659 4.976 4.320 -0.004 0.000 0.305 4 A C -1.128 176.355 177.584 -0.169 0.000 1.053 4 A CA -0.671 51.311 52.037 -0.092 0.000 0.726 4 A CB 0.961 19.990 19.000 0.049 0.000 1.229 4 A HN 0.085 nan 8.150 nan 0.000 0.431 5 L N 1.656 122.676 121.223 -0.338 0.000 2.346 5 L HA 0.648 4.986 4.340 -0.004 0.000 0.276 5 L C -1.386 175.148 176.870 -0.560 0.000 1.006 5 L CA -0.357 54.305 54.840 -0.297 0.000 0.817 5 L CB 1.668 43.607 42.059 -0.200 0.000 1.272 5 L HN 0.677 nan 8.230 nan 0.000 0.421 6 F N 2.392 122.232 119.950 -0.183 0.000 2.477 6 F HA 0.522 5.046 4.527 -0.005 0.000 0.335 6 F C -0.470 175.220 175.800 -0.184 0.000 1.130 6 F CA -0.371 57.588 58.000 -0.068 0.000 0.948 6 F CB 1.421 40.422 39.000 0.002 0.000 1.154 6 F HN 0.136 nan 8.300 nan 0.000 0.439 7 F N 1.458 121.560 119.950 0.253 0.000 2.467 7 F HA 0.307 4.831 4.527 -0.004 0.000 0.336 7 F C 0.214 176.079 175.800 0.108 0.000 1.123 7 F CA -1.096 56.995 58.000 0.153 0.000 0.964 7 F CB 1.323 40.292 39.000 -0.051 0.000 1.136 7 F HN 0.369 nan 8.300 nan 0.000 0.447 8 D N 2.140 122.708 120.400 0.281 0.000 2.357 8 D HA 0.225 4.862 4.640 -0.004 0.000 0.242 8 D C 0.766 177.117 176.300 0.085 0.000 1.153 8 D CA 0.192 54.281 54.000 0.147 0.000 0.918 8 D CB 0.918 41.773 40.800 0.092 0.000 1.181 8 D HN 0.470 nan 8.370 nan 0.000 0.435 9 I N 0.073 120.643 120.570 0.000 0.000 2.731 9 I HA -0.006 4.161 4.170 -0.004 0.000 0.235 9 I C 0.372 176.365 176.117 -0.207 0.000 1.064 9 I CA 0.098 61.354 61.300 -0.073 0.000 1.439 9 I CB -0.151 37.819 38.000 -0.050 0.000 1.255 9 I HN 0.335 nan 8.210 nan 0.000 0.446 10 D N 1.952 122.161 120.400 -0.319 0.000 2.363 10 D HA 0.176 4.814 4.640 -0.004 0.000 0.263 10 D C 0.890 176.785 176.300 -0.674 0.000 1.258 10 D CA 1.112 54.720 54.000 -0.653 0.000 0.907 10 D CB 0.970 41.346 40.800 -0.707 0.000 1.107 10 D HN 0.645 nan 8.370 nan 0.000 0.495 11 G N 2.469 110.847 108.800 -0.703 0.000 2.175 11 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.244 11 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.244 11 G C 1.028 175.875 174.900 -0.087 0.000 0.982 11 G CA 0.618 45.569 45.100 -0.249 0.000 0.641 11 G HN 0.536 nan 8.290 nan 0.000 0.527 12 T N -0.551 113.939 114.554 -0.107 0.000 3.174 12 T HA 0.356 4.703 4.350 -0.004 0.000 0.252 12 T C 2.290 176.966 174.700 -0.040 0.000 0.984 12 T CA 0.916 63.023 62.100 0.011 0.000 1.113 12 T CB 0.097 69.024 68.868 0.099 0.000 1.088 12 T HN 0.137 nan 8.240 nan 0.000 0.442 13 L N 0.882 122.039 121.223 -0.110 0.000 2.200 13 L HA 0.297 4.635 4.340 -0.004 0.000 0.200 13 L C 0.199 176.956 176.870 -0.187 0.000 1.072 13 L CA 0.445 55.171 54.840 -0.189 0.000 0.787 13 L CB 0.272 42.200 42.059 -0.219 0.000 0.957 13 L HN 0.041 nan 8.230 nan 0.000 0.459 14 V N 0.043 119.826 119.914 -0.218 0.000 2.394 14 V HA 0.200 4.318 4.120 -0.004 0.000 0.282 14 V C 0.230 176.130 176.094 -0.323 0.000 1.031 14 V CA -0.541 61.613 62.300 -0.242 0.000 0.881 14 V CB 1.490 33.163 31.823 -0.251 0.000 0.982 14 V HN 0.179 nan 8.190 nan 0.000 0.451 15 S N 3.242 118.796 115.700 -0.243 0.000 2.548 15 S HA 0.305 4.772 4.470 -0.004 0.000 0.277 15 S C 0.736 175.146 174.600 -0.316 0.000 1.315 15 S CA -0.254 57.819 58.200 -0.213 0.000 1.050 15 S CB 0.218 63.352 63.200 -0.111 0.000 0.918 15 S HN 0.462 nan 8.310 nan 0.000 0.497 16 F N 2.601 122.462 119.950 -0.147 0.000 2.259 16 F HA 0.092 4.616 4.527 -0.005 0.000 0.298 16 F C 2.285 177.933 175.800 -0.254 0.000 1.088 16 F CA 0.968 58.883 58.000 -0.142 0.000 1.358 16 F CB -0.198 38.855 39.000 0.088 0.000 1.040 16 F HN 0.701 nan 8.300 nan 0.000 0.505 17 E N -0.765 119.456 120.200 0.035 0.000 2.046 17 E HA -0.149 4.198 4.350 -0.004 0.000 0.190 17 E C 2.075 178.644 176.600 -0.052 0.000 0.982 17 E CA 1.869 58.283 56.400 0.023 0.000 0.800 17 E CB -0.250 29.484 29.700 0.056 0.000 0.756 17 E HN 0.402 nan 8.360 nan 0.000 0.449 18 T N -3.414 111.081 114.554 -0.099 0.000 2.990 18 T HA 0.020 4.368 4.350 -0.004 0.000 0.250 18 T C 0.475 175.187 174.700 0.019 0.000 1.041 18 T CA -0.038 62.053 62.100 -0.016 0.000 1.010 18 T CB 0.174 69.038 68.868 -0.007 0.000 1.003 18 T HN 0.170 nan 8.240 nan 0.000 0.499 19 H N 0.930 119.956 119.070 -0.074 0.000 2.992 19 H HA -0.096 4.458 4.556 -0.003 0.000 0.266 19 H C -0.058 175.200 175.328 -0.116 0.000 1.200 19 H CA 0.923 56.885 56.048 -0.144 0.000 1.135 19 H CB -1.247 28.411 29.762 -0.172 0.000 1.282 19 H HN 0.526 nan 8.280 nan 0.000 0.351 20 R N -0.109 120.364 120.500 -0.044 0.000 2.867 20 R HA 0.599 4.936 4.340 -0.004 0.000 0.268 20 R C 0.316 176.564 176.300 -0.086 0.000 1.014 20 R CA -1.114 54.957 56.100 -0.048 0.000 0.946 20 R CB 2.072 32.356 30.300 -0.026 0.000 1.208 20 R HN -0.031 nan 8.270 nan 0.000 0.477 21 I N 2.878 123.394 120.570 -0.090 0.000 2.342 21 I HA 0.226 4.393 4.170 -0.004 0.000 0.291 21 I C -1.964 174.096 176.117 -0.095 0.000 1.010 21 I CA -2.084 59.147 61.300 -0.116 0.000 1.308 21 I CB 1.262 39.181 38.000 -0.135 0.000 1.400 21 I HN 0.136 nan 8.210 nan 0.000 0.488 22 P HA 0.044 nan 4.420 nan 0.000 0.267 22 P C 0.470 177.725 177.300 -0.075 0.000 1.200 22 P CA 0.192 63.250 63.100 -0.069 0.000 0.772 22 P CB 0.645 32.308 31.700 -0.061 0.000 0.855 23 S N 1.102 116.769 115.700 -0.056 0.000 2.383 23 S HA -0.160 4.307 4.470 -0.004 0.000 0.229 23 S C 1.867 176.430 174.600 -0.061 0.000 1.030 23 S CA 1.825 59.992 58.200 -0.056 0.000 1.002 23 S CB -0.739 62.438 63.200 -0.040 0.000 0.829 23 S HN 0.704 nan 8.310 nan 0.000 0.467 24 S N 0.883 116.552 115.700 -0.052 0.000 2.447 24 S HA -0.073 4.394 4.470 -0.004 0.000 0.233 24 S C 1.738 176.294 174.600 -0.073 0.000 1.006 24 S CA 1.325 59.496 58.200 -0.048 0.000 0.957 24 S CB -0.762 62.421 63.200 -0.028 0.000 0.773 24 S HN 0.431 nan 8.310 nan 0.000 0.507 25 T N 2.949 117.442 114.554 -0.102 0.000 2.812 25 T HA 0.148 4.495 4.350 -0.004 0.000 0.264 25 T C 1.725 176.310 174.700 -0.192 0.000 1.042 25 T CA 1.054 63.056 62.100 -0.164 0.000 1.140 25 T CB -0.271 68.476 68.868 -0.201 0.000 0.870 25 T HN 0.285 nan 8.240 nan 0.000 0.445 26 I N 1.789 122.263 120.570 -0.160 0.000 2.163 26 I HA -0.146 4.021 4.170 -0.004 0.000 0.243 26 I C 2.356 178.399 176.117 -0.124 0.000 1.085 26 I CA 1.589 62.797 61.300 -0.153 0.000 1.347 26 I CB -1.228 36.701 38.000 -0.118 0.000 1.044 26 I HN 0.404 nan 8.210 nan 0.000 0.408 27 E N 0.908 121.052 120.200 -0.092 0.000 2.077 27 E HA -0.158 4.190 4.350 -0.004 0.000 0.193 27 E C 2.357 178.919 176.600 -0.062 0.000 0.989 27 E CA 1.367 57.728 56.400 -0.066 0.000 0.800 27 E CB -0.153 29.519 29.700 -0.047 0.000 0.746 27 E HN 0.508 nan 8.360 nan 0.000 0.452 28 A N 0.751 123.527 122.820 -0.073 0.000 1.898 28 A HA -0.157 4.160 4.320 -0.004 0.000 0.216 28 A C 2.071 179.614 177.584 -0.069 0.000 1.181 28 A CA 1.054 53.058 52.037 -0.056 0.000 0.620 28 A CB -0.394 18.573 19.000 -0.054 0.000 0.819 28 A HN 0.104 nan 8.150 nan 0.000 0.442 29 L N -0.084 121.057 121.223 -0.136 0.000 2.093 29 L HA -0.108 4.229 4.340 -0.004 0.000 0.208 29 L C 2.458 179.285 176.870 -0.072 0.000 1.085 29 L CA 1.572 56.325 54.840 -0.146 0.000 0.755 29 L CB -0.579 41.310 42.059 -0.283 0.000 0.904 29 L HN 0.353 nan 8.230 nan 0.000 0.435 30 E N -0.468 119.687 120.200 -0.075 0.000 2.077 30 E HA -0.179 4.168 4.350 -0.004 0.000 0.193 30 E C 2.269 178.880 176.600 0.019 0.000 0.989 30 E CA 1.323 57.702 56.400 -0.036 0.000 0.800 30 E CB -0.205 29.463 29.700 -0.053 0.000 0.746 30 E HN 0.473 nan 8.360 nan 0.000 0.452 31 A N 1.444 124.262 122.820 -0.003 0.000 1.902 31 A HA -0.067 4.250 4.320 -0.004 0.000 0.217 31 A C 2.409 179.999 177.584 0.010 0.000 1.181 31 A CA 1.946 53.986 52.037 0.005 0.000 0.623 31 A CB -0.503 18.496 19.000 -0.002 0.000 0.818 31 A HN 0.267 nan 8.150 nan 0.000 0.443 32 A N -0.863 121.963 122.820 0.010 0.000 1.898 32 A HA -0.137 4.180 4.320 -0.004 0.000 0.216 32 A C 1.983 179.558 177.584 -0.015 0.000 1.181 32 A CA 2.005 54.044 52.037 0.003 0.000 0.620 32 A CB -0.923 18.088 19.000 0.018 0.000 0.819 32 A HN 0.801 nan 8.150 nan 0.000 0.442 33 H N 0.142 119.163 119.070 -0.081 0.000 2.319 33 H HA -0.054 4.499 4.556 -0.004 0.000 0.299 33 H C 2.082 177.370 175.328 -0.067 0.000 1.092 33 H CA 2.243 58.234 56.048 -0.095 0.000 1.302 33 H CB -0.248 29.452 29.762 -0.104 0.000 1.373 33 H HN 0.380 nan 8.280 nan 0.000 0.497 34 A N 0.662 123.468 122.820 -0.024 0.000 2.019 34 A HA -0.141 4.177 4.320 -0.004 0.000 0.219 34 A C 2.096 179.619 177.584 -0.102 0.000 1.164 34 A CA 1.660 53.663 52.037 -0.057 0.000 0.644 34 A CB -0.302 18.710 19.000 0.020 0.000 0.805 34 A HN 0.536 nan 8.150 nan 0.000 0.449 35 K N -1.529 118.819 120.400 -0.086 0.000 2.487 35 K HA 0.210 4.527 4.320 -0.004 0.000 0.192 35 K C 1.045 177.585 176.600 -0.099 0.000 1.027 35 K CA 0.469 56.713 56.287 -0.072 0.000 1.054 35 K CB -0.024 32.451 32.500 -0.042 0.000 0.824 35 K HN 0.650 nan 8.250 nan 0.000 0.510 36 G N 1.065 109.764 108.800 -0.167 0.000 2.176 36 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.232 36 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.232 36 G C -0.117 174.689 174.900 -0.157 0.000 