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 2dul_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIEVQEGKAK ILIPXXXXXX XXPVFYNPRM ALNRDIVVVL LNILNPKIVL DATA SEQUENCE DALSATGIRG IRFALETPAE EVWLNDISED AYELMKRNVM LNFDGELRES DATA SEQUENCE KGRAILKGEK TIVINHDDAN RLMAERHRYF HFIDLDPFGS PMEFLDTALR DATA SEQUENCE SAKRRGILGV TATDGAPLCG AHPRACLRKY LAVPLRGELC HEVGTRILVG DATA SEQUENCE VIARYAAKYD LGIDVILAYY KDHYFRAFVK LKDGARKGDE TLEKLGYIYF DATA SEQUENCE DDKTGKFELE QGFLPTRPNA YGPVWLGPLK DEKIVSKMVK EAESLSLARK DATA SEQUENCE KQALKLLKMI DQELDIPLFY DTHAIGRRLK IETKKVEEII SALREQGYEA DATA SEQUENCE TRTHFSPTGI KTSAPYEVFI ETIKR 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.849 176.870 -0.035 0.000 1.165 3 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 3 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 4 I N 1.858 122.403 120.570 -0.042 0.000 2.577 4 I HA 0.493 4.663 4.170 -0.001 0.000 0.305 4 I C 0.134 176.209 176.117 -0.071 0.000 0.986 4 I CA -0.689 60.583 61.300 -0.047 0.000 1.189 4 I CB 1.865 39.843 38.000 -0.036 0.000 1.355 4 I HN 0.586 nan 8.210 nan 0.000 0.476 5 E N 4.742 124.901 120.200 -0.067 0.000 2.156 5 E HA 0.561 4.910 4.350 -0.001 0.000 0.279 5 E C -1.297 175.249 176.600 -0.090 0.000 0.965 5 E CA -0.658 55.691 56.400 -0.085 0.000 0.789 5 E CB 1.606 31.265 29.700 -0.068 0.000 1.098 5 E HN 0.505 nan 8.360 nan 0.000 0.397 6 V N 0.969 120.806 119.914 -0.129 0.000 3.102 6 V HA 0.580 4.699 4.120 -0.001 0.000 0.312 6 V C -1.018 175.003 176.094 -0.122 0.000 1.135 6 V CA -0.990 61.239 62.300 -0.119 0.000 1.022 6 V CB 1.734 33.465 31.823 -0.154 0.000 1.056 6 V HN 0.802 nan 8.190 nan 0.000 0.436 7 Q N 0.926 120.682 119.800 -0.075 0.000 2.356 7 Q HA 0.627 4.967 4.340 -0.001 0.000 0.270 7 Q C -1.239 174.747 176.000 -0.023 0.000 1.058 7 Q CA -0.483 55.284 55.803 -0.060 0.000 0.802 7 Q CB 2.358 31.068 28.738 -0.047 0.000 1.303 7 Q HN 1.006 nan 8.270 nan 0.000 0.444 8 E N 3.186 123.375 120.200 -0.017 0.000 2.281 8 E HA 0.493 4.843 4.350 -0.001 0.000 0.266 8 E C -0.116 176.490 176.600 0.010 0.000 0.893 8 E CA 0.137 56.551 56.400 0.023 0.000 0.798 8 E CB 0.917 30.663 29.700 0.077 0.000 1.245 8 E HN 0.930 nan 8.360 nan 0.000 0.410 9 G N 4.553 113.359 108.800 0.010 0.000 2.550 9 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.277 9 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.277 9 G C 0.456 175.350 174.900 -0.010 0.000 1.190 9 G CA 0.338 45.441 45.100 0.006 0.000 0.971 9 G HN 0.599 nan 8.290 nan 0.000 0.559 10 K N 1.269 121.662 120.400 -0.012 0.000 2.487 10 K HA 0.480 4.800 4.320 -0.001 0.000 0.192 10 K C 1.076 177.640 176.600 -0.059 0.000 1.027 10 K CA 0.588 56.855 56.287 -0.035 0.000 1.054 10 K CB 0.261 32.743 32.500 -0.031 0.000 0.824 10 K HN 0.776 nan 8.250 nan 0.000 0.510 11 A N 1.745 124.536 122.820 -0.048 0.000 2.306 11 A HA 0.362 4.681 4.320 -0.001 0.000 0.314 11 A C -0.659 176.878 177.584 -0.078 0.000 1.164 11 A CA -0.525 51.471 52.037 -0.068 0.000 0.822 11 A CB 0.544 19.518 19.000 -0.043 0.000 1.130 11 A HN 0.065 nan 8.150 nan 0.000 0.496 12 K N 1.995 122.338 120.400 -0.095 0.000 2.358 12 K HA 0.606 4.926 4.320 -0.001 0.000 0.260 12 K C -0.895 175.640 176.600 -0.109 0.000 0.956 12 K CA -0.129 56.099 56.287 -0.098 0.000 0.834 12 K CB 1.647 34.092 32.500 -0.091 0.000 1.102 12 K HN 0.748 nan 8.250 nan 0.000 0.431 13 I N -0.489 119.997 120.570 -0.140 0.000 3.074 13 I HA 0.539 4.708 4.170 -0.001 0.000 0.310 13 I C -1.224 174.790 176.117 -0.172 0.000 1.153 13 I CA -1.429 59.777 61.300 -0.157 0.000 0.993 13 I CB 1.607 39.484 38.000 -0.204 0.000 1.237 13 I HN 0.347 nan 8.210 nan 0.000 0.443 14 L N 4.137 125.270 121.223 -0.150 0.000 2.317 14 L HA 0.662 5.002 4.340 -0.001 0.000 0.281 14 L C -0.376 176.404 176.870 -0.151 0.000 1.024 14 L CA -0.788 53.973 54.840 -0.131 0.000 0.810 14 L CB 1.745 43.751 42.059 -0.089 0.000 1.240 14 L HN 0.605 nan 8.230 nan 0.000 0.427 15 I N 0.627 121.111 120.570 -0.145 0.000 2.785 15 I HA 0.693 4.862 4.170 -0.001 0.000 0.302 15 I C -2.586 173.499 176.117 -0.055 0.000 1.069 15 I CA -2.370 58.859 61.300 -0.120 0.000 1.045 15 I CB 2.381 40.276 38.000 -0.175 0.000 1.236 15 I HN 0.294 nan 8.210 nan 0.000 0.429 26 V N 0.580 120.566 119.914 0.120 0.000 2.569 26 V HA 0.406 4.526 4.120 -0.001 0.000 0.301 26 V C -0.486 175.750 176.094 0.237 0.000 1.044 26 V CA -0.554 61.851 62.300 0.174 0.000 0.874 26 V CB 1.661 33.553 31.823 0.115 0.000 1.002 26 V HN 0.550 nan 8.190 nan 0.000 0.424 27 F N 5.727 125.787 119.950 0.183 0.000 2.529 27 F HA 0.506 5.033 4.527 -0.001 0.000 0.365 27 F C -0.666 175.283 175.800 0.248 0.000 1.102 27 F CA 0.132 58.259 58.000 0.212 0.000 1.271 27 F CB 0.349 39.558 39.000 0.348 0.000 1.120 27 F HN 0.568 nan 8.300 nan 0.000 0.579 28 Y N 6.525 126.380 120.300 -0.741 0.000 2.401 28 Y HA 0.326 4.876 4.550 -0.000 0.000 0.330 28 Y C -1.683 173.738 175.900 -0.798 0.000 1.071 28 Y CA -1.345 56.404 58.100 -0.586 0.000 1.049 28 Y CB 0.881 39.184 38.460 -0.261 0.000 1.239 28 Y HN 0.620 nan 8.280 nan 0.000 0.437 29 N N 8.390 126.270 118.700 -1.367 0.000 2.524 29 N HA 0.388 5.127 4.740 -0.001 0.000 0.261 29 N C -2.298 172.657 175.510 -0.926 0.000 0.998 29 N CA -2.517 49.973 53.050 -0.932 0.000 0.915 29 N CB 2.324 40.546 38.487 -0.441 0.000 1.187 29 N HN 0.416 nan 8.380 nan 0.000 0.507 30 P HA -0.116 nan 4.420 nan 0.000 0.220 30 P C 0.705 177.884 177.300 -0.202 0.000 1.148 30 P CA 0.901 63.758 63.100 -0.405 0.000 0.803 30 P CB 0.554 32.178 31.700 -0.127 0.000 0.782 31 R N -1.007 119.391 120.500 -0.170 0.000 2.241 31 R HA 0.068 4.408 4.340 -0.001 0.000 0.224 31 R C 1.985 178.257 176.300 -0.046 0.000 1.101 31 R CA 0.808 56.869 56.100 -0.065 0.000 0.995 31 R CB -0.421 29.866 30.300 -0.021 0.000 0.870 31 R HN 0.193 nan 8.270 nan 0.000 0.463 32 M N -0.321 119.208 119.600 -0.118 0.000 2.561 32 M HA 0.132 4.612 4.480 -0.001 0.000 0.238 32 M C 1.757 178.024 176.300 -0.056 0.000 1.131 32 M CA 0.214 55.455 55.300 -0.099 0.000 1.046 32 M CB -0.032 32.485 32.600 -0.140 0.000 1.532 32 M HN 0.114 nan 8.290 nan 0.000 0.497 33 A N 0.530 123.325 122.820 -0.042 0.000 1.969 33 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 33 A C 2.110 179.715 177.584 0.035 0.000 1.169 33 A CA 1.125 53.168 52.037 0.010 0.000 0.635 33 A CB -0.572 18.442 19.000 0.022 0.000 0.810 33 A HN 0.441 nan 8.150 nan 0.000 0.445 34 L N 0.792 122.040 121.223 0.041 0.000 2.017 34 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 34 L C 2.088 179.026 176.870 0.113 0.000 1.073 34 L CA 2.521 57.399 54.840 0.064 0.000 0.745 34 L CB -0.836 41.264 42.059 0.069 0.000 0.894 34 L HN 0.521 nan 8.230 nan 0.000 0.432 35 N N 0.283 119.066 118.700 0.139 0.000 2.069 35 N HA -0.256 4.484 4.740 -0.001 0.000 0.191 35 N C 2.027 177.646 175.510 0.182 0.000 1.031 35 N CA 1.893 55.053 53.050 0.184 0.000 0.852 35 N CB -0.094 38.374 38.487 -0.033 0.000 1.018 35 N HN 0.445 nan 8.380 nan 0.000 0.423 36 R N 0.136 120.705 120.500 0.115 0.000 2.115 36 R HA -0.053 4.287 4.340 -0.001 0.000 0.230 36 R C 1.577 177.968 176.300 0.151 0.000 1.111 36 R CA 1.102 57.285 56.100 0.140 0.000 0.976 36 R CB -0.129 30.211 30.300 0.067 0.000 0.870 36 R HN 0.292 nan 8.270 nan 0.000 0.445 37 D N 0.767 121.228 120.400 0.103 0.000 2.104 37 D HA -0.147 4.492 4.640 -0.001 0.000 0.194 37 D C 1.921 178.258 176.300 0.062 0.000 0.994 37 D CA 1.018 55.060 54.000 0.070 0.000 0.830 37 D CB -0.061 40.761 40.800 0.037 0.000 0.959 37 D HN 0.058 nan 8.370 nan 0.000 0.452 38 I N 0.791 121.412 120.570 0.085 0.000 2.163 38 I HA -0.192 3.978 4.170 -0.001 0.000 0.243 38 I C 2.671 178.792 176.117 0.007 0.000 1.085 38 I CA 0.782 62.114 61.300 0.053 0.000 1.347 38 I CB -1.339 36.762 38.000 0.168 0.000 1.044 38 I HN -0.045 nan 8.210 nan 0.000 0.408 39 V N 0.481 120.481 119.914 0.143 0.000 2.427 39 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 39 V C 2.587 178.662 176.094 -0.031 0.000 1.051 39 V CA 1.442 63.784 62.300 0.070 0.000 1.048 39 V CB -0.082 32.011 31.823 0.449 0.000 0.666 39 V HN 0.182 nan 8.190 nan 0.000 0.456 40 V N -0.164 119.811 119.914 0.101 0.000 2.343 40 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 40 V C 2.517 178.580 176.094 -0.053 0.000 1.051 40 V CA 2.204 64.544 62.300 0.067 0.000 1.036 40 V CB -0.362 31.532 31.823 0.118 0.000 0.654 40 V HN 0.476 nan 8.190 nan 0.000 0.451 41 V N -0.424 119.449 119.914 -0.069 0.000 2.295 41 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 41 V C 2.366 178.357 176.094 -0.173 0.000 1.049 41 V CA 2.125 64.362 62.300 -0.105 0.000 1.024 41 V CB -0.608 31.154 31.823 -0.101 0.000 0.648 41 V HN 0.515 nan 8.190 nan 0.000 0.447 42 L N -0.434 120.633 121.223 -0.259 0.000 2.012 42 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 42 L C 2.151 178.812 176.870 -0.348 0.000 1.073 42 L CA 1.948 56.572 54.840 -0.360 0.000 0.748 42 L CB -0.678 41.014 42.059 -0.612 0.000 0.891 42 L HN 0.178 nan 8.230 nan 0.000 0.431 43 L N -0.044 120.950 121.223 -0.381 0.000 2.191 43 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 43 L C 2.179 178.911 176.870 -0.230 0.000 1.103 43 L CA 1.313 55.926 54.840 -0.377 0.000 0.769 43 L CB -1.197 40.593 42.059 -0.447 0.000 0.908 43 L HN 0.403 nan 8.230 nan 0.000 0.438 44 N N -0.782 117.815 118.700 -0.172 0.000 2.515 44 N HA -0.038 4.702 4.740 -0.001 0.000 0.185 44 N C 1.418 176.859 175.510 -0.114 0.000 1.109 44 N CA 0.673 53.654 53.050 -0.116 0.000 0.903 44 N CB 0.441 38.878 38.487 -0.083 0.000 0.969 44 N HN 0.278 nan 8.380 nan 0.000 0.450 45 I N -0.349 120.136 120.570 -0.143 0.000 2.947 45 I HA -0.009 4.161 4.170 -0.001 0.000 0.263 45 I C 1.683 177.724 176.117 -0.126 0.000 1.130 45 I CA 0.422 61.648 61.300 -0.123 0.000 1.448 45 I CB -0.656 37.265 38.000 -0.131 0.000 1.222 45 I HN -0.047 nan 8.210 nan 0.000 0.453 46 L N 0.925 122.050 121.223 -0.164 0.000 2.270 46 L HA 0.073 4.412 4.340 -0.001 0.000 0.210 46 L C 0.310 177.093 176.870 -0.146 0.000 1.104 46 L CA 0.748 55.496 54.840 -0.153 0.000 0.804 46 L CB -1.229 40.718 42.059 -0.186 0.000 0.937 46 L HN 0.382 nan 8.230 nan 0.000 0.450 47 N N -1.132 117.473 118.700 -0.158 0.000 2.740 47 N HA -0.136 4.604 4.740 -0.001 0.000 0.248 47 N C -2.265 173.159 175.510 -0.143 0.000 1.062 47 N CA 0.049 53.018 53.050 -0.136 0.000 0.704 47 N CB -1.378 37.044 38.487 -0.108 0.000 0.968 47 N HN 0.338 nan 8.380 nan 0.000 0.547 48 P HA -0.019 nan 4.420 nan 0.000 0.271 48 P C 0.357 177.627 177.300 -0.050 0.000 1.216 48 P CA 0.182 63.228 63.100 -0.091 0.000 0.771 48 P CB 1.471 33.184 31.700 0.022 0.000 0.864 49 K N 3.112 123.447 120.400 -0.107 0.000 2.021 49 K HA 0.064 4.384 4.320 -0.001 0.000 0.205 49 K C 0.606 177.327 176.600 0.202 0.000 1.047 49 K CA 0.771 57.072 56.287 0.022 0.000 0.943 49 K CB 0.030 32.490 32.500 -0.065 0.000 0.725 49 K HN 0.457 nan 8.250 nan 0.000 0.439 50 I N 3.122 123.930 120.570 0.397 0.000 2.330 50 I HA 0.182 4.352 4.170 -0.001 0.000 0.289 50 I C -0.550 175.802 176.117 0.392 0.000 1.001 50 I CA -1.081 60.390 61.300 0.285 0.000 1.193 50 I CB 1.640 39.593 38.000 -0.078 0.000 1.345 50 I HN -0.071 nan 8.210 nan 0.000 0.461 51 V N 4.782 124.964 119.914 0.447 0.000 3.001 51 V HA 0.734 4.853 4.120 -0.001 0.000 0.314 51 V C -1.148 175.097 176.094 0.251 0.000 1.099 51 V CA -0.931 61.589 62.300 0.368 0.000 0.989 51 V CB 2.327 34.344 31.823 0.323 0.000 1.040 51 V HN 0.576 nan 8.190 nan 0.000 0.434 52 L N 2.288 123.412 121.223 -0.165 0.000 2.385 52 L HA 0.766 5.106 4.340 -0.001 0.000 0.273 52 L C -1.013 175.767 176.870 -0.150 0.000 0.990 52 L CA 0.005 54.618 54.840 -0.378 0.000 0.821 52 L CB 1.729 43.007 42.059 -1.300 0.000 1.279 52 L HN 0.942 nan 8.230 nan 0.000 0.412 53 D N 3.891 124.290 120.400 -0.002 0.000 2.485 53 D HA 0.438 5.077 4.640 -0.001 0.000 0.221 53 D C 0.905 177.137 176.300 -0.114 0.000 1.112 53 D CA 0.329 54.316 54.000 -0.021 0.000 0.911 53 D CB 1.592 42.376 40.800 -0.027 0.000 1.019 53 D HN 0.717 nan 8.370 nan 0.000 0.516 54 A N 3.630 126.322 122.820 -0.213 0.000 1.908 54 A HA -0.036 4.284 4.320 -0.001 0.000 0.218 54 A C 1.055 178.479 177.584 -0.267 0.000 1.181 54 A CA 0.959 52.835 52.037 -0.269 0.000 0.627 54 A CB -0.137 18.647 19.000 -0.360 0.000 0.818 54 A HN 0.571 nan 8.150 nan 0.000 0.445 55 L N -0.241 120.820 121.223 -0.269 0.000 2.470 55 L HA 0.265 4.605 4.340 -0.001 0.000 0.253 55 L C 0.768 177.528 176.870 -0.183 0.000 1.163 55 L CA -0.271 54.409 54.840 -0.267 0.000 0.932 55 L CB 1.691 43.507 42.059 -0.404 0.000 1.213 55 L HN 0.088 nan 8.230 nan 0.000 0.485 56 S N 0.577 116.219 115.700 -0.097 0.000 2.406 56 S HA 0.047 4.516 4.470 -0.001 0.000 0.228 56 S C 1.701 176.299 174.600 -0.003 0.000 1.020 56 S CA 0.756 58.925 58.200 -0.052 0.000 0.965 56 S CB 0.082 63.272 63.200 -0.017 0.000 0.798 56 S HN 0.800 nan 8.310 nan 0.000 0.488 57 A N 1.143 123.982 122.820 0.032 0.000 5.042 57 A HA -0.401 3.919 4.320 -0.001 0.000 0.334 57 A C 1.989 179.623 177.584 0.085 0.000 1.811 57 A CA 2.752 54.855 52.037 0.110 0.000 0.704 57 A CB -2.439 16.676 19.000 0.191 