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 3osc_1_B DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSNAMK KEIASHLLEI GAVFLQPNDP FTWSSGMKSP IYCDNRLTLS DATA SEQUENCE YPKVRQTIAA GLEELIKEHF PTVEVIAGTA TAGIAHAAWV SDRMDLPMCY DATA SEQUENCE VRSXXXXXXX GNQIEGKAEK GQKVVVVEDL ISTGGSAITC VEALREAGCE DATA SEQUENCE VLGIVSIFTY ELEAGKEKLE AANVASYSLS DYSALTEVAA EKGIIGQAET DATA SEQUENCE KKLQEWRKNP ADEAWITA 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.601 175.510 0.152 0.000 1.280 -7 N CA 0.000 53.122 53.050 0.119 0.000 0.885 -7 N CB 0.000 38.556 38.487 0.116 0.000 1.341 -6 L N 0.082 121.369 121.223 0.106 0.000 2.081 -6 L HA -0.100 4.242 4.340 0.003 0.000 0.212 -6 L C 2.120 179.054 176.870 0.106 0.000 1.080 -6 L CA 1.800 56.687 54.840 0.078 0.000 0.754 -6 L CB -1.111 40.973 42.059 0.042 0.000 0.893 -6 L HN 0.747 nan 8.230 nan 0.000 0.433 -5 Y N -0.579 119.760 120.300 0.065 0.000 2.097 -5 Y HA -0.361 4.191 4.550 0.003 0.000 0.282 -5 Y C 2.579 178.536 175.900 0.095 0.000 1.152 -5 Y CA 1.818 59.962 58.100 0.073 0.000 1.136 -5 Y CB -0.527 37.982 38.460 0.081 0.000 0.975 -5 Y HN 0.166 nan 8.280 nan 0.000 0.498 -4 F N 1.092 121.073 119.950 0.052 0.000 2.134 -4 F HA -0.210 4.318 4.527 0.002 0.000 0.299 -4 F C 2.585 178.335 175.800 -0.085 0.000 1.097 -4 F CA 2.172 60.153 58.000 -0.032 0.000 1.264 -4 F CB -0.890 38.144 39.000 0.057 0.000 1.001 -4 F HN 0.254 nan 8.300 nan 0.000 0.479 -3 Q N -0.207 119.521 119.800 -0.120 0.000 2.014 -3 Q HA -0.273 4.069 4.340 0.003 0.000 0.207 -3 Q C 2.482 178.311 176.000 -0.285 0.000 0.993 -3 Q CA 2.572 58.248 55.803 -0.212 0.000 0.850 -3 Q CB -0.658 28.052 28.738 -0.047 0.000 0.916 -3 Q HN 0.465 nan 8.270 nan 0.000 0.417 -2 S N 0.247 115.816 115.700 -0.218 0.000 2.353 -2 S HA -0.222 4.249 4.470 0.003 0.000 0.222 -2 S C 1.793 176.224 174.600 -0.282 0.000 1.035 -2 S CA 1.742 59.818 58.200 -0.207 0.000 1.025 -2 S CB -0.525 62.581 63.200 -0.158 0.000 0.902 -2 S HN 0.556 nan 8.310 nan 0.000 0.440 -1 N N 1.391 119.833 118.700 -0.429 0.000 2.166 -1 N HA 0.029 4.770 4.740 0.003 0.000 0.186 -1 N C 1.720 177.017 175.510 -0.356 0.000 1.019 -1 N CA 1.636 54.437 53.050 -0.415 0.000 0.856 -1 N CB -0.753 37.394 38.487 -0.565 0.000 0.993 -1 N HN 0.461 nan 8.380 nan 0.000 0.426 0 A N 0.291 122.786 122.820 -0.541 0.000 1.902 0 A HA -0.121 4.201 4.320 0.003 0.000 0.217 0 A C 2.231 179.650 177.584 -0.274 0.000 1.181 0 A CA 1.735 53.459 52.037 -0.522 0.000 0.623 0 A CB -0.656 17.805 19.000 -0.899 0.000 0.818 0 A HN 0.420 nan 8.150 nan 0.000 0.443 1 M N 0.187 119.647 119.600 -0.234 0.000 2.159 1 M HA -0.113 4.369 4.480 0.003 0.000 0.263 1 M C 1.737 177.990 176.300 -0.078 0.000 1.063 1 M CA 1.856 57.082 55.300 -0.125 0.000 1.110 1 M CB -0.443 32.094 32.600 -0.106 0.000 1.374 1 M HN 0.369 nan 8.290 nan 0.000 0.411 2 K N -0.272 120.071 120.400 -0.095 0.000 2.097 2 K HA -0.150 4.171 4.320 0.003 0.000 0.206 2 K C 1.964 178.552 176.600 -0.019 0.000 1.049 2 K CA 1.596 57.857 56.287 -0.043 0.000 0.933 2 K CB -0.178 32.286 32.500 -0.059 0.000 0.717 2 K HN 0.428 nan 8.250 nan 0.000 0.442 3 K N 0.582 120.948 120.400 -0.057 0.000 2.103 3 K HA -0.073 4.248 4.320 0.003 0.000 0.204 3 K C 1.999 178.569 176.600 -0.049 0.000 1.052 3 K CA 0.843 57.103 56.287 -0.045 0.000 0.945 3 K CB 0.111 32.575 32.500 -0.060 0.000 0.722 3 K HN 0.084 nan 8.250 nan 0.000 0.443 4 E N 1.046 121.217 120.200 -0.048 0.000 2.051 4 E HA -0.145 4.206 4.350 0.003 0.000 0.192 4 E C 2.083 178.715 176.600 0.054 0.000 0.991 4 E CA 0.934 57.312 56.400 -0.036 0.000 0.799 4 E CB -0.120 29.593 29.700 0.021 0.000 0.748 4 E HN 0.215 nan 8.360 nan 0.000 0.449 5 I N 1.276 121.906 120.570 0.100 0.000 2.226 5 I HA -0.200 3.972 4.170 0.003 0.000 0.245 5 I C 2.455 178.615 176.117 0.072 0.000 1.100 5 I CA 1.044 62.423 61.300 0.131 0.000 1.374 5 I CB -1.515 36.532 38.000 0.079 0.000 1.057 5 I HN -0.054 nan 8.210 nan 0.000 0.413 6 A N 0.167 123.015 122.820 0.047 0.000 1.883 6 A HA -0.252 4.069 4.320 0.003 0.000 0.217 6 A C 2.643 180.194 177.584 -0.055 0.000 1.186 6 A CA 2.343 54.396 52.037 0.025 0.000 0.624 6 A CB -0.966 18.069 19.000 0.059 0.000 0.822 6 A HN 0.423 nan 8.150 nan 0.000 0.444 7 S N -1.092 114.554 115.700 -0.091 0.000 2.359 7 S HA -0.245 4.226 4.470 