0.986 36 G CA -0.463 44.537 45.100 -0.167 0.000 0.643 36 G HN 0.076 nan 8.290 nan 0.000 0.522 37 L N 1.393 122.528 121.223 -0.147 0.000 2.426 37 L HA 0.460 4.797 4.340 -0.004 0.000 0.271 37 L C 0.719 177.447 176.870 -0.237 0.000 1.169 37 L CA -0.028 54.724 54.840 -0.146 0.000 0.836 37 L CB 0.653 42.656 42.059 -0.094 0.000 1.112 37 L HN -0.059 nan 8.230 nan 0.000 0.465 38 K N 4.156 124.360 120.400 -0.326 0.000 2.172 38 K HA 0.522 4.840 4.320 -0.004 0.000 0.276 38 K C -0.605 175.502 176.600 -0.821 0.000 1.013 38 K CA -0.189 55.719 56.287 -0.632 0.000 0.913 38 K CB 1.403 33.445 32.500 -0.763 0.000 1.055 38 K HN 0.434 nan 8.250 nan 0.000 0.461 39 I N 3.695 123.687 120.570 -0.963 0.000 2.389 39 I HA 0.341 4.508 4.170 -0.004 0.000 0.288 39 I C -0.717 174.809 176.117 -0.985 0.000 0.999 39 I CA -0.678 60.219 61.300 -0.672 0.000 1.129 39 I CB 0.702 38.532 38.000 -0.283 0.000 1.288 39 I HN 0.338 nan 8.210 nan 0.000 0.444 40 F N 5.955 125.716 119.950 -0.315 0.000 2.532 40 F HA 0.528 5.052 4.527 -0.005 0.000 0.321 40 F C 0.021 175.760 175.800 -0.102 0.000 1.089 40 F CA -0.992 56.826 58.000 -0.303 0.000 0.926 40 F CB 1.729 40.471 39.000 -0.431 0.000 1.168 40 F HN 0.099 nan 8.300 nan 0.000 0.459 41 I N 2.306 122.874 120.570 -0.004 0.000 2.440 41 I HA 0.507 4.674 4.170 -0.004 0.000 0.294 41 I C -0.018 176.209 176.117 0.184 0.000 0.995 41 I CA -0.591 60.743 61.300 0.056 0.000 1.306 41 I CB 1.140 39.077 38.000 -0.105 0.000 1.407 41 I HN 0.678 nan 8.210 nan 0.000 0.501 42 A N 4.557 127.508 122.820 0.219 0.000 2.605 42 A HA 0.577 4.894 4.320 -0.004 0.000 0.293 42 A C -0.256 177.427 177.584 0.166 0.000 1.216 42 A CA -0.436 51.724 52.037 0.204 0.000 0.742 42 A CB 1.059 20.192 19.000 0.220 0.000 1.170 42 A HN 0.677 nan 8.150 nan 0.000 0.443 43 T N 0.257 114.912 114.554 0.170 0.000 2.907 43 T HA 0.569 4.917 4.350 -0.004 0.000 0.292 43 T C 1.233 176.045 174.700 0.187 0.000 1.043 43 T CA 0.424 62.619 62.100 0.158 0.000 1.003 43 T CB 1.502 70.466 68.868 0.161 0.000 1.084 43 T HN 0.861 nan 8.240 nan 0.000 0.483 44 G N 2.010 110.932 108.800 0.204 0.000 2.712 44 G HA2 0.094 4.051 3.960 -0.004 0.000 0.212 44 G HA3 0.094 4.051 3.960 -0.004 0.000 0.212 44 G C 0.620 175.681 174.900 0.269 0.000 1.142 44 G CA -0.055 45.200 45.100 0.259 0.000 0.789 44 G HN 0.639 nan 8.290 nan 0.000 0.535 45 R N 0.836 121.485 120.500 0.248 0.000 2.590 45 R HA 0.236 4.573 4.340 -0.004 0.000 0.274 45 R C -2.526 173.904 176.300 0.216 0.000 1.061 45 R CA -1.360 54.884 56.100 0.241 0.000 1.081 45 R CB 0.337 30.761 30.300 0.206 0.000 0.984 45 R HN 0.062 nan 8.270 nan 0.000 0.448 46 P HA 0.003 nan 4.420 nan 0.000 0.275 46 P C 0.061 177.445 177.300 0.140 0.000 1.228 46 P CA -0.280 62.901 63.100 0.136 0.000 0.786 46 P CB 0.759 32.510 31.700 0.085 0.000 0.927 47 K N 2.813 123.297 120.400 0.140 0.000 2.127 47 K HA -0.263 4.054 4.320 -0.004 0.000 0.208 47 K C 1.609 178.246 176.600 0.062 0.000 1.047 47 K CA 2.082 58.455 56.287 0.144 0.000 0.927 47 K CB -0.681 31.895 32.500 0.127 0.000 0.716 47 K HN 0.436 nan 8.250 nan 0.000 0.450 48 A N 1.579 124.411 122.820 0.021 0.000 2.024 48 A HA -0.124 4.193 4.320 -0.004 0.000 0.220 48 A C 1.954 179.576 177.584 0.063 0.000 1.164 48 A CA 1.684 53.734 52.037 0.021 0.000 0.643 48 A CB -0.655 18.349 19.000 0.007 0.000 0.806 48 A HN 0.640 nan 8.150 nan 0.000 0.451 49 I N -3.885 116.748 120.570 0.104 0.000 3.941 49 I HA 0.397 4.565 4.170 -0.004 0.000 0.335 49 I C -0.189 176.000 176.117 0.120 0.000 1.402 49 I CA -0.348 61.030 61.300 0.131 0.000 1.112 49 I CB 0.203 38.326 38.000 0.205 0.000 1.043 49 I HN -0.009 nan 8.210 nan 0.000 0.395 50 I N 4.721 125.358 120.570 0.112 0.000 2.357 50 I HA 0.041 4.208 4.170 -0.004 0.000 0.300 50 I C 0.527 176.695 176.117 0.084 0.000 1.159 50 I CA 0.083 61.452 61.300 0.114 0.000 1.339 50 I CB -0.131 37.960 38.000 0.153 0.000 1.458 50 I HN 0.468 nan 8.210 nan 0.000 0.577 51 N N 4.413 123.154 118.700 0.068 0.000 2.200 51 N HA -0.035 4.702 4.740 -0.004 0.000 0.224 51 N C 0.266 175.796 175.510 0.032 0.000 1.179 51 N CA -0.237 52.843 53.050 0.049 0.000 0.877 51 N CB -0.011 38.507 38.487 0.052 0.000 1.072 51 N HN 0.498 nan 8.380 nan 0.000 0.519 52 N N 0.231 118.947 118.700 0.026 0.000 2.238 52 N HA 0.143 4.880 4.740 -0.004 0.000 0.235 52 N C 0.130 175.634 175.510 -0.010 0.000 1.209 52 N CA -0.309 52.740 53.050 -0.000 0.000 0.879 52 N CB -0.114 38.357 38.487 -0.026 0.000 1.136 52 N HN 0.186 nan 8.380 nan 0.000 0.517 53 L N 0.511 121.743 121.223 0.016 0.000 2.857 53 L HA 0.219 4.557 4.340 -0.004 0.000 0.249 53 L C 1.687 178.562 176.870 0.009 0.000 1.172 53 L CA 0.065 54.910 54.840 0.010 0.000 0.980 53 L CB 0.142 42.239 42.059 0.064 0.000 1.299 53 L HN 0.166 nan 8.230 nan 0.000 0.535 54 S N -0.467 115.238 115.700 0.007 0.000 2.402 54 S HA -0.237 4.230 4.470 -0.004 0.000 0.233 54 S C 1.505 176.095 174.600 -0.017 0.000 1.030 54 S CA 1.403 59.605 58.200 0.003 0.000 1.003 54 S CB -0.122 63.077 63.200 -0.001 0.000 0.813 54 S HN 0.539 nan 8.310 nan 0.000 0.477 55 E N 1.285 121.464 120.200 -0.035 0.000 2.072 55 E HA -0.017 4.331 4.350 -0.004 0.000 0.191 55 E C 2.142 178.699 176.600 -0.071 0.000 0.985 55 E CA 1.435 57.803 56.400 -0.054 0.000 0.801 55 E CB -0.358 29.303 29.700 -0.066 0.000 0.750 55 E HN 0.537 nan 8.360 nan 0.000 0.452 56 L N 0.715 121.889 121.223 -0.082 0.000 2.072 56 L HA -0.186 4.151 4.340 -0.004 0.000 0.205 56 L C 2.538 179.366 176.870 -0.071 0.000 1.079 56 L CA 1.133 55.908 54.840 -0.109 0.000 0.752 56 L CB -0.449 41.526 42.059 -0.141 0.000 0.906 56 L HN 0.135 nan 8.230 nan 0.000 0.436 57 Q N 0.079 119.871 119.800 -0.015 0.000 2.050 57 Q HA -0.210 4.127 4.340 -0.004 0.000 0.202 57 Q C 1.751 177.751 176.000 0.001 0.000 0.980 57 Q CA 1.607 57.428 55.803 0.030 0.000 0.840 57 Q CB -0.144 28.644 28.738 0.082 0.000 0.898 57 Q HN 0.436 nan 8.270 nan 0.000 0.424 58 D N 0.182 120.573 120.400 -0.014 0.000 2.263 58 D HA -0.111 4.527 4.640 -0.004 0.000 0.208 58 D C 1.202 177.475 176.300 -0.044 0.000 0.971 58 D CA 0.998 54.985 54.000 -0.022 0.000 0.867 58 D CB -0.023 40.763 40.800 -0.024 0.000 0.929 58 D HN 0.154 nan 8.370 nan 0.000 0.492 59 R N 0.056 120.514 120.500 -0.071 0.000 2.334 59 R HA 0.068 4.406 4.340 -0.004 0.000 0.216 59 R C 0.214 176.427 176.300 -0.145 0.000 0.905 59 R CA -0.140 55.895 56.100 -0.109 0.000 1.064 59 R CB 0.014 30.234 30.300 -0.135 0.000 1.046 59 R HN -0.084 nan 8.270 nan 0.000 0.508 60 N N 0.757 119.398 118.700 -0.098 0.000 2.716 60 N HA -0.197 4.540 4.740 -0.004 0.000 0.250 60 N C -0.055 175.343 175.510 -0.186 0.000 1.033 60 N CA 0.392 53.388 53.050 -0.089 0.000 0.727 60 N CB -1.006 37.447 38.487 -0.057 0.000 0.950 60 N HN 0.317 nan 8.380 nan 0.000 0.541 61 L N -0.770 120.325 121.223 -0.213 0.000 2.509 61 L HA 0.234 4.571 4.340 -0.004 0.000 0.222 61 L C 0.729 177.475 176.870 -0.207 0.000 1.123 61 L CA 0.323 54.995 54.840 -0.282 0.000 0.856 61 L CB 0.066 41.967 42.059 -0.264 0.000 0.985 61 L HN 0.264 nan 8.230 nan 0.000 0.456 62 I N 0.203 120.666 120.570 -0.177 0.000 2.315 62 I HA 0.043 4.210 4.170 -0.004 0.000 0.291 62 I C 0.517 176.517 176.117 -0.195 0.000 1.006 62 I CA -0.131 61.015 61.300 -0.257 0.000 1.265 62 I CB 1.310 39.114 38.000 -0.326 0.000 1.387 62 I HN 0.021 nan 8.210 nan 0.000 0.475 63 D N 4.964 125.157 120.400 -0.345 0.000 2.348 63 D HA 0.158 4.795 4.640 -0.004 0.000 0.211 63 D C 0.761 177.128 176.300 0.112 0.000 0.998 63 D CA 0.483 54.357 54.000 -0.210 0.000 0.873 63 D CB 0.885 41.333 40.800 -0.587 0.000 0.925 63 D HN 0.745 nan 8.370 nan 0.000 0.524 64 G N -0.436 108.411 108.800 0.078 0.000 2.489 64 G HA2 0.391 4.348 3.960 -0.004 0.000 0.291 64 G HA3 0.391 4.348 3.960 -0.004 0.000 0.291 64 G C -2.169 172.732 174.900 0.001 0.000 1.487 64 G CA -0.831 44.475 45.100 0.343 0.000 0.795 64 G HN -0.068 nan 8.290 nan 0.000 0.513 65 Y N -0.378 119.805 120.300 -0.196 0.000 2.391 65 Y HA 0.662 5.209 4.550 -0.004 0.000 0.341 65 Y C 0.260 175.975 175.900 -0.308 0.000 0.965 65 Y CA -0.759 57.117 58.100 -0.374 0.000 1.067 65 Y CB 2.385 40.251 38.460 -0.989 0.000 1.199 65 Y HN 0.414 nan 8.280 nan 0.000 0.450 66 I N 3.822 124.439 120.570 0.079 0.000 2.355 66 I HA 0.405 4.572 4.170 -0.004 0.000 0.288 66 I C -0.169 176.056 176.117 0.181 0.000 0.999 66 I CA -0.313 61.057 61.300 0.117 0.000 1.163 66 I CB 1.321 39.403 38.000 0.137 0.000 1.316 66 I HN 0.703 nan 8.210 nan 0.000 0.454 67 T N 2.293 116.990 114.554 0.239 0.000 2.926 67 T HA 0.571 4.919 4.350 -0.004 0.000 0.289 67 T C 0.269 175.139 174.700 0.283 0.000 1.054 67 T CA -0.833 61.441 62.100 0.290 0.000 1.015 67 T CB 1.704 70.803 68.868 0.386 0.000 1.167 67 T HN 0.577 nan 8.240 nan 0.000 0.526 68 M N 1.828 121.576 119.600 0.247 0.000 2.206 68 M HA -0.219 4.258 4.480 -0.004 0.000 0.197 68 M C 0.108 176.531 176.300 0.204 0.000 0.375 68 M CA 0.396 55.827 55.300 0.218 0.000 0.410 68 M CB -1.932 30.791 32.600 0.206 0.000 1.204 68 M HN 0.921 nan 8.290 nan 0.000 0.932 69 N N -0.933 117.883 118.700 0.194 0.000 2.708 69 N HA -0.217 4.521 4.740 -0.004 0.000 