0.000 1.410 57 A HN 0.902 nan 8.150 nan 0.000 0.386 58 T N -2.144 112.459 114.554 0.081 0.000 3.055 58 T HA 0.436 4.785 4.350 -0.001 0.000 0.265 58 T C 2.379 177.073 174.700 -0.011 0.000 1.111 58 T CA 1.918 64.031 62.100 0.022 0.000 1.118 58 T CB 0.141 68.999 68.868 -0.016 0.000 0.909 58 T HN 2.773 nan 8.240 nan 0.000 0.501 59 G N 0.807 109.605 108.800 -0.003 0.000 2.176 59 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.232 59 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.232 59 G C 0.604 175.477 174.900 -0.045 0.000 0.986 59 G CA 0.235 45.320 45.100 -0.024 0.000 0.643 59 G HN 0.552 nan 8.290 nan 0.000 0.522 60 I N 1.047 121.595 120.570 -0.036 0.000 2.194 60 I HA -0.090 4.080 4.170 -0.001 0.000 0.246 60 I C 2.500 178.550 176.117 -0.112 0.000 1.093 60 I CA 2.902 64.177 61.300 -0.042 0.000 1.355 60 I CB -0.299 37.726 38.000 0.042 0.000 1.046 60 I HN 0.412 nan 8.210 nan 0.000 0.413 61 R N 0.029 120.415 120.500 -0.191 0.000 2.070 61 R HA -0.130 4.209 4.340 -0.001 0.000 0.233 61 R C 2.371 178.208 176.300 -0.772 0.000 1.137 61 R CA 1.711 57.529 56.100 -0.469 0.000 0.945 61 R CB -1.033 29.000 30.300 -0.445 0.000 0.845 61 R HN 0.515 nan 8.270 nan 0.000 0.430 62 G N 0.837 109.368 108.800 -0.450 0.000 2.422 62 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.218 62 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.218 62 G C 1.484 176.374 174.900 -0.018 0.000 1.146 62 G CA 0.872 45.846 45.100 -0.209 0.000 0.769 62 G HN 0.294 nan 8.290 nan 0.000 0.547 63 I N 0.054 120.622 120.570 -0.004 0.000 2.226 63 I HA -0.150 4.020 4.170 -0.001 0.000 0.245 63 I C 3.028 179.232 176.117 0.145 0.000 1.100 63 I CA 0.945 62.325 61.300 0.135 0.000 1.374 63 I CB -0.146 37.912 38.000 0.098 0.000 1.057 63 I HN 0.089 nan 8.210 nan 0.000 0.413 64 R N 0.091 120.613 120.500 0.036 0.000 2.115 64 R HA -0.089 4.251 4.340 -0.001 0.000 0.230 64 R C 2.377 178.826 176.300 0.249 0.000 1.111 64 R CA 1.284 57.438 56.100 0.090 0.000 0.976 64 R CB -0.367 29.955 30.300 0.036 0.000 0.870 64 R HN 0.338 nan 8.270 nan 0.000 0.445 65 F N 0.753 120.775 119.950 0.121 0.000 2.095 65 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 65 F C 2.732 178.609 175.800 0.129 0.000 1.104 65 F CA 0.496 58.569 58.000 0.122 0.000 1.232 65 F CB -0.234 38.857 39.000 0.152 0.000 0.987 65 F HN 0.147 nan 8.300 nan 0.000 0.475 66 A N 0.341 123.383 122.820 0.370 0.000 1.898 66 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 66 A C 2.077 179.867 177.584 0.343 0.000 1.181 66 A CA 1.264 53.490 52.037 0.315 0.000 0.620 66 A CB -0.933 18.234 19.000 0.279 0.000 0.819 66 A HN 0.397 nan 8.150 nan 0.000 0.442 67 L N -1.357 120.054 121.223 0.313 0.000 2.270 67 L HA -0.010 4.329 4.340 -0.001 0.000 0.210 67 L C 1.663 178.600 176.870 0.112 0.000 1.104 67 L CA 1.009 55.951 54.840 0.171 0.000 0.804 67 L CB -0.144 41.942 42.059 0.046 0.000 0.937 67 L HN 0.427 nan 8.230 nan 0.000 0.450 68 E N -1.079 119.200 120.200 0.133 0.000 2.630 68 E HA 0.084 4.434 4.350 -0.001 0.000 0.218 68 E C 0.259 176.905 176.600 0.077 0.000 0.977 68 E CA 0.013 56.468 56.400 0.092 0.000 1.038 68 E CB 0.898 30.651 29.700 0.087 0.000 1.051 68 E HN 0.348 nan 8.360 nan 0.000 0.487 69 T N -2.997 111.612 114.554 0.091 0.000 2.865 69 T HA 0.335 4.685 4.350 -0.001 0.000 0.294 69 T C -2.593 172.125 174.700 0.031 0.000 1.119 69 T CA -2.069 60.051 62.100 0.033 0.000 1.007 69 T CB 1.948 70.811 68.868 -0.007 0.000 1.225 69 T HN -0.352 nan 8.240 nan 0.000 0.515 70 P HA 0.280 nan 4.420 nan 0.000 0.242 70 P C 0.246 177.551 177.300 0.008 0.000 1.197 70 P CA 0.029 63.126 63.100 -0.005 0.000 0.765 70 P CB -0.429 31.249 31.700 -0.036 0.000 0.936 71 A N 0.563 123.398 122.820 0.024 0.000 2.540 71 A HA -0.051 4.269 4.320 -0.001 0.000 0.239 71 A C 1.244 178.878 177.584 0.084 0.000 1.061 71 A CA 0.541 52.615 52.037 0.062 0.000 0.758 71 A CB 0.035 19.096 19.000 0.102 0.000 0.991 71 A HN 0.179 nan 8.150 nan 0.000 0.502 72 E N 0.748 121.001 120.200 0.089 0.000 2.251 72 E HA 0.041 4.391 4.350 -0.001 0.000 0.194 72 E C 0.319 176.980 176.600 0.103 0.000 0.964 72 E CA 0.396 56.844 56.400 0.080 0.000 0.868 72 E CB 0.399 30.136 29.700 0.061 0.000 0.828 72 E HN 0.818 nan 8.360 nan 0.000 0.481 73 E N 1.127 121.427 120.200 0.167 0.000 2.216 73 E HA 0.304 4.654 4.350 -0.001 0.000 0.260 73 E C -1.641 175.172 176.600 0.354 0.000 0.880 73 E CA -0.431 56.108 56.400 0.232 0.000 0.765 73 E CB 1.741 31.626 29.700 0.307 0.000 1.174 73 E HN -0.176 nan 8.360 nan 0.000 0.417 74 V N 4.645 124.727 119.914 0.279 0.000 2.409 74 V HA 0.407 4.526 4.120 -0.001 0.000 0.291 74 V C -0.953 175.339 176.094 0.331 0.000 1.020 74 V CA -0.756 61.756 62.300 0.352 0.000 0.848 74 V CB 0.813 32.782 31.823 0.242 0.000 0.990 74 V HN 0.632 nan 8.190 nan 0.000 0.430 75 W N 5.162 126.578 121.300 0.193 0.000 2.433 75 W HA 0.778 5.437 4.660 -0.000 0.000 0.315 75 W C -0.768 175.786 176.519 0.058 0.000 1.087 75 W CA -0.711 56.723 57.345 0.147 0.000 1.205 75 W CB 1.353 30.953 29.460 0.233 0.000 1.288 75 W HN 0.287 nan 8.180 nan 0.000 0.504 76 L N 3.660 125.011 121.223 0.213 0.000 2.341 76 L HA 0.458 4.798 4.340 -0.001 0.000 0.278 76 L C -0.298 176.656 176.870 0.141 0.000 1.005 76 L CA -0.584 54.328 54.840 0.120 0.000 0.818 76 L CB 1.460 43.556 42.059 0.061 0.000 1.259 76 L HN 0.424 nan 8.230 nan 0.000 0.418 77 N N 1.180 119.934 118.700 0.090 0.000 2.242 77 N HA 0.643 5.383 4.740 -0.001 0.000 0.292 77 N C -2.072 173.469 175.510 0.052 0.000 1.125 77 N CA -0.502 52.605 53.050 0.095 0.000 0.783 77 N CB 2.097 40.623 38.487 0.066 0.000 1.558 77 N HN 0.610 nan 8.380 nan 0.000 0.472 78 D N 2.737 123.199 120.400 0.103 0.000 2.769 78 D HA 0.156 4.796 4.640 -0.001 0.000 0.219 78 D C 0.010 176.416 176.300 0.177 0.000 1.245 78 D CA -0.414 53.645 54.000 0.099 0.000 0.801 78 D CB 1.743 42.613 40.800 0.115 0.000 1.598 78 D HN 0.610 nan 8.370 nan 0.000 0.485 79 I N 1.668 122.323 120.570 0.142 0.000 2.928 79 I HA -0.049 4.121 4.170 -0.001 0.000 0.266 79 I C 0.786 177.079 176.117 0.293 0.000 1.234 79 I CA 0.638 62.039 61.300 0.167 0.000 1.483 79 I CB 0.229 38.290 38.000 0.101 0.000 1.097 79 I HN 0.162 nan 8.210 nan 0.000 0.455 80 S N 0.552 116.390 115.700 0.229 0.000 2.523 80 S HA 0.001 4.470 4.470 -0.001 0.000 0.275 80 S C 1.008 175.640 174.600 0.053 0.000 1.281 80 S CA -0.313 57.993 58.200 0.176 0.000 1.050 80 S CB 1.335 64.620 63.200 0.142 0.000 0.937 80 S HN 0.414 nan 8.310 nan 0.000 0.492 81 E N 3.762 123.945 120.200 -0.028 0.000 2.077 81 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 81 E C 0.973 177.539 176.600 -0.057 0.000 0.989 81 E CA 2.088 58.347 56.400 -0.235 0.000 0.800 81 E CB -0.153 29.498 29.700 -0.082 0.000 0.746 81 E HN 0.779 nan 8.360 nan 0.000 0.452 82 D N -0.036 120.368 120.400 0.006 0.000 2.117 82 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 82 D C 1.803 178.119 176.300 0.028 0.000 0.987 82 D CA 1.655 55.667 54.000 0.021 0.000 0.829 82 D CB -0.556 40.267 40.800 0.038 0.000 0.961 82 D HN 0.341 nan 8.370 nan 0.000 0.460 83 A N 0.080 122.936 122.820 0.059 0.000 1.902 83 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 83 A C 2.206 179.827 177.584 0.061 0.000 1.181 83 A CA 1.306 53.387 52.037 0.074 0.000 0.623 83 A CB -1.101 17.967 19.000 0.114 0.000 0.818 83 A HN 0.324 nan 8.150 nan 0.000 0.443 84 Y N 0.959 121.210 120.300 -0.081 0.000 2.128 84 Y HA -0.217 4.333 4.550 -0.001 0.000 0.284 84 Y C 2.324 178.174 175.900 -0.083 0.000 1.154 84 Y CA 2.193 60.232 58.100 -0.102 0.000 1.149 84 Y CB -0.162 38.144 38.460 -0.257 0.000 0.976 84 Y HN 0.336 nan 8.280 nan 0.000 0.505 85 E N -0.079 120.032 120.200 -0.148 0.000 2.077 85 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 85 E C 2.211 178.704 176.600 -0.177 0.000 0.989 85 E CA 1.265 57.543 56.400 -0.203 0.000 0.800 85 E CB -0.694 28.959 29.700 -0.077 0.000 0.746 85 E HN 0.479 nan 8.360 nan 0.000 0.452 86 L N 0.326 121.486 121.223 -0.106 0.000 2.156 86 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 86 L C 2.226 179.037 176.870 -0.099 0.000 1.095 86 L CA 1.334 56.125 54.840 -0.082 0.000 0.770 86 L CB -0.380 41.654 42.059 -0.041 0.000 0.914 86 L HN 0.065 nan 8.230 nan 0.000 0.439 87 M N -0.898 118.634 119.600 -0.113 0.000 2.086 87 M HA -0.234 4.245 4.480 -0.001 0.000 0.261 87 M C 2.175 178.390 176.300 -0.142 0.000 1.067 87 M CA 1.805 57.044 55.300 -0.102 0.000 1.116 87 M CB -0.311 32.248 32.600 -0.069 0.000 1.348 87 M HN 0.109 nan 8.290 nan 0.000 0.407 88 K N -0.157 120.092 120.400 -0.252 0.000 2.057 88 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 88 K C 2.056 178.577 176.600 -0.131 0.000 1.049 88 K CA 1.313 57.461 56.287 -0.232 0.000 0.931 88 K CB -0.193 32.100 32.500 -0.346 0.000 0.714 88 K HN 0.363 nan 8.250 nan 0.000 0.440 89 R N 0.671 121.099 120.500 -0.121 0.000 2.073 89 R HA -0.060 4.280 4.340 -0.001 0.000 0.234 89 R C 2.028 178.295 176.300 -0.056 0.000 1.134 89 R CA 1.278 57.330 56.100 -0.080 0.000 0.952 89 R CB -0.371 29.882 30.300 -0.077 0.000 0.850 89 R HN 0.211 nan 8.270 nan 0.000 0.433 90 N N 0.453 119.118 118.700 -0.058 0.000 2.244 90 N HA -0.103 4.636 4.740 -0.001 0.000 0.183 90 N C 1.885 177.400 175.510 0.010 0.000 1.016 90 N CA 0.909 53.935 53.050 -0.041 0.000 0.866 90 N CB -0.219 38.234 38.487 -0.056 0.000 0.980 90 N HN 0.016 nan 8.380 nan 0.000 0.430 91 V N 1.330 121.261 119.914 0.029 0.000 2.343 91 V HA -0.156 3.964 4.120 -0.001 0.000 0.247 91 V C 2.109 178.312 176.094 0.182 0.000 1.051 91 V CA 1.185 63.566 62.300 0.135 0.000 1.036 91 V CB -0.317 31.531 31.823 0.041 0.000 0.654 91 V HN 0.243 nan 8.190 nan 0.000 0.451 92 M N -0.802 118.839 119.600 0.067 0.000 2.557 92 M HA 0.017 4.497 4.480 -0.001 0.000 0.259 92 M C 1.836 178.153 176.300 0.028 0.000 1.086 92 M CA 1.061 56.395 55.300 0.057 0.000 1.096 92 M CB -1.179 31.425 32.600 0.007 0.000 1.424 92 M HN 0.329 nan 8.290 nan 0.000 0.488 93 L N 0.362 121.587 121.223 0.004 0.000 2.418 93 L HA 0.060 4.400 4.340 -0.001 0.000 0.218 93 L C 1.396 178.219 176.870 -0.078 0.000 1.125 93 L CA 1.363 56.181 54.840 -0.038 0.000 0.835 93 L CB -0.282 41.747 42.059 -0.051 0.000 0.953 93 L HN 0.265 nan 8.230 nan 0.000 0.454 94 N N -1.913 116.733 118.700 -0.089 0.000 2.181 94 N HA 0.156 4.896 4.740 -0.001 0.000 0.207 94 N C -0.703 174.428 175.510 -0.632 0.000 1.182 94 N CA 0.194 53.045 53.050 -0.331 0.000 0.893 94 N CB 1.018 39.278 38.487 -0.378 0.000 1.032 94 N HN 0.141 nan 8.380 nan 0.000 0.513 95 F N 0.660 120.595 119.950 -0.025 0.000 2.599 95 F HA 0.384 4.911 4.527 -0.001 0.000 0.311 95 F C 0.086 175.873 175.800 -0.022 0.000 1.076 95 F CA -1.033 56.955 58.000 -0.019 0.000 0.937 95 F CB 1.674 40.664 39.000 -0.017 0.000 1.282 95 F HN -0.302 nan 8.300 nan 0.000 0.460 96 D N 0.167 120.669 120.400 0.170 0.000 2.440 96 D HA 0.689 5.329 4.640 -0.001 0.000 0.258 96 D C 0.373 176.722 176.300 0.083 0.000 1.092 96 D CA 0.307 54.359 54.000 0.087 0.000 1.016 96 D CB 1.740 42.570 40.800 0.050 0.000 1.141 96 D HN 0.843 nan 8.370 nan 0.000 0.552 97 G N 0.126 108.952 108.800 0.043 0.000 2.422 97 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.607 97 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.607 97 G C -1.058 173.849 174.900 0.011 0.000 1.270 97 G CA -0.735 44.381 45.100 0.026 0.000 0.992 97 G HN 0.465 nan 8.290 nan 0.000 0.499 98 E N -0.554 119.645 120.200 -0.001 0.000 2.081 98 E HA 0.581 4.931 4.350 -0.001 0.000 0.276 98 E C -0.200 176.388 176.600 -0.021 0.000 0.950 98 E CA -0.720 55.674 56.400 -0.009 0.000 0.776 98 E CB 1.189 30.884 29.700 -0.008 0.000 1.094 98 E HN 0.821 nan 8.360 nan 0.000 0.402 99 L N 5.405 126.613 121.223 -0.025 0.000 2.401 99 L HA 0.297 4.637 4.340 -0.001 0.000 0.283 99 L C -0.138 176.712 176.870 -0.033 0.000 1.151 99 L CA 0.195 55.011 54.840 -0.040 0.000 0.942 99 L CB -0.013 42.017 42.059 -0.048 0.000 1.283 99 L HN 0.470 nan 8.230 nan 0.000 0.442 100 R N 4.059 124.541 120.500 -0.031 0.000 2.296 100 R HA 0.188 4.528 4.340 -0.001 0.000 0.323 100 R C -0.317 175.976 176.300 -0.010 0.000 1.067 100 R CA -0.068 56.021 56.100 -0.019 0.000 0.946 100 R CB 0.405 30.694 30.300 -0.020 0.000 0.991 100 R HN 0.705 nan 8.270 nan 0.000 0.448 101 E N 2.467 122.672 120.200 0.007 0.000 2.195 101 E HA 0.308 4.658 4.350 -0.001 0.000 0.271 101 E C -1.623 175.001 176.600 0.040 0.000 0.923 101 E CA -0.698 55.724 56.400 0.038 0.000 0.790 101 E CB 1.400 31.136 29.700 0.059 0.000 1.155 101 E HN 0.700 nan 8.360 nan 0.000 0.402 102 S N 3.184 118.913 115.700 0.049 0.000 2.599 102 S HA 0.265 4.734 4.470 -0.001 0.000 0.269 102 S C -0.919 173.702 174.600 0.034 0.000 1.135 102 S CA -1.060 57.161 58.200 0.035 0.000 1.027 102 S CB 0.978 64.189 63.200 0.018 0.000 1.129 102 S HN 0.676 nan 8.310 nan 0.000 0.458 103 K N 1.831 122.251 120.400 0.034 0.000 3.653 103 K HA -0.155 4.165 4.320 -0.001 0.000 0.275 103 K C 0.990 177.586 176.600 -0.006 0.000 0.962 103 K CA 0.694 56.990 56.287 0.015 0.000 0.773 103 K CB -1.825 30.677 32.500 0.003 0.000 1.463 103 K HN 2.116 nan 8.250 nan 0.000 