0.003 0.000 0.224 7 S C 1.877 176.349 174.600 -0.214 0.000 1.035 7 S CA 1.928 60.024 58.200 -0.173 0.000 1.018 7 S CB -0.527 62.531 63.200 -0.237 0.000 0.876 7 S HN 0.759 nan 8.310 nan 0.000 0.448 8 H N 0.683 119.688 119.070 -0.108 0.000 2.387 8 H HA 0.090 4.647 4.556 0.003 0.000 0.299 8 H C 2.041 177.256 175.328 -0.188 0.000 1.090 8 H CA 1.707 57.669 56.048 -0.143 0.000 1.332 8 H CB -0.144 29.544 29.762 -0.123 0.000 1.386 8 H HN 0.298 nan 8.280 nan 0.000 0.516 9 L N -0.079 121.106 121.223 -0.063 0.000 2.093 9 L HA -0.166 4.175 4.340 0.003 0.000 0.208 9 L C 2.080 178.810 176.870 -0.233 0.000 1.085 9 L CA 0.815 55.558 54.840 -0.161 0.000 0.755 9 L CB -0.348 41.585 42.059 -0.210 0.000 0.904 9 L HN 0.295 nan 8.230 nan 0.000 0.435 10 L N -0.426 120.664 121.223 -0.223 0.000 2.027 10 L HA -0.204 4.138 4.340 0.003 0.000 0.206 10 L C 2.576 179.283 176.870 -0.270 0.000 1.074 10 L CA 1.366 56.042 54.840 -0.273 0.000 0.745 10 L CB -0.542 41.400 42.059 -0.196 0.000 0.898 10 L HN 0.273 nan 8.230 nan 0.000 0.433 11 E N 0.533 120.609 120.200 -0.206 0.000 2.070 11 E HA -0.258 4.094 4.350 0.003 0.000 0.197 11 E C 1.979 178.455 176.600 -0.207 0.000 1.004 11 E CA 1.843 58.135 56.400 -0.180 0.000 0.805 11 E CB -0.253 29.352 29.700 -0.159 0.000 0.744 11 E HN 0.664 nan 8.360 nan 0.000 0.451 12 I N -3.156 117.246 120.570 -0.281 0.000 3.684 12 I HA 0.284 4.455 4.170 0.003 0.000 0.304 12 I C 1.155 177.176 176.117 -0.160 0.000 1.278 12 I CA 0.565 61.663 61.300 -0.335 0.000 1.272 12 I CB -0.006 37.595 38.000 -0.666 0.000 1.029 12 I HN 0.146 nan 8.210 nan 0.000 0.458 13 G N 1.469 110.123 108.800 -0.244 0.000 2.147 13 G HA2 -0.316 3.646 3.960 0.003 0.000 0.244 13 G HA3 -0.316 3.646 3.960 0.003 0.000 0.244 13 G C 0.940 175.753 174.900 -0.144 0.000 1.005 13 G CA 0.385 45.303 45.100 -0.304 0.000 0.713 13 G HN 0.718 nan 8.290 nan 0.000 0.515 14 A N -1.433 121.284 122.820 -0.172 0.000 2.016 14 A HA 0.591 4.912 4.320 0.003 0.000 0.217 14 A C 1.106 178.603 177.584 -0.146 0.000 1.162 14 A CA 1.797 53.776 52.037 -0.096 0.000 0.662 14 A CB 0.395 19.320 19.000 -0.124 0.000 0.812 14 A HN 1.201 nan 8.150 nan 0.000 0.450 15 V N -1.141 118.608 119.914 -0.275 0.000 2.888 15 V HA 0.579 4.701 4.120 0.003 0.000 0.309 15 V C -1.466 174.443 176.094 -0.308 0.000 1.114 15 V CA -0.629 61.544 62.300 -0.212 0.000 0.940 15 V CB 1.857 33.479 31.823 -0.336 0.000 1.021 15 V HN 0.277 nan 8.190 nan 0.000 0.426 16 F N 3.225 123.224 119.950 0.081 0.000 2.565 16 F HA 0.692 5.219 4.527 0.001 0.000 0.313 16 F C -0.383 175.557 175.800 0.235 0.000 1.091 16 F CA -0.649 57.456 58.000 0.174 0.000 0.915 16 F CB 2.043 41.228 39.000 0.310 0.000 1.208 16 F HN 0.132 nan 8.300 nan 0.000 0.453 17 L N 3.143 124.585 121.223 0.366 0.000 2.343 17 L HA 0.490 4.831 4.340 0.003 0.000 0.278 17 L C -0.945 176.052 176.870 0.213 0.000 0.996 17 L CA -0.362 54.626 54.840 0.246 0.000 0.831 17 L CB 1.727 43.834 42.059 0.079 0.000 1.232 17 L HN 0.674 nan 8.230 nan 0.000 0.413 18 Q N 4.561 124.463 119.800 0.171 0.000 3.230 18 Q HA 0.194 4.536 4.340 0.003 0.000 0.303 18 Q C -1.866 174.127 176.000 -0.012 0.000 0.884 18 Q CA -1.464 54.335 55.803 -0.006 0.000 0.859 18 Q CB 1.665 30.257 28.738 -0.243 0.000 1.432 18 Q HN 0.387 nan 8.270 nan 0.000 0.403 19 P HA -0.144 nan 4.420 nan 0.000 0.222 19 P C 0.338 177.711 177.300 0.121 0.000 1.147 19 P CA 1.194 64.395 63.100 0.167 0.000 0.790 19 P CB 0.439 32.227 31.700 0.145 0.000 0.780 20 N N -0.564 118.148 118.700 0.021 0.000 2.280 20 N HA 0.000 4.742 4.740 0.003 0.000 0.192 20 N C -0.079 175.380 175.510 -0.085 0.000 1.109 20 N CA 0.568 53.602 53.050 -0.027 0.000 0.855 20 N CB -0.005 38.469 38.487 -0.021 0.000 0.974 20 N HN 0.121 nan 8.380 nan 0.000 0.482 21 D N 0.131 120.454 120.400 -0.129 0.000 2.714 21 D HA 0.224 4.866 4.640 0.003 0.000 0.264 21 D C -2.849 173.245 176.300 -0.344 0.000 1.231 21 D CA -1.717 52.156 54.000 -0.212 0.000 0.802 21 D CB 0.949 41.620 40.800 -0.216 0.000 1.319 21 D HN -0.111 nan 8.370 nan 0.000 0.528 22 P HA 0.123 nan 4.420 nan 0.000 0.265 22 P C -0.285 176.853 177.300 -0.269 0.000 1.187 22 P CA 0.125 63.126 63.100 -0.165 0.000 0.766 22 P CB 0.344 32.022 31.700 -0.037 0.000 0.820 23 F N 0.241 120.182 119.950 -0.015 0.000 2.348 23 F