0.249 69 N C 0.891 176.488 175.510 0.145 0.000 1.097 69 N CA 1.682 54.829 53.050 0.161 0.000 0.710 69 N CB -1.228 37.351 38.487 0.154 0.000 1.032 69 N HN 1.086 nan 8.380 nan 0.000 0.551 70 G N -1.749 107.154 108.800 0.172 0.000 2.195 70 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.224 70 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.224 70 G C 0.804 175.885 174.900 0.301 0.000 0.990 70 G CA 0.686 45.892 45.100 0.176 0.000 0.639 70 G HN 0.924 nan 8.290 nan 0.000 0.514 71 A N -1.029 121.962 122.820 0.285 0.000 2.238 71 A HA 0.586 4.903 4.320 -0.004 0.000 0.208 71 A C 0.455 178.199 177.584 0.266 0.000 1.177 71 A CA 1.357 53.566 52.037 0.286 0.000 0.804 71 A CB 0.008 19.129 19.000 0.201 0.000 0.823 71 A HN 1.345 nan 8.150 nan 0.000 0.482 72 Y N -0.869 119.538 120.300 0.179 0.000 2.294 72 Y HA 0.415 4.963 4.550 -0.004 0.000 0.329 72 Y C -1.105 174.953 175.900 0.263 0.000 1.135 72 Y CA -1.234 56.969 58.100 0.172 0.000 1.213 72 Y CB 0.845 39.395 38.460 0.149 0.000 1.141 72 Y HN 0.087 nan 8.280 nan 0.000 0.446 73 C N 6.553 125.855 119.300 0.003 0.000 2.455 73 C HA 0.857 5.314 4.460 -0.004 0.000 0.320 73 C C -0.876 174.150 174.990 0.059 0.000 1.226 73 C CA -0.905 58.146 59.018 0.054 0.000 1.569 73 C CB -0.193 27.616 27.740 0.115 0.000 2.200 73 C HN 0.728 nan 8.230 nan 0.000 0.491 74 F N 0.089 120.068 119.950 0.048 0.000 2.668 74 F HA 0.845 5.369 4.527 -0.004 0.000 0.309 74 F C -1.309 174.591 175.800 0.168 0.000 1.117 74 F CA -1.206 56.812 58.000 0.029 0.000 0.951 74 F CB 0.965 39.967 39.000 0.003 0.000 1.323 74 F HN 0.227 nan 8.300 nan 0.000 0.451 75 V N 2.743 122.848 119.914 0.319 0.000 2.443 75 V HA 0.711 4.828 4.120 -0.004 0.000 0.293 75 V C 0.612 176.900 176.094 0.324 0.000 1.021 75 V CA 0.019 62.509 62.300 0.318 0.000 0.848 75 V CB 0.483 32.425 31.823 0.199 0.000 0.998 75 V HN 1.561 nan 8.190 nan 0.000 0.424 76 G N 4.825 113.856 108.800 0.385 0.000 2.591 76 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.298 76 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.298 76 G C 0.590 175.642 174.900 0.253 0.000 1.195 76 G CA 0.694 45.965 45.100 0.285 0.000 0.989 76 G HN 0.645 nan 8.290 nan 0.000 0.551 77 E N 1.631 121.914 120.200 0.138 0.000 2.479 77 E HA 0.096 4.443 4.350 -0.004 0.000 0.193 77 E C 1.035 177.668 176.600 0.055 0.000 1.049 77 E CA 0.330 56.768 56.400 0.064 0.000 0.870 77 E CB 0.443 30.167 29.700 0.040 0.000 0.944 77 E HN 0.607 nan 8.360 nan 0.000 0.492 78 E N 1.756 122.010 120.200 0.090 0.000 2.194 78 E HA 0.165 4.512 4.350 -0.004 0.000 0.284 78 E C -0.692 175.946 176.600 0.063 0.000 1.035 78 E CA -0.310 56.122 56.400 0.053 0.000 0.836 78 E CB 1.046 30.763 29.700 0.027 0.000 1.070 78 E HN -0.231 nan 8.360 nan 0.000 0.401 79 V N 7.623 127.543 119.914 0.011 0.000 2.439 79 V HA 0.019 4.137 4.120 -0.004 0.000 0.271 79 V C 1.225 177.289 176.094 -0.051 0.000 1.040 79 V CA 0.220 62.491 62.300 -0.049 0.000 1.002 79 V CB 0.490 32.223 31.823 -0.149 0.000 1.000 79 V HN 0.729 nan 8.190 nan 0.000 0.477 80 I N 2.564 123.102 120.570 -0.053 0.000 3.645 80 I HA 0.380 4.547 4.170 -0.004 0.000 0.300 80 I C 0.206 176.401 176.117 0.129 0.000 1.260 80 I CA 0.394 61.672 61.300 -0.037 0.000 1.365 80 I CB 0.318 38.138 38.000 -0.301 0.000 1.077 80 I HN 0.516 nan 8.210 nan 0.000 0.439 81 Y N 2.793 123.042 120.300 -0.085 0.000 2.424 81 Y HA 0.505 5.053 4.550 -0.004 0.000 0.323 81 Y C -1.759 174.077 175.900 -0.107 0.000 1.174 81 Y CA -1.496 56.573 58.100 -0.051 0.000 1.060 81 Y CB 1.206 39.663 38.460 -0.004 0.000 1.314 81 Y HN 0.234 nan 8.280 nan 0.000 0.439 82 K N 3.414 123.300 120.400 -0.857 0.000 2.543 82 K HA 0.821 5.138 4.320 -0.004 0.000 0.255 82 K C -1.611 174.637 176.600 -0.586 0.000 0.934 82 K CA -0.635 55.317 56.287 -0.558 0.000 0.810 82 K CB 2.013 34.400 32.500 -0.189 0.000 1.315 82 K HN 0.648 nan 8.250 nan 0.000 0.433 83 S N 1.210 116.701 115.700 -0.348 0.000 2.745 83 S HA 0.940 5.407 4.470 -0.004 0.000 0.306 83 S C -0.803 173.788 174.600 -0.016 0.000 1.137 83 S CA -0.698 57.398 58.200 -0.172 0.000 0.900 83 S CB 1.818 64.984 63.200 -0.056 0.000 1.176 83 S HN 1.033 nan 8.310 nan 0.000 0.520 84 A N 0.290 123.121 122.820 0.019 0.000 2.515 84 A HA 0.741 5.058 4.320 -0.004 0.000 0.298 84 A C -0.735 176.885 177.584 0.060 0.000 1.059 84 A CA -0.933 51.132 52.037 0.047 0.000 0.698 84 A CB 0.749 19.773 19.000 0.041 0.000 1.289 84 A HN 0.824 nan 8.150 nan 0.000 0.404 85 I N 2.011 122.624 120.570 0.073 0.000 2.575 85 I HA 0.219 4.386 4.170 -0.004 0.000 0.285 85 I C -1.974 174.185 176.117 0.068 0.000 1.085 85 I CA -1.642 59.703 61.300 0.075 0.000 1.403 85 I CB 1.070 39.125 38.000 0.092 0.000 1.409 85 I HN 0.381 nan 8.210 nan 0.000 0.557 86 P HA -0.064 nan 4.420 nan 0.000 0.261 86 P C 0.151 177.486 177.300 0.058 0.000 1.183 86 P CA 0.164 63.295 63.100 0.051 0.000 0.761 86 P CB 0.519 32.245 31.700 0.044 0.000 0.785 87 Q N 2.943 122.774 119.800 0.052 0.000 2.152 87 Q HA -0.237 4.100 4.340 -0.004 0.000 0.206 87 Q C 1.476 177.509 176.000 0.056 0.000 0.985 87 Q CA 1.871 57.707 55.803 0.055 0.000 0.863 87 Q CB -0.334 28.428 28.738 0.041 0.000 0.904 87 Q HN 0.521 nan 8.270 nan 0.000 0.422 88 E N -0.488 119.740 120.200 0.046 0.000 2.204 88 E HA -0.178 4.169 4.350 -0.004 0.000 0.194 88 E C 1.699 178.331 176.600 0.052 0.000 0.989 88 E CA 1.025 57.451 56.400 0.044 0.000 0.824 88 E CB 0.045 29.765 29.700 0.033 0.000 0.756 88 E HN 0.505 nan 8.360 nan 0.000 0.477 89 E N 0.063 120.297 120.200 0.057 0.000 2.170 89 E HA -0.080 4.267 4.350 -0.004 0.000 0.191 89 E C 2.160 178.817 176.600 0.095 0.000 0.981 89 E CA 0.412 56.848 56.400 0.059 0.000 0.830 89 E CB 0.295 30.023 29.700 0.046 0.000 0.775 89 E HN 0.053 nan 8.360 nan 0.000 0.470 90 V N 1.925 121.911 119.914 0.119 0.000 2.295 90 V HA -0.245 3.873 4.120 -0.004 0.000 0.246 90 V C 2.225 178.438 176.094 0.198 0.000 1.049 90 V CA 1.512 63.929 62.300 0.195 0.000 1.024 90 V CB -0.355 31.580 31.823 0.186 0.000 0.648 90 V HN 0.138 nan 8.190 nan 0.000 0.447 91 K N 0.391 120.863 120.400 0.120 0.000 2.063 91 K HA -0.111 4.206 4.320 -0.004 0.000 0.208 91 K C 2.299 178.958 176.600 0.098 0.000 1.048 91 K CA 1.685 58.028 56.287 0.093 0.000 0.928 91 K CB -0.892 31.642 32.500 0.057 0.000 0.713 91 K HN 0.481 nan 8.250 nan 0.000 0.442 92 A N 1.138 124.011 122.820 0.088 0.000 1.902 92 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 92 A C 2.241 179.894 177.584 0.116 0.000 1.181 92 A CA 1.960 54.046 52.037 0.080 0.000 0.623 92 A CB -0.406 18.625 19.000 0.051 0.000 0.818 92 A HN 0.295 nan 8.150 nan 0.000 0.443 93 M N 0.286 119.966 119.600 0.134 0.000 2.175 93 M HA 0.028 4.506 4.480 -0.004 0.000 0.264 93 M C 2.087 178.529 176.300 0.237 0.000 1.063 93 M CA 1.636 57.038 55.300 0.169 0.000 1.119 93 M CB -0.687 32.005 32.600 0.152 0.000 1.377 93 M HN 0.357 nan 8.290 nan 0.000 0.415 94 A N -0.113 122.870 122.820 0.273 0.000 1.902 94 A HA 0.042 4.359 4.320 -0.004 0.000 0.217 94 A C 2.399 179.862 177.584 -0.202 0.000 1.181 94 A CA 2.128 54.301 52.037 0.228 0.000 0.623 94 A CB -1.478 17.701 19.000 0.297 0.000 0.818 94 A HN 0.649 nan 8.150 nan 0.000 0.443 95 A N -1.218 121.573 122.820 -0.049 0.000 1.902 95 A HA -0.046 4.271 4.320 -0.004 0.000 0.217 95 A C 2.075 179.604 177.584 -0.092 0.000 1.181 95 A CA 1.640 53.627 52.037 -0.082 0.000 0.623 95 A CB -0.736 18.269 19.000 0.009 0.000 0.818 95 A HN 0.678 nan 8.150 nan 0.000 0.443 96 F N 0.434 120.309 119.950 -0.125 0.000 2.075 96 F HA -0.236 4.288 4.527 -0.005 0.000 0.297 96 F C 2.499 178.214 175.800 -0.143 0.000 1.113 96 F CA 1.866 59.807 58.000 -0.098 0.000 1.218 96 F CB -0.658 38.317 39.000 -0.042 0.000 0.984 96 F HN 0.294 nan 8.300 nan 0.000 0.472 97 C N 0.357 119.612 119.300 -0.075 0.000 2.425 97 C HA -0.167 4.290 4.460 -0.004 0.000 0.277 97 C C 2.727 177.453 174.990 -0.440 0.000 1.280 97 C CA 1.390 60.300 59.018 -0.180 0.000 1.744 97 C CB -1.242 26.534 27.740 0.059 0.000 1.989 97 C HN 0.631 nan 8.230 nan 0.000 0.491 98 E N 1.055 120.781 120.200 -0.791 0.000 2.017 98 E HA -0.214 4.133 4.350 -0.004 0.000 0.193 98 E C 2.140 178.568 176.600 -0.287 0.000 0.997 98 E CA 1.261 57.290 56.400 -0.619 0.000 0.804 98 E CB -0.044 29.306 29.700 -0.583 0.000 0.757 98 E HN 0.567 nan 8.360 nan 0.000 0.448 99 K N 0.254 120.482 120.400 -0.286 0.000 2.044 99 K HA -0.152 4.165 4.320 -0.004 0.000 0.210 99 K C 2.166 178.614 176.600 -0.253 0.000 1.049 99 K CA 1.189 57.338 56.287 -0.230 0.000 0.927 99 K CB -0.077 32.283 32.500 -0.234 0.000 0.713 99 K HN -0.011 nan 8.250 nan 0.000 0.443 100 K N -0.268 119.902 120.400 -0.384 0.000 2.365 100 K HA -0.033 4.285 4.320 -0.004 0.000 0.199 100 K C 0.977 177.479 176.600 -0.163 0.000 1.045 100 K CA 0.895 56.981 56.287 -0.335 0.000 0.962 100 K CB 0.116 32.294 32.500 -0.536 0.000 0.759 100 K HN 0.480 nan 8.250 nan 0.000 0.469 101 G N 1.893 110.624 108.800 -0.115 0.000 2.225 101 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.264 101 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.264 101 G C 0.114 175.031 174.900 0.028 0.000 1.060 