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 1h66_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 176.885 177.584 -1.165 0.000 1.274 1 A CA 0.000 51.728 52.037 -0.515 0.000 0.836 1 A CB 0.000 18.738 19.000 -0.436 0.000 0.831 2 G N -1.038 106.729 108.800 -1.721 0.000 2.638 2 G HA2 0.552 4.512 3.960 -0.001 0.000 0.302 2 G HA3 0.552 4.512 3.960 -0.001 0.000 0.302 2 G C -0.356 173.577 174.900 -1.611 0.000 1.365 2 G CA -0.348 43.793 45.100 -1.598 0.000 0.987 2 G HN 0.518 nan 8.290 nan 0.000 0.495 3 R N 0.156 120.052 120.500 -1.006 0.000 2.287 3 R HA 0.163 4.503 4.340 -0.001 0.000 0.197 3 R C 0.358 176.463 176.300 -0.326 0.000 0.900 3 R CA 0.215 55.830 56.100 -0.810 0.000 1.052 3 R CB 0.631 30.669 30.300 -0.437 0.000 1.117 3 R HN 0.451 nan 8.270 nan 0.000 0.568 4 R N 0.261 120.697 120.500 -0.106 0.000 2.393 4 R HA 0.562 4.902 4.340 -0.001 0.000 0.310 4 R C -0.904 175.610 176.300 0.356 0.000 0.968 4 R CA -0.194 56.002 56.100 0.159 0.000 0.867 4 R CB 2.066 32.397 30.300 0.052 0.000 1.124 4 R HN 0.013 nan 8.270 nan 0.000 0.450 5 A N 2.781 125.779 122.820 0.297 0.000 2.386 5 A HA 0.662 4.981 4.320 -0.001 0.000 0.311 5 A C -1.661 175.936 177.584 0.021 0.000 1.068 5 A CA -0.673 51.441 52.037 0.127 0.000 0.743 5 A CB 1.337 20.271 19.000 -0.110 0.000 1.258 5 A HN 0.534 nan 8.150 nan 0.000 0.429 6 L N 2.767 123.977 121.223 -0.021 0.000 2.333 6 L HA 0.734 5.074 4.340 -0.001 0.000 0.280 6 L C -1.222 175.543 176.870 -0.176 0.000 1.004 6 L CA -0.293 54.506 54.840 -0.068 0.000 0.820 6 L CB 1.086 43.130 42.059 -0.025 0.000 1.247 6 L HN 0.573 nan 8.230 nan 0.000 0.416 7 I N 6.023 126.482 120.570 -0.184 0.000 2.355 7 I HA 0.359 4.529 4.170 -0.001 0.000 0.288 7 I C -0.728 175.224 176.117 -0.275 0.000 0.999 7 I CA -0.845 60.318 61.300 -0.228 0.000 1.163 7 I CB 1.744 39.645 38.000 -0.164 0.000 1.316 7 I HN 0.265 nan 8.210 nan 0.000 0.454 8 V N 7.278 126.945 119.914 -0.412 0.000 2.364 8 V HA 0.292 4.412 4.120 -0.001 0.000 0.272 8 V C -0.166 175.777 176.094 -0.251 0.000 1.036 8 V CA -0.532 61.488 62.300 -0.467 0.000 0.880 8 V CB 1.494 32.823 31.823 -0.822 0.000 0.991 8 V HN 0.416 nan 8.190 nan 0.000 0.460 9 L N 5.261 126.378 121.223 -0.176 0.000 2.307 9 L HA 0.850 5.190 4.340 -0.001 0.000 0.284 9 L C 0.313 177.198 176.870 0.026 0.000 1.023 9 L CA -0.141 54.684 54.840 -0.026 0.000 0.810 9 L CB 1.565 43.632 42.059 0.012 0.000 1.231 9 L HN 0.650 nan 8.230 nan 0.000 0.423 10 A N 4.822 127.725 122.820 0.138 0.000 3.064 10 A HA 0.550 4.870 4.320 -0.001 0.000 0.339 10 A C -0.953 176.855 177.584 0.373 0.000 1.078 10 A CA -0.305 51.854 52.037 0.204 0.000 0.869 10 A CB -0.509 18.535 19.000 0.073 0.000 1.067 10 A HN 0.764 nan 8.150 nan 0.000 0.480 11 H N 0.571 119.832 119.070 0.319 0.000 3.087 11 H HA 0.236 4.791 4.556 -0.001 0.000 0.348 11 H C 0.665 175.903 175.328 -0.149 0.000 1.092 11 H CA 0.284 56.378 56.048 0.077 0.000 1.285 11 H CB 2.336 32.135 29.762 0.062 0.000 1.875 11 H HN 0.437 nan 8.280 nan 0.000 0.512 12 S N 2.434 117.781 115.700 -0.588 0.000 2.489 12 S HA 0.040 4.510 4.470 -0.001 0.000 0.228 12 S C 0.199 174.738 174.600 -0.103 0.000 0.995 12 S CA 0.106 57.963 58.200 -0.571 0.000 0.934 12 S CB 0.308 62.943 63.200 -0.942 0.000 0.771 12 S HN 0.441 nan 8.310 nan 0.000 0.522 13 E N 1.441 121.734 120.200 0.155 0.000 2.174 13 E HA 0.371 4.721 4.350 -0.001 0.000 0.282 13 E C 0.240 176.721 176.600 -0.197 0.000 0.992 13 E CA -0.361 56.027 56.400 -0.020 0.000 0.803 13 E CB 1.353 31.069 29.700 0.027 0.000 1.090 13 E HN 0.150 nan 8.360 nan 0.000 0.396 14 R N 0.826 121.111 120.500 -0.358 0.000 2.189 14 R HA -0.072 4.268 4.340 -0.001 0.000 0.223 14 R C 1.735 177.730 176.300 -0.509 0.000 1.092 14 R CA 1.475 57.086 56.100 -0.815 0.000 0.989 14 R CB -0.118 29.769 30.300 -0.689 0.000 0.876 14 R HN 0.560 nan 8.270 nan 0.000 0.457 15 T N -2.505 111.899 114.554 -0.250 0.000 3.129 15 T HA 0.112 4.462 4.350 -0.001 0.000 0.251 15 T C 0.746 175.392 174.700 -0.091 0.000 1.117 15 T CA 0.083 62.107 62.100 -0.127 0.000 1.034 15 T CB -0.097 68.718 68.868 -0.089 0.000 0.968 15 T HN 0.123 nan 8.240 nan 0.000 0.526 16 S N 0.324 115.922 115.700 -0.169 0.000 2.614 16 S HA 0.418 4.888 4.470 -0.001 0.000 0.265 16 S C 0.595 175.147 174.600 -0.079 0.000 1.303 16 S CA -0.865 57.197 58.200 -0.230 0.000 1.000 16 S CB 0.459 63.167 63.200 -0.820 0.000 0.935 16 S HN 0.136 nan 8.310 nan 0.000 0.551 17 F N 1.560 121.405 119.950 -0.176 0.000 2.325 17 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 17 F C 2.072 177.800 175.800 -0.119 0.000 1.090 17 F CA 1.149 59.081 58.000 -0.114 0.000 1.392 17 F CB -0.472 38.462 39.000 -0.110 0.000 1.053 17 F HN 0.637 nan 8.300 nan 0.000 0.521 18 N N -0.663 117.964 118.700 -0.122 0.000 2.120 18 N HA -0.260 4.480 4.740 -0.001 0.000 0.188 18 N C 1.857 177.282 175.510 -0.142 0.000 1.024 18 N CA 1.546 54.513 53.050 -0.138 0.000 0.852 18 N CB -0.635 37.828 38.487 -0.039 0.000 1.003 18 N HN 0.404 nan 8.380 nan 0.000 0.424 19 Y N 1.823 121.979 120.300 -0.239 0.000 2.200 19 Y HA -0.120 4.429 4.550 -0.001 0.000 0.290 19 Y C 2.381 178.167 175.900 -0.191 0.000 1.137 19 Y CA 1.504 59.503 58.100 -0.169 0.000 1.163 19 Y CB -0.363 38.009 38.460 -0.148 0.000 0.988 19 Y HN 0.044 nan 8.280 nan 0.000 0.518 20 A N 0.271 123.002 122.820 -0.149 0.000 1.908 20 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 20 A C 2.210 179.568 177.584 -0.377 0.000 1.181 20 A CA 2.005 53.882 52.037 -0.267 0.000 0.627 20 A CB -0.685 18.111 19.000 -0.340 0.000 0.818 20 A HN 0.500 nan 8.150 nan 0.000 0.445 21 M N -0.546 118.761 119.600 -0.488 0.000 2.213 21 M HA -0.101 4.378 4.480 -0.001 0.000 0.263 21 M C 2.139 178.383 176.300 -0.093 0.000 1.062 21 M CA 1.508 56.621 55.300 -0.311 0.000 1.105 21 M CB -0.847 31.506 32.600 -0.411 0.000 1.385 21 M HN 0.453 nan 8.290 nan 0.000 0.417 22 K N 0.689 120.967 120.400 -0.203 0.000 2.057 22 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 22 K C 1.645 178.090 176.600 -0.258 0.000 1.050 22 K CA 1.229 57.393 56.287 -0.206 0.000 0.935 22 K CB 0.011 32.335 32.500 -0.293 0.000 0.715 22 K HN 0.232 nan 8.250 nan 0.000 0.439 23 E N 0.573 120.561 120.200 -0.353 0.000 2.077 23 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 23 E C 1.983 178.471 176.600 -0.187 0.000 0.989 23 E CA 1.183 57.410 56.400 -0.289 0.000 0.800 23 E CB -0.316 29.211 29.700 -0.287 0.000 0.746 23 E HN 0.389 nan 8.360 nan 0.000 0.452 24 A N 1.503 124.231 122.820 -0.154 0.000 1.902 24 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 24 A C 2.417 179.885 177.584 -0.194 0.000 1.181 24 A CA 2.122 54.086 52.037 -0.122 0.000 0.623 24 A CB -0.552 18.419 19.000 -0.049 0.000 0.818 24 A HN 0.268 nan 8.150 nan 0.000 0.443 25 A N -0.182 122.509 122.820 -0.214 0.000 1.873 25 A HA 0.193 4.513 4.320 -0.001 0.000 0.215 25 A C 2.519 179.911 177.584 -0.320 0.000 1.186 25 A CA 2.046 53.852 52.037 -0.386 0.000 0.616 25 A CB -1.030 17.815 19.000 -0.259 0.000 0.823 25 A HN 1.023 nan 8.150 nan 0.000 0.442 26 A N -0.086 122.597 122.820 -0.229 0.000 1.877 26 A HA 0.166 4.486 4.320 -0.001 0.000 0.216 26 A C 2.533 180.020 177.584 -0.161 0.000 1.186 26 A CA 2.179 54.102 52.037 -0.190 0.000 0.620 26 A CB -1.111 17.796 19.000 -0.156 0.000 0.822 26 A HN 1.043 nan 8.150 nan 0.000 0.443 27 A N -0.055 122.677 122.820 -0.147 0.000 1.865 27 A HA 0.115 4.434 4.320 -0.001 0.000 0.217 27 A C 2.555 180.068 177.584 -0.118 0.000 1.191 27 A CA 2.412 54.382 52.037 -0.111 0.000 0.623 27 A CB -1.197 17.745 19.000 -0.096 0.000 0.826 27 A HN 1.122 nan 8.150 nan 0.000 0.444 28 A N -0.818 121.902 122.820 -0.165 0.000 1.883 28 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 28 A C 2.050 179.531 177.584 -0.171 0.000 1.186 28 A CA 1.831 53.765 52.037 -0.172 0.000 0.624 28 A CB -0.607 18.247 19.000 -0.245 0.000 0.822 28 A HN 0.407 nan 8.150 nan 0.000 0.444 29 L N -0.101 120.967 121.223 -0.258 0.000 2.046 29 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 29 L C 2.402 179.262 176.870 -0.017 0.000 1.077 29 L CA 1.967 56.630 54.840 -0.294 0.000 0.747 29 L CB -0.554 41.188 42.059 -0.527 0.000 0.896 29 L HN 0.354 nan 8.230 nan 0.000 0.432 30 K N -0.449 119.934 120.400 -0.029 0.000 2.097 30 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 30 K C 2.025 178.647 176.600 0.037 0.000 1.049 30 K CA 1.260 57.564 56.287 0.028 0.000 0.933 30 K CB -0.159 32.336 32.500 -0.010 0.000 0.717 30 K HN 0.299 nan 8.250 nan 0.000 0.442 31 K N 0.757 121.161 120.400 0.007 0.000 2.147 31 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 31 K C 1.390 178.013 176.600 0.039 0.000 1.049 31 K CA 0.934 57.227 56.287 0.010 0.000 0.936 31 K CB 0.114 32.606 32.500 -0.013 0.000 0.722 31 K HN -0.065 nan 8.250 nan 0.000 0.446 32 K N -0.238 120.215 120.400 0.088 0.000 2.437 32 K HA 0.101 4.420 4.320 -0.001 0.000 0.198 32 K C 0.783 177.466 176.600 0.139 0.000 1.024 32 K CA 0.575 56.942 56.287 0.133 0.000 1.148 32 K CB 0.683 33.306 32.500 0.205 0.000 0.860 32 K HN 0.397 nan 8.250 nan 0.000 0.515 33 G N 0.678 109.543 108.800 0.108 0.000 2.141 33 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.242 33 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.242 33 G C -0.398 174.512 174.900 0.017 0.000 0.982 33 G CA -0.280 44.836 45.100 0.026 0.000 0.662 33 G HN 0.194 nan 8.290 nan 0.000 0.527 34 W N 0.583 121.832 121.300 -0.085 0.000 2.215 34 W HA 0.623 5.283 4.660 -0.000 0.000 0.342 34 W C 0.734 177.205 176.519 -0.080 0.000 1.237 34 W CA -0.543 56.745 57.345 -0.095 0.000 1.283 34 W CB 0.625 30.024 29.460 -0.102 0.000 1.131 34 W HN 0.142 nan 8.180 nan 0.000 0.606 35 E N 1.237 121.548 