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 1im2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEXTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRXQLQ EPLRHEVTPK DATA SEQUENCE NILXIGPTGV GKTEIARRLA KLANAPFIKV EATKFTEVGY VGKEVDSIIR DATA SEQUENCE DLTDSAXKLV RQQEIAKNRA RAEDVAEERX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXLIDDEA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKXXEYSGA DVSREGVQRD LLPLVEGSTV STKHGXVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALXA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVXE DATA SEQUENCE RLXDKISFSA SDXNGQTVNI DAAYVADALG EVVENEDLSR FIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.559 174.600 -0.069 0.000 1.055 2 S CA 0.000 58.235 58.200 0.058 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 6 P HA -0.162 nan 4.420 nan 0.000 0.219 6 P C 1.588 178.877 177.300 -0.018 0.000 1.161 6 P CA 1.590 64.680 63.100 -0.016 0.000 0.909 6 P CB 0.041 31.741 31.700 -0.001 0.000 0.793 7 R N -0.619 119.867 120.500 -0.025 0.000 2.148 7 R HA -0.116 4.221 4.340 -0.006 0.000 0.227 7 R C 2.231 178.517 176.300 -0.024 0.000 1.103 7 R CA 1.180 57.267 56.100 -0.021 0.000 0.983 7 R CB -0.378 29.908 30.300 -0.023 0.000 0.874 7 R HN 0.407 nan 8.270 nan 0.000 0.451 8 E N 0.423 120.601 120.200 -0.036 0.000 2.076 8 E HA -0.105 4.241 4.350 -0.006 0.000 0.190 8 E C 1.996 178.583 176.600 -0.021 0.000 0.979 8 E CA 0.839 57.219 56.400 -0.034 0.000 0.807 8 E CB -0.005 29.663 29.700 -0.053 0.000 0.761 8 E HN 0.298 nan 8.360 nan 0.000 0.454 9 I N 1.023 121.580 120.570 -0.021 0.000 2.208 9 I HA -0.267 3.899 4.170 -0.006 0.000 0.245 9 I C 2.381 178.500 176.117 0.003 0.000 1.097 9 I CA 0.888 62.183 61.300 -0.008 0.000 1.363 9 I CB -0.382 37.615 38.000 -0.005 0.000 1.051 9 I HN -0.012 nan 8.210 nan 0.000 0.413 10 V N 0.085 119.998 119.914 -0.001 0.000 2.343 10 V HA -0.306 3.810 4.120 -0.006 0.000 0.247 10 V C 2.649 178.743 176.094 0.000 0.000 1.051 10 V CA 2.245 64.547 62.300 0.003 0.000 1.036 10 V CB -0.687 31.136 31.823 -0.001 0.000 0.654 10 V HN 0.478 nan 8.190 nan 0.000 0.451 11 S N -0.402 115.295 115.700 -0.006 0.000 2.370 11 S HA -0.284 4.182 4.470 -0.006 0.000 0.226 11 S C 2.069 176.668 174.600 -0.002 0.000 1.033 11 S CA 2.078 60.270 58.200 -0.012 0.000 1.011 11 S CB -0.294 62.897 63.200 -0.014 0.000 0.852 11 S HN 0.655 nan 8.310 nan 0.000 0.457 12 E N 1.185 121.397 120.200 0.020 0.000 2.058 12 E HA -0.098 4.249 4.350 -0.006 0.000 0.194 12 E C 1.976 178.643 176.600 0.113 0.000 0.997 12 E CA 1.630 58.069 56.400 0.064 0.000 0.801 12 E CB -0.675 29.061 29.700 0.060 0.000 0.746 12 E HN 0.627 nan 8.360 nan 0.000 0.450 13 L N 0.513 121.782 121.223 0.076 0.000 2.046 13 L HA -0.174 4.162 4.340 -0.006 0.000 0.208 13 L C 2.076 178.975 176.870 0.049 0.000 1.077 13 L CA 1.384 56.276 54.840 0.086 0.000 0.747 13 L CB -0.505 41.576 42.059 0.037 0.000 0.896 13 L HN 0.106 nan 8.230 nan 0.000 0.432 14 D N 0.052 120.452 120.400 -0.001 0.000 2.239 14 D HA -0.218 4.419 4.640 -0.006 0.000 0.202 14 D C 1.947 178.180 176.300 -0.113 0.000 0.993 14 D CA 1.155 55.129 54.000 -0.043 0.000 0.874 14 D CB -0.103 40.669 40.800 -0.047 0.000 0.922 14 D HN 0.447 nan 8.370 nan 0.000 0.464 15 Q N -1.031 118.666 119.800 -0.172 0.000 2.322 15 Q HA 0.007 4.344 4.340 -0.006 0.000 0.203 15 Q C 0.691 176.283 176.000 -0.680 0.000 0.923 15 Q CA 0.434 55.965 55.803 -0.454 0.000 0.949 15 Q CB 0.456 28.896 28.738 -0.497 0.000 1.039 15 Q HN 0.502 nan 8.270 nan 0.000 0.496 16 H N -1.768 117.245 119.070 -0.095 0.000 3.412 16 H HA 0.211 4.763 4.556 -0.006 0.000 0.233 16 H C -0.208 175.094 175.328 -0.044 0.000 0.953 16 H CA 0.057 56.071 56.048 -0.057 0.000 1.049 16 H CB 1.233 30.976 29.762 -0.031 0.000 1.406 16 H HN 0.022 nan 8.280 nan 0.000 0.557 17 I N 2.284 122.896 120.570 0.070 0.000 2.530 17 I HA 0.217 4.383 4.170 -0.006 0.000 0.297 17 I C -0.249 175.873 176.117 0.007 0.000 1.011 17 I CA -0.585 60.739 61.300 0.039 0.000 1.107 17 I CB 2.122 40.144 38.000 0.037 0.000 1.285 17 I HN -0.076 nan 8.210 nan 0.000 0.436 18 I N 4.383 124.959 120.570 0.010 0.000 2.392 18 I HA 0.621 4.788 4.170 -0.006 0.000 0.295 18 I C 0.953 177.069 176.117 -0.001 0.000 0.985 18 I CA 0.007 61.304 61.300 -0.005 0.000 1.221 18 I CB 0.378 38.377 38.000 -0.002 0.000 1.366 18 I HN 0.823 nan 8.210 nan 0.000 0.467 19 G N 6.103 114.897 108.800 -0.009 0.000 2.569 19 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.259 19 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.259 19 G C -0.172 174.731 174.900 0.005 0.000 1.263 19 G CA -0.090 45.006 45.100 -0.006 0.000 0.928 19 G HN 0.653 nan 8.290 nan 0.000 0.572 20 Q N -2.541 117.265 119.800 0.010 0.000 2.435 20 Q HA -0.262 4.075 4.340 -0.006 0.000 0.312 20 Q C 1.747 177.758 176.000 0.019 0.000 1.333 20 Q CA 1.956 57.771 55.803 0.020 0.000 0.883 20 Q CB -2.188 26.569 28.738 0.032 0.000 1.170 20 Q HN 2.088 nan 8.270 nan 0.000 0.443 21 A N 0.359 123.186 122.820 0.012 0.000 1.858 21 A HA -0.220 4.097 4.320 -0.006 0.000 0.216 21 A C 1.643 179.237 177.584 0.016 0.000 1.190 21 A CA 1.758 53.801 52.037 0.010 0.000 0.617 21 A CB -0.135 18.867 19.000 0.004 0.000 0.827 21 A HN 0.426 nan 8.150 nan 0.000 0.443 22 D N 0.186 120.596 120.400 0.017 0.000 2.149 22 D HA -0.159 4.478 4.640 -0.006 0.000 0.194 22 D C 2.188 178.506 176.300 0.030 0.000 1.001 22 D CA 1.777 55.789 54.000 0.020 0.000 0.849 22 D CB -0.514 40.298 40.800 0.019 0.000 0.939 22 D HN 0.456 nan 8.370 nan 0.000 0.449 23 A N 0.944 123.786 122.820 0.037 0.000 1.873 23 A HA -0.204 4.113 4.320 -0.006 0.000 0.215 23 A C 2.080 179.692 177.584 0.046 0.000 1.186 23 A CA 1.571 53.638 52.037 0.051 0.000 0.616 23 A CB -0.368 18.669 19.000 0.061 0.000 0.823 23 A HN 0.160 nan 8.150 nan 0.000 0.442 24 K N -0.485 119.936 120.400 0.035 0.000 2.032 24 K HA -0.154 4.163 4.320 -0.006 0.000 0.209 24 K C 2.304 178.921 176.600 0.029 0.000 1.048 24 K CA 1.529 57.833 56.287 0.029 0.000 0.927 24 K CB -0.257 32.254 32.500 0.019 0.000 0.712 24 K HN 0.357 nan 8.250 nan 0.000 0.441 25 R N 0.499 121.014 120.500 0.025 0.000 2.103 25 R HA -0.163 4.174 4.340 -0.006 0.000 0.242 25 R C 2.446 178.766 176.300 0.032 0.000 1.142 25 R CA 1.409 57.523 56.100 0.024 0.000 0.960 25 R CB -0.572 29.740 30.300 0.020 0.000 0.858 25 R HN 0.241 nan 8.270 nan 0.000 0.439 26 A N 1.278 124.121 122.820 0.039 0.000 1.851 26 A HA -0.177 4.140 4.320 -0.006 0.000 0.216 26 A C 2.452 180.070 177.584 0.058 0.000 1.195 26 A CA 2.227 54.292 52.037 0.048 0.000 0.622 26 A CB -1.023 18.009 19.000 0.054 0.000 0.831 26 A HN 0.265 nan 8.150 nan 0.000 0.444 27 V N -2.116 117.837 119.914 0.064 0.000 2.469 27 V HA -0.117 4.000 4.120 -0.006 0.000 0.251 27 V C 2.526 178.653 176.094 0.056 0.000 1.064 27 V CA 2.006 64.348 62.300 0.069 0.000 1.066 27 V CB -1.683 30.180 31.823 0.066 0.000 0.667 27 V HN 0.586 nan 8.190 nan 0.000 0.461 28 A N 0.909 123.754 122.820 0.042 0.000 1.877 28 A HA -0.061 4.255 4.320 -0.006 0.000 0.216 28 A C 2.224 179.835 177.584 0.045 0.000 1.186 28 A CA 2.131 54.189 52.037 0.035 0.000 0.620 28 A CB -0.659 18.354 19.000 0.022 0.000 0.822 28 A HN 0.547 nan 8.150 nan 0.000 0.443 29 I N -0.219 120.379 120.570 0.047 0.000 2.099 29 I HA -0.341 3.826 4.170 -0.006 0.000 0.239 29 I C 3.051 179.209 176.117 0.067 0.000 1.066 29 I CA 1.245 62.578 61.300 0.054 0.000 1.324 29 I CB -0.459 37.570 38.000 0.047 0.000 1.037 29 I HN 0.380 nan 8.210 nan 0.000 0.401 30 A N 0.566 123.428 122.820 0.069 0.000 1.903 30 A HA -0.284 4.033 4.320 -0.006 0.000 0.219 30 A C 2.260 179.895 177.584 0.086 0.000 1.191 30 A CA 2.189 54.275 52.037 0.081 0.000 0.638 30 A CB -1.007 18.047 19.000 0.089 0.000 0.823 30 A HN 0.434 nan 8.150 nan 0.000 0.451 31 L N -0.640 120.631 121.223 0.079 0.000 2.005 31 L HA -0.088 4.248 4.340 -0.006 0.000 0.207 31 L C 2.435 179.366 176.870 0.101 0.000 1.072 31 L CA 2.560 57.448 54.840 0.081 0.000 0.744 31 L CB -0.622 41.473 42.059 0.061 0.000 0.895 31 L HN 0.394 nan 8.230 nan 0.000 0.433 32 R N 0.241 120.800 120.500 0.097 0.000 2.091 32 R HA -0.229 4.108 4.340 -0.006 0.000 0.238 32 R C 2.100 178.520 176.300 0.199 0.000 1.136 32 R CA 1.934 58.118 56.100 0.141 0.000 0.959 32 R CB -1.162 29.199 30.300 0.102 0.000 0.856 32 R HN 0.520 nan 8.270 nan 0.000 0.437 33 N N -0.037 118.745 118.700 0.136 0.000 2.258 33 N HA -0.149 4.588 4.740 -0.006 0.000 0.187 33 N C 1.325 176.891 175.510 0.094 0.000 1.012 33 N CA 1.359 54.475 53.050 0.110 0.000 0.870 33 N CB 0.009 38.545 38.487 0.081 0.000 0.977 33 N HN 0.278 nan 8.380 nan 0.000 0.434 34 R N -1.799 118.767 120.500 0.111 0.000 2.153 34 R HA -0.083 4.253 4.340 -0.006 0.000 0.218 34 R C 1.668 178.020 176.300 0.087 0.000 1.072 34 R CA 0.931 57.075 56.100 0.073 0.000 0.990 34 R CB -0.314 30.034 30.300 0.080 0.000 0.889 34 R HN 0.430 nan 8.270 nan 0.000 0.452 35 W N 2.109 123.405 121.300 -0.006 0.000 2.418 35 W HA -0.053 4.603 4.660 -0.006 0.000 0.292 35 W C 1.822 178.335 176.519 -0.010 0.000 1.213 35 W CA 0.976 58.317 57.345 -0.007 0.000 1.283 35 W CB 0.049 29.509 29.460 -0.001 0.000 1.119 35 W HN -0.168 nan 8.180 nan 0.000 0.542 36 R N 0.195 120.675 120.500 -0.033 0.000 2.075 36 R HA -0.047 4.290 4.340 -0.006 0.000 0.232 36 R C 1.764 177.908 176.300 -0.260 0.000 1.126 36 R CA 0.746 56.704 56.100 -0.236 0.000 0.963 36 R CB -0.548 29.759 30.300 0.011 0.000 0.858 36 R HN 0.013 nan 8.270 nan 0.000 0.435 40 L N 1.985 123.095 121.223 -0.189 0.000 2.444 40 L HA 0.082 4.419 4.340 -0.006 0.000 0.251 40 L C 0.619 177.439 176.870 -0.083 0.000 1.247 40 L CA 0.519 55.289 54.840 -0.117 0.000 0.825 40 L CB 0.000 42.001 42.059 -0.098 0.000 1.129 40 L HN 0.028 nan 8.230 nan 0.000 0.527 41 Q N -0.397 119.374 119.800 -0.050 0.000 2.399 41 Q HA 0.304 4.640 4.340 -0.006 0.000 0.276 41 Q C -1.131 174.874 176.000 0.007 0.000 1.098 41 Q CA -1.051 54.737 55.803 -0.024 0.000 0.827 41 Q CB 2.199 30.925 28.738 -0.021 0.000 1.386 41 Q HN 0.367 nan 8.270 nan 0.000 0.443 42 E N 2.269 122.491 120.200 0.036 0.000 2.415 42 E HA -0.009 4.338 4.350 -0.006 0.000 0.262 42 E C -1.474 175.169 176.600 0.072 0.000 1.038 42 E CA -0.990 55.467 56.400 0.096 0.000 0.921 42 E CB 0.359 30.112 29.700 0.087 0.000 0.950 42 E HN 0.483 nan 8.360 nan 0.000 0.438 43 P HA -0.065 nan 4.420 nan 0.000 0.221 43 P C 1.470 178.765 177.300 -0.008 0.000 1.155 43 P CA 0.264 63.486 63.100 0.204 0.000 0.812 43 P CB 0.285 32.095 31.700 0.182 0.000 0.801 44 L N 0.599 121.795 121.223 -0.044 0.000 2.302 44 L HA -0.181 4.155 4.340 -0.006 0.000 0.218 44 L C 2.792 179.609 176.870 -0.089 0.000 1.100 44 L CA 1.653 56.440 54.840 -0.088 0.000 0.774 44 L CB -0.979 41.050 42.059 -0.051 0.000 0.896 44 L HN -0.080 nan 8.230 nan 0.000 0.439 45 R N -1.230 119.254 120.500 -0.027 0.000 2.064 45 R HA -0.171 4.166 4.340 -0.006 0.000 0.228 45 R C 2.478 178.792 176.300 0.024 0.000 1.144 45 R CA 1.599 57.693 56.100 -0.011 0.000 0.932 45 R CB -0.445 29.870 30.300 0.024 0.000 0.833 45 R HN 0.698 nan 8.270 nan 0.000 0.429 46 H N -0.361 118.746 119.070 0.062 0.000 2.495 46 H HA 0.026 4.578 4.556 -0.006 0.000 0.287 46 H C 1.296 176.729 175.328 0.174 0.000 1.033 46 H CA 