HA 0.491 5.019 4.527 0.002 0.000 0.308 23 F C 1.120 176.887 175.800 -0.055 0.000 1.175 23 F CA 0.169 58.153 58.000 -0.027 0.000 1.080 23 F CB 0.487 39.511 39.000 0.041 0.000 1.341 23 F HN 0.063 nan 8.300 nan 0.000 0.518 24 T N 1.082 115.772 114.554 0.227 0.000 3.066 24 T HA 0.176 4.528 4.350 0.003 0.000 0.318 24 T C -0.988 173.868 174.700 0.260 0.000 0.979 24 T CA -0.645 61.532 62.100 0.127 0.000 1.025 24 T CB 0.221 69.153 68.868 0.106 0.000 1.002 24 T HN 0.239 nan 8.240 nan 0.000 0.453 25 W N 2.071 123.485 121.300 0.190 0.000 2.049 25 W HA 0.181 4.842 4.660 0.002 0.000 0.356 25 W C 1.956 178.552 176.519 0.127 0.000 1.323 25 W CA -0.902 56.541 57.345 0.162 0.000 1.336 25 W CB -0.363 29.189 29.460 0.153 0.000 1.176 25 W HN 0.760 nan 8.180 nan 0.000 0.623 26 S N -0.500 115.416 115.700 0.359 0.000 2.407 26 S HA -0.286 4.186 4.470 0.003 0.000 0.235 26 S C 1.765 176.484 174.600 0.199 0.000 1.036 26 S CA 1.888 60.218 58.200 0.218 0.000 1.013 26 S CB -1.048 62.243 63.200 0.152 0.000 0.820 26 S HN 0.480 nan 8.310 nan 0.000 0.476 27 S N 0.969 116.822 115.700 0.254 0.000 2.447 27 S HA 0.298 4.770 4.470 0.003 0.000 0.233 27 S C 1.792 176.493 174.600 0.168 0.000 1.006 27 S CA 0.826 59.149 58.200 0.205 0.000 0.957 27 S CB -0.985 62.367 63.200 0.254 0.000 0.773 27 S HN 1.660 nan 8.310 nan 0.000 0.507 28 G N 0.695 109.603 108.800 0.180 0.000 2.159 28 G HA2 -0.254 3.708 3.960 0.003 0.000 0.227 28 G HA3 -0.254 3.708 3.960 0.003 0.000 0.227 28 G C -0.104 174.858 174.900 0.102 0.000 0.986 28 G CA 0.140 45.314 45.100 0.124 0.000 0.651 28 G HN 0.591 nan 8.290 nan 0.000 0.523 29 M N 1.549 121.220 119.600 0.118 0.000 2.162 29 M HA 0.430 4.912 4.480 0.003 0.000 0.356 29 M C 0.310 176.588 176.300 -0.038 0.000 1.303 29 M CA -0.524 54.815 55.300 0.064 0.000 1.116 29 M CB 0.423 33.073 32.600 0.083 0.000 1.632 29 M HN -0.075 nan 8.290 nan 0.000 0.469 30 K N 2.682 123.117 120.400 0.057 0.000 2.319 30 K HA 0.268 4.589 4.320 0.003 0.000 0.265 30 K C -0.578 176.078 176.600 0.093 0.000 1.000 30 K CA -0.024 56.321 56.287 0.097 0.000 0.943 30 K CB 1.220 33.821 32.500 0.169 0.000 0.950 30 K HN 0.726 nan 8.250 nan 0.000 0.485 31 S N 1.295 116.973 115.700 -0.037 0.000 2.537 31 S HA 0.420 4.891 4.470 0.003 0.000 0.270 31 S C -2.482 171.970 174.600 -0.245 0.000 1.142 31 S CA -1.133 56.776 58.200 -0.484 0.000 0.870 31 S CB 1.633 64.212 63.200 -1.034 0.000 1.112 31 S HN 0.320 nan 8.310 nan 0.000 0.466 32 P HA 0.334 nan 4.420 nan 0.000 0.261 32 P C -0.027 177.267 177.300 -0.010 0.000 1.268 32 P CA 0.139 63.092 63.100 -0.245 0.000 0.833 32 P CB 0.071 31.478 31.700 -0.489 0.000 1.231 33 I N -0.556 119.961 120.570 -0.089 0.000 2.686 33 I HA 0.483 4.654 4.170 0.003 0.000 0.295 33 I C -1.833 174.400 176.117 0.193 0.000 1.114 33 I CA -1.530 59.843 61.300 0.123 0.000 1.038 33 I CB 2.656 40.688 38.000 0.054 0.000 1.238 33 I HN -0.273 nan 8.210 nan 0.000 0.420 34 Y N 6.978 127.215 120.300 -0.105 0.000 2.425 34 Y HA 0.652 5.204 4.550 0.002 0.000 0.344 34 Y C -1.391 174.516 175.900 0.012 0.000 0.969 34 Y CA -0.740 57.226 58.100 -0.222 0.000 1.052 34 Y CB 1.648 39.501 38.460 -1.012 0.000 1.215 34 Y HN 0.707 nan 8.280 nan 0.000 0.451 35 C N 5.826 124.747 119.300 -0.631 0.000 2.551 35 C HA 0.538 5.000 4.460 0.003 0.000 0.332 35 C C -1.622 173.006 174.990 -0.603 0.000 1.139 35 C CA -0.422 58.313 59.018 -0.472 0.000 1.328 35 C CB 0.673 28.285 27.740 -0.214 0.000 1.903 35 C HN 0.918 nan 8.230 nan 0.000 0.459 36 D N 3.996 124.162 120.400 -0.389 0.000 2.429 36 D HA 0.291 4.932 4.640 0.003 0.000 0.255 36 D C 0.471 176.717 176.300 -0.091 0.000 1.257 36 D CA -0.128 53.743 54.000 -0.215 0.000 0.890 36 D CB 0.306 41.053 40.800 -0.088 0.000 1.267 36 D HN 0.575 nan 8.370 nan 0.000 0.521 37 N N 1.234 119.874 118.700 -0.099 0.000 2.609 37 N HA -0.031 4.710 4.740 0.003 0.000 0.190 37 N C 1.376 176.935 175.510 0.080 0.000 1.157 37 N CA 0.296 53.325 53.050 -0.035 0.000 0.918 37 N CB 0.112 38.557 38.487 -0.071 0.000 0.978 37 N HN 0.453 nan 8.380 nan 0.000 0.448 38 R N -0.114 120.429 120.500 0.071 0.000 2.189 38 R HA 0.018 4.360 4.340 0.003 0.000 0.223 38 R C 1.142 177.522 176.300 0.133 0.000 1.092 38 R CA 0.514 56.681 56.100 0.111 0.000 0.989 38 R CB -0.128 30.210 30.300 0.063 0.000 