120.200 0.185 0.000 2.134 35 E HA 0.403 4.752 4.350 -0.001 0.000 0.278 35 E C -1.456 175.214 176.600 0.116 0.000 0.959 35 E CA -0.352 56.104 56.400 0.092 0.000 0.783 35 E CB 0.990 30.714 29.700 0.040 0.000 1.095 35 E HN 0.210 nan 8.360 nan 0.000 0.399 36 V N 5.196 125.145 119.914 0.057 0.000 2.409 36 V HA 0.358 4.477 4.120 -0.001 0.000 0.291 36 V C -0.187 175.904 176.094 -0.005 0.000 1.020 36 V CA -0.742 61.566 62.300 0.013 0.000 0.848 36 V CB 1.611 33.409 31.823 -0.041 0.000 0.990 36 V HN 0.466 nan 8.190 nan 0.000 0.430 37 V N 4.304 124.213 119.914 -0.008 0.000 2.815 37 V HA 0.606 4.726 4.120 -0.001 0.000 0.314 37 V C -0.314 175.757 176.094 -0.039 0.000 1.064 37 V CA -0.718 61.577 62.300 -0.009 0.000 0.952 37 V CB 2.297 34.129 31.823 0.016 0.000 1.020 37 V HN 0.963 nan 8.190 nan 0.000 0.439 38 E N 0.804 120.981 120.200 -0.037 0.000 2.299 38 E HA 0.678 5.028 4.350 -0.001 0.000 0.265 38 E C -1.204 175.364 176.600 -0.054 0.000 0.911 38 E CA -0.705 55.656 56.400 -0.066 0.000 0.789 38 E CB 2.178 31.839 29.700 -0.065 0.000 1.246 38 E HN 0.509 nan 8.360 nan 0.000 0.427 39 S N 1.430 117.066 115.700 -0.108 0.000 2.259 39 S HA 0.091 4.560 4.470 -0.001 0.000 0.181 39 S C -1.308 173.202 174.600 -0.151 0.000 1.589 39 S CA -0.613 57.511 58.200 -0.127 0.000 1.234 39 S CB 0.275 63.337 63.200 -0.229 0.000 1.119 39 S HN 0.436 nan 8.310 nan 0.000 0.458 40 D N 3.648 124.020 120.400 -0.046 0.000 2.483 40 D HA 0.162 4.802 4.640 -0.001 0.000 0.220 40 D C 1.386 177.703 176.300 0.029 0.000 1.173 40 D CA -0.313 53.697 54.000 0.017 0.000 0.964 40 D CB 0.158 41.011 40.800 0.089 0.000 1.046 40 D HN 0.419 nan 8.370 nan 0.000 0.517 41 L N 2.654 123.839 121.223 -0.063 0.000 2.051 41 L HA -0.288 4.051 4.340 -0.001 0.000 0.214 41 L C 1.690 178.564 176.870 0.006 0.000 1.076 41 L CA 1.350 56.137 54.840 -0.088 0.000 0.758 41 L CB -0.611 41.289 42.059 -0.264 0.000 0.890 41 L HN 0.443 nan 8.230 nan 0.000 0.433 42 Y N -0.307 120.030 120.300 0.062 0.000 2.263 42 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 42 Y C 2.653 178.598 175.900 0.075 0.000 1.130 42 Y CA 1.113 59.257 58.100 0.073 0.000 1.179 42 Y CB -0.510 37.985 38.460 0.058 0.000 0.998 42 Y HN 0.106 nan 8.280 nan 0.000 0.532 43 A N -0.314 122.640 122.820 0.223 0.000 1.972 43 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 43 A C 2.064 179.724 177.584 0.126 0.000 1.169 43 A CA 1.727 53.854 52.037 0.150 0.000 0.635 43 A CB -0.716 18.361 19.000 0.128 0.000 0.810 43 A HN 0.475 nan 8.150 nan 0.000 0.446 44 M N -1.264 118.417 119.600 0.133 0.000 2.558 44 M HA 0.041 4.521 4.480 -0.001 0.000 0.255 44 M C 0.710 177.098 176.300 0.147 0.000 1.113 44 M CA 0.339 55.725 55.300 0.143 0.000 1.097 44 M CB 0.005 32.715 32.600 0.182 0.000 1.426 44 M HN 0.438 nan 8.290 nan 0.000 0.488 45 N N 1.124 119.906 118.700 0.137 0.000 2.727 45 N HA -0.231 4.508 4.740 -0.001 0.000 0.249 45 N C -0.797 174.771 175.510 0.097 0.000 1.048 45 N CA 0.267 53.379 53.050 0.102 0.000 0.714 45 N CB -1.329 37.204 38.487 0.076 0.000 0.959 45 N HN 0.321 nan 8.380 nan 0.000 0.544 46 F N 1.608 121.547 119.950 -0.019 0.000 2.608 46 F HA 0.063 4.590 4.527 -0.001 0.000 0.380 46 F C 1.246 177.037 175.800 -0.016 0.000 1.083 46 F CA 0.089 58.090 58.000 0.002 0.000 1.266 46 F CB 0.253 39.268 39.000 0.025 0.000 1.076 46 F HN 0.274 nan 8.300 nan 0.000 0.574 47 N N 8.039 126.254 118.700 -0.809 0.000 2.402 47 N HA 0.169 4.909 4.740 -0.001 0.000 0.252 47 N C -1.960 173.142 175.510 -0.680 0.000 1.118 47 N CA -1.482 51.224 53.050 -0.573 0.000 0.945 47 N CB 0.867 39.085 38.487 -0.449 0.000 1.147 47 N HN 0.377 nan 8.380 nan 0.000 0.495 48 P HA 0.111 nan 4.420 nan 0.000 0.255 48 P C -0.093 177.192 177.300 -0.025 0.000 1.248 48 P CA 0.288 63.393 63.100 0.009 0.000 0.807 48 P CB 0.379 32.126 31.700 0.078 0.000 1.150 49 I N 1.068 121.585 120.570 -0.089 0.000 2.312 49 I HA 0.252 4.422 4.170 -0.001 0.000 0.290 49 I C 0.923 176.985 176.117 -0.092 0.000 1.008 49 I CA -1.105 60.151 61.300 -0.075 0.000 1.226 49 I CB 1.497 39.458 38.000 -0.064 0.000 1.371 49 I HN -0.220 nan 8.210 nan 0.000 0.468 50 I N 6.574 127.065 120.570 -0.131 0.000 2.618 50 I HA 0.051 4.220 4.170 -0.001 0.000 0.284 50 I C 0.540 176.570 176.117 -0.144 0.000 1.146 50 I CA 1.048 62.198 61.300 -0.249 0.000 1.425 50 I CB 0.511 38.184 38.000 -0.544 0.000 1.383 50 I HN 0.838 nan 8.210 nan 0.000 0.562 51 S N 6.035 121.750 115.700 0.024 0.000 2.655 51 S HA 0.334 4.804 4.470 -0.001 0.000 0.266 51 S C 0.431 175.123 174.600 0.154 0.000 1.149 51 S CA -1.063 57.187 58.200 0.084 0.000 0.818 51 S CB 1.081 64.270 63.200 -0.019 0.000 1.130 51 S HN 0.677 nan 8.310 nan 0.000 0.476 52 R N 0.480 120.860 120.500 -0.200 0.000 2.285 52 R HA 0.106 4.446 4.340 -0.001 0.000 0.213 52 R C 0.744 176.978 176.300 -0.110 0.000 1.068 52 R CA 0.435 56.297 56.100 -0.396 0.000 1.004 52 R CB -0.508 29.277 30.300 -0.858 0.000 0.873 52 R HN 0.385 nan 8.270 nan 0.000 0.467 53 K N 1.143 121.513 120.400 -0.049 0.000 2.504 53 K HA -0.039 4.281 4.320 -0.001 0.000 0.195 53 K C 0.557 177.176 176.600 0.033 0.000 1.036 53 K CA 0.662 56.937 56.287 -0.020 0.000 0.984 53 K CB 0.114 32.594 32.500 -0.032 0.000 0.788 53 K HN 0.226 nan 8.250 nan 0.000 0.488 54 D N 0.315 120.778 120.400 0.104 0.000 2.347 54 D HA 0.004 4.644 4.640 -0.001 0.000 0.213 54 D C -0.007 176.368 176.300 0.125 0.000 0.985 54 D CA 0.428 54.513 54.000 0.142 0.000 0.879 54 D CB 0.193 41.164 40.800 0.285 0.000 0.919 54 D HN 0.077 nan 8.370 nan 0.000 0.526 55 I N -0.008 120.634 120.570 0.120 0.000 2.362 55 I HA 0.090 4.260 4.170 -0.001 0.000 0.289 55 I C 1.379 177.548 176.117 0.087 0.000 0.994 55 I CA -0.075 61.314 61.300 0.148 0.000 1.158 55 I CB 2.181 40.290 38.000 0.182 0.000 1.315 55 I HN -0.351 nan 8.210 nan 0.000 0.451 56 T N 3.656 118.273 114.554 0.106 0.000 3.035 56 T HA 0.143 4.493 4.350 -0.001 0.000 0.259 56 T C 0.993 175.620 174.700 -0.121 0.000 1.078 56 T CA 0.773 62.882 62.100 0.014 0.000 1.132 56 T CB 0.048 68.948 68.868 0.054 0.000 0.900 56 T HN 0.761 nan 8.240 nan 0.000 0.480 57 G N 0.680 109.252 108.800 -0.381 0.000 2.531 57 G HA2 0.444 4.404 3.960 -0.001 0.000 0.281 57 G HA3 0.444 4.404 3.960 -0.001 0.000 0.281 57 G C -0.705 173.971 174.900 -0.374 0.000 1.382 57 G CA -0.694 44.012 45.100 -0.657 0.000 1.045 57 G HN 0.203 nan 8.290 nan 0.000 0.533 58 K N 0.228 120.448 120.400 -0.300 0.000 2.339 58 K HA 0.218 4.538 4.320 -0.001 0.000 0.286 58 K C 0.070 176.637 176.600 -0.056 0.000 1.050 58 K CA 0.014 56.225 56.287 -0.126 0.000 0.956 58 K CB 0.888 33.339 32.500 -0.082 0.000 0.990 58 K HN 0.200 nan 8.250 nan 0.000 0.475 59 L N 2.966 124.194 121.223 0.009 0.000 2.452 59 L HA 0.070 4.410 4.340 -0.001 0.000 0.267 59 L C 1.787 178.697 176.870 0.066 0.000 1.188 59 L CA 0.039 54.929 54.840 0.083 0.000 0.821 59 L CB 0.409 42.555 42.059 0.146 0.000 1.102 59 L HN 0.697 nan 8.230 nan 0.000 0.470 60 K N 0.413 120.858 120.400 0.076 0.000 2.167 60 K HA -0.092 4.227 4.320 -0.001 0.000 0.203 60 K C 0.104 176.733 176.600 0.048 0.000 1.052 60 K CA 1.183 57.501 56.287 0.051 0.000 0.956 60 K CB 0.313 32.837 32.500 0.040 0.000 0.735 60 K HN 0.580 nan 8.250 nan 0.000 0.451 61 D N -0.094 120.348 120.400 0.070 0.000 2.517 61 D HA 0.144 4.783 4.640 -0.001 0.000 0.263 61 D C -2.023 174.346 176.300 0.114 0.000 1.233 61 D CA -1.926 52.115 54.000 0.069 0.000 0.849 61 D CB 1.566 42.394 40.800 0.047 0.000 1.261 61 D HN -0.022 nan 8.370 nan 0.000 0.516 62 P HA -0.111 nan 4.420 nan 0.000 0.218 62 P C 1.060 178.421 177.300 0.101 0.000 1.148 62 P CA 0.682 63.846 63.100 0.106 0.000 0.822 62 P CB 0.377 32.108 31.700 0.050 0.000 0.784 63 A N -1.072 121.793 122.820 0.076 0.000 2.169 63 A HA 0.016 4.335 4.320 -0.001 0.000 0.212 63 A C 0.798 178.432 177.584 0.083 0.000 1.153 63 A CA 0.612 52.687 52.037 0.064 0.000 0.756 63 A CB -0.785 18.240 19.000 0.041 0.000 0.813 63 A HN 0.188 nan 8.150 nan 0.000 0.471 64 N N -0.968 117.795 118.700 0.104 0.000 2.752 64 N HA 0.300 5.040 4.740 -0.001 0.000 0.260 64 N C -1.205 174.386 175.510 0.134 0.000 1.562 64 N CA -0.318 52.792 53.050 0.100 0.000 0.788 64 N CB 0.389 38.908 38.487 0.054 0.000 1.192 64 N HN 0.318 nan 8.380 nan 0.000 0.503 65 F N 1.529 121.500 119.950 0.035 0.000 2.504 65 F HA 0.194 4.720 4.527 -0.001 0.000 0.369 65 F C 0.117 175.957 175.800 0.067 0.000 1.082 65 F CA 0.276 58.306 58.000 0.050 0.000 1.216 65 F CB 0.469 39.504 39.000 0.059 0.000 1.108 65 F HN 0.202 nan 8.300 nan 0.000 0.554 66 Q N 6.844 126.244 119.800 -0.668 0.000 2.347 66 Q HA 0.050 4.390 4.340 -0.001 0.000 0.265 66 Q C -0.057 175.511 176.000 -0.719 0.000 1.024 66 Q CA -0.657 54.851 55.803 -0.491 0.000 0.731 66 Q CB 1.479 30.090 28.738 -0.211 0.000 1.245 66 Q HN 0.901 nan 8.270 nan 0.000 0.472 67 Y N 5.061 124.903 120.300 -0.763 0.000 2.069 67 Y HA -0.245 4.305 4.550 -0.000 0.000 0.278 67 Y C -0.949 174.846 175.900 -0.175 0.000 1.175 67 Y CA 2.402 60.235 58.100 -0.444 0.000 1.134 67 Y CB -0.727 37.688 38.460 -0.074 0.000 0.965 67 Y HN 0.564 nan 8.280 nan 0.000 0.498 68 P HA -0.288 nan 4.420 nan 0.000 0.213 68 P C 1.504 178.760 177.300 -0.074 0.000 1.176 68 P CA 2.841 65.961 63.100 0.032 0.000 0.919 68 P CB -0.386 31.387 31.700 0.121 0.000 0.791 69 A N -0.193 122.576 122.820 -0.085 0.000 1.877 69 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 69 A C 2.162 179.680 177.584 -0.112 0.000 1.186 69 A CA 1.646 53.639 52.037 -0.074 0.000 0.620 69 A CB -1.171 17.793 19.000 -0.060 0.000 0.822 69 A HN 0.130 nan 8.150 nan 0.000 0.443 70 E N 0.467 120.553 120.200 -0.190 0.000 2.150 70 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 