0.700 56.867 56.048 0.198 0.000 1.307 46 H CB -0.099 29.759 29.762 0.159 0.000 1.401 46 H HN 0.275 nan 8.280 nan 0.000 0.555 47 E N 1.454 121.306 120.200 -0.579 0.000 2.058 47 E HA -0.051 4.296 4.350 -0.006 0.000 0.194 47 E C 0.740 177.276 176.600 -0.106 0.000 0.997 47 E CA 0.551 56.714 56.400 -0.394 0.000 0.801 47 E CB -0.189 29.310 29.700 -0.334 0.000 0.746 47 E HN 0.222 nan 8.360 nan 0.000 0.450 48 V N 3.067 122.957 119.914 -0.040 0.000 2.521 48 V HA -0.004 4.112 4.120 -0.006 0.000 0.286 48 V C 0.765 176.934 176.094 0.124 0.000 1.034 48 V CA 0.238 62.551 62.300 0.021 0.000 1.045 48 V CB 0.724 32.547 31.823 -0.001 0.000 0.974 48 V HN 0.276 nan 8.190 nan 0.000 0.480 49 T N 4.288 118.898 114.554 0.094 0.000 2.934 49 T HA 0.572 4.918 4.350 -0.006 0.000 0.283 49 T C -2.592 172.187 174.700 0.131 0.000 1.005 49 T CA -2.203 59.973 62.100 0.127 0.000 1.041 49 T CB 1.549 70.446 68.868 0.049 0.000 1.042 49 T HN 0.424 nan 8.240 nan 0.000 0.505 50 P HA 0.152 nan 4.420 nan 0.000 0.266 50 P C -0.266 177.102 177.300 0.114 0.000 1.195 50 P CA -0.308 62.884 63.100 0.153 0.000 0.768 50 P CB 0.316 32.136 31.700 0.201 0.000 0.838 51 K N 3.239 123.699 120.400 0.100 0.000 2.307 51 K HA 0.164 4.481 4.320 -0.006 0.000 0.240 51 K C 0.006 176.662 176.600 0.093 0.000 1.214 51 K CA -0.215 56.120 56.287 0.079 0.000 1.149 51 K CB -0.470 32.070 32.500 0.067 0.000 1.668 51 K HN 0.438 nan 8.250 nan 0.000 0.314 52 N N 1.733 120.497 118.700 0.106 0.000 2.305 52 N HA 0.035 4.771 4.740 -0.006 0.000 0.232 52 N C 0.311 175.876 175.510 0.093 0.000 1.274 52 N CA 0.559 53.686 53.050 0.128 0.000 0.870 52 N CB 0.789 39.355 38.487 0.132 0.000 1.105 52 N HN 0.291 nan 8.380 nan 0.000 0.436 53 I N 0.963 121.596 120.570 0.105 0.000 2.569 53 I HA 0.328 4.495 4.170 -0.006 0.000 0.296 53 I C -0.165 175.992 176.117 0.066 0.000 1.028 53 I CA -0.844 60.505 61.300 0.082 0.000 1.082 53 I CB 1.920 39.983 38.000 0.104 0.000 1.264 53 I HN 0.269 nan 8.210 nan 0.000 0.429 57 G N 5.527 114.424 108.800 0.161 0.000 2.601 57 G HA2 0.705 4.662 3.960 -0.006 0.000 0.291 57 G HA3 0.705 4.662 3.960 -0.006 0.000 0.291 57 G C -3.454 171.514 174.900 0.113 0.000 1.456 57 G CA -0.924 44.248 45.100 0.120 0.000 0.804 57 G HN 0.223 nan 8.290 nan 0.000 0.499 58 P HA 0.271 nan 4.420 nan 0.000 0.274 58 P C 0.427 177.775 177.300 0.079 0.000 1.231 58 P CA 0.039 63.183 63.100 0.073 0.000 0.790 58 P CB 1.264 32.998 31.700 0.056 0.000 0.951 59 T N 0.467 115.063 114.554 0.070 0.000 2.946 59 T HA 0.290 4.637 4.350 -0.006 0.000 0.311 59 T C 1.322 176.071 174.700 0.082 0.000 1.063 59 T CA 1.537 63.681 62.100 0.074 0.000 1.139 59 T CB -1.160 67.742 68.868 0.056 0.000 0.994 59 T HN 0.823 nan 8.240 nan 0.000 0.547 60 G N 2.133 110.987 108.800 0.091 0.000 2.176 60 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.253 60 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.253 60 G C 0.790 175.768 174.900 0.129 0.000 0.979 60 G CA 0.576 45.743 45.100 0.111 0.000 0.641 60 G HN 1.795 nan 8.290 nan 0.000 0.530 61 V N -2.459 117.519 119.914 0.106 0.000 3.608 61 V HA 0.628 4.745 4.120 -0.006 0.000 0.269 61 V C 1.751 177.894 176.094 0.083 0.000 1.245 61 V CA 1.550 63.907 62.300 0.094 0.000 1.138 61 V CB 0.136 32.005 31.823 0.076 0.000 0.841 61 V HN 2.165 nan 8.190 nan 0.000 0.451 62 G N 0.182 109.029 108.800 0.079 0.000 2.205 62 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.180 62 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.180 62 G C 0.708 175.632 174.900 0.041 0.000 1.004 62 G CA 0.254 45.386 45.100 0.053 0.000 0.670 62 G HN 0.433 nan 8.290 nan 0.000 0.496 63 K N 0.033 120.485 120.400 0.086 0.000 2.015 63 K HA -0.128 4.189 4.320 -0.006 0.000 0.216 63 K C 2.547 179.148 176.600 0.001 0.000 1.052 63 K CA 2.165 58.541 56.287 0.148 0.000 0.937 63 K CB -0.422 32.244 32.500 0.276 0.000 0.719 63 K HN 0.319 nan 8.250 nan 0.000 0.446 64 T N 0.812 115.270 114.554 -0.160 0.000 2.746 64 T HA -0.160 4.186 4.350 -0.006 0.000 0.267 64 T C 1.742 176.191 174.700 -0.417 0.000 1.039 64 T CA 1.554 63.284 62.100 -0.615 0.000 1.142 64 T CB -0.217 68.414 68.868 -0.395 0.000 0.866 64 T HN 0.261 nan 8.240 nan 0.000 0.444 65 E N 1.108 121.183 120.200 -0.208 0.000 2.065 65 E HA -0.134 4.213 4.350 -0.006 0.000 0.201 65 E C 1.996 178.483 176.600 -0.188 0.000 1.016 65 E CA 1.293 57.592 56.400 -0.168 0.000 0.818 65 E CB -0.589 29.071 29.700 -0.067 0.000 0.749 65 E HN 0.506 nan 8.360 nan 0.000 0.453 66 I N 0.144 120.644 120.570 -0.117 0.000 2.118 66 I HA -0.376 3.790 4.170 -0.006 0.000 0.241 66 I C 2.369 178.402 176.117 -0.140 0.000 1.070 66 I CA 1.385 62.636 61.300 -0.080 0.000 1.327 66 I CB -0.505 37.496 38.000 0.001 0.000 1.034 66 I HN 0.228 nan 8.210 nan 0.000 0.405 67 A N 0.603 123.316 122.820 -0.178 0.000 1.877 67 A HA -0.218 4.098 4.320 -0.006 0.000 0.216 67 A C 2.394 179.602 177.584 -0.627 0.000 1.186 67 A CA 1.574 53.492 52.037 -0.198 0.000 0.620 67 A CB -0.620 18.384 19.000 0.008 0.000 0.822 67 A HN 0.313 nan 8.150 nan 0.000 0.443 68 R N -1.024 118.986 120.500 -0.818 0.000 2.080 68 R HA -0.127 4.210 4.340 -0.006 0.000 0.236 68 R C 2.472 178.423 176.300 -0.582 0.000 1.137 68 R CA 1.528 57.047 56.100 -0.967 0.000 0.943 68 R CB -0.339 29.617 30.300 -0.573 0.000 0.846 68 R HN 0.341 nan 8.270 nan 0.000 0.431 69 R N 0.795 121.059 120.500 -0.392 0.000 2.091 69 R HA -0.143 4.194 4.340 -0.006 0.000 0.238 69 R C 2.322 178.482 176.300 -0.233 0.000 1.136 69 R CA 1.030 56.943 56.100 -0.311 0.000 0.959 69 R CB -1.046 29.101 30.300 -0.255 0.000 0.856 69 R HN 0.205 nan 8.270 nan 0.000 0.437 70 L N 0.937 122.042 121.223 -0.197 0.000 2.012 70 L HA -0.147 4.190 4.340 -0.006 0.000 0.210 70 L C 2.254 179.054 176.870 -0.116 0.000 1.073 70 L CA 2.224 56.997 54.840 -0.111 0.000 0.748 70 L CB -0.775 41.250 42.059 -0.056 0.000 0.891 70 L HN 0.180 nan 8.230 nan 0.000 0.431 71 A N -0.577 122.121 122.820 -0.204 0.000 1.883 71 A HA -0.227 4.090 4.320 -0.006 0.000 0.217 71 A C 2.321 179.839 177.584 -0.109 0.000 1.186 71 A CA 2.013 53.967 52.037 -0.139 0.000 0.624 71 A CB -0.554 18.285 19.000 -0.270 0.000 0.822 71 A HN 0.497 nan 8.150 nan 0.000 0.444 72 K N -0.327 119.972 120.400 -0.168 0.000 1.991 72 K HA -0.176 4.141 4.320 -0.006 0.000 0.212 72 K C 1.973 178.526 176.600 -0.079 0.000 1.049 72 K CA 1.720 57.933 56.287 -0.123 0.000 0.932 72 K CB -0.792 31.607 32.500 -0.168 0.000 0.717 72 K HN 0.632 nan 8.250 nan 0.000 0.441 73 L N -0.939 120.234 121.223 -0.083 0.000 2.261 73 L HA -0.046 4.290 4.340 -0.006 0.000 0.216 73 L C 1.850 178.706 176.870 -0.024 0.000 1.114 73 L CA 1.907 56.722 54.840 -0.042 0.000 0.777 73 L CB -0.567 41.474 42.059 -0.030 0.000 0.910 73 L HN -0.020 nan 8.230 nan 0.000 0.440 74 A N -0.680 122.126 122.820 -0.023 0.000 2.423 74 A HA 0.194 4.511 4.320 -0.006 0.000 0.246 74 A C 0.609 178.197 177.584 0.006 0.000 1.278 74 A CA -0.207 51.830 52.037 -0.000 0.000 0.903 74 A CB -0.592 18.416 19.000 0.013 0.000 0.997 74 A HN 0.554 nan 8.150 nan 0.000 0.510 75 N N -0.196 118.501 118.700 -0.005 0.000 2.698 75 N HA -0.197 4.539 4.740 -0.006 0.000 0.258 75 N C 0.031 175.551 175.510 0.015 0.000 0.978 75 N CA 1.108 54.159 53.050 0.002 0.000 0.777 75 N CB -1.306 37.184 38.487 0.005 0.000 0.907 75 N HN 0.797 nan 8.380 nan 0.000 0.543 76 A N -0.041 122.792 122.820 0.023 0.000 2.374 76 A HA 0.744 5.060 4.320 -0.006 0.000 0.317 76 A C -2.458 175.165 177.584 0.065 0.000 1.094 76 A CA -1.607 50.455 52.037 0.043 0.000 0.765 76 A CB 1.428 20.461 19.000 0.054 0.000 1.268 76 A HN -0.067 nan 8.150 nan 0.000 0.438 77 P HA 0.308 nan 4.420 nan 0.000 0.271 77 P C -0.923 176.447 177.300 0.116 0.000 1.233 77 P CA 0.352 63.486 63.100 0.057 0.000 0.764 77 P CB 0.122 31.827 31.700 0.008 0.000 0.825 78 F N 4.739 124.669 119.950 -0.034 0.000 2.535 78 F HA 0.778 5.301 4.527 -0.005 0.000 0.367 78 F C -0.447 175.342 175.800 -0.019 0.000 1.096 78 F CA -1.085 56.898 58.000 -0.028 0.000 1.088 78 F CB 1.119 40.102 39.000 -0.029 0.000 1.387 78 F HN 0.162 nan 8.300 nan 0.000 0.494 79 I N 3.206 123.130 120.570 -1.077 0.000 2.710 79 I HA 0.116 4.283 4.170 -0.006 0.000 0.288 79 I C -1.938 173.700 176.117 -0.799 0.000 1.683 79 I CA -0.447 60.472 61.300 -0.636 0.000 1.107 79 I CB 1.129 38.950 38.000 -0.298 0.000 1.590 79 I HN 0.708 nan 8.210 nan 0.000 0.448 80 K N 6.209 126.404 120.400 -0.343 0.000 2.118 80 K HA 0.844 5.161 4.320 -0.006 0.000 0.254 80 K C -1.588 175.033 176.600 0.035 0.000 0.961 80 K CA -0.526 55.746 56.287 -0.024 0.000 0.876 80 K CB 2.316 34.918 32.500 0.169 0.000 1.077 80 K HN 0.463 nan 8.250 nan 0.000 0.440 81 V N 1.890 121.874 119.914 0.116 0.000 2.950 81 V HA 0.269 4.385 4.120 -0.006 0.000 0.295 81 V C -1.981 174.199 176.094 0.144 0.000 1.297 81 V CA -0.713 61.657 62.300 0.117 0.000 0.962 81 V CB 2.017 33.931 31.823 0.151 0.000 1.081 81 V HN 0.868 nan 8.190 nan 0.000 0.432 82 E N 4.016 124.287 120.200 0.118 0.000 2.129 82 E HA 0.648 4.995 4.350 -0.006 0.000 0.283 82 E C 1.102 177.802 176.600 0.167 0.000 1.080 82 E CA 0.674 57.137 56.400 0.105 0.000 0.867 82 E CB 1.531 31.262 29.700 0.052 0.000 1.056 82 E HN 0.956 nan 8.360 nan 0.000 0.404 83 A N 3.135 126.057 122.820 0.169 0.000 1.927 83 A HA -0.305 4.012 4.320 -0.006 0.000 0.220 83 A C 2.230 179.966 177.584 0.254 0.000 1.185 83 A CA 2.522 54.696 52.037 0.230 0.000 0.639 83 A CB -1.237 17.815 19.000 0.087 0.000 0.820 83 A HN 0.731 nan 8.150 nan 0.000 0.451 84 T N -1.275 113.352 114.554 0.122 0.000 2.778 84 T HA -0.289 4.057 4.350 -0.006 0.000 0.269 84 T C 1.819 176.560 174.700 0.069 0.000 1.050 84 T CA 2.077 64.225 62.100 0.081 0.000 1.137 84 T CB -0.526 68.361 68.868 0.033 0.000 0.860 84 T HN 0.621 nan 8.240 nan 0.000 0.468 85 K N 0.130 120.532 120.400 0.005 0.000 2.173 85 K HA -0.153 4.164 4.320 -0.006 0.000 0.207 85 K C 1.092 177.506 176.600 -0.310 0.000 1.046 85 K CA 1.661 57.814 56.287 -0.224 0.000 0.929 85 K CB -0.439 31.785 32.500 -0.460 0.000 0.720 85 K HN 0.562 nan 8.250 nan 0.000 0.453 86 F N -0.041 119.958 119.950 0.082 0.000 2.692 86 F HA 0.108 4.631 4.527 -0.007 0.000 0.303 86 F C 1.626 177.562 175.800 0.226 0.000 1.114 86 F CA 0.209 58.326 58.000 0.195 0.000 1.361 86 F CB 0.608 39.752 39.000 0.239 0.000 1.063 86 F HN -0.030 nan 8.300 nan 0.000 0.550 87 T N -1.802 112.888 114.554 0.225 0.000 3.019 87 T HA -0.017 4.330 4.350 -0.006 0.000 0.247 87 T C 0.530 175.290 174.700 0.100 0.000 0.992 87 T CA -0.293 61.896 62.100 0.148 0.000 1.036 87 T CB -0.110 68.815 68.868 0.095 0.000 1.063 87 T HN 0.288 nan 8.240 nan 0.000 0.476 88 E N 4.364 124.602 120.200 0.064 0.000 2.966 88 E HA 0.055 4.401 4.350 -0.006 0.000 0.254 88 E C 0.248 176.878 176.600 0.050 0.000 0.923 88 E CA -0.413 56.008 56.400 0.035 0.000 0.960 88 E CB -0.049 29.652 29.700 0.002 0.000 0.901 88 E HN 0.298 nan 8.360 nan 0.000 0.525 89 V N 2.298 122.235 119.914 0.038 0.000 2.810 89 V HA 0.129 4.246 4.120 -0.006 0.000 0.290 89 V C 1.090 177.212 176.094 0.048 0.000 1.029 89 V CA 0.913 63.237 62.300 0.040 0.000 1.219 89 V CB -0.808 31.029 31.823 0.023 0.000 0.829 89 V HN 1.056 nan 8.190 nan 0.000 0.457 90 G N 3.250 112.097 108.800 0.079 0.000 3.154 90 