0.450 104 G N 0.376 109.172 108.800 -0.007 0.000 2.179 104 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.257 104 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.257 104 G C -0.098 174.728 174.900 -0.124 0.000 1.010 104 G CA 0.738 45.742 45.100 -0.161 0.000 0.736 104 G HN 0.587 nan 8.290 nan 0.000 0.513 105 R N -0.599 119.945 120.500 0.074 0.000 2.522 105 R HA 0.667 5.006 4.340 -0.001 0.000 0.283 105 R C -0.661 175.712 176.300 0.121 0.000 1.074 105 R CA 0.006 56.170 56.100 0.107 0.000 0.925 105 R CB 1.256 31.570 30.300 0.024 0.000 1.205 105 R HN 0.905 nan 8.270 nan 0.000 0.436 106 A N 5.941 128.830 122.820 0.116 0.000 2.343 106 A HA 0.682 5.002 4.320 -0.001 0.000 0.316 106 A C -0.899 176.643 177.584 -0.070 0.000 1.104 106 A CA -0.746 51.304 52.037 0.023 0.000 0.768 106 A CB 0.875 19.876 19.000 0.002 0.000 1.213 106 A HN 0.666 nan 8.150 nan 0.000 0.456 107 I N 2.399 122.916 120.570 -0.088 0.000 2.498 107 I HA 0.393 4.562 4.170 -0.001 0.000 0.290 107 I C -1.145 174.906 176.117 -0.109 0.000 1.032 107 I CA -0.796 60.423 61.300 -0.136 0.000 1.073 107 I CB 2.048 39.961 38.000 -0.145 0.000 1.251 107 I HN 0.550 nan 8.210 nan 0.000 0.426 108 L N 6.894 128.037 121.223 -0.134 0.000 2.319 108 L HA 0.426 4.766 4.340 -0.001 0.000 0.281 108 L C -0.538 176.266 176.870 -0.110 0.000 1.005 108 L CA -0.206 54.567 54.840 -0.112 0.000 0.828 108 L CB 0.942 42.919 42.059 -0.138 0.000 1.227 108 L HN 0.433 nan 8.230 nan 0.000 0.415 109 K N 4.857 125.216 120.400 -0.069 0.000 2.403 109 K HA 0.451 4.771 4.320 -0.001 0.000 0.235 109 K C 0.251 176.833 176.600 -0.031 0.000 1.142 109 K CA -0.235 56.022 56.287 -0.050 0.000 1.114 109 K CB 0.740 33.222 32.500 -0.030 0.000 1.777 109 K HN 0.861 nan 8.250 nan 0.000 0.424 110 G N 0.511 109.286 108.800 -0.041 0.000 2.782 110 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.201 110 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.201 110 G C 0.655 175.559 174.900 0.006 0.000 1.374 110 G CA -0.303 44.794 45.100 -0.005 0.000 1.039 110 G HN 0.477 nan 8.290 nan 0.000 0.576 111 E N -0.480 119.742 120.200 0.036 0.000 2.114 111 E HA -0.130 4.219 4.350 -0.001 0.000 0.199 111 E C 0.311 176.929 176.600 0.031 0.000 1.008 111 E CA 1.117 57.543 56.400 0.043 0.000 0.810 111 E CB -0.036 29.706 29.700 0.070 0.000 0.739 111 E HN 0.273 nan 8.360 nan 0.000 0.456 112 K N 0.335 120.742 120.400 0.011 0.000 2.259 112 K HA 0.292 4.612 4.320 -0.001 0.000 0.252 112 K C -1.134 175.412 176.600 -0.089 0.000 0.936 112 K CA -0.562 55.714 56.287 -0.020 0.000 0.810 112 K CB 2.174 34.666 32.500 -0.012 0.000 1.143 112 K HN -0.147 nan 8.250 nan 0.000 0.427 113 T N 2.939 117.460 114.554 -0.056 0.000 2.767 113 T HA 0.413 4.762 4.350 -0.001 0.000 0.288 113 T C 0.038 174.656 174.700 -0.136 0.000 0.963 113 T CA -0.386 61.662 62.100 -0.087 0.000 1.019 113 T CB 0.205 69.058 68.868 -0.026 0.000 0.923 113 T HN 0.312 nan 8.240 nan 0.000 0.468 114 I N 3.369 123.806 120.570 -0.221 0.000 2.406 114 I HA 0.447 4.617 4.170 -0.001 0.000 0.290 114 I C -0.601 175.346 176.117 -0.284 0.000 0.999 114 I CA -1.018 60.133 61.300 -0.249 0.000 1.124 114 I CB 1.878 39.674 38.000 -0.340 0.000 1.289 114 I HN 0.250 nan 8.210 nan 0.000 0.441 115 V N 7.391 127.079 119.914 -0.377 0.000 2.376 115 V HA 0.442 4.562 4.120 -0.001 0.000 0.287 115 V C 0.004 175.939 176.094 -0.265 0.000 1.015 115 V CA -0.448 61.536 62.300 -0.526 0.000 0.834 115 V CB 1.567 32.579 31.823 -1.353 0.000 1.001 115 V HN 0.479 nan 8.190 nan 0.000 0.428 116 I N 4.311 124.811 120.570 -0.116 0.000 2.321 116 I HA 0.445 4.615 4.170 -0.001 0.000 0.291 116 I C -0.145 176.100 176.117 0.213 0.000 0.998 116 I CA -0.220 61.114 61.300 0.057 0.000 1.227 116 I CB 1.392 39.403 38.000 0.018 0.000 1.368 116 I HN 0.553 nan 8.210 nan 0.000 0.466 117 N N 3.987 122.836 118.700 0.248 0.000 2.269 117 N HA 0.268 5.007 4.740 -0.001 0.000 0.304 117 N C -1.050 174.559 175.510 0.165 0.000 1.072 117 N CA -0.592 52.578 53.050 0.200 0.000 0.802 117 N CB 1.456 40.072 38.487 0.213 0.000 1.348 117 N HN 0.569 nan 8.380 nan 0.000 0.484 118 H N 2.536 121.450 119.070 -0.261 0.000 2.673 118 H HA 0.410 4.966 4.556 -0.001 0.000 0.293 118 H C -1.462 173.758 175.328 -0.180 0.000 1.065 118 H CA -0.420 55.404 56.048 -0.374 0.000 1.236 118 H CB 0.515 29.696 29.762 -0.968 0.000 1.389 118 H HN 0.632 nan 8.280 nan 0.000 0.481 119 D N 2.799 123.139 120.400 -0.101 0.000 2.926 119 D HA -0.008 4.632 4.640 -0.001 0.000 0.282 119 D C -1.512 174.764 176.300 -0.040 0.000 1.201 119 D CA -0.632 53.275 54.000 -0.156 0.000 0.735 119 D CB 1.270 42.008 40.800 -0.103 0.000 1.257 119 D HN 0.527 nan 8.370 nan 0.000 0.428 120 D N 0.310 120.694 120.400 -0.026 0.000 2.425 120 D HA 0.411 5.051 4.640 -0.001 0.000 0.247 120 D C 1.003 177.326 176.300 0.039 0.000 1.147 120 D CA 0.560 54.585 54.000 0.041 0.000 0.879 120 D CB 1.482 42.319 40.800 0.061 0.000 1.179 120 D HN 0.450 nan 8.370 nan 0.000 0.456 121 A N 4.836 127.662 122.820 0.010 0.000 1.948 121 A HA -0.259 4.061 4.320 -0.001 0.000 0.220 121 A C 1.958 179.566 177.584 0.041 0.000 1.177 121 A CA 1.307 53.295 52.037 -0.081 0.000 0.636 121 A CB -0.444 18.302 19.000 -0.424 0.000 0.815 121 A HN 0.704 nan 8.150 nan 0.000 0.449 122 N N -0.679 118.139 118.700 0.195 0.000 2.166 122 N HA -0.146 4.594 4.740 -0.001 0.000 0.186 122 N C 1.862 177.419 175.510 0.079 0.000 1.019 122 N CA 1.409 54.561 53.050 0.170 0.000 0.856 122 N CB -0.385 38.206 38.487 0.173 0.000 0.993 122 N HN 0.663 nan 8.380 nan 0.000 0.426 123 R N 0.381 120.916 120.500 0.057 0.000 2.073 123 R HA -0.038 4.302 4.340 -0.001 0.000 0.229 123 R C 2.124 178.437 176.300 0.021 0.000 1.120 123 R CA 0.721 56.836 56.100 0.026 0.000 0.967 123 R CB -0.320 29.985 30.300 0.008 0.000 0.862 123 R HN 0.081 nan 8.270 nan 0.000 0.436 124 L N 0.853 122.091 121.223 0.026 0.000 2.017 124 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 124 L C 2.064 178.946 176.870 0.019 0.000 1.073 124 L CA 1.859 56.721 54.840 0.036 0.000 0.745 124 L CB -0.342 41.754 42.059 0.061 0.000 0.894 124 L HN 0.265 nan 8.230 nan 0.000 0.432 125 M N -1.111 118.500 119.600 0.019 0.000 2.229 125 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 125 M C 2.199 178.523 176.300 0.040 0.000 1.063 125 M CA 1.497 56.819 55.300 0.037 0.000 1.114 125 M CB -0.542 32.067 32.600 0.015 0.000 1.387 125 M HN 0.457 nan 8.290 nan 0.000 0.420 126 A N 0.402 123.240 122.820 0.031 0.000 1.969 126 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 126 A C 1.886 179.470 177.584 0.000 0.000 1.169 126 A CA 1.389 53.441 52.037 0.024 0.000 0.635 126 A CB -0.498 18.511 19.000 0.015 0.000 0.810 126 A HN 0.531 nan 8.150 nan 0.000 0.445 127 E N -0.526 119.664 120.200 -0.018 0.000 2.152 127 E HA -0.048 4.301 4.350 -0.001 0.000 0.192 127 E C 0.312 176.845 176.600 -0.112 0.000 0.983 127 E CA 0.357 56.726 56.400 -0.050 0.000 0.818 127 E CB 0.050 29.727 29.700 -0.038 0.000 0.758 127 E HN 0.237 nan 8.360 nan 0.000 0.467 128 R N 1.626 122.042 120.500 -0.141 0.000 3.256 128 R HA 0.170 4.510 4.340 -0.001 0.000 0.263 128 R C -0.766 175.476 176.300 -0.098 0.000 1.388 128 R CA -0.323 55.597 56.100 -0.301 0.000 1.580 128 R CB -0.359 29.625 30.300 -0.525 0.000 1.255 128 R HN 0.155 nan 8.270 nan 0.000 0.640 129 H N 3.108 122.097 119.070 -0.134 0.000 2.803 129 H HA 0.085 4.640 4.556 -0.001 0.000 0.330 129 H C 0.224 175.510 175.328 -0.069 0.000 1.057 129 H CA 0.229 56.226 56.048 -0.084 0.000 1.458 129 H CB 0.524 30.243 29.762 -0.072 0.000 1.470 129 H HN 0.154 nan 8.280 nan 0.000 0.560 130 R N 3.515 123.708 120.500 -0.511 0.000 3.158 130 R HA -0.284 4.055 4.340 -0.001 0.000 0.244 130 R C -0.630 175.535 176.300 -0.226 0.000 0.900 130 R CA 1.124 56.987 56.100 -0.395 0.000 0.618 130 R CB -2.472 27.548 30.300 -0.466 0.000 1.061 130 R HN 0.855 nan 8.270 nan 0.000 0.471 131 Y N -1.046 119.006 120.300 -0.413 0.000 2.638 131 Y HA 0.274 4.824 4.550 -0.001 0.000 0.275 131 Y C 0.519 175.971 175.900 -0.747 0.000 1.122 131 Y CA 0.008 57.742 58.100 -0.611 0.000 1.266 131 Y CB 0.593 38.552 38.460 -0.835 0.000 1.317 131 Y HN 0.070 nan 8.280 nan 0.000 0.501 132 F N 0.918 120.695 119.950 -0.290 0.000 2.385 132 F HA 0.229 4.756 4.527 -0.001 0.000 0.336 132 F C 1.282 176.900 175.800 -0.304 0.000 1.100 132 F CA -0.376 57.425 58.000 -0.332 0.000 1.116 132 F CB 0.785 39.674 39.000 -0.186 0.000 1.166 132 F HN 0.093 nan 8.300 nan 0.000 0.511 133 H N 1.953 121.079 119.070 0.094 0.000 2.502 133 H HA 0.040 4.596 4.556 -0.001 0.000 0.283 133 H C -0.399 175.050 175.328 0.202 0.000 1.015 133 H CA 0.949 57.047 56.048 0.083 0.000 1.298 133 H CB 0.351 30.137 29.762 0.041 0.000 1.411 133 H HN 0.421 nan 8.280 nan 0.000 0.556 134 F N 0.477 120.514 119.950 0.144 0.000 2.604 134 F HA 0.466 4.992 4.527 -0.001 0.000 0.316 134 F C -1.866 173.941 175.800 0.011 0.000 1.136 134 F CA -1.208 56.827 58.000 0.059 0.000 0.989 134 F CB 1.260 40.256 39.000 -0.006 0.000 1.258 134 F HN -0.252 nan 8.300 nan 0.000 0.451 135 I N 4.842 124.890 120.570 -0.870 0.000 2.498 135 I HA 0.296 4.466 4.170 -0.001 0.000 0.290 135 I C -1.446 174.011 176.117 -1.099 0.000 1.032 135 I CA -0.706 60.087 61.300 -0.845 0.000 1.073 135 I CB 1.975 39.698 38.000 -0.461 0.000 1.251 135 I HN 0.444 nan 8.210 nan 0.000 0.426 136 D N 7.532 127.449 120.400 -0.805 0.000 2.414 136 D HA 0.401 5.040 4.640 -0.001 0.000 0.232 136 D C -0.932 175.219 176.300 -0.248 0.000 1.070 136 D CA -0.242 53.516 54.000 -0.403 0.000 0.839 136 D CB 1.313 42.139 40.800 0.042 0.000 1.079 136 D HN 0.336 nan 8.370 nan 0.000 0.521 137 L N 3.626 124.719 121.223 -0.217 0.000 2.264 137 L HA 0.337 4.676 4.340 -0.001 0.000 0.287 137 L C -0.203 176.567 176.870 -0.167 0.000 1.039 137 L CA -0.457 54.260 54.840 -0.205 0.000 0.829 137 L CB 1.104 43.069 42.059 -0.156 0.000 1.211 137 L HN 0.307 nan 8.230 nan 0.000 0.427 138 D N 5.175 125.458 120.400 -0.195 0.000 2.443 138 D HA 0.300 4.940 4.640 -0.001 0.000 0.281 138 D C -2.333 173.814 176.300 -0.255 0.000 1.210 138 D CA -1.114 52.776 54.000 -0.183 0.000 0.875 138 D CB 1.315 42.022 40.800 -0.156 0.000 1.125 138 D HN 0.174 nan 8.370 nan 0.000 0.503 139 P HA 0.334 nan 4.420 nan 0.000 0.284 139 P C -0.548 176.615 177.300 -0.229 0.000 1.292 139 P CA -0.696 62.243 63.100 -0.268 0.000 0.800 139 P CB 0.813 32.501 31.700 -0.020 0.000 1.188 140 F N 0.066 119.992 119.950 -0.041 0.000 2.509 140 F HA 0.430 4.956 4.527 -0.001 0.000 0.350 140 F C 1.698 177.480 175.800 -0.030 0.000 1.220 140 F CA 1.259 59.199 58.000 -0.100 0.000 1.151 140 F CB -0.613 38.297 39.000 -0.151 0.000 1.379 140 F HN 0.747 nan 8.300 nan 0.000 0.610 141 G N 1.322 110.209 108.800 0.146 0.000 3.035 141 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.242 141 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.242 141 G C -0.139 174.834 174.900 0.121 0.000 1.524 141 G CA -0.231 44.946 45.100 0.127 0.000 1.038 141 G HN 0.684 nan 8.290 nan 0.000 0.561 142 S N 2.755 118.516 115.700 0.101 0.000 2.554 142 S HA 0.662 5.131 4.470 -0.001 0.000 0.278 142 S C -1.000 173.640 174.600 0.067 0.000 1.242 142 S CA -0.355 57.892 58.200 0.078 0.000 1.051 142 S CB 1.831 65.019 63.200 -0.020 0.000 0.986 142 S HN 0.565 nan 8.310 nan 0.000 0.502 143 P HA 0.151 nan 4.420 nan 0.000 0.267 143 P C 1.128 178.427 177.300 -0.002 0.000 1.289 143 P CA -0.060 63.103 63.100 0.105 0.000 0.866 143 P CB 0.194 31.930 31.700 0.059 0.000 1.309 144 M N 1.099 120.609 119.600 -0.151 0.000 2.213 144 M HA -0.136 4.343 4.480 -0.001 0.000 0.263 144 M C 1.918 178.046 176.300 -0.287 0.000 1.062 144 M CA 1.582 56.712 55.300 -0.284 0.000 1.105 144 M CB -1.444 30.905 32.600 -0.417 0.000 1.385 144 M HN 0.220 nan 8.290 nan 0.000 0.417 145 E N -0.717 119.258 120.200 -0.375 0.000 2.478 145 E HA -0.128 4.222 4.350 -0.001 0.000 0.198 145 E C 0.940 177.164 176.600 -0.626 0.000 1.046 145 E CA 0.848 56.927 56.400 -0.535 0.000 0.870 145 E CB -0.212 29.053 29.700 -0.725 0.000 0.818 145 E HN 0.432 nan 8.360 nan 0.000 0.527 146 F N -0.228 119.670 119.950 -0.086 0.000 2.746 146 F HA 0.207 4.734 4.527 -0.001 0.000 0.313 146 F C 1.523 177.273 175.800 -0.083 0.000 1.095 146 F CA -0.539 57.416 58.000 -0.076 0.000 1.224 146 F CB 0.145 39.092 39.000 -0.088 0.000 1.060 146 F HN -0.005 nan 8.300 nan 0.000 0.584 147 L N 0.906 122.135 121.223 0.010 0.000 2.012 147 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 147 L C 1.980 178.864 176.870 0.024 0.000 1.073 147 L CA 2.121 56.928 54.840 -0.055 0.000 0.748 147 L CB -0.767 41.139 42.059 -0.254 0.000 0.891 147 L HN 0.106 nan 8.230 nan 0.000 0.431 148 D N -1.762 118.692 120.400 0.091 0.000 2.117 148 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 148 D C 1.910 178.318 176.300 0.180 0.000 0.987 148 D CA 1.717 55.884 54.000 0.278 0.000 0.829 148 D CB 0.036 41.056 40.800 0.366 0.000 0.961 148 D HN 0.408 nan 8.370 nan 0.000 0.460 149 T N -0.523 114.101 114.554 0.118 0.000 2.821 149 T HA -0.033 4.317 4.350 -0.001 0.000 0.267 149 T C 1.943 176.663 174.700 0.033 0.000 1.046 149 T CA 1.166 