70 E C 2.438 178.960 176.600 -0.130 0.000 0.985 70 E CA 1.461 57.790 56.400 -0.118 0.000 0.814 70 E CB -0.447 29.204 29.700 -0.082 0.000 0.752 70 E HN 0.790 nan 8.360 nan 0.000 0.466 71 S N 0.601 116.115 115.700 -0.311 0.000 2.387 71 S HA -0.073 4.397 4.470 -0.001 0.000 0.226 71 S C 2.306 176.825 174.600 -0.134 0.000 1.026 71 S CA 0.906 58.919 58.200 -0.312 0.000 0.972 71 S CB -0.595 62.221 63.200 -0.641 0.000 0.814 71 S HN 0.033 nan 8.310 nan 0.000 0.477 72 V N 1.804 121.650 119.914 -0.114 0.000 2.343 72 V HA -0.092 4.028 4.120 -0.001 0.000 0.247 72 V C 2.523 178.606 176.094 -0.019 0.000 1.051 72 V CA 1.624 63.893 62.300 -0.052 0.000 1.036 72 V CB -0.901 30.880 31.823 -0.070 0.000 0.654 72 V HN 0.401 nan 8.190 nan 0.000 0.451 73 L N 0.805 122.001 121.223 -0.044 0.000 2.046 73 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 73 L C 2.470 179.255 176.870 -0.141 0.000 1.077 73 L CA 2.314 57.125 54.840 -0.048 0.000 0.747 73 L CB -1.095 40.963 42.059 -0.001 0.000 0.896 73 L HN 0.259 nan 8.230 nan 0.000 0.432 74 A N -1.781 120.945 122.820 -0.157 0.000 1.930 74 A HA -0.278 4.042 4.320 -0.001 0.000 0.217 74 A C 2.274 179.649 177.584 -0.348 0.000 1.175 74 A CA 1.660 53.441 52.037 -0.426 0.000 0.627 74 A CB -1.028 17.916 19.000 -0.094 0.000 0.815 74 A HN 0.595 nan 8.150 nan 0.000 0.443 75 Y N 0.770 120.924 120.300 -0.243 0.000 2.200 75 Y HA -0.134 4.416 4.550 -0.001 0.000 0.290 75 Y C 2.099 177.892 175.900 -0.178 0.000 1.137 75 Y CA 2.150 60.135 58.100 -0.190 0.000 1.163 75 Y CB -0.303 38.075 38.460 -0.136 0.000 0.988 75 Y HN 0.267 nan 8.280 nan 0.000 0.518 76 K N 0.071 120.315 120.400 -0.259 0.000 2.147 76 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 76 K C 1.697 178.124 176.600 -0.289 0.000 1.049 76 K CA 1.854 57.966 56.287 -0.291 0.000 0.936 76 K CB -0.095 32.332 32.500 -0.120 0.000 0.722 76 K HN 0.426 nan 8.250 nan 0.000 0.446 77 E N -0.880 119.133 120.200 -0.311 0.000 2.479 77 E HA 0.070 4.419 4.350 -0.001 0.000 0.193 77 E C 0.425 176.877 176.600 -0.245 0.000 1.049 77 E CA 0.231 56.482 56.400 -0.249 0.000 0.870 77 E CB 0.783 30.372 29.700 -0.185 0.000 0.944 77 E HN 0.424 nan 8.360 nan 0.000 0.492 78 G N 2.459 111.062 108.800 -0.328 0.000 2.137 78 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.237 78 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.237 78 G C 0.157 174.996 174.900 -0.101 0.000 1.002 78 G CA 0.391 45.368 45.100 -0.205 0.000 0.702 78 G HN 0.607 nan 8.290 nan 0.000 0.515 79 H N -1.519 117.525 119.070 -0.044 0.000 2.534 79 H HA 0.576 5.131 4.556 -0.001 0.000 0.250 79 H C 0.372 175.697 175.328 -0.004 0.000 1.256 79 H CA -0.874 55.162 56.048 -0.021 0.000 1.000 79 H CB -0.002 29.750 29.762 -0.016 0.000 1.801 79 H HN 0.308 nan 8.280 nan 0.000 0.569 80 L N 1.110 122.353 121.223 0.033 0.000 2.439 80 L HA 0.146 4.486 4.340 -0.001 0.000 0.261 80 L C 1.011 177.917 176.870 0.060 0.000 1.153 80 L CA -0.569 54.302 54.840 0.052 0.000 0.808 80 L CB 1.463 43.538 42.059 0.026 0.000 1.126 80 L HN 0.248 nan 8.230 nan 0.000 0.460 81 S N 1.796 117.534 115.700 0.063 0.000 2.558 81 S HA 0.025 4.494 4.470 -0.001 0.000 0.293 81 S C -1.541 173.083 174.600 0.040 0.000 1.292 81 S CA -0.933 57.296 58.200 0.048 0.000 1.063 81 S CB 0.741 63.967 63.200 0.042 0.000 0.831 81 S HN 0.361 nan 8.310 nan 0.000 0.499 82 P HA -0.157 nan 4.420 nan 0.000 0.217 82 P C 1.063 178.394 177.300 0.052 0.000 1.148 82 P CA 1.281 64.402 63.100 0.036 0.000 0.828 82 P CB 0.000 31.719 31.700 0.031 0.000 0.783 83 D N -0.769 119.668 120.400 0.061 0.000 2.183 83 D HA -0.118 4.521 4.640 -0.001 0.000 0.203 83 D C 1.879 178.271 176.300 0.153 0.000 0.969 83 D CA 0.975 55.039 54.000 0.108 0.000 0.842 83 D CB -0.997 39.857 40.800 0.090 0.000 0.957 83 D HN 0.216 nan 8.370 nan 0.000 0.484 84 I N 0.517 121.150 120.570 0.105 0.000 2.233 84 I HA -0.198 3.972 4.170 -0.001 0.000 0.243 84 I C 2.550 178.672 176.117 0.009 0.000 1.093 84 I CA 0.468 61.818 61.300 0.082 0.000 1.380 84 I CB -0.009 38.025 38.000 0.056 0.000 1.067 84 I HN -0.114 nan 8.210 nan 0.000 0.413 85 V N 1.252 121.168 119.914 0.003 0.000 2.392 85 V HA -0.316 3.804 4.120 -0.001 0.000 0.249 85 V C 2.719 178.815 176.094 0.003 0.000 1.059 85 V CA 2.012 64.296 62.300 -0.027 0.000 1.051 85 V CB -1.075 30.744 31.823 -0.006 0.000 0.658 85 V HN 0.497 nan 8.190 nan 0.000 0.455 86 A N -0.593 122.256 122.820 0.049 0.000 1.933 86 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 86 A C 2.225 179.869 177.584 0.100 0.000 1.175 86 A CA 1.583 53.665 52.037 0.075 0.000 0.628 86 A CB -0.344 18.712 19.000 0.094 0.000 0.814 86 A HN 0.519 nan 8.150 nan 0.000 0.444 87 E N 0.026 120.296 120.200 0.116 0.000 2.107 87 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 87 E C 2.174 178.861 176.600 0.144 0.000 0.982 87 E CA 1.129 57.629 56.400 0.167 0.000 0.809 87 E CB -0.423 29.371 29.700 0.156 0.000 0.756 87 E HN 0.784 nan 8.360 nan 0.000 0.459 88 Q N 0.555 120.362 119.800 0.011 0.000 2.170 88 Q HA -0.100 4.239 4.340 -0.001 0.000 0.203 88 Q C 2.118 178.201 176.000 0.140 0.000 0.976 88 Q CA 0.942 56.721 55.803 -0.040 0.000 0.858 88 Q CB -0.062 28.250 28.738 -0.709 0.000 0.907 88 Q HN 0.152 nan 8.270 nan 0.000 0.433 89 K N 1.035 121.488 120.400 0.088 0.000 2.026 89 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 89 K C 1.994 178.674 176.600 0.134 0.000 1.048 89 K CA 1.173 57.526 56.287 0.110 0.000 0.929 89 K CB 0.051 32.597 32.500 0.076 0.000 0.713 89 K HN 0.083 nan 8.250 nan 0.000 0.439 90 K N 0.712 121.197 120.400 0.142 0.000 2.057 90 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 90 K C 2.138 178.833 176.600 0.159 0.000 1.049 90 K CA 1.078 57.449 56.287 0.140 0.000 0.931 90 K CB -0.113 32.478 32.500 0.152 0.000 0.714 90 K HN 0.096 nan 8.250 nan 0.000 0.440 91 L N 1.107 122.463 121.223 0.222 0.000 2.093 91 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 91 L C 2.170 179.091 176.870 0.086 0.000 1.085 91 L CA 1.329 56.279 54.840 0.184 0.000 0.755 91 L CB -0.240 41.993 42.059 0.290 0.000 0.904 91 L HN 0.243 nan 8.230 nan 0.000 0.435 92 E N -0.208 120.104 120.200 0.186 0.000 2.150 92 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 92 E C 2.132 178.787 176.600 0.092 0.000 0.985 92 E CA 1.033 57.527 56.400 0.156 0.000 0.814 92 E CB -0.091 29.748 29.700 0.232 0.000 0.752 92 E HN 0.500 nan 8.360 nan 0.000 0.466 93 A N 1.280 124.153 122.820 0.089 0.000 2.072 93 A HA 0.249 4.568 4.320 -0.001 0.000 0.216 93 A C 1.319 178.938 177.584 0.059 0.000 1.156 93 A CA 0.479 52.554 52.037 0.064 0.000 0.701 93 A CB 0.041 19.077 19.000 0.060 0.000 0.816 93 A HN 0.201 nan 8.150 nan 0.000 0.458 94 A N 0.052 122.917 122.820 0.074 0.000 2.388 94 A HA 0.433 4.753 4.320 -0.001 0.000 0.257 94 A C 0.392 178.056 177.584 0.133 0.000 1.095 94 A CA -0.099 52.000 52.037 0.102 0.000 0.791 94 A CB 0.308 19.375 19.000 0.111 0.000 1.029 94 A HN 0.355 nan 8.150 nan 0.000 0.489 95 D N 0.438 120.948 120.400 0.183 0.000 2.338 95 D HA 0.068 4.708 4.640 -0.001 0.000 0.224 95 D C -0.050 176.568 176.300 0.529 0.000 0.967 95 D CA 0.786 54.942 54.000 0.260 0.000 0.896 95 D CB 0.250 41.019 40.800 -0.053 0.000 1.028 95 D HN 0.387 nan 8.370 nan 0.000 0.493 96 L N 1.403 122.916 121.223 0.483 0.000 2.341 96 L HA 0.380 4.719 4.340 -0.001 0.000 0.278 96 L C -1.223 175.751 176.870 0.174 0.000 1.005 96 L CA -0.612 54.480 54.840 0.420 0.000 0.818 96 L CB 2.135 44.408 42.059 0.357 0.000 1.259 96 L HN -0.339 nan 8.230 nan 0.000 0.418 97 V N 6.640 126.614 119.914 0.101 0.000 2.444 97 V HA 0.487 4.607 4.120 -0.001 0.000 0.294 97 V C -0.073 175.854 176.094 -0.278 0.000 1.022 97 V CA -0.401 61.818 62.300 -0.135 0.000 0.850 97 V CB 1.485 33.227 31.823 -0.136 0.000 0.992 97 V HN 0.620 nan 8.190 nan 0.000 0.426 98 I N 5.021 125.387 120.570 -0.340 0.000 2.354 98 I HA 0.463 4.633 4.170 -0.001 0.000 0.292 98 I C -0.990 174.896 176.117 -0.385 0.000 0.989 98 I CA -0.234 60.941 61.300 -0.207 0.000 1.188 98 I CB 1.439 39.408 38.000 -0.052 0.000 1.342 98 I HN 0.426 nan 8.210 nan 0.000 0.457 99 F N 4.689 124.666 119.950 0.045 0.000 2.332 99 F HA 0.356 4.883 4.527 -0.001 0.000 0.368 99 F C 0.281 176.166 175.800 0.141 0.000 1.110 99 F CA -0.664 57.387 58.000 0.085 0.000 1.087 99 F CB 1.188 40.307 39.000 0.198 0.000 1.235 99 F HN 0.373 nan 8.300 nan 0.000 0.470 100 Q N 5.670 125.592 119.800 0.204 0.000 2.368 100 Q HA 0.606 4.945 4.340 -0.001 0.000 0.256 100 Q C -1.405 174.721 176.000 0.210 0.000 0.980 100 Q CA -0.407 55.439 55.803 0.072 0.000 0.887 100 Q CB 0.606 29.339 28.738 -0.009 0.000 1.221 100 Q HN 0.495 nan 8.270 nan 0.000 0.458 101 F N 1.857 121.808 119.950 0.001 0.000 2.693 101 F HA 0.818 5.345 4.527 -0.001 0.000 0.309 101 F C -2.995 172.815 175.800 0.017 0.000 1.129 101 F CA -2.412 55.607 58.000 0.033 0.000 0.948 101 F CB 1.168 40.185 39.000 0.029 0.000 1.315 101 F HN 0.283 nan 8.300 nan 0.000 0.447 102 P HA 0.293 nan 4.420 nan 0.000 0.288 102 P C -0.993 176.418 177.300 0.185 0.000 1.267 102 P CA -0.243 62.914 63.100 0.095 0.000 0.815 102 P CB 2.283 34.071 31.700 0.146 0.000 0.989 103 L N 3.548 124.787 121.223 0.028 0.000 2.455 103 L HA 0.111 4.451 4.340 -0.001 0.000 0.272 103 L C 0.051 176.913 176.870 -0.013 0.000 1.174 103 L CA 1.056 55.933 54.840 0.062 0.000 0.869 103 L CB -0.231 41.764 42.059 -0.108 0.000 1.130 103 L HN 0.333 nan 8.230 nan 0.000 0.474 104 Q N 4.806 124.626 119.800 0.033 0.000 2.290 104 Q HA 0.187 4.526 4.340 -0.001 0.000 0.269 104 Q C -1.259 174.790 176.000 0.082 0.000 1.016 104 Q CA -0.639 55.144 55.803 -0.033 0.000 0.754 104 Q CB 1.129 29.901 28.738 0.057 0.000 1.247 104 Q HN 0.763 