G HA2 -0.078 3.878 3.960 -0.006 0.000 0.114 90 G HA3 -0.078 3.878 3.960 -0.006 0.000 0.114 90 G C 0.165 175.173 174.900 0.179 0.000 2.421 90 G CA 0.180 45.332 45.100 0.087 0.000 1.271 90 G HN 1.877 nan 8.290 nan 0.000 0.371 91 Y N -0.115 120.186 120.300 0.001 0.000 4.753 91 Y HA -0.269 4.278 4.550 -0.006 0.000 0.232 91 Y C 0.989 176.899 175.900 0.016 0.000 1.029 91 Y CA 1.302 59.413 58.100 0.018 0.000 1.996 91 Y CB -1.327 37.161 38.460 0.047 0.000 1.602 91 Y HN 0.686 nan 8.280 nan 0.000 0.621 92 V N -0.010 119.928 119.914 0.041 0.000 3.067 92 V HA 0.406 4.523 4.120 -0.006 0.000 0.388 92 V C 1.262 177.324 176.094 -0.052 0.000 1.330 92 V CA 1.043 63.349 62.300 0.011 0.000 1.501 92 V CB -0.168 31.672 31.823 0.029 0.000 1.382 92 V HN 0.633 nan 8.190 nan 0.000 0.532 93 G N 0.425 109.147 108.800 -0.130 0.000 2.553 93 G HA2 0.326 4.283 3.960 -0.006 0.000 0.190 93 G HA3 0.326 4.283 3.960 -0.006 0.000 0.190 93 G C 0.096 174.905 174.900 -0.153 0.000 1.217 93 G CA -0.158 44.864 45.100 -0.130 0.000 0.654 93 G HN 0.413 nan 8.290 nan 0.000 0.727 94 K N 0.859 121.113 120.400 -0.243 0.000 2.561 94 K HA 0.385 4.702 4.320 -0.006 0.000 0.254 94 K C -1.185 175.260 176.600 -0.258 0.000 0.942 94 K CA -0.496 55.678 56.287 -0.188 0.000 0.818 94 K CB 2.798 35.230 32.500 -0.114 0.000 1.306 94 K HN 0.315 nan 8.250 nan 0.000 0.435 95 E N 0.600 120.717 120.200 -0.138 0.000 3.601 95 E HA 0.078 4.425 4.350 -0.006 0.000 0.273 95 E C 1.251 178.057 176.600 0.343 0.000 1.368 95 E CA -0.609 55.799 56.400 0.014 0.000 1.286 95 E CB -0.015 29.773 29.700 0.147 0.000 1.383 95 E HN 0.286 nan 8.360 nan 0.000 0.746 96 V N -1.839 118.172 119.914 0.163 0.000 2.594 96 V HA -0.217 3.900 4.120 -0.006 0.000 0.253 96 V C 0.864 176.987 176.094 0.048 0.000 1.069 96 V CA 2.076 64.330 62.300 -0.076 0.000 1.082 96 V CB -0.735 30.969 31.823 -0.199 0.000 0.680 96 V HN 0.397 nan 8.190 nan 0.000 0.469 97 D N 1.742 122.187 120.400 0.074 0.000 2.263 97 D HA -0.123 4.514 4.640 -0.006 0.000 0.208 97 D C 2.457 178.799 176.300 0.070 0.000 0.971 97 D CA 1.588 55.624 54.000 0.062 0.000 0.867 97 D CB -0.229 40.603 40.800 0.053 0.000 0.929 97 D HN 0.760 nan 8.370 nan 0.000 0.492 98 S N 0.307 116.067 115.700 0.100 0.000 2.370 98 S HA -0.220 4.247 4.470 -0.006 0.000 0.226 98 S C 2.081 176.728 174.600 0.078 0.000 1.033 98 S CA 0.732 58.980 58.200 0.081 0.000 1.011 98 S CB -0.747 62.504 63.200 0.086 0.000 0.852 98 S HN 0.301 nan 8.310 nan 0.000 0.457 99 I N 1.782 122.423 120.570 0.118 0.000 2.091 99 I HA -0.205 3.962 4.170 -0.006 0.000 0.239 99 I C 2.447 178.579 176.117 0.025 0.000 1.061 99 I CA 1.512 62.858 61.300 0.078 0.000 1.317 99 I CB -0.599 37.456 38.000 0.091 0.000 1.031 99 I HN 0.281 nan 8.210 nan 0.000 0.401 100 I N 0.449 121.041 120.570 0.036 0.000 2.264 100 I HA -0.263 3.904 4.170 -0.006 0.000 0.248 100 I C 2.658 178.780 176.117 0.008 0.000 1.111 100 I CA 1.605 62.916 61.300 0.020 0.000 1.382 100 I CB -1.339 36.685 38.000 0.040 0.000 1.060 100 I HN 0.294 nan 8.210 nan 0.000 0.418 101 R N 0.608 121.120 120.500 0.020 0.000 2.061 101 R HA -0.157 4.180 4.340 -0.006 0.000 0.230 101 R C 2.016 178.313 176.300 -0.006 0.000 1.140 101 R CA 1.581 57.690 56.100 0.016 0.000 0.940 101 R CB -0.181 30.136 30.300 0.030 0.000 0.839 101 R HN 0.321 nan 8.270 nan 0.000 0.429 102 D N 0.919 121.317 120.400 -0.003 0.000 2.205 102 D HA -0.241 4.395 4.640 -0.006 0.000 0.190 102 D C 1.825 178.100 176.300 -0.042 0.000 1.002 102 D CA 1.275 55.264 54.000 -0.018 0.000 0.848 102 D CB -0.577 40.214 40.800 -0.015 0.000 0.975 102 D HN 0.056 nan 8.370 nan 0.000 0.449 103 L N 0.779 121.971 121.223 -0.052 0.000 2.089 103 L HA -0.216 4.120 4.340 -0.006 0.000 0.213 103 L C 2.154 178.982 176.870 -0.070 0.000 1.079 103 L CA 1.957 56.755 54.840 -0.070 0.000 0.758 103 L CB -0.881 41.124 42.059 -0.090 0.000 0.891 103 L HN 0.024 nan 8.230 nan 0.000 0.433 104 T N -1.021 113.490 114.554 -0.071 0.000 2.812 104 T HA -0.131 4.216 4.350 -0.006 0.000 0.264 104 T C 1.521 176.093 174.700 -0.213 0.000 1.042 104 T CA 1.189 63.223 62.100 -0.110 0.000 1.140 104 T CB -0.354 68.466 68.868 -0.080 0.000 0.870 104 T HN 0.404 nan 8.240 nan 0.000 0.445 105 D N 1.475 121.765 120.400 -0.185 0.000 2.103 105 D HA -0.079 4.558 4.640 -0.006 0.000 0.190 105 D C 2.482 178.686 176.300 -0.159 0.000 0.997 105 D CA 1.320 55.191 54.000 -0.215 0.000 0.833 105 D CB -0.414 40.343 40.800 -0.072 0.000 0.961 105 D HN 0.267 nan 8.370 nan 0.000 0.447 106 S N 1.046 116.694 115.700 -0.087 0.000 2.374 106 S HA -0.122 4.345 4.470 -0.006 0.000 0.227 106 S C 1.299 175.867 174.600 -0.053 0.000 1.037 106 S CA 0.938 59.109 58.200 -0.047 0.000 1.024 106 S CB -0.333 62.855 63.200 -0.020 0.000 0.861 106 S HN 0.450 nan 8.310 nan 0.000 0.456 110 L N 0.654 121.875 121.223 -0.005 0.000 2.537 110 L HA 0.253 4.590 4.340 -0.006 0.000 0.224 110 L C 1.184 178.057 176.870 0.006 0.000 1.065 110 L CA 0.630 55.471 54.840 0.001 0.000 0.860 110 L CB 1.014 43.073 42.059 0.001 0.000 1.086 110 L HN 0.021 nan 8.230 nan 0.000 0.482 111 V N -0.915 119.003 119.914 0.007 0.000 3.354 111 V HA 0.063 4.179 4.120 -0.006 0.000 0.258 111 V C 2.346 178.450 176.094 0.017 0.000 1.159 111 V CA 0.710 63.019 62.300 0.013 0.000 1.125 111 V CB -0.435 31.399 31.823 0.017 0.000 0.774 111 V HN 0.300 nan 8.190 nan 0.000 0.464 112 R N 0.452 120.963 120.500 0.018 0.000 2.072 112 R HA -0.086 4.251 4.340 -0.006 0.000 0.221 112 R C 2.437 178.746 176.300 0.015 0.000 1.166 112 R CA 1.630 57.742 56.100 0.021 0.000 0.917 112 R CB -0.486 29.830 30.300 0.026 0.000 0.815 112 R HN 0.465 nan 8.270 nan 0.000 0.444 113 Q N 0.610 120.417 119.800 0.012 0.000 2.197 113 Q HA -0.248 4.088 4.340 -0.006 0.000 0.207 113 Q C 1.659 177.664 176.000 0.007 0.000 0.984 113 Q CA 1.320 57.128 55.803 0.008 0.000 0.869 113 Q CB -0.095 28.646 28.738 0.006 0.000 0.906 113 Q HN 0.381 nan 8.270 nan 0.000 0.426 114 Q N -0.219 119.585 119.800 0.008 0.000 2.329 114 Q HA -0.084 4.252 4.340 -0.006 0.000 0.208 114 Q C 0.487 176.493 176.000 0.009 0.000 0.934 114 Q CA 0.293 56.101 55.803 0.007 0.000 0.951 114 Q CB 0.449 29.192 28.738 0.007 0.000 1.017 114 Q HN 0.158 nan 8.270 nan 0.000 0.490 115 E N -1.011 119.195 120.200 0.010 0.000 3.293 115 E HA 0.132 4.478 4.350 -0.006 0.000 0.218 115 E C 1.166 177.772 176.600 0.010 0.000 1.112 115 E CA 0.153 56.560 56.400 0.011 0.000 1.642 115 E CB -0.172 29.536 29.700 0.014 0.000 1.630 115 E HN 0.314 nan 8.360 nan 0.000 0.820 116 I N 1.031 121.607 120.570 0.010 0.000 2.502 116 I HA -0.177 3.989 4.170 -0.006 0.000 0.258 116 I C 1.057 177.177 176.117 0.006 0.000 1.172 116 I CA 1.457 62.762 61.300 0.009 0.000 1.430 116 I CB -0.110 37.896 38.000 0.009 0.000 1.086 116 I HN 0.116 nan 8.210 nan 0.000 0.440 117 A N -0.588 122.235 122.820 0.006 0.000 2.643 117 A HA 0.231 4.548 4.320 -0.006 0.000 0.295 117 A C 1.282 178.869 177.584 0.004 0.000 1.065 117 A CA -0.345 51.695 52.037 0.004 0.000 0.986 117 A CB 0.218 19.220 19.000 0.002 0.000 1.212 117 A HN 0.023 nan 8.150 nan 0.000 0.516 118 K N -0.035 120.368 120.400 0.005 0.000 2.639 118 K HA 0.129 4.446 4.320 -0.006 0.000 0.242 118 K C 0.804 177.408 176.600 0.006 0.000 1.386 118 K CA 0.191 56.482 56.287 0.006 0.000 0.780 118 K CB -0.264 32.241 32.500 0.007 0.000 1.790 118 K HN 0.338 nan 8.250 nan 0.000 0.369 119 N N 2.529 121.233 118.700 0.007 0.000 2.575 119 N HA -0.099 4.637 4.740 -0.006 0.000 0.192 119 N C 0.417 175.931 175.510 0.006 0.000 1.200 119 N CA 0.193 53.247 53.050 0.007 0.000 0.897 119 N CB 0.118 38.610 38.487 0.009 0.000 0.990 119 N HN 0.243 nan 8.380 nan 0.000 0.449 120 R N -0.184 120.319 120.500 0.006 0.000 3.298 120 R HA 0.259 4.595 4.340 -0.006 0.000 0.249 120 R C 0.931 177.234 176.300 0.004 0.000 1.563 120 R CA 0.103 56.206 56.100 0.005 0.000 1.378 120 R CB -0.333 29.970 30.300 0.005 0.000 1.250 120 R HN -0.069 nan 8.270 nan 0.000 0.580 121 A N 1.276 124.098 122.820 0.004 0.000 2.276 121 A HA -0.019 4.298 4.320 -0.006 0.000 0.205 121 A C 0.654 178.239 177.584 0.003 0.000 1.234 121 A CA 0.318 52.357 52.037 0.003 0.000 0.797 121 A CB -0.195 18.808 19.000 0.004 0.000 0.769 121 A HN 0.481 nan 8.150 nan 0.000 0.491 122 R N -1.357 119.145 120.500 0.003 0.000 2.635 122 R HA 0.272 4.609 4.340 -0.006 0.000 0.393 122 R C 0.526 176.827 176.300 0.003 0.000 1.070 122 R CA 0.570 56.671 56.100 0.003 0.000 1.118 122 R CB 0.339 30.641 30.300 0.003 0.000 1.341 122 R HN 0.306 nan 8.270 nan 0.000 0.628 123 A N 0.641 123.463 122.820 0.002 0.000 2.278 123 A HA 0.041 4.358 4.320 -0.006 0.000 0.212 123 A C 0.501 178.086 177.584 0.002 0.000 1.213 123 A CA 0.711 52.750 52.037 0.002 0.000 0.840 123 A CB 0.106 19.107 19.000 0.002 0.000 0.866 123 A HN 0.310 nan 8.150 nan 0.000 0.489 124 E N -1.541 118.660 120.200 0.002 0.000 2.449 124 E HA 0.447 4.794 4.350 -0.006 0.000 0.278 124 E C -0.576 176.025 176.600 0.001 0.000 0.992 124 E CA -0.142 56.258 56.400 0.001 0.000 0.807 124 E CB 0.901 30.601 29.700 0.001 0.000 1.350 124 E HN -0.006 nan 8.360 nan 0.000 0.462 125 D N 0.459 120.860 120.400 0.001 0.000 2.978 125 D HA -0.160 4.477 4.640 -0.006 0.000 0.205 125 D C 0.654 176.955 176.300 0.001 0.000 1.093 125 D CA 1.504 55.505 54.000 0.001 0.000 1.006 125 D CB -1.117 39.684 40.800 0.001 0.000 1.116 125 D HN 0.194 nan 8.370 nan 0.000 0.419 126 V N -1.541 118.374 119.914 0.001 0.000 3.157 126 V HA 0.268 4.384 4.120 -0.006 0.000 0.253 126 V C 2.072 178.167 176.094 0.002 0.000 1.637 126 V CA 0.780 63.081 62.300 0.002 0.000 1.058 126 V CB 0.203 32.028 31.823 0.002 0.000 0.917 126 V HN 0.268 nan 8.190 nan 0.000 0.417 127 A N 0.446 123.267 122.820 0.002 0.000 1.892 127 A HA -0.171 4.146 4.320 -0.006 0.000 0.218 127 A C 1.540 179.125 177.584 0.001 0.000 1.188 127 A CA 2.671 54.709 52.037 0.002 0.000 0.631 127 A CB -0.078 18.923 19.000 0.002 0.000 0.822 127 A HN 0.576 nan 8.150 nan 0.000 0.447 128 E N -3.156 117.044 120.200 0.001 0.000 2.762 128 E HA 0.441 4.787 4.350 -0.006 0.000 0.193 128 E C 0.228 176.829 176.600 0.001 0.000 0.700 128 E CA 0.111 56.511 56.400 0.001 0.000 1.196 128 E CB 0.361 30.062 29.700 0.001 0.000 1.804 128 E HN 0.315 nan 8.360 nan 0.000 0.381 129 E N -0.951 119.250 120.200 0.001 0.000 3.760 129 E HA -0.336 4.010 4.350 -0.006 0.000 0.317 129 E C -0.067 176.533 176.600 0.001 0.000 0.730 129 E CA 1.052 57.453 56.400 0.001 0.000 1.106 129 E CB -1.539 28.161 29.700 0.001 0.000 1.574 129 E HN 0.496 nan 8.360 nan 0.000 0.451 227 I N 0.004 120.575 120.570 0.001 0.000 5.043 227 I HA -0.099 4.068 4.170 -0.006 0.000 0.108 227 I C 0.877 176.995 176.117 0.002 0.000 1.147 227 I CA 1.654 62.955 61.300 0.001 0.000 1.268 227 I CB 0.055 38.056 38.000 0.001 0.000 1.313 227 I HN 0.851 nan 8.210 nan 0.000 0.606 228 D N -0.409 119.992 120.400 0.002 0.000 4.271 228 D HA -0.346 4.290 4.640 -0.006 0.000 0.214 228 D C 1.111 177.413 176.300 0.003 0.000 1.148 228 D CA 2.022 56.024 54.000 0.002 0.000 2.322 228 D CB -1.359 39.442 40.800 0.002 0.000 1.183 228 D HN 0.681 nan 8.370 nan 0.000 0.405 229 D N 0.541 120.943 120.400 0.002 0.000 2.379 229 D HA -0.008 4.628 4.640 -0.006 0.000 0.243 229 D C 1.502 177.804 176.300 0.003 