63.313 62.100 0.079 0.000 1.139 149 T CB -0.406 68.516 68.868 0.090 0.000 0.871 149 T HN 0.242 nan 8.240 nan 0.000 0.454 150 A N 1.337 124.175 122.820 0.029 0.000 1.933 150 A HA 0.052 4.372 4.320 -0.001 0.000 0.218 150 A C 2.188 179.749 177.584 -0.039 0.000 1.175 150 A CA 1.063 53.087 52.037 -0.021 0.000 0.628 150 A CB -0.823 18.151 19.000 -0.043 0.000 0.814 150 A HN 0.485 nan 8.150 nan 0.000 0.444 151 L N -1.512 119.698 121.223 -0.021 0.000 2.456 151 L HA -0.077 4.262 4.340 -0.001 0.000 0.224 151 L C 2.632 179.338 176.870 -0.274 0.000 1.148 151 L CA 0.807 55.610 54.840 -0.061 0.000 0.825 151 L CB -0.218 41.904 42.059 0.104 0.000 0.937 151 L HN 0.356 nan 8.230 nan 0.000 0.450 152 R N -2.035 118.307 120.500 -0.263 0.000 2.225 152 R HA 0.048 4.387 4.340 -0.001 0.000 0.194 152 R C 2.399 178.589 176.300 -0.183 0.000 0.957 152 R CA 0.564 56.485 56.100 -0.299 0.000 1.042 152 R CB 0.197 30.414 30.300 -0.138 0.000 1.004 152 R HN 0.069 nan 8.270 nan 0.000 0.509 153 S N 0.613 116.269 115.700 -0.072 0.000 2.425 153 S HA 0.159 4.629 4.470 -0.001 0.000 0.225 153 S C 0.841 175.448 174.600 0.012 0.000 1.024 153 S CA 0.301 58.503 58.200 0.003 0.000 0.951 153 S CB 0.085 63.342 63.200 0.095 0.000 0.796 153 S HN 0.337 nan 8.310 nan 0.000 0.498 154 A N 2.174 124.979 122.820 -0.025 0.000 2.366 154 A HA 0.458 4.778 4.320 -0.001 0.000 0.249 154 A C 0.349 177.873 177.584 -0.100 0.000 1.084 154 A CA -0.427 51.602 52.037 -0.015 0.000 0.794 154 A CB 0.259 19.251 19.000 -0.014 0.000 1.034 154 A HN 0.351 nan 8.150 nan 0.000 0.491 155 K N 0.453 120.790 120.400 -0.104 0.000 2.286 155 K HA 0.074 4.394 4.320 -0.001 0.000 0.256 155 K C 1.113 177.670 176.600 -0.071 0.000 0.999 155 K CA -0.049 56.163 56.287 -0.126 0.000 0.908 155 K CB 0.290 32.722 32.500 -0.113 0.000 0.981 155 K HN 0.697 nan 8.250 nan 0.000 0.500 156 R N 0.989 121.451 120.500 -0.063 0.000 2.285 156 R HA -0.075 4.265 4.340 -0.001 0.000 0.213 156 R C 0.920 177.229 176.300 0.015 0.000 1.068 156 R CA 1.083 57.170 56.100 -0.022 0.000 1.004 156 R CB 0.071 30.364 30.300 -0.013 0.000 0.873 156 R HN 0.339 nan 8.270 nan 0.000 0.467 157 R N -0.042 120.472 120.500 0.023 0.000 2.629 157 R HA 0.169 4.509 4.340 -0.001 0.000 0.408 157 R C 0.408 176.748 176.300 0.068 0.000 1.057 157 R CA -0.300 55.828 56.100 0.046 0.000 1.119 157 R CB 1.506 31.833 30.300 0.045 0.000 1.403 157 R HN 0.070 nan 8.270 nan 0.000 0.576 158 G N 0.734 109.572 108.800 0.063 0.000 2.588 158 G HA2 0.405 4.364 3.960 -0.001 0.000 0.278 158 G HA3 0.405 4.364 3.960 -0.001 0.000 0.278 158 G C -0.167 174.808 174.900 0.125 0.000 1.307 158 G CA -0.450 44.711 45.100 0.101 0.000 1.016 158 G HN 0.055 nan 8.290 nan 0.000 0.503 159 I N -0.391 120.298 120.570 0.199 0.000 2.474 159 I HA 0.355 4.525 4.170 -0.001 0.000 0.294 159 I C -0.965 175.341 176.117 0.314 0.000 1.005 159 I CA -0.681 60.782 61.300 0.272 0.000 1.113 159 I CB 2.064 40.264 38.000 0.334 0.000 1.289 159 I HN 0.178 nan 8.210 nan 0.000 0.436 160 L N 5.160 126.526 121.223 0.239 0.000 2.356 160 L HA 0.779 5.118 4.340 -0.001 0.000 0.277 160 L C -0.157 176.824 176.870 0.184 0.000 0.996 160 L CA -0.023 54.882 54.840 0.108 0.000 0.822 160 L CB 1.739 43.809 42.059 0.018 0.000 1.256 160 L HN 0.618 nan 8.230 nan 0.000 0.413 161 G N 4.597 113.463 108.800 0.110 0.000 2.422 161 G HA2 0.611 4.571 3.960 -0.001 0.000 0.317 161 G HA3 0.611 4.571 3.960 -0.001 0.000 0.317 161 G C -1.562 173.233 174.900 -0.173 0.000 1.210 161 G CA -0.373 44.749 45.100 0.037 0.000 0.930 161 G HN 0.483 nan 8.290 nan 0.000 0.468 162 V N 1.701 121.455 119.914 -0.266 0.000 2.656 162 V HA 0.685 4.805 4.120 -0.001 0.000 0.307 162 V C -0.059 175.919 176.094 -0.193 0.000 1.051 162 V CA -0.688 61.501 62.300 -0.184 0.000 0.893 162 V CB 2.120 33.870 31.823 -0.121 0.000 0.999 162 V HN 0.747 nan 8.190 nan 0.000 0.426 163 T N 3.164 117.645 114.554 -0.121 0.000 2.861 163 T HA 0.767 5.117 4.350 -0.001 0.000 0.287 163 T C -0.353 174.360 174.700 0.022 0.000 1.003 163 T CA -0.393 61.663 62.100 -0.073 0.000 0.977 163 T CB 1.781 70.567 68.868 -0.135 0.000 0.996 163 T HN 0.998 nan 8.240 nan 0.000 0.448 164 A N 1.972 124.869 122.820 0.128 0.000 2.319 164 A HA 0.628 4.948 4.320 -0.001 0.000 0.310 164 A C 0.963 178.718 177.584 0.286 0.000 1.152 164 A CA -0.606 51.541 52.037 0.183 0.000 0.783 164 A CB 0.819 19.904 19.000 0.142 0.000 1.184 164 A HN 0.779 nan 8.150 nan 0.000 0.474 165 T N 0.569 115.249 114.554 0.211 0.000 2.939 165 T HA 0.003 4.353 4.350 -0.001 0.000 0.254 165 T C 0.595 175.450 174.700 0.257 0.000 1.041 165 T CA 1.134 63.372 62.100 0.229 0.000 1.142 165 T CB -0.185 68.767 68.868 0.141 0.000 0.874 165 T HN 0.709 nan 8.240 nan 0.000 0.452 166 D N 1.686 122.206 120.400 0.200 0.000 2.367 166 D HA 0.248 4.888 4.640 -0.001 0.000 0.255 166 D C 1.113 177.523 176.300 0.184 0.000 1.300 166 D CA -0.249 53.850 54.000 0.165 0.000 0.959 166 D CB 0.296 41.171 40.800 0.125 0.000 1.064 166 D HN 0.280 nan 8.370 nan 0.000 0.509 167 G N 2.618 111.583 108.800 0.274 0.000 2.985 167 G HA2 0.113 4.073 3.960 -0.001 0.000 0.209 167 G HA3 0.113 4.073 3.960 -0.001 0.000 0.209 167 G C 1.353 176.322 174.900 0.116 0.000 1.165 167 G CA 0.422 45.742 45.100 0.367 0.000 0.776 167 G HN 0.545 nan 8.290 nan 0.000 0.541 168 A N 2.168 124.975 122.820 -0.023 0.000 1.877 168 A HA 0.036 4.356 4.320 -0.001 0.000 0.216 168 A C 0.967 178.449 177.584 -0.170 0.000 1.186 168 A CA 1.748 53.637 52.037 -0.247 0.000 0.620 168 A CB -0.741 17.881 19.000 -0.630 0.000 0.822 168 A HN 0.382 nan 8.150 nan 0.000 0.443 169 P HA -0.022 nan 4.420 nan 0.000 0.219 169 P C 1.481 178.745 177.300 -0.061 0.000 1.154 169 P CA 0.713 63.839 63.100 0.044 0.000 0.826 169 P CB -0.112 31.688 31.700 0.168 0.000 0.795 170 L N -0.900 120.197 121.223 -0.210 0.000 2.291 170 L HA -0.041 4.299 4.340 -0.001 0.000 0.214 170 L C 2.239 178.953 176.870 -0.261 0.000 1.120 170 L CA 0.955 55.529 54.840 -0.443 0.000 0.799 170 L CB -0.629 40.835 42.059 -0.992 0.000 0.925 170 L HN 0.034 nan 8.230 nan 0.000 0.446 171 C N -0.037 119.207 119.300 -0.094 0.000 2.791 171 C HA 0.352 4.812 4.460 -0.001 0.000 0.270 171 C C 1.810 176.761 174.990 -0.066 0.000 1.257 171 C CA 0.403 59.406 59.018 -0.025 0.000 1.699 171 C CB -0.914 26.890 27.740 0.105 0.000 1.904 171 C HN 0.822 nan 8.230 nan 0.000 0.603 172 G N 0.499 109.264 108.800 -0.057 0.000 2.195 172 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.246 172 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.246 172 G C 1.074 175.986 174.900 0.019 0.000 0.984 172 G CA 0.452 45.538 45.100 -0.024 0.000 0.633 172 G HN 0.622 nan 8.290 nan 0.000 0.525 173 A N -0.161 122.661 122.820 0.004 0.000 1.898 173 A HA 0.157 4.477 4.320 -0.001 0.000 0.216 173 A C 1.144 178.867 177.584 0.231 0.000 1.181 173 A CA 1.659 53.726 52.037 0.051 0.000 0.620 173 A CB -0.287 18.673 19.000 -0.065 0.000 0.819 173 A HN 0.787 nan 8.150 nan 0.000 0.442 174 H N -0.637 118.450 119.070 0.028 0.000 2.439 174 H HA 0.178 4.734 4.556 -0.001 0.000 0.239 174 H C -1.765 173.582 175.328 0.032 0.000 1.432 174 H CA -2.129 53.937 56.048 0.029 0.000 1.373 174 H CB 1.046 30.829 29.762 0.034 0.000 1.463 174 H HN 0.376 nan 8.280 nan 0.000 0.530 175 P HA -0.211 nan 4.420 nan 0.000 0.215 175 P C 1.361 178.707 177.300 0.077 0.000 1.153 175 P CA 1.136 64.291 63.100 0.092 0.000 0.853 175 P CB 0.429 32.174 31.700 0.075 0.000 0.788 176 R N 0.025 120.560 120.500 0.059 0.000 2.081 176 R HA -0.033 4.307 4.340 -0.001 0.000 0.235 176 R C 2.567 178.893 176.300 0.044 0.000 1.131 176 R CA 1.533 57.655 56.100 0.036 0.000 0.960 176 R CB -1.099 29.208 30.300 0.011 0.000 0.856 176 R HN 0.171 nan 8.270 nan 0.000 0.436 177 A N 0.616 123.476 122.820 0.066 0.000 1.930 177 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 177 A C 2.391 180.031 177.584 0.094 0.000 1.175 177 A CA 1.349 53.430 52.037 0.073 0.000 0.627 177 A CB -0.861 18.212 19.000 0.123 0.000 0.815 177 A HN 0.513 nan 8.150 nan 0.000 0.443 178 C N -1.111 118.268 119.300 0.132 0.000 2.440 178 C HA -0.008 4.451 4.460 -0.001 0.000 0.278 178 C C 2.513 177.590 174.990 0.145 0.000 1.295 178 C CA 1.166 60.297 59.018 0.190 0.000 1.738 178 C CB -1.453 26.364 27.740 0.128 0.000 1.987 178 C HN 0.514 nan 8.230 nan 0.000 0.492 179 L N 1.036 122.310 121.223 0.085 0.000 2.046 179 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 179 L C 2.818 179.710 176.870 0.037 0.000 1.077 179 L CA 1.807 56.682 54.840 0.060 0.000 0.747 179 L CB -0.765 41.318 42.059 0.040 0.000 0.896 179 L HN 0.321 nan 8.230 nan 0.000 0.432 180 R N -0.642 119.867 120.500 0.016 0.000 2.066 180 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 180 R C 2.191 178.450 176.300 -0.067 0.000 1.131 180 R CA 1.349 57.439 56.100 -0.017 0.000 0.955 180 R CB -0.258 30.028 30.300 -0.023 0.000 0.851 180 R HN 0.373 nan 8.270 nan 0.000 0.432 181 K N -0.649 119.672 120.400 -0.132 0.000 2.098 181 K HA -0.049 4.271 4.320 -0.001 0.000 0.203 181 K C 1.305 177.584 176.600 -0.534 0.000 1.051 181 K CA 1.139 57.197 56.287 -0.382 0.000 0.957 181 K CB 0.132 32.288 32.500 -0.574 0.000 0.738 181 K HN 0.184 nan 8.250 nan 0.000 0.447 182 Y N 0.313 120.603 120.300 -0.017 0.000 2.467 182 Y HA 0.313 4.863 4.550 -0.001 0.000 0.250 182 Y C -0.016 175.895 175.900 0.018 0.000 1.155 182 Y CA -0.413 57.675 58.100 -0.019 0.000 1.249 182 Y CB 0.073 38.496 38.460 -0.061 0.000 1.146 182 Y HN -0.097 nan 8.280 nan 0.000 0.524 183 L N 0.244 121.538 121.223 0.119 0.000 3.739 183 L HA -0.279 4.060 4.340 -0.001 0.000 0.442 183 L C -0.081 176.839 176.870 0.083 0.000 1.241 183 L CA 0.659 55.554 54.840 0.092 0.000 0.819 183 L CB -1.808 40.310 42.059 0.098 0.000 1.679 183 L HN 0.292 nan 8.230 nan 0.000 0.889 184 A N -0.665 122.208 122.820 0.087 0.000 2.594 184 A HA 0.786 5.106 4.320 -0.001 0.000 0.295 184 A C -0.603 177.014 177.584 0.055 0.000 1.071 184 A CA -0.491 51.578 52.037 0.054 0.000 0.685 184 A CB 1.745 20.758 19.000 0.021 0.000 1.285 184 A HN -0.037 nan 8.150 nan 0.000 0.405 185 V N 3.795 123.741 119.914 0.053 0.000 2.368 185 V HA 0.404 4.524 4.120 -0.001 0.000 0.266 185 V C -1.907 174.259 176.094 0.120 0.000 1.045 185 V CA -1.081 61.260 62.300 0.068 0.000 0.899 185 V CB 0.880 32.715 31.823 0.019 0.000 1.006 185 V HN 0.794 nan 8.190 nan 0.000 0.470 186 P HA 0.286 nan 4.420 nan 0.000 0.276 186 P C -1.000 176.332 177.300 0.054 0.000 1.244 186 P CA -0.565 62.551 63.100 0.026 0.000 0.801 186 P CB 1.850 33.532 31.700 -0.031 0.000 1.006 187 L N 2.953 124.047 121.223 -0.215 0.000 2.319 187 L HA 0.444 4.784 4.340 -0.001 0.000 0.281 187 L C 0.106 176.718 176.870 -0.429 0.000 1.005 187 L CA -0.815 53.682 54.840 -0.571 0.000 0.828 187 L CB 0.896 42.344 42.059 -1.018 0.000 1.227 187 L HN 0.303 nan 8.230 nan 0.000 0.415 188 R N 3.695 124.003 120.500 -0.320 0.000 2.546 188 R HA 0.976 5.316 4.340 -0.001 0.000 0.266 188 R C 0.401 176.504 176.300 -0.328 0.000 1.086 188 R CA -0.157 55.798 56.100 -0.242 0.000 1.160 188 R CB -0.028 30.205 30.300 -0.112 0.000 1.138 188 R HN 0.991 nan 8.270 nan 0.000 0.567 189 G N -0.059 108.594 108.800 -0.246 0.000 2.447 189 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.220 189 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.220 189 G C 0.296 175.027 174.900 -0.283 0.000 1.261 189 G CA -0.111 44.847 45.100 -0.238 0.000 1.000 189 G HN 0.763 nan 8.290 nan 0.000 0.515 190 E N -0.213 119.853 120.200 -0.223 0.000 2.209 190 E HA -0.107 4.242 4.350 -0.001 0.000 0.196 190 E C 2.091 178.510 176.600 -0.302 0.000 0.993 190 E CA 1.680 57.970 56.400 -0.183 0.000 0.819 190 E CB -0.087 29.600 29.700 -0.023 0.000 0.745 190 E HN 0.360 nan 8.360 nan 0.000 0.477 191 L N 1.458 122.375 121.223 -0.509 0.000 2.592 191 L HA 0.060 4.400 4.340 -0.001 0.000 0.227 191 L C 2.503 179.080 176.870 -0.488 0.000 1.127 191 L CA 0.447 54.907 54.840 -0.632 0.000 0.884 191 L CB -0.461 41.115 42.059 -0.804 0.000 1.065 191 L HN 0.415 nan 8.230 nan 0.000 0.457 192 C N -1.691 117.349 119.300 -0.433 0.000 2.403 192 C HA -0.224 4.236 4.460 -0.001 0.000 0.277 192 C C 2.509 177.407 174.990 -0.153 0.000 1.248 192 C CA 0.848 59.682 59.018 -0.307 0.000 1.762 192 C CB -1.463 26.136 27.740 -0.236 0.000 2.014 192 C HN 0.606 nan 8.230 nan 0.000 0.486 193 H N 0.507 119.408 119.070 -0.283 0.000 2.352 193 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 193 H C 2.439 177.599 175.328 -0.280 0.000 1.097 193 H CA 1.809 57.622 56.048 -0.392 0.000 1.311 193 H CB -0.089 29.267 29.762 -0.676 0.000 1.377 193 H HN 0.656 nan 8.280 nan 0.000 0.504 194 E N 0.646 120.526 120.200 -0.534 0.000 2.076 194 E HA -0.106 4.244 4.350 -0.001 0.000 0.190 194 E C 2.290 178.638 176.600 -0.419 0.000 0.979 194 E CA 0.676 56.478 56.400 -0.997 0.000 0.807 194 E CB 0.246 29.214 29.700 -1.220 0.000 0.761 194 E HN 0.154 nan 8.360 nan 0.000 0.454 195 V N 0.786 120.487 119.914 -0.356 0.000 2.332 195 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 195 V C 2.400 178.366 176.094 -0.213 0.000 1.055 195 V CA 1.961 64.090 62.300 -0.286 0.000 