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 2qmc_1_A DATA FIRST_RESID 32 DATA SEQUENCE IKNTKVGLAL SSHPLASEIG QKVLEEGGNA IDAAVAIGFA LAVVHPAAGN DATA SEQUENCE IGGGGFAVIH LANGENVALD FREKAPLKAT KNMFLDKQGN VVPKLSEDGY DATA SEQUENCE LAAGVPGTVA GMEAMLKKYG TKKLSQLIDP AIKLAENGYA ISQRQAETLK DATA SEQUENCE EARERFLKYS SSKKYFFKKG HLDYQEGDLF VQKDLAKTLN QIKTLGAKGF DATA SEQUENCE YQGQVAELIE KDMKKNGGII TKEDLASYNV KWRKPVVGSY RGYKIISMSP DATA SEQUENCE PSSGGTHLIQ ILNVMENADL SALGYGASKN IHIAAEAMRQ AYADRSVYMG DATA SEQUENCE DADFVSVPVD KLINKAYAKK IFDTIQPDTV TPSSQIKPGM G 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 32 I HA 0.000 nan 4.170 nan 0.000 0.288 32 I C 0.000 176.117 176.117 0.000 0.000 1.063 32 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 32 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 33 K N 5.490 125.891 120.400 0.002 0.000 2.523 33 K HA 0.554 4.875 4.320 0.002 0.000 0.257 33 K C -2.024 174.580 176.600 0.006 0.000 0.932 33 K CA -0.677 55.613 56.287 0.004 0.000 0.812 33 K CB 2.748 35.249 32.500 0.003 0.000 1.326 33 K HN 0.650 nan 8.250 nan 0.000 0.433 34 N N 1.400 120.104 118.700 0.008 0.000 2.324 34 N HA 0.162 4.903 4.740 0.002 0.000 0.285 34 N C -0.763 174.753 175.510 0.010 0.000 1.076 34 N CA -0.257 52.798 53.050 0.009 0.000 0.864 34 N CB 2.201 40.695 38.487 0.011 0.000 1.632 34 N HN 0.717 nan 8.380 nan 0.000 0.478 35 T N -0.583 113.977 114.554 0.010 0.000 3.091 35 T HA 0.237 4.588 4.350 0.002 0.000 0.277 35 T C 0.779 175.485 174.700 0.011 0.000 0.996 35 T CA 0.008 62.114 62.100 0.010 0.000 0.897 35 T CB 0.123 68.996 68.868 0.008 0.000 1.109 35 T HN 0.674 nan 8.240 nan 0.000 0.534 36 K N 1.042 121.449 120.400 0.012 0.000 2.485 36 K HA 0.403 4.724 4.320 0.002 0.000 0.200 36 K C 1.540 178.148 176.600 0.014 0.000 1.344 36 K CA 0.534 56.828 56.287 0.012 0.000 0.948 36 K CB 0.167 32.674 32.500 0.011 0.000 1.454 36 K HN 0.185 nan 8.250 nan 0.000 0.502 37 V N -2.242 117.681 119.914 0.015 0.000 3.502 37 V HA 0.590 4.711 4.120 0.002 0.000 0.288 37 V C 0.708 176.814 176.094 0.020 0.000 1.461 37 V CA 0.239 62.549 62.300 0.017 0.000 1.029 37 V CB -0.174 31.659 31.823 0.017 0.000 0.843 37 V HN 0.590 nan 8.190 nan 0.000 0.438 38 G N 0.625 109.436 108.800 0.019 0.000 2.500 38 G HA2 -0.038 3.922 3.960 0.002 0.000 0.209 38 G HA3 -0.038 3.922 3.960 0.002 0.000 0.209 38 G C -1.158 173.754 174.900 0.019 0.000 1.283 38 G CA -0.252 44.860 45.100 0.020 0.000 0.960 38 G HN 0.599 nan 8.290 nan 0.000 0.528 39 L N -0.069 121.167 121.223 0.021 0.000 2.422 39 L HA 0.757 5.098 4.340 0.002 0.000 0.264 39 L C 0.158 177.042 176.870 0.023 0.000 0.984 39 L CA -0.604 54.248 54.840 0.019 0.000 0.819 39 L CB 2.316 44.384 42.059 0.016 0.000 1.330 39 L HN 1.530 nan 8.230 nan 0.000 0.410 40 A N 4.536 127.370 122.820 0.023 0.000 2.340 40 A HA 0.813 5.134 4.320 0.002 0.000 0.297 40 A C -1.185 176.413 177.584 0.024 0.000 1.195 40 A CA -0.313 51.740 52.037 0.027 0.000 0.769 40 A CB 0.776 19.793 19.000 0.028 0.000 1.163 40 A HN 0.599 nan 8.150 nan 0.000 0.472 41 L N 2.674 123.913 121.223 0.025 0.000 2.381 41 L HA 0.727 5.068 4.340 0.002 0.000 0.274 41 L C 0.296 177.183 176.870 0.027 0.000 0.988 41 L CA -0.401 54.452 54.840 0.022 0.000 0.824 41 L CB 2.261 44.330 42.059 0.016 0.000 1.263 41 L HN 0.859 nan 8.230 nan 0.000 0.410 42 S N 0.269 115.986 115.700 0.027 0.000 2.720 42 S HA 0.395 4.866 4.470 0.002 0.000 0.287 42 S C 0.227 174.840 174.600 0.021 0.000 1.168 42 S CA -0.602 57.620 58.200 0.037 0.000 0.832 42 S CB 1.837 65.067 63.200 0.051 0.000 1.166 42 S HN 0.366 nan 8.310 nan 0.000 0.493 43 S N 0.564 116.277 115.700 0.022 0.000 2.603 43 S HA 0.175 4.646 4.470 0.002 0.000 0.220 43 S C -0.052 174.490 174.600 -0.096 0.000 0.967 43 S CA 0.073 58.247 58.200 -0.043 0.000 0.920 43 S CB -0.600 62.566 63.200 -0.056 0.000 0.773 43 S HN 0.678 nan 8.310 nan 0.000 0.529 44 H N 0.477 119.481 119.070 -0.111 0.000 2.744 44 H HA 0.287 4.845 4.556 0.003 0.000 0.339 44 H C -2.616 172.672 175.328 -0.068 0.000 1.004 44 H CA -1.976 54.002 56.048 -0.116 0.000 1.257 44 H CB 2.159 31.837 29.762 -0.140 0.000 1.552 44 H HN -0.135 nan 8.280 nan 0.000 0.522 45 P HA -0.118 nan 4.420 nan 0.000 0.218 45 P C 1.717 179.102 177.300 0.142 0.000 1.148 45 P CA 0.948 64.077 63.100 0.048 0.000 0.822 45 P CB 0.459 32.143 31.700 -0.028 0.000 0.784 46 L N -1.321 120.092 121.223 0.315 0.000 2.093 46 L HA -0.135 4.206 4.340 0.002 0.000 0.208 46 L C 2.459 179.346 176.870 0.028 0.000 1.085 46 L CA 1.517 56.427 54.840 0.116 0.000 0.755 46 L CB -1.090 40.973 42.059 0.007 0.000 0.904 46 L HN -0.039 nan 8.230 nan 0.000 0.435 47 A N -0.708 122.128 122.820 0.025 0.000 1.929 47 A HA -0.142 4.179 4.320 0.002 0.000 0.216 47 A C 2.501 180.102 177.584 0.028 0.000 1.176 47 A CA 1.751 53.787 52.037 -0.001 0.000 0.628 47 A CB -0.486 18.510 19.000 -0.007 0.000 0.816 47 A HN 0.344 nan 8.150 nan 0.000 0.444 48 S N -0.492 115.236 115.700 0.047 0.000 2.368 48 S HA -0.199 4.272 4.470 0.002 0.000 0.225 48 S C 1.944 176.562 174.600 0.029 0.000 1.030 48 S CA 1.474 59.695 58.200 0.035 0.000 0.999 48 S CB -0.302 62.916 63.200 0.030 0.000 0.844 48 S HN 0.755 nan 8.310 nan 0.000 0.459 49 E N 0.890 121.109 120.200 0.031 0.000 2.085 49 E HA -0.157 4.194 4.350 0.002 0.000 0.194 49 E C 1.951 178.563 176.600 0.021 0.000 0.994 49 E CA 1.082 57.497 56.400 0.025 0.000 0.801 49 E CB -0.206 29.511 29.700 0.028 0.000 0.743 49 E HN 0.485 nan 8.360 nan 0.000 0.453 50 I N 0.603 121.184 120.570 0.018 0.000 2.163 50 I HA -0.222 3.949 4.170 0.002 0.000 0.243 50 I C 2.526 178.656 176.117 0.022 0.000 1.085 50 I CA 1.353 62.662 61.300 0.015 0.000 1.347 50 I CB -0.520 37.485 38.000 0.009 0.000 1.044 50 I HN 0.271 nan 8.210 nan 0.000 0.408 51 G N -0.396 108.419 108.800 0.025 0.000 2.418 51 G HA2 -0.325 3.636 3.960 0.002 0.000 0.217 51 G HA3 -0.325 3.636 3.960 0.002 0.000 0.217 51 G C 1.546 176.462 174.900 0.026 0.000 1.158 51 G CA 0.728 45.845 45.100 0.028 0.000 0.771 51 G HN 0.280 nan 8.290 nan 0.000 0.545 52 Q N 0.486 120.300 119.800 0.024 0.000 2.084 52 Q HA -0.035 4.306 4.340 0.002 0.000 0.202 52 Q C 2.383 178.395 176.000 0.020 0.000 0.978 52 Q CA 1.875 57.691 55.803 0.021 0.000 0.844 52 Q CB -0.290 28.459 28.738 0.019 0.000 0.898 52 Q HN 0.546 nan 8.270 nan 0.000 0.426 53 K N -0.996 119.415 120.400 0.019 0.000 2.097 53 K HA -0.104 4.217 4.320 0.002 0.000 0.206 53 K C 1.811 178.422 176.600 0.018 0.000 1.049 53 K CA 1.286 57.583 56.287 0.017 0.000 0.933 53 K CB -0.031 32.478 32.500 0.015 0.000 0.717 53 K HN 0.131 nan 8.250 nan 0.000 0.442 54 V N 1.851 121.778 119.914 0.021 0.000 2.332 54 V HA -0.281 3.840 4.120 0.002 0.000 0.248 54 V C 2.295 178.403 176.094 0.024 0.000 1.055 54 V CA 1.691 64.005 62.300 0.024 0.000 1.038 54 V CB -0.381 31.460 31.823 0.030 0.000 0.651 54 V HN 0.341 nan 8.190 nan 0.000 0.450 55 L N -0.398 120.840 121.223 0.025 0.000 2.046 55 L HA -0.216 4.125 4.340 0.002 0.000 0.208 55 L C 2.569 179.451 176.870 0.020 0.000 1.077 55 L CA 1.825 56.679 54.840 0.024 0.000 0.747 55 L CB -0.717 41.356 42.059 0.024 0.000 0.896 55 L HN 0.391 nan 8.230 nan 0.000 0.432 56 E N 0.101 120.311 120.200 0.018 0.000 2.153 56 E HA -0.223 4.128 4.350 0.002 0.000 0.194 56 E C 1.677 178.286 176.600 0.015 0.000 0.988 56 E CA 0.996 57.406 56.400 0.015 0.000 0.811 56 E CB -0.003 29.706 29.700 0.014 0.000 0.746 56 E HN 0.507 nan 8.360 nan 0.000 0.466 57 E N -0.843 119.366 120.200 0.015 0.000 2.502 57 E HA 0.042 4.393 4.350 0.002 0.000 0.194 57 E C 0.795 177.404 176.600 0.015 0.000 1.062 57 E CA 0.279 56.687 56.400 0.014 0.000 0.867 57 E CB 0.551 30.259 29.700 0.013 0.000 0.888 57 E HN 0.373 nan 8.360 nan 0.000 0.510 58 G N 0.574 109.385 108.800 0.017 0.000 2.176 58 G HA2 -0.221 3.740 3.960 0.002 0.000 0.232 58 G HA3 -0.221 3.740 3.960 0.002 0.000 0.232 58 G C 0.525 175.438 174.900 0.022 0.000 0.986 58 G CA -0.371 44.740 45.100 0.018 0.000 0.643 58 G HN 0.476 nan 8.290 nan 0.000 0.522 59 G N 0.324 109.139 108.800 0.024 0.000 2.594 59 G HA2 0.509 4.470 3.960 0.002 0.000 0.243 59 G HA3 0.509 4.470 3.960 0.002 0.000 0.243 59 G C 0.449 175.370 174.900 0.034 0.000 1.229 59 G CA 0.532 45.650 45.100 0.030 0.000 0.843 59 G HN 1.011 nan 8.290 nan 0.000 0.578 60 N N -0.505 118.220 118.700 0.041 0.000 2.476 60 N HA 0.438 5.179 4.740 0.002 0.000 0.287 60 N C 1.372 176.911 175.510 0.049 0.000 1.262 60 N CA 0.038 53.114 53.050 0.044 0.000 0.980 60 N CB 0.635 39.151 38.487 0.047 0.000 1.163 60 N HN 0.434 nan 8.380 nan 0.000 0.592 61 A N -0.426 122.424 122.820 0.049 0.000 1.972 61 A HA -0.046 4.275 4.320 0.002 0.000 0.219 61 A C 2.021 179.643 177.584 0.063 0.000 1.169 61 A CA 1.106 53.174 52.037 0.052 0.000 0.635 61 A CB -0.977 18.053 19.000 0.050 0.000 0.810 61 A HN 0.606 nan 8.150 nan 0.000 0.446 62 I N 0.418 121.035 120.570 0.078 0.000 2.233 62 I HA -0.187 3.984 4.170 0.002 0.000 0.243 62 I C 1.883 178.052 176.117 0.087 0.000 1.093 62 I CA 1.468 62.830 61.300 0.103 0.000 1.380 62 I CB -0.428 37.667 38.000 0.158 0.000 1.067 62 I HN 0.231 nan 8.210 nan 0.000 0.413 63 D N 0.982 121.429 120.400 0.078 0.000 2.116 63 D HA -0.237 4.404 4.640 0.002 0.000 0.193 63 D C 2.279 178.615 176.300 0.061 0.000 0.998 63 D CA 1.918 55.959 54.000 0.067 0.000 0.836 63 D CB -0.343 40.490 40.800 0.055 0.000 0.951 63 D HN 0.395 nan 8.370 nan 0.000 0.449 64 A N 1.171 124.023 122.820 0.053 0.000 1.898 64 A HA -0.009 4.312 4.320 0.002 0.000 0.216 64 A C 2.362 179.974 177.584 0.046 0.000 1.181 64 A CA 2.159 54.224 52.037 0.046 0.000 0.620 64 A CB -0.663 18.361 19.000 0.041 0.000 0.819 64 A HN 0.246 nan 8.150 nan 0.000 0.442 65 A N -0.560 122.288 122.820 0.048 0.000 1.940 65 A HA -0.021 4.301 4.320 0.002 0.000 0.219 65 A C 2.212 179.802 177.584 0.011 0.000 1.176 65 A CA 1.878 53.938 52.037 0.037 0.000 0.631 65 A CB -0.814 18.217 19.000 0.052 0.000 0.814 65 A HN 0.386 nan 8.150 nan 0.000 0.446 66 V N -0.407 119.525 119.914 0.029 0.000 2.379 66 V HA -0.170 3.951 4.120 0.002 0.000 0.245 66 V C 3.032 179.192 176.094 0.110 0.000 1.044 66 V CA 1.695 64.012 62.300 0.029 0.000 1.036 66 V CB -1.133 30.743 31.823 0.089 0.000 0.664 66 V HN 0.605 nan 8.190 nan 0.000 0.453 67 A N 0.014 122.901 122.820 0.112 0.000 1.940 67 A HA -0.185 4.136 4.320 0.002 0.000 0.219 67 A C 2.181 179.818 177.584 0.089 0.000 1.176 67 A CA 1.913 54.023 52.037 0.122 0.000 0.631 67 A CB -0.536 18.507 19.000 0.071 0.000 0.814 67 A HN 0.510 nan 8.150 nan 0.000 0.446 68 I N -0.495 120.100 120.570 0.041 0.000 2.252 68 I HA -0.178 3.993 4.170 0.002 0.000 0.245 68 I C 2.720 178.825 176.117 -0.019 0.000 1.102 68 I CA 1.013 62.323 61.300 0.017 0.000 1.385 68 I CB -0.676 37.335 38.000 0.019 0.000 1.064 68 I HN 0.403 nan 8.210 nan 0.000 0.414 69 G N 0.891 109.640 108.800 -0.085 0.000 2.446 69 G HA2 -0.260 3.701 3.960 0.002 0.000 0.217 69 G HA3 -0.260 3.701 3.960 0.002 0.000 0.217 69 G C 1.468 176.200 174.900 -0.280 0.000 1.168 69 G CA 0.754 45.717 45.100 -0.227 0.000 0.771 69 G HN 0.229 nan 8.290 nan 0.000 0.551 70 F N 1.541 121.449 119.950 -0.071 0.000 2.206 70 F HA 0.203 4.731 4.527 0.002 0.000 0.298 70 F C 3.003 178.757 175.800 -0.077 0.000 1.090 70 F CA 0.647 58.599 58.000 -0.080 0.000 1.323 70 F CB -0.490 38.463 39.000 -0.078 0.000 1.028 70 F HN 0.235 nan 8.300 nan 0.000 0.492 71 A N 0.285 123.162 122.820 0.095 0.000 1.908 71 A HA -0.153 4.168 4.320 0.002 0.000 0.218 71 A C 2.215 179.761 177.584 -0.065 0.000 1.181 71 A CA 1.503 53.537 52.037 -0.006 0.000 0.627 71 A CB -1.147 17.838 19.000 -0.025 0.000 0.818 71 A HN 0.392 nan 8.150 nan 0.000 0.445 72 L N -0.821 120.380 121.223 -0.038 0.000 2.201 72 L HA -0.144 4.197 4.340 0.002 0.000 0.212 72 L C 2.951 179.814 176.870 -0.012 0.000 1.105 72 L CA 0.719 55.549 54.840 -0.017 0.000 0.775 72 L CB -0.441 41.641 42.059 0.039 0.000 0.913 72 L HN 0.440 nan 8.230 nan 0.000 0.440 73 A N -0.533 122.273 122.820 -0.023 0.000 2.070 73 A HA -0.109 4.212 4.320 0.002 0.000 0.220 73 A C 2.199 179.796 177.584 0.021 0.000 1.159 73 A CA 1.662 53.694 