101 G CA 0.483 45.571 45.100 -0.019 0.000 0.833 101 G HN 0.231 nan 8.290 nan 0.000 0.498 102 V N -3.346 116.602 119.914 0.056 0.000 2.815 102 V HA 0.946 5.064 4.120 -0.004 0.000 0.314 102 V C -2.050 174.184 176.094 0.233 0.000 1.064 102 V CA -2.974 59.400 62.300 0.123 0.000 0.952 102 V CB 2.222 34.125 31.823 0.133 0.000 1.020 102 V HN 0.049 nan 8.190 nan 0.000 0.439 103 P HA 0.453 nan 4.420 nan 0.000 0.272 103 P C -0.830 176.629 177.300 0.265 0.000 1.240 103 P CA -0.289 62.874 63.100 0.104 0.000 0.791 103 P CB 0.723 32.274 31.700 -0.249 0.000 0.978 104 C N 2.702 122.118 119.300 0.193 0.000 2.871 104 C HA 0.496 4.954 4.460 -0.004 0.000 0.378 104 C C -0.917 174.036 174.990 -0.060 0.000 1.052 104 C CA -0.509 58.590 59.018 0.135 0.000 1.250 104 C CB -0.459 27.414 27.740 0.222 0.000 1.689 104 C HN 0.457 nan 8.230 nan 0.000 0.506 105 I N 4.790 125.275 120.570 -0.142 0.000 2.440 105 I HA 0.473 4.640 4.170 -0.004 0.000 0.294 105 I C -0.702 175.212 176.117 -0.338 0.000 0.995 105 I CA -0.052 61.166 61.300 -0.138 0.000 1.306 105 I CB 1.016 38.946 38.000 -0.117 0.000 1.407 105 I HN 0.485 nan 8.210 nan 0.000 0.501 106 F N 5.049 125.006 119.950 0.012 0.000 2.460 106 F HA 0.439 4.963 4.527 -0.005 0.000 0.341 106 F C -0.254 175.552 175.800 0.011 0.000 1.130 106 F CA -0.782 57.236 58.000 0.029 0.000 0.962 106 F CB 1.637 40.654 39.000 0.028 0.000 1.171 106 F HN -0.024 nan 8.300 nan 0.000 0.436 107 V N 3.320 123.317 119.914 0.138 0.000 2.398 107 V HA 0.432 4.549 4.120 -0.004 0.000 0.286 107 V C -0.132 175.994 176.094 0.054 0.000 1.026 107 V CA -0.849 61.495 62.300 0.074 0.000 0.868 107 V CB 1.376 33.222 31.823 0.038 0.000 0.982 107 V HN 0.720 nan 8.190 nan 0.000 0.443 108 E N 1.990 122.199 120.200 0.015 0.000 2.285 108 E HA 0.325 4.672 4.350 -0.004 0.000 0.254 108 E C 0.720 177.244 176.600 -0.126 0.000 1.011 108 E CA -0.653 55.739 56.400 -0.013 0.000 0.873 108 E CB 1.701 31.411 29.700 0.017 0.000 1.229 108 E HN 0.756 nan 8.360 nan 0.000 0.422 109 E N 0.049 120.151 120.200 -0.163 0.000 2.110 109 E HA -0.197 4.150 4.350 -0.004 0.000 0.193 109 E C 0.583 176.858 176.600 -0.541 0.000 0.988 109 E CA 1.202 57.356 56.400 -0.409 0.000 0.804 109 E CB 0.201 29.732 29.700 -0.281 0.000 0.745 109 E HN 0.407 nan 8.360 nan 0.000 0.458 110 H N -0.940 118.070 119.070 -0.100 0.000 2.575 110 H HA 0.318 4.871 4.556 -0.005 0.000 0.256 110 H C -0.730 174.564 175.328 -0.057 0.000 1.162 110 H CA -0.188 55.811 56.048 -0.081 0.000 0.969 110 H CB 0.317 30.047 29.762 -0.053 0.000 1.796 110 H HN 0.027 nan 8.280 nan 0.000 0.607 111 N N 0.850 119.565 118.700 0.024 0.000 2.745 111 N HA 0.320 5.057 4.740 -0.004 0.000 0.256 111 N C -1.853 173.665 175.510 0.013 0.000 1.268 111 N CA -0.574 52.490 53.050 0.024 0.000 0.887 111 N CB 2.346 40.851 38.487 0.031 0.000 1.575 111 N HN 0.158 nan 8.380 nan 0.000 0.496 112 I N 1.011 121.593 120.570 0.020 0.000 2.656 112 I HA 0.681 4.849 4.170 -0.004 0.000 0.292 112 I C -1.282 174.854 176.117 0.033 0.000 1.144 112 I CA -0.129 61.191 61.300 0.033 0.000 1.038 112 I CB 1.632 39.650 38.000 0.030 0.000 1.244 112 I HN 0.526 nan 8.210 nan 0.000 0.420 113 S N 5.140 120.873 115.700 0.056 0.000 2.627 113 S HA 0.705 5.173 4.470 -0.004 0.000 0.283 113 S C -1.454 173.181 174.600 0.058 0.000 1.127 113 S CA -0.622 57.602 58.200 0.041 0.000 0.863 113 S CB 2.339 65.558 63.200 0.032 0.000 1.121 113 S HN 0.519 nan 8.310 nan 0.000 0.479 114 V N 0.876 120.791 119.914 0.002 0.000 2.709 114 V HA 0.589 4.706 4.120 -0.004 0.000 0.308 114 V C -1.297 174.733 176.094 -0.106 0.000 1.062 114 V CA -0.436 61.841 62.300 -0.037 0.000 0.901 114 V CB 1.102 32.861 31.823 -0.106 0.000 1.003 114 V HN 1.099 nan 8.190 nan 0.000 0.425 115 C N 5.491 124.690 119.300 -0.169 0.000 2.303 115 C HA 0.545 5.002 4.460 -0.004 0.000 0.326 115 C C 0.377 175.143 174.990 -0.374 0.000 1.285 115 C CA -0.413 58.303 59.018 -0.502 0.000 1.675 115 C CB 0.440 27.445 27.740 -1.225 0.000 2.289 115 C HN 1.032 nan 8.230 nan 0.000 0.512 116 Q N 1.065 120.707 119.800 -0.263 0.000 2.452 116 Q HA -0.158 4.179 4.340 -0.004 0.000 0.318 116 Q C -2.206 173.737 176.000 -0.095 0.000 1.386 116 Q CA 0.146 55.899 55.803 -0.083 0.000 0.872 116 Q CB -1.145 27.649 28.738 0.093 0.000 1.151 116 Q HN 0.640 nan 8.270 nan 0.000 0.417 117 P HA -0.006 nan 4.420 nan 0.000 0.269 117 P C -0.343 176.866 177.300 -0.152 0.000 1.209 117 P CA 0.378 63.363 63.100 -0.191 0.000 0.776 117 P CB 0.769 32.381 31.700 -0.147 0.000 0.876 118 N N 0.798 119.374 118.700 -0.207 0.000 3.343 118 N HA 0.151 4.888 4.740 -0.004 0.000 0.330 118 N C 0.708 176.130 175.510 -0.148 0.000 1.560 118 N CA -0.559 52.410 53.050 -0.134 0.000 0.752 118 N CB -0.035 38.391 38.487 -0.101 0.000 1.863 118 N HN 0.093 nan 8.380 nan 0.000 0.636 119 E N -0.413 119.735 120.200 -0.088 0.000 2.153 119 E HA -0.120 4.227 4.350 -0.004 0.000 0.194 119 E C 1.408 177.959 176.600 -0.082 0.000 0.988 119 E CA 0.913 57.272 56.400 -0.069 0.000 0.811 119 E CB -0.356 29.329 29.700 -0.024 0.000 0.746 119 E HN 0.605 nan 8.360 nan 0.000 0.466 120 M N 0.085 119.638 119.600 -0.079 0.000 2.159 120 M HA -0.127 4.350 4.480 -0.004 0.000 0.263 120 M C 2.027 178.266 176.300 -0.102 0.000 1.063 120 M CA 0.999 56.291 55.300 -0.012 0.000 1.110 120 M CB -0.120 32.527 32.600 0.078 0.000 1.374 120 M HN -0.091 nan 8.290 nan 0.000 0.411 121 V N 0.195 119.875 119.914 -0.391 0.000 2.270 121 V HA -0.265 3.852 4.120 -0.004 0.000 0.245 121 V C 2.420 178.159 176.094 -0.593 0.000 1.043 121 V CA 2.118 64.067 62.300 -0.585 0.000 1.014 121 V CB -0.884 30.494 31.823 -0.741 0.000 0.645 121 V HN 0.544 nan 8.190 nan 0.000 0.447 122 K N 0.895 120.950 120.400 -0.575 0.000 2.057 122 K HA -0.261 4.056 4.320 -0.004 0.000 0.207 122 K C 2.261 178.681 176.600 -0.300 0.000 1.049 122 K CA 2.122 57.996 56.287 -0.689 0.000 0.931 122 K CB -0.177 32.232 32.500 -0.151 0.000 0.714 122 K HN 0.531 nan 8.250 nan 0.000 0.440 123 K N 0.881 121.215 120.400 -0.110 0.000 1.973 123 K HA -0.139 4.178 4.320 -0.004 0.000 0.210 123 K C 2.171 178.830 176.600 0.098 0.000 1.045 123 K CA 1.621 57.922 56.287 0.023 0.000 0.937 123 K CB -0.319 32.199 32.500 0.029 0.000 0.721 123 K HN 0.143 nan 8.250 nan 0.000 0.438 124 I N 0.216 120.860 120.570 0.123 0.000 2.099 124 I HA -0.256 3.912 4.170 -0.004 0.000 0.239 124 I C 2.311 178.589 176.117 0.268 0.000 1.066 124 I CA 1.506 62.940 61.300 0.224 0.000 1.324 124 I CB -0.323 37.885 38.000 0.347 0.000 1.037 124 I HN 0.133 nan 8.210 nan 0.000 0.401 125 F N -0.362 119.613 119.950 0.040 0.000 2.293 125 F HA -0.104 4.420 4.527 -0.005 0.000 0.297 125 F C 2.150 178.170 175.800 0.367 0.000 1.089 125 F CA 1.124 59.220 58.000 0.160 0.000 1.377 125 F CB -0.695 38.379 39.000 0.122 0.000 1.051 125 F HN 0.058 nan 8.300 nan 0.000 0.511 126 Y N -0.662 119.801 120.300 0.271 0.000 2.265 126 Y HA -0.041 4.507 4.550 -0.003 0.000 0.290 126 Y C 2.126 178.118 175.900 0.154 0.000 1.137 126 Y CA -0.172 58.045 58.100 0.195 0.000 1.147 126 Y CB -0.518 38.035 38.460 0.155 0.000 1.104 126 Y HN -0.185 nan 8.280 nan 0.000 0.514 127 D N 0.469 121.043 120.400 0.291 0.000 2.149 127 D HA -0.165 4.472 4.640 -0.004 0.000 0.198 127 D C 1.619 177.945 176.300 0.044 0.000 0.990 127 D CA 1.386 55.486 54.000 0.167 0.000 0.839 127 D CB -0.413 40.479 40.800 0.152 0.000 0.948 127 D HN 0.223 nan 8.370 nan 0.000 0.460 128 F N 0.314 120.229 119.950 -0.058 0.000 2.243 128 F HA 0.172 4.696 4.527 -0.005 0.000 0.287 128 F C 1.774 177.458 175.800 -0.193 0.000 1.067 128 F CA 0.687 58.629 58.000 -0.098 0.000 1.304 128 F CB -0.022 39.005 39.000 0.045 0.000 1.087 128 F HN -0.187 nan 8.300 nan 0.000 0.513 129 L N -0.586 120.546 121.223 -0.152 0.000 2.607 129 L HA 0.106 4.443 4.340 -0.004 0.000 0.228 129 L C 0.086 176.935 176.870 -0.035 0.000 1.123 129 L CA 0.067 54.783 54.840 -0.206 0.000 0.890 129 L CB -0.698 41.322 42.059 -0.064 0.000 1.103 129 L HN 0.186 nan 8.230 nan 0.000 0.468 130 H N -0.759 118.314 119.070 0.005 0.000 2.776 130 H HA -0.127 4.427 4.556 -0.004 0.000 0.300 130 H C 0.120 175.486 175.328 0.062 0.000 1.161 130 H CA 0.188 56.251 56.048 0.024 0.000 1.147 130 H CB -2.002 27.727 29.762 -0.056 0.000 1.366 130 H HN 0.037 nan 8.280 nan 0.000 0.397 131 V N 2.032 122.109 119.914 0.271 0.000 2.775 131 V HA 0.009 4.127 4.120 -0.004 0.000 0.299 131 V C 1.364 177.539 176.094 0.136 0.000 1.062 131 V CA -0.347 62.098 62.300 0.242 0.000 1.063 131 V CB 1.183 33.242 31.823 0.394 0.000 0.994 131 V HN 0.535 nan 8.190 nan 0.000 0.483 132 N N 3.316 122.047 118.700 0.052 0.000 2.407 132 N HA -0.007 4.731 4.740 -0.004 0.000 0.250 132 N C -0.288 175.112 175.510 -0.182 0.000 1.236 132 N CA -0.373 52.639 53.050 -0.063 0.000 0.879 132 N CB 0.720 39.189 38.487 -0.029 0.000 1.088 132 N HN 0.326 nan 8.380 nan 0.000 0.450 133 V N 2.540 122.242 119.914 -0.352 0.000 2.584 133 V HA -0.063 4.054 4.120 -0.004 0.000 0.303 133 V C 0.980 176.968 176.094 -0.177 0.000 1.035 133 V CA 0.240 62.250 62.300 -0.483 0.000 1.172 133 V CB -0.395 31.217 31.823 -0.352 0.000 0.896 133 V HN 0.531 nan 8.190 