0.000 1.088 229 D CA 1.162 55.164 54.000 0.002 0.000 0.925 229 D CB 0.126 40.927 40.800 0.002 0.000 0.888 229 D HN 0.371 nan 8.370 nan 0.000 0.529 230 E N -0.389 119.813 120.200 0.003 0.000 2.166 230 E HA 0.144 4.491 4.350 -0.006 0.000 0.192 230 E C 1.935 178.537 176.600 0.004 0.000 0.967 230 E CA 0.894 57.296 56.400 0.003 0.000 0.840 230 E CB -0.432 29.269 29.700 0.003 0.000 0.795 230 E HN 0.108 nan 8.360 nan 0.000 0.470 231 A N 1.243 124.065 122.820 0.004 0.000 2.009 231 A HA -0.152 4.165 4.320 -0.006 0.000 0.222 231 A C 2.007 179.595 177.584 0.006 0.000 1.175 231 A CA 1.708 53.749 52.037 0.006 0.000 0.651 231 A CB -1.132 17.872 19.000 0.006 0.000 0.815 231 A HN 0.383 nan 8.150 nan 0.000 0.459 232 A N -0.149 122.674 122.820 0.006 0.000 2.711 232 A HA 0.415 4.732 4.320 -0.006 0.000 0.242 232 A C 0.370 177.957 177.584 0.005 0.000 1.607 232 A CA 0.558 52.598 52.037 0.006 0.000 1.370 232 A CB -0.989 18.013 19.000 0.004 0.000 0.934 232 A HN 0.604 nan 8.150 nan 0.000 0.628 233 K N -1.994 118.409 120.400 0.006 0.000 2.477 233 K HA 0.707 5.024 4.320 -0.006 0.000 0.255 233 K C 0.070 176.674 176.600 0.007 0.000 0.952 233 K CA -0.759 55.532 56.287 0.005 0.000 0.826 233 K CB 0.849 33.352 32.500 0.005 0.000 1.331 233 K HN 0.167 nan 8.250 nan 0.000 0.437 234 L N 0.218 121.445 121.223 0.006 0.000 5.272 234 L HA -0.397 3.940 4.340 -0.006 0.000 0.439 234 L C 1.388 178.263 176.870 0.009 0.000 1.014 234 L CA 1.283 56.128 54.840 0.007 0.000 1.156 234 L CB -1.748 40.316 42.059 0.008 0.000 1.767 234 L HN 0.815 nan 8.230 nan 0.000 0.703 235 I N 0.092 120.668 120.570 0.010 0.000 2.053 235 I HA -0.314 3.853 4.170 -0.006 0.000 0.227 235 I C 1.388 177.513 176.117 0.013 0.000 1.017 235 I CA 2.151 63.459 61.300 0.013 0.000 1.315 235 I CB -0.294 37.714 38.000 0.012 0.000 1.036 235 I HN 0.691 nan 8.210 nan 0.000 0.386 236 N N 0.007 118.713 118.700 0.011 0.000 2.531 236 N HA -0.099 4.638 4.740 -0.006 0.000 0.279 236 N C -2.037 173.480 175.510 0.013 0.000 1.267 236 N CA 0.052 53.108 53.050 0.010 0.000 0.663 236 N CB -0.501 37.992 38.487 0.010 0.000 0.886 236 N HN 0.028 nan 8.380 nan 0.000 0.544 237 P HA -0.161 nan 4.420 nan 0.000 0.221 237 P C 0.877 178.186 177.300 0.014 0.000 1.141 237 P CA 0.926 64.033 63.100 0.011 0.000 0.794 237 P CB 0.205 31.901 31.700 -0.007 0.000 0.764 238 E N -0.785 119.421 120.200 0.011 0.000 2.274 238 E HA -0.169 4.177 4.350 -0.006 0.000 0.194 238 E C 1.773 178.384 176.600 0.020 0.000 0.996 238 E CA 0.962 57.369 56.400 0.012 0.000 0.840 238 E CB 0.057 29.762 29.700 0.008 0.000 0.772 238 E HN 0.316 nan 8.360 nan 0.000 0.491 239 E N 0.114 120.327 120.200 0.021 0.000 2.290 239 E HA -0.015 4.332 4.350 -0.006 0.000 0.197 239 E C 1.868 178.486 176.600 0.031 0.000 0.948 239 E CA 0.058 56.472 56.400 0.023 0.000 0.895 239 E CB -0.199 29.512 29.700 0.018 0.000 0.865 239 E HN 0.040 nan 8.360 nan 0.000 0.486 240 L N 1.314 122.558 121.223 0.035 0.000 1.970 240 L HA -0.111 4.225 4.340 -0.006 0.000 0.212 240 L C 1.992 178.902 176.870 0.068 0.000 1.071 240 L CA 2.059 56.927 54.840 0.047 0.000 0.751 240 L CB -0.403 41.685 42.059 0.050 0.000 0.889 240 L HN 0.028 nan 8.230 nan 0.000 0.432 241 K N -1.191 119.262 120.400 0.090 0.000 2.097 241 K HA -0.260 4.057 4.320 -0.006 0.000 0.206 241 K C 2.035 178.686 176.600 0.085 0.000 1.049 241 K CA 1.382 57.749 56.287 0.135 0.000 0.933 241 K CB -0.274 32.308 32.500 0.138 0.000 0.717 241 K HN 0.321 nan 8.250 nan 0.000 0.442 242 Q N 2.175 122.009 119.800 0.057 0.000 1.998 242 Q HA -0.219 4.117 4.340 -0.006 0.000 0.209 242 Q C 1.599 177.622 176.000 0.038 0.000 1.002 242 Q CA 2.064 57.892 55.803 0.043 0.000 0.858 242 Q CB -0.216 28.541 28.738 0.032 0.000 0.932 242 Q HN 0.165 nan 8.270 nan 0.000 0.416 243 K N -0.272 120.149 120.400 0.034 0.000 2.152 243 K HA -0.092 4.224 4.320 -0.006 0.000 0.206 243 K C 2.055 178.670 176.600 0.025 0.000 1.048 243 K CA 1.019 57.323 56.287 0.028 0.000 0.933 243 K CB -0.317 32.199 32.500 0.025 0.000 0.721 243 K HN 0.370 nan 8.250 nan 0.000 0.447 244 A N 1.403 124.240 122.820 0.027 0.000 1.858 244 A HA -0.171 4.145 4.320 -0.006 0.000 0.216 244 A C 2.028 179.612 177.584 0.001 0.000 1.190 244 A CA 1.398 53.438 52.037 0.005 0.000 0.617 244 A CB -0.442 18.556 19.000 -0.003 0.000 0.827 244 A HN 0.115 nan 8.150 nan 0.000 0.443 245 I N 0.407 120.991 120.570 0.024 0.000 2.454 245 I HA -0.176 3.990 4.170 -0.006 0.000 0.254 245 I C 1.887 178.022 176.117 0.029 0.000 1.156 245 I CA 1.733 63.049 61.300 0.028 0.000 1.433 245 I CB -0.546 37.482 38.000 0.047 0.000 1.082 245 I HN 0.452 nan 8.210 nan 0.000 0.432 246 D N -0.080 120.338 120.400 0.030 0.000 2.183 246 D HA -0.061 4.575 4.640 -0.006 0.000 0.203 246 D C 2.245 178.564 176.300 0.032 0.000 0.969 246 D CA 1.137 55.157 54.000 0.033 0.000 0.842 246 D CB 0.130 40.948 40.800 0.030 0.000 0.957 246 D HN 0.267 nan 8.370 nan 0.000 0.484 247 A N -0.060 122.774 122.820 0.022 0.000 1.832 247 A HA -0.108 4.209 4.320 -0.006 0.000 0.214 247 A C 2.476 180.072 177.584 0.020 0.000 1.200 247 A CA 1.667 53.716 52.037 0.020 0.000 0.610 247 A CB -1.040 17.965 19.000 0.009 0.000 0.842 247 A HN 0.160 nan 8.150 nan 0.000 0.444 248 V N 0.389 120.308 119.914 0.007 0.000 2.324 248 V HA -0.307 3.809 4.120 -0.006 0.000 0.250 248 V C 2.446 178.556 176.094 0.027 0.000 1.060 248 V CA 2.409 64.710 62.300 0.003 0.000 1.042 248 V CB -0.963 30.852 31.823 -0.013 0.000 0.650 248 V HN 0.623 nan 8.190 nan 0.000 0.450 249 E N -0.633 119.593 120.200 0.044 0.000 2.110 249 E HA -0.275 4.072 4.350 -0.006 0.000 0.193 249 E C 2.233 178.900 176.600 0.112 0.000 0.988 249 E CA 1.393 57.839 56.400 0.077 0.000 0.804 249 E CB -0.031 29.715 29.700 0.076 0.000 0.745 249 E HN 0.487 nan 8.360 nan 0.000 0.458 250 Q N -0.637 119.211 119.800 0.080 0.000 2.378 250 Q HA 0.105 4.442 4.340 -0.006 0.000 0.216 250 Q C 0.816 176.853 176.000 0.061 0.000 0.892 250 Q CA 0.507 56.353 55.803 0.072 0.000 0.931 250 Q CB 0.776 29.538 28.738 0.040 0.000 1.086 250 Q HN 0.101 nan 8.270 nan 0.000 0.528 251 N N -1.419 117.312 118.700 0.052 0.000 2.129 251 N HA 0.133 4.870 4.740 -0.006 0.000 0.222 251 N C 0.128 175.660 175.510 0.037 0.000 1.303 251 N CA 0.507 53.586 53.050 0.048 0.000 0.897 251 N CB 0.601 39.114 38.487 0.044 0.000 1.093 251 N HN 0.095 nan 8.380 nan 0.000 0.501 252 G N 1.417 110.226 108.800 0.016 0.000 2.368 252 G HA2 0.255 4.212 3.960 -0.006 0.000 0.233 252 G HA3 0.255 4.212 3.960 -0.006 0.000 0.233 252 G C -0.184 174.682 174.900 -0.056 0.000 1.267 252 G CA 0.178 45.263 45.100 -0.025 0.000 0.873 252 G HN 0.178 nan 8.290 nan 0.000 0.539 253 I N 1.987 122.527 120.570 -0.050 0.000 2.503 253 I HA 0.146 4.312 4.170 -0.006 0.000 0.282 253 I C -0.373 175.616 176.117 -0.215 0.000 1.059 253 I CA -0.697 60.581 61.300 -0.035 0.000 1.081 253 I CB 2.065 40.212 38.000 0.245 0.000 1.210 253 I HN 0.101 nan 8.210 nan 0.000 0.450 254 V N 6.262 125.914 119.914 -0.437 0.000 2.465 254 V HA 0.261 4.377 4.120 -0.006 0.000 0.279 254 V C -0.517 175.448 176.094 -0.217 0.000 1.045 254 V CA -0.369 61.655 62.300 -0.460 0.000 0.938 254 V CB 1.645 33.089 31.823 -0.631 0.000 0.986 254 V HN 0.434 nan 8.190 nan 0.000 0.467 255 F N 6.393 126.133 119.950 -0.349 0.000 2.308 255 F HA 0.555 5.078 4.527 -0.006 0.000 0.370 255 F C 0.110 175.906 175.800 -0.006 0.000 1.100 255 F CA -0.696 57.259 58.000 -0.074 0.000 1.108 255 F CB 0.660 39.699 39.000 0.065 0.000 1.293 255 F HN 0.346 nan 8.300 nan 0.000 0.478 256 I N 5.420 125.779 120.570 -0.353 0.000 2.294 256 I HA 0.084 4.250 4.170 -0.006 0.000 0.295 256 I C -0.057 175.846 176.117 -0.357 0.000 1.098 256 I CA -0.201 60.978 61.300 -0.203 0.000 1.277 256 I CB 0.238 38.197 38.000 -0.069 0.000 1.434 256 I HN 0.504 nan 8.210 nan 0.000 0.498 257 D N 6.070 126.388 120.400 -0.137 0.000 2.313 257 D HA 0.051 4.687 4.640 -0.006 0.000 0.247 257 D C 0.176 176.470 176.300 -0.010 0.000 1.094 257 D CA 0.145 54.131 54.000 -0.024 0.000 0.925 257 D CB 0.776 41.706 40.800 0.216 0.000 1.188 257 D HN 0.337 nan 8.370 nan 0.000 0.430 258 E N 1.651 121.849 120.200 -0.003 0.000 2.149 258 E HA -0.246 4.101 4.350 -0.006 0.000 0.191 258 E C 0.733 177.279 176.600 -0.090 0.000 1.384 258 E CA 0.256 56.628 56.400 -0.046 0.000 0.698 258 E CB -1.398 28.294 29.700 -0.014 0.000 1.086 258 E HN 0.587 nan 8.360 nan 0.000 0.338 259 I N 0.643 121.140 120.570 -0.121 0.000 3.059 259 I HA -0.167 4.000 4.170 -0.006 0.000 0.270 259 I C 1.828 177.810 176.117 -0.225 0.000 1.238 259 I CA 1.006 62.241 61.300 -0.108 0.000 1.478 259 I CB 0.182 38.159 38.000 -0.038 0.000 1.097 259 I HN 0.112 nan 8.210 nan 0.000 0.455 260 D N 0.685 120.783 120.400 -0.504 0.000 2.378 260 D HA -0.207 4.429 4.640 -0.006 0.000 0.227 260 D C 1.120 177.210 176.300 -0.351 0.000 1.012 260 D CA 0.620 54.155 54.000 -0.774 0.000 0.905 260 D CB -0.285 39.607 40.800 -1.513 0.000 0.895 260 D HN 0.282 nan 8.370 nan 0.000 0.532 261 K N 0.618 120.891 120.400 -0.211 0.000 2.708 261 K HA 0.239 4.556 4.320 -0.006 0.000 0.219 261 K C 0.618 177.184 176.600 -0.057 0.000 1.068 261 K CA -0.092 56.129 56.287 -0.109 0.000 1.212 261 K CB -0.023 32.435 32.500 -0.071 0.000 0.978 261 K HN 0.394 nan 8.250 nan 0.000 0.475 262 I N -3.956 116.577 120.570 -0.061 0.000 3.013 262 I HA 0.215 4.382 4.170 -0.006 0.000 0.321 262 I C -0.046 176.058 176.117 -0.022 0.000 1.497 262 I CA -0.657 60.629 61.300 -0.023 0.000 0.862 262 I CB -0.459 37.540 38.000 -0.002 0.000 1.654 262 I HN -0.076 nan 8.210 nan 0.000 0.609 263 C N 1.576 120.859 119.300 -0.027 0.000 2.451 263 C HA 0.798 5.254 4.460 -0.006 0.000 0.102 263 C C 0.256 175.244 174.990 -0.003 0.000 2.708 263 C CA 0.166 59.180 59.018 -0.006 0.000 1.944 263 C CB 1.155 28.900 27.740 0.009 0.000 2.859 263 C HN 0.740 nan 8.230 nan 0.000 0.331 268 Y N -0.234 120.066 120.300 -0.000 0.000 2.651 268 Y HA 0.082 4.631 4.550 -0.000 0.000 0.296 268 Y C 1.922 177.821 175.900 -0.002 0.000 1.150 268 Y CA 0.985 59.085 58.100 -0.001 0.000 1.348 268 Y CB -0.400 38.059 38.460 -0.001 0.000 0.983 268 Y HN -0.010 nan 8.280 nan 0.000 0.555 269 S N -0.003 115.687 115.700 -0.016 0.000 2.575 269 S HA 0.233 4.699 4.470 -0.006 0.000 0.215 269 S C 1.851 176.456 174.600 0.009 0.000 0.966 269 S CA 0.312 58.541 58.200 0.048 0.000 0.911 269 S CB -0.661 62.509 63.200 -0.051 0.000 0.780 269 S HN 0.674 nan 8.310 nan 0.000 0.514 270 G N 0.046 108.842 108.800 -0.006 0.000 2.833 270 G HA2 0.343 4.299 3.960 -0.006 0.000 0.210 270 G HA3 0.343 4.299 3.960 -0.006 0.000 0.210 270 G C 1.181 176.088 174.900 0.011 0.000 1.139 270 G CA 0.386 45.482 45.100 -0.007 0.000 0.771 270 G HN 0.509 nan 8.290 nan 0.000 0.535 271 A N 0.403 123.243 122.820 0.032 0.000 2.264 271 A HA 0.201 4.517 4.320 -0.006 0.000 0.207 271 A C 0.631 178.230 177.584 0.024 0.000 1.196 271 A CA 0.759 52.814 52.037 0.030 0.000 0.778 271 A CB -0.128 18.899 19.000 0.046 0.000 0.779 271 A HN 0.231 nan 8.150 nan 0.000 0.483 272 D N -0.497 119.916 120.400 0.022 0.000 2.440 272 D HA 0.400 5.037 4.640 -0.006 0.000 0.252 272 D C 0.149 176.452 176.300 0.006 0.000 1.180 272 D CA -0.332 53.677 54.000 0.015 0.000 0.894 272 D CB 1.233 42.047 40.800 0.024 0.000 