52.037 -0.008 0.000 0.656 73 A CB -0.402 18.596 19.000 -0.003 0.000 0.800 73 A HN 0.250 nan 8.150 nan 0.000 0.453 74 V N -0.729 119.178 119.914 -0.011 0.000 2.581 74 V HA -0.081 4.040 4.120 0.002 0.000 0.240 74 V C 2.353 178.421 176.094 -0.043 0.000 1.054 74 V CA 1.472 63.765 62.300 -0.010 0.000 1.076 74 V CB -0.044 31.745 31.823 -0.056 0.000 0.748 74 V HN 0.511 nan 8.190 nan 0.000 0.474 75 V N -2.325 117.400 119.914 -0.317 0.000 3.608 75 V HA 0.208 4.329 4.120 0.002 0.000 0.269 75 V C 1.095 177.071 176.094 -0.196 0.000 1.245 75 V CA 1.002 62.827 62.300 -0.792 0.000 1.138 75 V CB -0.540 30.476 31.823 -1.345 0.000 0.841 75 V HN 0.631 nan 8.190 nan 0.000 0.451 76 H N 1.481 120.507 119.070 -0.074 0.000 2.616 76 H HA 0.453 5.010 4.556 0.002 0.000 0.229 76 H C -2.214 173.170 175.328 0.093 0.000 1.418 76 H CA -2.326 53.760 56.048 0.064 0.000 1.248 76 H CB 1.123 30.917 29.762 0.053 0.000 1.822 76 H HN 0.230 nan 8.280 nan 0.000 0.522 77 P HA -0.059 nan 4.420 nan 0.000 0.228 77 P C 1.284 178.567 177.300 -0.027 0.000 1.151 77 P CA 1.002 64.180 63.100 0.130 0.000 0.770 77 P CB 0.200 32.121 31.700 0.368 0.000 0.786 78 A N 0.026 122.808 122.820 -0.062 0.000 2.019 78 A HA 0.075 4.396 4.320 0.002 0.000 0.219 78 A C 2.124 179.563 177.584 -0.242 0.000 1.164 78 A CA 2.232 54.194 52.037 -0.125 0.000 0.644 78 A CB -0.788 18.198 19.000 -0.024 0.000 0.805 78 A HN 0.322 nan 8.150 nan 0.000 0.449 79 A N -2.053 120.491 122.820 -0.460 0.000 1.704 79 A HA 0.520 4.841 4.320 0.002 0.000 0.211 79 A C 1.433 178.848 177.584 -0.282 0.000 1.792 79 A CA 0.768 52.578 52.037 -0.377 0.000 1.264 79 A CB -0.848 17.904 19.000 -0.412 0.000 1.235 79 A HN 1.044 nan 8.150 nan 0.000 0.440 80 G N 0.961 109.563 108.800 -0.329 0.000 2.484 80 G HA2 0.403 4.364 3.960 0.002 0.000 0.235 80 G HA3 0.403 4.364 3.960 0.002 0.000 0.235 80 G C -0.345 174.498 174.900 -0.095 0.000 1.282 80 G CA 0.665 45.693 45.100 -0.121 0.000 0.857 80 G HN 1.187 nan 8.290 nan 0.000 0.571 81 N N -1.163 117.485 118.700 -0.088 0.000 3.043 81 N HA 0.270 5.011 4.740 0.002 0.000 0.243 81 N C 0.094 175.530 175.510 -0.123 0.000 1.347 81 N CA -0.624 52.377 53.050 -0.083 0.000 0.896 81 N CB 1.032 39.465 38.487 -0.090 0.000 1.501 81 N HN 0.527 nan 8.380 nan 0.000 0.504 82 I N -4.104 116.403 120.570 -0.105 0.000 4.139 82 I HA 0.518 4.689 4.170 0.002 0.000 0.335 82 I C 0.927 176.922 176.117 -0.203 0.000 1.327 82 I CA -0.207 60.969 61.300 -0.206 0.000 1.112 82 I CB 0.545 38.444 38.000 -0.168 0.000 1.058 82 I HN 0.635 nan 8.210 nan 0.000 0.396 83 G N 1.295 110.055 108.800 -0.066 0.000 3.284 83 G HA2 0.543 4.504 3.960 0.002 0.000 0.236 83 G HA3 0.543 4.504 3.960 0.002 0.000 0.236 83 G C 0.438 175.311 174.900 -0.046 0.000 1.158 83 G CA 0.399 45.498 45.100 -0.001 0.000 0.774 83 G HN 0.530 nan 8.290 nan 0.000 0.545 84 G N -1.034 107.710 108.800 -0.094 0.000 3.286 84 G HA2 0.720 4.681 3.960 0.002 0.000 0.166 84 G HA3 0.720 4.681 3.960 0.002 0.000 0.166 84 G C -0.130 174.703 174.900 -0.113 0.000 1.155 84 G CA -0.097 44.946 45.100 -0.096 0.000 0.871 84 G HN 0.745 nan 8.290 nan 0.000 0.637 85 G N -3.032 105.690 108.800 -0.130 0.000 2.554 85 G HA2 0.731 4.692 3.960 0.002 0.000 0.306 85 G HA3 0.731 4.692 3.960 0.002 0.000 0.306 85 G C -0.426 174.211 174.900 -0.438 0.000 1.320 85 G CA 0.432 45.433 45.100 -0.165 0.000 0.800 85 G HN 1.916 nan 8.290 nan 0.000 0.481 86 G N -1.945 106.176 108.800 -1.132 0.000 2.399 86 G HA2 0.582 4.543 3.960 0.002 0.000 0.256 86 G HA3 0.582 4.543 3.960 0.002 0.000 0.256 86 G C -2.058 171.412 174.900 -2.383 0.000 1.236 86 G CA -0.505 43.698 45.100 -1.495 0.000 0.914 86 G HN 0.949 nan 8.290 nan 0.000 0.482 87 F N 0.202 119.565 119.950 -0.978 0.000 2.601 87 F HA 0.818 5.345 4.527 0.001 0.000 0.309 87 F C 0.310 176.033 175.800 -0.127 0.000 1.089 87 F CA -0.461 57.207 58.000 -0.553 0.000 0.940 87 F CB 2.652 41.491 39.000 -0.267 0.000 1.273 87 F HN 0.829 nan 8.300 nan 0.000 0.450 88 A N 1.730 124.720 122.820 0.283 0.000 2.335 88 A HA 0.778 5.099 4.320 0.002 0.000 0.304 88 A C -1.569 176.138 177.584 0.206 0.000 1.118 88 A CA -0.710 51.489 52.037 0.271 0.000 0.757 88 A CB 1.080 20.272 19.000 0.320 0.000 1.188 88 A HN 0.534 nan 8.150 nan 0.000 0.460 89 V N 4.002 124.007 119.914 0.151 0.000 2.394 89 V HA 0.460 4.581 4.120 0.002 0.000 0.282 89 V C -0.256 175.909 176.094 0.118 0.000 1.031 89 V CA -0.065 62.307 62.300 0.119 0.000 0.881 89 V CB 1.083 32.947 31.823 0.070 0.000 0.982 89 V HN 0.732 nan 8.190 nan 0.000 0.451 90 I N 4.237 124.876 120.570 0.115 0.000 2.466 90 I HA 0.415 4.586 4.170 0.002 0.000 0.289 90 I C -0.809 175.337 176.117 0.049 0.000 1.026 90 I CA -0.619 60.722 61.300 0.069 0.000 1.078 90 I CB 1.949 39.963 38.000 0.023 0.000 1.249 90 I HN 0.693 nan 8.210 nan 0.000 0.429 91 H N 6.393 125.438 119.070 -0.041 0.000 2.481 91 H HA 0.669 5.227 4.556 0.002 0.000 0.333 91 H C -1.446 173.833 175.328 -0.082 0.000 1.066 91 H CA -0.348 55.669 56.048 -0.052 0.000 1.209 91 H CB 1.197 30.948 29.762 -0.018 0.000 1.445 91 H HN 0.435 nan 8.280 nan 0.000 0.488 92 L N 4.300 125.162 121.223 -0.602 0.000 2.344 92 L HA 0.438 4.779 4.340 0.002 0.000 0.272 92 L C 1.481 178.105 176.870 -0.410 0.000 1.035 92 L CA -0.407 54.186 54.840 -0.413 0.000 0.807 92 L CB 1.481 43.319 42.059 -0.367 0.000 1.237 92 L HN 0.866 nan 8.230 nan 0.000 0.442 93 A N 1.752 124.470 122.820 -0.171 0.000 1.986 93 A HA -0.231 4.090 4.320 0.002 0.000 0.220 93 A C 1.734 179.264 177.584 -0.089 0.000 1.171 93 A CA 2.211 54.201 52.037 -0.079 0.000 0.640 93 A CB -0.824 18.160 19.000 -0.028 0.000 0.811 93 A HN 0.960 nan 8.150 nan 0.000 0.451 94 N N -1.099 117.529 118.700 -0.120 0.000 2.521 94 N HA 0.197 4.939 4.740 0.002 0.000 0.188 94 N C 1.057 176.506 175.510 -0.102 0.000 1.146 94 N CA 1.544 54.543 53.050 -0.086 0.000 0.893 94 N CB -0.396 38.051 38.487 -0.066 0.000 0.975 94 N HN 0.915 nan 8.380 nan 0.000 0.451 95 G N -0.759 107.920 108.800 -0.201 0.000 2.213 95 G HA2 -0.252 3.709 3.960 0.002 0.000 0.226 95 G HA3 -0.252 3.709 3.960 0.002 0.000 0.226 95 G C -0.348 174.444 174.900 -0.180 0.000 0.992 95 G CA 0.017 45.032 45.100 -0.142 0.000 0.632 95 G HN 0.486 nan 8.290 nan 0.000 0.511 96 E N 0.713 120.780 120.200 -0.222 0.000 2.349 96 E HA 0.483 4.834 4.350 0.002 0.000 0.265 96 E C 0.126 176.618 176.600 -0.181 0.000 1.064 96 E CA -0.008 56.306 56.400 -0.143 0.000 0.886 96 E CB 0.556 30.194 29.700 -0.104 0.000 1.036 96 E HN 0.625 nan 8.360 nan 0.000 0.413 97 N N -0.402 118.267 118.700 -0.051 0.000 2.258 97 N HA 0.509 5.250 4.740 0.002 0.000 0.299 97 N C -1.221 174.308 175.510 0.030 0.000 1.047 97 N CA -0.905 52.145 53.050 0.000 0.000 0.814 97 N CB 1.800 40.350 38.487 0.105 0.000 1.413 97 N HN 0.232 nan 8.380 nan 0.000 0.478 98 V N -2.198 117.749 119.914 0.056 0.000 3.078 98 V HA 1.028 5.149 4.120 0.002 0.000 0.311 98 V C -0.781 175.445 176.094 0.220 0.000 1.138 98 V CA -1.187 61.210 62.300 0.161 0.000 1.007 98 V CB 1.281 33.240 31.823 0.228 0.000 1.045 98 V HN 1.065 nan 8.190 nan 0.000 0.432 99 A N 2.577 125.563 122.820 0.278 0.000 2.386 99 A HA 0.901 5.222 4.320 0.002 0.000 0.311 99 A C -1.264 176.479 177.584 0.265 0.000 1.068 99 A CA -0.640 51.533 52.037 0.228 0.000 0.743 99 A CB 1.630 20.703 19.000 0.121 0.000 1.258 99 A HN 1.632 nan 8.150 nan 0.000 0.429 100 L N 1.993 123.313 121.223 0.161 0.000 2.319 100 L HA 0.548 4.889 4.340 0.002 0.000 0.281 100 L C -0.825 176.097 176.870 0.087 0.000 1.005 100 L CA -0.240 54.542 54.840 -0.096 0.000 0.828 100 L CB 1.510 43.372 42.059 -0.327 0.000 1.227 100 L HN 0.669 nan 8.230 nan 0.000 0.415 101 D N 4.701 125.130 120.400 0.049 0.000 2.380 101 D HA 0.168 4.809 4.640 0.002 0.000 0.230 101 D C -0.413 175.902 176.300 0.024 0.000 1.154 101 D CA -0.290 53.780 54.000 0.117 0.000 0.859 101 D CB 0.245 41.151 40.800 0.177 0.000 1.045 101 D HN 0.371 nan 8.370 nan 0.000 0.495 102 F N 2.132 121.975 119.950 -0.178 0.000 2.928 102 F HA 0.481 5.009 4.527 0.001 0.000 0.337 102 F C 0.259 175.946 175.800 -0.188 0.000 1.259 102 F CA -1.378 56.558 58.000 -0.107 0.000 1.267 102 F CB -0.260 38.654 39.000 -0.143 0.000 0.986 102 F HN 0.012 nan 8.300 nan 0.000 0.507 103 R N 1.819 122.123 120.500 -0.326 0.000 2.594 103 R HA 0.241 4.582 4.340 0.002 0.000 0.272 103 R C -0.145 176.174 176.300 0.032 0.000 1.074 103 R CA -0.093 55.807 56.100 -0.333 0.000 1.105 103 R CB 0.367 30.505 30.300 -0.271 0.000 1.008 103 R HN 0.426 nan 8.270 nan 0.000 0.472 104 E N 2.067 122.259 120.200 -0.013 0.000 2.418 104 E HA 0.075 4.426 4.350 0.002 0.000 0.261 104 E C -0.493 176.205 176.600 0.163 0.000 1.070 104 E CA 0.556 57.017 56.400 0.102 0.000 0.931 104 E CB 0.496 30.210 29.700 0.023 0.000 0.954 104 E HN 0.365 nan 8.360 nan 0.000 0.439 105 K N 0.949 121.494 120.400 0.242 0.000 2.164 105 K HA 0.570 4.891 4.320 0.002 0.000 0.258 105 K C -0.674 175.986 176.600 0.100 0.000 0.951 105 K CA -0.938 55.439 56.287 0.150 0.000 0.844 105 K CB 1.823 34.425 32.500 0.170 0.000 1.099 105 K HN 0.566 nan 8.250 nan 0.000 0.435 106 A N 3.905 126.746 122.820 0.034 0.000 2.540 106 A HA 0.191 4.512 4.320 0.002 0.000 0.239 106 A C -2.140 175.473 177.584 0.049 0.000 1.061 106 A CA -0.812 51.243 52.037 0.029 0.000 0.758 106 A CB -0.597 18.387 19.000 -0.027 0.000 0.991 106 A HN 0.413 nan 8.150 nan 0.000 0.502 107 P HA 0.079 nan 4.420 nan 0.000 0.270 107 P C 0.927 178.254 177.300 0.044 0.000 1.227 107 P CA -0.329 62.809 63.100 0.063 0.000 0.788 107 P CB 0.366 32.100 31.700 0.057 0.000 0.926 108 L N 0.629 121.884 121.223 0.053 0.000 2.127 108 L HA -0.202 4.139 4.340 0.002 0.000 0.211 108 L C 1.784 178.670 176.870 0.027 0.000 1.089 108 L CA 1.814 56.681 54.840 0.045 0.000 0.757 108 L CB -0.547 41.540 42.059 0.048 0.000 0.899 108 L HN 0.411 nan 8.230 nan 0.000 0.434 109 K N -0.205 120.204 120.400 0.015 0.000 2.404 109 K HA 0.212 4.533 4.320 0.002 0.000 0.194 109 K C 0.664 177.246 176.600 -0.029 0.000 1.023 109 K CA -0.172 56.113 56.287 -0.004 0.000 1.094 109 K CB 0.241 32.738 32.500 -0.005 0.000 0.841 109 K HN 0.188 nan 8.250 nan 0.000 0.523 110 A N 1.807 124.609 122.820 -0.029 0.000 2.445 110 A HA 0.223 4.544 4.320 0.002 0.000 0.242 110 A C 0.426 177.973 177.584 -0.061 0.000 1.075 110 A CA 0.059 52.057 52.037 -0.065 0.000 0.777 110 A CB 0.170 19.145 19.000 -0.043 0.000 1.013 110 A HN 0.266 nan 8.150 nan 0.000 0.493 111 T N -1.050 113.448 114.554 -0.094 0.000 2.896 111 T HA 0.434 4.785 4.350 0.002 0.000 0.297 111 T C 0.764 175.425 174.700 -0.064 0.000 1.108 111 T CA -0.446 61.616 62.100 -0.064 0.000 1.004 111 T CB 1.571 70.404 68.868 -0.058 0.000 1.159 111 T HN 0.667 nan 8.240 nan 0.000 0.499 112 K N 0.711 121.094 120.400 -0.028 0.000 2.059 112 K HA -0.173 4.148 4.320 0.002 0.000 0.212 112 K C 0.916 177.515 176.600 -0.000 0.000 1.050 112 K CA 1.953 58.236 56.287 -0.006 0.000 0.927 112 K CB -0.184 32.319 32.500 0.005 0.000 0.714 112 K HN 0.545 nan 8.250 nan 0.000 0.447 113 N N 0.734 119.422 118.700 -0.019 0.000 2.279 113 N HA 0.031 4.772 4.740 0.002 0.000 0.226 113 N C 1.058 176.534 175.510 -0.056 0.000 1.126 113 N CA 0.244 53.289 53.050 -0.009 0.000 0.846 113 N CB 0.347 38.833 38.487 -0.001 0.000 1.050 113 N HN 0.470 nan 8.380 nan 0.000 0.502 114 M N -2.090 117.411 119.600 -0.164 0.000 2.358 114 M HA 0.022 4.503 4.480 0.002 0.000 0.264 114 M C 0.184 176.232 176.300 -0.420 0.000 1.064 114 M CA 1.522 56.619 55.300 -0.338 0.000 1.093 114 M CB -0.458 31.825 32.600 -0.528 0.000 1.401 114 M HN -0.146 nan 8.290 nan 0.000 0.440 115 F N 1.492 121.448 119.950 0.010 0.000 2.664 115 F HA 0.492 5.021 4.527 0.002 0.000 0.303 115 F C 0.257 176.064 175.800 0.011 0.000 1.092 115 F CA -0.319 57.688 58.000 0.012 0.000 1.305 115 F CB 0.009 39.015 39.000 0.010 0.000 1.054 115 F HN 0.026 nan 8.300 nan 0.000 0.565 116 L N -0.219 121.071 121.223 0.112 0.000 2.319 116 L HA 0.433 4.774 4.340 0.002 0.000 0.267 116 L C -0.211 176.684 176.870 0.041 0.000 1.011 116 L CA -1.348 53.538 54.840 0.076 0.000 0.818 116 L CB 1.323 43.418 42.059 0.059 0.000 1.316 116 