0.876 38 R HN 0.096 nan 8.270 nan 0.000 0.457 39 L N 0.539 121.841 121.223 0.132 0.000 2.362 39 L HA -0.102 4.240 4.340 0.003 0.000 0.219 39 L C 2.475 179.500 176.870 0.258 0.000 1.134 39 L CA 1.702 56.653 54.840 0.185 0.000 0.807 39 L CB -1.016 41.158 42.059 0.192 0.000 0.927 39 L HN 0.286 nan 8.230 nan 0.000 0.447 40 T N -3.676 111.006 114.554 0.213 0.000 2.881 40 T HA -0.163 4.189 4.350 0.003 0.000 0.270 40 T C 1.781 176.607 174.700 0.212 0.000 1.068 40 T CA 0.825 63.060 62.100 0.225 0.000 1.131 40 T CB -0.420 68.594 68.868 0.243 0.000 0.871 40 T HN 0.118 nan 8.240 nan 0.000 0.479 41 L N 1.544 122.888 121.223 0.203 0.000 2.265 41 L HA 0.110 4.452 4.340 0.003 0.000 0.215 41 L C 2.649 179.568 176.870 0.082 0.000 1.117 41 L CA 1.137 56.087 54.840 0.183 0.000 0.782 41 L CB -0.758 41.407 42.059 0.176 0.000 0.914 41 L HN 0.264 nan 8.230 nan 0.000 0.441 42 S N -2.118 113.612 115.700 0.051 0.000 2.593 42 S HA 0.134 4.606 4.470 0.003 0.000 0.217 42 S C -0.286 174.056 174.600 -0.429 0.000 0.966 42 S CA -0.000 58.097 58.200 -0.171 0.000 0.914 42 S CB -0.198 62.858 63.200 -0.239 0.000 0.776 42 S HN 0.271 nan 8.310 nan 0.000 0.523 43 Y N 0.637 120.912 120.300 -0.041 0.000 2.646 43 Y HA 0.335 4.886 4.550 0.001 0.000 0.334 43 Y C -2.195 173.626 175.900 -0.131 0.000 1.004 43 Y CA -2.357 55.702 58.100 -0.067 0.000 1.301 43 Y CB 1.017 39.445 38.460 -0.053 0.000 1.093 43 Y HN 0.012 nan 8.280 nan 0.000 0.530 44 P HA -0.266 nan 4.420 nan 0.000 0.216 44 P C 1.135 178.341 177.300 -0.157 0.000 1.167 44 P CA 2.092 65.104 63.100 -0.146 0.000 0.914 44 P CB 0.406 32.041 31.700 -0.109 0.000 0.793 45 K N -0.713 119.635 120.400 -0.087 0.000 2.063 45 K HA -0.110 4.211 4.320 0.003 0.000 0.208 45 K C 2.001 178.499 176.600 -0.171 0.000 1.048 45 K CA 1.451 57.673 56.287 -0.108 0.000 0.928 45 K CB -0.978 31.487 32.500 -0.059 0.000 0.713 45 K HN 0.036 nan 8.250 nan 0.000 0.442 46 V N 2.318 122.138 119.914 -0.157 0.000 2.307 46 V HA -0.254 3.868 4.120 0.003 0.000 0.245 46 V C 2.463 178.436 176.094 -0.201 0.000 1.045 46 V CA 2.046 64.196 62.300 -0.249 0.000 1.024 46 V CB -0.694 31.018 31.823 -0.185 0.000 0.651 46 V HN 0.405 nan 8.190 nan 0.000 0.449 47 R N 0.579 120.967 120.500 -0.186 0.000 2.120 47 R HA -0.209 4.132 4.340 0.003 0.000 0.234 47 R C 2.004 178.119 176.300 -0.307 0.000 1.123 47 R CA 1.837 57.788 56.100 -0.248 0.000 0.975 47 R CB -0.519 29.444 30.300 -0.561 0.000 0.866 47 R HN 0.538 nan 8.270 nan 0.000 0.446 48 Q N 0.547 120.151 119.800 -0.325 0.000 2.123 48 Q HA -0.041 4.300 4.340 0.003 0.000 0.199 48 Q C 1.896 177.808 176.000 -0.148 0.000 0.966 48 Q CA 1.972 57.622 55.803 -0.255 0.000 0.845 48 Q CB 0.067 28.669 28.738 -0.228 0.000 0.907 48 Q HN 0.387 nan 8.270 nan 0.000 0.439 49 T N 1.276 115.735 114.554 -0.159 0.000 2.788 49 T HA -0.084 4.267 4.350 0.003 0.000 0.268 49 T C 1.841 176.492 174.700 -0.082 0.000 1.044 49 T CA 0.883 62.905 62.100 -0.130 0.000 1.139 49 T CB -0.105 68.638 68.868 -0.208 0.000 0.867 49 T HN 0.199 nan 8.240 nan 0.000 0.454 50 I N 1.220 121.747 120.570 -0.073 0.000 2.202 50 I HA -0.135 4.037 4.170 0.003 0.000 0.242 50 I C 2.946 179.093 176.117 0.050 0.000 1.091 50 I CA 1.035 62.333 61.300 -0.004 0.000 1.368 50 I CB -0.504 37.517 38.000 0.035 0.000 1.058 50 I HN 0.183 nan 8.210 nan 0.000 0.410 51 A N 0.890 123.750 122.820 0.068 0.000 1.902 51 A HA -0.175 4.146 4.320 0.003 0.000 0.217 51 A C 2.545 180.170 177.584 0.068 0.000 1.181 51 A CA 1.926 54.037 52.037 0.124 0.000 0.623 51 A CB -0.817 18.260 19.000 0.128 0.000 0.818 51 A HN 0.436 nan 8.150 nan 0.000 0.443 52 A N -0.505 122.325 122.820 0.017 0.000 1.902 52 A HA 0.132 4.454 4.320 0.003 0.000 0.217 52 A C 2.414 180.004 177.584 0.009 0.000 1.181 52 A CA 1.935 53.976 52.037 0.006 0.000 0.623 52 A CB -1.385 17.604 19.000 -0.019 0.000 0.818 52 A HN 0.717 nan 8.150 nan 0.000 0.443 53 G N -0.040 108.763 108.800 0.005 0.000 2.421 53 G HA2 -0.182 3.780 3.960 0.003 0.000 0.216 53 G HA3 -0.182 3.780 3.960 0.003 0.000 0.216 53 G C 1.550 176.464 174.900 0.023 0.000 1.171 53 G CA 1.065 46.167 45.100 0.004 0.000 0.775 53 G HN 0.433 nan 8.290 nan 0.000 0.543 54 L N 0.243 121.495 121.223 0.047 0.000 2.083 54 L HA -0.071 4.270 4.340 0.003 0.000 0.209 54 L C 2.755 179.669 