1.111 272 D HN -0.093 nan 8.370 nan 0.000 0.544 273 V N 2.621 122.534 119.914 -0.002 0.000 3.477 273 V HA 0.009 4.126 4.120 -0.006 0.000 0.297 273 V C 2.270 178.356 176.094 -0.014 0.000 1.433 273 V CA 0.600 62.895 62.300 -0.008 0.000 1.052 273 V CB -0.156 31.661 31.823 -0.011 0.000 0.895 273 V HN 0.599 nan 8.190 nan 0.000 0.438 274 S N 1.768 117.460 115.700 -0.013 0.000 2.392 274 S HA -0.321 4.146 4.470 -0.006 0.000 0.232 274 S C 2.023 176.611 174.600 -0.021 0.000 1.041 274 S CA 1.841 60.028 58.200 -0.022 0.000 1.026 274 S CB -0.473 62.718 63.200 -0.015 0.000 0.845 274 S HN 0.629 nan 8.310 nan 0.000 0.465 275 R N 1.429 121.924 120.500 -0.008 0.000 2.096 275 R HA -0.103 4.234 4.340 -0.006 0.000 0.240 275 R C 2.610 178.901 176.300 -0.015 0.000 1.139 275 R CA 1.852 57.950 56.100 -0.004 0.000 0.952 275 R CB -0.511 29.787 30.300 -0.003 0.000 0.854 275 R HN 0.669 nan 8.270 nan 0.000 0.436 276 E N -0.283 119.906 120.200 -0.018 0.000 2.153 276 E HA -0.127 4.220 4.350 -0.006 0.000 0.194 276 E C 2.078 178.656 176.600 -0.037 0.000 0.988 276 E CA 1.134 57.520 56.400 -0.024 0.000 0.811 276 E CB -0.170 29.517 29.700 -0.020 0.000 0.746 276 E HN 0.524 nan 8.360 nan 0.000 0.466 277 G N 1.016 109.790 108.800 -0.043 0.000 2.509 277 G HA2 -0.144 3.813 3.960 -0.006 0.000 0.218 277 G HA3 -0.144 3.813 3.960 -0.006 0.000 0.218 277 G C 1.676 176.530 174.900 -0.077 0.000 1.124 277 G CA 0.399 45.461 45.100 -0.063 0.000 0.776 277 G HN 0.086 nan 8.290 nan 0.000 0.547 278 V N 0.653 120.534 119.914 -0.056 0.000 2.273 278 V HA -0.198 3.918 4.120 -0.006 0.000 0.242 278 V C 2.799 178.853 176.094 -0.068 0.000 1.035 278 V CA 1.972 64.245 62.300 -0.045 0.000 1.013 278 V CB -0.905 30.925 31.823 0.011 0.000 0.652 278 V HN 0.414 nan 8.190 nan 0.000 0.452 279 Q N -0.033 119.733 119.800 -0.057 0.000 2.197 279 Q HA -0.234 4.103 4.340 -0.006 0.000 0.207 279 Q C 2.415 178.364 176.000 -0.084 0.000 0.984 279 Q CA 1.341 57.102 55.803 -0.070 0.000 0.869 279 Q CB -0.371 28.339 28.738 -0.047 0.000 0.906 279 Q HN 0.501 nan 8.270 nan 0.000 0.426 280 R N 1.112 121.568 120.500 -0.074 0.000 2.080 280 R HA -0.121 4.216 4.340 -0.006 0.000 0.236 280 R C 1.633 177.882 176.300 -0.085 0.000 1.137 280 R CA 1.462 57.517 56.100 -0.074 0.000 0.943 280 R CB -0.559 29.701 30.300 -0.066 0.000 0.846 280 R HN 0.447 nan 8.270 nan 0.000 0.431 281 D N 0.614 120.960 120.400 -0.091 0.000 2.269 281 D HA -0.113 4.524 4.640 -0.006 0.000 0.208 281 D C 1.879 178.107 176.300 -0.120 0.000 0.963 281 D CA 0.486 54.435 54.000 -0.084 0.000 0.864 281 D CB -0.035 40.727 40.800 -0.063 0.000 0.936 281 D HN 0.049 nan 8.370 nan 0.000 0.505 282 L N 0.664 121.792 121.223 -0.158 0.000 2.179 282 L HA -0.021 4.315 4.340 -0.006 0.000 0.208 282 L C 1.989 178.748 176.870 -0.185 0.000 1.096 282 L CA 0.716 55.434 54.840 -0.203 0.000 0.779 282 L CB -0.551 41.386 42.059 -0.203 0.000 0.922 282 L HN -0.097 nan 8.230 nan 0.000 0.443 283 L N 0.638 121.769 121.223 -0.153 0.000 1.976 283 L HA -0.209 4.128 4.340 -0.006 0.000 0.223 283 L C -0.377 176.398 176.870 -0.158 0.000 1.081 283 L CA 2.565 57.314 54.840 -0.152 0.000 0.784 283 L CB -1.961 40.033 42.059 -0.108 0.000 0.896 283 L HN 0.168 nan 8.230 nan 0.000 0.438 284 P HA -0.214 nan 4.420 nan 0.000 0.218 284 P C 1.876 179.114 177.300 -0.103 0.000 1.154 284 P CA 1.311 64.356 63.100 -0.090 0.000 0.872 284 P CB -0.040 31.625 31.700 -0.058 0.000 0.790 285 L N -0.624 120.526 121.223 -0.122 0.000 1.970 285 L HA -0.144 4.192 4.340 -0.006 0.000 0.212 285 L C 2.559 179.267 176.870 -0.270 0.000 1.071 285 L CA 1.945 56.727 54.840 -0.096 0.000 0.751 285 L CB -1.962 40.070 42.059 -0.044 0.000 0.889 285 L HN -0.037 nan 8.230 nan 0.000 0.432 286 V N -2.787 116.781 119.914 -0.577 0.000 2.548 286 V HA -0.152 3.965 4.120 -0.006 0.000 0.249 286 V C 1.934 177.824 176.094 -0.340 0.000 1.055 286 V CA 1.400 63.224 62.300 -0.792 0.000 1.065 286 V CB -0.657 30.703 31.823 -0.771 0.000 0.681 286 V HN 0.518 nan 8.190 nan 0.000 0.462 287 E N 1.007 121.071 120.200 -0.226 0.000 2.511 287 E HA 0.304 4.651 4.350 -0.006 0.000 0.196 287 E C 1.036 177.578 176.600 -0.097 0.000 1.066 287 E CA 0.435 56.754 56.400 -0.134 0.000 0.871 287 E CB -0.270 29.365 29.700 -0.107 0.000 0.863 287 E HN 0.934 nan 8.360 nan 0.000 0.520 288 G N 1.128 109.874 108.800 -0.090 0.000 2.999 288 G HA2 -0.122 3.835 3.960 -0.006 0.000 0.686 288 G HA3 -0.122 3.835 3.960 -0.006 0.000 0.686 288 G C -0.261 174.615 174.900 -0.040 0.000 1.057 288 G CA -0.109 44.958 45.100 -0.055 0.000 0.784 288 G HN 0.377 nan 8.290 nan 0.000 0.575 289 S N -0.400 115.289 115.700 -0.019 0.000 2.683 289 S HA 0.813 5.280 4.470 -0.006 0.000 0.264 289 S C -0.568 174.034 174.600 0.004 0.000 1.066 289 S CA -0.040 58.153 58.200 -0.011 0.000 0.846 289 S CB 1.435 64.627 63.200 -0.014 0.000 1.114 289 S HN 1.695 nan 8.310 nan 0.000 0.476 290 T N 1.003 115.560 114.554 0.006 0.000 2.855 290 T HA 0.753 5.099 4.350 -0.006 0.000 0.281 290 T C -0.870 173.842 174.700 0.019 0.000 1.007 290 T CA -0.544 61.565 62.100 0.014 0.000 1.009 290 T CB 1.412 70.287 68.868 0.012 0.000 0.983 290 T HN 0.758 nan 8.240 nan 0.000 0.455 291 V N 2.150 122.079 119.914 0.026 0.000 2.709 291 V HA 0.454 4.571 4.120 -0.006 0.000 0.308 291 V C 0.035 176.148 176.094 0.031 0.000 1.062 291 V CA -0.933 61.384 62.300 0.029 0.000 0.901 291 V CB 2.340 34.184 31.823 0.034 0.000 1.003 291 V HN 0.959 nan 8.190 nan 0.000 0.425 292 S N 2.900 118.619 115.700 0.031 0.000 2.565 292 S HA 0.691 5.158 4.470 -0.006 0.000 0.274 292 S C 0.146 174.771 174.600 0.042 0.000 1.309 292 S CA -0.382 57.838 58.200 0.033 0.000 1.043 292 S CB 1.051 64.267 63.200 0.027 0.000 0.939 292 S HN 1.032 nan 8.310 nan 0.000 0.504 293 T N -1.297 113.289 114.554 0.053 0.000 2.889 293 T HA 0.388 4.735 4.350 -0.006 0.000 0.315 293 T C 0.372 175.126 174.700 0.091 0.000 1.291 293 T CA -1.212 60.934 62.100 0.077 0.000 1.028 293 T CB 1.234 70.156 68.868 0.091 0.000 1.235 293 T HN 0.532 nan 8.240 nan 0.000 0.491 294 K N -0.077 120.388 120.400 0.108 0.000 2.589 294 K HA -0.117 4.199 4.320 -0.006 0.000 0.195 294 K C 0.400 176.977 176.600 -0.038 0.000 1.040 294 K CA 1.343 57.654 56.287 0.039 0.000 0.950 294 K CB -0.491 32.022 32.500 0.021 0.000 0.781 294 K HN 0.707 nan 8.250 nan 0.000 0.486 295 H N -0.404 118.672 119.070 0.009 0.000 2.784 295 H HA 0.322 4.875 4.556 -0.006 0.000 0.273 295 H C 0.393 175.727 175.328 0.010 0.000 1.112 295 H CA 0.367 56.421 56.048 0.009 0.000 1.162 295 H CB 1.570 31.338 29.762 0.010 0.000 1.586 295 H HN 0.491 nan 8.280 nan 0.000 0.548 299 K N 3.496 123.917 120.400 0.036 0.000 2.334 299 K HA 0.466 4.782 4.320 -0.006 0.000 0.265 299 K C 1.125 177.748 176.600 0.037 0.000 1.039 299 K CA 0.233 56.538 56.287 0.029 0.000 0.920 299 K CB 1.449 33.962 32.500 0.021 0.000 1.160 299 K HN 1.028 nan 8.250 nan 0.000 0.451 300 T N 0.305 114.888 114.554 0.049 0.000 3.139 300 T HA -0.104 4.242 4.350 -0.006 0.000 0.267 300 T C 0.755 175.503 174.700 0.081 0.000 1.164 300 T CA 1.241 63.399 62.100 0.096 0.000 1.075 300 T CB -0.253 68.703 68.868 0.147 0.000 0.904 300 T HN 0.610 nan 8.240 nan 0.000 0.540 301 D N 1.131 121.517 120.400 -0.023 0.000 2.149 301 D HA -0.147 4.490 4.640 -0.006 0.000 0.194 301 D C 1.348 177.499 176.300 -0.250 0.000 1.001 301 D CA 1.225 55.123 54.000 -0.171 0.000 0.849 301 D CB -0.098 40.522 40.800 -0.300 0.000 0.939 301 D HN 0.564 nan 8.370 nan 0.000 0.449 302 H N -0.708 118.421 119.070 0.097 0.000 2.469 302 H HA 0.277 4.830 4.556 -0.005 0.000 0.286 302 H C 0.048 175.434 175.328 0.097 0.000 1.106 302 H CA -0.287 55.816 56.048 0.092 0.000 1.055 302 H CB 0.007 29.810 29.762 0.067 0.000 1.618 302 H HN 0.158 nan 8.280 nan 0.000 0.559 303 I N 1.708 122.403 120.570 0.207 0.000 2.519 303 I HA 0.002 4.168 4.170 -0.006 0.000 0.287 303 I C 0.410 176.603 176.117 0.128 0.000 1.047 303 I CA -0.260 61.101 61.300 0.101 0.000 1.381 303 I CB 1.774 39.774 38.000 -0.001 0.000 1.417 303 I HN 0.020 nan 8.210 nan 0.000 0.540 304 L N 6.750 127.968 121.223 -0.008 0.000 2.265 304 L HA 0.400 4.737 4.340 -0.006 0.000 0.288 304 L C -1.158 175.656 176.870 -0.093 0.000 1.058 304 L CA -0.200 54.678 54.840 0.065 0.000 0.809 304 L CB 0.642 42.748 42.059 0.079 0.000 1.179 304 L HN 0.389 nan 8.230 nan 0.000 0.429 305 F N 5.445 125.429 119.950 0.058 0.000 2.436 305 F HA 0.495 5.018 4.527 -0.006 0.000 0.340 305 F C 0.363 176.188 175.800 0.042 0.000 1.113 305 F CA -0.513 57.507 58.000 0.032 0.000 1.022 305 F CB 1.598 40.594 39.000 -0.006 0.000 1.128 305 F HN 0.226 nan 8.300 nan 0.000 0.466 306 I N 3.370 124.035 120.570 0.158 0.000 2.439 306 I HA 0.529 4.695 4.170 -0.006 0.000 0.283 306 I C -0.654 175.361 176.117 -0.170 0.000 1.023 306 I CA -0.718 60.641 61.300 0.099 0.000 1.100 306 I CB 1.463 39.646 38.000 0.305 0.000 1.238 306 I HN 0.642 nan 8.210 nan 0.000 0.445 307 A N 5.003 127.758 122.820 -0.110 0.000 2.303 307 A HA 0.790 5.107 4.320 -0.006 0.000 0.320 307 A C -0.022 177.485 177.584 -0.127 0.000 1.192 307 A CA -0.419 51.504 52.037 -0.190 0.000 0.821 307 A CB 1.124 20.104 19.000 -0.033 0.000 1.188 307 A HN 0.709 nan 8.150 nan 0.000 0.492 308 S N 1.353 116.922 115.700 -0.218 0.000 2.704 308 S HA 0.972 5.439 4.470 -0.006 0.000 0.305 308 S C -0.047 174.608 174.600 0.091 0.000 1.107 308 S CA -0.251 57.966 58.200 0.028 0.000 0.993 308 S CB 1.890 65.173 63.200 0.138 0.000 1.110 308 S HN 2.229 nan 8.310 nan 0.000 0.534 309 G N -1.054 107.859 108.800 0.188 0.000 2.443 309 G HA2 0.597 4.553 3.960 -0.006 0.000 0.303 309 G HA3 0.597 4.553 3.960 -0.006 0.000 0.303 309 G C 0.208 175.218 174.900 0.184 0.000 1.613 309 G CA -0.164 44.963 45.100 0.046 0.000 0.879 309 G HN 1.119 nan 8.290 nan 0.000 0.632 310 A N 1.149 123.986 122.820 0.028 0.000 1.898 310 A HA 0.374 4.691 4.320 -0.006 0.000 0.216 310 A C 1.345 179.050 177.584 0.201 0.000 1.181 310 A CA 1.641 53.736 52.037 0.097 0.000 0.620 310 A CB -0.715 18.302 19.000 0.029 0.000 0.819 310 A HN 1.677 nan 8.150 nan 0.000 0.442 311 F N -0.776 119.185 119.950 0.018 0.000 3.067 311 F HA -0.320 4.204 4.527 -0.005 0.000 0.279 311 F C 1.552 177.359 175.800 0.012 0.000 0.945 311 F CA 1.166 59.173 58.000 0.012 0.000 0.948 311 F CB -1.971 37.035 39.000 0.010 0.000 0.898 311 F HN 0.649 nan 8.300 nan 0.000 0.746 312 Q N -1.266 118.595 119.800 0.103 0.000 2.297 312 Q HA 0.064 4.400 4.340 -0.006 0.000 0.203 312 Q C 1.919 177.954 176.000 0.057 0.000 0.931 312 Q CA 1.237 57.087 55.803 0.077 0.000 0.885 312 Q CB -0.305 28.461 28.738 0.046 0.000 0.991 312 Q HN 0.497 nan 8.270 nan 0.000 0.498 313 V N -0.556 119.377 119.914 0.032 0.000 2.300 313 V HA 0.246 4.363 4.120 -0.006 0.000 0.241 313 V C 1.242 177.361 176.094 0.042 0.000 1.034 313 V CA 0.608 62.920 62.300 0.019 0.000 1.021 313 V CB -0.867 30.948 31.823 -0.014 0.000 0.662 313 V HN 0.361 nan 8.190 nan 0.000 0.458 314 A N 0.128 122.985 122.820 0.061 0.000 2.312 314 A HA 0.840 5.157 4.320 -0.006 0.000 0.310 314 A C -0.052 177.710 177.584 0.297 0.000 1.139 314 A CA -0.977 51.135 52.037 0.125 0.000 0.886 314 A CB 1.129 20.181 19.000 0.087 0.000 1.350 314 A HN 0.504 nan 8.150 nan 0.000 0.479 315 R N -0.415 120.246 