L HN -0.054 nan 8.230 nan 0.000 0.432 117 D N 0.158 120.580 120.400 0.037 0.000 2.478 117 D HA 0.056 4.697 4.640 0.002 0.000 0.269 117 D C 0.742 177.052 176.300 0.016 0.000 1.232 117 D CA -0.593 53.421 54.000 0.024 0.000 1.059 117 D CB 0.709 41.524 40.800 0.025 0.000 1.104 117 D HN 0.384 nan 8.370 nan 0.000 0.566 118 K N -1.059 119.348 120.400 0.012 0.000 2.160 118 K HA -0.220 4.101 4.320 0.002 0.000 0.206 118 K C 1.655 178.261 176.600 0.010 0.000 1.047 118 K CA 1.698 57.990 56.287 0.008 0.000 0.930 118 K CB -0.144 32.361 32.500 0.007 0.000 0.720 118 K HN 0.358 nan 8.250 nan 0.000 0.450 119 Q N -1.410 118.398 119.800 0.013 0.000 2.360 119 Q HA 0.280 4.621 4.340 0.002 0.000 0.202 119 Q C 0.738 176.747 176.000 0.015 0.000 0.915 119 Q CA 0.667 56.477 55.803 0.012 0.000 0.943 119 Q CB 0.987 29.732 28.738 0.012 0.000 1.064 119 Q HN 0.473 nan 8.270 nan 0.000 0.511 120 G N 0.256 109.067 108.800 0.019 0.000 2.157 120 G HA2 -0.232 3.729 3.960 0.002 0.000 0.248 120 G HA3 -0.232 3.729 3.960 0.002 0.000 0.248 120 G C -0.298 174.619 174.900 0.028 0.000 0.979 120 G CA -0.263 44.851 45.100 0.023 0.000 0.650 120 G HN 0.275 nan 8.290 nan 0.000 0.529 121 N N 0.473 119.190 118.700 0.028 0.000 2.520 121 N HA 0.351 5.092 4.740 0.002 0.000 0.273 121 N C 0.682 176.218 175.510 0.043 0.000 1.155 121 N CA -0.150 52.918 53.050 0.030 0.000 0.967 121 N CB 1.813 40.315 38.487 0.025 0.000 1.092 121 N HN 0.090 nan 8.380 nan 0.000 0.457 122 V N 2.213 122.153 119.914 0.043 0.000 2.599 122 V HA -0.041 4.080 4.120 0.002 0.000 0.300 122 V C 0.567 176.696 176.094 0.059 0.000 1.034 122 V CA -0.208 62.126 62.300 0.057 0.000 1.115 122 V CB 0.633 32.478 31.823 0.036 0.000 0.934 122 V HN 0.299 nan 8.190 nan 0.000 0.485 123 V N 8.565 128.532 119.914 0.087 0.000 2.405 123 V HA 0.183 4.304 4.120 0.002 0.000 0.264 123 V C -1.961 174.175 176.094 0.071 0.000 1.048 123 V CA -1.558 60.792 62.300 0.083 0.000 0.966 123 V CB 0.682 32.572 31.823 0.112 0.000 1.015 123 V HN 0.805 nan 8.190 nan 0.000 0.477 124 P HA 0.111 nan 4.420 nan 0.000 0.264 124 P C 0.503 177.821 177.300 0.030 0.000 1.193 124 P CA 0.049 63.165 63.100 0.027 0.000 0.763 124 P CB 0.193 31.905 31.700 0.020 0.000 0.810 125 K N 0.096 120.499 120.400 0.005 0.000 3.529 125 K HA -0.228 4.093 4.320 0.002 0.000 0.313 125 K C 0.935 177.545 176.600 0.016 0.000 1.316 125 K CA 0.397 56.684 56.287 0.001 0.000 0.988 125 K CB -1.629 30.884 32.500 0.022 0.000 1.252 125 K HN 0.268 nan 8.250 nan 0.000 0.438 126 L N 1.259 122.510 121.223 0.048 0.000 2.141 126 L HA -0.074 4.267 4.340 0.002 0.000 0.209 126 L C 2.095 178.976 176.870 0.018 0.000 1.094 126 L CA 2.438 57.365 54.840 0.146 0.000 0.763 126 L CB -0.239 41.999 42.059 0.298 0.000 0.908 126 L HN 0.351 nan 8.230 nan 0.000 0.437 127 S N -2.663 112.796 115.700 -0.402 0.000 2.603 127 S HA 0.049 4.520 4.470 0.002 0.000 0.220 127 S C 1.375 175.761 174.600 -0.357 0.000 0.967 127 S CA 0.474 58.156 58.200 -0.864 0.000 0.920 127 S CB -0.151 62.347 63.200 -1.170 0.000 0.773 127 S HN 0.628 nan 8.310 nan 0.000 0.529 128 E N 0.382 120.478 120.200 -0.174 0.000 2.357 128 E HA 0.180 4.531 4.350 0.002 0.000 0.202 128 E C -0.742 175.829 176.600 -0.049 0.000 0.855 128 E CA 0.041 56.377 56.400 -0.107 0.000 1.048 128 E CB 0.256 29.906 29.700 -0.083 0.000 1.037 128 E HN 0.354 nan 8.360 nan 0.000 0.499 129 D N 0.269 120.676 120.400 0.011 0.000 2.308 129 D HA 0.491 5.132 4.640 0.002 0.000 0.242 129 D C 0.232 176.598 176.300 0.110 0.000 1.059 129 D CA 0.533 54.587 54.000 0.090 0.000 0.830 129 D CB 1.657 42.559 40.800 0.170 0.000 1.161 129 D HN 0.285 nan 8.370 nan 0.000 0.494 130 G N 0.932 109.677 108.800 -0.092 0.000 2.582 130 G HA2 -0.268 3.693 3.960 0.002 0.000 0.222 130 G HA3 -0.268 3.693 3.960 0.002 0.000 0.222 130 G C 0.124 174.922 174.900 -0.170 0.000 1.311 130 G CA -0.603 44.324 45.100 -0.288 0.000 0.915 130 G HN 0.384 nan 8.290 nan 0.000 0.528 131 Y N -0.462 119.764 120.300 -0.123 0.000 2.373 131 Y HA 0.183 4.734 4.550 0.002 0.000 0.293 131 Y C 2.862 178.775 175.900 0.021 0.000 1.129 131 Y CA 1.475 59.540 58.100 -0.058 0.000 1.226 131 Y CB -0.164 38.275 38.460 -0.034 0.000 1.000 131 Y HN 0.383 nan 8.280 nan 0.000 0.549 132 L N -0.260 121.098 121.223 0.224 0.000 2.376 132 L HA 0.071 4.412 4.340 0.002 0.000 0.219 132 L C 2.134 179.189 176.870 0.307 0.000 1.133 132 L CA 1.130 56.104 54.840 0.223 0.000 0.816 132 L CB -0.636 41.556 42.059 0.221 0.000 0.933 132 L HN 0.117 nan 8.230 nan 0.000 0.449 133 A N -0.720 122.223 122.820 0.204 0.000 2.206 133 A HA 0.419 4.740 4.320 0.002 0.000 0.211 133 A C 1.290 178.920 177.584 0.077 0.000 1.158 133 A CA 0.562 52.667 52.037 0.114 0.000 0.761 133 A CB -0.766 18.223 19.000 -0.017 0.000 0.801 133 A HN 0.366 nan 8.150 nan 0.000 0.473 134 A N 0.043 122.909 122.820 0.078 0.000 2.301 134 A HA 0.591 4.912 4.320 0.002 0.000 0.298 134 A C 0.699 178.328 177.584 0.075 0.000 1.185 134 A CA 0.121 52.182 52.037 0.040 0.000 0.830 134 A CB 0.207 19.212 19.000 0.009 0.000 1.112 134 A HN 0.644 nan 8.150 nan 0.000 0.508 135 G N 0.140 108.974 108.800 0.057 0.000 2.502 135 G HA2 0.477 4.438 3.960 0.002 0.000 0.305 135 G HA3 0.477 4.438 3.960 0.002 0.000 0.305 135 G C -0.243 174.706 174.900 0.082 0.000 1.190 135 G CA -0.540 44.604 45.100 0.074 0.000 0.933 135 G HN 0.808 nan 8.290 nan 0.000 0.503 136 V N 2.454 122.443 119.914 0.126 0.000 2.458 136 V HA 0.077 4.198 4.120 0.002 0.000 0.287 136 V C -1.723 174.413 176.094 0.071 0.000 1.009 136 V CA -0.695 61.702 62.300 0.163 0.000 1.091 136 V CB 0.768 32.760 31.823 0.283 0.000 0.960 136 V HN 0.485 nan 8.190 nan 0.000 0.476 137 P HA 0.141 nan 4.420 nan 0.000 0.268 137 P C 0.814 177.890 177.300 -0.374 0.000 1.204 137 P CA 0.365 63.417 63.100 -0.079 0.000 0.768 137 P CB 0.838 32.566 31.700 0.047 0.000 0.842 138 G N 1.503 110.039 108.800 -0.441 0.000 2.939 138 G HA2 -0.052 3.909 3.960 0.002 0.000 0.216 138 G HA3 -0.052 3.909 3.960 0.002 0.000 0.216 138 G C 1.185 175.982 174.900 -0.172 0.000 1.125 138 G CA 0.179 44.910 45.100 -0.615 0.000 0.766 138 G HN 0.340 nan 8.290 nan 0.000 0.541 139 T N 1.379 115.837 114.554 -0.160 0.000 2.652 139 T HA -0.161 4.190 4.350 0.002 0.000 0.267 139 T C 2.589 177.010 174.700 -0.465 0.000 1.039 139 T CA 1.617 63.572 62.100 -0.242 0.000 1.153 139 T CB -0.236 68.485 68.868 -0.245 0.000 0.863 139 T HN 0.042 nan 8.240 nan 0.000 0.428 140 V N 1.731 121.380 119.914 -0.442 0.000 2.295 140 V HA -0.192 3.929 4.120 0.002 0.000 0.246 140 V C 2.886 178.944 176.094 -0.060 0.000 1.049 140 V CA 1.747 63.881 62.300 -0.278 0.000 1.024 140 V CB -1.274 30.281 31.823 -0.446 0.000 0.648 140 V HN 0.545 nan 8.190 nan 0.000 0.447 141 A N 0.518 123.380 122.820 0.071 0.000 1.908 141 A HA -0.115 4.206 4.320 0.002 0.000 0.218 141 A C 2.413 179.931 177.584 -0.111 0.000 1.181 141 A CA 2.059 54.117 52.037 0.033 0.000 0.627 141 A CB -1.212 17.802 19.000 0.023 0.000 0.818 141 A HN 0.539 nan 8.150 nan 0.000 0.445 142 G N -1.028 107.576 108.800 -0.326 0.000 2.402 142 G HA2 -0.159 3.802 3.960 0.002 0.000 0.216 142 G HA3 -0.159 3.802 3.960 0.002 0.000 0.216 142 G C 1.511 176.034 174.900 -0.629 0.000 1.162 142 G CA 1.206 45.898 45.100 -0.680 0.000 0.777 142 G HN 0.312 nan 8.290 nan 0.000 0.539 143 M N 0.645 119.873 119.600 -0.620 0.000 2.080 143 M HA -0.059 4.422 4.480 0.002 0.000 0.260 143 M C 2.259 178.505 176.300 -0.089 0.000 1.068 143 M CA 1.397 56.476 55.300 -0.368 0.000 1.109 143 M CB -1.261 31.057 32.600 -0.470 0.000 1.342 143 M HN 0.459 nan 8.290 nan 0.000 0.405 144 E N -0.128 120.062 120.200 -0.016 0.000 2.077 144 E HA -0.139 4.212 4.350 0.002 0.000 0.193 144 E C 1.963 178.602 176.600 0.064 0.000 0.989 144 E CA 1.283 57.719 56.400 0.060 0.000 0.800 144 E CB 0.096 29.846 29.700 0.085 0.000 0.746 144 E HN 0.437 nan 8.360 nan 0.000 0.452 145 A N 1.633 124.478 122.820 0.040 0.000 1.877 145 A HA -0.207 4.114 4.320 0.002 0.000 0.216 145 A C 2.289 180.058 177.584 0.309 0.000 1.186 145 A CA 2.033 54.161 52.037 0.152 0.000 0.620 145 A CB -0.718 18.317 19.000 0.058 0.000 0.822 145 A HN 0.531 nan 8.150 nan 0.000 0.443 146 M N -1.673 118.060 119.600 0.221 0.000 2.254 146 M HA 0.046 4.527 4.480 0.002 0.000 0.265 146 M C 1.976 178.437 176.300 0.269 0.000 1.066 146 M CA 1.708 57.253 55.300 0.408 0.000 1.123 146 M CB -0.522 32.273 32.600 0.325 0.000 1.388 146 M HN 0.210 nan 8.290 nan 0.000 0.425 147 L N 1.109 122.424 121.223 0.153 0.000 2.027 147 L HA -0.082 4.259 4.340 0.002 0.000 0.206 147 L C 2.372 179.290 176.870 0.081 0.000 1.074 147 L CA 1.931 56.840 54.840 0.114 0.000 0.745 147 L CB -0.591 41.524 42.059 0.093 0.000 0.898 147 L HN 0.275 nan 8.230 nan 0.000 0.433 148 K N -0.674 119.768 120.400 0.070 0.000 2.097 148 K HA -0.217 4.104 4.320 0.002 0.000 0.205 148 K C 2.197 178.762 176.600 -0.059 0.000 1.050 148 K CA 1.581 57.881 56.287 0.021 0.000 0.938 148 K CB -0.080 32.441 32.500 0.036 0.000 0.718 148 K HN 0.266 nan 8.250 nan 0.000 0.442 149 K N -0.472 119.857 120.400 -0.118 0.000 2.137 149 K HA -0.079 4.242 4.320 0.002 0.000 0.202 149 K C 0.842 177.092 176.600 -0.583 0.000 1.052 149 K CA 1.165 57.159 56.287 -0.489 0.000 0.961 149 K CB 0.262 32.231 32.500 -0.885 0.000 0.741 149 K HN 0.075 nan 8.250 nan 0.000 0.452 150 Y N -1.199 119.109 120.300 0.014 0.000 2.499 150 Y HA 0.341 4.892 4.550 0.002 0.000 0.253 150 Y C 0.795 176.710 175.900 0.025 0.000 1.105 150 Y CA -0.426 57.676 58.100 0.005 0.000 1.240 150 Y CB 0.671 39.143 38.460 0.020 0.000 1.289 150 Y HN -0.014 nan 8.280 nan 0.000 0.534 151 G N 0.039 108.925 108.800 0.144 0.000 2.580 151 G HA2 0.385 4.346 3.960 0.002 0.000 0.278 151 G HA3 0.385 4.346 3.960 0.002 0.000 0.278 151 G C 0.858 175.798 174.900 0.067 0.000 1.212 151 G CA 0.346 45.509 45.100 0.105 0.000 0.939 151 G HN 0.192 nan 8.290 nan 0.000 0.513 152 T N -3.255 111.332 114.554 0.055 0.000 2.958 152 T HA 0.324 4.675 4.350 0.002 0.000 0.256 152 T C 0.709 175.427 174.700 0.029 0.000 0.983 152 T CA 0.083 62.205 62.100 0.037 0.000 0.924 152 T CB 0.235 69.124 68.868 0.034 0.000 1.136 152 T HN 0.362 nan 8.240 nan 0.000 0.506 153 K N 1.055 121.476 120.400 0.034 0.000 2.211 153 K HA 0.585 4.906 4.320 0.002 0.000 0.237 153 K C -0.652 175.963 176.600 0.024 0.000 1.002 153 K CA -0.929 55.374 56.287 0.026 0.000 0.885 153 K CB 1.604 34.120 32.500 0.027 0.000 1.136 153 K HN 0.045 nan 8.250 nan 0.000 0.448 154 K N 1.384 121.792 120.400 0.014 0.000 2.218 154 K HA 0.061 4.382 4.320 0.002 0.000 0.276 154 K C 0.944 177.545 176.600 0.003 0.000 1.022 154 K CA -0.369 55.922 56.287 0.007 0.000 0.946 154 K CB 0.827 33.325 32.500 -0.003 0.000 1.000 154 K HN 0.325 nan 8.250 nan 0.000 0.468 155 L N 2.730 123.954 121.223 0.002 0.000 2.013 155 L HA -0.241 4.100 4.340 0.002 0.000 0.212 155 L C 2.301 179.125 176.870 -0.078 0.000 1.073 155 L CA 1.956 56.785 54.840 -0.019 0.000 0.753 155 L CB -0.940 41.111 42.059 -0.013 0.000 0.890 155 L HN 0.817 nan 8.230 nan 0.000 0.432 156 S N -1.470 114.190 115.700 -0.066 0.000 2.387 156 S HA -0.286 4.185 4.470 0.002 0.000 0.230 156 S C 1.929 176.487 174.600 -0.071 0.000 1.035 156 S CA 1.788 59.942 58.200 -0.078 0.000 1.014 156 S CB -0.141 63.029 63.200 -0.050 0.000 0.836 156 S HN 0.650 nan 8.310 nan 0.000 0.466 157 Q N 0.573 120.346 119.800 -0.045 0.000 2.123 157 Q HA 0.276 4.617 4.340 0.002 0.000 0.196 157 Q C 2.166 178.147 176.000 -0.033 0.000 0.958 157 Q CA 1.048 56.831 55.803 -0.033 0.000 0.841 157 Q CB -0.362 28.367 28.738 -0.015 0.000 0.915 157 Q HN 0.511 nan 8.270 nan 0.000 0.455 158 L N -0.180 121.029 121.223 -0.023 0.000 2.275 158 L HA -0.060 4.281 4.340 0.002 0.000 0.215 158 L C 2.018 178.876 176.870 -0.020 0.000 1.119 158 L CA 0.726 55.568 54.840 0.003 0.000 0.790 158 L CB -0.172 41.916 42.059 0.048 0.000 0.919 158 L HN 0.238 nan 8.230 nan 0.000 0.443 159 I N -0.778 119.719 120.570 -0.122 0.000 3.226 159 I HA -0.147 4.024 4.170 0.002 0.000 0.277 159 I C 1.678 177.706 176.117 -0.148 0.000 1.243 159 I CA 0.455 61.612 61.300 -0.238 0.000 1.459 159 I CB -0.004 37.678 