nan 8.270 nan 0.000 0.451 105 W N 3.195 124.478 121.300 -0.028 0.000 6.486 105 W HA -0.282 4.378 4.660 -0.000 0.000 0.411 105 W C -0.582 176.102 176.519 0.275 0.000 1.595 105 W CA 0.145 57.557 57.345 0.111 0.000 1.075 105 W CB -1.733 27.814 29.460 0.145 0.000 2.798 105 W HN 0.864 nan 8.180 nan 0.000 1.534 106 F N -1.430 118.624 119.950 0.175 0.000 3.100 106 F HA -0.216 4.311 4.527 -0.001 0.000 0.283 106 F C 1.222 177.107 175.800 0.142 0.000 0.900 106 F CA 1.334 59.423 58.000 0.148 0.000 1.010 106 F CB -1.591 37.508 39.000 0.165 0.000 1.029 106 F HN 0.352 nan 8.300 nan 0.000 0.637 107 G N -1.339 107.604 108.800 0.240 0.000 2.634 107 G HA2 0.609 4.568 3.960 -0.001 0.000 0.309 107 G HA3 0.609 4.568 3.960 -0.001 0.000 0.309 107 G C -0.746 174.227 174.900 0.122 0.000 1.299 107 G CA -0.198 45.009 45.100 0.177 0.000 0.798 107 G HN 0.681 nan 8.290 nan 0.000 0.490 108 V N -1.345 118.546 119.914 -0.039 0.000 2.834 108 V HA 0.637 4.757 4.120 -0.001 0.000 0.301 108 V C -2.301 173.730 176.094 -0.105 0.000 1.066 108 V CA -1.714 60.406 62.300 -0.300 0.000 1.052 108 V CB 0.823 32.335 31.823 -0.518 0.000 1.021 108 V HN 0.481 nan 8.190 nan 0.000 0.480 109 P HA 0.222 nan 4.420 nan 0.000 0.269 109 P C 0.760 178.056 177.300 -0.007 0.000 1.215 109 P CA 0.558 63.664 63.100 0.010 0.000 0.780 109 P CB 0.754 32.480 31.700 0.044 0.000 0.898 110 A N 3.130 125.974 122.820 0.040 0.000 1.948 110 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 110 A C 2.030 179.621 177.584 0.011 0.000 1.177 110 A CA 1.674 53.730 52.037 0.033 0.000 0.636 110 A CB -1.553 17.476 19.000 0.048 0.000 0.815 110 A HN 0.672 nan 8.150 nan 0.000 0.449 111 I N -0.991 119.562 120.570 -0.029 0.000 2.361 111 I HA -0.183 3.987 4.170 -0.001 0.000 0.251 111 I C 2.258 178.348 176.117 -0.045 0.000 1.133 111 I CA 1.104 62.367 61.300 -0.060 0.000 1.413 111 I CB 0.001 37.822 38.000 -0.298 0.000 1.073 111 I HN 0.435 nan 8.210 nan 0.000 0.424 112 L N 0.362 121.508 121.223 -0.130 0.000 2.131 112 L HA -0.184 4.155 4.340 -0.001 0.000 0.206 112 L C 2.440 179.221 176.870 -0.149 0.000 1.087 112 L CA 1.209 55.893 54.840 -0.260 0.000 0.767 112 L CB -0.298 41.538 42.059 -0.370 0.000 0.917 112 L HN 0.162 nan 8.230 nan 0.000 0.441 113 K N 0.369 120.769 120.400 0.000 0.000 2.057 113 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 113 K C 1.816 178.505 176.600 0.148 0.000 1.049 113 K CA 1.625 57.995 56.287 0.138 0.000 0.931 113 K CB -0.722 31.822 32.500 0.073 0.000 0.714 113 K HN 0.320 nan 8.250 nan 0.000 0.440 114 G N -0.685 108.190 108.800 0.126 0.000 2.443 114 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 114 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 114 G C 1.396 176.482 174.900 0.310 0.000 1.131 114 G CA 0.651 45.857 45.100 0.178 0.000 0.775 114 G HN 0.520 nan 8.290 nan 0.000 0.547 115 W N 0.739 122.053 121.300 0.024 0.000 2.379 115 W HA 0.075 4.735 4.660 -0.000 0.000 0.307 115 W C 2.078 178.496 176.519 -0.169 0.000 1.200 115 W CA 1.000 58.240 57.345 -0.176 0.000 1.297 115 W CB -0.240 28.829 29.460 -0.652 0.000 1.140 115 W HN 0.122 nan 8.180 nan 0.000 0.507 116 F N 1.144 121.111 119.950 0.029 0.000 2.102 116 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 116 F C 2.350 178.074 175.800 -0.128 0.000 1.105 116 F CA 2.167 59.976 58.000 -0.318 0.000 1.239 116 F CB -1.287 37.532 39.000 -0.303 0.000 0.991 116 F HN -0.061 nan 8.300 nan 0.000 0.474 117 E N -0.383 119.926 120.200 0.182 0.000 2.085 117 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 117 E C 2.332 179.041 176.600 0.181 0.000 0.994 117 E CA 1.152 57.640 56.400 0.147 0.000 0.801 117 E CB -0.109 29.628 29.700 0.063 0.000 0.743 117 E HN 0.324 nan 8.360 nan 0.000 0.453 118 R N -0.095 120.500 120.500 0.158 0.000 2.173 118 R HA 0.022 4.362 4.340 -0.001 0.000 0.208 118 R C 2.142 178.528 176.300 0.144 0.000 1.035 118 R CA 0.594 56.812 56.100 0.197 0.000 1.004 118 R CB 0.312 30.732 30.300 0.200 0.000 0.917 118 R HN 0.093 nan 8.270 nan 0.000 0.462 119 V N -0.082 119.827 119.914 -0.008 0.000 2.795 119 V HA 0.009 4.129 4.120 -0.001 0.000 0.243 119 V C 0.600 176.893 176.094 0.332 0.000 1.069 119 V CA 0.682 62.941 62.300 -0.069 0.000 1.089 119 V CB -0.132 31.279 31.823 -0.686 0.000 0.756 119 V HN 0.028 nan 8.190 nan 0.000 0.471 120 F N 1.814 121.836 119.950 0.120 0.000 2.661 120 F HA 0.387 4.914 4.527 -0.000 0.000 0.356 120 F C 0.417 176.392 175.800 0.293 0.000 1.244 120 F CA -1.212 56.967 58.000 0.297 0.000 1.290 120 F CB -1.200 38.005 39.000 0.343 0.000 1.677 120 F HN 0.027 nan 8.300 nan 0.000 0.649 121 I N 0.669 121.439 120.570 0.334 0.000 2.532 121 I HA 0.288 4.458 4.170 -0.001 0.000 0.292 121 I C 1.283 177.269 176.117 -0.218 0.000 1.014 121 I CA -0.517 60.849 61.300 0.110 0.000 1.340 121 I CB 0.796 38.788 38.000 -0.013 0.000 1.422 121 I HN 0.427 nan 8.210 nan 0.000 0.528 122 G N 2.565 111.109 108.800 -0.427 0.000 2.562 122 G HA2 0.131 4.091 3.960 -0.001 0.000 0.233 122 G HA3 0.131 4.091 3.960 -0.001 0.000 0.233 122 G C 0.470 174.962 174.900 -0.680 0.000 1.266 122 G CA 0.197 44.664 45.100 -1.055 0.000 0.852 122 G HN 0.859 nan 8.290 nan 0.000 0.581 123 E N -0.439 119.323 120.200 -0.730 0.000 4.512 123 E HA -0.303 4.046 4.350 -0.001 0.000 0.162 123 E C 1.268 177.604 176.600 -0.441 0.000 1.118 123 E CA 2.126 58.280 56.400 -0.410 0.000 2.523 123 E CB -1.649 27.984 29.700 -0.111 0.000 1.694 123 E HN 0.553 nan 8.360 nan 0.000 0.524 124 F N 0.181 119.629 119.950 -0.837 0.000 2.149 124 F HA 0.263 4.790 4.527 -0.001 0.000 0.294 124 F C 1.944 177.335 175.800 -0.682 0.000 1.095 124 F CA 2.437 59.910 58.000 -0.878 0.000 1.276 124 F CB -0.397 37.820 39.000 -1.305 0.000 1.023 124 F HN 0.153 nan 8.300 nan 0.000 0.480 125 A N -1.724 120.558 122.820 -0.897 0.000 2.140 125 A HA 0.270 4.589 4.320 -0.001 0.000 0.209 125 A C -0.513 176.549 177.584 -0.870 0.000 1.181 125 A CA 0.666 52.012 52.037 -1.152 0.000 0.824 125 A CB -0.540 18.087 19.000 -0.622 0.000 0.879 125 A HN 0.610 nan 8.150 nan 0.000 0.480 126 Y N -4.088 115.793 120.300 -0.699 0.000 2.689 126 Y HA 0.712 5.262 4.550 -0.001 0.000 0.333 126 Y C -0.946 174.598 175.900 -0.594 0.000 1.208 126 Y CA -1.059 56.628 58.100 -0.688 0.000 1.055 126 Y CB 0.505 38.606 38.460 -0.598 0.000 1.304 126 Y HN -0.185 nan 8.280 nan 0.000 0.455 127 T N 1.577 115.828 114.554 -0.504 0.000 2.993 127 T HA 0.245 4.595 4.350 -0.001 0.000 0.312 127 T C -0.618 173.881 174.700 -0.335 0.000 1.115 127 T CA -0.557 61.258 62.100 -0.474 0.000 1.027 127 T CB 0.790 69.453 68.868 -0.341 0.000 1.116 127 T HN 0.670 nan 8.240 nan 0.000 0.464 128 Y N 0.882 121.187 120.300 0.009 0.000 2.439 128 Y HA 0.151 4.701 4.550 -0.001 0.000 0.292 128 Y C 2.427 178.317 175.900 -0.017 0.000 1.130 128 Y CA 0.628 58.744 58.100 0.027 0.000 1.254 128 Y CB -0.493 38.044 38.460 0.128 0.000 1.000 128 Y HN 0.790 nan 8.280 nan 0.000 0.554 129 A N -0.312 122.552 122.820 0.073 0.000 2.119 129 A HA 0.444 4.764 4.320 -0.001 0.000 0.216 129 A C 1.489 179.054 177.584 -0.033 0.000 1.152 129 A CA 0.891 52.948 52.037 0.033 0.000 0.708 129 A CB -0.404 18.606 19.000 0.017 0.000 0.805 129 A HN 0.216 nan 8.150 nan 0.000 0.460 130 A N -0.203 122.547 122.820 -0.116 0.000 3.410 130 A HA 0.616 4.935 4.320 -0.001 0.000 0.276 130 A C 0.019 177.426 177.584 -0.295 0.000 0.995 130 A CA -0.511 51.425 52.037 -0.167 0.000 0.934 130 A CB -0.272 18.617 19.000 -0.186 0.000 1.191 130 A HN 0.318 nan 8.150 nan 0.000 0.511 131 M N 0.385 119.819 119.600 -0.277 0.000 2.202 131 M HA 0.404 4.884 4.480 -0.001 0.000 0.316 131 M C 0.709 176.760 176.300 -0.415 0.000 1.138 131 M CA 0.190 55.156 55.300 -0.557 0.000 1.151 131 M CB 0.002 32.377 32.600 -0.375 0.000 1.422 131 M HN 0.606 nan 8.290 nan 0.000 0.471 132 Y N 0.006 119.938 120.300 -0.613 0.000 2.864 132 Y HA -0.459 4.091 4.550 -0.001 0.000 0.468 132 Y C 1.670 177.213 175.900 -0.595 0.000 1.175 132 Y CA 2.038 59.773 58.100 -0.608 0.000 2.601 132 Y CB -1.709 36.534 38.460 -0.361 0.000 1.207 132 Y HN 0.898 nan 8.280 nan 0.000 0.627 133 D N 0.511 120.775 120.400 -0.228 0.000 2.315 133 D HA -0.155 4.485 4.640 -0.001 0.000 0.211 133 D C 0.926 177.162 176.300 -0.107 0.000 0.977 133 D CA 2.250 56.181 54.000 -0.116 0.000 0.894 133 D CB -0.455 40.398 40.800 0.088 0.000 0.910 133 D HN 0.693 nan 8.370 nan 0.000 0.490 134 K N -0.018 120.296 120.400 -0.143 0.000 2.358 134 K HA 0.274 4.593 4.320 -0.001 0.000 0.197 134 K C 1.237 177.696 176.600 -0.236 0.000 1.025 134 K CA 0.079 56.280 56.287 -0.143 0.000 1.104 134 K CB 0.897 33.334 32.500 -0.105 0.000 0.855 134 K HN 0.146 nan 8.250 nan 0.000 0.531 135 G N 2.256 110.853 108.800 -0.339 0.000 2.699 135 G HA2 0.003 3.962 3.960 -0.001 0.000 0.246 135 G HA3 0.003 3.962 3.960 -0.001 0.000 0.246 135 G C -1.829 172.799 174.900 -0.454 0.000 1.219 135 G CA -1.000 43.820 45.100 -0.466 0.000 0.866 135 G HN -0.119 nan 8.290 nan 0.000 0.572 136 P HA -0.095 nan 4.420 nan 0.000 0.217 136 P C 0.750 177.767 177.300 -0.472 0.000 1.148 136 P CA 1.051 63.767 63.100 -0.639 0.000 0.828 136 P CB 0.055 31.151 31.700 -1.006 0.000 0.783 137 F N -1.124 118.515 119.950 -0.518 0.000 2.798 137 F HA 0.253 4.780 4.527 -0.001 0.000 0.291 137 F C 1.636 177.196 175.800 -0.400 0.000 1.174 137 F CA -0.660 56.980 58.000 -0.601 0.000 1.392 137 F CB -0.992 37.284 39.000 -1.205 0.000 0.966 137 F HN -0.172 nan 8.300 nan 0.000 0.509 138 R N -0.617 119.819 120.500 -0.106 0.000 2.127 138 R HA -0.114 4.225 4.340 -0.001 0.000 0.238 138 R C 1.736 178.058 176.300 0.036 0.000 1.134 138 R CA 1.518 57.595 56.100 -0.038 0.000 0.975 138 R CB -0.439 29.831 30.300 -0.050 0.000 0.865 138 R HN 