nan 0.000 0.486 134 I N 8.024 128.554 120.570 -0.066 0.000 2.342 134 I HA 0.286 4.454 4.170 -0.004 0.000 0.291 134 I C -1.961 174.150 176.117 -0.010 0.000 1.010 134 I CA -1.799 59.502 61.300 0.003 0.000 1.308 134 I CB 1.292 39.319 38.000 0.044 0.000 1.400 134 I HN 0.473 nan 8.210 nan 0.000 0.488 135 P HA 0.040 nan 4.420 nan 0.000 0.266 135 P C -0.599 176.683 177.300 -0.030 0.000 1.195 135 P CA 0.023 63.107 63.100 -0.027 0.000 0.768 135 P CB 0.370 32.055 31.700 -0.025 0.000 0.838 136 T N 2.133 116.664 114.554 -0.039 0.000 2.882 136 T HA 0.497 4.844 4.350 -0.004 0.000 0.287 136 T C 0.085 174.742 174.700 -0.072 0.000 0.992 136 T CA -0.291 61.773 62.100 -0.060 0.000 1.076 136 T CB 0.504 69.338 68.868 -0.056 0.000 0.961 136 T HN 0.359 nan 8.240 nan 0.000 0.490 137 V N 0.067 119.917 119.914 -0.106 0.000 3.206 137 V HA 0.870 4.987 4.120 -0.004 0.000 0.305 137 V C -0.088 175.901 176.094 -0.175 0.000 1.257 137 V CA -1.267 60.964 62.300 -0.115 0.000 1.057 137 V CB 1.762 33.523 31.823 -0.104 0.000 1.075 137 V HN 0.910 nan 8.190 nan 0.000 0.443 138 S N 0.576 116.191 115.700 -0.142 0.000 2.603 138 S HA 0.466 4.933 4.470 -0.004 0.000 0.268 138 S C 0.590 175.073 174.600 -0.194 0.000 1.317 138 S CA -0.087 58.028 58.200 -0.142 0.000 1.012 138 S CB 0.432 63.603 63.200 -0.048 0.000 0.926 138 S HN 0.719 nan 8.310 nan 0.000 0.539 139 F N 0.946 120.861 119.950 -0.058 0.000 2.126 139 F HA -0.089 4.436 4.527 -0.003 0.000 0.299 139 F C 2.593 178.298 175.800 -0.158 0.000 1.096 139 F CA 1.887 59.827 58.000 -0.101 0.000 1.255 139 F CB -0.372 38.627 39.000 -0.002 0.000 0.997 139 F HN 0.721 nan 8.300 nan 0.000 0.479 140 E N 0.026 120.271 120.200 0.076 0.000 2.038 140 E HA -0.249 4.099 4.350 -0.004 0.000 0.195 140 E C 2.075 178.641 176.600 -0.056 0.000 1.000 140 E CA 1.606 58.012 56.400 0.011 0.000 0.803 140 E CB -0.353 29.357 29.700 0.016 0.000 0.750 140 E HN 0.529 nan 8.360 nan 0.000 0.448 141 E N 0.429 120.581 120.200 -0.079 0.000 2.072 141 E HA -0.159 4.188 4.350 -0.004 0.000 0.191 141 E C 2.126 178.631 176.600 -0.158 0.000 0.985 141 E CA 0.810 57.151 56.400 -0.097 0.000 0.801 141 E CB -0.094 29.555 29.700 -0.085 0.000 0.750 141 E HN 0.226 nan 8.360 nan 0.000 0.452 142 A N 1.300 123.957 122.820 -0.272 0.000 1.933 142 A HA -0.157 4.160 4.320 -0.004 0.000 0.218 142 A C 2.207 179.498 177.584 -0.487 0.000 1.175 142 A CA 1.766 53.541 52.037 -0.436 0.000 0.628 142 A CB -0.425 18.113 19.000 -0.771 0.000 0.814 142 A HN 0.306 nan 8.150 nan 0.000 0.444 143 S N -0.708 114.726 115.700 -0.442 0.000 2.650 143 S HA 0.050 4.517 4.470 -0.004 0.000 0.219 143 S C 0.880 175.426 174.600 -0.089 0.000 0.960 143 S CA 0.456 58.510 58.200 -0.244 0.000 0.925 143 S CB -0.325 62.798 63.200 -0.129 0.000 0.775 143 S HN 0.492 nan 8.310 nan 0.000 0.525 144 N N 1.101 119.749 118.700 -0.088 0.000 2.236 144 N HA 0.209 4.947 4.740 -0.004 0.000 0.196 144 N C -0.226 175.269 175.510 -0.025 0.000 1.114 144 N CA 0.249 53.275 53.050 -0.040 0.000 0.859 144 N CB 0.282 38.747 38.487 -0.036 0.000 0.982 144 N HN 0.342 nan 8.380 nan 0.000 0.493 145 K N 0.855 121.236 120.400 -0.032 0.000 2.139 145 K HA 0.174 4.492 4.320 -0.004 0.000 0.243 145 K C 0.098 176.713 176.600 0.024 0.000 0.983 145 K CA -0.474 55.811 56.287 -0.003 0.000 0.890 145 K CB 1.369 33.866 32.500 -0.006 0.000 1.090 145 K HN 0.051 nan 8.250 nan 0.000 0.445 146 E N 1.744 121.964 120.200 0.034 0.000 2.159 146 E HA 0.095 4.442 4.350 -0.004 0.000 0.272 146 E C -0.960 175.677 176.600 0.063 0.000 1.138 146 E CA -0.217 56.212 56.400 0.047 0.000 0.915 146 E CB 0.409 30.133 29.700 0.040 0.000 1.028 146 E HN 0.106 nan 8.360 nan 0.000 0.423 147 V N 7.271 127.239 119.914 0.091 0.000 2.394 147 V HA 0.140 4.257 4.120 -0.004 0.000 0.282 147 V C 1.203 177.358 176.094 0.102 0.000 1.031 147 V CA -0.322 62.052 62.300 0.124 0.000 0.881 147 V CB 1.360 33.315 31.823 0.221 0.000 0.982 147 V HN 0.770 nan 8.190 nan 0.000 0.451 148 I N 2.655 123.275 120.570 0.082 0.000 2.400 148 I HA 0.074 4.242 4.170 -0.004 0.000 0.248 148 I C 0.980 177.153 176.117 0.093 0.000 1.109 148 I CA 0.924 62.272 61.300 0.080 0.000 1.425 148 I CB 0.258 38.296 38.000 0.064 0.000 1.094 148 I HN 0.653 nan 8.210 nan 0.000 0.425 149 Q N 1.562 121.414 119.800 0.087 0.000 2.340 149 Q HA 0.533 4.870 4.340 -0.004 0.000 0.276 149 Q C -1.459 174.563 176.000 0.037 0.000 1.048 149 Q CA -0.694 55.156 55.803 0.078 0.000 0.832 149 Q CB 2.183 30.977 28.738 0.094 0.000 1.373 149 Q HN 0.152 nan 8.270 nan 0.000 0.409 150 M N 0.990 120.582 119.600 -0.013 0.000 2.465 150 M HA 0.604 5.081 4.480 -0.004 0.000 0.316 150 M C -1.041 175.182 176.300 -0.128 0.000 1.121 150 M CA -0.860 54.331 55.300 -0.181 0.000 0.934 150 M CB 2.303 34.714 32.600 -0.315 0.000 1.692 150 M HN 0.403 nan 8.290 nan 0.000 0.444 151 T N 3.232 117.680 114.554 -0.177 0.000 3.155 151 T HA 0.427 4.775 4.350 -0.004 0.000 0.384 151 T C -2.672 171.982 174.700 -0.077 0.000 1.351 151 T CA -1.066 60.978 62.100 -0.093 0.000 1.198 151 T CB 0.544 69.351 68.868 -0.102 0.000 1.106 151 T HN 0.478 nan 8.240 nan 0.000 0.564 152 P HA 0.291 nan 4.420 nan 0.000 0.280 152 P C -0.683 176.692 177.300 0.124 0.000 1.244 152 P CA -0.566 62.602 63.100 0.114 0.000 0.784 152 P CB 0.740 32.507 31.700 0.112 0.000 0.913 153 F N 4.008 124.024 119.950 0.109 0.000 2.573 153 F HA 0.261 4.786 4.527 -0.003 0.000 0.349 153 F C 1.006 176.892 175.800 0.144 0.000 1.213 153 F CA -0.309 57.787 58.000 0.160 0.000 1.300 153 F CB -0.528 38.534 39.000 0.103 0.000 1.661 153 F HN 0.140 nan 8.300 nan 0.000 0.616 154 I N -1.460 119.222 120.570 0.187 0.000 2.648 154 I HA 0.651 4.819 4.170 -0.004 0.000 0.304 154 I C 0.392 176.549 176.117 0.066 0.000 1.009 154 I CA -0.929 60.467 61.300 0.160 0.000 1.114 154 I CB 1.761 39.876 38.000 0.193 0.000 1.293 154 I HN 0.174 nan 8.210 nan 0.000 0.449 155 T N -0.278 114.307 114.554 0.052 0.000 2.754 155 T HA 0.229 4.577 4.350 -0.004 0.000 0.286 155 T C 0.771 175.455 174.700 -0.026 0.000 0.997 155 T CA -0.240 61.851 62.100 -0.015 0.000 0.982 155 T CB 1.255 70.116 68.868 -0.012 0.000 1.027 155 T HN 0.772 nan 8.240 nan 0.000 0.529 156 E N -0.167 119.996 120.200 -0.062 0.000 2.204 156 E HA -0.163 4.184 4.350 -0.004 0.000 0.195 156 E C 2.001 178.582 176.600 -0.031 0.000 0.990 156 E CA 1.210 57.575 56.400 -0.058 0.000 0.821 156 E CB 0.025 29.681 29.700 -0.074 0.000 0.750 156 E HN 0.880 nan 8.360 nan 0.000 0.477 157 E N 1.057 121.249 120.200 -0.015 0.000 2.076 157 E HA -0.176 4.171 4.350 -0.004 0.000 0.190 157 E C 1.701 178.323 176.600 0.037 0.000 0.979 157 E CA 0.778 57.180 56.400 0.004 0.000 0.807 157 E CB 0.156 29.858 29.700 0.005 0.000 0.761 157 E HN 0.204 nan 8.360 nan 0.000 0.454 158 E N 0.720 120.963 120.200 0.073 0.000 2.077 158 E HA -0.246 4.101 4.350 -0.004 0.000 0.193 158 E C 2.033 178.694 176.600 0.102 0.000 0.989 158 E CA 1.230 57.739 56.400 0.181 0.000 0.800 158 E CB -0.099 29.744 29.700 0.237 0.000 0.746 158 E HN 0.341 nan 8.360 nan 0.000 0.452 159 E N 0.957 121.164 120.200 0.012 0.000 2.086 159 E HA -0.281 4.067 4.350 -0.004 0.000 0.200 159 E C 1.725 178.254 176.600 -0.118 0.000 1.012 159 E CA 1.353 57.703 56.400 -0.084 0.000 0.812 159 E CB 0.170 29.833 29.700 -0.061 0.000 0.743 159 E HN -0.038 nan 8.360 nan 0.000 0.453 160 K N 0.581 120.945 120.400 -0.059 0.000 2.211 160 K HA -0.154 4.163 4.320 -0.004 0.000 0.204 160 K C 1.887 178.450 176.600 -0.061 0.000 1.047 160 K CA 1.185 57.440 56.287 -0.054 0.000 0.935 160 K CB -0.199 32.286 32.500 -0.025 0.000 0.728 160 K HN 0.402 nan 8.250 nan 0.000 0.452 161 E N 0.070 120.244 120.200 -0.043 0.000 2.107 161 E HA -0.096 4.251 4.350 -0.004 0.000 0.191 161 E C 1.844 178.329 176.600 -0.191 0.000 0.982 161 E CA 0.793 57.193 56.400 -0.001 0.000 0.809 161 E CB 0.065 29.916 29.700 0.252 0.000 0.756 161 E HN -0.011 nan 8.360 nan 0.000 0.459 162 V N 1.085 120.654 119.914 -0.576 0.000 3.354 162 V HA -0.044 4.074 4.120 -0.004 0.000 0.258 162 V C 1.896 177.784 176.094 -0.343 0.000 1.159 162 V CA 0.458 62.310 62.300 -0.747 0.000 1.125 162 V CB -0.130 30.754 31.823 -1.565 0.000 0.774 162 V HN 0.235 nan 8.190 nan 0.000 0.464 163 L N 0.731 121.812 121.223 -0.238 0.000 2.034 163 L HA -0.208 4.130 4.340 -0.004 0.000 0.217 163 L C 0.021 176.832 176.870 -0.098 0.000 1.077 163 L CA 2.402 57.160 54.840 -0.137 0.000 0.769 163 L CB -1.959 40.043 42.059 -0.094 0.000 0.890 163 L HN 0.358 nan 8.230 nan 0.000 0.435 164 P HA -0.165 nan 4.420 nan 0.000 0.218 164 P C 1.588 178.862 177.300 -0.043 0.000 1.148 164 P CA 1.796 64.866 63.100 -0.050 0.000 0.822 164 P CB -0.019 31.660 31.700 -0.036 0.000 0.784 165 S N -1.035 114.627 115.700 -0.063 0.000 2.575 165 S HA 0.053 4.521 4.470 -0.004 0.000 0.215 165 S C 1.014 175.596 174.600 -0.031 0.000 0.966 165 S CA -0.186 57.992 58.200 -0.036 0.000 0.911 165 S CB -0.969 62.216 63.200 -0.025 0.000 0.780 165 S HN 0.272 nan 8.310 nan 0.000 0.514 166 I N -1.948 118.593 120.570 -0.049 0.000 2.976 166 I HA 0.459 4.627 4.170 -0.004 0.000 0.328 166 I C -2.108 173.994 176.117 -0.024 0.000 1.396 166 