38.000 -0.531 0.000 1.093 159 I HN 0.184 nan 8.210 nan 0.000 0.453 160 D N 1.728 122.069 120.400 -0.097 0.000 2.116 160 D HA -0.161 4.480 4.640 0.002 0.000 0.193 160 D C -0.543 175.726 176.300 -0.051 0.000 0.998 160 D CA 1.561 55.519 54.000 -0.070 0.000 0.836 160 D CB -1.678 39.093 40.800 -0.049 0.000 0.951 160 D HN 0.303 nan 8.370 nan 0.000 0.449 161 P HA -0.085 nan 4.420 nan 0.000 0.216 161 P C 1.219 178.501 177.300 -0.030 0.000 1.150 161 P CA 1.836 64.922 63.100 -0.023 0.000 0.837 161 P CB -0.059 31.635 31.700 -0.010 0.000 0.786 162 A N -0.520 122.284 122.820 -0.028 0.000 1.877 162 A HA -0.184 4.137 4.320 0.002 0.000 0.216 162 A C 2.219 179.775 177.584 -0.047 0.000 1.186 162 A CA 1.505 53.526 52.037 -0.027 0.000 0.620 162 A CB -1.630 17.384 19.000 0.024 0.000 0.822 162 A HN 0.106 nan 8.150 nan 0.000 0.443 163 I N -0.410 120.119 120.570 -0.067 0.000 2.208 163 I HA -0.299 3.872 4.170 0.002 0.000 0.245 163 I C 2.560 178.646 176.117 -0.052 0.000 1.097 163 I CA 1.976 63.234 61.300 -0.071 0.000 1.363 163 I CB -0.284 37.666 38.000 -0.084 0.000 1.051 163 I HN 0.409 nan 8.210 nan 0.000 0.413 164 K N 1.437 121.812 120.400 -0.041 0.000 2.063 164 K HA -0.187 4.134 4.320 0.002 0.000 0.208 164 K C 2.179 178.770 176.600 -0.014 0.000 1.048 164 K CA 1.469 57.740 56.287 -0.026 0.000 0.928 164 K CB -0.107 32.382 32.500 -0.018 0.000 0.713 164 K HN 0.249 nan 8.250 nan 0.000 0.442 165 L N 0.406 121.622 121.223 -0.012 0.000 2.083 165 L HA -0.148 4.193 4.340 0.002 0.000 0.209 165 L C 2.605 179.493 176.870 0.029 0.000 1.083 165 L CA 1.196 56.050 54.840 0.023 0.000 0.752 165 L CB -0.444 41.600 42.059 -0.024 0.000 0.899 165 L HN 0.298 nan 8.230 nan 0.000 0.433 166 A N -0.180 122.622 122.820 -0.030 0.000 1.873 166 A HA -0.234 4.087 4.320 0.002 0.000 0.215 166 A C 2.217 179.737 177.584 -0.108 0.000 1.186 166 A CA 1.827 53.812 52.037 -0.087 0.000 0.616 166 A CB -0.435 18.506 19.000 -0.098 0.000 0.823 166 A HN 0.361 nan 8.150 nan 0.000 0.442 167 E N 0.427 120.583 120.200 -0.073 0.000 2.072 167 E HA -0.109 4.242 4.350 0.002 0.000 0.191 167 E C 1.496 178.064 176.600 -0.054 0.000 0.985 167 E CA 1.648 58.009 56.400 -0.065 0.000 0.801 167 E CB -0.111 29.560 29.700 -0.048 0.000 0.750 167 E HN 0.586 nan 8.360 nan 0.000 0.452 168 N N -0.434 118.246 118.700 -0.033 0.000 2.282 168 N HA 0.171 4.912 4.740 0.002 0.000 0.185 168 N C 0.211 175.714 175.510 -0.010 0.000 1.099 168 N CA 0.872 53.913 53.050 -0.016 0.000 0.878 168 N CB 1.098 39.585 38.487 0.000 0.000 0.993 168 N HN 0.223 nan 8.380 nan 0.000 0.481 169 G N 0.961 109.753 108.800 -0.014 0.000 2.746 169 G HA2 -0.154 3.807 3.960 0.002 0.000 0.685 169 G HA3 -0.154 3.807 3.960 0.002 0.000 0.685 169 G C -1.205 173.761 174.900 0.110 0.000 1.350 169 G CA -0.332 44.750 45.100 -0.030 0.000 0.837 169 G HN 0.324 nan 8.290 nan 0.000 0.564 170 Y N -2.547 117.762 120.300 0.016 0.000 2.644 170 Y HA 0.869 5.420 4.550 0.001 0.000 0.338 170 Y C 0.146 176.111 175.900 0.109 0.000 1.119 170 Y CA -1.148 56.986 58.100 0.058 0.000 1.060 170 Y CB 0.857 39.345 38.460 0.046 0.000 1.294 170 Y HN 1.823 nan 8.280 nan 0.000 0.472 171 A N 2.598 125.554 122.820 0.226 0.000 2.366 171 A HA 0.535 4.856 4.320 0.002 0.000 0.272 171 A C -0.304 177.399 177.584 0.199 0.000 1.135 171 A CA -0.603 51.516 52.037 0.137 0.000 0.804 171 A CB -0.157 18.928 19.000 0.143 0.000 1.064 171 A HN 0.588 nan 8.150 nan 0.000 0.499 172 I N 2.975 123.593 120.570 0.080 0.000 2.668 172 I HA 0.009 4.180 4.170 0.002 0.000 0.285 172 I C 1.358 177.562 176.117 0.145 0.000 1.168 172 I CA 0.703 62.069 61.300 0.110 0.000 1.424 172 I CB 0.011 38.036 38.000 0.040 0.000 1.377 172 I HN 0.824 nan 8.210 nan 0.000 0.560 173 S N 5.618 121.419 115.700 0.169 0.000 2.655 173 S HA 0.121 4.592 4.470 0.002 0.000 0.265 173 S C 0.904 175.551 174.600 0.078 0.000 1.240 173 S CA -0.431 57.831 58.200 0.104 0.000 0.986 173 S CB 1.443 64.682 63.200 0.065 0.000 0.985 173 S HN 0.692 nan 8.310 nan 0.000 0.562 174 Q N 0.173 120.004 119.800 0.052 0.000 2.050 174 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 174 Q C 2.238 178.266 176.000 0.048 0.000 0.980 174 Q CA 1.436 57.267 55.803 0.046 0.000 0.840 174 Q CB -0.182 28.574 28.738 0.030 0.000 0.898 174 Q HN 0.743 nan 8.270 nan 0.000 0.424 175 R N 0.566 121.089 120.500 0.038 0.000 2.081 175 R HA -0.118 4.223 4.340 0.002 0.000 0.235 175 R C 2.070 178.410 176.300 0.067 0.000 1.131 175 R CA 2.036 58.160 56.100 0.040 0.000 0.960 175 R CB -0.318 29.993 30.300 0.019 0.000 0.856 175 R HN 0.400 nan 8.270 nan 0.000 0.436 176 Q N -0.696 119.157 119.800 0.088 0.000 2.124 176 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 176 Q C 2.047 178.111 176.000 0.108 0.000 0.977 176 Q CA 1.619 57.494 55.803 0.120 0.000 0.850 176 Q CB -0.190 28.645 28.738 0.162 0.000 0.901 176 Q HN 0.473 nan 8.270 nan 0.000 0.429 177 A N 1.260 124.139 122.820 0.098 0.000 1.940 177 A HA -0.253 4.068 4.320 0.002 0.000 0.219 177 A C 1.794 179.437 177.584 0.099 0.000 1.176 177 A CA 1.641 53.742 52.037 0.106 0.000 0.631 177 A CB -0.379 18.677 19.000 0.094 0.000 0.814 177 A HN 0.356 nan 8.150 nan 0.000 0.446 178 E N -0.667 119.579 120.200 0.077 0.000 2.047 178 E HA -0.145 4.206 4.350 0.002 0.000 0.191 178 E C 2.296 178.932 176.600 0.060 0.000 0.987 178 E CA 1.754 58.190 56.400 0.061 0.000 0.799 178 E CB -0.372 29.354 29.700 0.044 0.000 0.752 178 E HN 0.839 nan 8.360 nan 0.000 0.449 179 T N -0.307 114.286 114.554 0.065 0.000 2.867 179 T HA -0.063 4.288 4.350 0.002 0.000 0.268 179 T C 2.002 176.736 174.700 0.057 0.000 1.057 179 T CA 0.593 62.723 62.100 0.049 0.000 1.136 179 T CB -0.307 68.597 68.868 0.061 0.000 0.874 179 T HN 0.017 nan 8.240 nan 0.000 0.466 180 L N 0.686 121.983 121.223 0.124 0.000 2.056 180 L HA 0.033 4.374 4.340 0.002 0.000 0.207 180 L C 3.017 180.015 176.870 0.214 0.000 1.078 180 L CA 1.551 56.529 54.840 0.229 0.000 0.749 180 L CB -0.514 41.712 42.059 0.280 0.000 0.901 180 L HN 0.259 nan 8.230 nan 0.000 0.433 181 K N 0.576 121.072 120.400 0.160 0.000 2.063 181 K HA -0.224 4.097 4.320 0.002 0.000 0.208 181 K C 1.890 178.530 176.600 0.068 0.000 1.048 181 K CA 1.660 58.027 56.287 0.132 0.000 0.928 181 K CB 0.010 32.566 32.500 0.092 0.000 0.713 181 K HN 0.332 nan 8.250 nan 0.000 0.442 182 E N -0.527 119.685 120.200 0.021 0.000 2.204 182 E HA -0.127 4.224 4.350 0.002 0.000 0.194 182 E C 1.541 178.082 176.600 -0.099 0.000 0.989 182 E CA 0.816 57.199 56.400 -0.027 0.000 0.824 182 E CB 0.059 29.741 29.700 -0.030 0.000 0.756 182 E HN 0.421 nan 8.360 nan 0.000 0.477 183 A N 1.020 123.728 122.820 -0.187 0.000 2.218 183 A HA -0.003 4.318 4.320 0.002 0.000 0.209 183 A C 1.869 179.168 177.584 -0.474 0.000 1.168 183 A CA 0.162 51.905 52.037 -0.490 0.000 0.804 183 A CB -0.214 18.212 19.000 -0.958 0.000 0.834 183 A HN 0.063 nan 8.150 nan 0.000 0.482 184 R N 0.460 120.927 120.500 -0.054 0.000 2.112 184 R HA -0.206 4.135 4.340 0.002 0.000 0.242 184 R C 1.465 177.885 176.300 0.200 0.000 1.137 184 R CA 2.060 58.324 56.100 0.273 0.000 0.944 184 R CB -0.190 30.269 30.300 0.264 0.000 0.857 184 R HN 0.399 nan 8.270 nan 0.000 0.435 185 E N 0.219 120.448 120.200 0.049 0.000 2.204 185 E HA -0.154 4.197 4.350 0.002 0.000 0.194 185 E C 2.087 178.686 176.600 -0.002 0.000 0.989 185 E CA 1.012 57.428 56.400 0.028 0.000 0.824 185 E CB -0.071 29.625 29.700 -0.006 0.000 0.756 185 E HN 0.479 nan 8.360 nan 0.000 0.477 186 R N -0.363 120.096 120.500 -0.068 0.000 2.062 186 R HA -0.003 4.338 4.340 0.002 0.000 0.226 186 R C 2.289 178.635 176.300 0.077 0.000 1.125 186 R CA 0.801 56.870 56.100 -0.052 0.000 0.966 186 R CB -0.302 29.913 30.300 -0.141 0.000 0.861 186 R HN 0.094 nan 8.270 nan 0.000 0.433 187 F N 1.451 121.449 119.950 0.080 0.000 2.161 187 F HA -0.141 4.387 4.527 0.001 0.000 0.300 187 F C 2.141 177.996 175.800 0.092 0.000 1.089 187 F CA 0.916 58.952 58.000 0.061 0.000 1.282 187 F CB -0.745 38.159 39.000 -0.160 0.000 1.010 187 F HN -0.037 nan 8.300 nan 0.000 0.485 188 L N -0.296 121.127 121.223 0.335 0.000 2.265 188 L HA -0.223 4.118 4.340 0.002 0.000 0.215 188 L C 2.160 179.008 176.870 -0.037 0.000 1.117 188 L CA 1.150 56.110 54.840 0.199 0.000 0.782 188 L CB -0.554 41.590 42.059 0.142 0.000 0.914 188 L HN 0.130 nan 8.230 nan 0.000 0.441 189 K N -0.732 119.531 120.400 -0.228 0.000 2.283 189 K HA -0.073 4.248 4.320 0.002 0.000 0.202 189 K C -0.539 175.588 176.600 -0.788 0.000 1.048 189 K CA 0.769 56.680 56.287 -0.627 0.000 0.948 189 K CB 0.076 31.950 32.500 -1.043 0.000 0.742 189 K HN 0.160 nan 8.250 nan 0.000 0.458 190 Y N -0.209 120.179 120.300 0.146 0.000 2.338 190 Y HA 0.078 4.629 4.550 0.001 0.000 0.333 190 Y C 1.263 177.239 175.900 0.128 0.000 0.968 190 Y CA -1.198 57.001 58.100 0.166 0.000 1.123 190 Y CB 1.691 40.272 38.460 0.202 0.000 1.165 190 Y HN -0.077 nan 8.280 nan 0.000 0.452 191 S N 0.377 116.207 115.700 0.217 0.000 2.383 191 S HA -0.246 4.225 4.470 0.002 0.000 0.229 191 S C 1.967 176.624 174.600 0.094 0.000 1.030 191 S CA 1.692 59.967 58.200 0.124 0.000 1.002 191 S CB -0.691 62.564 63.200 0.092 0.000 0.829 191 S HN 0.746 nan 8.310 nan 0.000 0.467 192 S N 2.132 117.921 115.700 0.148 0.000 2.359 192 S HA -0.106 4.365 4.470 0.002 0.000 0.224 192 S C 2.041 176.653 174.600 0.020 0.000 1.035 192 S CA 1.434 59.665 58.200 0.052 0.000 1.018 192 S CB -1.192 62.146 63.200 0.230 0.000 0.876 192 S HN 0.542 nan 8.310 nan 0.000 0.448 193 S N 1.936 117.756 115.700 0.201 0.000 2.428 193 S HA 0.059 4.530 4.470 0.002 0.000 0.230 193 S C 1.822 176.400 174.600 -0.037 0.000 1.014 193 S CA 0.954 59.277 58.200 0.205 0.000 0.957 193 S CB -0.243 63.117 63.200 0.268 0.000 0.784 193 S HN 0.572 nan 8.310 nan 0.000 0.499 194 K N 1.455 121.872 120.400 0.029 0.000 2.057 194 K HA -0.088 4.233 4.320 0.002 0.000 0.207 194 K C 2.173 178.862 176.600 0.149 0.000 1.049 194 K CA 1.146 57.511 56.287 0.129 0.000 0.931 194 K CB -0.099 32.509 32.500 0.180 0.000 0.714 194 K HN 0.213 nan 8.250 nan 0.000 0.440 195 K N 0.004 120.385 120.400 -0.032 0.000 2.057 195 K HA -0.165 4.156 4.320 0.002 0.000 0.207 195 K C 1.633 178.118 176.600 -0.192 0.000 1.049 195 K CA 1.480 57.664 56.287 -0.170 0.000 0.931 195 K CB 0.001 32.229 32.500 -0.454 0.000 0.714 195 K HN 0.090 nan 8.250 nan 0.000 0.440 196 Y N -1.310 118.923 120.300 -0.111 0.000 2.397 196 Y HA 0.084 4.635 4.550 0.001 0.000 0.292 196 Y C 1.229 176.796 175.900 -0.554 0.000 1.115 196 Y CA 0.473 58.350 58.100 -0.371 0.000 1.208 196 Y CB 0.170 38.276 38.460 -0.591 0.000 1.046 196 Y HN -0.013 nan 8.280 nan 0.000 0.552 197 F N -2.149 117.728 119.950 -0.122 0.000 2.678 197 F HA 0.278 4.806 4.527 0.001 0.000 0.305 197 F C -0.420 175.240 175.800 -0.233 0.000 1.090 197 F CA -0.511 57.241 58.000 -0.414 0.000 1.272 197 F CB 0.125 38.379 39.000 -1.245 0.000 1.060 197 F HN -0.273 nan 8.300 nan 0.000 0.576 198 F N 0.271 120.363 119.950 0.237 0.000 2.579 198 F HA 0.492 5.020 4.527 0.001 0.000 0.324 198 F C 0.387 176.165 175.800 -0.037 0.000 1.058 198 F CA -2.065 56.010 58.000 0.125 0.000 0.944 198 F CB 1.037 40.125 39.000 0.147 0.000 1.245 198 F HN -0.365 nan 8.300 nan 0.000 0.477 199 K N 0.344 120.658 120.400 -0.142 0.000 2.107 199 K HA 0.227 4.548 4.320 0.002 0.000 0.251 199 K C -0.144 176.403 176.600 -0.090 0.000 1.012 199 K CA -0.995 55.150 56.287 -0.236 0.000 0.920 199 K CB 0.780 33.028 32.500 -0.420 0.000 1.033 199 K HN 0.477 nan 8.250 nan 0.000 0.478 200 K N 0.482 120.827 120.400 -0.092 0.000 2.530 200 K HA -0.148 4.173 4.320 0.002 0.000 0.280 200 K C 0.535 177.033 176.600 -0.170 0.000 1.004 200 K CA 1.375 57.591 56.287 -0.118 0.000 1.071 200 K CB -0.187 32.261 32.500 -0.088 0.000 0.876 200 K HN 0.843 nan 8.250 nan 0.000 0.487 201 G N 3.982 112.614 108.800 -0.280 0.000 2.141 201 G HA2 -0.221 3.740 3.960 0.002 0.000 0.231 201 G HA3 -0.221 3.740 3.960 0.002 0.000 0.231 201 G C -0.211 174.509 174.900 -0.299 0.000 0.984 201 G CA 0.102 45.027 45.100 -0.292 0.000 0.660 201 G HN 0.999 nan 8.290 nan 0.000 0.525 202 H N -1.667 117.350 