0.115 nan 8.270 nan 0.000 0.447 139 S N 0.018 115.748 115.700 0.051 0.000 2.593 139 S HA 0.065 4.535 4.470 -0.001 0.000 0.217 139 S C 0.255 174.988 174.600 0.221 0.000 0.966 139 S CA 0.465 58.740 58.200 0.125 0.000 0.914 139 S CB 0.202 63.468 63.200 0.109 0.000 0.776 139 S HN 0.236 nan 8.310 nan 0.000 0.523 140 K N 1.063 121.570 120.400 0.178 0.000 2.211 140 K HA 0.536 4.856 4.320 -0.001 0.000 0.237 140 K C -0.600 176.259 176.600 0.431 0.000 1.002 140 K CA -0.679 55.800 56.287 0.321 0.000 0.885 140 K CB 1.161 33.757 32.500 0.160 0.000 1.136 140 K HN -0.069 nan 8.250 nan 0.000 0.448 141 K N 0.336 121.053 120.400 0.529 0.000 2.422 141 K HA 0.621 4.941 4.320 -0.001 0.000 0.251 141 K C -1.419 175.386 176.600 0.342 0.000 0.933 141 K CA -0.836 55.685 56.287 0.390 0.000 0.798 141 K CB 2.255 34.806 32.500 0.085 0.000 1.238 141 K HN 0.662 nan 8.250 nan 0.000 0.428 142 A N 1.693 124.595 122.820 0.136 0.000 2.401 142 A HA 0.801 5.121 4.320 -0.001 0.000 0.310 142 A C -1.192 176.446 177.584 0.091 0.000 1.075 142 A CA -0.694 51.292 52.037 -0.085 0.000 0.746 142 A CB 1.407 20.044 19.000 -0.604 0.000 1.277 142 A HN 0.354 nan 8.150 nan 0.000 0.425 143 V N 2.012 122.018 119.914 0.153 0.000 2.808 143 V HA 0.425 4.545 4.120 -0.001 0.000 0.308 143 V C -0.650 175.591 176.094 0.244 0.000 1.099 143 V CA -0.400 62.011 62.300 0.185 0.000 0.920 143 V CB 1.748 33.690 31.823 0.198 0.000 1.014 143 V HN 0.801 nan 8.190 nan 0.000 0.425 144 L N 2.655 123.984 121.223 0.177 0.000 2.289 144 L HA 0.643 4.983 4.340 -0.001 0.000 0.285 144 L C 0.222 177.036 176.870 -0.093 0.000 1.049 144 L CA -0.144 54.785 54.840 0.148 0.000 0.804 144 L CB 1.799 43.939 42.059 0.136 0.000 1.195 144 L HN 0.694 nan 8.230 nan 0.000 0.428 145 S N 4.643 120.208 115.700 -0.223 0.000 2.667 145 S HA 0.623 5.092 4.470 -0.001 0.000 0.304 145 S C -0.581 173.666 174.600 -0.588 0.000 1.135 145 S CA -0.514 57.403 58.200 -0.471 0.000 1.125 145 S CB 0.094 62.952 63.200 -0.571 0.000 0.996 145 S HN 0.424 nan 8.310 nan 0.000 0.474 146 I N 3.863 124.053 120.570 -0.634 0.000 2.562 146 I HA 0.494 4.663 4.170 -0.001 0.000 0.301 146 I C 0.328 176.144 176.117 -0.502 0.000 1.003 146 I CA -0.751 60.103 61.300 -0.742 0.000 1.127 146 I CB 2.390 39.953 38.000 -0.729 0.000 1.304 146 I HN 0.558 nan 8.210 nan 0.000 0.446 147 T N 0.360 114.684 114.554 -0.384 0.000 2.887 147 T HA 0.752 5.102 4.350 -0.001 0.000 0.288 147 T C -0.327 174.245 174.700 -0.213 0.000 1.021 147 T CA -0.697 61.256 62.100 -0.244 0.000 1.000 147 T CB 1.907 70.719 68.868 -0.094 0.000 1.034 147 T HN 0.760 nan 8.240 nan 0.000 0.467 148 T N -1.491 112.963 114.554 -0.167 0.000 2.901 148 T HA 0.698 5.048 4.350 -0.001 0.000 0.293 148 T C 1.173 175.870 174.700 -0.005 0.000 1.084 148 T CA -0.289 61.763 62.100 -0.080 0.000 1.008 148 T CB 1.501 70.361 68.868 -0.012 0.000 1.170 148 T HN 0.765 nan 8.240 nan 0.000 0.509 149 G N 0.097 108.902 108.800 0.009 0.000 2.441 149 G HA2 0.420 4.380 3.960 -0.001 0.000 0.212 149 G HA3 0.420 4.380 3.960 -0.001 0.000 0.212 149 G C 0.804 175.775 174.900 0.118 0.000 1.164 149 G CA 0.086 45.193 45.100 0.010 0.000 0.811 149 G HN 1.115 nan 8.290 nan 0.000 0.535 150 G N 0.628 109.552 108.800 0.206 0.000 2.483 150 G HA2 0.404 4.364 3.960 -0.001 0.000 0.248 150 G HA3 0.404 4.364 3.960 -0.001 0.000 0.248 150 G C 0.533 175.620 174.900 0.311 0.000 1.248 150 G CA 0.541 45.793 45.100 0.254 0.000 0.838 150 G HN 0.636 nan 8.290 nan 0.000 0.566 151 S N 0.749 116.533 115.700 0.141 0.000 2.600 151 S HA 0.349 4.819 4.470 -0.001 0.000 0.265 151 S C 1.794 176.335 174.600 -0.097 0.000 1.325 151 S CA 0.109 58.346 58.200 0.061 0.000 1.002 151 S CB 1.318 64.505 63.200 -0.023 0.000 0.921 151 S HN 0.995 nan 8.310 nan 0.000 0.554 152 G N 1.113 109.681 108.800 -0.386 0.000 2.440 152 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 152 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 152 G C 1.670 176.332 174.900 -0.396 0.000 1.154 152 G CA 1.056 45.605 45.100 -0.919 0.000 0.767 152 G HN 1.093 nan 8.290 nan 0.000 0.552 153 S N 0.394 115.960 115.700 -0.224 0.000 2.400 153 S HA -0.091 4.379 4.470 -0.001 0.000 0.232 153 S C 2.341 176.847 174.600 -0.157 0.000 1.025 153 S CA 1.532 59.642 58.200 -0.150 0.000 0.993 153 S CB -0.377 62.752 63.200 -0.118 0.000 0.808 153 S HN 0.359 nan 8.310 nan 0.000 0.478 154 M N -0.316 119.154 119.600 -0.217 0.000 2.279 154 M HA 0.008 4.488 4.480 -0.001 0.000 0.264 154 M C 0.915 177.009 176.300 -0.344 0.000 1.062 154 M CA 1.342 56.429 55.300 -0.355 0.000 1.099 154 M CB -0.343 31.949 32.600 -0.513 0.000 1.394 154 M HN 0.355 nan 8.290 nan 0.000 0.426 155 Y N -0.484 119.809 120.300 -0.011 0.000 2.485 155 Y HA 0.178 4.727 4.550 -0.001 0.000 0.260 155 Y C 1.514 177.428 175.900 0.024 0.000 1.173 155 Y CA -0.707 57.440 58.100 0.077 0.000 1.252 155 Y CB -0.264 38.277 38.460 0.134 0.000 1.123 155 Y HN 0.098 nan 8.280 nan 0.000 0.524 156 S N -0.846 114.890 115.700 0.060 0.000 2.661 156 S HA 0.163 4.633 4.470 -0.001 0.000 0.265 156 S C 1.268 175.896 174.600 0.047 0.000 1.225 156 S CA -0.614 57.609 58.200 0.040 0.000 0.986 156 S CB 0.580 63.772 63.200 -0.014 0.000 1.008 156 S HN 0.325 nan 8.310 nan 0.000 0.565 157 L N 0.491 121.736 121.223 0.037 0.000 2.187 157 L HA -0.139 4.200 4.340 -0.001 0.000 0.213 157 L C 2.222 179.099 176.870 0.012 0.000 1.100 157 L CA 1.101 55.960 54.840 0.032 0.000 0.765 157 L CB -0.689 41.387 42.059 0.027 0.000 0.904 157 L HN 0.713 nan 8.230 nan 0.000 0.437 158 Q N 0.019 119.817 119.800 -0.004 0.000 2.282 158 Q HA 0.214 4.554 4.340 -0.001 0.000 0.206 158 Q C 0.940 176.916 176.000 -0.041 0.000 0.878 158 Q CA 0.308 56.099 55.803 -0.020 0.000 0.944 158 Q CB 0.111 28.834 28.738 -0.024 0.000 1.100 158 Q HN 0.318 nan 8.270 nan 0.000 0.509 159 G N 1.554 110.325 108.800 -0.049 0.000 2.539 159 G HA2 0.323 4.283 3.960 -0.001 0.000 0.258 159 G HA3 0.323 4.283 3.960 -0.001 0.000 0.258 159 G C 0.894 175.729 174.900 -0.108 0.000 1.202 159 G CA -0.541 44.496 45.100 -0.104 0.000 0.851 159 G HN 0.110 nan 8.290 nan 0.000 0.556 160 I N -0.401 120.062 120.570 -0.179 0.000 2.361 160 I HA -0.115 4.055 4.170 -0.001 0.000 0.251 160 I C 2.027 178.108 176.117 -0.061 0.000 1.133 160 I CA 1.020 62.236 61.300 -0.140 0.000 1.413 160 I CB -0.826 37.063 38.000 -0.185 0.000 1.073 160 I HN 0.417 nan 8.210 nan 0.000 0.424 161 H N 1.393 120.413 119.070 -0.084 0.000 2.462 161 H HA 0.344 4.900 4.556 -0.001 0.000 0.292 161 H C 1.507 176.859 175.328 0.039 0.000 1.049 161 H CA 0.369 56.406 56.048 -0.019 0.000 1.334 161 H CB -0.569 29.099 29.762 -0.157 0.000 1.404 161 H HN 0.477 nan 8.280 nan 0.000 0.544 162 G N 0.535 109.419 108.800 0.140 0.000 2.661 162 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.685 162 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.685 162 G C -0.951 174.072 174.900 0.205 0.000 1.298 162 G CA -0.322 44.854 45.100 0.127 0.000 0.855 162 G HN 0.328 nan 8.290 nan 0.000 0.560 163 D N -0.089 120.404 120.400 0.156 0.000 2.472 163 D HA 0.253 4.893 4.640 -0.001 0.000 0.248 163 D C 1.651 178.096 176.300 0.242 0.000 1.174 163 D CA 0.240 54.343 54.000 0.172 0.000 0.883 163 D CB 0.921 41.783 40.800 0.103 0.000 1.149 163 D HN 0.580 nan 8.370 nan 0.000 0.488 164 M N 4.388 124.160 119.600 0.287 0.000 2.279 164 M HA -0.130 4.349 4.480 -0.001 0.000 0.264 164 M C 1.202 177.614 176.300 0.188 0.000 1.062 164 M CA 1.402 56.856 55.300 0.256 0.000 1.099 164 M CB -0.293 32.440 32.600 0.222 0.000 1.394 164 M HN 0.383 nan 8.290 nan 0.000 0.426 165 N N -0.312 118.488 118.700 0.168 0.000 2.149 165 N HA -0.143 4.597 4.740 -0.001 0.000 0.188 165 N C 1.683 177.312 175.510 0.198 0.000 1.019 165 N CA 1.817 54.964 53.050 0.162 0.000 0.857 165 N CB -0.311 38.249 38.487 0.122 0.000 0.997 165 N HN 0.331 nan 8.380 nan 0.000 0.426 166 V N 1.868 121.882 119.914 0.167 0.000 2.427 166 V HA -0.153 3.967 4.120 -0.001 0.000 0.248 166 V C 2.275 178.506 176.094 0.229 0.000 1.051 166 V CA 1.086 63.484 62.300 0.164 0.000 1.048 166 V CB -0.285 31.598 31.823 0.100 0.000 0.666 166 V HN 0.224 nan 8.190 nan 0.000 0.456 167 I N -0.530 120.175 120.570 0.226 0.000 2.252 167 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 167 I C 2.233 178.480 176.117 0.217 0.000 1.102 167 I CA 1.499 62.940 61.300 0.235 0.000 1.385 167 I CB -0.243 37.917 38.000 0.268 0.000 1.064 167 I HN 0.255 nan 8.210 nan 0.000 0.414 168 L N -0.452 120.897 121.223 0.209 0.000 2.141 168 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 168 L C 2.450 179.455 176.870 0.224 0.000 1.094 168 L CA 0.947 55.899 54.840 0.188 0.000 0.763 168 L CB -0.609 41.548 42.059 0.164 0.000 0.908 168 L HN 0.537 nan 8.230 nan 0.000 0.437 169 W N 2.890 124.255 121.300 0.109 0.000 2.301 169 W HA -0.228 4.432 4.660 -0.001 0.000 0.325 169 W C -0.649 175.927 176.519 0.095 0.000 1.250 169 W CA 2.133 59.552 57.345 0.123 0.000 1.261 169 W CB -1.589 27.933 29.460 0.103 0.000 1.157 169 W HN 0.113 nan 8.180 nan 0.000 0.473 170 P HA -0.203 nan 4.420 nan 0.000 0.217 170 P C 1.609 178.791 177.300 -0.198 0.000 1.148 170 P CA 2.333 65.374 63.100 -0.098 0.000 0.828 170 P CB -0.304 31.419 31.700 0.038 0.000 0.783 171 I N -1.258 119.233 120.570 -0.133 0.000 2.270 171 I HA -0.178 3.992 4.170 -0.001 0.000 0.239 171 I C 2.527 178.523 176.117 -0.201 0.000 1.080 171 I CA 1.219 62.401 61.300 -0.197 0.000 1.383 171 I CB -0.742 37.193 38.000 -0.107 0.000 1.097 171 I HN -0.114 nan 8.210 nan 0.000 0.420 172 Q N -0.073 119.673 119.800 -0.090 0.000 2.079 172 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 172 Q C 2.361 178.276 176.000 -0.140 0.000 0.974 172 Q CA 1.883 57.685 