120.500 0.268 0.000 2.740 315 R HA 0.408 4.745 4.340 -0.006 0.000 0.282 315 R C -2.170 174.220 176.300 0.151 0.000 0.969 315 R CA -1.801 54.421 56.100 0.203 0.000 0.918 315 R CB 1.591 31.925 30.300 0.057 0.000 1.175 315 R HN 0.373 nan 8.270 nan 0.000 0.464 316 P HA -0.269 nan 4.420 nan 0.000 0.217 316 P C 1.053 178.325 177.300 -0.046 0.000 1.151 316 P CA 1.649 64.579 63.100 -0.283 0.000 0.849 316 P CB 0.166 31.558 31.700 -0.514 0.000 0.787 317 S N -1.650 114.020 115.700 -0.050 0.000 2.493 317 S HA -0.160 4.307 4.470 -0.006 0.000 0.243 317 S C 1.330 175.937 174.600 0.012 0.000 0.991 317 S CA 1.350 59.538 58.200 -0.020 0.000 0.957 317 S CB -1.056 62.129 63.200 -0.024 0.000 0.756 317 S HN 0.106 nan 8.310 nan 0.000 0.521 318 D N 0.985 121.415 120.400 0.050 0.000 2.349 318 D HA 0.283 4.919 4.640 -0.006 0.000 0.215 318 D C 0.444 176.777 176.300 0.055 0.000 1.016 318 D CA 0.032 54.065 54.000 0.055 0.000 0.870 318 D CB -0.130 40.716 40.800 0.076 0.000 0.917 318 D HN 0.429 nan 8.370 nan 0.000 0.524 319 L N 1.451 122.716 121.223 0.070 0.000 2.452 319 L HA 0.164 4.501 4.340 -0.006 0.000 0.267 319 L C 1.021 177.900 176.870 0.015 0.000 1.188 319 L CA -0.708 54.164 54.840 0.054 0.000 0.821 319 L CB 0.430 42.531 42.059 0.069 0.000 1.102 319 L HN 0.009 nan 8.230 nan 0.000 0.470 320 I N -0.644 119.926 120.570 0.000 0.000 2.815 320 I HA 0.024 4.190 4.170 -0.006 0.000 0.291 320 I C -1.734 174.372 176.117 -0.019 0.000 1.209 320 I CA -1.265 60.026 61.300 -0.014 0.000 1.431 320 I CB -0.104 37.880 38.000 -0.026 0.000 1.351 320 I HN 0.437 nan 8.210 nan 0.000 0.585 321 P HA -0.207 nan 4.420 nan 0.000 0.216 321 P C 1.153 178.434 177.300 -0.032 0.000 1.157 321 P CA 1.752 64.838 63.100 -0.024 0.000 0.880 321 P CB 0.105 31.791 31.700 -0.023 0.000 0.791 322 E N -1.106 119.071 120.200 -0.038 0.000 2.130 322 E HA -0.186 4.160 4.350 -0.006 0.000 0.196 322 E C 1.841 178.405 176.600 -0.059 0.000 0.998 322 E CA 0.982 57.352 56.400 -0.049 0.000 0.806 322 E CB -1.064 28.603 29.700 -0.056 0.000 0.738 322 E HN 0.110 nan 8.360 nan 0.000 0.459 323 L N 0.706 121.895 121.223 -0.056 0.000 2.072 323 L HA -0.122 4.215 4.340 -0.006 0.000 0.205 323 L C 2.034 178.877 176.870 -0.045 0.000 1.079 323 L CA 1.683 56.486 54.840 -0.061 0.000 0.752 323 L CB -0.682 41.349 42.059 -0.047 0.000 0.906 323 L HN 0.149 nan 8.230 nan 0.000 0.436 324 Q N -1.122 118.658 119.800 -0.033 0.000 2.096 324 Q HA -0.169 4.168 4.340 -0.006 0.000 0.204 324 Q C 2.095 178.074 176.000 -0.035 0.000 0.982 324 Q CA 1.483 57.267 55.803 -0.032 0.000 0.850 324 Q CB -0.556 28.164 28.738 -0.030 0.000 0.901 324 Q HN 0.618 nan 8.270 nan 0.000 0.422 325 G N 0.716 109.494 108.800 -0.036 0.000 2.432 325 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.219 325 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.219 325 G C 1.360 176.238 174.900 -0.036 0.000 1.135 325 G CA 0.303 45.383 45.100 -0.034 0.000 0.767 325 G HN 0.106 nan 8.290 nan 0.000 0.550 326 R N -0.309 120.161 120.500 -0.050 0.000 2.388 326 R HA 0.285 4.621 4.340 -0.006 0.000 0.247 326 R C 0.009 176.285 176.300 -0.040 0.000 0.931 326 R CA -0.024 56.041 56.100 -0.057 0.000 1.082 326 R CB 0.074 30.312 30.300 -0.104 0.000 1.135 326 R HN 0.318 nan 8.270 nan 0.000 0.525 327 L N 1.250 122.456 121.223 -0.027 0.000 2.679 327 L HA 0.275 4.611 4.340 -0.006 0.000 0.238 327 L C -1.800 175.065 176.870 -0.008 0.000 1.330 327 L CA -1.564 53.270 54.840 -0.010 0.000 0.935 327 L CB 1.667 43.717 42.059 -0.015 0.000 1.243 327 L HN -0.185 nan 8.230 nan 0.000 0.484 328 P HA -0.135 nan 4.420 nan 0.000 0.214 328 P C 0.450 177.753 177.300 0.005 0.000 1.163 328 P CA 1.301 64.403 63.100 0.004 0.000 0.883 328 P CB 0.341 32.051 31.700 0.016 0.000 0.788 329 I N 0.384 120.964 120.570 0.017 0.000 2.312 329 I HA 0.169 4.336 4.170 -0.006 0.000 0.291 329 I C 0.457 176.579 176.117 0.008 0.000 1.031 329 I CA -0.610 60.701 61.300 0.018 0.000 1.293 329 I CB 0.667 38.689 38.000 0.037 0.000 1.403 329 I HN -0.206 nan 8.210 nan 0.000 0.484 330 R N 6.098 126.594 120.500 -0.007 0.000 2.343 330 R HA 0.618 4.954 4.340 -0.006 0.000 0.320 330 R C -0.956 175.337 176.300 -0.011 0.000 0.956 330 R CA -0.736 55.348 56.100 -0.026 0.000 0.836 330 R CB 1.999 32.265 30.300 -0.057 0.000 1.151 330 R HN 0.422 nan 8.270 nan 0.000 0.450 331 V N 1.595 121.510 119.914 0.002 0.000 2.789 331 V HA 0.455 4.572 4.120 -0.006 0.000 0.311 331 V C -0.916 175.190 176.094 0.020 0.000 1.073 331 V CA -0.747 61.562 62.300 0.016 0.000 0.921 331 V CB 2.399 34.244 31.823 0.037 0.000 1.009 331 V HN 0.851 nan 8.190 nan 0.000 0.426 332 E N 4.529 124.741 120.200 0.020 0.000 2.187 332 E HA 0.611 4.958 4.350 -0.006 0.000 0.268 332 E C -1.719 174.904 176.600 0.039 0.000 0.896 332 E CA -0.727 55.690 56.400 0.028 0.000 0.766 332 E CB 1.787 31.494 29.700 0.013 0.000 1.142 332 E HN 0.668 nan 8.360 nan 0.000 0.408 333 L N 2.849 124.105 121.223 0.056 0.000 2.360 333 L HA 0.430 4.767 4.340 -0.006 0.000 0.271 333 L C 0.574 177.472 176.870 0.046 0.000 1.057 333 L CA -0.342 54.531 54.840 0.054 0.000 0.803 333 L CB 1.683 43.785 42.059 0.072 0.000 1.207 333 L HN 0.661 nan 8.230 nan 0.000 0.445 334 T N -0.674 113.901 114.554 0.035 0.000 2.944 334 T HA 0.837 5.184 4.350 -0.006 0.000 0.284 334 T C 0.142 174.856 174.700 0.024 0.000 1.010 334 T CA -0.645 61.471 62.100 0.026 0.000 1.025 334 T CB 1.428 70.305 68.868 0.014 0.000 1.079 334 T HN 0.740 nan 8.240 nan 0.000 0.516 335 A N 1.667 124.499 122.820 0.020 0.000 2.386 335 A HA 0.588 4.905 4.320 -0.006 0.000 0.246 335 A C 0.149 177.720 177.584 -0.021 0.000 1.089 335 A CA -0.637 51.407 52.037 0.013 0.000 0.790 335 A CB -0.297 18.714 19.000 0.018 0.000 1.042 335 A HN 0.875 nan 8.150 nan 0.000 0.497 336 L N 1.365 122.545 121.223 -0.071 0.000 2.295 336 L HA 0.381 4.718 4.340 -0.006 0.000 0.285 336 L C 0.732 177.446 176.870 -0.259 0.000 1.035 336 L CA -0.493 54.222 54.840 -0.208 0.000 0.806 336 L CB 1.721 43.584 42.059 -0.328 0.000 1.214 336 L HN 0.875 nan 8.230 nan 0.000 0.426 337 S N 1.460 117.031 115.700 -0.216 0.000 2.632 337 S HA 0.386 4.852 4.470 -0.006 0.000 0.267 337 S C 1.143 175.537 174.600 -0.344 0.000 1.276 337 S CA -0.176 57.928 58.200 -0.160 0.000 0.998 337 S CB 1.690 64.800 63.200 -0.151 0.000 0.953 337 S HN 0.703 nan 8.310 nan 0.000 0.547 338 A N 1.542 124.119 122.820 -0.405 0.000 1.986 338 A HA 0.043 4.360 4.320 -0.006 0.000 0.220 338 A C 2.334 179.857 177.584 -0.103 0.000 1.171 338 A CA 1.911 53.824 52.037 -0.207 0.000 0.640 338 A CB -1.644 17.120 19.000 -0.394 0.000 0.811 338 A HN 1.325 nan 8.150 nan 0.000 0.451 339 A N -0.055 122.669 122.820 -0.159 0.000 1.902 339 A HA -0.191 4.126 4.320 -0.006 0.000 0.217 339 A C 1.790 179.334 177.584 -0.066 0.000 1.181 339 A CA 1.788 53.771 52.037 -0.090 0.000 0.623 339 A CB -0.526 18.415 19.000 -0.097 0.000 0.818 339 A HN 0.486 nan 8.150 nan 0.000 0.443 340 D N -0.710 119.610 120.400 -0.133 0.000 2.144 340 D HA -0.127 4.510 4.640 -0.006 0.000 0.199 340 D C 1.601 177.907 176.300 0.010 0.000 0.984 340 D CA 1.072 55.008 54.000 -0.107 0.000 0.834 340 D CB -0.380 40.305 40.800 -0.193 0.000 0.955 340 D HN 0.413 nan 8.370 nan 0.000 0.465 341 F N 1.330 121.301 119.950 0.034 0.000 2.134 341 F HA -0.092 4.432 4.527 -0.006 0.000 0.299 341 F C 2.469 178.262 175.800 -0.012 0.000 1.097 341 F CA 0.618 58.634 58.000 0.026 0.000 1.264 341 F CB -0.967 38.072 39.000 0.064 0.000 1.001 341 F HN 0.039 nan 8.300 nan 0.000 0.479 342 E N 0.221 120.524 120.200 0.172 0.000 2.130 342 E HA -0.223 4.124 4.350 -0.006 0.000 0.196 342 E C 2.349 178.965 176.600 0.026 0.000 0.998 342 E CA 1.442 57.884 56.400 0.069 0.000 0.806 342 E CB 0.087 29.806 29.700 0.033 0.000 0.738 342 E HN 0.268 nan 8.360 nan 0.000 0.459 343 R N 0.162 120.677 120.500 0.024 0.000 2.055 343 R HA -0.016 4.321 4.340 -0.006 0.000 0.226 343 R C 2.610 178.909 176.300 -0.002 0.000 1.135 343 R CA 1.152 57.250 56.100 -0.003 0.000 0.959 343 R CB -0.656 29.636 30.300 -0.013 0.000 0.854 343 R HN 0.321 nan 8.270 nan 0.000 0.431 344 I N 1.346 121.937 120.570 0.036 0.000 2.248 344 I HA -0.282 3.884 4.170 -0.006 0.000 0.248 344 I C 2.043 178.158 176.117 -0.004 0.000 1.107 344 I CA 0.953 62.275 61.300 0.037 0.000 1.373 344 I CB -0.265 37.804 38.000 0.115 0.000 1.055 344 I HN 0.048 nan 8.210 nan 0.000 0.418 345 L N 0.354 121.570 121.223 -0.012 0.000 2.450 345 L HA -0.152 4.185 4.340 -0.006 0.000 0.224 345 L C 2.080 178.878 176.870 -0.121 0.000 1.149 345 L CA 2.301 57.090 54.840 -0.084 0.000 0.816 345 L CB -0.959 41.043 42.059 -0.096 0.000 0.932 345 L HN 0.527 nan 8.230 nan 0.000 0.449 346 T N -7.764 106.741 114.554 -0.081 0.000 3.123 346 T HA 0.097 4.443 4.350 -0.006 0.000 0.266 346 T C 1.213 175.879 174.700 -0.057 0.000 0.873 346 T CA 0.003 62.055 62.100 -0.080 0.000 0.854 346 T CB 0.030 68.851 68.868 -0.080 0.000 1.254 346 T HN 0.280 nan 8.240 nan 0.000 0.570 347 E N 1.765 121.928 120.200 -0.062 0.000 2.057 347 E HA 0.184 4.530 4.350 -0.006 0.000 0.190 347 E C -1.788 174.728 176.600 -0.141 0.000 0.969 347 E CA -0.293 56.053 56.400 -0.089 0.000 0.812 347 E CB -1.291 28.357 29.700 -0.087 0.000 0.777 347 E HN 0.401 nan 8.360 nan 0.000 0.455 348 P HA -0.104 nan 4.420 nan 0.000 0.263 348 P C -0.471 176.756 177.300 -0.122 0.000 1.175 348 P CA 0.626 63.631 63.100 -0.158 0.000 0.761 348 P CB 0.192 31.864 31.700 -0.046 0.000 0.794 349 H N 2.696 121.668 119.070 -0.164 0.000 3.064 349 H HA 0.114 4.667 4.556 -0.006 0.000 0.329 349 H C 1.287 176.607 175.328 -0.012 0.000 1.020 349 H CA 1.063 57.050 56.048 -0.103 0.000 1.402 349 H CB -0.204 29.471 29.762 -0.146 0.000 1.379 349 H HN 0.662 nan 8.280 nan 0.000 0.594 350 A N 2.577 125.474 122.820 0.130 0.000 2.846 350 A HA -0.214 4.103 4.320 -0.006 0.000 0.287 350 A C 1.108 178.716 177.584 0.041 0.000 1.469 350 A CA 0.770 52.850 52.037 0.070 0.000 0.757 350 A CB -2.228 16.819 19.000 0.079 0.000 1.033 350 A HN 0.864 nan 8.150 nan 0.000 0.516 351 S N -1.058 114.654 115.700 0.020 0.000 2.596 351 S HA 0.561 5.028 4.470 -0.006 0.000 0.260 351 S C 1.369 175.952 174.600 -0.028 0.000 1.336 351 S CA -0.138 58.053 58.200 -0.014 0.000 0.993 351 S CB 0.574 63.750 63.200 -0.040 0.000 0.923 351 S HN 0.748 nan 8.310 nan 0.000 0.567 352 L N 0.828 122.019 121.223 -0.052 0.000 2.131 352 L HA -0.110 4.227 4.340 -0.006 0.000 0.210 352 L C 3.073 179.969 176.870 0.043 0.000 1.092 352 L CA 1.676 56.511 54.840 -0.010 0.000 0.759 352 L CB -1.361 40.685 42.059 -0.022 0.000 0.903 352 L HN 1.036 nan 8.230 nan 0.000 0.435 353 T N -3.640 110.832 114.554 -0.135 0.000 2.857 353 T HA -0.205 4.141 4.350 -0.006 0.000 0.266 353 T C 1.659 176.389 174.700 0.050 0.000 1.048 353 T CA 1.071 63.016 62.100 -0.257 0.000 1.139 353 T CB -0.155 68.311 68.868 -0.671 0.000 0.874 353 T HN 0.342 nan 8.240 nan 0.000 0.455 354 E N 1.087 121.298 120.200 0.018 0.000 2.051 354 E HA -0.211 4.136 4.350 -0.006 0.000 0.192 354 E C 2.508 179.145 176.600 0.062 0.000 0.991 354 E CA 1.175 57.608 56.400 0.054 0.000 0.799 354 E CB -0.158 29.561 29.700 0.032 0.000 0.748 354 E HN 0.648 nan 8.360 nan 0.000 0.449 355 Q N -0.621 119.191 119.800 0.020 0.000 2.002 355 