119.070 -0.090 0.000 2.770 202 H HA -0.148 4.409 4.556 0.001 0.000 0.309 202 H C 0.778 175.773 175.328 -0.554 0.000 1.206 202 H CA 1.388 57.280 56.048 -0.260 0.000 1.147 202 H CB -1.878 27.728 29.762 -0.260 0.000 1.422 202 H HN 0.652 nan 8.280 nan 0.000 0.420 203 L N 1.349 122.434 121.223 -0.230 0.000 2.334 203 L HA 0.213 4.554 4.340 0.002 0.000 0.277 203 L C 0.940 177.745 176.870 -0.109 0.000 1.075 203 L CA -0.515 54.199 54.840 -0.209 0.000 0.804 203 L CB 0.894 42.860 42.059 -0.154 0.000 1.174 203 L HN 0.038 nan 8.230 nan 0.000 0.438 204 D N 1.474 121.851 120.400 -0.038 0.000 2.455 204 D HA 0.008 4.649 4.640 0.002 0.000 0.241 204 D C -0.366 175.972 176.300 0.064 0.000 1.138 204 D CA 0.351 54.452 54.000 0.168 0.000 0.877 204 D CB 0.496 41.385 40.800 0.147 0.000 1.187 204 D HN 0.189 nan 8.370 nan 0.000 0.451 205 Y N 1.276 121.658 120.300 0.136 0.000 2.597 205 Y HA -0.024 4.527 4.550 0.001 0.000 0.336 205 Y C 1.297 177.222 175.900 0.042 0.000 1.216 205 Y CA 0.433 58.558 58.100 0.041 0.000 1.463 205 Y CB 0.537 38.954 38.460 -0.072 0.000 1.303 205 Y HN 0.083 nan 8.280 nan 0.000 0.576 206 Q N 1.628 121.535 119.800 0.178 0.000 2.297 206 Q HA 0.189 4.530 4.340 0.002 0.000 0.268 206 Q C -0.627 175.446 176.000 0.122 0.000 1.045 206 Q CA -1.066 54.808 55.803 0.118 0.000 0.861 206 Q CB 1.517 30.296 28.738 0.069 0.000 1.344 206 Q HN 0.685 nan 8.270 nan 0.000 0.452 207 E N -0.270 119.986 120.200 0.092 0.000 2.529 207 E HA 0.108 4.459 4.350 0.002 0.000 0.259 207 E C 0.487 177.136 176.600 0.082 0.000 0.966 207 E CA 1.190 57.640 56.400 0.083 0.000 0.937 207 E CB -0.022 29.716 29.700 0.064 0.000 0.923 207 E HN 0.785 nan 8.360 nan 0.000 0.468 208 G N 3.938 112.791 108.800 0.087 0.000 2.217 208 G HA2 -0.237 3.724 3.960 0.002 0.000 0.246 208 G HA3 -0.237 3.724 3.960 0.002 0.000 0.246 208 G C -0.110 174.844 174.900 0.090 0.000 0.990 208 G CA 0.157 45.306 45.100 0.082 0.000 0.627 208 G HN 0.658 nan 8.290 nan 0.000 0.522 209 D N 0.142 120.613 120.400 0.117 0.000 2.399 209 D HA 0.410 5.051 4.640 0.002 0.000 0.241 209 D C 0.524 176.902 176.300 0.129 0.000 1.133 209 D CA -0.206 53.889 54.000 0.158 0.000 0.890 209 D CB 1.186 42.163 40.800 0.295 0.000 1.201 209 D HN 0.248 nan 8.370 nan 0.000 0.432 210 L N 3.205 124.505 121.223 0.128 0.000 2.281 210 L HA 0.265 4.606 4.340 0.002 0.000 0.285 210 L C -1.042 175.882 176.870 0.089 0.000 1.074 210 L CA -0.349 54.528 54.840 0.063 0.000 0.817 210 L CB 0.204 42.295 42.059 0.053 0.000 1.168 210 L HN 0.139 nan 8.230 nan 0.000 0.434 211 F N 6.424 126.154 119.950 -0.367 0.000 2.385 211 F HA 0.561 5.089 4.527 0.002 0.000 0.360 211 F C -0.729 174.835 175.800 -0.395 0.000 1.122 211 F CA -0.843 56.828 58.000 -0.549 0.000 1.090 211 F CB 0.973 39.409 39.000 -0.941 0.000 1.150 211 F HN 0.155 nan 8.300 nan 0.000 0.472 212 V N 6.480 126.126 119.914 -0.448 0.000 2.459 212 V HA 0.393 4.514 4.120 0.002 0.000 0.295 212 V C -0.636 175.125 176.094 -0.557 0.000 1.029 212 V CA -0.667 61.392 62.300 -0.401 0.000 0.874 212 V CB 1.804 33.539 31.823 -0.146 0.000 0.985 212 V HN 0.631 nan 8.190 nan 0.000 0.438 213 Q N 3.649 123.157 119.800 -0.487 0.000 2.907 213 Q HA 0.324 4.665 4.340 0.002 0.000 0.262 213 Q C 0.430 176.281 176.000 -0.249 0.000 0.997 213 Q CA -0.585 54.949 55.803 -0.450 0.000 0.797 213 Q CB 1.279 29.678 28.738 -0.565 0.000 1.228 213 Q HN 0.529 nan 8.270 nan 0.000 0.466 214 K N 0.575 120.882 120.400 -0.155 0.000 2.057 214 K HA -0.127 4.194 4.320 0.002 0.000 0.206 214 K C 0.806 177.357 176.600 -0.082 0.000 1.050 214 K CA 1.285 57.517 56.287 -0.092 0.000 0.935 214 K CB 0.229 32.702 32.500 -0.044 0.000 0.715 214 K HN 0.416 nan 8.250 nan 0.000 0.439 215 D N 1.036 121.394 120.400 -0.070 0.000 2.144 215 D HA -0.130 4.511 4.640 0.002 0.000 0.199 215 D C 1.875 178.084 176.300 -0.151 0.000 0.984 215 D CA 0.491 54.448 54.000 -0.072 0.000 0.834 215 D CB -0.182 40.626 40.800 0.014 0.000 0.955 215 D HN -0.010 nan 8.370 nan 0.000 0.465 216 L N 0.814 121.896 121.223 -0.236 0.000 2.046 216 L HA -0.054 4.287 4.340 0.002 0.000 0.208 216 L C 2.073 178.873 176.870 -0.117 0.000 1.077 216 L CA 1.645 56.371 54.840 -0.190 0.000 0.747 216 L CB -0.785 41.140 42.059 -0.223 0.000 0.896 216 L HN -0.020 nan 8.230 nan 0.000 0.432 217 A N -0.746 122.004 122.820 -0.116 0.000 1.933 217 A HA -0.234 4.087 4.320 0.002 0.000 0.218 217 A C 2.329 179.870 177.584 -0.071 0.000 1.175 217 A CA 1.871 53.855 52.037 -0.088 0.000 0.628 217 A CB -0.504 18.445 19.000 -0.084 0.000 0.814 217 A HN 0.500 nan 8.150 nan 0.000 0.444 218 K N -0.906 119.455 120.400 -0.064 0.000 2.032 218 K HA -0.131 4.190 4.320 0.002 0.000 0.209 218 K C 2.139 178.713 176.600 -0.043 0.000 1.048 218 K CA 1.905 58.163 56.287 -0.047 0.000 0.927 218 K CB -0.483 31.996 32.500 -0.035 0.000 0.712 218 K HN 0.503 nan 8.250 nan 0.000 0.441 219 T N 2.039 116.567 114.554 -0.043 0.000 2.746 219 T HA -0.092 4.259 4.350 0.002 0.000 0.267 219 T C 1.898 176.592 174.700 -0.010 0.000 1.039 219 T CA 1.039 63.130 62.100 -0.015 0.000 1.142 219 T CB -0.174 68.697 68.868 0.004 0.000 0.866 219 T HN 0.112 nan 8.240 nan 0.000 0.444 220 L N 1.110 122.308 121.223 -0.043 0.000 2.131 220 L HA -0.079 4.262 4.340 0.002 0.000 0.210 220 L C 2.626 179.425 176.870 -0.117 0.000 1.092 220 L CA 0.880 55.663 54.840 -0.094 0.000 0.759 220 L CB -0.577 41.416 42.059 -0.112 0.000 0.903 220 L HN 0.247 nan 8.230 nan 0.000 0.435 221 N N -0.384 118.267 118.700 -0.083 0.000 2.188 221 N HA -0.164 4.577 4.740 0.002 0.000 0.184 221 N C 1.883 177.358 175.510 -0.058 0.000 1.018 221 N CA 0.964 53.969 53.050 -0.074 0.000 0.858 221 N CB -0.039 38.414 38.487 -0.057 0.000 0.989 221 N HN 0.408 nan 8.380 nan 0.000 0.426 222 Q N 0.748 120.524 119.800 -0.039 0.000 2.124 222 Q HA -0.042 4.299 4.340 0.002 0.000 0.202 222 Q C 2.246 178.237 176.000 -0.015 0.000 0.977 222 Q CA 0.809 56.600 55.803 -0.019 0.000 0.850 222 Q CB -0.202 28.533 28.738 -0.006 0.000 0.901 222 Q HN 0.483 nan 8.270 nan 0.000 0.429 223 I N 0.749 121.300 120.570 -0.031 0.000 2.252 223 I HA -0.248 3.923 4.170 0.002 0.000 0.245 223 I C 2.586 178.641 176.117 -0.102 0.000 1.102 223 I CA 0.969 62.240 61.300 -0.048 0.000 1.385 223 I CB -0.273 37.677 38.000 -0.083 0.000 1.064 223 I HN 0.145 nan 8.210 nan 0.000 0.414 224 K N 0.713 121.028 120.400 -0.141 0.000 2.032 224 K HA -0.198 4.123 4.320 0.002 0.000 0.209 224 K C 2.011 178.568 176.600 -0.071 0.000 1.048 224 K CA 2.086 58.295 56.287 -0.131 0.000 0.927 224 K CB -0.099 32.324 32.500 -0.129 0.000 0.712 224 K HN 0.215 nan 8.250 nan 0.000 0.441 225 T N 0.716 115.241 114.554 -0.050 0.000 2.896 225 T HA 0.045 4.396 4.350 0.002 0.000 0.263 225 T C 1.472 176.164 174.700 -0.012 0.000 1.050 225 T CA 0.945 63.029 62.100 -0.028 0.000 1.140 225 T CB 0.151 69.005 68.868 -0.024 0.000 0.877 225 T HN 0.181 nan 8.240 nan 0.000 0.457 226 L N -0.377 120.845 121.223 -0.003 0.000 2.858 226 L HA 0.406 4.747 4.340 0.002 0.000 0.251 226 L C 1.343 178.235 176.870 0.037 0.000 1.149 226 L CA -0.225 54.626 54.840 0.019 0.000 0.955 226 L CB 0.069 42.145 42.059 0.029 0.000 1.289 226 L HN 0.417 nan 8.230 nan 0.000 0.542 227 G N 0.801 109.617 108.800 0.027 0.000 2.593 227 G HA2 -0.304 3.657 3.960 0.002 0.000 0.237 227 G HA3 -0.304 3.657 3.960 0.002 0.000 0.237 227 G C 0.783 175.747 174.900 0.107 0.000 1.312 227 G CA 0.079 45.210 45.100 0.052 0.000 0.896 227 G HN 0.174 nan 8.290 nan 0.000 0.574 228 A N 0.135 123.049 122.820 0.156 0.000 1.978 228 A HA -0.038 4.283 4.320 0.002 0.000 0.220 228 A C 2.264 180.067 177.584 0.365 0.000 1.170 228 A CA 2.834 55.040 52.037 0.283 0.000 0.636 228 A CB -0.629 18.544 19.000 0.289 0.000 0.810 228 A HN 1.520 nan 8.150 nan 0.000 0.448 229 K N -0.626 119.917 120.400 0.239 0.000 2.360 229 K HA -0.019 4.302 4.320 0.002 0.000 0.201 229 K C 1.641 178.338 176.600 0.161 0.000 1.046 229 K CA 1.241 57.656 56.287 0.213 0.000 0.945 229 K CB -0.661 31.919 32.500 0.133 0.000 0.750 229 K HN 0.263 nan 8.250 nan 0.000 0.464 230 G N 0.394 109.275 108.800 0.135 0.000 2.509 230 G HA2 -0.190 3.771 3.960 0.002 0.000 0.218 230 G HA3 -0.190 3.771 3.960 0.002 0.000 0.218 230 G C 1.021 175.977 174.900 0.094 0.000 1.124 230 G CA 0.203 45.355 45.100 0.086 0.000 0.776 230 G HN 0.421 nan 8.290 nan 0.000 0.547 231 F N -0.894 119.022 119.950 -0.055 0.000 2.453 231 F HA 0.327 4.855 4.527 0.002 0.000 0.284 231 F C 1.884 177.520 175.800 -0.273 0.000 1.065 231 F CA 0.133 57.998 58.000 -0.225 0.000 1.411 231 F CB 0.471 39.227 39.000 -0.407 0.000 1.131 231 F HN 0.086 nan 8.300 nan 0.000 0.582 232 Y N 0.588 121.005 120.300 0.194 0.000 2.482 232 Y HA 0.262 4.813 4.550 0.002 0.000 0.270 232 Y C 0.585 176.504 175.900 0.032 0.000 1.152 232 Y CA 0.146 58.318 58.100 0.121 0.000 1.292 232 Y CB -0.080 38.512 38.460 0.220 0.000 1.070 232 Y HN 0.071 nan 8.280 nan 0.000 0.528 233 Q N -1.829 118.045 119.800 0.123 0.000 2.882 233 Q HA 0.535 4.876 4.340 0.002 0.000 0.315 233 Q C 0.443 176.450 176.000 0.013 0.000 1.004 233 Q CA -0.532 55.313 55.803 0.069 0.000 0.777 233 Q CB 2.223 31.016 28.738 0.092 0.000 1.506 233 Q HN 0.219 nan 8.270 nan 0.000 0.489 234 G N 0.880 109.687 108.800 0.011 0.000 2.564 234 G HA2 -0.412 3.549 3.960 0.002 0.000 0.273 234 G HA3 -0.412 3.549 3.960 0.002 0.000 0.273 234 G C 0.531 175.416 174.900 -0.025 0.000 1.242 234 G CA 0.915 46.014 45.100 -0.003 0.000 0.951 234 G HN 0.644 nan 8.290 nan 0.000 0.564 235 Q N -0.514 119.269 119.800 -0.028 0.000 2.124 235 Q HA 0.054 4.395 4.340 0.002 0.000 0.202 235 Q C 2.726 178.687 176.000 -0.066 0.000 0.977 235 Q CA 3.017 58.798 55.803 -0.036 0.000 0.850 235 Q CB -0.366 28.357 28.738 -0.025 0.000 0.901 235 Q HN 0.808 nan 8.270 nan 0.000 0.429 236 V N 0.633 120.488 119.914 -0.099 0.000 2.358 236 V HA -0.200 3.921 4.120 0.002 0.000 0.246 236 V C 2.300 178.253 176.094 -0.235 0.000 1.047 236 V CA 1.596 63.788 62.300 -0.178 0.000 1.035 236 V CB -1.232 30.448 31.823 -0.239 0.000 0.658 236 V HN 0.525 nan 8.190 nan 0.000 0.452 237 A N 0.264 122.961 122.820 -0.206 0.000 1.908 237 A HA -0.291 4.030 4.320 0.002 0.000 0.218 237 A C 2.184 179.710 177.584 -0.096 0.000 1.181 237 A CA 2.210 54.148 52.037 -0.165 0.000 0.627 237 A CB -0.540 18.413 19.000 -0.078 0.000 0.818 237 A HN 0.606 nan 8.150 nan 0.000 0.445 238 E N 0.352 120.513 120.200 -0.065 0.000 2.038 238 E HA -0.188 4.163 4.350 0.002 0.000 0.195 238 E C 1.798 178.375 176.600 -0.039 0.000 1.000 238 E CA 1.718 58.094 56.400 -0.039 0.000 0.803 238 E CB -0.502 29.182 29.700 -0.026 0.000 0.750 238 E HN 0.589 nan 8.360 nan 0.000 0.448 239 L N 0.054 121.246 121.223 -0.050 0.000 2.046 239 L HA -0.162 4.179 4.340 0.002 0.000 0.208 239 L C 2.621 179.477 176.870 -0.024 0.000 1.077 239 L CA 1.192 56.015 54.840 -0.029 0.000 0.747 239 L CB -0.472 41.570 42.059 -0.028 0.000 0.896 239 L HN 0.234 nan 8.230 nan 0.000 0.432 240 I N -0.170 120.355 120.570 -0.075 0.000 2.099 240 I HA -0.332 3.839 4.170 0.002 0.000 0.239 240 I C 2.697 178.810 176.117 -0.006 0.000 1.066 240 I CA 1.712 62.978 61.300 -0.057 0.000 1.324 240 I CB -0.343 37.562 38.000 -0.158 0.000 1.037 240 I HN 0.335 nan 8.210 nan 0.000 0.401 241 E N 1.131 121.318 120.200 -0.021 0.000 2.077 241 E HA -0.279 4.072 4.350 0.002 0.000 0.193 241 E C 2.071 178.669 176.600 -0.003 0.000 0.989 241 E CA 1.479 57.878 56.400 -0.002 0.000 0.800 241 E CB 0.146 29.843 29.700 -0.005 0.000 0.746 241 E HN 0.192 nan 8.360 nan 0.000 0.452 242 K N 0.735 121.131 120.400 -0.008 0.000 2.103 242 K HA -0.079 4.242 4.320 0.002 0.000 0.204 242 K C 1.683 178.270 176.600 -0.023 0.000 1.052 242 K CA 1.306 57.586 56.287 -0.013 0.000 0.945 242 K CB -0.254 32.241 32.500 -0.009 0.000 0.722 242 K HN 0.125 nan 8.250 nan 0.000 0.443 243 D N -0.422 119.978 120.400 0.000 0.000 2.144 243 D HA -0.085 4.556 4.640 0.002 0.000 0.200 243 D C 1.658 177.880 176.300 -0.131 0.000 0.978 243 D CA 0.888 54.882 54.000 -0.010 0.000 0.833 243 D CB 0.168 41.047 40.800 0.132 0.000 0.961 243 D HN 0.004 nan 8.370 nan 0.000 0.470 244 M N 0.217 119.803 119.600 -0.023 0.000 2.086 244 M HA -0.140 4.341 4.480 0.002 0.000 0.261 244 M C 2.193 178.426 176.300 -0.111 0.000 1.067 244 M CA 1.204 56.484 55.300 -0.033 0.000 1.116 244 M CB -0.744 31.893 32.600 0.062 0.000 1.348 244 M HN 0.057 nan 8.290 nan 0.000 0.407 245 K N 0.507 120.865 120.400 -0.070 0.000 2.057 245 K HA -0.199 4.122 4.320 0.002 0.000 0.207 245 K C 2.072 178.616 176.600 -0.093 0.000 1.049 245 K CA 1.380 57.630 56.287 -0.062 0.000 0.931 245 K CB -0.124 32.355 32.500 -0.035 0.000 0.714 245 K HN 0.169 nan 8.250 nan 0.000 0.440 246 K N 0.264 120.592 120.400 -0.119 0.000 2.152 246 K HA -0.121 4.200 4.320 0.002 0.000 0.206 246 K C 0.825 177.320 176.600 -0.175 0.000 1.048 246 K CA 1.377 57.590 56.287 -0.123 0.000 0.933 246 K CB 0.071 32.502 32.500 -0.114 0.000 0.721 246 K HN 0.220 nan 8.250 nan 0.000 0.447 247 N N -0.774 117.734 118.700 -0.320 0.000 2.204 247 N HA 0.058 4.799 4.740 0.002 0.000 0.219 247 N C 0.128 175.515 175.510 -0.204 0.000 1.151 247 N CA 0.739 53.556 53.050 -0.388 0.000 0.867 247 N CB 1.523 39.363 38.487 -1.077 0.000 1.043 247 N HN 0.375 nan 8.380 nan 0.000 0.516 248 G N 0.603 109.332 108.800 -0.119 0.000 2.137 248 G HA2 -0.212 3.749 3.960 0.002 0.000 0.237 248 G HA3 -0.212 3.749 3.960 0.002 0.000 0.237 248 G C 0.432 175.341 174.900 0.016 0.000 1.002 248 G CA 0.091 45.175 45.100 -0.027 0.000 0.702 248 G HN 0.518 nan 8.290 nan 0.000 0.515 249 G N -0.683 108.121 108.800 0.006 0.000 2.522 249 G HA2 0.733 4.694 3.960 0.002 0.000 0.304 249 G HA3 0.733 4.694 3.960 0.002 0.000 0.304 249 G C 0.995 175.922 174.900 0.045 0.000 1.210 249 G CA -0.355 44.798 45.100 0.088 0.000 0.960 249 G HN 1.171 nan 8.290 nan 0.000 0.497 250 I N -2.501 118.104 120.570 0.057 0.000 4.338 250 I HA 0.447 4.618 4.170 0.002 0.000 0.329 250 I C -0.010 176.134 176.117 0.044 0.000 1.378 250 I CA -0.368 60.951 61.300 0.033 0.000 1.170 250 I CB 0.249 38.256 38.000 0.012 0.000 1.206 250 I HN 0.095 nan 8.210 nan 0.000 0.432 251 I N 3.742 124.351 120.570 0.064 0.000 2.533 251 I HA 0.159 4.330 4.170 0.002 0.000 0.284 251 I C 0.758 176.906 176.117 0.053 0.000 1.109 251 I CA 0.382 61.724 61.300 0.069 0.000 1.412 251 I CB 1.054 39.104 38.000 0.083 0.000 1.396 251 I HN 0.364 nan 8.210 nan 0.000 0.543 252 T N 1.674 116.261 114.554 0.054 0.000 2.910 252 T HA 0.382 4.733 4.350 0.002 0.000 0.287 252 T C 0.787 175.516 174.700 0.049 0.000 1.050 252 T CA -0.994 61.130 62.100 0.041 0.000 1.011 252 T CB 1.766 70.656 68.868 0.037 0.000 1.195 252 T HN 0.477 nan 8.240 nan 0.000 0.540 253 K N 0.147 120.569 120.400 0.037 0.000 2.103 253 K HA -0.171 4.150 4.320 0.002 0.000 0.207 253 K C 2.150 178.791 176.600 0.068 0.000 1.048 253 K CA 1.767 58.081 56.287 0.045 0.000 0.930 253 K CB -0.136 32.382 32.500 0.030 0.000 0.716 253 K HN 0.788 nan 8.250 nan 0.000 0.444 254 E N 1.078 121.313 120.200 0.059 0.000 2.077 254 E HA -0.216 4.135 4.350 0.002 0.000 0.193 254 E C 1.419 178.070 176.600 0.085 0.000 0.989 254 E CA 1.281 57.718 56.400 0.063 0.000 0.800 254 E CB 0.137 29.866 29.700 0.047 0.000 0.746 254 E HN 0.213 nan 8.360 nan 0.000 0.452 255 D N 0.521 120.979 120.400 0.096 0.000 2.104 255 D HA -0.181 4.460 4.640 0.002 0.000 0.194 255 D C 2.170 178.588 176.300 0.197 0.000 0.994 255 D CA 1.025 55.105 54.000 0.132 0.000 0.830 255 D CB -0.172 40.705 40.800 0.129 0.000 0.959 255 D HN 0.277 nan 8.370 nan 0.000 0.452 256 L N 0.719 122.066 121.223 0.208 0.000 2.056 256 L HA -0.111 4.230 4.340 0.002 0.000 0.207 256 L C 2.562 179.621 176.870 0.314 0.000 1.078 256 L CA 1.075 56.124 54.840 0.348 0.000 0.749 256 L CB -0.355 41.859 42.059 0.259 0.000 0.901 256 L HN -0.048 nan 8.230 nan 0.000 0.433 257 A N -0.344 122.588 122.820 0.186 0.000 2.067 257 A HA -0.132 4.189 4.320 0.002 0.000 0.219 257 A C 2.289 179.917 177.584 0.074 0.000 1.158 257 A CA 1.606 53.719 52.037 0.126 0.000 0.661 257 A CB -0.428 18.626 19.000 0.090 0.000 0.801 257 A HN 0.500 nan 8.150 nan 0.000 0.452 258 S N -2.309 113.440 115.700 0.081 0.000 2.557 258 S HA 0.180 4.651 4.470 0.002 0.000 0.223 258 S C 0.257 174.849 174.600 -0.013 0.000 0.969 258 S CA -0.560 57.658 58.200 0.029 0.000 0.927 258 S CB -0.641 62.580 63.200 0.034 0.000 0.806 258 S HN 0.414 nan 8.310 nan 0.000 0.489 259 Y N 4.859 125.128 120.300 -0.051 0.000 2.620 259 Y HA 0.296 4.847 4.550 0.002 0.000 0.330 259 Y C -0.156 175.648 175.900 -0.161 0.000 1.186 259 Y CA -0.162 57.878 58.100 -0.099 0.000 1.467 259 Y CB 0.328 38.702 38.460 -0.144 0.000 1.262 259 Y HN 0.438 nan 8.280 nan 0.000 0.550 260 N N 5.725 123.765 118.700 -1.100 0.000 2.352 260 N HA 0.367 5.108 4.740 0.002 0.000 0.291 260 N C -1.013 174.095 175.510 -0.669 0.000 1.040 260 N CA -0.665 52.016 53.050 -0.615 0.000 0.864 260 N CB 1.293 39.590 38.487 -0.318 0.000 1.440 260 N HN 0.494 nan 8.380 nan 0.000 0.483 261 V N -0.333 119.437 119.914 -0.240 0.000 3.185 261 V HA 0.470 4.591 4.120 0.002 0.000 0.305 261 V C 0.080 176.075 176.094 -0.166 0.000 1.090 261 V CA -0.216 62.008 62.300 -0.126 0.000 1.107 261 V CB 0.200 31.939 31.823 -0.140 0.000 1.061 261 V HN 0.626 nan 8.190 nan 0.000 0.480 262 K N 2.520 122.829 120.400 -0.153 0.000 2.507 262 K HA 0.375 4.696 4.320 0.002 0.000 0.252 262 K C -1.683 174.856 176.600 -0.102 0.000 0.943 262 K CA -0.203 56.039 56.287 -0.075 0.000 0.808 262 K CB 1.900 34.400 32.500 -0.000 0.000 1.142 262 K HN 0.821 nan 8.250 nan 0.000 0.426 263 W N 3.723 125.074 121.300 0.085 0.000 2.388 263 W HA 0.251 4.912 4.660 0.002 0.000 0.308 263 W C 0.492 177.059 176.519 0.080 0.000 1.263 263 W CA -0.420 56.986 57.345 0.101 0.000 1.286 263 W CB 0.666 30.180 29.460 0.090 0.000 1.294 263 W HN 0.250 nan 8.180 nan 0.000 0.493 264 R N 2.311 122.983 120.500 0.286 0.000 2.854 264 R HA 0.434 4.775 4.340 0.002 0.000 0.271 264 R C -0.385 176.012 176.300 0.161 0.000 0.996 264 R CA -1.438 54.767 56.100 0.176 0.000 0.961 264 R CB 1.803 32.168 30.300 0.108 0.000 1.182 264 R HN 0.282 nan 8.270 nan 0.000 0.479 265 K N 2.257 122.719 120.400 0.104 0.000 2.412 265 K HA 0.132 4.453 4.320 0.002 0.000 0.281 265 K C -2.178 174.452 176.600 0.051 0.000 1.027 265 K CA -1.269 55.063 56.287 0.075 0.000 0.989 265 K CB 0.227 32.755 32.500 0.047 0.000 0.935 265 K HN 0.233 nan 8.250 nan 0.000 0.475 266 P HA -0.025 nan 4.420 nan 0.000 0.272 266 P C -0.596 176.700 177.300 -0.006 0.000 1.240 266 P CA -0.532 62.578 63.100 0.016 0.000 0.791 266 P CB 0.556 32.276 31.700 0.033 0.000 0.978 267 V N 2.382 122.274 119.914 -0.036 0.000 2.498 267 V HA 0.267 4.388 4.120 0.002 0.000 0.279 267 V C -0.482 175.598 176.094 -0.023 0.000 1.048 267 V CA -0.157 62.118 62.300 -0.041 0.000 0.967 267 V CB 0.797 32.574 31.823 -0.077 0.000 0.988 267 V HN 0.162 nan 8.190 nan 0.000 0.473 268 V N 6.192 126.100 119.914 -0.011 0.000 2.735 268 V HA 0.974 5.095 4.120 0.002 0.000 0.310 268 V C 0.507 176.605 176.094 0.007 0.000 1.061 268 V CA 0.331 62.634 62.300 0.004 0.000 0.913 268 V CB 1.545 33.378 31.823 0.016 0.000 1.005 268 V HN 1.148 nan 8.190 nan 0.000 0.428 269 G N 1.962 110.773 108.800 0.019 0.000 2.749 269 G HA2 0.790 4.751 3.960 0.002 0.000 0.300 269 G HA3 0.790 4.751 3.960 0.002 0.000 0.300 269 G C -1.022 173.913 174.900 0.057 0.000 1.352 269 G CA -0.021 45.098 45.100 0.032 0.000 0.789 269 G HN 1.032 nan 8.290 nan 0.000 0.509 270 S N -1.694 114.055 115.700 0.081 0.000 2.569 270 S HA 0.740 5.211 4.470 0.002 0.000 0.280 270 S C -1.832 172.890 174.600 0.204 0.000 1.111 270 S CA -0.765 57.504 58.200 0.116 0.000 0.887 270 S CB 2.283 65.523 63.200 0.068 0.000 1.095 270 S HN 1.373 nan 8.310 nan 0.000 0.476 271 Y N 1.867 122.209 120.300 0.070 0.000 2.301 271 Y HA 0.445 4.996 4.550 0.001 0.000 0.325 271 Y C 0.137 176.121 175.900 0.140 0.000 1.103 271 Y CA -0.595 57.547 58.100 0.069 0.000 1.182 271 Y CB 1.002 39.489 38.460 0.045 0.000 1.139 271 Y HN 0.998 nan 8.280 nan 0.000 0.443 272 R N 3.917 124.286 120.500 -0.218 0.000 3.416 272 R HA -0.231 4.110 4.340 0.002 0.000 0.263 272 R C 0.972 177.263 176.300 -0.016 0.000 1.053 272 R CA 1.184 57.178 56.100 -0.178 0.000 0.705 272 R CB -1.851 28.256 30.300 -0.322 0.000 1.124 272 R HN 1.523 nan 8.270 nan 0.000 0.444 273 G N -1.884 106.892 108.800 -0.040 0.000 2.175 273 G HA2 -0.357 3.604 3.960 0.002 0.000 0.244 273 G HA3 -0.357 3.604 3.960 0.002 0.000 0.244 273 G C -0.119 174.640 174.900 -0.234 0.000 0.982 273 G CA 0.373 45.383 45.100 -0.150 0.000 0.641 273 G HN 0.388 nan 8.290 nan 0.000 0.527 274 Y N 0.371 120.675 120.300 0.005 0.000 2.387 274 Y HA 0.624 5.175 4.550 0.002 0.000 0.330 274 Y C 0.679 176.599 175.900 0.034 0.000 1.133 274 Y CA -0.652 57.463 58.100 0.024 0.000 1.152 274 Y CB 1.335 39.828 38.460 0.055 0.000 1.215 274 Y HN 0.085 nan 8.280 nan 0.000 0.466 275 K N 3.625 124.120 120.400 0.158 0.000 2.183 275 K HA 0.447 4.768 4.320 0.002 0.000 0.274 275 K C -1.367 175.286 176.600 0.088 0.000 1.009 275 K CA -0.463 55.880 56.287 0.093 0.000 0.888 275 K CB 0.496 33.023 32.500 0.045 0.000 1.078 275 K HN 0.544 nan 8.250 nan 0.000 0.459 276 I N 6.199 126.810 120.570 0.069 0.000 2.339 276 I HA 0.305 4.476 4.170 0.002 0.000 0.290 276 I C -0.236 175.893 176.117 0.019 0.000 0.994 276 I CA -0.790 60.532 61.300 0.038 0.000 1.191 276 I CB 1.132 39.146 38.000 0.025 0.000 1.343 276 I HN 0.525 nan 8.210 nan 0.000 0.458 277 I N 4.778 125.354 120.570 0.011 0.000 2.410 277 I HA 0.457 4.628 4.170 0.002 0.000 0.286 277 I C 0.238 176.354 176.117 -0.002 0.000 1.009 277 I CA -0.098 61.210 61.300 0.014 0.000 1.111 277 I CB 1.451 39.474 38.000 0.037 0.000 1.262 277 I HN 0.557 nan 8.210 nan 0.000 0.443 278 S N 5.428 121.115 115.700 -0.021 0.000 2.794 278 S HA 0.655 5.126 4.470 0.002 0.000 0.299 278 S C -0.875 173.677 174.600 -0.081 0.000 1.179 278 S CA -0.565 57.606 58.200 -0.048 0.000 0.838 278 S CB 1.804 64.966 63.200 -0.063 0.000 1.206 278 S HN 0.488 nan 8.310 nan 0.000 0.523 279 M N 2.924 122.438 119.600 -0.144 0.000 2.185 279 M HA 0.459 4.940 4.480 0.002 0.000 0.357 279 M C 0.003 176.143 176.300 -0.267 0.000 1.260 279 M CA -0.033 55.120 55.300 -0.246 0.000 1.124 279 M CB 0.701 33.027 32.600 -0.455 0.000 1.600 279 M HN 0.631 nan 8.290 nan 0.000 0.467 280 S N 4.868 120.433 115.700 -0.225 0.000 2.686 280 S HA 0.723 5.194 4.470 0.002 0.000 0.270 280 S C -2.649 171.824 174.600 -0.212 0.000 1.194 280 S CA -1.357 56.738 58.200 -0.175 0.000 0.990 280 S CB -0.082 63.064 63.200 -0.091 0.000 1.029 280 S HN 0.570 nan 8.310 nan 0.000 0.560 281 P HA 0.120 nan 4.420 nan 0.000 0.264 281 P C -1.895 175.382 177.300 -0.039 0.000 1.183 281 P CA -0.827 62.221 63.100 -0.087 0.000 0.763 281 P CB -0.026 31.654 31.700 -0.033 0.000 0.807 282 P HA 0.030 nan 4.420 nan 0.000 0.255 282 P C 0.061 177.348 177.300 -0.022 0.000 1.301 282 P CA 0.483 63.613 63.100 0.051 0.000 0.817 282 P CB 0.421 32.216 31.700 0.158 0.000 1.259 283 S N 0.407 115.929 115.700 -0.297 0.000 2.585 283 S HA 0.290 4.761 4.470 0.002 0.000 0.277 283 S C 1.399 175.871 174.600 -0.213 0.000 1.241 283 S CA -0.249 57.753 58.200 -0.329 0.000 1.041 283 S CB 0.699 63.481 63.200 -0.697 0.000 0.987 283 S HN 0.143 nan 8.310 nan 0.000 0.512 284 S N 3.101 118.724 115.700 -0.128 0.000 2.558 284 S HA 0.142 4.613 4.470 0.002 0.000 0.217 284 S C 1.775 176.272 174.600 -0.171 0.000 0.975 284 S CA 0.397 58.515 58.200 -0.137 0.000 0.912 284 S CB -0.369 62.858 63.200 0.045 0.000 0.776 284 S HN 0.811 nan 8.310 nan 0.000 0.526 285 G N 2.025 110.739 108.800 -0.144 0.000 2.433 285 G HA2 0.064 4.025 3.960 0.002 0.000 0.216 285 G HA3 0.064 4.025 3.960 0.002 0.000 0.216 285 G C 1.409 176.232 174.900 -0.127 0.000 1.186 285 G CA 0.576 45.614 45.100 -0.103 0.000 0.779 285 G HN 0.609 nan 8.290 nan 0.000 0.543 286 G N 0.078 108.776 108.800 -0.171 0.000 2.418 286 G HA2 -0.134 3.827 3.960 0.002 0.000 0.217 286 G HA3 -0.134 3.827 3.960 0.002 0.000 0.217 286 G C 1.859 176.669 174.900 -0.150 0.000 1.158 286 G CA 1.786 46.801 45.100 -0.142 0.000 0.771 286 G HN 0.387 nan 8.290 nan 0.000 0.545 287 T N 0.408 114.825 114.554 -0.229 0.000 2.674 287 T HA -0.108 4.243 4.350 0.002 