I CA -2.300 58.984 61.300 -0.028 0.000 0.869 166 I CB 1.083 39.060 38.000 -0.038 0.000 2.156 166 I HN -0.150 nan 8.210 nan 0.000 0.595 167 P HA -0.185 nan 4.420 nan 0.000 0.221 167 P C 1.212 178.509 177.300 -0.006 0.000 1.145 167 P CA 1.891 64.983 63.100 -0.013 0.000 0.795 167 P CB 0.062 31.757 31.700 -0.008 0.000 0.775 168 T N -5.122 109.433 114.554 0.003 0.000 3.044 168 T HA 0.184 4.532 4.350 -0.004 0.000 0.260 168 T C 0.755 175.463 174.700 0.013 0.000 1.019 168 T CA -0.352 61.754 62.100 0.009 0.000 0.921 168 T CB -1.028 67.850 68.868 0.016 0.000 1.053 168 T HN -0.048 nan 8.240 nan 0.000 0.533 169 C N 2.852 122.158 119.300 0.011 0.000 2.520 169 C HA 0.543 5.000 4.460 -0.004 0.000 0.376 169 C C 0.698 175.695 174.990 0.013 0.000 1.268 169 C CA -0.854 58.174 59.018 0.018 0.000 2.414 169 C CB 0.591 28.341 27.740 0.016 0.000 2.521 169 C HN 0.481 nan 8.230 nan 0.000 0.618 170 E N 1.359 121.574 120.200 0.025 0.000 2.277 170 E HA 0.556 4.904 4.350 -0.004 0.000 0.274 170 E C -0.665 175.950 176.600 0.025 0.000 1.022 170 E CA -0.032 56.382 56.400 0.023 0.000 0.853 170 E CB 1.184 30.904 29.700 0.034 0.000 1.086 170 E HN 0.481 nan 8.360 nan 0.000 0.397 171 I N 0.734 121.315 120.570 0.018 0.000 2.499 171 I HA 0.424 4.591 4.170 -0.004 0.000 0.288 171 I C 0.129 176.265 176.117 0.031 0.000 1.048 171 I CA -0.864 60.447 61.300 0.017 0.000 1.062 171 I CB 2.261 40.255 38.000 -0.010 0.000 1.238 171 I HN 0.389 nan 8.210 nan 0.000 0.426 172 G N 5.319 114.153 108.800 0.058 0.000 2.590 172 G HA2 0.703 4.660 3.960 -0.004 0.000 0.310 172 G HA3 0.703 4.660 3.960 -0.004 0.000 0.310 172 G C -1.257 173.690 174.900 0.079 0.000 1.347 172 G CA -0.599 44.553 45.100 0.087 0.000 0.963 172 G HN 0.615 nan 8.290 nan 0.000 0.494 173 R N 1.777 122.311 120.500 0.057 0.000 2.564 173 R HA 0.360 4.697 4.340 -0.004 0.000 0.284 173 R C -0.229 176.092 176.300 0.036 0.000 1.031 173 R CA -1.015 55.049 56.100 -0.059 0.000 0.904 173 R CB 1.215 31.440 30.300 -0.126 0.000 1.199 173 R HN 0.769 nan 8.270 nan 0.000 0.443 174 W N 3.379 124.634 121.300 -0.074 0.000 2.592 174 W HA 0.201 4.858 4.660 -0.005 0.000 0.306 174 W C -1.175 175.312 176.519 -0.053 0.000 0.991 174 W CA -0.236 57.091 57.345 -0.030 0.000 1.430 174 W CB 0.282 29.770 29.460 0.046 0.000 1.017 174 W HN 0.299 nan 8.180 nan 0.000 0.557 175 Y N 3.058 122.740 120.300 -1.031 0.000 2.524 175 Y HA 0.441 4.989 4.550 -0.004 0.000 0.344 175 Y C -1.811 173.675 175.900 -0.689 0.000 1.012 175 Y CA -2.681 54.791 58.100 -1.048 0.000 1.068 175 Y CB 2.245 39.579 38.460 -1.876 0.000 1.249 175 Y HN -0.386 nan 8.280 nan 0.000 0.468 176 P HA 0.086 nan 4.420 nan 0.000 0.231 176 P C 0.281 177.335 177.300 -0.411 0.000 1.168 176 P CA 1.453 64.178 63.100 -0.625 0.000 0.779 176 P CB 0.402 31.741 31.700 -0.601 0.000 0.844 177 A N -1.309 121.300 122.820 -0.353 0.000 2.195 177 A HA 0.370 4.687 4.320 -0.004 0.000 0.210 177 A C 0.486 178.112 177.584 0.070 0.000 1.165 177 A CA 0.260 52.312 52.037 0.025 0.000 0.806 177 A CB -0.617 18.585 19.000 0.337 0.000 0.847 177 A HN 0.284 nan 8.150 nan 0.000 0.482 178 F N -4.414 115.396 119.950 -0.233 0.000 2.713 178 F HA 0.789 5.314 4.527 -0.003 0.000 0.311 178 F C -0.696 174.904 175.800 -0.332 0.000 1.141 178 F CA -1.222 56.514 58.000 -0.441 0.000 0.939 178 F CB 0.726 39.075 39.000 -1.086 0.000 1.325 178 F HN 0.133 nan 8.300 nan 0.000 0.453 179 A N 0.780 123.612 122.820 0.019 0.000 2.566 179 A HA 0.725 5.042 4.320 -0.004 0.000 0.292 179 A C -1.998 175.657 177.584 0.118 0.000 1.112 179 A CA -0.763 51.271 52.037 -0.006 0.000 0.707 179 A CB 1.521 20.494 19.000 -0.045 0.000 1.302 179 A HN 0.724 nan 8.150 nan 0.000 0.409 180 D N 0.699 121.177 120.400 0.131 0.000 2.217 180 D HA 0.525 5.162 4.640 -0.004 0.000 0.243 180 D C -0.840 175.511 176.300 0.085 0.000 1.054 180 D CA 0.051 54.134 54.000 0.138 0.000 0.838 180 D CB 1.901 42.826 40.800 0.207 0.000 1.162 180 D HN 0.186 nan 8.370 nan 0.000 0.472 181 V N 2.025 121.973 119.914 0.057 0.000 2.495 181 V HA 0.634 4.752 4.120 -0.004 0.000 0.298 181 V C 0.383 176.513 176.094 0.060 0.000 1.031 181 V CA -0.489 61.837 62.300 0.043 0.000 0.871 181 V CB 1.839 33.672 31.823 0.015 0.000 0.988 181 V HN 0.782 nan 8.190 nan 0.000 0.432 182 T N 1.204 115.797 114.554 0.066 0.000 2.812 182 T HA 0.856 5.203 4.350 -0.004 0.000 0.294 182 T C -0.105 174.639 174.700 0.072 0.000 1.159 182 T CA -0.379 61.770 62.100 0.082 0.000 1.008 182 T CB 1.813 70.743 68.868 0.104 0.000 1.289 182 T HN 1.000 nan 8.240 nan 0.000 0.514 183 A N 0.952 123.822 122.820 0.084 0.000 2.386 183 A HA 0.567 4.884 4.320 -0.004 0.000 0.246 183 A C 0.476 178.101 177.584 0.069 0.000 1.089 183 A CA -0.383 51.700 52.037 0.075 0.000 0.790 183 A CB -0.258 18.792 19.000 0.084 0.000 1.042 183 A HN 0.965 nan 8.150 nan 0.000 0.497 184 K N 0.340 120.773 120.400 0.054 0.000 2.511 184 K HA 0.241 4.558 4.320 -0.004 0.000 0.277 184 K C 1.232 177.856 176.600 0.041 0.000 1.025 184 K CA 1.792 58.102 56.287 0.038 0.000 1.112 184 K CB -0.686 31.833 32.500 0.031 0.000 0.859 184 K HN 1.907 nan 8.250 nan 0.000 0.485 185 G N 3.516 112.327 108.800 0.018 0.000 2.234 185 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.260 185 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.260 185 G C -0.483 174.419 174.900 0.003 0.000 0.987 185 G CA 0.303 45.400 45.100 -0.005 0.000 0.625 185 G HN 0.706 nan 8.290 nan 0.000 0.532 186 D N 2.173 122.607 120.400 0.057 0.000 2.453 186 D HA 0.477 5.114 4.640 -0.004 0.000 0.223 186 D C 0.940 177.280 176.300 0.067 0.000 1.183 186 D CA 1.147 55.204 54.000 0.094 0.000 0.933 186 D CB 0.562 41.466 40.800 0.174 0.000 1.038 186 D HN 0.628 nan 8.370 nan 0.000 0.513 187 T N -2.425 112.141 114.554 0.022 0.000 2.864 187 T HA 0.333 4.680 4.350 -0.004 0.000 0.289 187 T C 1.129 175.825 174.700 -0.006 0.000 1.082 187 T CA -0.882 61.228 62.100 0.017 0.000 1.009 187 T CB 2.043 70.902 68.868 -0.015 0.000 1.234 187 T HN -0.057 nan 8.240 nan 0.000 0.526 188 K N 0.038 120.440 120.400 0.003 0.000 2.211 188 K HA -0.195 4.122 4.320 -0.004 0.000 0.204 188 K C 2.367 178.900 176.600 -0.111 0.000 1.047 188 K CA 1.639 57.912 56.287 -0.023 0.000 0.935 188 K CB -0.170 32.334 32.500 0.007 0.000 0.728 188 K HN 0.733 nan 8.250 nan 0.000 0.452 189 Q N 1.638 121.357 119.800 -0.135 0.000 2.096 189 Q HA -0.260 4.077 4.340 -0.004 0.000 0.204 189 Q C 2.003 177.837 176.000 -0.277 0.000 0.982 189 Q CA 1.815 57.480 55.803 -0.231 0.000 0.850 189 Q CB -0.007 28.526 28.738 -0.340 0.000 0.901 189 Q HN 0.013 nan 8.270 nan 0.000 0.422 190 K N 0.219 120.481 120.400 -0.230 0.000 2.057 190 K HA -0.075 4.242 4.320 -0.004 0.000 0.207 190 K C 1.946 178.419 176.600 -0.213 0.000 1.049 190 K CA 1.891 58.037 56.287 -0.235 0.000 0.931 190 K CB -1.006 31.375 32.500 -0.200 0.000 0.714 190 K HN 0.362 nan 8.250 nan 0.000 0.440 191 G N 0.965 109.682 108.800 -0.139 0.000 2.442 191 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.219 191 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.219 191 G C 1.622 176.420 174.900 -0.170 0.000 1.141 191 G CA 1.119 46.162 45.100 -0.095 0.000 0.763 191 G HN 0.346 nan 8.290 nan 0.000 0.554 192 I N 0.955 121.336 120.570 -0.316 0.000 2.163 192 I HA -0.160 4.007 4.170 -0.004 0.000 0.243 192 I C 2.349 178.337 176.117 -0.214 0.000 1.085 192 I CA 1.350 62.326 61.300 -0.540 0.000 1.347 192 I CB -0.253 37.328 38.000 -0.699 0.000 1.044 192 I HN 0.070 nan 8.210 nan 0.000 0.408 193 D N 0.671 120.997 120.400 -0.124 0.000 2.123 193 D HA -0.179 4.458 4.640 -0.004 0.000 0.196 193 D C 2.154 178.421 176.300 -0.055 0.000 0.992 193 D CA 1.126 55.092 54.000 -0.058 0.000 0.833 193 D CB -0.280 40.478 40.800 -0.070 0.000 0.954 193 D HN 0.309 nan 8.370 nan 0.000 0.455 194 E N 0.371 120.519 120.200 -0.086 0.000 2.051 194 E HA -0.111 4.237 4.350 -0.004 0.000 0.192 194 E C 2.376 179.055 176.600 0.133 0.000 0.991 194 E CA 0.300 56.699 56.400 -0.003 0.000 0.799 194 E CB -0.161 29.510 29.700 -0.049 0.000 0.748 194 E HN 0.297 nan 8.360 nan 0.000 0.449 195 I N 1.773 122.371 120.570 0.046 0.000 2.142 195 I HA -0.238 3.929 4.170 -0.004 0.000 0.240 195 I C 2.700 178.911 176.117 0.157 0.000 1.078 195 I CA 1.023 62.342 61.300 0.032 0.000 1.343 195 I CB -1.077 36.754 38.000 -0.282 0.000 1.046 195 I HN 0.137 nan 8.210 nan 0.000 0.405 196 I N -1.006 119.624 120.570 0.100 0.000 2.493 196 I HA -0.228 3.939 4.170 -0.004 0.000 0.254 196 I C 2.702 178.914 176.117 0.158 0.000 1.160 196 I CA 1.218 62.615 61.300 0.162 0.000 1.445 196 I CB -0.637 37.435 38.000 0.119 0.000 1.086 196 I HN 0.119 nan 8.210 nan 0.000 0.433 197 R N 0.591 121.139 120.500 0.080 0.000 2.091 197 R HA -0.195 4.143 4.340 -0.004 0.000 0.238 197 R C 2.410 178.645 176.300 -0.108 0.000 1.136 197 R CA 1.708 57.789 56.100 -0.031 0.000 0.959 197 R CB -0.435 29.809 30.300 -0.093 0.000 0.856 197 R HN 0.535 nan 8.270 nan 0.000 0.437 198 H N -1.367 117.720 119.070 0.027 0.000 2.457 198 H HA -0.107 4.447 4.556 -0.004 0.000 0.294 198 H C 1.030 176.227 175.328 -0.218 0.000 1.064 198 H CA 1.310 57.293 56.048 -0.109 