55.803 -0.002 0.000 0.840 172 Q CB -0.144 28.704 28.738 0.183 0.000 0.898 172 Q HN 0.400 nan 8.270 nan 0.000 0.430 173 S N -0.326 115.136 115.700 -0.398 0.000 2.371 173 S HA 0.003 4.473 4.470 -0.001 0.000 0.219 173 S C 1.961 176.353 174.600 -0.346 0.000 1.040 173 S CA 0.870 58.664 58.200 -0.678 0.000 0.958 173 S CB -0.328 61.959 63.200 -1.522 0.000 0.860 173 S HN 0.464 nan 8.310 nan 0.000 0.487 174 G N 1.195 109.751 108.800 -0.406 0.000 2.422 174 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.218 174 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.218 174 G C 1.303 176.032 174.900 -0.285 0.000 1.140 174 G CA 0.932 45.855 45.100 -0.295 0.000 0.775 174 G HN 0.553 nan 8.290 nan 0.000 0.545 175 I N -0.588 119.823 120.570 -0.265 0.000 2.962 175 I HA 0.152 4.321 4.170 -0.001 0.000 0.246 175 I C 2.552 178.676 176.117 0.012 0.000 1.091 175 I CA 0.057 61.211 61.300 -0.244 0.000 1.469 175 I CB -0.294 37.333 38.000 -0.621 0.000 1.324 175 I HN 0.026 nan 8.210 nan 0.000 0.461 176 L N 0.330 121.544 121.223 -0.014 0.000 1.988 176 L HA -0.229 4.111 4.340 -0.001 0.000 0.207 176 L C 2.793 179.835 176.870 0.288 0.000 1.071 176 L CA 1.800 56.778 54.840 0.230 0.000 0.744 176 L CB -0.922 41.187 42.059 0.084 0.000 0.893 176 L HN 0.333 nan 8.230 nan 0.000 0.433 177 H N -0.395 118.638 119.070 -0.063 0.000 2.457 177 H HA -0.202 4.354 4.556 -0.001 0.000 0.294 177 H C 1.906 177.188 175.328 -0.077 0.000 1.064 177 H CA 1.171 57.120 56.048 -0.164 0.000 1.330 177 H CB -0.133 29.149 29.762 -0.799 0.000 1.395 177 H HN 0.252 nan 8.280 nan 0.000 0.541 178 F N -0.150 119.585 119.950 -0.357 0.000 2.161 178 F HA -0.213 4.313 4.527 -0.001 0.000 0.300 178 F C 1.814 177.248 175.800 -0.609 0.000 1.089 178 F CA 1.345 58.835 58.000 -0.851 0.000 1.282 178 F CB -0.313 38.235 39.000 -0.753 0.000 1.010 178 F HN 0.202 nan 8.300 nan 0.000 0.485 179 C N 0.821 119.908 119.300 -0.356 0.000 2.626 179 C HA 0.427 4.886 4.460 -0.001 0.000 0.266 179 C C 1.950 176.629 174.990 -0.519 0.000 1.317 179 C CA 0.653 59.388 59.018 -0.472 0.000 1.716 179 C CB -1.044 26.528 27.740 -0.280 0.000 1.819 179 C HN 0.907 nan 8.230 nan 0.000 0.578 180 G N -0.083 108.477 108.800 -0.401 0.000 2.259 180 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 180 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 180 G C 0.073 174.933 174.900 -0.065 0.000 1.001 180 G CA -0.484 44.429 45.100 -0.311 0.000 0.627 180 G HN 0.327 nan 8.290 nan 0.000 0.501 181 F N 2.495 122.495 119.950 0.084 0.000 2.635 181 F HA 0.292 4.819 4.527 -0.000 0.000 0.379 181 F C 1.394 177.336 175.800 0.237 0.000 1.094 181 F CA 0.773 58.892 58.000 0.197 0.000 1.300 181 F CB 0.490 39.647 39.000 0.262 0.000 1.035 181 F HN 0.161 nan 8.300 nan 0.000 0.581 182 Q N 2.435 122.511 119.800 0.459 0.000 2.294 182 Q HA 0.359 4.699 4.340 -0.001 0.000 0.257 182 Q C -0.948 175.252 176.000 0.335 0.000 0.955 182 Q CA -0.589 55.417 55.803 0.339 0.000 0.936 182 Q CB 1.622 30.468 28.738 0.180 0.000 1.188 182 Q HN 0.342 nan 8.270 nan 0.000 0.420 183 V N 5.353 125.480 119.914 0.356 0.000 2.383 183 V HA 0.282 4.402 4.120 -0.001 0.000 0.275 183 V C 0.215 176.428 176.094 0.199 0.000 1.036 183 V CA -0.453 62.024 62.300 0.295 0.000 0.889 183 V CB 0.729 32.794 31.823 0.402 0.000 0.985 183 V HN 0.642 nan 8.190 nan 0.000 0.459 184 L N 3.488 124.798 121.223 0.146 0.000 2.421 184 L HA 0.429 4.768 4.340 -0.001 0.000 0.263 184 L C 0.780 177.708 176.870 0.097 0.000 1.122 184 L CA -0.686 54.217 54.840 0.104 0.000 0.804 184 L CB 0.608 42.725 42.059 0.097 0.000 1.150 184 L HN 0.604 nan 8.230 nan 0.000 0.457 185 E N 2.641 122.885 120.200 0.074 0.000 2.502 185 E HA 0.002 4.351 4.350 -0.001 0.000 0.261 185 E C -2.185 174.449 176.600 0.057 0.000 0.974 185 E CA -1.246 55.188 56.400 0.057 0.000 0.936 185 E CB -0.173 29.556 29.700 0.048 0.000 0.926 185 E HN 0.297 nan 8.360 nan 0.000 0.459 186 P HA -0.021 nan 4.420 nan 0.000 0.275 186 P C -0.854 176.390 177.300 -0.094 0.000 1.228 186 P CA -0.274 62.811 63.100 -0.026 0.000 0.786 186 P CB 0.784 32.460 31.700 -0.040 0.000 0.927 187 Q N 2.226 121.903 119.800 -0.205 0.000 2.377 187 Q HA 0.338 4.678 4.340 -0.001 0.000 0.249 187 Q C -0.997 174.776 176.000 -0.379 0.000 1.005 187 Q CA 0.011 55.617 55.803 -0.328 0.000 0.912 187 Q CB -0.435 27.867 28.738 -0.726 0.000 1.223 187 Q HN 0.370 nan 8.270 nan 0.000 0.459 188 L N 3.685 124.717 121.223 -0.319 0.000 2.265 188 L HA 0.483 4.822 4.340 -0.001 0.000 0.289 188 L C -0.285 176.311 176.870 -0.458 0.000 1.033 188 L CA -0.515 54.046 54.840 -0.466 0.000 0.814 188 L CB 1.527 43.278 42.059 -0.514 0.000 1.203 188 L HN 0.485 nan 8.230 nan 0.000 0.423 189 T N 2.304 116.582 114.554 -0.460 0.000 3.042 189 T HA 0.373 4.723 4.350 -0.001 0.000 0.356 189 T C -0.365 174.161 174.700 -0.291 0.000 1.233 189 T CA -0.408 61.516 62.100 -0.293 0.000 1.038 189 T CB -0.243 68.514 68.868 -0.185 0.000 1.089 189 T HN 0.105 nan 8.240 nan 0.000 0.531 190 Y N 2.012 122.262 120.300 -0.084 0.000 2.336 190 Y HA 0.214 4.763 4.550 -0.001 0.000 0.331 190 Y C 1.483 177.360 175.900 -0.039 0.000 1.211 190 Y CA -0.493 57.585 58.100 -0.037 0.000 1.346 190 Y CB 0.504 38.977 38.460 0.022 0.000 1.271 190 Y HN 0.834 nan 8.280 nan 0.000 0.538 191 S N 0.766 116.576 115.700 0.183 0.000 3.317 191 S HA -0.281 4.189 4.470 -0.001 0.000 0.358 191 S C 0.825 175.409 174.600 -0.026 0.000 0.945 191 S CA 0.542 58.801 58.200 0.098 0.000 1.279 191 S CB -1.797 61.513 63.200 0.184 0.000 0.905 191 S HN 0.720 nan 8.310 nan 0.000 0.507 192 I N 1.353 121.850 120.570 -0.122 0.000 2.567 192 I HA 0.113 4.283 4.170 -0.001 0.000 0.257 192 I C 2.071 178.038 176.117 -0.251 0.000 1.184 192 I CA 1.567 62.711 61.300 -0.260 0.000 1.451 192 I CB -0.820 36.964 38.000 -0.360 0.000 1.089 192 I HN 0.634 nan 8.210 nan 0.000 0.441 193 G N -1.169 107.484 108.800 -0.244 0.000 2.650 193 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.214 193 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.214 193 G C 1.148 175.803 174.900 -0.408 0.000 1.136 193 G CA 0.301 45.202 45.100 -0.331 0.000 0.789 193 G HN 0.517 nan 8.290 nan 0.000 0.536 194 H N -0.035 118.995 119.070 -0.067 0.000 2.581 194 H HA 0.203 4.759 4.556 -0.001 0.000 0.275 194 H C -0.099 175.191 175.328 -0.064 0.000 1.126 194 H CA -0.065 55.951 56.048 -0.053 0.000 1.097 194 H CB 0.399 30.139 29.762 -0.036 0.000 1.626 194 H HN 0.042 nan 8.280 nan 0.000 0.565 195 T N 3.428 117.965 114.554 -0.028 0.000 2.749 195 T HA 0.266 4.616 4.350 -0.001 0.000 0.287 195 T C -2.324 172.338 174.700 -0.064 0.000 0.970 195 T CA -1.408 60.656 62.100 -0.061 0.000 0.980 195 T CB 1.935 70.714 68.868 -0.149 0.000 0.924 195 T HN 0.026 nan 8.240 nan 0.000 0.456 196 P HA 0.097 nan 4.420 nan 0.000 0.266 196 P C 0.718 178.000 177.300 -0.030 0.000 1.193 196 P CA -0.119 62.967 63.100 -0.023 0.000 0.770 196 P CB 0.424 32.117 31.700 -0.011 0.000 0.836 197 A N 3.420 126.230 122.820 -0.017 0.000 1.903 197 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 197 A C 1.697 179.286 177.584 0.008 0.000 1.191 197 A CA 2.534 54.569 52.037 -0.004 0.000 0.638 197 A CB -1.556 17.447 19.000 0.005 0.000 0.823 197 A HN 0.719 nan 8.150 nan 0.000 0.451 198 D N 0.026 120.430 120.400 0.007 0.000 2.144 198 D HA 0.061 4.701 4.640 -0.001 0.000 0.200 198 D C 1.776 178.086 176.300 0.016 0.000 0.978 198 D CA 1.334 55.342 54.000 0.015 0.000 0.833 198 D CB -0.463 40.344 40.800 0.011 0.000 0.961 198 D HN 0.418 nan 8.370 nan 0.000 0.470 199 A N 0.610 123.431 122.820 0.001 0.000 1.930 199 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 199 A C 2.263 179.845 177.584 -0.002 0.000 1.175 199 A CA 1.145 53.180 52.037 -0.003 0.000 0.627 199 A CB -0.504 18.483 19.000 -0.021 0.000 0.815 199 A HN 0.108 nan 8.150 nan 0.000 0.443 200 R N -0.461 120.026 120.500 -0.022 0.000 2.120 200 R HA -0.072 4.268 4.340 -0.001 0.000 0.234 200 R C 1.822 178.219 176.300 0.162 0.000 1.123 200 R CA 1.280 57.378 56.100 -0.003 0.000 0.975 200 R CB -0.365 29.903 30.300 -0.053 0.000 0.866 200 R HN 0.459 nan 8.270 nan 0.000 0.446 201 I N 1.041 121.676 120.570 0.107 0.000 2.252 201 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 201 I C 2.118 178.296 176.117 0.102 0.000 1.102 201 I CA 1.390 62.754 61.300 0.106 0.000 1.385 201 I CB -1.036 37.002 38.000 0.064 0.000 1.064 201 I HN 0.160 nan 8.210 nan 0.000 0.414 202 Q N 0.319 120.167 119.800 0.081 0.000 2.297 202 Q HA 0.020 4.360 4.340 -0.001 0.000 0.204 202 Q C 2.354 178.415 176.000 0.101 0.000 0.962 202 Q CA 0.918 56.766 55.803 0.074 0.000 0.879 202 Q CB -0.109 28.659 28.738 0.051 0.000 0.947 202 Q HN 0.537 nan 8.270 nan 0.000 0.462 203 I N 0.224 120.873 120.570 0.131 0.000 2.252 203 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 203 I C 2.086 178.336 176.117 0.222 0.000 1.102 203 I CA 0.831 62.233 61.300 0.170 0.000 1.385 203 I CB -0.190 37.931 38.000 0.202 0.000 1.064 203 I HN 0.129 nan 8.210 nan 0.000 0.414 204 L N -0.010 121.353 121.223 0.233 0.000 2.027 204 L HA -0.169 4.171 4.340 -0.001 0.000 0.206 204 L C 2.630 179.587 176.870 0.145 0.000 1.074 204 L CA 1.119 56.057 54.840 0.163 0.000 0.745 204 L CB -0.637 41.469 42.059 0.078 0.000 0.898 204 L HN 0.188 nan 8.230 nan 0.000 0.433 205 E N 0.424 120.687 120.200 0.105 0.000 2.110 205 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 205 E C 2.183 178.835 176.600 0.086 0.000 0.988 205 E CA 1.346 57.789 56.400 0.070 0.000 0.804 205 E CB -0.387 29.345 29.700 0.053 0.000 0.745 205 E HN 0.513 nan 8.360 nan 0.000 0.458 206 G N 0.176 109.048 108.800 0.120 0.000 2.408 206 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 