176.870 0.074 0.000 1.083 54 L CA 1.526 56.408 54.840 0.071 0.000 0.752 54 L CB -0.397 41.718 42.059 0.094 0.000 0.899 54 L HN 0.382 nan 8.230 nan 0.000 0.433 55 E N 0.446 120.684 120.200 0.063 0.000 2.077 55 E HA -0.298 4.054 4.350 0.003 0.000 0.193 55 E C 2.046 178.662 176.600 0.027 0.000 0.989 55 E CA 1.462 57.895 56.400 0.054 0.000 0.800 55 E CB 0.132 29.860 29.700 0.047 0.000 0.746 55 E HN 0.344 nan 8.360 nan 0.000 0.452 56 E N 0.594 120.797 120.200 0.006 0.000 2.106 56 E HA -0.134 4.218 4.350 0.003 0.000 0.192 56 E C 2.077 178.643 176.600 -0.056 0.000 0.984 56 E CA 0.961 57.343 56.400 -0.030 0.000 0.806 56 E CB -0.238 29.439 29.700 -0.038 0.000 0.750 56 E HN 0.351 nan 8.360 nan 0.000 0.458 57 L N 0.018 121.231 121.223 -0.017 0.000 2.083 57 L HA -0.121 4.220 4.340 0.003 0.000 0.209 57 L C 2.431 179.286 176.870 -0.024 0.000 1.083 57 L CA 0.986 55.822 54.840 -0.007 0.000 0.752 57 L CB -0.374 41.727 42.059 0.069 0.000 0.899 57 L HN 0.211 nan 8.230 nan 0.000 0.433 58 I N -0.294 120.309 120.570 0.056 0.000 2.315 58 I HA -0.264 3.907 4.170 0.003 0.000 0.248 58 I C 2.376 178.510 176.117 0.029 0.000 1.117 58 I CA 1.316 62.696 61.300 0.134 0.000 1.404 58 I CB -0.233 37.872 38.000 0.175 0.000 1.071 58 I HN 0.206 nan 8.210 nan 0.000 0.419 59 K N 0.525 120.909 120.400 -0.027 0.000 2.217 59 K HA -0.110 4.211 4.320 0.003 0.000 0.202 59 K C 1.847 178.357 176.600 -0.151 0.000 1.051 59 K CA 1.005 57.257 56.287 -0.058 0.000 0.952 59 K CB 0.022 32.495 32.500 -0.045 0.000 0.736 59 K HN 0.394 nan 8.250 nan 0.000 0.453 60 E N -0.442 119.593 120.200 -0.274 0.000 2.086 60 E HA -0.061 4.290 4.350 0.003 0.000 0.190 60 E C 1.787 178.000 176.600 -0.646 0.000 0.975 60 E CA 0.687 56.806 56.400 -0.469 0.000 0.813 60 E CB 0.196 29.508 29.700 -0.647 0.000 0.768 60 E HN 0.392 nan 8.360 nan 0.000 0.457 61 H N -1.289 117.451 119.070 -0.550 0.000 2.516 61 H HA 0.107 4.665 4.556 0.002 0.000 0.284 61 H C 0.170 175.025 175.328 -0.788 0.000 0.999 61 H CA 0.644 56.169 56.048 -0.871 0.000 1.303 61 H CB 0.564 29.371 29.762 -1.590 0.000 1.452 61 H HN 0.074 nan 8.280 nan 0.000 0.530 62 F N 1.297 121.286 119.950 0.065 0.000 2.564 62 F HA 0.311 4.840 4.527 0.002 0.000 0.329 62 F C -1.894 173.920 175.800 0.024 0.000 1.458 62 F CA -2.639 55.395 58.000 0.056 0.000 1.117 62 F CB 0.925 39.970 39.000 0.075 0.000 1.383 62 F HN -0.087 nan 8.300 nan 0.000 0.571 63 P HA -0.167 nan 4.420 nan 0.000 0.218 63 P C 1.538 178.881 177.300 0.072 0.000 1.148 63 P CA 1.724 64.858 63.100 0.056 0.000 0.822 63 P CB -0.183 31.523 31.700 0.010 0.000 0.784 64 T N -3.008 111.599 114.554 0.087 0.000 3.160 64 T HA 0.051 4.402 4.350 0.003 0.000 0.257 64 T C 0.886 175.625 174.700 0.066 0.000 1.147 64 T CA -0.341 61.799 62.100 0.067 0.000 1.064 64 T CB -1.290 67.614 68.868 0.061 0.000 0.949 64 T HN -0.054 nan 8.240 nan 0.000 0.526 65 V N 1.599 121.567 119.914 0.090 0.000 2.872 65 V HA -0.016 4.106 4.120 0.003 0.000 0.302 65 V C 0.808 176.926 176.094 0.041 0.000 1.166 65 V CA 0.940 63.280 62.300 0.067 0.000 1.298 65 V CB 0.487 32.363 31.823 0.088 0.000 0.894 65 V HN 0.640 nan 8.190 nan 0.000 0.509 66 E N 3.683 123.897 120.200 0.024 0.000 2.474 66 E HA 0.310 4.662 4.350 0.003 0.000 0.215 66 E C -0.790 175.817 176.600 0.010 0.000 0.867 66 E CA 0.057 56.467 56.400 0.016 0.000 1.135 66 E CB 1.438 31.144 29.700 0.010 0.000 1.147 66 E HN 0.554 nan 8.360 nan 0.000 0.534 67 V N 2.150 122.068 119.914 0.006 0.000 2.851 67 V HA 0.261 4.383 4.120 0.003 0.000 0.307 67 V C -1.096 174.999 176.094 0.003 0.000 1.129 67 V CA -0.891 61.410 62.300 0.002 0.000 0.932 67 V CB 2.445 34.263 31.823 -0.009 0.000 1.024 67 V HN 0.075 nan 8.190 nan 0.000 0.426 68 I N 3.240 123.817 120.570 0.011 0.000 2.359 68 I HA 0.739 4.911 4.170 0.003 0.000 0.294 68 I C 0.431 176.557 176.117 0.015 0.000 0.987 68 I CA -0.288 61.023 61.300 0.017 0.000 1.225 68 I CB 1.523 39.542 38.000 0.032 0.000 1.366 68 I HN 0.790 nan 8.210 nan 0.000 0.466 69 A N 5.054 127.881 122.820 0.012 0.000 2.318 69 A HA 0.797 5.118 4.320 0.003 0.000 0.317 69 A C 0.162 177.769 177.584 0.038 0.000 1.159 69 A CA -0.473 51.578 52.037 0.023 0.000 0.799 69 A CB 1.229 20.231 19.000 0.003 0.000 1.194 69 A HN 0.823 nan 8.150 nan 0.000 0.479 70 G N 0.835 109.677 