0.000 0.265 287 T C 2.137 176.685 174.700 -0.254 0.000 1.039 287 T CA 1.411 63.343 62.100 -0.280 0.000 1.150 287 T CB -0.350 68.267 68.868 -0.418 0.000 0.864 287 T HN 0.348 nan 8.240 nan 0.000 0.427 288 H N 0.397 119.404 119.070 -0.106 0.000 2.462 288 H HA 0.137 4.694 4.556 0.002 0.000 0.292 288 H C 2.230 177.494 175.328 -0.107 0.000 1.049 288 H CA 0.616 56.589 56.048 -0.126 0.000 1.334 288 H CB -0.605 29.014 29.762 -0.238 0.000 1.404 288 H HN 0.189 nan 8.280 nan 0.000 0.544 289 L N 1.022 122.239 121.223 -0.010 0.000 1.989 289 L HA -0.126 4.215 4.340 0.002 0.000 0.211 289 L C 2.204 179.038 176.870 -0.059 0.000 1.071 289 L CA 1.496 56.311 54.840 -0.040 0.000 0.749 289 L CB -0.829 41.195 42.059 -0.058 0.000 0.890 289 L HN 0.092 nan 8.230 nan 0.000 0.431 290 I N -0.740 119.797 120.570 -0.055 0.000 2.315 290 I HA -0.292 3.879 4.170 0.002 0.000 0.248 290 I C 2.639 178.747 176.117 -0.015 0.000 1.117 290 I CA 1.564 62.839 61.300 -0.042 0.000 1.404 290 I CB -0.349 37.631 38.000 -0.034 0.000 1.071 290 I HN 0.536 nan 8.210 nan 0.000 0.419 291 Q N 1.383 121.188 119.800 0.008 0.000 2.050 291 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 291 Q C 2.346 178.359 176.000 0.021 0.000 0.980 291 Q CA 1.762 57.593 55.803 0.046 0.000 0.840 291 Q CB -0.012 28.796 28.738 0.116 0.000 0.898 291 Q HN 0.500 nan 8.270 nan 0.000 0.424 292 I N 0.624 121.198 120.570 0.007 0.000 2.202 292 I HA -0.302 3.869 4.170 0.002 0.000 0.242 292 I C 2.305 178.394 176.117 -0.046 0.000 1.091 292 I CA 0.856 62.150 61.300 -0.011 0.000 1.368 292 I CB -0.238 37.758 38.000 -0.005 0.000 1.058 292 I HN 0.255 nan 8.210 nan 0.000 0.410 293 L N 0.565 121.716 121.223 -0.121 0.000 2.042 293 L HA -0.260 4.081 4.340 0.002 0.000 0.210 293 L C 2.318 179.194 176.870 0.010 0.000 1.076 293 L CA 1.303 55.991 54.840 -0.253 0.000 0.749 293 L CB -0.794 40.973 42.059 -0.486 0.000 0.893 293 L HN 0.343 nan 8.230 nan 0.000 0.432 294 N N -0.357 118.364 118.700 0.035 0.000 2.166 294 N HA -0.145 4.596 4.740 0.002 0.000 0.186 294 N C 1.856 177.387 175.510 0.034 0.000 1.019 294 N CA 1.235 54.327 53.050 0.069 0.000 0.856 294 N CB -0.451 38.062 38.487 0.043 0.000 0.993 294 N HN 0.122 nan 8.380 nan 0.000 0.426 295 V N 1.475 121.403 119.914 0.022 0.000 2.295 295 V HA -0.190 3.931 4.120 0.002 0.000 0.246 295 V C 2.275 178.387 176.094 0.029 0.000 1.049 295 V CA 1.424 63.745 62.300 0.035 0.000 1.024 295 V CB -0.459 31.395 31.823 0.052 0.000 0.648 295 V HN 0.263 nan 8.190 nan 0.000 0.447 296 M N -0.478 119.165 119.600 0.071 0.000 2.279 296 M HA -0.211 4.270 4.480 0.002 0.000 0.264 296 M C 2.169 178.519 176.300 0.083 0.000 1.062 296 M CA 1.655 57.020 55.300 0.107 0.000 1.099 296 M CB -0.481 32.197 32.600 0.130 0.000 1.394 296 M HN 0.372 nan 8.290 nan 0.000 0.426 297 E N 0.621 120.899 120.200 0.129 0.000 2.265 297 E HA -0.177 4.174 4.350 0.002 0.000 0.196 297 E C 1.269 177.739 176.600 -0.218 0.000 0.996 297 E CA 0.775 57.170 56.400 -0.007 0.000 0.832 297 E CB 0.053 29.765 29.700 0.021 0.000 0.756 297 E HN 0.526 nan 8.360 nan 0.000 0.491 298 N N -0.006 118.433 118.700 -0.435 0.000 2.550 298 N HA -0.025 4.716 4.740 0.002 0.000 0.186 298 N C -0.159 174.904 175.510 -0.744 0.000 1.110 298 N CA 0.527 53.105 53.050 -0.786 0.000 0.912 298 N CB 0.488 38.062 38.487 -1.520 0.000 0.968 298 N HN 0.046 nan 8.380 nan 0.000 0.448 299 A N 0.401 122.981 122.820 -0.400 0.000 2.356 299 A HA 0.293 4.614 4.320 0.002 0.000 0.323 299 A C -0.747 176.811 177.584 -0.044 0.000 1.119 299 A CA -0.625 51.365 52.037 -0.079 0.000 0.790 299 A CB 1.353 20.431 19.000 0.131 0.000 1.273 299 A HN -0.055 nan 8.150 nan 0.000 0.452 300 D N 2.268 122.666 120.400 -0.003 0.000 2.494 300 D HA 0.287 4.928 4.640 0.002 0.000 0.217 300 D C 0.877 177.192 176.300 0.025 0.000 1.153 300 D CA -0.118 53.879 54.000 -0.005 0.000 0.954 300 D CB -0.154 40.644 40.800 -0.004 0.000 1.034 300 D HN 0.420 nan 8.370 nan 0.000 0.518 301 L N 1.992 123.237 121.223 0.035 0.000 2.141 301 L HA -0.154 4.187 4.340 0.002 0.000 0.209 301 L C 2.502 179.402 176.870 0.049 0.000 1.094 301 L CA 1.078 55.951 54.840 0.056 0.000 0.763 301 L CB -0.614 41.495 42.059 0.084 0.000 0.908 301 L HN 0.370 nan 8.230 nan 0.000 0.437 302 S N 0.639 116.362 115.700 0.038 0.000 2.400 302 S HA -0.244 4.227 4.470 0.002 0.000 0.232 302 S C 2.208 176.828 174.600 0.034 0.000 1.025 302 S CA 1.007 59.230 58.200 0.038 0.000 0.993 302 S CB -0.433 62.782 63.200 0.026 0.000 0.808 302 S HN 0.370 nan 8.310 nan 0.000 0.478 303 A N 1.785 124.622 122.820 0.028 0.000 1.892 303 A HA 0.049 4.370 4.320 0.002 0.000 0.218 303 A C 2.334 179.935 177.584 0.028 0.000 1.188 303 A CA 1.769 53.822 52.037 0.025 0.000 0.631 303 A CB -0.743 18.271 19.000 0.024 0.000 0.822 303 A HN 0.606 nan 8.150 nan 0.000 0.447 304 L N -2.109 119.132 121.223 0.031 0.000 2.513 304 L HA 0.334 4.675 4.340 0.002 0.000 0.222 304 L C 1.311 178.200 176.870 0.031 0.000 1.096 304 L CA 0.294 55.150 54.840 0.027 0.000 0.857 304 L CB -0.430 41.643 42.059 0.023 0.000 1.026 304 L HN 0.688 nan 8.230 nan 0.000 0.469 305 G N -0.280 108.547 108.800 0.044 0.000 2.796 305 G HA2 -0.355 3.606 3.960 0.002 0.000 0.571 305 G HA3 -0.355 3.606 3.960 0.002 0.000 0.571 305 G C -0.639 174.305 174.900 0.074 0.000 1.370 305 G CA -0.321 44.822 45.100 0.071 0.000 0.856 305 G HN 0.100 nan 8.290 nan 0.000 0.538 306 Y N 1.345 121.657 120.300 0.020 0.000 2.712 306 Y HA 0.332 4.882 4.550 0.001 0.000 0.333 306 Y C 1.697 177.608 175.900 0.019 0.000 1.225 306 Y CA 1.887 59.998 58.100 0.019 0.000 1.499 306 Y CB 0.494 38.962 38.460 0.013 0.000 1.288 306 Y HN 2.510 nan 8.280 nan 0.000 0.575 307 G N 3.127 111.315 108.800 -1.021 0.000 2.184 307 G HA2 -0.244 3.717 3.960 0.002 0.000 0.264 307 G HA3 -0.244 3.717 3.960 0.002 0.000 0.264 307 G C 0.204 174.924 174.900 -0.301 0.000 0.975 307 G CA 0.041 44.662 45.100 -0.798 0.000 0.642 307 G HN 1.352 nan 8.290 nan 0.000 0.536 308 A N 0.619 123.326 122.820 -0.187 0.000 2.477 308 A HA 0.669 4.990 4.320 0.002 0.000 0.246 308 A C 1.793 179.336 177.584 -0.069 0.000 1.078 308 A CA 1.209 53.196 52.037 -0.085 0.000 0.770 308 A CB 0.348 19.325 19.000 -0.038 0.000 1.011 308 A HN 1.694 nan 8.150 nan 0.000 0.494 309 S N 2.439 118.111 115.700 -0.046 0.000 2.400 309 S HA -0.169 4.302 4.470 0.002 0.000 0.232 309 S C 1.555 176.165 174.600 0.016 0.000 1.025 309 S CA 1.369 59.553 58.200 -0.027 0.000 0.993 309 S CB -0.202 62.977 63.200 -0.036 0.000 0.808 309 S HN 0.704 nan 8.310 nan 0.000 0.478 310 K N 1.687 122.100 120.400 0.021 0.000 2.097 310 K HA 0.064 4.385 4.320 0.002 0.000 0.205 310 K C 1.717 178.371 176.600 0.090 0.000 1.050 310 K CA 1.095 57.423 56.287 0.068 0.000 0.938 310 K CB -0.620 31.910 32.500 0.050 0.000 0.718 310 K HN 0.404 nan 8.250 nan 0.000 0.442 311 N N 1.076 119.803 118.700 0.045 0.000 2.171 311 N HA -0.025 4.716 4.740 0.002 0.000 0.184 311 N C 1.993 177.520 175.510 0.029 0.000 1.021 311 N CA 0.731 53.805 53.050 0.039 0.000 0.854 311 N CB -0.250 38.242 38.487 0.009 0.000 0.994 311 N HN 0.146 nan 8.380 nan 0.000 0.426 312 I N 0.317 120.890 120.570 0.006 0.000 2.208 312 I HA -0.296 3.875 4.170 0.002 0.000 0.245 312 I C 2.323 178.477 176.117 0.061 0.000 1.097 312 I CA 1.223 62.527 61.300 0.007 0.000 1.363 312 I CB -0.297 37.688 38.000 -0.025 0.000 1.051 312 I HN 0.194 nan 8.210 nan 0.000 0.413 313 H N 1.297 120.356 119.070 -0.019 0.000 2.353 313 H HA -0.144 4.413 4.556 0.001 0.000 0.300 313 H C 2.079 177.407 175.328 -0.000 0.000 1.090 313 H CA 1.910 57.949 56.048 -0.016 0.000 1.327 313 H CB -0.198 29.550 29.762 -0.023 0.000 1.383 313 H HN 0.242 nan 8.280 nan 0.000 0.508 314 I N 0.131 120.647 120.570 -0.089 0.000 2.179 314 I HA -0.252 3.919 4.170 0.002 0.000 0.242 314 I C 2.774 178.863 176.117 -0.047 0.000 1.088 314 I CA 1.144 62.382 61.300 -0.103 0.000 1.357 314 I CB -0.542 37.505 38.000 0.079 0.000 1.051 314 I HN 0.424 nan 8.210 nan 0.000 0.409 315 A N 0.693 123.512 122.820 -0.001 0.000 1.877 315 A HA -0.191 4.130 4.320 0.002 0.000 0.216 315 A C 2.523 180.104 177.584 -0.005 0.000 1.186 315 A CA 2.009 54.051 52.037 0.007 0.000 0.620 315 A CB -0.958 18.051 19.000 0.015 0.000 0.822 315 A HN 0.439 nan 8.150 nan 0.000 0.443 316 A N -0.757 122.055 122.820 -0.013 0.000 1.930 316 A HA -0.117 4.204 4.320 0.002 0.000 0.217 316 A C 1.945 179.514 177.584 -0.026 0.000 1.175 316 A CA 1.643 53.676 52.037 -0.006 0.000 0.627 316 A CB -0.362 18.648 19.000 0.016 0.000 0.815 316 A HN 0.452 nan 8.150 nan 0.000 0.443 317 E N -0.054 120.089 120.200 -0.094 0.000 2.107 317 E HA -0.062 4.289 4.350 0.002 0.000 0.191 317 E C 2.333 178.899 176.600 -0.056 0.000 0.982 317 E CA 1.090 57.426 56.400 -0.107 0.000 0.809 317 E CB -0.526 29.027 29.700 -0.245 0.000 0.756 317 E HN 0.566 nan 8.360 nan 0.000 0.459 318 A N 1.096 123.893 122.820 -0.039 0.000 1.877 318 A HA -0.174 4.147 4.320 0.002 0.000 0.216 318 A C 2.302 179.900 177.584 0.025 0.000 1.186 318 A CA 1.632 53.665 52.037 -0.007 0.000 0.620 318 A CB -0.527 18.480 19.000 0.011 0.000 0.822 318 A HN 0.168 nan 8.150 nan 0.000 0.443 319 M N -1.287 118.346 119.600 0.055 0.000 2.080 319 M HA -0.187 4.294 4.480 0.002 0.000 0.260 319 M C 2.403 178.812 176.300 0.182 0.000 1.068 319 M CA 2.021 57.411 55.300 0.150 0.000 1.109 319 M CB -0.385 32.299 32.600 0.140 0.000 1.342 319 M HN 0.461 nan 8.290 nan 0.000 0.405 320 R N 0.307 120.854 120.500 0.079 0.000 2.096 320 R HA -0.254 4.087 4.340 0.002 0.000 0.240 320 R C 2.258 178.600 176.300 0.071 0.000 1.139 320 R CA 2.228 58.363 56.100 0.059 0.000 0.952 320 R CB -0.229 30.081 30.300 0.016 0.000 0.854 320 R HN 0.296 nan 8.270 nan 0.000 0.436 321 Q N 0.031 119.856 119.800 0.042 0.000 2.079 321 Q HA -0.045 4.296 4.340 0.002 0.000 0.200 321 Q C 1.811 177.840 176.000 0.048 0.000 0.974 321 Q CA 2.013 57.841 55.803 0.041 0.000 0.840 321 Q CB -0.256 28.481 28.738 -0.001 0.000 0.898 321 Q HN 0.421 nan 8.270 nan 0.000 0.430 322 A N -0.639 122.186 122.820 0.009 0.000 1.908 322 A HA -0.195 4.126 4.320 0.002 0.000 0.218 322 A C 1.853 179.202 177.584 -0.392 0.000 1.181 322 A CA 1.625 53.579 52.037 -0.139 0.000 0.627 322 A CB -1.029 17.872 19.000 -0.165 0.000 0.818 322 A HN 0.574 nan 8.150 nan 0.000 0.445 323 Y N -0.337 119.833 120.300 -0.217 0.000 2.373 323 Y HA 0.026 4.578 4.550 0.002 0.000 0.293 323 Y C 2.825 178.660 175.900 -0.109 0.000 1.129 323 Y CA 0.715 58.694 58.100 -0.201 0.000 1.226 323 Y CB -0.291 38.096 38.460 -0.122 0.000 1.000 323 Y HN 0.343 nan 8.280 nan 0.000 0.549 324 A N 0.144 123.015 122.820 0.085 0.000 1.902 324 A HA -0.189 4.132 4.320 0.002 0.000 0.217 324 A C 1.839 179.464 177.584 0.068 0.000 1.181 324 A CA 2.022 54.098 52.037 0.065 0.000 0.623 324 A CB -0.630 18.412 19.000 0.070 0.000 0.818 324 A HN 0.318 nan 8.150 nan 0.000 0.443 325 D N -0.703 119.763 120.400 0.110 0.000 2.117 325 D HA -0.157 4.484 4.640 0.002 0.000 0.197 325 D C 2.040 178.478 176.300 0.229 0.000 0.987 325 D CA 1.230 55.394 54.000 0.273 0.000 0.829 325 D CB -0.393 40.616 40.800 0.348 0.000 0.961 325 D HN 0.492 nan 8.370 nan 0.000 0.460 326 R N 0.816 121.331 120.500 0.024 0.000 2.103 326 R HA -0.166 4.175 4.340 0.002 0.000 0.242 326 R C 2.173 178.514 176.300 0.068 0.000 1.142 326 R CA 1.866 58.008 56.100 0.071 0.000 0.960 326 R CB -0.165 30.009 30.300 -0.210 0.000 0.858 326 R HN 0.240 nan 8.270 nan 0.000 0.439 327 S N -0.993 114.719 115.700 0.020 0.000 2.442 327 S HA -0.055 4.416 4.470 0.002 0.000 0.236 327 S C 1.731 176.295 174.600 -0.060 0.000 1.007 327 S CA 1.227 59.426 58.200 -0.002 0.000 0.965 327 S CB 0.233 63.432 63.200 -0.000 0.000 0.773 327 S HN 0.192 nan 8.310 nan 0.000 0.504 328 V N -0.854 118.972 119.914 -0.147 0.000 2.908 328 V HA 0.237 4.358 4.120 0.002 0.000 0.240 328 V C 1.475 177.363 176.094 -0.344 0.000 1.117 328 V CA 0.538 62.629 62.300 -0.347 0.000 1.133 328 V CB -0.476 30.953 31.823 -0.657 0.000 0.857 328 V HN 0.467 nan 8.190 nan 0.000 0.478 329 Y N -1.477 118.850 120.300 0.044 0.000 2.478 329 Y HA 0.384 4.935 4.550 0.001 0.000 0.261 329 