1.038 195 V CB -0.940 30.680 31.823 -0.338 0.000 0.651 195 V HN 0.505 nan 8.190 nan 0.000 0.450 196 G N -0.652 108.044 108.800 -0.174 0.000 2.422 196 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 196 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 196 G C 1.689 176.437 174.900 -0.253 0.000 1.146 196 G CA 1.543 46.452 45.100 -0.318 0.000 0.769 196 G HN 0.475 nan 8.290 nan 0.000 0.547 197 T N 0.400 115.025 114.554 0.119 0.000 2.777 197 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 197 T C 2.483 177.223 174.700 0.067 0.000 1.040 197 T CA 0.973 63.219 62.100 0.244 0.000 1.141 197 T CB -0.103 69.035 68.868 0.450 0.000 0.868 197 T HN 0.250 nan 8.240 nan 0.000 0.444 198 R N 0.176 120.682 120.500 0.011 0.000 2.148 198 R HA 0.168 4.508 4.340 -0.001 0.000 0.223 198 R C 2.318 178.612 176.300 -0.011 0.000 1.088 198 R CA 0.739 56.867 56.100 0.047 0.000 0.985 198 R CB -0.314 29.995 30.300 0.015 0.000 0.880 198 R HN 0.396 nan 8.270 nan 0.000 0.451 199 I N 0.652 121.149 120.570 -0.121 0.000 2.252 199 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 199 I C 2.378 178.402 176.117 -0.156 0.000 1.102 199 I CA 1.038 62.242 61.300 -0.160 0.000 1.385 199 I CB -0.135 37.701 38.000 -0.273 0.000 1.064 199 I HN 0.208 nan 8.210 nan 0.000 0.414 200 L N 0.350 121.439 121.223 -0.223 0.000 2.017 200 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 200 L C 2.593 179.413 176.870 -0.083 0.000 1.073 200 L CA 1.543 56.282 54.840 -0.170 0.000 0.745 200 L CB -0.127 41.831 42.059 -0.167 0.000 0.894 200 L HN 0.052 nan 8.230 nan 0.000 0.432 201 V N -0.024 119.836 119.914 -0.090 0.000 2.343 201 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 201 V C 2.651 178.671 176.094 -0.123 0.000 1.051 201 V CA 1.855 64.044 62.300 -0.185 0.000 1.036 201 V CB -1.330 30.296 31.823 -0.329 0.000 0.654 201 V HN 0.646 nan 8.190 nan 0.000 0.451 202 G N -0.786 108.029 108.800 0.026 0.000 2.422 202 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 202 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 202 G C 1.758 176.715 174.900 0.095 0.000 1.146 202 G CA 1.150 46.318 45.100 0.114 0.000 0.769 202 G HN 0.385 nan 8.290 nan 0.000 0.547 203 V N 0.716 120.677 119.914 0.079 0.000 2.548 203 V HA -0.008 4.112 4.120 -0.001 0.000 0.249 203 V C 2.708 178.888 176.094 0.144 0.000 1.055 203 V CA 1.221 63.609 62.300 0.146 0.000 1.065 203 V CB -0.219 31.699 31.823 0.159 0.000 0.681 203 V HN 0.448 nan 8.190 nan 0.000 0.462 204 I N 0.391 120.987 120.570 0.044 0.000 2.226 204 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 204 I C 2.704 178.876 176.117 0.092 0.000 1.100 204 I CA 1.483 62.800 61.300 0.030 0.000 1.374 204 I CB -0.673 37.298 38.000 -0.049 0.000 1.057 204 I HN 0.361 nan 8.210 nan 0.000 0.413 205 A N 0.896 123.750 122.820 0.056 0.000 1.902 205 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 205 A C 2.411 180.106 177.584 0.186 0.000 1.181 205 A CA 1.536 53.637 52.037 0.107 0.000 0.623 205 A CB -0.559 18.530 19.000 0.148 0.000 0.818 205 A HN 0.310 nan 8.150 nan 0.000 0.443 206 R N -2.165 118.462 120.500 0.212 0.000 2.075 206 R HA -0.112 4.227 4.340 -0.001 0.000 0.232 206 R C 2.007 178.421 176.300 0.190 0.000 1.126 206 R CA 1.649 57.879 56.100 0.217 0.000 0.963 206 R CB -0.447 29.977 30.300 0.207 0.000 0.858 206 R HN 0.624 nan 8.270 nan 0.000 0.435 207 Y N 0.323 120.668 120.300 0.076 0.000 2.293 207 Y HA -0.106 4.444 4.550 -0.001 0.000 0.291 207 Y C 2.356 178.314 175.900 0.095 0.000 1.137 207 Y CA 1.073 59.215 58.100 0.069 0.000 1.202 207 Y CB -0.286 38.227 38.460 0.089 0.000 0.990 207 Y HN 0.120 nan 8.280 nan 0.000 0.537 208 A N -0.344 122.643 122.820 0.279 0.000 1.968 208 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 208 A C 2.445 180.140 177.584 0.185 0.000 1.169 208 A CA 1.234 53.441 52.037 0.284 0.000 0.638 208 A CB -1.067 18.058 19.000 0.209 0.000 0.812 208 A HN 0.360 nan 8.150 nan 0.000 0.446 209 A N 1.470 124.354 122.820 0.107 0.000 1.917 209 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 209 A C 2.063 179.629 177.584 -0.031 0.000 1.182 209 A CA 2.134 54.206 52.037 0.058 0.000 0.633 209 A CB -0.627 18.414 19.000 0.068 0.000 0.819 209 A HN 0.738 nan 8.150 nan 0.000 0.448 210 K N -1.887 118.408 120.400 -0.176 0.000 2.360 210 K HA -0.142 4.178 4.320 -0.001 0.000 0.201 210 K C 0.707 177.115 176.600 -0.319 0.000 1.046 210 K CA 1.474 57.579 56.287 -0.303 0.000 0.945 210 K CB -0.409 31.817 32.500 -0.455 0.000 0.750 210 K HN 0.506 nan 8.250 nan 0.000 0.464 211 Y N 1.778 122.105 120.300 0.044 0.000 2.470 211 Y HA 0.121 4.671 4.550 -0.000 0.000 0.284 211 Y C -0.477 175.449 175.900 0.043 0.000 1.188 211 Y CA -0.669 57.460 58.100 0.049 0.000 1.269 211 Y CB -0.130 38.366 38.460 0.060 0.000 1.094 211 Y HN 0.118 nan 8.280 nan 0.000 0.518 212 D N 0.649 121.120 120.400 0.119 0.000 2.699 212 D HA -0.192 4.447 4.640 -0.001 0.000 0.239 212 D C -0.802 175.566 176.300 0.114 0.000 1.136 212 D CA 0.763 54.818 54.000 0.093 0.000 0.668 212 D CB -1.276 39.570 40.800 0.077 0.000 1.060 212 D HN 0.323 nan 8.370 nan 0.000 0.429 213 L N -0.509 120.797 121.223 0.138 0.000 2.381 213 L HA 0.764 5.104 4.340 -0.001 0.000 0.268 213 L C 1.219 178.164 176.870 0.124 0.000 0.997 213 L CA -0.730 54.189 54.840 0.131 0.000 0.818 213 L CB 2.269 44.424 42.059 0.159 0.000 1.310 213 L HN 0.076 nan 8.230 nan 0.000 0.416 214 G N 1.564 110.431 108.800 0.112 0.000 2.932 214 G HA2 0.863 4.823 3.960 -0.001 0.000 0.283 214 G HA3 0.863 4.823 3.960 -0.001 0.000 0.283 214 G C -1.084 173.879 174.900 0.105 0.000 1.336 214 G CA -0.601 44.574 45.100 0.125 0.000 1.056 214 G HN 0.662 nan 8.290 nan 0.000 0.522 215 I N -3.096 117.538 120.570 0.106 0.000 2.994 215 I HA 0.679 4.849 4.170 -0.001 0.000 0.306 215 I C -2.047 174.112 176.117 0.069 0.000 1.195 215 I CA -1.079 60.245 61.300 0.039 0.000 1.001 215 I CB 2.986 40.937 38.000 -0.082 0.000 1.244 215 I HN 0.156 nan 8.210 nan 0.000 0.437 216 D N 3.376 123.803 120.400 0.046 0.000 2.649 216 D HA 0.441 5.081 4.640 -0.001 0.000 0.249 216 D C -0.696 175.623 176.300 0.031 0.000 1.112 216 D CA -0.213 53.846 54.000 0.098 0.000 0.850 216 D CB 3.042 43.905 40.800 0.106 0.000 1.399 216 D HN 0.367 nan 8.370 nan 0.000 0.503 217 V N 4.041 123.979 119.914 0.040 0.000 2.488 217 V HA 0.158 4.277 4.120 -0.001 0.000 0.277 217 V C 1.654 177.804 176.094 0.094 0.000 1.046 217 V CA 0.002 62.308 62.300 0.011 0.000 0.986 217 V CB 1.021 32.847 31.823 0.005 0.000 0.989 217 V HN 0.527 nan 8.190 nan 0.000 0.475 218 I N 4.274 124.909 120.570 0.109 0.000 2.429 218 I HA 0.149 4.319 4.170 -0.001 0.000 0.247 218 I C 0.204 176.399 176.117 0.129 0.000 1.099 218 I CA 1.126 62.488 61.300 0.103 0.000 1.422 218 I CB 0.332 38.386 38.000 0.089 0.000 1.112 218 I HN 0.452 nan 8.210 nan 0.000 0.430 219 L N 0.224 121.583 121.223 0.226 0.000 2.705 219 L HA 0.693 5.033 4.340 -0.001 0.000 0.260 219 L C -1.647 175.449 176.870 0.378 0.000 0.921 219 L CA -0.325 54.686 54.840 0.285 0.000 0.948 219 L CB 1.599 43.819 42.059 0.270 0.000 1.427 219 L HN -0.014 nan 8.230 nan 0.000 0.432 220 A N 4.172 127.175 122.820 0.304 0.000 2.398 220 A HA 0.900 5.220 4.320 -0.001 0.000 0.301 220 A C -1.756 176.023 177.584 0.325 0.000 1.041 220 A CA -0.207 51.968 52.037 0.229 0.000 0.711 220 A CB 1.130 20.230 19.000 0.166 0.000 1.240 220 A HN 1.350 nan 8.150 nan 0.000 0.420 221 Y N -0.401 119.996 120.300 0.161 0.000 2.725 221 Y HA 0.749 5.298 4.550 -0.001 0.000 0.333 221 Y C -1.483 174.531 175.900 0.191 0.000 1.242 221 Y CA -1.641 56.520 58.100 0.101 0.000 1.059 221 Y CB 0.898 39.157 38.460 -0.335 0.000 1.306 221 Y HN 0.791 nan 8.280 nan 0.000 0.454 222 Y N 2.092 122.577 120.300 0.307 0.000 2.429 222 Y HA 0.759 5.309 4.550 -0.000 0.000 0.342 222 Y C -1.290 174.488 175.900 -0.203 0.000 1.004 222 Y CA -1.214 56.805 58.100 -0.135 0.000 1.075 222 Y CB 1.856 40.272 38.460 -0.074 0.000 1.214 222 Y HN 0.793 nan 8.280 nan 0.000 0.455 223 K N 4.377 123.844 120.400 -1.555 0.000 2.587 223 K HA 0.262 4.582 4.320 -0.001 0.000 0.256 223 K C -1.418 174.299 176.600 -1.472 0.000 0.974 223 K CA -0.372 55.158 56.287 -1.262 0.000 0.855 223 K CB 0.939 32.982 32.500 -0.762 0.000 1.292 223 K HN 0.648 nan 8.250 nan 0.000 0.444 224 D N 4.587 124.378 120.400 -1.016 0.000 2.802 224 D HA -0.225 4.415 4.640 -0.001 0.000 0.229 224 D C -0.602 175.381 176.300 -0.527 0.000 1.203 224 D CA 1.740 55.350 54.000 -0.651 0.000 0.712 224 D CB -0.767 39.873 40.800 -0.268 0.000 0.973 224 D HN 0.794 nan 8.370 nan 0.000 0.407 225 H N -2.501 116.245 119.070 -0.540 0.000 2.936 225 H HA -0.252 4.303 4.556 -0.001 0.000 0.276 225 H C -0.304 174.956 175.328 -0.113 0.000 1.216 225 H CA 1.562 57.511 56.048 -0.164 0.000 1.132 225 H CB -2.638 27.148 29.762 0.040 0.000 1.303 225 H HN 0.604 nan 8.280 nan 0.000 0.370 226 Y N -2.100 117.921 120.300 -0.465 0.000 2.504 226 Y HA 0.667 5.217 4.550 -0.000 0.000 0.344 226 Y C -1.375 174.250 175.900 -0.458 0.000 1.023 226 Y CA -2.260 55.705 58.100 -0.226 0.000 1.020 226 Y CB 0.716 39.108 38.460 -0.114 0.000 1.282 226 Y HN -0.143 nan 8.280 nan 0.000 0.454 227 F N 3.565 123.619 119.950 0.173 0.000 2.443 227 F HA 0.740 5.266 4.527 -0.001 0.000 0.335 227 F C 0.226 176.005 175.800 -0.035 0.000 1.104 227 F CA -0.808 57.225 58.000 0.055 0.000 1.013 227 F CB 1.577 40.613 39.000 0.061 0.000 1.136 227 F HN 0.390 nan 8.300 nan 0.000 0.470 228 R N 1.953 122.373 120.500 -0.133 0.000 2.621 228 R HA 0.846 5.186 4.340 -0.001 0.000 0.292 228 R C -1.467 174.620 176.300 -0.355 0.000 0.969 228 R CA -1.066 54.809 56.100 -0.376 0.000 0.887 228 R CB 1.900 31.715 30.300 -0.808 0.000 1.180 228 R HN 0.777 nan 8.270 nan 0.000 0.450 229 A N 4.170 126.756 122.820 -0.390 0.000 2.402 229 A HA 0.672 4.991 4.320 -0.001 0.000 0.291 229 A C -1.478 175.891 177.584 -0.359 0.000 1.051 229 A CA -0.577 51.307 52.037 -0.254 0.000 0.716 229 A CB 0.698 19.613 19.000 -0.142 0.000 1.223 229 A HN 0.536 nan 8.150 nan 0.000 0.425 230 F N 2.432 122.406 119.950 0.041 0.000 2.402 230 F HA 0.553 5.079 4.527 -0.001 0.000 0.355 230 F C 0.423 176.238 175.800 0.025 0.000 1.123 230 F CA -0.566 57.476 58.000 0.070 0.000 1.021 230 F CB 2.269 41.317 39.000 0.081 0.000 1.160 230 F HN 0.529 nan 8.300 nan 0.000 0.451 231 V N 0.539 120.556 119.914 0.172 0.000 2.914 231 V HA 0.724 4.843 4.120 -0.001 0.000 0.314 231 V C -1.011 175.143 176.094 0.100 0.000 1.084 231 V CA -1.206 61.138 62.300 0.074 0.000 0.963 231 V CB 1.971 33.773 31.823 -0.035 0.000 1.025 231 V HN 0.577 nan 8.190 nan 0.000 0.432 232 K N 3.452 123.893 120.400 0.069 0.000 2.293 232 K HA 0.631 4.951 4.320 -0.001 0.000 0.267 232 K C -0.814 175.823 176.600 0.061 0.000 1.010 232 K CA -0.542 55.789 56.287 0.073 0.000 0.875 232 K CB 0.902 33.440 32.500 0.063 0.000 1.106 232 K HN 0.864 nan 8.250 nan 0.000 0.450 233 L N 4.578 125.840 121.223 0.065 0.000 2.416 233 L HA 0.264 4.604 4.340 -0.001 0.000 0.272 233 L C 0.306 177.213 176.870 0.062 0.000 1.161 233 L CA -0.244 54.633 54.840 0.061 0.000 0.845 233 L CB 0.510 42.601 42.059 0.054 0.000 1.119 233 L HN 0.450 nan 8.230 nan 0.000 0.464 234 K N 2.092 122.535 120.400 0.070 0.000 2.244 234 K HA 0.278 4.598 4.320 -0.001 0.000 0.260 234 K C -0.957 175.685 176.600 0.069 0.000 0.951 234 K CA -0.751 55.578 56.287 0.070 0.000 0.826 234 K CB 1.864 34.413 32.500 0.082 0.000 1.108 234 K HN 0.357 nan 8.250 nan 0.000 0.433 235 D N 1.414 121.849 120.400 0.058 0.000 2.347 235 D HA 0.490 5.129 4.640 -0.001 0.000 0.235 235 D C -0.209 176.124 176.300 0.055 0.000 1.149 235 D CA 0.402 54.435 54.000 0.055 0.000 0.850 235 D CB 0.572 41.397 40.800 0.041 0.000 1.061 235 D HN 0.702 nan 8.370 nan 0.000 0.487 236 G N 1.807 110.645 108.800 0.062 0.000 2.277 236 G HA2 0.361 4.321 3.960 -0.001 0.000 0.272 236 G HA3 0.361 4.321 3.960 -0.001 0.000 0.272 236 G C 0.476 175.411 174.900 0.059 0.000 1.692 236 G CA -0.065 45.068 45.100 0.055 0.000 0.926 236 G HN 0.450 nan 8.290 nan 0.000 0.720 237 A N 1.306 124.155 122.820 0.049 0.000 1.908 237 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 237 A C 2.487 180.097 177.584 0.043 0.000 1.181 237 A CA 2.393 54.455 52.037 0.043 0.000 0.627 237 A CB -0.300 18.717 19.000 0.030 0.000 0.818 237 A HN 0.775 nan 8.150 nan 0.000 0.445 238 R N 0.366 120.890 120.500 0.041 0.000 2.096 238 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 238 R C 1.954 178.287 176.300 0.056 0.000 1.127 238 R CA 1.753 57.878 56.100 0.042 0.000 0.968 238 R CB -0.501 29.821 30.300 0.037 0.000 0.861 238 R HN 0.613 nan 8.270 nan 0.000 0.440 239 K N -0.366 120.072 120.400 0.063 0.000 2.148 239 K HA 0.001 4.321 4.320 -0.001 0.000 0.204 239 K C 2.120 178.779 176.600 0.098 0.000 1.050 239 K CA 1.312 57.647 56.287 0.080 0.000 0.942 239 K CB -0.267 32.281 32.500 0.079 0.000 0.724 239 K HN 0.383 nan 8.250 nan 0.000 0.446 240 G N 1.689 110.542 108.800 0.088 0.000 2.402 240 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 240 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 240 G C 1.009 175.968 174.900 