108.800 0.070 0.000 2.437 70 G HA2 0.585 4.546 3.960 0.003 0.000 0.319 70 G HA3 0.585 4.546 3.960 0.003 0.000 0.319 70 G C 0.131 175.070 174.900 0.065 0.000 1.158 70 G CA 0.211 45.343 45.100 0.053 0.000 0.899 70 G HN 1.082 nan 8.290 nan 0.000 0.502 71 T N -2.004 112.563 114.554 0.021 0.000 2.948 71 T HA 0.659 5.010 4.350 0.003 0.000 0.285 71 T C 1.541 176.227 174.700 -0.023 0.000 1.019 71 T CA 0.615 62.724 62.100 0.015 0.000 1.013 71 T CB 1.376 70.244 68.868 -0.000 0.000 1.117 71 T HN 1.951 nan 8.240 nan 0.000 0.533 72 A N 1.524 124.336 122.820 -0.013 0.000 3.507 72 A HA -0.325 3.996 4.320 0.003 0.000 0.316 72 A C 1.940 179.463 177.584 -0.102 0.000 1.741 72 A CA 4.441 56.455 52.037 -0.037 0.000 0.982 72 A CB -2.280 16.700 19.000 -0.034 0.000 0.914 72 A HN 2.179 nan 8.150 nan 0.000 0.394 73 T N -5.088 109.407 114.554 -0.099 0.000 3.168 73 T HA 0.559 4.910 4.350 0.003 0.000 0.261 73 T C 1.844 176.483 174.700 -0.101 0.000 0.931 73 T CA 1.271 63.288 62.100 -0.138 0.000 0.949 73 T CB -0.534 68.266 68.868 -0.113 0.000 1.229 73 T HN 1.749 nan 8.240 nan 0.000 0.504 74 A N 1.457 124.245 122.820 -0.053 0.000 2.019 74 A HA 0.400 4.721 4.320 0.003 0.000 0.219 74 A C 2.295 179.910 177.584 0.052 0.000 1.164 74 A CA 1.542 53.576 52.037 -0.006 0.000 0.644 74 A CB -1.192 17.804 19.000 -0.006 0.000 0.805 74 A HN 0.694 nan 8.150 nan 0.000 0.449 75 G N -1.119 107.692 108.800 0.018 0.000 3.126 75 G HA2 0.231 4.193 3.960 0.003 0.000 0.224 75 G HA3 0.231 4.193 3.960 0.003 0.000 0.224 75 G C 1.247 176.149 174.900 0.003 0.000 1.142 75 G CA 0.325 45.466 45.100 0.068 0.000 0.759 75 G HN 0.418 nan 8.290 nan 0.000 0.550 76 I N 1.425 121.933 120.570 -0.102 0.000 2.142 76 I HA -0.200 3.972 4.170 0.003 0.000 0.240 76 I C 3.219 179.166 176.117 -0.285 0.000 1.078 76 I CA 1.220 62.408 61.300 -0.188 0.000 1.343 76 I CB -0.175 37.651 38.000 -0.291 0.000 1.046 76 I HN 0.223 nan 8.210 nan 0.000 0.405 77 A N 0.301 122.873 122.820 -0.413 0.000 1.908 77 A HA -0.265 4.057 4.320 0.003 0.000 0.218 77 A C 2.036 178.996 177.584 -1.040 0.000 1.181 77 A CA 1.934 53.450 52.037 -0.869 0.000 0.627 77 A CB -1.121 17.328 19.000 -0.917 0.000 0.818 77 A HN 0.486 nan 8.150 nan 0.000 0.445 78 H N -0.642 118.252 119.070 -0.292 0.000 2.389 78 H HA 0.153 4.710 4.556 0.002 0.000 0.299 78 H C 2.412 177.750 175.328 0.017 0.000 1.081 78 H CA 1.287 57.374 56.048 0.066 0.000 1.345 78 H CB -0.094 29.758 29.762 0.150 0.000 1.393 78 H HN 0.527 nan 8.280 nan 0.000 0.520 79 A N 0.926 123.769 122.820 0.038 0.000 1.972 79 A HA -0.099 4.223 4.320 0.003 0.000 0.219 79 A C 2.478 180.044 177.584 -0.030 0.000 1.169 79 A CA 1.399 53.450 52.037 0.024 0.000 0.635 79 A CB -0.919 18.086 19.000 0.007 0.000 0.810 79 A HN 0.472 nan 8.150 nan 0.000 0.446 80 A N -0.955 121.755 122.820 -0.183 0.000 1.898 80 A HA -0.119 4.202 4.320 0.003 0.000 0.216 80 A C 2.060 179.570 177.584 -0.123 0.000 1.181 80 A CA 1.317 53.214 52.037 -0.233 0.000 0.620 80 A CB -0.747 17.982 19.000 -0.451 0.000 0.819 80 A HN 0.752 nan 8.150 nan 0.000 0.442 81 W N -0.147 121.154 121.300 0.001 0.000 2.381 81 W HA -0.054 4.608 4.660 0.004 0.000 0.301 81 W C 2.232 178.766 176.519 0.024 0.000 1.205 81 W CA 1.026 58.374 57.345 0.005 0.000 1.285 81 W CB -1.221 28.238 29.460 -0.002 0.000 1.133 81 W HN 0.180 nan 8.180 nan 0.000 0.521 82 V N 0.676 120.740 119.914 0.250 0.000 2.343 82 V HA -0.287 3.835 4.120 0.003 0.000 0.247 82 V C 2.326 178.486 176.094 0.111 0.000 1.051 82 V CA 2.212 64.611 62.300 0.164 0.000 1.036 82 V CB -1.188 30.723 31.823 0.146 0.000 0.654 82 V HN 0.052 nan 8.190 nan 0.000 0.451 83 S N -0.174 115.577 115.700 0.084 0.000 2.368 83 S HA -0.251 4.221 4.470 0.003 0.000 0.225 83 S C 1.818 176.453 174.600 0.058 0.000 1.030 83 S CA 1.771 60.005 58.200 0.055 0.000 0.999 83 S CB -0.409 62.808 63.200 0.029 0.000 0.844 83 S HN 0.719 nan 8.310 nan 0.000 0.459 84 D N 1.110 121.556 120.400 0.076 0.000 2.084 84 D HA -0.065 4.576 4.640 0.003 0.000 0.196 84 D C 2.157 178.501 176.300 0.074 0.000 0.985 84 D CA 1.138 55.185 54.000 0.078 0.000 0.826 84 D CB -0.095 40.773 40.800 0.114 0.000 0.978 84 D HN 0.237 nan 8.370 nan 0.000 0.456 85 R N -0.653 119.900 120.500 0.090 0.000 2.105 85 R HA -0.041 4.301 4.340 0.003 0.000 0.239 85 R