0.000 1.330 198 H CB 0.123 29.779 29.762 -0.178 0.000 1.395 198 H HN 0.249 nan 8.280 nan 0.000 0.541 199 F N -0.564 119.460 119.950 0.122 0.000 2.695 199 F HA 0.248 4.772 4.527 -0.005 0.000 0.303 199 F C 1.705 177.542 175.800 0.061 0.000 1.091 199 F CA 0.464 58.531 58.000 0.111 0.000 1.300 199 F CB 0.626 39.723 39.000 0.163 0.000 1.071 199 F HN 0.116 nan 8.300 nan 0.000 0.578 200 G N 1.608 110.497 108.800 0.149 0.000 2.179 200 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.257 200 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.257 200 G C 0.201 175.162 174.900 0.101 0.000 1.010 200 G CA -0.015 45.137 45.100 0.087 0.000 0.736 200 G HN 0.343 nan 8.290 nan 0.000 0.513 201 I N 0.233 120.887 120.570 0.141 0.000 2.440 201 I HA 0.333 4.500 4.170 -0.004 0.000 0.294 201 I C 0.497 176.653 176.117 0.065 0.000 0.995 201 I CA -0.845 60.520 61.300 0.109 0.000 1.306 201 I CB 1.119 39.205 38.000 0.144 0.000 1.407 201 I HN -0.160 nan 8.210 nan 0.000 0.501 202 K N 4.232 124.653 120.400 0.034 0.000 2.098 202 K HA 0.211 4.529 4.320 -0.004 0.000 0.261 202 K C 0.591 177.181 176.600 -0.016 0.000 0.987 202 K CA -0.658 55.631 56.287 0.004 0.000 0.916 202 K CB 1.325 33.820 32.500 -0.008 0.000 1.039 202 K HN 0.394 nan 8.250 nan 0.000 0.455 203 L N 2.552 123.742 121.223 -0.054 0.000 2.079 203 L HA -0.176 4.161 4.340 -0.004 0.000 0.210 203 L C 1.906 178.706 176.870 -0.118 0.000 1.081 203 L CA 1.831 56.599 54.840 -0.120 0.000 0.752 203 L CB -0.369 41.571 42.059 -0.199 0.000 0.896 203 L HN 0.724 nan 8.230 nan 0.000 0.433 204 E N -0.568 119.580 120.200 -0.088 0.000 2.515 204 E HA -0.221 4.126 4.350 -0.004 0.000 0.201 204 E C 0.831 177.390 176.600 -0.069 0.000 1.071 204 E CA 0.963 57.313 56.400 -0.083 0.000 0.880 204 E CB -0.334 29.328 29.700 -0.062 0.000 0.828 204 E HN 0.673 nan 8.360 nan 0.000 0.540 205 E N 1.212 121.385 120.200 -0.046 0.000 2.499 205 E HA 0.058 4.405 4.350 -0.004 0.000 0.199 205 E C -0.129 176.465 176.600 -0.009 0.000 1.016 205 E CA 0.017 56.400 56.400 -0.028 0.000 0.933 205 E CB 0.774 30.473 29.700 -0.003 0.000 1.050 205 E HN 0.299 nan 8.360 nan 0.000 0.462 206 T N -1.428 113.118 114.554 -0.014 0.000 2.925 206 T HA 0.645 4.992 4.350 -0.004 0.000 0.285 206 T C -0.258 174.417 174.700 -0.042 0.000 1.021 206 T CA -0.833 61.305 62.100 0.063 0.000 1.042 206 T CB 2.077 71.012 68.868 0.112 0.000 1.037 206 T HN -0.023 nan 8.240 nan 0.000 0.481 207 M N 2.712 122.312 119.600 0.000 0.000 2.324 207 M HA 0.505 4.982 4.480 -0.004 0.000 0.288 207 M C -1.185 175.022 176.300 -0.156 0.000 1.097 207 M CA -0.474 54.701 55.300 -0.210 0.000 0.928 207 M CB 2.102 34.518 32.600 -0.307 0.000 1.648 207 M HN 1.032 nan 8.290 nan 0.000 0.460 208 S N 2.813 118.309 115.700 -0.339 0.000 2.600 208 S HA 0.883 5.350 4.470 -0.004 0.000 0.300 208 S C -1.231 173.077 174.600 -0.486 0.000 1.087 208 S CA -0.626 57.457 58.200 -0.195 0.000 0.965 208 S CB 1.590 64.743 63.200 -0.079 0.000 1.089 208 S HN 0.524 nan 8.310 nan 0.000 0.496 209 F N -0.064 119.831 119.950 -0.092 0.000 2.561 209 F HA 0.830 5.355 4.527 -0.004 0.000 0.313 209 F C 0.623 176.457 175.800 0.057 0.000 1.126 209 F CA -0.286 57.716 58.000 0.003 0.000 0.918 209 F CB 2.434 41.465 39.000 0.052 0.000 1.199 209 F HN 1.120 nan 8.300 nan 0.000 0.444 210 G N 1.112 110.041 108.800 0.213 0.000 2.677 210 G HA2 0.453 4.410 3.960 -0.004 0.000 0.291 210 G HA3 0.453 4.410 3.960 -0.004 0.000 0.291 210 G C -1.246 173.725 174.900 0.118 0.000 1.435 210 G CA -0.743 44.445 45.100 0.146 0.000 0.826 210 G HN 0.572 nan 8.290 nan 0.000 0.491 211 D N -0.953 119.502 120.400 0.091 0.000 2.520 211 D HA 0.251 4.889 4.640 -0.004 0.000 0.223 211 D C 0.802 177.167 176.300 0.107 0.000 1.186 211 D CA 0.483 54.540 54.000 0.095 0.000 0.821 211 D CB 1.039 41.901 40.800 0.102 0.000 1.072 211 D HN 0.768 nan 8.370 nan 0.000 0.518 212 G N -0.599 108.264 108.800 0.105 0.000 2.630 212 G HA2 0.470 4.428 3.960 -0.004 0.000 0.296 212 G HA3 0.470 4.428 3.960 -0.004 0.000 0.296 212 G C 0.878 175.875 174.900 0.161 0.000 1.285 212 G CA -0.343 44.861 45.100 0.173 0.000 0.958 212 G HN -0.011 nan 8.290 nan 0.000 0.479 213 G N 0.552 109.466 108.800 0.191 0.000 2.442 213 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.219 213 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.219 213 G C 1.384 176.357 174.900 0.122 0.000 1.141 213 G CA 1.326 46.502 45.100 0.125 0.000 0.763 213 G HN 0.718 nan 8.290 nan 0.000 0.554 214 N N 0.792 119.600 118.700 0.180 0.000 2.575 214 N HA -0.014 4.723 4.740 -0.004 0.000 0.192 214 N C 0.428 176.003 175.510 0.109 0.000 1.200 214 N CA 0.890 54.032 53.050 0.154 0.000 0.897 214 N CB -0.011 38.613 38.487 0.228 0.000 0.990 214 N HN 0.196 nan 8.380 nan 0.000 0.449 215 D N 0.195 120.651 120.400 0.093 0.000 2.407 215 D HA 0.206 4.844 4.640 -0.004 0.000 0.208 215 D C 1.810 178.135 176.300 0.040 0.000 1.083 215 D CA -0.220 53.819 54.000 0.065 0.000 0.844 215 D CB 0.489 41.331 40.800 0.070 0.000 0.967 215 D HN 0.265 nan 8.370 nan 0.000 0.506 216 I N 1.615 122.210 120.570 0.041 0.000 2.208 216 I HA -0.298 3.870 4.170 -0.004 0.000 0.245 216 I C 2.522 178.644 176.117 0.008 0.000 1.097 216 I CA 1.300 62.614 61.300 0.024 0.000 1.363 216 I CB -0.173 37.842 38.000 0.024 0.000 1.051 216 I HN -0.000 nan 8.210 nan 0.000 0.413 217 S N 1.689 117.390 115.700 0.002 0.000 2.382 217 S HA -0.245 4.222 4.470 -0.004 0.000 0.228 217 S C 2.051 176.643 174.600 -0.014 0.000 1.027 217 S CA 1.445 59.635 58.200 -0.018 0.000 0.991 217 S CB -0.684 62.488 63.200 -0.046 0.000 0.823 217 S HN 0.621 nan 8.310 nan 0.000 0.469 218 M N 0.251 119.839 119.600 -0.020 0.000 2.419 218 M HA 0.298 4.775 4.480 -0.004 0.000 0.264 218 M C 1.887 178.164 176.300 -0.039 0.000 1.082 218 M CA 0.984 56.262 55.300 -0.037 0.000 1.119 218 M CB -0.586 31.966 32.600 -0.079 0.000 1.398 218 M HN 0.165 nan 8.290 nan 0.000 0.453 219 L N 0.453 121.660 121.223 -0.026 0.000 2.056 219 L HA -0.059 4.278 4.340 -0.004 0.000 0.207 219 L C 2.832 179.678 176.870 -0.040 0.000 1.078 219 L CA 1.355 56.170 54.840 -0.043 0.000 0.749 219 L CB -0.521 41.526 42.059 -0.019 0.000 0.901 219 L HN 0.367 nan 8.230 nan 0.000 0.433 220 R N -1.266 119.227 120.500 -0.011 0.000 2.075 220 R HA -0.174 4.163 4.340 -0.004 0.000 0.232 220 R C 2.310 178.619 176.300 0.014 0.000 1.126 220 R CA 1.250 57.350 56.100 -0.001 0.000 0.963 220 R CB -0.366 29.942 30.300 0.012 0.000 0.858 220 R HN 0.318 nan 8.270 nan 0.000 0.435 221 H N 0.608 119.622 119.070 -0.094 0.000 2.395 221 H HA 0.190 4.743 4.556 -0.004 0.000 0.299 221 H C 0.195 175.446 175.328 -0.129 0.000 1.070 221 H CA 0.717 56.699 56.048 -0.111 0.000 1.356 221 H CB -0.127 29.556 29.762 -0.132 0.000 1.401 221 H HN 0.201 nan 8.280 nan 0.000 0.524 222 A N 0.067 122.782 122.820 -0.175 0.000 2.425 222 A HA 0.427 4.744 4.320 -0.004 0.000 0.242 222 A C 1.840 179.296 177.584 -0.215 0.000 1.077 222 A CA 0.315 52.210 52.037 -0.236 0.000 0.781 222 A CB -0.284 18.606 19.000 -0.184 0.000 1.020 222 A HN 0.622 nan 8.150 nan 0.000 0.494 223 A N 1.474 124.171 122.820 -0.205 0.000 1.940 223 A HA 0.098 4.415 4.320 -0.004 0.000 0.219 223 A C 0.796 178.266 177.584 -0.189 0.000 1.176 223 A CA 1.362 53.294 52.037 -0.176 0.000 0.631 223 A CB -0.357 18.552 19.000 -0.152 0.000 0.814 223 A HN 0.718 nan 8.150 nan 0.000 0.446 224 I N -0.833 119.585 120.570 -0.253 0.000 2.468 224 I HA 0.443 4.610 4.170 -0.004 0.000 0.285 224 I C 0.079 175.992 176.117 -0.341 0.000 1.039 224 I CA -0.526 60.574 61.300 -0.334 0.000 1.074 224 I CB 1.994 39.628 38.000 -0.609 0.000 1.228 224 I HN 0.142 nan 8.210 nan 0.000 0.436 225 G N 5.655 114.319 108.800 -0.226 0.000 2.343 225 G HA2 0.609 4.566 3.960 -0.004 0.000 0.319 225 G HA3 0.609 4.566 3.960 -0.004 0.000 0.319 225 G C -0.887 173.927 174.900 -0.144 0.000 1.126 225 G CA -0.344 44.634 45.100 -0.203 0.000 0.889 225 G HN 0.307 nan 8.290 nan 0.000 0.457 226 V N 1.717 121.495 119.914 -0.226 0.000 2.409 226 V HA 0.677 4.795 4.120 -0.004 0.000 0.291 226 V C 0.466 176.585 176.094 0.040 0.000 1.020 226 V CA -0.840 61.435 62.300 -0.041 0.000 0.848 226 V CB 1.163 32.887 31.823 -0.165 0.000 0.990 226 V HN 1.039 nan 8.190 nan 0.000 0.430 227 A N 6.559 129.422 122.820 0.070 0.000 2.301 227 A HA 0.830 5.147 4.320 -0.004 0.000 0.312 227 A C 0.007 177.645 177.584 0.091 0.000 1.182 227 A CA -0.685 51.394 52.037 0.069 0.000 0.826 227 A CB 0.687 19.703 19.000 0.027 0.000 1.134 227 A HN 0.698 nan 8.150 nan 0.000 0.501 228 M N 1.911 121.579 119.600 0.113 0.000 2.248 228 M HA 0.118 4.596 4.480 -0.004 0.000 0.337 228 M C 1.631 177.965 176.300 0.057 0.000 1.121 228 M CA 0.126 55.491 55.300 0.109 0.000 1.155 228 M CB 0.023 32.691 32.600 0.114 0.000 1.514 228 M HN 0.875 nan 8.290 nan 0.000 0.452 229 G N 1.562 110.388 108.800 0.042 0.000 2.470 229 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.220 229 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.220 229 G C 0.987 175.899 174.900 0.019 0.000 1.121 229 G CA 0.437 45.543 45.100 0.010 0.000 0.766 229 G HN 0.770 nan 8.290 nan 