0.098 0.000 1.162 240 G CA 0.823 45.982 45.100 0.099 0.000 0.777 240 G HN 0.163 nan 8.290 nan 0.000 0.539 241 D N 0.957 121.400 120.400 0.071 0.000 2.104 241 D HA -0.086 4.554 4.640 -0.001 0.000 0.194 241 D C 2.417 178.766 176.300 0.080 0.000 0.994 241 D CA 1.062 55.098 54.000 0.060 0.000 0.830 241 D CB -0.283 40.539 40.800 0.036 0.000 0.959 241 D HN 0.469 nan 8.370 nan 0.000 0.452 242 E N -0.017 120.234 120.200 0.084 0.000 2.153 242 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 242 E C 1.984 178.656 176.600 0.121 0.000 0.988 242 E CA 1.027 57.479 56.400 0.087 0.000 0.811 242 E CB -0.027 29.722 29.700 0.082 0.000 0.746 242 E HN 0.198 nan 8.360 nan 0.000 0.466 243 T N 1.502 116.160 114.554 0.174 0.000 2.737 243 T HA -0.070 4.280 4.350 -0.001 0.000 0.265 243 T C 1.919 176.785 174.700 0.277 0.000 1.038 243 T CA 0.691 62.963 62.100 0.288 0.000 1.144 243 T CB -0.142 68.903 68.868 0.295 0.000 0.866 243 T HN 0.097 nan 8.240 nan 0.000 0.434 244 L N 0.810 122.167 121.223 0.223 0.000 2.191 244 L HA -0.068 4.272 4.340 -0.001 0.000 0.212 244 L C 2.484 179.469 176.870 0.192 0.000 1.103 244 L CA 1.246 56.234 54.840 0.248 0.000 0.769 244 L CB -0.576 41.630 42.059 0.245 0.000 0.908 244 L HN 0.354 nan 8.230 nan 0.000 0.438 245 E N 0.088 120.360 120.200 0.119 0.000 2.418 245 E HA -0.144 4.206 4.350 -0.001 0.000 0.197 245 E C 1.517 178.105 176.600 -0.020 0.000 1.026 245 E CA 0.498 56.938 56.400 0.067 0.000 0.862 245 E CB 0.175 29.904 29.700 0.048 0.000 0.799 245 E HN 0.434 nan 8.360 nan 0.000 0.518 246 K N 0.157 120.498 120.400 -0.098 0.000 2.404 246 K HA 0.145 4.465 4.320 -0.001 0.000 0.194 246 K C 0.361 176.725 176.600 -0.393 0.000 1.023 246 K CA -0.048 56.015 56.287 -0.375 0.000 1.094 246 K CB 0.470 32.491 32.500 -0.799 0.000 0.841 246 K HN 0.050 nan 8.250 nan 0.000 0.523 247 L N 0.192 121.338 121.223 -0.129 0.000 2.439 247 L HA 0.331 4.671 4.340 -0.001 0.000 0.261 247 L C 0.738 177.517 176.870 -0.152 0.000 1.153 247 L CA -0.317 54.459 54.840 -0.107 0.000 0.808 247 L CB 1.169 43.209 42.059 -0.032 0.000 1.126 247 L HN 0.145 nan 8.230 nan 0.000 0.460 248 G N -0.125 108.505 108.800 -0.285 0.000 2.490 248 G HA2 0.488 4.447 3.960 -0.001 0.000 0.308 248 G HA3 0.488 4.447 3.960 -0.001 0.000 0.308 248 G C -2.253 172.294 174.900 -0.589 0.000 1.286 248 G CA -0.394 44.566 45.100 -0.233 0.000 0.825 248 G HN 0.289 nan 8.290 nan 0.000 0.479 249 Y N -1.250 118.995 120.300 -0.092 0.000 2.605 249 Y HA 0.764 5.314 4.550 -0.000 0.000 0.343 249 Y C 0.115 175.895 175.900 -0.201 0.000 1.036 249 Y CA -0.828 57.166 58.100 -0.177 0.000 1.065 249 Y CB 2.311 40.610 38.460 -0.268 0.000 1.288 249 Y HN 0.427 nan 8.280 nan 0.000 0.481 250 I N 1.485 121.991 120.570 -0.107 0.000 2.569 250 I HA 0.384 4.554 4.170 -0.001 0.000 0.296 250 I C -1.479 174.579 176.117 -0.098 0.000 1.028 250 I CA -0.893 60.374 61.300 -0.054 0.000 1.082 250 I CB 1.688 39.654 38.000 -0.055 0.000 1.264 250 I HN 0.446 nan 8.210 nan 0.000 0.429 251 Y N 4.989 125.467 120.300 0.296 0.000 2.393 251 Y HA 0.551 5.101 4.550 -0.000 0.000 0.341 251 Y C -0.733 175.386 175.900 0.365 0.000 0.988 251 Y CA -0.699 57.589 58.100 0.313 0.000 1.078 251 Y CB 1.882 40.443 38.460 0.168 0.000 1.203 251 Y HN 0.343 nan 8.280 nan 0.000 0.453 252 F N 3.186 123.337 119.950 0.335 0.000 2.539 252 F HA 0.356 4.882 4.527 -0.000 0.000 0.318 252 F C -0.964 174.912 175.800 0.127 0.000 1.135 252 F CA -1.008 57.087 58.000 0.158 0.000 0.915 252 F CB 1.179 40.170 39.000 -0.016 0.000 1.176 252 F HN 0.419 nan 8.300 nan 0.000 0.440 253 D N 5.099 125.186 120.400 -0.521 0.000 2.347 253 D HA 0.124 4.764 4.640 -0.001 0.000 0.235 253 D C 0.523 176.473 176.300 -0.584 0.000 1.149 253 D CA 0.050 53.812 54.000 -0.396 0.000 0.850 253 D CB 0.970 41.560 40.800 -0.349 0.000 1.061 253 D HN 0.579 nan 8.370 nan 0.000 0.487 254 D N 2.910 123.183 120.400 -0.213 0.000 2.263 254 D HA -0.120 4.519 4.640 -0.001 0.000 0.208 254 D C 1.162 177.416 176.300 -0.076 0.000 0.971 254 D CA 0.844 54.809 54.000 -0.059 0.000 0.867 254 D CB 0.497 41.359 40.800 0.102 0.000 0.929 254 D HN 0.494 nan 8.370 nan 0.000 0.492 255 K N -0.256 120.081 120.400 -0.105 0.000 2.400 255 K HA 0.012 4.332 4.320 -0.001 0.000 0.194 255 K C 1.739 178.294 176.600 -0.076 0.000 1.033 255 K CA 0.842 57.091 56.287 -0.063 0.000 1.021 255 K CB 0.533 33.005 32.500 -0.046 0.000 0.808 255 K HN 0.175 nan 8.250 nan 0.000 0.505 256 T N -5.203 109.254 114.554 -0.162 0.000 2.966 256 T HA 0.200 4.550 4.350 -0.001 0.000 0.254 256 T C 1.386 176.010 174.700 -0.128 0.000 0.961 256 T CA 0.497 62.528 62.100 -0.115 0.000 0.915 256 T CB 0.884 69.641 68.868 -0.185 0.000 1.186 256 T HN 0.183 nan 8.240 nan 0.000 0.505 257 G N 1.886 110.456 108.800 -0.384 0.000 2.176 257 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.253 257 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.253 257 G C -0.058 174.656 174.900 -0.311 0.000 0.979 257 G CA 0.363 45.283 45.100 -0.301 0.000 0.641 257 G HN 0.873 nan 8.290 nan 0.000 0.530 258 K N 0.491 120.483 120.400 -0.679 0.000 2.298 258 K HA 0.572 4.892 4.320 -0.001 0.000 0.280 258 K C 0.320 176.706 176.600 -0.357 0.000 1.032 258 K CA -0.677 55.119 56.287 -0.817 0.000 0.958 258 K CB 0.119 31.831 32.500 -1.313 0.000 0.978 258 K HN 0.406 nan 8.250 nan 0.000 0.472 259 F N 0.587 120.495 119.950 -0.070 0.000 2.556 259 F HA 0.569 5.095 4.527 -0.000 0.000 0.327 259 F C -0.892 174.946 175.800 0.063 0.000 1.059 259 F CA -1.022 57.012 58.000 0.057 0.000 0.953 259 F CB 1.178 40.244 39.000 0.110 0.000 1.227 259 F HN 0.469 nan 8.300 nan 0.000 0.478 260 E N 2.131 122.596 120.200 0.443 0.000 2.317 260 E HA 0.638 4.987 4.350 -0.001 0.000 0.270 260 E C -1.524 175.336 176.600 0.434 0.000 0.885 260 E CA -0.941 55.669 56.400 0.350 0.000 0.760 260 E CB 3.094 32.942 29.700 0.247 0.000 1.227 260 E HN 0.588 nan 8.360 nan 0.000 0.434 261 L N 1.352 122.776 121.223 0.335 0.000 2.346 261 L HA 0.532 4.872 4.340 -0.001 0.000 0.274 261 L C -0.376 176.641 176.870 0.246 0.000 1.007 261 L CA -0.671 54.319 54.840 0.250 0.000 0.818 261 L CB 1.814 43.976 42.059 0.171 0.000 1.284 261 L HN 0.591 nan 8.230 nan 0.000 0.424 262 E N 2.669 123.016 120.200 0.244 0.000 2.255 262 E HA 0.218 4.568 4.350 -0.001 0.000 0.256 262 E C -1.293 175.420 176.600 0.188 0.000 0.887 262 E CA -0.576 55.975 56.400 0.251 0.000 0.782 262 E CB 1.756 31.699 29.700 0.406 0.000 1.214 262 E HN 0.544 nan 8.360 nan 0.000 0.417 263 Q N 2.709 122.583 119.800 0.123 0.000 2.267 263 Q HA 0.602 4.941 4.340 -0.001 0.000 0.255 263 Q C -0.570 175.506 176.000 0.126 0.000 0.923 263 Q CA 0.086 55.937 55.803 0.080 0.000 0.925 263 Q CB 1.310 30.067 28.738 0.031 0.000 1.195 263 Q HN 0.756 nan 8.270 nan 0.000 0.417 264 G N 1.883 110.774 108.800 0.153 0.000 2.358 264 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.303 264 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.303 264 G C -0.912 174.167 174.900 0.297 0.000 1.537 264 G CA -0.861 44.363 45.100 0.206 0.000 0.928 264 G HN 0.656 nan 8.290 nan 0.000 0.656 265 F N 0.128 120.176 119.950 0.163 0.000 2.234 265 F HA 0.394 4.921 4.527 -0.001 0.000 0.299 265 F C 0.873 176.863 175.800 0.318 0.000 1.087 265 F CA 1.106 59.220 58.000 0.189 0.000 1.340 265 F CB 0.106 39.171 39.000 0.108 0.000 1.031 265 F HN 0.287 nan 8.300 nan 0.000 0.500 266 L N 0.789 122.191 121.223 0.298 0.000 2.388 266 L HA 0.411 4.751 4.340 -0.001 0.000 0.264 266 L C -2.297 174.435 176.870 -0.230 0.000 0.998 266 L CA -2.288 52.553 54.840 0.000 0.000 0.817 266 L CB 2.024 44.121 42.059 0.064 0.000 1.338 266 L HN -0.256 nan 8.230 nan 0.000 0.414 267 P HA 0.182 nan 4.420 nan 0.000 0.276 267 P C -0.143 177.070 177.300 -0.145 0.000 1.252 267 P CA -0.250 62.565 63.100 -0.475 0.000 0.802 267 P CB 1.318 32.555 31.700 -0.771 0.000 1.035 268 T N -3.012 111.543 114.554 0.001 0.000 3.111 268 T HA 0.327 4.677 4.350 -0.001 0.000 0.284 268 T C 0.504 175.195 174.700 -0.016 0.000 0.983 268 T CA -0.396 61.698 62.100 -0.009 0.000 0.900 268 T CB 0.112 68.980 68.868 0.001 0.000 1.132 268 T HN 0.342 nan 8.240 nan 0.000 0.531 269 R N 1.424 121.939 120.500 0.026 0.000 2.808 269 R HA 0.601 4.940 4.340 -0.001 0.000 0.272 269 R C -2.928 173.420 176.300 0.081 0.000 0.995 269 R CA -2.161 53.916 56.100 -0.038 0.000 0.917 269 R CB 1.306 31.426 30.300 -0.301 0.000 1.217 269 R HN 0.116 nan 8.270 nan 0.000 0.471 270 P HA 0.047 nan 4.420 nan 0.000 0.272 270 P C -0.730 176.639 177.300 0.115 0.000 1.240 270 P CA -0.186 62.938 63.100 0.041 0.000 0.791 270 P CB 0.389 32.088 31.700 -0.002 0.000 0.978 271 N N -2.790 115.913 118.700 0.006 0.000 2.747 271 N HA -0.153 4.587 4.740 -0.001 0.000 0.249 271 N C 0.022 175.398 175.510 -0.224 0.000 1.107 271 N CA 1.148 54.144 53.050 -0.090 0.000 0.707 271 N CB -1.980 36.522 38.487 0.025 0.000 1.054 271 N HN 0.707 nan 8.380 nan 0.000 0.555 272 A N -0.182 122.493 122.820 -0.243 0.000 2.340 272 A HA 0.570 4.889 4.320 -0.001 0.000 0.268 272 A C -0.254 177.020 177.584 -0.517 0.000 1.100 272 A CA -0.078 51.648 52.037 -0.517 0.000 0.803 272 A CB 0.401 19.120 19.000 -0.468 0.000 1.043 272 A HN 0.221 nan 8.150 nan 0.000 0.488 273 Y N 0.432 120.634 120.300 -0.163 0.000 2.377 273 Y HA 0.610 5.159 4.550 -0.001 0.000 0.339 273 Y C 0.962 176.842 175.900 -0.034 0.000 1.011 273 Y CA 0.742 58.796 58.100 -0.077 0.000 1.093 273 Y CB 2.159 40.542 38.460 -0.127 0.000 1.201 273 Y HN 1.338 nan 8.280 nan 0.000 0.455 274 G N 2.501 111.359 108.800 0.097 0.000 2.270 274 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.268 274 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.268 274 G C -3.207 171.668 174.900 -0.042 0.000 1.312 274 G CA -1.301 43.735 45.100 -0.107 0.000 1.050 274 G HN 0.428 nan 8.290 nan 0.000 0.474 275 P HA 0.462 nan 4.420 nan 0.000 0.269 275 P C 0.086 177.152 177.300 -0.390 0.000 1.209 275 P CA 0.458 63.104 63.100 -0.757 0.000 0.776 275 P CB 1.407 32.715 31.700 -0.652 0.000 0.876 276 V N -0.449 119.227 119.914 -0.397 0.000 3.102 276 V HA 0.511 4.631 4.120 -0.001 0.000 0.312 276 V C -0.641 175.418 176.094 -0.058 0.000 1.135 276 V CA -1.280 60.919 62.300 -0.168 0.000 1.022 276 V CB 2.417 34.142 31.823 -0.164 0.000 1.056 276 V HN 0.704 nan 8.190 nan 0.000 0.436 277 W N 3.489 124.708 121.300 -0.135 0.000 2.304 277 W HA 0.465 5.125 4.660 -0.000 0.000 0.313 277 W C -0.569 175.907 176.519 -0.070 0.000 1.323 277 W CA -0.535 56.765 57.345 -0.074 0.000 1.223 277 W CB 1.362 30.806 29.460 -0.026 0.000 1.237 277 W HN 0.698 nan 8.180 nan 0.000 0.535 278 L N 6.395 127.314 121.223 -0.507 0.000 2.728 278 L HA 0.226 4.566 4.340 -0.001 0.000 0.238 278 L C 1.335 177.877 176.870 -0.548 0.000 1.143 278 L CA -0.159 54.443 54.840 -0.396 0.000 0.937 278 L CB -0.200 41.699 42.059 -0.267 0.000 1.225 278 L HN 0.464 nan 8.230 nan 0.000 0.507 279 G N 0.359 108.429 108.800 -1.218 0.000 2.510 279 G HA2 0.360 4.319 3.960 -0.001 0.000 0.280 279 G HA3 0.360 4.319 3.960 -0.001 0.000 0.280 279 G C -2.593 172.298 174.900 -0.014 0.000 1.386 279 G CA -0.977 43.671 45.100 -0.752 0.000 1.047 279 G HN -0.095 nan 8.290 nan 0.000 0.527 280 P HA 0.183 nan 4.420 nan 0.000 0.269 280 P C 0.301 177.880 177.300 0.466 0.000 1.209 280 P CA -0.039 63.253 63.100 0.319 0.000 0.776 280 P CB 0.854 32.708 31.700 0.256 0.000 0.876 281 L N 1.417 122.843 121.223 0.338 0.000 2.640 281 L HA 0.227 4.567 4.340 -0.001 0.000 0.230 281 L C 0.830 177.845 176.870 0.242 0.000 1.123 281 L CA 0.262 55.296 54.840 0.323 0.000 0.900 281 L CB -0.304 41.979 42.059 0.373 0.000 1.146 281 L HN 0.479 nan 8.230 nan 0.000 0.484 282 K N -1.708 118.815 120.400 0.206 0.000 2.568 282 K HA 0.243 4.563 4.320 -0.001 0.000 0.273 282 K C -1.530 175.144 176.600 0.124 0.000 0.951 282 K CA -0.846 55.530 56.287 0.148 0.000 0.854 282 K CB 1.921 34.489 32.500 0.112 0.000 1.424 282 K HN -0.282 nan 8.250 nan 0.000 0.427 283 D N 2.198 122.651 120.400 0.089 0.000 2.443 283 D HA 0.100 4.740 4.640 -0.001 0.000 0.221 283 D C 0.219 176.546 176.300 0.044 0.000 1.097 283 D CA -0.022 54.019 54.000 0.070 0.000 0.865 283 D CB 1.151 41.982 40.800 0.053 0.000 1.034 283 D HN 0.682 nan 8.370 nan 0.000 0.511 284 E N 2.722 122.950 120.200 0.048 0.000 2.095 284 E HA -0.288 4.062 4.350 -0.001 0.000 0.212 284 E C 1.554 178.161 176.600 0.012 0.000 1.044 284 E CA 1.731 58.150 56.400 0.031 0.000 0.857 284 E CB 0.251 29.973 29.700 0.036 0.000 0.764 284 E HN 0.527 nan 8.360 nan 0.000 0.462 285 K N 0.379 120.786 120.400 0.011 0.000 2.001 285 K HA -0.187 4.133 4.320 -0.001 0.000 0.214 285 K C 2.277 178.867 176.600 -0.017 0.000 1.050 285 K CA 1.680 57.966 56.287 -0.002 0.000 0.934 285 K CB -0.358 32.142 32.500 0.001 0.000 0.718 285 K HN 0.148 nan 8.250 nan 0.000 0.443 286 I N 0.925 121.483 120.570 -0.020 0.000 2.163 286 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 286 I C 2.314 178.398 176.117 -0.056 0.000 1.085 286 I CA 1.220 62.495 61.300 -0.043 0.000 1.347 286 I CB -0.405 37.568 38.000 -0.046 0.000 1.044 286 I HN -0.025 nan 8.210 nan 0.000 0.408 287 V N -0.110 119.778 