Q HA -0.218 4.119 4.340 -0.006 0.000 0.204 355 Q C 2.080 178.051 176.000 -0.048 0.000 0.988 355 Q CA 2.019 57.791 55.803 -0.052 0.000 0.843 355 Q CB -0.278 28.369 28.738 -0.153 0.000 0.908 355 Q HN 0.407 nan 8.270 nan 0.000 0.420 356 Y N 0.670 121.018 120.300 0.079 0.000 2.224 356 Y HA -0.239 4.308 4.550 -0.006 0.000 0.289 356 Y C 2.385 178.357 175.900 0.119 0.000 1.146 356 Y CA 1.489 59.659 58.100 0.116 0.000 1.182 356 Y CB -0.126 38.447 38.460 0.188 0.000 0.983 356 Y HN 0.054 nan 8.280 nan 0.000 0.524 357 K N 0.096 120.675 120.400 0.298 0.000 2.026 357 K HA -0.176 4.140 4.320 -0.006 0.000 0.208 357 K C 2.292 178.956 176.600 0.106 0.000 1.048 357 K CA 1.263 57.669 56.287 0.199 0.000 0.929 357 K CB -0.309 32.316 32.500 0.209 0.000 0.713 357 K HN 0.224 nan 8.250 nan 0.000 0.439 358 A N 1.215 124.082 122.820 0.078 0.000 1.873 358 A HA 0.000 4.317 4.320 -0.006 0.000 0.215 358 A C 1.183 178.783 177.584 0.027 0.000 1.186 358 A CA 0.792 52.851 52.037 0.037 0.000 0.616 358 A CB -0.600 18.410 19.000 0.017 0.000 0.823 358 A HN 0.263 nan 8.150 nan 0.000 0.442 362 T N 0.984 115.545 114.554 0.010 0.000 2.833 362 T HA -0.085 4.261 4.350 -0.006 0.000 0.269 362 T C 1.356 176.056 174.700 -0.000 0.000 1.054 362 T CA 1.666 63.768 62.100 0.003 0.000 1.135 362 T CB -0.157 68.712 68.868 0.002 0.000 0.869 362 T HN 0.457 nan 8.240 nan 0.000 0.466 363 E N 0.094 120.295 120.200 0.002 0.000 2.489 363 E HA 0.193 4.540 4.350 -0.006 0.000 0.193 363 E C 1.549 178.146 176.600 -0.005 0.000 1.057 363 E CA 0.384 56.781 56.400 -0.004 0.000 0.866 363 E CB 0.085 29.783 29.700 -0.003 0.000 0.916 363 E HN 0.574 nan 8.360 nan 0.000 0.500 364 G N 0.919 109.718 108.800 -0.001 0.000 2.132 364 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.234 364 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.234 364 G C 0.189 175.087 174.900 -0.003 0.000 0.989 364 G CA 0.265 45.363 45.100 -0.003 0.000 0.676 364 G HN 0.141 nan 8.290 nan 0.000 0.522 365 V N 1.308 121.221 119.914 -0.001 0.000 2.370 365 V HA 0.454 4.571 4.120 -0.006 0.000 0.283 365 V C 0.238 176.326 176.094 -0.011 0.000 1.023 365 V CA -1.188 61.108 62.300 -0.006 0.000 0.857 365 V CB 1.716 33.538 31.823 -0.002 0.000 0.985 365 V HN 0.353 nan 8.190 nan 0.000 0.443 366 N N 6.001 124.688 118.700 -0.021 0.000 2.462 366 N HA 0.359 5.096 4.740 -0.006 0.000 0.242 366 N C -0.467 175.006 175.510 -0.063 0.000 1.010 366 N CA -0.290 52.744 53.050 -0.027 0.000 0.939 366 N CB 0.968 39.443 38.487 -0.021 0.000 1.127 366 N HN 0.802 nan 8.380 nan 0.000 0.509 367 I N 0.180 120.698 120.570 -0.086 0.000 2.664 367 I HA 0.809 4.976 4.170 -0.006 0.000 0.308 367 I C -0.301 175.678 176.117 -0.229 0.000 0.984 367 I CA -0.983 60.197 61.300 -0.201 0.000 1.213 367 I CB 1.865 39.696 38.000 -0.283 0.000 1.379 367 I HN 0.306 nan 8.210 nan 0.000 0.501 368 A N 4.175 126.780 122.820 -0.358 0.000 2.449 368 A HA 0.781 5.097 4.320 -0.006 0.000 0.302 368 A C -1.475 175.841 177.584 -0.446 0.000 1.048 368 A CA -0.443 51.437 52.037 -0.262 0.000 0.708 368 A CB 1.140 20.069 19.000 -0.120 0.000 1.274 368 A HN 0.622 nan 8.150 nan 0.000 0.410 369 F N 1.244 121.159 119.950 -0.058 0.000 2.388 369 F HA 0.425 4.949 4.527 -0.006 0.000 0.358 369 F C 1.166 176.942 175.800 -0.040 0.000 1.122 369 F CA -0.121 57.842 58.000 -0.062 0.000 1.056 369 F CB 2.105 41.076 39.000 -0.049 0.000 1.155 369 F HN 0.509 nan 8.300 nan 0.000 0.461 370 T N 2.031 116.641 114.554 0.092 0.000 2.926 370 T HA 0.000 4.347 4.350 -0.006 0.000 0.307 370 T C 1.462 176.214 174.700 0.086 0.000 1.059 370 T CA 0.264 62.402 62.100 0.063 0.000 1.122 370 T CB 0.993 69.882 68.868 0.036 0.000 0.972 370 T HN 0.779 nan 8.240 nan 0.000 0.545 371 T N 3.283 117.872 114.554 0.058 0.000 2.607 371 T HA -0.154 4.193 4.350 -0.006 0.000 0.267 371 T C 1.736 176.463 174.700 0.045 0.000 1.049 371 T CA 1.418 63.546 62.100 0.047 0.000 1.162 371 T CB -0.321 68.564 68.868 0.028 0.000 0.863 371 T HN 0.625 nan 8.240 nan 0.000 0.424 372 D N 0.818 121.241 120.400 0.039 0.000 2.190 372 D HA -0.096 4.540 4.640 -0.006 0.000 0.200 372 D C 2.250 178.581 176.300 0.051 0.000 0.992 372 D CA 1.212 55.234 54.000 0.037 0.000 0.854 372 D CB -0.249 40.570 40.800 0.032 0.000 0.936 372 D HN 0.417 nan 8.370 nan 0.000 0.462 373 A N 0.377 123.239 122.820 0.070 0.000 1.933 373 A HA -0.130 4.186 4.320 -0.006 0.000 0.218 373 A C 2.511 180.152 177.584 0.095 0.000 1.175 373 A CA 1.114 53.208 52.037 0.096 0.000 0.628 373 A CB -0.496 18.578 19.000 0.123 0.000 0.814 373 A HN 0.175 nan 8.150 nan 0.000 0.444 374 V N -0.164 119.797 119.914 0.078 0.000 2.548 374 V HA -0.199 3.918 4.120 -0.006 0.000 0.249 374 V C 2.318 178.428 176.094 0.027 0.000 1.055 374 V CA 2.081 64.397 62.300 0.026 0.000 1.065 374 V CB -0.633 31.185 31.823 -0.009 0.000 0.681 374 V HN 0.516 nan 8.190 nan 0.000 0.462 375 K N 0.097 120.517 120.400 0.034 0.000 2.025 375 K HA -0.109 4.207 4.320 -0.006 0.000 0.207 375 K C 2.290 178.915 176.600 0.042 0.000 1.049 375 K CA 1.006 57.311 56.287 0.031 0.000 0.933 375 K CB -0.163 32.349 32.500 0.020 0.000 0.714 375 K HN 0.278 nan 8.250 nan 0.000 0.438 376 K N 0.926 121.354 120.400 0.046 0.000 2.097 376 K HA -0.087 4.229 4.320 -0.006 0.000 0.206 376 K C 2.107 178.741 176.600 0.057 0.000 1.049 376 K CA 1.168 57.486 56.287 0.052 0.000 0.933 376 K CB -0.314 32.220 32.500 0.057 0.000 0.717 376 K HN 0.213 nan 8.250 nan 0.000 0.442 377 I N 1.145 121.745 120.570 0.051 0.000 2.113 377 I HA -0.269 3.898 4.170 -0.006 0.000 0.238 377 I C 2.490 178.626 176.117 0.031 0.000 1.070 377 I CA 1.368 62.687 61.300 0.031 0.000 1.332 377 I CB -0.506 37.496 38.000 0.003 0.000 1.044 377 I HN 0.053 nan 8.210 nan 0.000 0.402 378 A N 0.064 122.918 122.820 0.055 0.000 1.978 378 A HA -0.271 4.045 4.320 -0.006 0.000 0.220 378 A C 2.290 180.004 177.584 0.217 0.000 1.170 378 A CA 1.972 54.092 52.037 0.139 0.000 0.636 378 A CB -0.684 18.437 19.000 0.201 0.000 0.810 378 A HN 0.555 nan 8.150 nan 0.000 0.448 379 E N -0.164 120.120 120.200 0.139 0.000 2.106 379 E HA -0.071 4.275 4.350 -0.006 0.000 0.192 379 E C 2.084 178.789 176.600 0.175 0.000 0.984 379 E CA 0.898 57.383 56.400 0.142 0.000 0.806 379 E CB -0.235 29.508 29.700 0.071 0.000 0.750 379 E HN 0.547 nan 8.360 nan 0.000 0.458 380 A N 1.342 124.230 122.820 0.115 0.000 1.873 380 A HA -0.065 4.251 4.320 -0.006 0.000 0.215 380 A C 2.435 180.071 177.584 0.087 0.000 1.186 380 A CA 1.689 53.779 52.037 0.089 0.000 0.616 380 A CB -0.881 18.149 19.000 0.051 0.000 0.823 380 A HN 0.410 nan 8.150 nan 0.000 0.442 381 A N -1.033 121.810 122.820 0.039 0.000 1.873 381 A HA -0.158 4.159 4.320 -0.006 0.000 0.218 381 A C 2.130 179.756 177.584 0.070 0.000 1.193 381 A CA 1.793 53.784 52.037 -0.077 0.000 0.629 381 A CB -0.867 17.904 19.000 -0.380 0.000 0.826 381 A HN 0.679 nan 8.150 nan 0.000 0.447 382 F N 0.199 120.248 119.950 0.166 0.000 2.102 382 F HA -0.168 4.356 4.527 -0.005 0.000 0.298 382 F C 2.409 178.299 175.800 0.149 0.000 1.105 382 F CA 2.119 60.306 58.000 0.312 0.000 1.239 382 F CB -0.084 39.114 39.000 0.330 0.000 0.991 382 F HN 0.198 nan 8.300 nan 0.000 0.474 383 R N 0.695 121.435 120.500 0.400 0.000 2.096 383 R HA -0.155 4.182 4.340 -0.006 0.000 0.240 383 R C 2.005 178.371 176.300 0.110 0.000 1.139 383 R CA 2.174 58.428 56.100 0.257 0.000 0.952 383 R CB -1.284 29.125 30.300 0.182 0.000 0.854 383 R HN 0.286 nan 8.270 nan 0.000 0.436 384 V N 1.027 120.983 119.914 0.070 0.000 2.343 384 V HA -0.231 3.885 4.120 -0.006 0.000 0.247 384 V C 1.905 177.989 176.094 -0.018 0.000 1.051 384 V CA 2.252 64.566 62.300 0.023 0.000 1.036 384 V CB -0.667 31.163 31.823 0.012 0.000 0.654 384 V HN 0.481 nan 8.190 nan 0.000 0.451 385 N N 0.165 118.832 118.700 -0.056 0.000 2.149 385 N HA -0.239 4.498 4.740 -0.006 0.000 0.188 385 N C 1.857 177.282 175.510 -0.141 0.000 1.019 385 N CA 1.553 54.537 53.050 -0.109 0.000 0.857 385 N CB -0.038 38.357 38.487 -0.152 0.000 0.997 385 N HN 0.785 nan 8.380 nan 0.000 0.426 386 E N 1.029 121.125 120.200 -0.172 0.000 2.250 386 E HA -0.055 4.292 4.350 -0.006 0.000 0.192 386 E C 1.475 178.057 176.600 -0.030 0.000 0.986 386 E CA 0.613 56.942 56.400 -0.117 0.000 0.849 386 E CB 0.044 29.686 29.700 -0.097 0.000 0.797 386 E HN 0.161 nan 8.360 nan 0.000 0.482 387 K N 0.642 121.039 120.400 -0.005 0.000 2.288 387 K HA -0.026 4.291 4.320 -0.006 0.000 0.201 387 K C 1.222 177.823 176.600 0.002 0.000 1.048 387 K CA 1.595 57.890 56.287 0.013 0.000 0.956 387 K CB 0.248 32.765 32.500 0.028 0.000 0.746 387 K HN 0.395 nan 8.250 nan 0.000 0.461 388 T N -2.638 111.908 114.554 -0.012 0.000 2.352 388 T HA 0.204 4.550 4.350 -0.006 0.000 0.186 388 T C -0.752 173.933 174.700 -0.026 0.000 0.706 388 T CA -0.806 61.285 62.100 -0.015 0.000 1.355 388 T CB 0.300 69.159 68.868 -0.014 0.000 2.156 388 T HN -0.273 nan 8.240 nan 0.000 0.441 389 E N 2.352 122.534 120.200 -0.030 0.000 2.152 389 E HA 0.338 4.685 4.350 -0.006 0.000 0.285 389 E C -0.549 176.030 176.600 -0.035 0.000 1.043 389 E CA -0.139 56.243 56.400 -0.030 0.000 0.839 389 E CB 0.402 30.084 29.700 -0.031 0.000 1.069 389 E HN 0.528 nan 8.360 nan 0.000 0.399 390 N N 4.174 122.851 118.700 -0.039 0.000 2.399 390 N HA 0.065 4.802 4.740 -0.006 0.000 0.259 390 N C 0.148 175.651 175.510 -0.012 0.000 1.160 390 N CA -0.148 52.875 53.050 -0.046 0.000 0.946 390 N CB 0.308 38.752 38.487 -0.071 0.000 1.156 390 N HN 0.528 nan 8.380 nan 0.000 0.489 391 I N 1.619 122.188 120.570 -0.001 0.000 3.805 391 I HA 0.450 4.616 4.170 -0.006 0.000 0.337 391 I C 0.981 177.131 176.117 0.055 0.000 1.539 391 I CA -0.607 60.705 61.300 0.020 0.000 1.176 391 I CB -0.116 37.888 38.000 0.006 0.000 1.248 391 I HN 0.614 nan 8.210 nan 0.000 0.437 392 G N 2.149 111.006 108.800 0.094 0.000 2.582 392 G HA2 -0.395 3.562 3.960 -0.006 0.000 0.288 392 G HA3 -0.395 3.562 3.960 -0.006 0.000 0.288 392 G C 0.872 175.928 174.900 0.259 0.000 1.247 392 G CA 0.656 45.879 45.100 0.205 0.000 0.972 392 G HN 0.764 nan 8.290 nan 0.000 0.557 393 A N -0.499 122.506 122.820 0.309 0.000 2.121 393 A HA 0.069 4.385 4.320 -0.006 0.000 0.218 393 A C 2.424 180.014 177.584 0.009 0.000 1.154 393 A CA 1.981 54.143 52.037 0.208 0.000 0.679 393 A CB -0.355 18.825 19.000 0.300 0.000 0.795 393 A HN 0.638 nan 8.150 nan 0.000 0.458 394 R N -0.761 119.791 120.500 0.086 0.000 2.103 394 R HA -0.195 4.141 4.340 -0.006 0.000 0.242 394 R C 2.237 178.581 176.300 0.073 0.000 1.142 394 R CA 1.541 57.730 56.100 0.148 0.000 0.960 394 R CB -0.367 29.981 30.300 0.080 0.000 0.858 394 R HN 0.406 nan 8.270 nan 0.000 0.439 395 R N 1.531 122.000 120.500 -0.052 0.000 2.174 395 R HA -0.150 4.186 4.340 -0.006 0.000 0.253 395 R C 2.046 178.255 176.300 -0.151 0.000 1.165 395 R CA 1.353 57.388 56.100 -0.108 0.000 0.984 395 R CB -0.794 29.400 30.300 -0.177 0.000 0.873 395 R HN 0.273 nan 8.270 nan 0.000 0.456 396 L N -1.277 119.792 121.223 -0.256 0.000 2.191 396 L HA -0.201 4.135 4.340 -0.006 0.000 0.212 396 L C 2.015 178.773 176.870 -0.186 0.000 1.103 396 L CA 1.594 56.269 54.840 -0.275 0.000 0.769 396 L CB -0.451 41.400 42.059 -0.347 0.000 0.908 396 L HN 0.352 nan 8.230 nan 0.000 0.438 397 H N -0.668 