C 2.275 178.606 176.300 0.051 0.000 1.135 85 R CA 1.260 57.400 56.100 0.067 0.000 0.967 85 R CB -0.187 30.157 30.300 0.072 0.000 0.861 85 R HN 0.353 nan 8.270 nan 0.000 0.442 86 M N -0.237 119.396 119.600 0.054 0.000 2.509 86 M HA 0.035 4.516 4.480 0.003 0.000 0.250 86 M C -0.042 176.280 176.300 0.036 0.000 1.132 86 M CA 0.215 55.541 55.300 0.044 0.000 1.080 86 M CB 0.326 32.956 32.600 0.049 0.000 1.408 86 M HN -0.034 nan 8.290 nan 0.000 0.484 87 D N 1.890 122.312 120.400 0.037 0.000 2.746 87 D HA -0.149 4.492 4.640 0.003 0.000 0.236 87 D C -1.115 175.200 176.300 0.025 0.000 1.129 87 D CA 0.625 54.643 54.000 0.029 0.000 0.691 87 D CB -1.078 39.737 40.800 0.024 0.000 1.077 87 D HN 0.296 nan 8.370 nan 0.000 0.432 88 L N -0.454 120.786 121.223 0.028 0.000 2.330 88 L HA 0.651 4.992 4.340 0.003 0.000 0.271 88 L C -1.590 175.290 176.870 0.018 0.000 1.013 88 L CA -2.070 52.783 54.840 0.023 0.000 0.816 88 L CB 1.307 43.383 42.059 0.028 0.000 1.287 88 L HN -0.149 nan 8.230 nan 0.000 0.435 89 P HA 0.176 nan 4.420 nan 0.000 0.271 89 P C -0.983 176.321 177.300 0.006 0.000 1.233 89 P CA -0.200 62.903 63.100 0.005 0.000 0.789 89 P CB 0.593 32.292 31.700 -0.002 0.000 0.951 90 M N 1.467 121.068 119.600 0.002 0.000 2.531 90 M HA 0.591 5.073 4.480 0.003 0.000 0.286 90 M C -1.525 174.775 176.300 -0.001 0.000 1.232 90 M CA -0.558 54.746 55.300 0.008 0.000 0.877 90 M CB 1.611 34.219 32.600 0.014 0.000 1.726 90 M HN 0.664 nan 8.290 nan 0.000 0.463 91 C N 1.077 120.380 119.300 0.005 0.000 3.323 91 C HA 0.958 5.420 4.460 0.003 0.000 0.324 91 C C -1.569 173.450 174.990 0.048 0.000 1.428 91 C CA -0.755 58.239 59.018 -0.041 0.000 1.368 91 C CB 1.389 29.082 27.740 -0.078 0.000 1.731 91 C HN 1.062 nan 8.230 nan 0.000 0.455 92 Y N -1.353 118.926 120.300 -0.035 0.000 2.597 92 Y HA 0.830 5.382 4.550 0.003 0.000 0.340 92 Y C -1.450 174.431 175.900 -0.031 0.000 1.097 92 Y CA -1.557 56.521 58.100 -0.036 0.000 1.037 92 Y CB 0.791 39.225 38.460 -0.043 0.000 1.305 92 Y HN 0.665 nan 8.280 nan 0.000 0.463 93 V N 4.342 124.398 119.914 0.236 0.000 2.459 93 V HA 0.498 4.620 4.120 0.003 0.000 0.295 93 V C 0.465 176.672 176.094 0.187 0.000 1.029 93 V CA -0.828 61.551 62.300 0.133 0.000 0.874 93 V CB 1.411 33.265 31.823 0.053 0.000 0.985 93 V HN 0.962 nan 8.190 nan 0.000 0.438 94 R N 2.772 123.364 120.500 0.154 0.000 2.062 94 R HA 0.344 4.685 4.340 0.003 0.000 0.213 94 R C 0.455 176.788 176.300 0.054 0.000 1.214 94 R CA 1.116 57.289 56.100 0.123 0.000 0.951 94 R CB -0.141 30.225 30.300 0.111 0.000 0.804 94 R HN 0.973 nan 8.270 nan 0.000 0.473 104 N N 0.569 119.254 118.700 -0.025 0.000 2.520 104 N HA 0.121 4.862 4.740 0.003 0.000 0.273 104 N C 1.289 176.775 175.510 -0.040 0.000 1.155 104 N CA -0.278 52.749 53.050 -0.039 0.000 0.967 104 N CB 2.038 40.486 38.487 -0.064 0.000 1.092 104 N HN 0.782 nan 8.380 nan 0.000 0.457 105 Q N 1.759 121.541 119.800 -0.029 0.000 2.112 105 Q HA -0.063 4.279 4.340 0.003 0.000 0.206 105 Q C -0.221 175.755 176.000 -0.041 0.000 0.987 105 Q CA 1.225 57.018 55.803 -0.017 0.000 0.858 105 Q CB 0.170 28.899 28.738 -0.015 0.000 0.905 105 Q HN 0.598 nan 8.270 nan 0.000 0.420 106 I N 2.344 122.866 120.570 -0.080 0.000 2.359 106 I HA 0.217 4.389 4.170 0.003 0.000 0.284 106 I C -0.743 175.245 176.117 -0.216 0.000 1.018 106 I CA -0.634 60.590 61.300 -0.127 0.000 1.173 106 I CB 1.372 39.319 38.000 -0.089 0.000 1.326 106 I HN 0.025 nan 8.210 nan 0.000 0.462 107 E N 4.761 124.706 120.200 -0.424 0.000 2.266 107 E HA 0.658 5.009 4.350 0.003 0.000 0.277 107 E C 0.450 176.786 176.600 -0.439 0.000 1.018 107 E CA 0.018 56.097 56.400 -0.534 0.000 0.840 107 E CB 1.907 31.004 29.700 -1.004 0.000 1.082 107 E HN 0.831 nan 8.360 nan 0.000 0.395 108 G N 2.408 111.051 108.800 -0.263 0.000 2.631 108 G HA2 -0.206 3.755 3.960 0.003 0.000 0.504 108 G HA3 -0.206 3.755 3.960 0.003 0.000 0.504 108 G C -0.846 173.986 174.900 -0.113 0.000 1.306 108 G CA -0.879 44.124 45.100 -0.162 0.000 0.897 108 G HN 0.396 nan 8.290 nan 0.000 0.520 109 K N 0.230 120.584 120.400 -0.075 0.000 2.297 109 K HA 0.600 4.921 4.320 0.003 0.000 0.286 109 K C 0.264 176.832 176.600 -0.052 0.000 1.053 109 K CA 0.454 56.707 56.287 -0.056 0.000 0.940 109 K CB 1.400 33.877 32.500 -0.039 0.000 