206 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 206 G C 1.462 176.484 174.900 0.203 0.000 1.150 206 G CA 0.499 45.678 45.100 0.130 0.000 0.776 206 G HN 0.377 nan 8.290 nan 0.000 0.542 207 W N 1.367 122.657 121.300 -0.017 0.000 2.381 207 W HA -0.022 4.637 4.660 -0.000 0.000 0.301 207 W C 2.315 178.798 176.519 -0.060 0.000 1.205 207 W CA 0.978 58.297 57.345 -0.044 0.000 1.285 207 W CB 0.156 29.577 29.460 -0.065 0.000 1.133 207 W HN 0.177 nan 8.180 nan 0.000 0.521 208 K N 0.246 120.613 120.400 -0.055 0.000 2.057 208 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 208 K C 2.117 178.621 176.600 -0.159 0.000 1.049 208 K CA 1.029 57.188 56.287 -0.214 0.000 0.931 208 K CB -0.376 32.055 32.500 -0.115 0.000 0.714 208 K HN -0.138 nan 8.250 nan 0.000 0.440 209 K N 1.419 121.788 120.400 -0.051 0.000 2.032 209 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 209 K C 2.107 178.688 176.600 -0.032 0.000 1.048 209 K CA 1.272 57.545 56.287 -0.024 0.000 0.927 209 K CB -0.196 32.316 32.500 0.020 0.000 0.712 209 K HN 0.098 nan 8.250 nan 0.000 0.441 210 R N 0.661 121.155 120.500 -0.010 0.000 2.096 210 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 210 R C 2.317 178.557 176.300 -0.100 0.000 1.127 210 R CA 1.065 57.167 56.100 0.005 0.000 0.968 210 R CB -0.225 30.155 30.300 0.134 0.000 0.861 210 R HN 0.136 nan 8.270 nan 0.000 0.440 211 L N 0.611 121.662 121.223 -0.286 0.000 2.362 211 L HA -0.091 4.248 4.340 -0.001 0.000 0.219 211 L C 1.939 178.695 176.870 -0.190 0.000 1.134 211 L CA 1.027 55.639 54.840 -0.380 0.000 0.807 211 L CB -0.268 41.386 42.059 -0.675 0.000 0.927 211 L HN 0.279 nan 8.230 nan 0.000 0.447 212 E N 0.245 120.383 120.200 -0.103 0.000 2.265 212 E HA -0.130 4.220 4.350 -0.001 0.000 0.196 212 E C 0.610 177.253 176.600 0.072 0.000 0.996 212 E CA 0.669 57.065 56.400 -0.008 0.000 0.832 212 E CB 0.113 29.810 29.700 -0.006 0.000 0.756 212 E HN 0.508 nan 8.360 nan 0.000 0.491 213 N N -0.107 118.635 118.700 0.070 0.000 2.307 213 N HA 0.039 4.779 4.740 -0.001 0.000 0.248 213 N C 0.861 176.458 175.510 0.147 0.000 1.322 213 N CA 0.018 53.144 53.050 0.126 0.000 0.861 213 N CB 0.652 39.193 38.487 0.090 0.000 1.303 213 N HN 0.055 nan 8.380 nan 0.000 0.498 214 I N 0.431 121.077 120.570 0.127 0.000 2.248 214 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 214 I C 1.981 178.231 176.117 0.222 0.000 1.107 214 I CA 1.468 62.840 61.300 0.121 0.000 1.373 214 I CB -0.028 37.980 38.000 0.014 0.000 1.055 214 I HN 0.357 nan 8.210 nan 0.000 0.418 215 W N 1.196 122.605 121.300 0.181 0.000 2.465 215 W HA -0.165 4.495 4.660 -0.001 0.000 0.268 215 W C 1.060 177.661 176.519 0.137 0.000 1.242 215 W CA 1.290 58.760 57.345 0.208 0.000 1.248 215 W CB -0.053 29.576 29.460 0.280 0.000 1.118 215 W HN 0.279 nan 8.180 nan 0.000 0.587 216 D N 0.203 120.705 120.400 0.170 0.000 2.339 216 D HA -0.000 4.639 4.640 -0.001 0.000 0.217 216 D C 0.111 176.422 176.300 0.018 0.000 1.050 216 D CA 0.413 54.459 54.000 0.077 0.000 0.856 216 D CB -0.045 40.828 40.800 0.122 0.000 0.922 216 D HN 0.255 nan 8.370 nan 0.000 0.518 217 E N 1.097 121.304 120.200 0.012 0.000 2.404 217 E HA 0.116 4.466 4.350 -0.001 0.000 0.261 217 E C -0.028 176.564 176.600 -0.014 0.000 1.074 217 E CA 0.330 56.737 56.400 0.011 0.000 0.917 217 E CB 0.776 30.494 29.700 0.031 0.000 0.965 217 E HN -0.113 nan 8.360 nan 0.000 0.433 218 T N 4.170 118.728 114.554 0.007 0.000 2.832 218 T HA 0.225 4.574 4.350 -0.001 0.000 0.296 218 T C -2.182 172.531 174.700 0.021 0.000 0.968 218 T CA -1.355 60.751 62.100 0.011 0.000 1.107 218 T CB 0.783 69.663 68.868 0.021 0.000 0.916 218 T HN 0.243 nan 8.240 nan 0.000 0.517 219 P HA 0.258 nan 4.420 nan 0.000 0.274 219 P C -0.057 177.269 177.300 0.043 0.000 1.237 219 P CA -0.652 62.481 63.100 0.055 0.000 0.793 219 P CB 0.493 32.244 31.700 0.085 0.000 0.977 220 L N 0.890 122.122 121.223 0.015 0.000 2.473 220 L HA 0.112 4.451 4.340 -0.001 0.000 0.268 220 L C 0.448 177.194 176.870 -0.206 0.000 1.215 220 L CA -0.167 54.606 54.840 -0.112 0.000 0.823 220 L CB -0.113 41.811 42.059 -0.225 0.000 1.099 220 L HN 0.386 nan 8.230 nan 0.000 0.483 221 Y N 1.593 121.683 120.300 -0.351 0.000 2.313 221 Y HA 0.449 4.999 4.550 -0.001 0.000 0.332 221 Y C -0.896 174.723 175.900 -0.470 0.000 1.071 221 Y CA -0.402 57.534 58.100 -0.274 0.000 1.169 221 Y CB 0.597 38.984 38.460 -0.123 0.000 1.192 221 Y HN 0.180 nan 8.280 nan 0.000 0.487 222 F N 3.607 123.056 119.950 -0.834 0.000 2.565 222 F HA 0.668 5.195 4.527 -0.001 0.000 0.313 222 F C 0.058 175.394 175.800 -0.773 0.000 1.091 222 F CA -1.167 56.495 58.000 -0.563 0.000 0.915 222 F CB 1.427 40.066 39.000 -0.602 0.000 1.208 222 F HN 0.657 nan 8.300 nan 0.000 0.453 223 A N 3.448 126.215 122.820 -0.089 0.000 2.520 223 A HA 0.451 4.770 4.320 -0.001 0.000 0.245 223 A C -2.468 175.186 177.584 0.116 0.000 1.072 223 A CA -0.969 51.084 52.037 0.026 0.000 0.761 223 A CB -0.659 18.454 19.000 0.188 0.000 1.004 223 A HN 0.432 nan 8.150 nan 0.000 0.499 224 P HA 0.107 nan 4.420 nan 0.000 0.271 224 P C 0.943 178.398 177.300 0.260 0.000 1.216 224 P CA 0.186 63.388 63.100 0.170 0.000 0.776 224 P CB 0.944 32.729 31.700 0.142 0.000 0.881 225 S N 0.478 116.313 115.700 0.225 0.000 2.474 225 S HA -0.144 4.325 4.470 -0.001 0.000 0.235 225 S C 1.653 176.427 174.600 0.291 0.000 0.997 225 S CA 1.182 59.547 58.200 0.275 0.000 0.949 225 S CB -1.214 62.083 63.200 0.162 0.000 0.766 225 S HN 0.504 nan 8.310 nan 0.000 0.517 226 S N 1.672 117.481 115.700 0.182 0.000 2.507 226 S HA 0.145 4.615 4.470 -0.001 0.000 0.235 226 S C 1.519 176.163 174.600 0.073 0.000 0.988 226 S CA 0.415 58.682 58.200 0.112 0.000 0.944 226 S CB -0.772 62.473 63.200 0.076 0.000 0.762 226 S HN 0.594 nan 8.310 nan 0.000 0.526 227 L N -0.453 120.807 121.223 0.061 0.000 2.558 227 L HA 0.369 4.708 4.340 -0.001 0.000 0.225 227 L C -0.260 176.376 176.870 -0.391 0.000 1.128 227 L CA 0.037 54.762 54.840 -0.191 0.000 0.868 227 L CB -0.193 41.662 42.059 -0.341 0.000 1.006 227 L HN 0.247 nan 8.230 nan 0.000 0.454 228 F N -1.155 118.791 119.950 -0.006 0.000 2.538 228 F HA 0.292 4.819 4.527 -0.001 0.000 0.325 228 F C 0.436 176.227 175.800 -0.015 0.000 1.066 228 F CA -1.212 56.791 58.000 0.005 0.000 0.946 228 F CB 0.897 39.929 39.000 0.054 0.000 1.199 228 F HN -0.207 nan 8.300 nan 0.000 0.473 229 D N 3.276 123.758 120.400 0.136 0.000 2.483 229 D HA 0.174 4.813 4.640 -0.001 0.000 0.220 229 D C 0.292 176.503 176.300 -0.149 0.000 1.173 229 D CA 0.135 54.127 54.000 -0.013 0.000 0.964 229 D CB 0.571 41.343 40.800 -0.046 0.000 1.046 229 D HN 0.403 nan 8.370 nan 0.000 0.517 230 L N 3.606 124.756 121.223 -0.123 0.000 2.869 230 L HA 0.002 4.342 4.340 -0.001 0.000 0.240 230 L C 0.709 177.178 176.870 -0.670 0.000 1.448 230 L CA 0.020 54.700 54.840 -0.266 0.000 1.158 230 L CB -1.085 40.986 42.059 0.020 0.000 1.497 230 L HN 0.230 nan 8.230 nan 0.000 0.447 231 N N -1.410 116.609 118.700 -1.136 0.000 2.308 231 N HA 0.131 4.870 4.740 -0.001 0.000 0.283 231 N C 0.209 175.127 175.510 -0.988 0.000 1.105 231 N CA -0.738 51.771 53.050 -0.902 0.000 0.840 231 N CB 1.045 39.322 38.487 -0.351 0.000 1.633 231 N HN -0.183 nan 8.380 nan 0.000 0.476 232 F N 1.103 120.870 119.950 -0.306 0.000 2.154 232 F HA -0.205 4.322 4.527 -0.001 0.000 0.301 232 F C 2.801 178.592 175.800 -0.015 0.000 1.087 232 F CA 1.817 59.857 58.000 0.066 0.000 1.274 232 F CB -0.450 38.643 39.000 0.155 0.000 1.009 232 F HN 0.622 nan 8.300 nan 0.000 0.485 233 Q N 0.962 120.826 119.800 0.106 0.000 2.096 233 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 233 Q C 1.975 177.984 176.000 0.014 0.000 0.982 233 Q CA 2.118 57.956 55.803 0.058 0.000 0.850 233 Q CB -0.643 28.111 28.738 0.027 0.000 0.901 233 Q HN 0.306 nan 8.270 nan 0.000 0.422 234 A N -0.897 121.882 122.820 -0.069 0.000 2.206 234 A HA 0.379 4.699 4.320 -0.001 0.000 0.211 234 A C 1.567 179.151 177.584 0.001 0.000 1.158 234 A CA 0.799 52.804 52.037 -0.054 0.000 0.761 234 A CB -0.789 18.149 19.000 -0.104 0.000 0.801 234 A HN 0.844 nan 8.150 nan 0.000 0.473 235 G N -1.927 106.899 108.800 0.043 0.000 2.153 235 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.252 235 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.252 235 G C 0.376 175.482 174.900 0.343 0.000 0.994 235 G CA 0.020 45.251 45.100 0.220 0.000 0.698 235 G HN 0.943 nan 8.290 nan 0.000 0.521 236 F N -2.333 117.665 119.950 0.079 0.000 3.090 236 F HA -0.219 4.308 4.527 -0.001 0.000 0.282 236 F C 1.281 177.204 175.800 0.205 0.000 0.923 236 F CA 1.067 59.126 58.000 0.099 0.000 0.977 236 F CB -1.799 37.228 39.000 0.044 0.000 0.954 236 F HN 0.421 nan 8.300 nan 0.000 0.695 237 L N -0.307 121.081 121.223 0.275 0.000 2.439 237 L HA 0.399 4.739 4.340 -0.001 0.000 0.259 237 L C 0.903 177.922 176.870 0.249 0.000 1.129 237 L CA -0.918 54.087 54.840 0.275 0.000 0.803 237 L CB 0.821 42.970 42.059 0.150 0.000 1.161 237 L HN 0.185 nan 8.230 nan 0.000 0.462 238 M N 1.311 120.979 119.600 0.115 0.000 2.245 238 M HA 0.083 4.563 4.480 -0.001 0.000 0.344 238 M C -0.088 176.125 176.300 -0.145 0.000 1.170 238 M CA 0.085 55.237 55.300 -0.246 0.000 1.135 238 M CB 0.348 32.735 32.600 -0.356 0.000 1.574 238 M HN 0.352 nan 8.290 nan 0.000 0.452 239 K N 3.586 123.875 120.400 -0.184 0.000 2.489 239 K HA -0.096 4.223 4.320 -0.001 0.000 0.278 239 K C 0.794 177.343 176.600 -0.086 0.000 1.000 239 K CA 0.198 56.424 56.287 -0.101 0.000 1.012 239 K CB 0.496 32.938 32.500 -0.097 0.000 0.903 239 K HN 0.619 nan 8.250 nan 0.000 0.485 240 K N 2.847 123.216 120.400 -0.051 0.000 2.074 240 K HA -0.273 4.047 4.320 -0.001 0.000 0.209 