118.372 119.070 -0.050 0.000 2.270 397 H HA -0.171 4.382 4.556 -0.005 0.000 0.299 397 H C 2.529 177.872 175.328 0.025 0.000 1.077 397 H CA 2.370 58.424 56.048 0.009 0.000 1.294 397 H CB -0.396 29.372 29.762 0.010 0.000 1.371 397 H HN 0.370 nan 8.280 nan 0.000 0.491 398 T N -0.789 113.844 114.554 0.133 0.000 2.788 398 T HA -0.093 4.254 4.350 -0.006 0.000 0.268 398 T C 1.440 176.168 174.700 0.046 0.000 1.044 398 T CA 0.826 62.976 62.100 0.082 0.000 1.139 398 T CB -0.852 68.049 68.868 0.054 0.000 0.867 398 T HN -0.010 nan 8.240 nan 0.000 0.454 402 R N 1.186 121.705 120.500 0.032 0.000 2.081 402 R HA 0.130 4.466 4.340 -0.006 0.000 0.235 402 R C 1.102 177.418 176.300 0.026 0.000 1.131 402 R CA 1.264 57.382 56.100 0.030 0.000 0.960 402 R CB -0.792 29.525 30.300 0.028 0.000 0.856 402 R HN 0.235 nan 8.270 nan 0.000 0.436 406 K N 1.510 121.965 120.400 0.092 0.000 2.000 406 K HA -0.112 4.204 4.320 -0.006 0.000 0.218 406 K C 2.389 179.090 176.600 0.169 0.000 1.053 406 K CA 1.329 57.678 56.287 0.103 0.000 0.946 406 K CB -0.616 31.916 32.500 0.054 0.000 0.723 406 K HN 0.393 nan 8.250 nan 0.000 0.446 407 I N 0.908 121.585 120.570 0.179 0.000 2.118 407 I HA -0.302 3.865 4.170 -0.006 0.000 0.241 407 I C 2.622 178.831 176.117 0.153 0.000 1.070 407 I CA 1.214 62.606 61.300 0.154 0.000 1.327 407 I CB -0.380 37.686 38.000 0.109 0.000 1.034 407 I HN 0.162 nan 8.210 nan 0.000 0.405 408 S N -0.143 115.659 115.700 0.170 0.000 2.441 408 S HA -0.241 4.225 4.470 -0.006 0.000 0.242 408 S C 1.782 176.506 174.600 0.206 0.000 1.018 408 S CA 1.501 59.815 58.200 0.190 0.000 0.988 408 S CB -0.367 62.968 63.200 0.225 0.000 0.778 408 S HN 0.446 nan 8.310 nan 0.000 0.498 409 F N 1.743 121.730 119.950 0.062 0.000 2.274 409 F HA 0.192 4.716 4.527 -0.006 0.000 0.288 409 F C 2.173 177.996 175.800 0.038 0.000 1.069 409 F CA 1.320 59.347 58.000 0.046 0.000 1.343 409 F CB -0.274 38.749 39.000 0.038 0.000 1.089 409 F HN 0.259 nan 8.300 nan 0.000 0.517 410 S N 0.172 115.965 115.700 0.155 0.000 2.614 410 S HA 0.392 4.858 4.470 -0.006 0.000 0.230 410 S C 1.679 176.285 174.600 0.011 0.000 0.952 410 S CA 0.096 58.316 58.200 0.033 0.000 0.949 410 S CB -0.270 63.019 63.200 0.148 0.000 0.786 410 S HN 0.338 nan 8.310 nan 0.000 0.478 411 A N 2.360 125.188 122.820 0.013 0.000 1.940 411 A HA -0.039 4.277 4.320 -0.006 0.000 0.219 411 A C 2.383 179.957 177.584 -0.016 0.000 1.176 411 A CA 1.891 53.935 52.037 0.012 0.000 0.631 411 A CB -1.330 17.683 19.000 0.023 0.000 0.814 411 A HN 0.581 nan 8.150 nan 0.000 0.446 412 S N 0.475 116.144 115.700 -0.052 0.000 2.372 412 S HA -0.145 4.321 4.470 -0.006 0.000 0.227 412 S C 0.761 175.334 174.600 -0.044 0.000 1.044 412 S CA 1.374 59.537 58.200 -0.062 0.000 1.050 412 S CB -0.594 62.540 63.200 -0.110 0.000 0.901 412 S HN 0.711 nan 8.310 nan 0.000 0.447 416 G N 0.805 109.602 108.800 -0.005 0.000 2.179 416 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.260 416 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.260 416 G C -0.098 174.798 174.900 -0.006 0.000 0.977 416 G CA 0.640 45.737 45.100 -0.005 0.000 0.641 416 G HN 0.625 nan 8.290 nan 0.000 0.533 417 Q N -0.541 119.256 119.800 -0.006 0.000 2.171 417 Q HA 0.663 4.999 4.340 -0.006 0.000 0.217 417 Q C -0.495 175.495 176.000 -0.016 0.000 0.995 417 Q CA -0.115 55.684 55.803 -0.008 0.000 0.979 417 Q CB 1.196 29.932 28.738 -0.002 0.000 1.152 417 Q HN 0.141 nan 8.270 nan 0.000 0.525 418 T N 0.869 115.409 114.554 -0.022 0.000 3.038 418 T HA 0.292 4.639 4.350 -0.006 0.000 0.344 418 T C -0.800 173.868 174.700 -0.055 0.000 1.054 418 T CA -0.396 61.681 62.100 -0.039 0.000 1.092 418 T CB 0.659 69.506 68.868 -0.034 0.000 1.031 418 T HN 0.218 nan 8.240 nan 0.000 0.482 419 V N 4.325 124.190 119.914 -0.082 0.000 2.530 419 V HA 0.288 4.404 4.120 -0.006 0.000 0.282 419 V C 0.493 176.469 176.094 -0.196 0.000 1.048 419 V CA -0.499 61.733 62.300 -0.113 0.000 0.997 419 V CB 0.778 32.520 31.823 -0.135 0.000 0.987 419 V HN 0.775 nan 8.190 nan 0.000 0.477 420 N N 4.501 123.100 118.700 -0.169 0.000 2.558 420 N HA 0.446 5.183 4.740 -0.006 0.000 0.242 420 N C -0.703 174.643 175.510 -0.273 0.000 0.979 420 N CA -0.536 52.395 53.050 -0.199 0.000 0.931 420 N CB 1.137 39.568 38.487 -0.095 0.000 1.122 420 N HN 0.590 nan 8.380 nan 0.000 0.508 421 I N 3.267 123.548 120.570 -0.482 0.000 2.329 421 I HA 0.016 4.182 4.170 -0.006 0.000 0.295 421 I C 0.062 176.065 176.117 -0.191 0.000 1.109 421 I CA -0.323 60.645 61.300 -0.553 0.000 1.297 421 I CB -0.289 37.201 38.000 -0.851 0.000 1.433 421 I HN 0.533 nan 8.210 nan 0.000 0.509 422 D N 4.983 125.361 120.400 -0.038 0.000 2.487 422 D HA 0.388 5.025 4.640 -0.006 0.000 0.262 422 D C 1.133 177.481 176.300 0.081 0.000 1.130 422 D CA -0.722 53.296 54.000 0.030 0.000 1.038 422 D CB 0.833 41.654 40.800 0.035 0.000 1.142 422 D HN 0.306 nan 8.370 nan 0.000 0.575 423 A N -0.245 122.617 122.820 0.069 0.000 1.978 423 A HA 0.006 4.322 4.320 -0.006 0.000 0.220 423 A C 2.060 179.693 177.584 0.082 0.000 1.170 423 A CA 2.381 54.462 52.037 0.073 0.000 0.636 423 A CB -1.278 17.753 19.000 0.051 0.000 0.810 423 A HN 0.647 nan 8.150 nan 0.000 0.448 424 A N -1.305 121.563 122.820 0.081 0.000 1.841 424 A HA -0.064 4.252 4.320 -0.006 0.000 0.214 424 A C 2.084 179.728 177.584 0.099 0.000 1.195 424 A CA 1.537 53.616 52.037 0.069 0.000 0.611 424 A CB -1.031 18.002 19.000 0.054 0.000 0.835 424 A HN 0.679 nan 8.150 nan 0.000 0.443 425 Y N 0.873 121.168 120.300 -0.008 0.000 2.132 425 Y HA -0.273 4.273 4.550 -0.006 0.000 0.280 425 Y C 2.321 178.218 175.900 -0.007 0.000 1.193 425 Y CA 1.924 60.015 58.100 -0.015 0.000 1.157 425 Y CB -0.503 37.937 38.460 -0.033 0.000 0.966 425 Y HN 0.069 nan 8.280 nan 0.000 0.511 426 V N -0.028 120.058 119.914 0.287 0.000 2.229 426 V HA -0.308 3.809 4.120 -0.006 0.000 0.243 426 V C 2.704 178.853 176.094 0.091 0.000 1.042 426 V CA 1.925 64.341 62.300 0.195 0.000 1.000 426 V CB -1.677 30.231 31.823 0.142 0.000 0.637 426 V HN 0.537 nan 8.190 nan 0.000 0.446 427 A N 0.271 123.132 122.820 0.067 0.000 1.954 427 A HA -0.403 3.914 4.320 -0.006 0.000 0.222 427 A C 2.146 179.735 177.584 0.008 0.000 1.199 427 A CA 2.643 54.701 52.037 0.035 0.000 0.657 427 A CB -0.850 18.168 19.000 0.029 0.000 0.823 427 A HN 0.744 nan 8.150 nan 0.000 0.463 428 D N -0.508 119.881 120.400 -0.017 0.000 2.106 428 D HA -0.014 4.622 4.640 -0.006 0.000 0.203 428 D C 2.173 178.427 176.300 -0.076 0.000 0.977 428 D CA 1.572 55.534 54.000 -0.063 0.000 0.844 428 D CB -0.444 40.288 40.800 -0.114 0.000 1.002 428 D HN 0.331 nan 8.370 nan 0.000 0.461 429 A N 1.188 123.946 122.820 -0.104 0.000 1.927 429 A HA -0.154 4.163 4.320 -0.006 0.000 0.220 429 A C 2.613 180.188 177.584 -0.016 0.000 1.185 429 A CA 1.531 53.522 52.037 -0.076 0.000 0.639 429 A CB -0.731 18.269 19.000 0.000 0.000 0.820 429 A HN 0.391 nan 8.150 nan 0.000 0.451 430 L N -2.199 119.029 121.223 0.009 0.000 2.042 430 L HA 0.336 4.672 4.340 -0.006 0.000 0.204 430 L C 1.874 178.746 176.870 0.004 0.000 1.130 430 L CA 0.799 55.648 54.840 0.016 0.000 0.779 430 L CB -1.502 40.574 42.059 0.029 0.000 0.918 430 L HN 0.678 nan 8.230 nan 0.000 0.450 431 G N -0.447 108.356 108.800 0.006 0.000 2.499 431 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.232 431 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.232 431 G C 0.496 175.400 174.900 0.008 0.000 1.251 431 G CA 0.099 45.199 45.100 -0.000 0.000 0.917 431 G HN 0.274 nan 8.290 nan 0.000 0.580 432 E N -0.297 119.905 120.200 0.004 0.000 2.171 432 E HA -0.151 4.196 4.350 -0.006 0.000 0.197 432 E C 2.681 179.291 176.600 0.017 0.000 0.997 432 E CA 1.416 57.822 56.400 0.009 0.000 0.810 432 E CB -0.590 29.112 29.700 0.003 0.000 0.738 432 E HN 0.838 nan 8.360 nan 0.000 0.467 433 V N 0.774 120.698 119.914 0.017 0.000 2.636 433 V HA -0.253 3.863 4.120 -0.006 0.000 0.258 433 V C 2.061 178.174 176.094 0.033 0.000 1.092 433 V CA 1.537 63.853 62.300 0.026 0.000 1.110 433 V CB -0.115 31.723 31.823 0.025 0.000 0.685 433 V HN 0.064 nan 8.190 nan 0.000 0.481 434 V N -0.650 119.282 119.914 0.031 0.000 2.374 434 V HA 0.020 4.136 4.120 -0.006 0.000 0.241 434 V C 2.276 178.393 176.094 0.038 0.000 1.034 434 V CA 1.497 63.819 62.300 0.036 0.000 1.037 434 V CB -0.549 31.298 31.823 0.040 0.000 0.682 434 V HN 0.469 nan 8.190 nan 0.000 0.463 435 E N 0.901 121.122 120.200 0.035 0.000 2.511 435 E HA 0.006 4.353 4.350 -0.006 0.000 0.196 435 E C 0.519 177.138 176.600 0.032 0.000 1.066 435 E CA 0.051 56.472 56.400 0.035 0.000 0.871 435 E CB -0.288 29.431 29.700 0.031 0.000 0.863 435 E HN 0.434 nan 8.360 nan 0.000 0.520 436 N N 1.338 120.058 118.700 0.033 0.000 2.621 436 N HA 0.032 4.769 4.740 -0.006 0.000 0.237 436 N C 0.411 175.948 175.510 0.045 0.000 0.997 436 N CA 0.024 53.095 53.050 0.034 0.000 0.918 436 N CB 0.739 39.244 38.487 0.030 0.000 1.122 436 N HN -0.086 nan 8.380 nan 0.000 0.510 437 E N 1.332 121.558 120.200 0.043 0.000 2.160 437 E HA -0.182 4.165 4.350 -0.006 0.000 0.195 437 E C 0.473 177.118 176.600 0.075 0.000 0.991 437 E CA 1.158 57.587 56.400 0.048 0.000 0.810 437 E CB 0.311 30.032 29.700 0.036 0.000 0.742 437 E HN 0.592 nan 8.360 nan 0.000 0.466 438 D N 0.476 120.926 120.400 0.083 0.000 2.133 438 D HA -0.176 4.461 4.640 -0.006 0.000 0.195 438 D C 1.894 178.320 176.300 0.211 0.000 0.997 438 D CA 1.075 55.154 54.000 0.130 0.000 0.840 438 D CB -0.072 40.778 40.800 0.083 0.000 0.947 438 D HN 0.116 nan 8.370 nan 0.000 0.452 439 L N 1.124 122.431 121.223 0.140 0.000 2.049 439 L HA -0.105 4.232 4.340 -0.006 0.000 0.203 439 L C 2.687 179.665 176.870 0.180 0.000 1.074 439 L CA 1.221 56.153 54.840 0.154 0.000 0.749 439 L CB -1.270 40.832 42.059 0.071 0.000 0.907 439 L HN 0.030 nan 8.230 nan 0.000 0.439 440 S N 0.206 115.969 115.700 0.106 0.000 2.389 440 S HA -0.327 4.140 4.470 -0.006 0.000 0.231 440 S C 2.066 176.701 174.600 0.058 0.000 1.052 440 S CA 1.500 59.743 58.200 0.072 0.000 1.053 440 S CB -0.780 62.446 63.200 0.043 0.000 0.886 440 S HN 0.421 nan 8.310 nan 0.000 0.456 441 R N -0.466 120.063 120.500 0.047 0.000 2.328 441 R HA 0.121 4.458 4.340 -0.006 0.000 0.207 441 R C 1.037 177.195 176.300 -0.237 0.000 1.056 441 R CA 1.159 57.205 56.100 -0.090 0.000 1.016 441 R CB -0.265 29.954 30.300 -0.134 0.000 0.872 441 R HN 0.537 nan 8.270 nan 0.000 0.471 442 F N -1.208 118.743 119.950 0.002 0.000 2.495 442 F HA 0.105 4.628 4.527 -0.005 0.000 0.271 442 F C 2.020 177.822 175.800 0.003 0.000 0.889 442 F CA -0.215 57.786 58.000 0.002 0.000 1.129 442 F CB -0.197 38.803 39.000 0.000 0.000 1.169 442 F HN -0.244 nan 8.300 nan 0.000 0.781 443 I N 0.882 121.592 120.570 0.233 0.000 2.264 443 I HA -0.150 4.016 4.170 -0.006 0.000 0.248 443 I C 0.869 177.033 176.117 0.079 0.000 1.111 443 I CA 1.523 62.897 61.300 0.122 0.000 1.382 443 I CB -1.212 36.840 38.000 0.087 0.000 1.060 443 I HN -0.004 nan 8.210 nan 0.000 0.418 444 L N 0.000 121.261 121.223 0.063 0.000 2.949 444 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 444 L CA 0.000 54.862 54.840 0.036 0.000 0.813 444 L CB 0.000 42.075 42.059 0.027 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502