119.914 -0.043 0.000 2.490 287 V HA -0.281 3.839 4.120 -0.001 0.000 0.250 287 V C 2.586 178.646 176.094 -0.057 0.000 1.061 287 V CA 2.105 64.371 62.300 -0.057 0.000 1.064 287 V CB -0.464 31.334 31.823 -0.041 0.000 0.670 287 V HN 0.453 nan 8.190 nan 0.000 0.461 288 S N -0.530 115.146 115.700 -0.039 0.000 2.355 288 S HA -0.207 4.262 4.470 -0.001 0.000 0.222 288 S C 2.083 176.657 174.600 -0.044 0.000 1.031 288 S CA 1.545 59.724 58.200 -0.036 0.000 0.993 288 S CB -0.164 63.023 63.200 -0.022 0.000 0.859 288 S HN 0.602 nan 8.310 nan 0.000 0.453 289 K N 0.296 120.668 120.400 -0.046 0.000 2.097 289 K HA -0.024 4.295 4.320 -0.001 0.000 0.206 289 K C 2.227 178.788 176.600 -0.066 0.000 1.049 289 K CA 1.454 57.710 56.287 -0.052 0.000 0.933 289 K CB -0.254 32.214 32.500 -0.054 0.000 0.717 289 K HN 0.453 nan 8.250 nan 0.000 0.442 290 M N 0.376 119.928 119.600 -0.080 0.000 2.117 290 M HA -0.174 4.306 4.480 -0.001 0.000 0.262 290 M C 2.201 178.450 176.300 -0.085 0.000 1.065 290 M CA 1.320 56.562 55.300 -0.096 0.000 1.114 290 M CB -0.281 32.247 32.600 -0.120 0.000 1.361 290 M HN -0.062 nan 8.290 nan 0.000 0.408 291 V N 0.565 120.433 119.914 -0.077 0.000 2.332 291 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 291 V C 2.535 178.595 176.094 -0.057 0.000 1.055 291 V CA 1.664 63.922 62.300 -0.069 0.000 1.038 291 V CB -0.794 30.992 31.823 -0.061 0.000 0.651 291 V HN 0.434 nan 8.190 nan 0.000 0.450 292 K N 0.321 120.691 120.400 -0.051 0.000 2.025 292 K HA -0.214 4.105 4.320 -0.001 0.000 0.207 292 K C 2.187 178.761 176.600 -0.045 0.000 1.049 292 K CA 1.973 58.234 56.287 -0.043 0.000 0.933 292 K CB -0.131 32.346 32.500 -0.038 0.000 0.714 292 K HN 0.493 nan 8.250 nan 0.000 0.438 293 E N 0.573 120.742 120.200 -0.053 0.000 2.077 293 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 293 E C 1.680 178.250 176.600 -0.050 0.000 0.989 293 E CA 1.590 57.958 56.400 -0.053 0.000 0.800 293 E CB -0.284 29.376 29.700 -0.066 0.000 0.746 293 E HN 0.324 nan 8.360 nan 0.000 0.452 294 A N 0.658 123.444 122.820 -0.056 0.000 1.933 294 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 294 A C 2.042 179.601 177.584 -0.041 0.000 1.175 294 A CA 1.746 53.752 52.037 -0.051 0.000 0.628 294 A CB -0.587 18.375 19.000 -0.062 0.000 0.814 294 A HN 0.378 nan 8.150 nan 0.000 0.444 295 E N 0.178 120.354 120.200 -0.040 0.000 2.106 295 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 295 E C 1.919 178.502 176.600 -0.028 0.000 0.984 295 E CA 1.345 57.725 56.400 -0.033 0.000 0.806 295 E CB -0.150 29.531 29.700 -0.032 0.000 0.750 295 E HN 0.756 nan 8.360 nan 0.000 0.458 296 S N -0.096 115.586 115.700 -0.029 0.000 2.605 296 S HA 0.164 4.634 4.470 -0.001 0.000 0.217 296 S C 0.489 175.075 174.600 -0.023 0.000 0.958 296 S CA -0.236 57.949 58.200 -0.025 0.000 0.919 296 S CB 0.019 63.203 63.200 -0.026 0.000 0.780 296 S HN -0.004 nan 8.310 nan 0.000 0.507 297 L N 2.097 123.305 121.223 -0.024 0.000 2.342 297 L HA 0.531 4.870 4.340 -0.001 0.000 0.271 297 L C -0.152 176.708 176.870 -0.016 0.000 1.008 297 L CA -0.872 53.956 54.840 -0.020 0.000 0.818 297 L CB 2.226 44.273 42.059 -0.021 0.000 1.296 297 L HN 0.248 nan 8.230 nan 0.000 0.427 298 S N 3.004 118.697 115.700 -0.012 0.000 2.439 298 S HA 0.676 5.146 4.470 -0.001 0.000 0.282 298 S C -0.525 174.072 174.600 -0.006 0.000 1.170 298 S CA -0.702 57.492 58.200 -0.010 0.000 1.054 298 S CB 0.471 63.664 63.200 -0.011 0.000 0.956 298 S HN 0.432 nan 8.310 nan 0.000 0.490 299 L N 2.086 123.306 121.223 -0.006 0.000 2.271 299 L HA 0.676 5.015 4.340 -0.001 0.000 0.265 299 L C 1.440 178.312 176.870 0.003 0.000 1.013 299 L CA -1.079 53.761 54.840 0.001 0.000 0.820 299 L CB 1.181 43.238 42.059 -0.003 0.000 1.352 299 L HN 0.725 nan 8.230 nan 0.000 0.443 300 A N 0.086 122.913 122.820 0.012 0.000 1.929 300 A HA 0.064 4.384 4.320 -0.001 0.000 0.216 300 A C 1.055 178.645 177.584 0.009 0.000 1.176 300 A CA 1.086 53.132 52.037 0.014 0.000 0.628 300 A CB -0.018 18.998 19.000 0.027 0.000 0.816 300 A HN 0.577 nan 8.150 nan 0.000 0.444 301 R N -0.708 119.796 120.500 0.006 0.000 2.782 301 R HA 0.227 4.566 4.340 -0.001 0.000 0.293 301 R C 0.375 176.669 176.300 -0.011 0.000 1.333 301 R CA -0.113 55.986 56.100 -0.002 0.000 1.479 301 R CB 0.028 30.329 30.300 0.002 0.000 1.306 301 R HN 0.556 nan 8.270 nan 0.000 0.654 302 K N 1.839 122.231 120.400 -0.013 0.000 2.059 302 K HA -0.240 4.080 4.320 -0.001 0.000 0.212 302 K C 1.877 178.460 176.600 -0.028 0.000 1.050 302 K CA 1.897 58.172 56.287 -0.021 0.000 0.927 302 K CB 0.318 32.806 32.500 -0.019 0.000 0.714 302 K HN 0.069 nan 8.250 nan 0.000 0.447 303 K N 0.844 121.229 120.400 -0.025 0.000 2.032 303 K HA -0.233 4.087 4.320 -0.001 0.000 0.209 303 K C 1.833 178.411 176.600 -0.037 0.000 1.048 303 K CA 1.800 58.069 56.287 -0.029 0.000 0.927 303 K CB -0.655 31.831 32.500 -0.023 0.000 0.712 303 K HN 0.425 nan 8.250 nan 0.000 0.441 304 Q N 0.372 120.151 119.800 -0.035 0.000 2.172 304 Q HA 0.063 4.403 4.340 -0.001 0.000 0.200 304 Q C 2.303 178.264 176.000 -0.065 0.000 0.964 304 Q CA 1.238 57.013 55.803 -0.046 0.000 0.855 304 Q CB -0.178 28.539 28.738 -0.034 0.000 0.918 304 Q HN 0.533 nan 8.270 nan 0.000 0.444 305 A N 1.125 123.911 122.820 -0.057 0.000 1.858 305 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 305 A C 2.069 179.596 177.584 -0.095 0.000 1.190 305 A CA 1.079 53.071 52.037 -0.075 0.000 0.617 305 A CB -0.723 18.246 19.000 -0.052 0.000 0.827 305 A HN 0.274 nan 8.150 nan 0.000 0.443 306 L N -0.688 120.490 121.223 -0.074 0.000 2.083 306 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 306 L C 2.655 179.474 176.870 -0.084 0.000 1.083 306 L CA 1.935 56.731 54.840 -0.075 0.000 0.752 306 L CB -0.432 41.594 42.059 -0.055 0.000 0.899 306 L HN 0.484 nan 8.230 nan 0.000 0.433 307 K N 0.305 120.657 120.400 -0.079 0.000 2.057 307 K HA -0.235 4.084 4.320 -0.001 0.000 0.207 307 K C 2.153 178.686 176.600 -0.112 0.000 1.049 307 K CA 1.402 57.641 56.287 -0.080 0.000 0.931 307 K CB -0.065 32.395 32.500 -0.067 0.000 0.714 307 K HN 0.076 nan 8.250 nan 0.000 0.440 308 L N 1.327 122.461 121.223 -0.149 0.000 2.044 308 L HA -0.076 4.263 4.340 -0.001 0.000 0.205 308 L C 1.917 178.631 176.870 -0.261 0.000 1.075 308 L CA 1.475 56.179 54.840 -0.227 0.000 0.747 308 L CB -0.372 41.510 42.059 -0.295 0.000 0.903 308 L HN 0.208 nan 8.230 nan 0.000 0.435 309 L N -0.684 120.403 121.223 -0.226 0.000 2.131 309 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 309 L C 2.534 179.315 176.870 -0.149 0.000 1.092 309 L CA 1.350 56.067 54.840 -0.206 0.000 0.759 309 L CB -0.553 41.408 42.059 -0.164 0.000 0.903 309 L HN 0.270 nan 8.230 nan 0.000 0.435 310 K N -0.689 119.641 120.400 -0.117 0.000 2.103 310 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 310 K C 2.060 178.612 176.600 -0.079 0.000 1.052 310 K CA 1.224 57.461 56.287 -0.083 0.000 0.945 310 K CB -0.125 32.336 32.500 -0.064 0.000 0.722 310 K HN 0.100 nan 8.250 nan 0.000 0.443 311 M N 1.361 120.903 119.600 -0.097 0.000 2.086 311 M HA -0.103 4.377 4.480 -0.001 0.000 0.261 311 M C 1.712 177.962 176.300 -0.084 0.000 1.067 311 M CA 1.652 56.904 55.300 -0.079 0.000 1.116 311 M CB -0.162 32.388 32.600 -0.085 0.000 1.348 311 M HN 0.064 nan 8.290 nan 0.000 0.407 312 I N -0.069 120.410 120.570 -0.153 0.000 2.315 312 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 312 I C 1.981 178.052 176.117 -0.077 0.000 1.117 312 I CA 1.546 62.753 61.300 -0.155 0.000 1.404 312 I CB -0.746 37.078 38.000 -0.294 0.000 1.071 312 I HN 0.368 nan 8.210 nan 0.000 0.419 313 D N 1.117 121.470 120.400 -0.079 0.000 2.144 313 D HA -0.259 4.381 4.640 -0.001 0.000 0.199 313 D C 2.109 178.397 176.300 -0.018 0.000 0.984 313 D CA 1.472 55.445 54.000 -0.046 0.000 0.834 313 D CB 0.082 40.850 40.800 -0.053 0.000 0.955 313 D HN 0.498 nan 8.370 nan 0.000 0.465 314 Q N -0.101 119.688 119.800 -0.018 0.000 2.392 314 Q HA 0.104 4.444 4.340 -0.001 0.000 0.203 314 Q C 0.400 176.411 176.000 0.018 0.000 0.917 314 Q CA 0.049 55.853 55.803 0.002 0.000 0.939 314 Q CB -0.144 28.593 28.738 -0.002 0.000 1.063 314 Q HN 0.223 nan 8.270 nan 0.000 0.516 315 E N 0.982 121.192 120.200 0.017 0.000 2.376 315 E HA 0.096 4.445 4.350 -0.001 0.000 0.266 315 E C -0.945 175.694 176.600 0.066 0.000 1.009 315 E CA -0.594 55.831 56.400 0.042 0.000 0.902 315 E CB 0.537 30.267 29.700 0.049 0.000 0.972 315 E HN 0.328 nan 8.360 nan 0.000 0.439 316 L N 4.813 126.084 121.223 0.080 0.000 2.455 316 L HA 0.070 4.409 4.340 -0.001 0.000 0.272 316 L C -0.390 176.549 176.870 0.115 0.000 1.174 316 L CA 0.500 55.396 54.840 0.094 0.000 0.869 316 L CB 0.855 42.977 42.059 0.105 0.000 1.130 316 L HN 0.456 nan 8.230 nan 0.000 0.474 317 D N 6.249 126.717 120.400 0.113 0.000 2.456 317 D HA 0.348 4.988 4.640 -0.001 0.000 0.219 317 D C -0.816 175.557 176.300 0.122 0.000 1.126 317 D CA 0.134 54.215 54.000 0.135 0.000 0.890 317 D CB 0.050 40.929 40.800 0.131 0.000 1.025 317 D HN 0.578 nan 8.370 nan 0.000 0.511 318 I N 2.426 123.071 120.570 0.125 0.000 2.913 318 I HA 0.410 4.580 4.170 -0.001 0.000 0.302 318 I C -2.691 173.464 176.117 0.063 0.000 1.246 318 I CA -2.743 58.613 61.300 0.094 0.000 1.010 318 I CB 2.721 40.783 38.000 0.104 0.000 1.259 318 I HN 0.022 nan 8.210 nan 0.000 0.434 319 P HA 0.355 nan 4.420 nan 0.000 0.266 319 P C -0.709 176.425 177.300 -0.277 0.000 1.215 319 P CA 0.438 63.474 63.100 -0.106 0.000 0.763 319 P CB 0.304 31.933 31.700 -0.117 0.000 0.806 320 L N 1.074 122.099 121.223 -0.331 0.000 3.233 320 L HA -0.274 4.066 4.340 -0.001 0.000 0.335 320 L C 0.193 176.933 176.870 -0.218 0.000 1.091 320 L CA 0.554 55.067 54.840 -0.544 0.000 1.236 320 L CB -1.389 39.850 42.059 -1.367 0.000 1.164 320 L HN 0.498 nan 8.230 nan 0.000 0.490 321 F N -3.175 116.521 119.950 -0.422 0.000 2.926 321 F HA 0.721 5.248 4.527 -0.000 0.000 0.321 321 F C -1.483 174.108 175.800 -0.348 0.000 1.168 321 F CA -1.291 56.510 58.000 -0.333 0.000 0.890 321 F CB 0.968 39.880 39.000 -0.147 0.000 1.357 321 F HN 0.187 nan 8.300 nan 0.000 0.468 322 Y N 0.959 121.337 120.300 0.129 0.000 2.328 322 Y HA 0.352 4.902 4.550 -0.001 0.000 0.337 322 Y C -0.443 175.559 175.900 0.169 0.000 0.966 322 Y CA -1.294 56.734 58.100 -0.121 0.000 1.136 322 Y CB 1.065 38.930 38.460 -0.992 0.000 1.170 322 Y HN 0.573 nan 8.280 nan 0.000 0.470 323 D N 2.479 123.109 120.400 0.383 0.000 2.380 323 D HA 0.088 4.728 4.640 -0.001 0.000 0.230 323 D C 0.558 177.097 176.300 0.397 0.000 1.154 323 D CA 0.161 54.411 54.000 0.417 0.000 0.859 323 D CB 1.300 42.308 40.800 0.347 0.000 1.045 323 D HN 0.696 nan 8.370 nan 0.000 0.495 324 T N 2.799 117.610 114.554 0.429 0.000 2.699 324 T HA -0.227 4.122 4.350 -0.001 0.000 0.268 324 T C 1.641 176.494 174.700 0.254 0.000 1.036 324 T CA 1.072 63.394 62.100 0.371 0.000 1.147 324 T CB -0.213 68.831 68.868 0.293 0.000 0.862 324 T HN 0.560 nan 8.240 nan 0.000 0.446 325 H N 1.260 120.433 119.070 0.172 0.000 2.276 325 H HA 0.072 4.628 4.556 -0.000 0.000 0.301 325 H C 2.502 177.904 175.328 0.123 0.000 1.073 325 H CA 1.752 57.874 56.048 0.123 0.000 1.311 325 H CB -0.474 29.351 29.762 0.104 0.000 1.379 325 H HN 0.340 nan 8.280 nan 0.000 0.494 326 A N 1.387 124.407 122.820 0.333 0.000 1.908 326 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 326 A C 2.821 180.506 177.584 0.169 0.000 1.181 326 A CA 1.596 53.783 52.037 0.251 0.000 0.627 326 A CB -0.874 18.269 19.000 0.238 0.000 0.818 326 A HN 0.479 nan 8.150 nan 0.000 0.445 327 I N -0.416 120.274 120.570 0.199 0.000 2.286 327 I HA -0.195 3.975 4.170 -0.001 0.000 0.248 327 I C 2.669 178.843 176.117 0.095 0.000 1.115 327 I CA 1.012 62.420 61.300 0.180 0.000 1.392 327 I CB -0.643 37.516 38.000 0.264 0.000 1.065 327 I HN 0.415 nan 8.210 nan 0.000 0.418 328 G N 0.876 109.705 108.800 0.048 0.000 2.418 328 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 328 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 328 G C 1.819 176.695 174.900 -0.041 0.000 1.158 328 G CA 0.434 45.520 45.100 -0.024 0.000 0.771 328 G HN 0.313 nan 8.290 nan 0.000 0.545 329 R N -0.100 120.367 120.500 -0.055 0.000 2.092 329 R HA 0.068 4.408 4.340 -0.001 0.000 0.231 329 R C 2.811 179.120 176.300 0.016 0.000 1.119 329 R CA 0.867 56.950 56.100 -0.029 0.000 0.970 329 R CB -0.237 30.058 30.300 -0.009 0.000 0.864 329 R HN 0.279 nan 8.270 nan 0.000 0.440 330 R N 0.559 121.084 120.500 0.042 0.000 2.066 330 R HA -0.040 4.299 4.340 -0.001 0.000 0.232 330 R C 2.205 178.520 176.300 0.026 0.000 1.131 330 R CA 1.157 57.282 56.100 0.042 0.000 0.955 330 R CB -0.261 30.072 30.300 0.055 0.000 0.851 330 R HN 0.191 nan 8.270 nan 0.000 0.432 331 L N 0.579 121.820 121.223 0.029 0.000 2.418 331 L HA 0.026 4.366 4.340 -0.001 0.000 0.218 331 L C 0.066 176.937 176.870 0.002 0.000 1.125 331 L CA 0.262 55.114 54.840 0.019 0.000 0.835 331 L CB 0.041 42.115 42.059 0.026 0.000 0.953 331 L HN 0.106 nan 8.230 nan 0.000 0.454 332 K N 1.341 121.739 120.400 -0.003 0.000 3.239 332 K HA -0.144 4.176 4.320 -0.001 0.000 0.270 332 