240 K C 1.073 177.648 176.600 -0.042 0.000 1.048 240 K CA 2.104 58.368 56.287 -0.038 0.000 0.926 240 K CB 0.155 32.640 32.500 -0.024 0.000 0.713 240 K HN 0.504 nan 8.250 nan 0.000 0.444 241 E N 0.078 120.252 120.200 -0.043 0.000 2.058 241 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 241 E C 1.980 178.551 176.600 -0.049 0.000 0.997 241 E CA 1.575 57.952 56.400 -0.038 0.000 0.801 241 E CB -0.221 29.459 29.700 -0.034 0.000 0.746 241 E HN 0.077 nan 8.360 nan 0.000 0.450 242 V N 1.286 121.155 119.914 -0.074 0.000 2.343 242 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 242 V C 2.312 178.355 176.094 -0.085 0.000 1.051 242 V CA 2.002 64.246 62.300 -0.094 0.000 1.036 242 V CB -0.658 31.067 31.823 -0.163 0.000 0.654 242 V HN 0.273 nan 8.190 nan 0.000 0.451 243 Q N -0.307 119.442 119.800 -0.085 0.000 2.096 243 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 243 Q C 2.088 178.065 176.000 -0.038 0.000 0.982 243 Q CA 1.812 57.578 55.803 -0.062 0.000 0.850 243 Q CB -0.312 28.396 28.738 -0.050 0.000 0.901 243 Q HN 0.659 nan 8.270 nan 0.000 0.422 244 D N 0.681 121.061 120.400 -0.033 0.000 2.144 244 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 244 D C 1.624 177.912 176.300 -0.020 0.000 0.978 244 D CA 1.042 55.028 54.000 -0.023 0.000 0.833 244 D CB -0.082 40.706 40.800 -0.020 0.000 0.961 244 D HN 0.373 nan 8.370 nan 0.000 0.470 245 E N 0.593 120.778 120.200 -0.025 0.000 2.153 245 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 245 E C 1.732 178.324 176.600 -0.014 0.000 0.988 245 E CA 0.657 57.046 56.400 -0.019 0.000 0.811 245 E CB 0.092 29.779 29.700 -0.022 0.000 0.746 245 E HN 0.256 nan 8.360 nan 0.000 0.466 246 E N 0.698 120.887 120.200 -0.018 0.000 2.385 246 E HA -0.066 4.284 4.350 -0.001 0.000 0.194 246 E C 1.647 178.244 176.600 -0.004 0.000 1.013 246 E CA 0.223 56.618 56.400 -0.008 0.000 0.866 246 E CB 0.079 29.771 29.700 -0.013 0.000 0.832 246 E HN 0.151 nan 8.360 nan 0.000 0.500 247 K N 1.119 121.514 120.400 -0.010 0.000 2.218 247 K HA -0.123 4.196 4.320 -0.001 0.000 0.205 247 K C 1.544 178.138 176.600 -0.009 0.000 1.046 247 K CA 0.916 57.198 56.287 -0.009 0.000 0.933 247 K CB 0.133 32.627 32.500 -0.010 0.000 0.728 247 K HN -0.094 nan 8.250 nan 0.000 0.454 248 N N 0.714 119.410 118.700 -0.007 0.000 2.230 248 N HA 0.020 4.759 4.740 -0.001 0.000 0.202 248 N C -0.862 174.644 175.510 -0.007 0.000 1.119 248 N CA 0.167 53.212 53.050 -0.009 0.000 0.851 248 N CB 0.501 38.984 38.487 -0.007 0.000 0.990 248 N HN 0.138 nan 8.380 nan 0.000 0.497 249 K N 0.725 121.126 120.400 0.001 0.000 2.144 249 K HA 0.111 4.431 4.320 -0.001 0.000 0.270 249 K C 1.096 177.689 176.600 -0.012 0.000 1.005 249 K CA -0.388 55.908 56.287 0.014 0.000 0.932 249 K CB 2.091 34.616 32.500 0.040 0.000 1.021 249 K HN -0.082 nan 8.250 nan 0.000 0.462 250 K N 1.783 122.161 120.400 -0.037 0.000 2.116 250 K HA 0.013 4.333 4.320 -0.001 0.000 0.203 250 K C -0.263 176.151 176.600 -0.311 0.000 1.052 250 K CA 1.008 57.174 56.287 -0.202 0.000 0.952 250 K CB 0.203 32.513 32.500 -0.316 0.000 0.729 250 K HN 0.351 nan 8.250 nan 0.000 0.446 251 F N 0.609 120.561 119.950 0.002 0.000 2.425 251 F HA 0.387 4.913 4.527 -0.001 0.000 0.331 251 F C 1.176 176.989 175.800 0.022 0.000 1.085 251 F CA -0.653 57.352 58.000 0.010 0.000 1.028 251 F CB 1.325 40.324 39.000 -0.002 0.000 1.177 251 F HN 0.016 nan 8.300 nan 0.000 0.487 252 G N 1.527 110.472 108.800 0.242 0.000 2.588 252 G HA2 0.296 4.256 3.960 -0.001 0.000 0.278 252 G HA3 0.296 4.256 3.960 -0.001 0.000 0.278 252 G C 0.696 175.706 174.900 0.183 0.000 1.307 252 G CA -0.565 44.641 45.100 0.176 0.000 1.016 252 G HN 0.699 nan 8.290 nan 0.000 0.503 253 L N -0.271 121.063 121.223 0.185 0.000 2.270 253 L HA 0.213 4.552 4.340 -0.001 0.000 0.210 253 L C 1.418 178.469 176.870 0.303 0.000 1.104 253 L CA 1.020 56.005 54.840 0.243 0.000 0.804 253 L CB -0.423 41.802 42.059 0.277 0.000 0.937 253 L HN 0.681 nan 8.230 nan 0.000 0.450 254 S N -3.580 112.254 115.700 0.222 0.000 2.671 254 S HA 0.213 4.683 4.470 -0.001 0.000 0.270 254 S C 0.392 174.948 174.600 -0.074 0.000 1.166 254 S CA -0.422 57.861 58.200 0.139 0.000 0.868 254 S CB 1.131 64.487 63.200 0.259 0.000 1.190 254 S HN -0.282 nan 8.310 nan 0.000 0.494 255 V N 1.509 121.248 119.914 -0.292 0.000 2.237 255 V HA 0.016 4.136 4.120 -0.001 0.000 0.245 255 V C 2.779 178.388 176.094 -0.810 0.000 1.046 255 V CA 2.735 64.743 62.300 -0.488 0.000 1.007 255 V CB -1.514 30.045 31.823 -0.440 0.000 0.638 255 V HN 1.064 nan 8.190 nan 0.000 0.445 256 G N -1.524 106.141 108.800 -1.890 0.000 2.448 256 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.218 256 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.218 256 G C 0.784 175.275 174.900 -0.682 0.000 1.135 256 G CA 0.363 44.664 45.100 -1.332 0.000 0.784 256 G HN 0.685 nan 8.290 nan 0.000 0.543 257 H N -0.642 118.273 119.070 -0.258 0.000 2.499 257 H HA 0.267 4.823 4.556 -0.001 0.000 0.262 257 H C 1.234 176.502 175.328 -0.100 0.000 1.363 257 H CA -0.349 55.638 56.048 -0.102 0.000 1.072 257 H CB 0.118 29.948 29.762 0.113 0.000 1.602 257 H HN 0.629 nan 8.280 nan 0.000 0.526 258 H N -0.638 118.430 119.070 -0.003 0.000 2.529 258 H HA 0.037 4.593 4.556 -0.000 0.000 0.277 258 H C 1.040 176.393 175.328 0.042 0.000 0.999 258 H CA 0.395 56.449 56.048 0.010 0.000 1.256 258 H CB 0.032 29.766 29.762 -0.046 0.000 1.402 258 H HN 0.317 nan 8.280 nan 0.000 0.566 259 L N -0.033 121.054 121.223 -0.226 0.000 4.001 259 L HA -0.280 4.059 4.340 -0.001 0.000 0.413 259 L C 1.462 178.369 176.870 0.063 0.000 1.185 259 L CA 0.675 55.474 54.840 -0.069 0.000 0.963 259 L CB -1.886 40.181 42.059 0.013 0.000 1.976 259 L HN 0.875 nan 8.230 nan 0.000 0.939 260 G N -1.388 107.583 108.800 0.284 0.000 2.159 260 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.256 260 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.256 260 G C 0.433 175.417 174.900 0.139 0.000 0.977 260 G CA 0.958 46.202 45.100 0.240 0.000 0.652 260 G HN 0.502 nan 8.290 nan 0.000 0.531 261 K N -0.272 120.215 120.400 0.145 0.000 2.401 261 K HA 0.680 5.000 4.320 -0.001 0.000 0.255 261 K C 0.309 176.932 176.600 0.037 0.000 1.062 261 K CA -0.498 55.815 56.287 0.044 0.000 0.999 261 K CB 0.565 33.074 32.500 0.016 0.000 1.415 261 K HN 0.065 nan 8.250 nan 0.000 0.576 262 S N 0.847 116.530 115.700 -0.027 0.000 2.565 262 S HA 0.240 4.709 4.470 -0.001 0.000 0.276 262 S C 0.184 174.924 174.600 0.233 0.000 1.326 262 S CA -0.503 57.715 58.200 0.030 0.000 1.045 262 S CB 0.074 63.168 63.200 -0.175 0.000 0.918 262 S HN 0.243 nan 8.310 nan 0.000 0.505 263 I N 4.391 125.079 120.570 0.197 0.000 2.395 263 I HA 0.230 4.400 4.170 -0.001 0.000 0.289 263 I C -2.121 174.121 176.117 0.208 0.000 1.023 263 I CA -2.270 59.135 61.300 0.174 0.000 1.350 263 I CB 0.712 38.749 38.000 0.061 0.000 1.409 263 I HN 0.325 nan 8.210 nan 0.000 0.507 264 P HA 0.030 nan 4.420 nan 0.000 0.268 264 P C -0.525 176.728 177.300 -0.079 0.000 1.204 264 P CA -0.110 62.913 63.100 -0.129 0.000 0.768 264 P CB 0.264 31.877 31.700 -0.146 0.000 0.842 265 T N 3.118 117.591 114.554 -0.134 0.000 2.905 265 T HA -0.048 4.302 4.350 -0.001 0.000 0.299 265 T C 0.387 175.067 174.700 -0.034 0.000 1.024 265 T CA 0.339 62.406 62.100 -0.055 0.000 1.151 265 T CB -0.465 68.363 68.868 -0.067 0.000 0.987 265 T HN 0.529 nan 8.240 nan 0.000 0.535 266 D N 1.672 122.076 120.400 0.008 0.000 2.702 266 D HA -0.193 4.447 4.640 -0.001 0.000 0.233 266 D C 1.141 177.452 176.300 0.018 0.000 1.164 266 D CA 0.593 54.608 54.000 0.025 0.000 0.638 266 D CB -1.071 39.742 40.800 0.022 0.000 1.041 266 D HN 0.751 nan 8.370 nan 0.000 0.422 267 N N 0.221 118.935 118.700 0.023 0.000 2.149 267 N HA -0.210 4.529 4.740 -0.001 0.000 0.188 267 N C 1.289 176.812 175.510 0.022 0.000 1.019 267 N CA 1.437 54.503 53.050 0.027 0.000 0.857 267 N CB 0.175 38.697 38.487 0.057 0.000 0.997 267 N HN 0.164 nan 8.380 nan 0.000 0.426 268 Q N -0.768 119.076 119.800 0.073 0.000 2.280 268 Q HA 0.242 4.582 4.340 -0.001 0.000 0.201 268 Q C 1.001 177.039 176.000 0.064 0.000 0.890 268 Q CA 0.143 55.998 55.803 0.087 0.000 0.947 268 Q CB 0.750 29.611 28.738 0.205 0.000 1.081 268 Q HN 0.585 nan 8.270 nan 0.000 0.502 269 I N -0.949 119.650 120.570 0.047 0.000 4.338 269 I HA 0.078 4.247 4.170 -0.001 0.000 0.315 269 I C 0.138 176.272 176.117 0.028 0.000 1.262 269 I CA 0.278 61.603 61.300 0.043 0.000 1.298 269 I CB 0.669 38.705 38.000 0.060 0.000 1.257 269 I HN -0.200 nan 8.210 nan 0.000 0.444 270 K N 1.718 122.128 120.400 0.017 0.000 2.316 270 K HA 0.665 4.985 4.320 -0.001 0.000 0.251 270 K C -0.594 176.005 176.600 -0.002 0.000 0.934 270 K CA -0.467 55.826 56.287 0.010 0.000 0.802 270 K CB 2.542 35.046 32.500 0.006 0.000 1.171 270 K HN -0.034 nan 8.250 nan 0.000 0.426 271 A N 1.850 124.672 122.820 0.004 0.000 2.280 271 A HA 0.516 4.836 4.320 -0.001 0.000 0.268 271 A C -0.430 177.151 177.584 -0.006 0.000 1.111 271 A CA -0.070 51.970 52.037 0.005 0.000 0.814 271 A CB 0.079 19.089 19.000 0.017 0.000 1.093 271 A HN 0.786 nan 8.150 nan 0.000 0.498 272 R N -0.507 119.993 120.500 0.000 0.000 1.880 272 R HA -0.082 4.258 4.340 -0.001 0.000 0.387 272 R C -1.161 175.091 176.300 -0.080 0.000 1.166 272 R CA 0.769 56.853 56.100 -0.027 0.000 0.844 272 R CB -1.367 28.914 30.300 -0.033 0.000 2.694 272 R HN 0.894 nan 8.270 nan 0.000 0.489 273 K N 0.000 120.318 120.400 -0.137 0.000 2.780 273 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 273 K CA 0.000 56.078 56.287 -0.348 0.000 0.838 273 K CB 0.000 32.304 32.500 -0.327 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543