Y C 1.068 176.988 175.900 0.032 0.000 1.127 329 Y CA -0.055 58.065 58.100 0.034 0.000 1.288 329 Y CB 0.282 38.759 38.460 0.030 0.000 1.084 329 Y HN 0.095 nan 8.280 nan 0.000 0.530 330 M N 0.221 119.916 119.600 0.159 0.000 2.336 330 M HA 0.583 5.064 4.480 0.002 0.000 0.342 330 M C 0.343 176.686 176.300 0.072 0.000 1.128 330 M CA -0.047 55.319 55.300 0.111 0.000 1.016 330 M CB 1.283 33.963 32.600 0.133 0.000 1.665 330 M HN 0.304 nan 8.290 nan 0.000 0.445 331 G N 1.511 110.346 108.800 0.059 0.000 2.428 331 G HA2 0.152 4.113 3.960 0.002 0.000 0.304 331 G HA3 0.152 4.113 3.960 0.002 0.000 0.304 331 G C -1.833 173.104 174.900 0.061 0.000 1.303 331 G CA -0.637 44.495 45.100 0.053 0.000 0.825 331 G HN 0.494 nan 8.290 nan 0.000 0.484 332 D N 0.722 121.166 120.400 0.073 0.000 2.363 332 D HA 0.426 5.067 4.640 0.002 0.000 0.263 332 D C 1.462 177.865 176.300 0.172 0.000 1.258 332 D CA 0.519 54.592 54.000 0.121 0.000 0.907 332 D CB 1.271 42.144 40.800 0.120 0.000 1.107 332 D HN 0.634 nan 8.370 nan 0.000 0.495 333 A N 4.125 127.016 122.820 0.119 0.000 2.172 333 A HA -0.142 4.179 4.320 0.002 0.000 0.216 333 A C 1.557 179.198 177.584 0.094 0.000 1.154 333 A CA 0.739 52.831 52.037 0.091 0.000 0.701 333 A CB -0.005 19.021 19.000 0.045 0.000 0.789 333 A HN 0.517 nan 8.150 nan 0.000 0.465 334 D N -1.474 119.012 120.400 0.144 0.000 2.312 334 D HA -0.002 4.639 4.640 0.002 0.000 0.211 334 D C 0.780 177.012 176.300 -0.113 0.000 0.964 334 D CA 0.966 54.988 54.000 0.037 0.000 0.877 334 D CB -0.105 40.745 40.800 0.084 0.000 0.924 334 D HN 0.560 nan 8.370 nan 0.000 0.515 335 F N -0.690 119.269 119.950 0.015 0.000 2.747 335 F HA 0.125 4.653 4.527 0.002 0.000 0.305 335 F C 0.809 176.620 175.800 0.017 0.000 1.065 335 F CA -0.264 57.745 58.000 0.016 0.000 1.230 335 F CB 0.637 39.649 39.000 0.019 0.000 1.027 335 F HN -0.254 nan 8.300 nan 0.000 0.607 336 V N -2.781 117.254 119.914 0.200 0.000 3.102 336 V HA 0.642 4.763 4.120 0.002 0.000 0.312 336 V C -0.237 175.907 176.094 0.084 0.000 1.135 336 V CA -1.071 61.302 62.300 0.122 0.000 1.022 336 V CB 1.553 33.444 31.823 0.114 0.000 1.056 336 V HN -0.125 nan 8.190 nan 0.000 0.436 337 S N 1.270 117.011 115.700 0.069 0.000 2.411 337 S HA 0.589 5.060 4.470 0.002 0.000 0.294 337 S C -0.513 174.126 174.600 0.065 0.000 1.115 337 S CA -0.380 57.852 58.200 0.053 0.000 1.071 337 S CB 0.050 63.275 63.200 0.042 0.000 0.967 337 S HN 0.862 nan 8.310 nan 0.000 0.488 338 V N 9.043 128.984 119.914 0.045 0.000 2.328 338 V HA 0.380 4.501 4.120 0.002 0.000 0.278 338 V C -1.797 174.288 176.094 -0.014 0.000 1.021 338 V CA -1.703 60.620 62.300 0.039 0.000 0.838 338 V CB 1.302 33.141 31.823 0.027 0.000 0.999 338 V HN 0.717 nan 8.190 nan 0.000 0.447 339 P HA 0.123 nan 4.420 nan 0.000 0.225 339 P C 1.087 178.302 177.300 -0.142 0.000 1.768 339 P CA 0.059 63.081 63.100 -0.130 0.000 0.943 339 P CB 0.646 32.195 31.700 -0.252 0.000 1.936 340 V N 0.771 120.627 119.914 -0.098 0.000 2.255 340 V HA -0.254 3.867 4.120 0.002 0.000 0.247 340 V C 2.072 178.110 176.094 -0.094 0.000 1.051 340 V CA 2.185 64.424 62.300 -0.102 0.000 1.018 340 V CB -0.847 30.926 31.823 -0.083 0.000 0.641 340 V HN 0.257 nan 8.190 nan 0.000 0.445 341 D N -0.145 120.207 120.400 -0.080 0.000 2.144 341 D HA -0.145 4.496 4.640 0.002 0.000 0.199 341 D C 2.251 178.504 176.300 -0.078 0.000 0.984 341 D CA 1.190 55.152 54.000 -0.064 0.000 0.834 341 D CB -0.202 40.567 40.800 -0.052 0.000 0.955 341 D HN 0.477 nan 8.370 nan 0.000 0.465 342 K N 0.050 120.371 120.400 -0.132 0.000 2.103 342 K HA 0.030 4.351 4.320 0.002 0.000 0.204 342 K C 2.253 178.734 176.600 -0.198 0.000 1.052 342 K CA 0.401 56.572 56.287 -0.194 0.000 0.945 342 K CB -0.003 32.314 32.500 -0.305 0.000 0.722 342 K HN 0.128 nan 8.250 nan 0.000 0.443 343 L N 1.111 122.233 121.223 -0.168 0.000 2.141 343 L HA -0.075 4.266 4.340 0.002 0.000 0.209 343 L C 2.171 179.101 176.870 0.101 0.000 1.094 343 L CA 0.880 55.700 54.840 -0.033 0.000 0.763 343 L CB -0.295 41.730 42.059 -0.056 0.000 0.908 343 L HN 0.276 nan 8.230 nan 0.000 0.437 344 I N -4.035 116.550 120.570 0.024 0.000 3.875 344 I HA 0.137 4.308 4.170 0.002 0.000 0.329 344 I C 0.735 176.882 176.117 0.050 0.000 1.295 344 I CA -0.315 61.005 61.300 0.033 0.000 1.129 344 I CB -0.220 37.774 38.000 -0.010 0.000 1.008 344 I HN 0.063 nan 8.210 nan 0.000 0.413 345 N N 3.060 121.800 118.700 0.067 0.000 2.468 345 N HA 0.019 4.760 4.740 0.002 0.000 0.265 345 N C 0.657 176.227 175.510 0.100 0.000 1.199 345 N CA 0.489 53.580 53.050 0.068 0.000 0.928 345 N CB 1.058 39.576 38.487 0.052 0.000 1.059 345 N HN 0.291 nan 8.380 nan 0.000 0.467 346 K N 2.638 123.075 120.400 0.061 0.000 2.209 346 K HA -0.087 4.234 4.320 0.002 0.000 0.204 346 K C 1.533 178.165 176.600 0.053 0.000 1.048 346 K CA 1.289 57.605 56.287 0.048 0.000 0.940 346 K CB 0.037 32.552 32.500 0.026 0.000 0.729 346 K HN 0.640 nan 8.250 nan 0.000 0.451 347 A N 0.574 123.435 122.820 0.068 0.000 1.930 347 A HA -0.190 4.131 4.320 0.002 0.000 0.217 347 A C 1.983 179.640 177.584 0.122 0.000 1.175 347 A CA 1.072 53.154 52.037 0.075 0.000 0.627 347 A CB -0.615 18.424 19.000 0.064 0.000 0.815 347 A HN 0.384 nan 8.150 nan 0.000 0.443 348 Y N 0.862 121.166 120.300 0.007 0.000 2.181 348 Y HA -0.108 4.443 4.550 0.002 0.000 0.288 348 Y C 2.611 178.529 175.900 0.030 0.000 1.146 348 Y CA 1.031 59.137 58.100 0.010 0.000 1.164 348 Y CB -0.713 37.741 38.460 -0.010 0.000 0.982 348 Y HN 0.298 nan 8.280 nan 0.000 0.515 349 A N 0.049 122.838 122.820 -0.051 0.000 1.933 349 A HA -0.200 4.121 4.320 0.002 0.000 0.218 349 A C 2.195 179.749 177.584 -0.049 0.000 1.175 349 A CA 1.934 53.900 52.037 -0.118 0.000 0.628 349 A CB -0.668 18.318 19.000 -0.023 0.000 0.814 349 A HN 0.386 nan 8.150 nan 0.000 0.444 350 K N 0.408 120.810 120.400 0.003 0.000 2.097 350 K HA -0.095 4.226 4.320 0.002 0.000 0.206 350 K C 1.847 178.495 176.600 0.080 0.000 1.049 350 K CA 1.887 58.210 56.287 0.061 0.000 0.933 350 K CB -0.268 32.257 32.500 0.042 0.000 0.717 350 K HN 0.493 nan 8.250 nan 0.000 0.442 351 K N -0.006 120.405 120.400 0.018 0.000 2.057 351 K HA -0.077 4.244 4.320 0.002 0.000 0.207 351 K C 2.085 178.659 176.600 -0.043 0.000 1.049 351 K CA 1.731 58.022 56.287 0.007 0.000 0.931 351 K CB -0.239 32.281 32.500 0.034 0.000 0.714 351 K HN 0.156 nan 8.250 nan 0.000 0.440 352 I N 0.211 120.697 120.570 -0.141 0.000 2.179 352 I HA -0.287 3.884 4.170 0.002 0.000 0.242 352 I C 2.242 178.337 176.117 -0.036 0.000 1.088 352 I CA 1.172 62.388 61.300 -0.141 0.000 1.357 352 I CB -0.309 37.547 38.000 -0.241 0.000 1.051 352 I HN 0.063 nan 8.210 nan 0.000 0.409 353 F N 2.294 122.178 119.950 -0.109 0.000 2.126 353 F HA -0.291 4.236 4.527 0.001 0.000 0.299 353 F C 2.110 177.877 175.800 -0.054 0.000 1.096 353 F CA 1.858 59.813 58.000 -0.075 0.000 1.255 353 F CB -0.418 38.551 39.000 -0.052 0.000 0.997 353 F HN 0.110 nan 8.300 nan 0.000 0.479 354 D N -0.496 119.894 120.400 -0.016 0.000 2.221 354 D HA -0.166 4.475 4.640 0.002 0.000 0.204 354 D C 2.334 178.548 176.300 -0.143 0.000 0.982 354 D CA 1.848 55.799 54.000 -0.082 0.000 0.857 354 D CB -0.699 40.110 40.800 0.015 0.000 0.934 354 D HN 0.480 nan 8.370 nan 0.000 0.475 355 T N -1.923 112.551 114.554 -0.133 0.000 3.100 355 T HA 0.091 4.442 4.350 0.002 0.000 0.253 355 T C 1.091 175.704 174.700 -0.145 0.000 1.118 355 T CA -0.194 61.842 62.100 -0.108 0.000 1.058 355 T CB -0.155 68.671 68.868 -0.069 0.000 0.953 355 T HN 0.017 nan 8.240 nan 0.000 0.515 356 I N 3.236 123.653 120.570 -0.256 0.000 2.363 356 I HA 0.170 4.341 4.170 0.002 0.000 0.292 356 I C 0.057 176.065 176.117 -0.182 0.000 1.075 356 I CA -0.645 60.495 61.300 -0.267 0.000 1.333 356 I CB 0.568 38.312 38.000 -0.427 0.000 1.415 356 I HN 0.146 nan 8.210 nan 0.000 0.502 357 Q N 7.986 127.774 119.800 -0.021 0.000 2.314 357 Q HA 0.175 4.516 4.340 0.002 0.000 0.258 357 Q C -1.568 174.497 176.000 0.109 0.000 0.954 357 Q CA -1.848 53.968 55.803 0.022 0.000 0.890 357 Q CB 0.577 29.332 28.738 0.028 0.000 1.210 357 Q HN 0.347 nan 8.270 nan 0.000 0.410 358 P HA -0.206 nan 4.420 nan 0.000 0.216 358 P C 0.303 177.582 177.300 -0.036 0.000 1.154 358 P CA 1.834 64.949 63.100 0.026 0.000 0.865 358 P CB 0.327 32.023 31.700 -0.006 0.000 0.789 359 D N -4.563 115.791 120.400 -0.077 0.000 2.556 359 D HA 0.139 4.780 4.640 0.002 0.000 0.237 359 D C -0.113 176.086 176.300 -0.170 0.000 1.296 359 D CA -0.121 53.793 54.000 -0.143 0.000 0.807 359 D CB -0.164 40.586 40.800 -0.083 0.000 1.084 359 D HN -0.077 nan 8.370 nan 0.000 0.510 360 T N -0.131 114.331 114.554 -0.154 0.000 2.889 360 T HA 0.486 4.837 4.350 0.002 0.000 0.315 360 T C -0.835 173.867 174.700 0.004 0.000 1.291 360 T CA -0.514 61.529 62.100 -0.096 0.000 1.028 360 T CB 1.560 70.402 68.868 -0.043 0.000 1.235 360 T HN 0.110 nan 8.240 nan 0.000 0.491 361 V N 1.797 121.728 119.914 0.028 0.000 3.083 361 V HA 0.702 4.823 4.120 0.002 0.000 0.306 361 V C 0.261 176.393 176.094 0.064 0.000 1.077 361 V CA -0.331 62.039 62.300 0.117 0.000 1.073 361 V CB 1.008 32.871 31.823 0.068 0.000 1.081 361 V HN 0.904 nan 8.190 nan 0.000 0.474 362 T N 4.685 119.271 114.554 0.054 0.000 2.762 362 T HA 0.419 4.770 4.350 0.002 0.000 0.303 362 T C -2.467 172.243 174.700 0.017 0.000 0.977 362 T CA -0.707 61.406 62.100 0.021 0.000 0.961 362 T CB 0.742 69.613 68.868 0.004 0.000 0.944 362 T HN 0.714 nan 8.240 nan 0.000 0.481 363 P HA 0.143 nan 4.420 nan 0.000 0.267 363 P C 0.730 178.034 177.300 0.006 0.000 1.200 363 P CA -0.039 63.065 63.100 0.007 0.000 0.772 363 P CB 0.540 32.242 31.700 0.003 0.000 0.855 364 S N 1.142 116.844 115.700 0.003 0.000 2.400 364 S HA -0.160 4.311 4.470 0.002 0.000 0.232 364 S C 1.834 176.438 174.600 0.006 0.000 1.025 364 S CA 1.821 60.023 58.200 0.004 0.000 0.993 364 S CB -0.879 62.320 63.200 -0.003 0.000 0.808 364 S HN 0.702 nan 8.310 nan 0.000 0.478 365 S N 0.880 116.582 115.700 0.003 0.000 2.469 365 S HA -0.053 4.418 4.470 0.002 0.000 0.238 365 S C 1.445 176.049 174.600 0.008 0.000 0.998 365 S CA 0.647 58.849 58.200 0.004 0.000 0.957 365 S CB -0.194 63.007 63.200 0.001 0.000 0.764 365 S HN 0.351 nan 8.310 nan 0.000 0.514 366 Q N 0.147 119.952 119.800 0.009 0.000 2.282 366 Q HA 0.394 4.735 4.340 0.002 0.000 0.206 366 Q C 0.099 176.110 176.000 0.018 0.000 0.878 366 Q CA -0.070 55.740 55.803 0.012 0.000 0.944 366 Q CB 0.233 28.977 28.738 0.009 0.000 1.100 366 Q HN 0.500 nan 8.270 nan 0.000 0.509 367 I N 2.081 122.663 120.570 0.021 0.000 2.529 367 I HA 0.072 4.243 4.170 0.002 0.000 0.284 367 I C 0.296 176.438 176.117 0.041 0.000 1.082 367 I CA 0.105 61.424 61.300 0.031 0.000 1.406 367 I CB 0.512 38.531 38.000 0.032 0.000 1.405 367 I HN -0.201 nan 8.210 nan 0.000 0.548 368 K N 7.434 127.869 120.400 0.058 0.000 2.293 368 K HA 0.400 4.721 4.320 0.002 0.000 0.267 368 K C -2.470 174.198 176.600 0.113 0.000 1.010 368 K CA -1.691 54.639 56.287 0.072 0.000 0.875 368 K CB 1.197 33.741 32.500 0.074 0.000 1.106 368 K HN 0.245 nan 8.250 nan 0.000 0.450 369 P HA -0.096 nan 4.420 nan 0.000 0.261 369 P C 0.762 178.253 177.300 0.318 0.000 1.183 369 P CA 1.017 64.228 63.100 0.185 0.000 0.761 369 P CB 0.526 32.250 31.700 0.041 0.000 0.785 370 G N 3.759 112.816 108.800 0.428 0.000 2.184 370 G HA2 -0.387 3.574 3.960 0.002 0.000 0.264 370 G HA3 -0.387 3.574 3.960 0.002 0.000 0.264 370 G C 0.806 175.872 174.900 0.278 0.000 0.975 370 G CA 0.368 45.651 45.100 0.306 0.000 0.642 370 G HN 0.552 nan 8.290 nan 0.000 0.536 371 M N -2.135 117.620 119.600 0.257 0.000 2.841 371 M HA -0.239 4.242 4.480 0.002 0.000 0.166 371 M C 1.388 177.771 176.300 0.138 0.000 0.667 371 M CA 1.936 57.349 55.300 0.189 0.000 0.619 371 M CB -2.072 30.661 32.600 0.222 0.000 2.253 371 M HN 2.520 nan 8.290 nan 0.000 0.313 372 G N 0.000 108.876 108.800 0.127 0.000 5.446 372 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 372 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 372 G CA 0.000 45.152 45.100 0.087 0.000 0.502 372 G HN 0.000 nan 8.290 nan 0.000 0.925