K C -0.531 176.057 176.600 -0.019 0.000 1.083 332 K CA 0.767 57.047 56.287 -0.011 0.000 0.782 332 K CB -2.208 30.288 32.500 -0.006 0.000 1.290 332 K HN 0.562 nan 8.250 nan 0.000 0.474 333 I N -3.326 117.228 120.570 -0.027 0.000 3.042 333 I HA 0.518 4.688 4.170 -0.001 0.000 0.310 333 I C 0.092 176.183 176.117 -0.043 0.000 1.117 333 I CA -1.138 60.141 61.300 -0.035 0.000 1.003 333 I CB 2.261 40.236 38.000 -0.042 0.000 1.228 333 I HN -0.179 nan 8.210 nan 0.000 0.443 334 E N 2.476 122.650 120.200 -0.043 0.000 2.277 334 E HA 0.427 4.776 4.350 -0.001 0.000 0.274 334 E C -0.524 176.045 176.600 -0.052 0.000 1.022 334 E CA -0.169 56.205 56.400 -0.044 0.000 0.853 334 E CB 2.047 31.727 29.700 -0.034 0.000 1.086 334 E HN 0.801 nan 8.360 nan 0.000 0.397 335 T N -0.832 113.694 114.554 -0.048 0.000 2.916 335 T HA 0.544 4.894 4.350 -0.001 0.000 0.292 335 T C 0.133 174.808 174.700 -0.042 0.000 1.055 335 T CA -1.001 61.065 62.100 -0.056 0.000 1.009 335 T CB 1.896 70.739 68.868 -0.043 0.000 1.118 335 T HN 0.146 nan 8.240 nan 0.000 0.497 336 K N 0.484 120.848 120.400 -0.060 0.000 2.155 336 K HA 0.373 4.693 4.320 -0.001 0.000 0.237 336 K C 0.242 176.833 176.600 -0.014 0.000 1.040 336 K CA -0.944 55.318 56.287 -0.042 0.000 0.912 336 K CB 0.580 33.043 32.500 -0.063 0.000 1.137 336 K HN 0.558 nan 8.250 nan 0.000 0.498 337 K N 0.475 120.875 120.400 -0.000 0.000 2.154 337 K HA 0.042 4.362 4.320 -0.001 0.000 0.264 337 K C 1.043 177.663 176.600 0.032 0.000 1.008 337 K CA -0.298 56.003 56.287 0.024 0.000 0.937 337 K CB 1.054 33.569 32.500 0.023 0.000 1.002 337 K HN 0.317 nan 8.250 nan 0.000 0.469 338 V N 2.907 122.857 119.914 0.060 0.000 2.282 338 V HA -0.275 3.845 4.120 -0.001 0.000 0.249 338 V C 2.328 178.461 176.094 0.065 0.000 1.057 338 V CA 2.345 64.694 62.300 0.082 0.000 1.032 338 V CB -0.677 31.202 31.823 0.093 0.000 0.645 338 V HN 0.956 nan 8.190 nan 0.000 0.447 339 E N -0.134 120.094 120.200 0.048 0.000 2.085 339 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 339 E C 2.180 178.799 176.600 0.033 0.000 0.994 339 E CA 1.712 58.136 56.400 0.040 0.000 0.801 339 E CB -0.064 29.654 29.700 0.030 0.000 0.743 339 E HN 0.742 nan 8.360 nan 0.000 0.453 340 E N 0.191 120.403 120.200 0.021 0.000 2.072 340 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 340 E C 2.209 178.809 176.600 0.000 0.000 0.985 340 E CA 1.139 57.543 56.400 0.007 0.000 0.801 340 E CB -0.061 29.636 29.700 -0.005 0.000 0.750 340 E HN 0.379 nan 8.360 nan 0.000 0.452 341 I N 0.975 121.543 120.570 -0.004 0.000 2.252 341 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 341 I C 2.357 178.494 176.117 0.033 0.000 1.102 341 I CA 1.004 62.286 61.300 -0.030 0.000 1.385 341 I CB -0.223 37.740 38.000 -0.061 0.000 1.064 341 I HN 0.098 nan 8.210 nan 0.000 0.414 342 I N 0.174 120.789 120.570 0.075 0.000 2.179 342 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 342 I C 2.642 178.807 176.117 0.080 0.000 1.088 342 I CA 1.326 62.687 61.300 0.102 0.000 1.357 342 I CB -0.347 37.711 38.000 0.097 0.000 1.051 342 I HN 0.164 nan 8.210 nan 0.000 0.409 343 S N 0.772 116.505 115.700 0.055 0.000 2.368 343 S HA -0.182 4.288 4.470 -0.001 0.000 0.225 343 S C 2.258 176.886 174.600 0.047 0.000 1.030 343 S CA 1.401 59.629 58.200 0.046 0.000 0.999 343 S CB -0.383 62.835 63.200 0.030 0.000 0.844 343 S HN 0.553 nan 8.310 nan 0.000 0.459 344 A N 1.358 124.198 122.820 0.033 0.000 1.902 344 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 344 A C 2.135 179.758 177.584 0.066 0.000 1.181 344 A CA 1.161 53.215 52.037 0.028 0.000 0.623 344 A CB -0.729 18.264 19.000 -0.011 0.000 0.818 344 A HN 0.446 nan 8.150 nan 0.000 0.443 345 L N -1.163 120.113 121.223 0.088 0.000 2.046 345 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 345 L C 2.884 179.884 176.870 0.217 0.000 1.077 345 L CA 1.527 56.467 54.840 0.166 0.000 0.747 345 L CB -0.445 41.720 42.059 0.177 0.000 0.896 345 L HN 0.351 nan 8.230 nan 0.000 0.432 346 R N -0.151 120.438 120.500 0.149 0.000 2.096 346 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 346 R C 2.121 178.472 176.300 0.085 0.000 1.127 346 R CA 1.195 57.365 56.100 0.118 0.000 0.968 346 R CB -0.218 30.134 30.300 0.086 0.000 0.861 346 R HN 0.432 nan 8.270 nan 0.000 0.440 347 E N 0.588 120.833 120.200 0.075 0.000 2.204 347 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 347 E C 1.561 178.193 176.600 0.053 0.000 0.989 347 E CA 0.855 57.285 56.400 0.051 0.000 0.824 347 E CB 0.133 29.857 29.700 0.040 0.000 0.756 347 E HN 0.414 nan 8.360 nan 0.000 0.477 348 Q N -0.851 119.010 119.800 0.102 0.000 2.403 348 Q HA 0.064 4.404 4.340 -0.001 0.000 0.203 348 Q C 0.791 176.780 176.000 -0.017 0.000 0.932 348 Q CA 0.415 56.286 55.803 0.114 0.000 0.945 348 Q CB 0.877 29.778 28.738 0.272 0.000 1.045 348 Q HN 0.371 nan 8.270 nan 0.000 0.511 349 G N 0.041 108.819 108.800 -0.037 0.000 2.141 349 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.231 349 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.231 349 G C -0.471 174.266 174.900 -0.271 0.000 0.984 349 G CA -0.347 44.651 45.100 -0.170 0.000 0.660 349 G HN 0.290 nan 8.290 nan 0.000 0.525 350 Y N 0.510 120.845 120.300 0.059 0.000 2.457 350 Y HA 0.597 5.146 4.550 -0.001 0.000 0.333 350 Y C 0.832 176.782 175.900 0.083 0.000 1.119 350 Y CA -0.900 57.246 58.100 0.078 0.000 1.143 350 Y CB 1.026 39.546 38.460 0.100 0.000 1.230 350 Y HN 0.168 nan 8.280 nan 0.000 0.469 351 E N 1.302 121.655 120.200 0.255 0.000 2.313 351 E HA 0.610 4.959 4.350 -0.001 0.000 0.276 351 E C -1.004 175.717 176.600 0.203 0.000 1.031 351 E CA -0.406 56.102 56.400 0.180 0.000 0.857 351 E CB 0.882 30.671 29.700 0.147 0.000 1.040 351 E HN 0.622 nan 8.360 nan 0.000 0.408 352 A N 2.406 125.326 122.820 0.166 0.000 2.513 352 A HA 0.589 4.909 4.320 -0.001 0.000 0.296 352 A C -0.593 177.068 177.584 0.130 0.000 1.052 352 A CA -0.700 51.439 52.037 0.171 0.000 0.714 352 A CB 1.539 20.658 19.000 0.199 0.000 1.279 352 A HN 0.574 nan 8.150 nan 0.000 0.397 353 T N -0.503 114.122 114.554 0.119 0.000 2.841 353 T HA 0.761 5.110 4.350 -0.001 0.000 0.296 353 T C -0.130 174.612 174.700 0.070 0.000 1.166 353 T CA -0.870 61.280 62.100 0.084 0.000 1.007 353 T CB 1.170 70.078 68.868 0.066 0.000 1.253 353 T HN 0.759 nan 8.240 nan 0.000 0.511 354 R N -0.120 120.404 120.500 0.040 0.000 2.580 354 R HA 0.701 5.041 4.340 -0.001 0.000 0.267 354 R C -0.057 176.222 176.300 -0.035 0.000 1.125 354 R CA -0.647 55.457 56.100 0.008 0.000 1.188 354 R CB 0.824 31.126 30.300 0.004 0.000 1.155 354 R HN 0.774 nan 8.270 nan 0.000 0.586 355 T N -0.869 113.616 114.554 -0.115 0.000 2.912 355 T HA 0.146 4.495 4.350 -0.001 0.000 0.299 355 T C 0.567 175.136 174.700 -0.219 0.000 1.052 355 T CA -0.779 61.215 62.100 -0.177 0.000 0.996 355 T CB 0.911 69.588 68.868 -0.318 0.000 1.070 355 T HN 0.844 nan 8.240 nan 0.000 0.465 356 H N 2.741 121.652 119.070 -0.265 0.000 2.545 356 H HA 0.159 4.715 4.556 -0.001 0.000 0.282 356 H C 0.966 176.170 175.328 -0.206 0.000 1.020 356 H CA 1.170 57.061 56.048 -0.262 0.000 1.243 356 H CB -0.354 29.204 29.762 -0.339 0.000 1.377 356 H HN 0.479 nan 8.280 nan 0.000 0.581 357 F N 0.665 120.163 119.950 -0.753 0.000 2.325 357 F HA 0.109 4.635 4.527 -0.000 0.000 0.299 357 F C 0.970 176.661 175.800 -0.181 0.000 1.090 357 F CA 0.952 58.660 58.000 -0.485 0.000 1.392 357 F CB 0.150 38.860 39.000 -0.482 0.000 1.053 357 F HN 0.292 nan 8.300 nan 0.000 0.521 358 S N -0.923 114.699 115.700 -0.130 0.000 2.542 358 S HA 0.300 4.770 4.470 -0.001 0.000 0.276 358 S C -2.151 172.408 174.600 -0.069 0.000 1.148 358 S CA -1.080 57.094 58.200 -0.044 0.000 0.886 358 S CB 1.570 64.763 63.200 -0.012 0.000 1.109 358 S HN -0.185 nan 8.310 nan 0.000 0.458 359 P HA 0.009 nan 4.420 nan 0.000 0.221 359 P C 0.892 178.207 177.300 0.025 0.000 1.150 359 P CA 1.242 64.343 63.100 0.002 0.000 0.800 359 P CB -0.283 31.424 31.700 0.012 0.000 0.787 360 T N -4.265 110.323 114.554 0.057 0.000 3.134 360 T HA 0.393 4.743 4.350 -0.001 0.000 0.260 360 T C 0.969 175.773 174.700 0.172 0.000 1.027 360 T CA -0.392 61.782 62.100 0.123 0.000 0.913 360 T CB -0.220 68.749 68.868 0.169 0.000 1.046 360 T HN 0.007 nan 8.240 nan 0.000 0.553 361 G N 1.140 109.983 108.800 0.071 0.000 2.395 361 G HA2 0.650 4.610 3.960 -0.001 0.000 0.283 361 G HA3 0.650 4.610 3.960 -0.001 0.000 0.283 361 G C -0.818 174.107 174.900 0.041 0.000 1.178 361 G CA -0.800 44.341 45.100 0.068 0.000 0.837 361 G HN 0.538 nan 8.290 nan 0.000 0.518 362 I N 1.075 121.772 120.570 0.211 0.000 2.447 362 I HA 0.254 4.424 4.170 -0.001 0.000 0.287 362 I C -0.346 175.878 176.117 0.178 0.000 1.023 362 I CA -0.884 60.533 61.300 0.195 0.000 1.083 362 I CB 2.398 40.616 38.000 0.362 0.000 1.245 362 I HN 0.236 nan 8.210 nan 0.000 0.434 363 K N 3.370 123.848 120.400 0.129 0.000 2.234 363 K HA 0.602 4.922 4.320 -0.001 0.000 0.282 363 K C -0.419 176.273 176.600 0.153 0.000 1.039 363 K CA 0.029 56.397 56.287 0.135 0.000 0.928 363 K CB 1.299 33.868 32.500 0.116 0.000 1.039 363 K HN 0.598 nan 8.250 nan 0.000 0.470 364 T N 0.337 114.982 114.554 0.152 0.000 2.885 364 T HA 0.198 4.547 4.350 -0.001 0.000 0.322 364 T C 0.431 175.252 174.700 0.201 0.000 1.387 364 T CA -0.391 61.829 62.100 0.200 0.000 1.041 364 T CB 0.879 69.906 68.868 0.265 0.000 1.287 364 T HN 0.492 nan 8.240 nan 0.000 0.491 365 S N 1.770 117.608 115.700 0.231 0.000 2.527 365 S HA 0.378 4.848 4.470 -0.001 0.000 0.222 365 S C 1.159 175.907 174.600 0.247 0.000 0.985 365 S CA 0.239 58.587 58.200 0.247 0.000 0.921 365 S CB -0.308 63.057 63.200 0.275 0.000 0.772 365 S HN 1.065 nan 8.310 nan 0.000 0.529 366 A N 3.163 126.055 122.820 0.120 0.000 2.483 366 A HA 0.514 4.834 4.320 -0.001 0.000 0.238 366 A C -2.303 175.265 177.584 -0.027 0.000 1.070 366 A CA -1.098 50.772 52.037 -0.278 0.000 0.770 366 A CB -0.493 18.140 19.000 -0.613 0.000 1.008 366 A HN 0.301 nan 8.150 nan 0.000 0.497 367 P HA 0.092 nan 4.420 nan 0.000 0.272 367 P C 0.496 177.763 177.300 -0.054 0.000 1.223 367 P CA -0.148 62.957 63.100 0.008 0.000 0.784 367 P CB 0.279 31.983 31.700 0.007 0.000 0.923 368 Y N 2.372 122.550 120.300 -0.202 0.000 2.102 368 Y HA -0.313 4.236 4.550 -0.001 0.000 0.280 368 Y C 1.917 177.652 175.900 -0.275 0.000 1.178 368 Y CA 1.968 59.796 58.100 -0.453 0.000 1.146 368 Y CB -0.321 37.903 38.460 -0.394 0.000 0.968 368 Y HN 0.330 nan 8.280 nan 0.000 0.504 369 E N -0.341 119.747 120.200 -0.187 0.000 2.110 369 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 369 E C 2.458 178.911 176.600 -0.245 0.000 0.988 369 E CA 1.399 57.661 56.400 -0.229 0.000 0.804 369 E CB -0.638 29.027 29.700 -0.059 0.000 0.745 369 E HN 0.465 nan 8.360 nan 0.000 0.458 370 V N 0.976 120.770 119.914 -0.199 0.000 2.427 370 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 370 V C 2.087 178.044 176.094 -0.227 0.000 1.051 370 V CA 1.421 63.603 62.300 -0.197 0.000 1.048 370 V CB -0.562 31.105 31.823 -0.259 0.000 0.666 370 V HN 0.129 nan 8.190 nan 0.000 0.456 371 F N 0.535 120.235 119.950 -0.417 0.000 2.102 371 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 371 F C 2.203 177.767 175.800 -0.393 0.000 1.105 371 F CA 1.664 59.425 58.000 -0.398 0.000 1.239 371 F CB -0.145 38.516 39.000 -0.564 0.000 0.991 371 F HN 0.027 nan 8.300 nan 0.000 0.474 372 I N 0.662 120.964 120.570 -0.446 0.000 2.208 372 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 372 I C 2.415 178.331 176.117 -0.336 0.000 1.097 372 I CA 1.700 62.735 61.300 -0.441 0.000 1.363 372 I CB -1.603 36.087 38.000 -0.516 0.000 1.051 372 I HN 0.341 nan 8.210 nan 0.000 0.413 373 E N 0.446 120.479 120.200 -0.278 0.000 2.153 373 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 373 E C 1.945 178.420 176.600 -0.207 0.000 0.988 373 E CA 1.642 57.924 56.400 -0.197 0.000 0.811 373 E CB 0.173 29.786 29.700 -0.145 0.000 0.746 373 E HN 0.422 nan 8.360 nan 0.000 0.466 374 T N 1.277 115.666 114.554 -0.276 0.000 2.942 374 T HA -0.053 4.296 4.350 -0.001 0.000 0.265 374 T C 1.897 176.406 174.700 -0.319 0.000 1.062 374 T CA 1.116 63.054 62.100 -0.269 0.000 1.139 374 T CB -0.166 68.531 68.868 -0.285 0.000 0.883 374 T HN 0.412 nan 8.240 nan 0.000 0.468 375 I N -2.185 118.110 120.570 -0.458 0.000 2.876 375 I HA 0.187 4.356 4.170 -0.001 0.000 0.264 375 I C 0.290 176.274 176.117 -0.222 0.000 1.204 375 I CA 0.192 61.260 61.300 -0.387 0.000 1.485 375 I CB -0.296 37.396 38.000 -0.512 0.000 1.103 375 I HN -0.199 nan 8.210 nan 0.000 0.446 376 K N 4.264 124.544 120.400 -0.200 0.000 2.405 376 K HA -0.005 4.315 4.320 -0.001 0.000 0.273 376 K C 0.201 176.740 176.600 -0.101 0.000 1.116 376 K CA 0.615 56.822 56.287 -0.132 0.000 1.155 376 K CB 0.364 32.793 32.500 -0.120 0.000 0.858 376 K HN 0.464 nan 8.250 nan 0.000 0.477 377 R N 0.000 120.452 120.500 -0.080 0.000 2.786 377 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 377 R CA 0.000 56.064 56.100 -0.059 0.000 0.921 377 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 377 R HN 0.000 nan 8.270 nan 0.000 0.535