0.000 0.553 230 Q N 0.435 120.261 119.800 0.043 0.000 2.247 230 Q HA 0.481 4.818 4.340 -0.004 0.000 0.204 230 Q C 0.752 176.786 176.000 0.057 0.000 0.872 230 Q CA 0.233 56.065 55.803 0.048 0.000 0.951 230 Q CB -0.092 28.684 28.738 0.065 0.000 1.099 230 Q HN 0.244 nan 8.270 nan 0.000 0.501 231 A N 1.973 124.826 122.820 0.056 0.000 2.366 231 A HA 0.367 4.684 4.320 -0.004 0.000 0.249 231 A C 0.163 177.771 177.584 0.041 0.000 1.084 231 A CA -0.446 51.628 52.037 0.063 0.000 0.794 231 A CB 0.486 19.523 19.000 0.062 0.000 1.034 231 A HN 0.135 nan 8.150 nan 0.000 0.491 232 K N 0.856 121.282 120.400 0.044 0.000 2.230 232 K HA 0.055 4.373 4.320 -0.004 0.000 0.253 232 K C 1.003 177.612 176.600 0.015 0.000 1.008 232 K CA -0.024 56.277 56.287 0.023 0.000 0.910 232 K CB 0.291 32.804 32.500 0.021 0.000 0.994 232 K HN 0.814 nan 8.250 nan 0.000 0.495 233 E N 0.977 121.180 120.200 0.004 0.000 2.153 233 E HA -0.196 4.151 4.350 -0.004 0.000 0.194 233 E C 1.050 177.651 176.600 0.001 0.000 0.988 233 E CA 1.369 57.768 56.400 -0.001 0.000 0.811 233 E CB 0.163 29.859 29.700 -0.007 0.000 0.746 233 E HN 0.538 nan 8.360 nan 0.000 0.466 234 D N -0.038 120.365 120.400 0.005 0.000 2.224 234 D HA -0.110 4.528 4.640 -0.004 0.000 0.205 234 D C 1.898 178.205 176.300 0.013 0.000 0.965 234 D CA 0.546 54.549 54.000 0.006 0.000 0.852 234 D CB -0.379 40.423 40.800 0.004 0.000 0.947 234 D HN 0.061 nan 8.370 nan 0.000 0.494 235 V N 0.859 120.786 119.914 0.022 0.000 2.323 235 V HA -0.192 3.926 4.120 -0.004 0.000 0.244 235 V C 2.521 178.626 176.094 0.018 0.000 1.041 235 V CA 1.685 64.003 62.300 0.030 0.000 1.025 235 V CB -0.511 31.341 31.823 0.049 0.000 0.656 235 V HN 0.156 nan 8.190 nan 0.000 0.451 236 K N 0.562 120.968 120.400 0.010 0.000 2.103 236 K HA -0.130 4.187 4.320 -0.004 0.000 0.207 236 K C 2.209 178.805 176.600 -0.007 0.000 1.048 236 K CA 1.486 57.770 56.287 -0.005 0.000 0.930 236 K CB -0.392 32.097 32.500 -0.017 0.000 0.716 236 K HN 0.475 nan 8.250 nan 0.000 0.444 237 A N 1.250 124.068 122.820 -0.003 0.000 2.015 237 A HA -0.005 4.312 4.320 -0.004 0.000 0.219 237 A C 2.207 179.791 177.584 -0.000 0.000 1.163 237 A CA 1.487 53.522 52.037 -0.003 0.000 0.646 237 A CB -0.352 18.646 19.000 -0.003 0.000 0.806 237 A HN 0.312 nan 8.150 nan 0.000 0.448 238 A N -0.842 121.980 122.820 0.002 0.000 2.169 238 A HA 0.586 4.903 4.320 -0.004 0.000 0.212 238 A C 1.284 178.867 177.584 -0.002 0.000 1.153 238 A CA 0.792 52.830 52.037 0.002 0.000 0.756 238 A CB -0.529 18.474 19.000 0.005 0.000 0.813 238 A HN 0.840 nan 8.150 nan 0.000 0.471 239 A N -0.363 122.458 122.820 0.001 0.000 2.279 239 A HA 0.503 4.820 4.320 -0.004 0.000 0.303 239 A C 0.255 177.854 177.584 0.025 0.000 1.108 239 A CA -0.303 51.737 52.037 0.005 0.000 0.830 239 A CB 0.512 19.519 19.000 0.011 0.000 1.106 239 A HN 0.239 nan 8.150 nan 0.000 0.493 240 D N -1.083 119.345 120.400 0.046 0.000 2.333 240 D HA 0.082 4.719 4.640 -0.004 0.000 0.208 240 D C -0.806 175.632 176.300 0.231 0.000 0.984 240 D CA 1.556 55.617 54.000 0.101 0.000 0.873 240 D CB 0.265 41.105 40.800 0.067 0.000 0.935 240 D HN 0.492 nan 8.370 nan 0.000 0.521 241 Y N 0.317 120.658 120.300 0.069 0.000 2.480 241 Y HA 0.294 4.842 4.550 -0.005 0.000 0.329 241 Y C -1.737 174.188 175.900 0.043 0.000 1.127 241 Y CA -0.883 57.272 58.100 0.091 0.000 1.037 241 Y CB 1.459 40.100 38.460 0.301 0.000 1.320 241 Y HN -0.393 nan 8.280 nan 0.000 0.446 242 V N 5.743 125.268 119.914 -0.648 0.000 2.357 242 V HA 0.433 4.550 4.120 -0.004 0.000 0.284 242 V C 0.188 175.873 176.094 -0.682 0.000 1.018 242 V CA -0.406 61.631 62.300 -0.437 0.000 0.841 242 V CB 1.223 32.886 31.823 -0.266 0.000 0.991 242 V HN 0.919 nan 8.190 nan 0.000 0.437 243 T N 3.557 117.961 114.554 -0.250 0.000 2.880 243 T HA 0.738 5.085 4.350 -0.004 0.000 0.279 243 T C 0.527 175.214 174.700 -0.023 0.000 0.990 243 T CA 0.304 62.374 62.100 -0.050 0.000 0.938 243 T CB 1.420 70.463 68.868 0.292 0.000 1.206 243 T HN 0.948 nan 8.240 nan 0.000 0.573 244 A N 1.681 124.522 122.820 0.034 0.000 2.327 244 A HA 0.558 4.875 4.320 -0.004 0.000 0.255 244 A C -2.337 175.271 177.584 0.041 0.000 1.099 244 A CA -1.118 50.933 52.037 0.023 0.000 0.801 244 A CB -0.825 18.196 19.000 0.034 0.000 1.062 244 A HN 0.644 nan 8.150 nan 0.000 0.496 245 P HA 0.012 nan 4.420 nan 0.000 0.268 245 P C 1.126 178.453 177.300 0.045 0.000 1.208 245 P CA -0.064 63.061 63.100 0.040 0.000 0.777 245 P CB 0.385 32.104 31.700 0.032 0.000 0.875 246 I N 1.600 122.199 120.570 0.047 0.000 2.151 246 I HA -0.280 3.887 4.170 -0.004 0.000 0.243 246 I C 0.786 176.910 176.117 0.011 0.000 1.080 246 I CA 1.918 63.235 61.300 0.029 0.000 1.339 246 I CB 0.013 38.020 38.000 0.013 0.000 1.039 246 I HN 0.264 nan 8.210 nan 0.000 0.409 247 D N 1.190 121.598 120.400 0.014 0.000 2.323 247 D HA -0.001 4.637 4.640 -0.004 0.000 0.239 247 D C 0.333 176.640 176.300 0.011 0.000 1.129 247 D CA 0.525 54.529 54.000 0.007 0.000 0.865 247 D CB 0.047 40.852 40.800 0.009 0.000 0.913 247 D HN 0.582 nan 8.370 nan 0.000 0.517 248 E N 0.856 121.066 120.200 0.017 0.000 2.989 248 E HA 0.049 4.396 4.350 -0.004 0.000 0.207 248 E C -0.628 175.986 176.600 0.024 0.000 0.989 248 E CA -0.279 56.132 56.400 0.019 0.000 1.186 248 E CB 0.542 30.254 29.700 0.020 0.000 1.141 248 E HN -0.010 nan 8.360 nan 0.000 0.454 249 D N -0.055 120.356 120.400 0.018 0.000 2.772 249 D HA -0.177 4.460 4.640 -0.004 0.000 0.233 249 D C 1.177 177.507 176.300 0.050 0.000 1.143 249 D CA 0.908 54.921 54.000 0.021 0.000 0.700 249 D CB -1.415 39.397 40.800 0.020 0.000 1.076 249 D HN 0.605 nan 8.370 nan 0.000 0.430 250 G N 0.193 109.030 108.800 0.062 0.000 2.442 250 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.219 250 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.219 250 G C 1.642 176.641 174.900 0.165 0.000 1.141 250 G CA 0.623 45.790 45.100 0.112 0.000 0.763 250 G HN 0.379 nan 8.290 nan 0.000 0.554 251 I N 2.182 122.818 120.570 0.110 0.000 2.163 251 I HA -0.147 4.020 4.170 -0.004 0.000 0.240 251 I C 3.201 179.381 176.117 0.106 0.000 1.081 251 I CA 1.790 63.151 61.300 0.102 0.000 1.353 251 I CB -1.324 36.637 38.000 -0.066 0.000 1.054 251 I HN 0.349 nan 8.210 nan 0.000 0.407 252 S N 1.098 116.827 115.700 0.049 0.000 2.368 252 S HA -0.204 4.263 4.470 -0.004 0.000 0.225 252 S C 1.963 176.622 174.600 0.099 0.000 1.030 252 S CA 0.996 59.228 58.200 0.052 0.000 0.999 252 S CB -0.562 62.648 63.200 0.017 0.000 0.844 252 S HN 0.379 nan 8.310 nan 0.000 0.459 253 K N 1.809 122.275 120.400 0.110 0.000 2.063 253 K HA 0.023 4.340 4.320 -0.004 0.000 0.208 253 K C 2.549 179.259 176.600 0.184 0.000 1.048 253 K CA 1.298 57.662 56.287 0.128 0.000 0.928 253 K CB -0.572 32.001 32.500 0.121 0.000 0.713 253 K HN 0.502 nan 8.250 nan 0.000 0.442 254 A N 1.080 124.068 122.820 0.279 0.000 1.898 254 A HA -0.145 4.173 4.320 -0.004 0.000 0.216 254 A C 2.119 179.915 177.584 0.353 0.000 1.181 254 A CA 1.436 53.687 52.037 0.358 0.000 0.620 254 A CB -0.433 18.946 19.000 0.632 0.000 0.819 254 A HN 0.179 nan 8.150 nan 0.000 0.442 255 M N -0.690 119.123 119.600 0.355 0.000 2.159 255 M HA -0.161 4.316 4.480 -0.004 0.000 0.263 255 M C 2.078 178.485 176.300 0.178 0.000 1.063 255 M CA 1.606 57.093 55.300 0.312 0.000 1.110 255 M CB -0.275 32.461 32.600 0.226 0.000 1.374 255 M HN 0.324 nan 8.290 nan 0.000 0.411 256 K N -0.935 119.533 120.400 0.112 0.000 2.057 256 K HA -0.193 4.125 4.320 -0.004 0.000 0.206 256 K C 1.919 178.501 176.600 -0.030 0.000 1.050 256 K CA 1.517 57.830 56.287 0.043 0.000 0.935 256 K CB -0.389 32.136 32.500 0.041 0.000 0.715 256 K HN 0.345 nan 8.250 nan 0.000 0.439 257 H N 0.062 119.038 119.070 -0.157 0.000 2.352 257 H HA -0.119 4.434 4.556 -0.004 0.000 0.299 257 H C 1.316 176.346 175.328 -0.496 0.000 1.097 257 H CA 1.808 57.630 56.048 -0.378 0.000 1.311 257 H CB -0.159 29.223 29.762 -0.633 0.000 1.377 257 H HN 0.129 nan 8.280 nan 0.000 0.504 258 F N -0.415 119.394 119.950 -0.235 0.000 2.811 258 F HA 0.183 4.708 4.527 -0.005 0.000 0.301 258 F C 1.920 177.623 175.800 -0.162 0.000 1.151 258 F CA 0.477 58.331 58.000 -0.245 0.000 1.412 258 F CB 0.396 39.329 39.000 -0.112 0.000 1.113 258 F HN 0.446 nan 8.300 nan 0.000 0.579 259 G N 0.780 109.573 108.800 -0.012 0.000 2.147 259 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.244 259 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.244 259 G C 0.934 175.856 174.900 0.037 0.000 1.005 259 G CA 0.430 45.527 45.100 -0.005 0.000 0.713 259 G HN 0.456 nan 8.290 nan 0.000 0.515 260 I N 0.023 120.641 120.570 0.080 0.000 2.500 260 I HA 0.190 4.357 4.170 -0.004 0.000 0.252 260 I C 1.726 177.870 176.117 0.045 0.000 1.142 260 I CA 1.541 62.884 61.300 0.072 0.000 1.451 260 I CB -0.140 37.933 38.000 0.121 0.000 1.093 260 I HN 0.578 nan 8.210 nan 0.000 0.430 261 I N 0.000 120.597 120.570 0.044 0.000 2.984 261 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 261 I CA 0.000 61.315 61.300 0.025 0.000 1.566 261 I CB 0.000 38.017 38.000 0.028 0.000 1.214 261 I HN 0.000 nan 8.210 nan 0.000 0.494