1.019 109 K HN 1.399 nan 8.250 nan 0.000 0.475 110 A N 4.043 126.833 122.820 -0.050 0.000 3.156 110 A HA 0.171 4.492 4.320 0.003 0.000 0.311 110 A C -0.806 176.757 177.584 -0.036 0.000 1.129 110 A CA -0.730 51.281 52.037 -0.043 0.000 0.809 110 A CB 0.256 19.226 19.000 -0.051 0.000 1.257 110 A HN 0.752 nan 8.150 nan 0.000 0.491 111 E N 1.402 121.585 120.200 -0.029 0.000 2.349 111 E HA 0.240 4.592 4.350 0.003 0.000 0.265 111 E C -0.327 176.261 176.600 -0.021 0.000 1.064 111 E CA -0.569 55.816 56.400 -0.024 0.000 0.886 111 E CB 1.085 30.773 29.700 -0.020 0.000 1.036 111 E HN 0.511 nan 8.360 nan 0.000 0.413 112 K N 0.636 121.025 120.400 -0.019 0.000 2.550 112 K HA -0.025 4.297 4.320 0.003 0.000 0.280 112 K C 0.973 177.565 176.600 -0.013 0.000 0.987 112 K CA 0.992 57.270 56.287 -0.016 0.000 1.048 112 K CB 0.122 32.614 32.500 -0.014 0.000 0.879 112 K HN 0.870 nan 8.250 nan 0.000 0.491 113 G N 1.446 110.239 108.800 -0.012 0.000 2.267 113 G HA2 -0.262 3.699 3.960 0.003 0.000 0.257 113 G HA3 -0.262 3.699 3.960 0.003 0.000 0.257 113 G C -0.076 174.819 174.900 -0.008 0.000 0.998 113 G CA -0.225 44.870 45.100 -0.009 0.000 0.620 113 G HN 0.542 nan 8.290 nan 0.000 0.529 114 Q N 1.176 120.969 119.800 -0.011 0.000 2.311 114 Q HA 0.289 4.630 4.340 0.003 0.000 0.272 114 Q C 0.402 176.394 176.000 -0.014 0.000 1.012 114 Q CA 0.437 56.233 55.803 -0.010 0.000 0.891 114 Q CB 0.638 29.369 28.738 -0.013 0.000 1.201 114 Q HN 0.519 nan 8.270 nan 0.000 0.391 115 K N 1.873 122.268 120.400 -0.008 0.000 2.349 115 K HA 0.293 4.614 4.320 0.003 0.000 0.289 115 K C -0.446 176.140 176.600 -0.023 0.000 1.064 115 K CA -0.202 56.078 56.287 -0.012 0.000 0.947 115 K CB 0.661 33.165 32.500 0.007 0.000 1.007 115 K HN 0.257 nan 8.250 nan 0.000 0.478 116 V N 3.344 123.229 119.914 -0.048 0.000 2.667 116 V HA 0.352 4.474 4.120 0.003 0.000 0.308 116 V C -0.263 175.765 176.094 -0.110 0.000 1.048 116 V CA -1.014 61.251 62.300 -0.058 0.000 0.928 116 V CB 2.040 33.832 31.823 -0.053 0.000 1.004 116 V HN 0.389 nan 8.190 nan 0.000 0.444 117 V N 4.353 124.212 119.914 -0.091 0.000 2.407 117 V HA 0.397 4.518 4.120 0.003 0.000 0.291 117 V C -0.115 175.937 176.094 -0.070 0.000 1.018 117 V CA -0.592 61.626 62.300 -0.137 0.000 0.842 117 V CB 1.861 33.647 31.823 -0.061 0.000 0.996 117 V HN 0.633 nan 8.190 nan 0.000 0.426 118 V N 5.672 125.533 119.914 -0.088 0.000 2.649 118 V HA 0.373 4.495 4.120 0.003 0.000 0.292 118 V C 0.047 176.138 176.094 -0.005 0.000 1.055 118 V CA -0.326 61.951 62.300 -0.038 0.000 1.023 118 V CB 1.756 33.551 31.823 -0.047 0.000 0.992 118 V HN 0.593 nan 8.190 nan 0.000 0.480 119 V N 4.437 124.361 119.914 0.016 0.000 2.378 119 V HA 0.481 4.602 4.120 0.003 0.000 0.288 119 V C -0.082 176.024 176.094 0.019 0.000 1.016 119 V CA -0.528 61.792 62.300 0.034 0.000 0.840 119 V CB 1.434 33.293 31.823 0.060 0.000 0.994 119 V HN 0.854 nan 8.190 nan 0.000 0.431 120 E N 2.668 122.870 120.200 0.003 0.000 2.264 120 E HA 0.373 4.724 4.350 0.003 0.000 0.260 120 E C -0.051 176.522 176.600 -0.045 0.000 0.961 120 E CA -0.410 55.979 56.400 -0.019 0.000 0.834 120 E CB 2.277 31.959 29.700 -0.031 0.000 1.230 120 E HN 0.796 nan 8.360 nan 0.000 0.412 121 D N -0.136 120.226 120.400 -0.063 0.000 2.431 121 D HA 0.075 4.717 4.640 0.003 0.000 0.227 121 D C 0.432 176.681 176.300 -0.084 0.000 1.030 121 D CA 0.076 54.009 54.000 -0.111 0.000 0.897 121 D CB 0.535 41.273 40.800 -0.104 0.000 1.058 121 D HN 0.115 nan 8.370 nan 0.000 0.500 122 L N 0.409 121.580 121.223 -0.087 0.000 2.445 122 L HA 0.470 4.811 4.340 0.003 0.000 0.262 122 L C -2.019 174.772 176.870 -0.132 0.000 0.974 122 L CA -0.907 53.863 54.840 -0.116 0.000 0.822 122 L CB 2.393 44.350 42.059 -0.169 0.000 1.339 122 L HN -0.133 nan 8.230 nan 0.000 0.409 123 I N 4.153 124.624 120.570 -0.166 0.000 2.420 123 I HA 0.395 4.566 4.170 0.003 0.000 0.282 123 I C 0.621 176.663 176.117 -0.126 0.000 1.019 123 I CA -0.036 61.186 61.300 -0.129 0.000 1.130 123 I CB 1.051 38.984 38.000 -0.112 0.000 1.262 123 I HN 0.880 nan 8.210 nan 0.000 0.454 124 S N 3.979 119.655 115.700 -0.040 0.000 3.049 124 S HA 0.006 4.477 4.470 0.003 0.000 0.182 124 S C 1.618 176.268 174.600 0.083 0.000 0.725 124 S CA 0.800 59.085 58.200 0.142 0.000 0.811 124 S CB -0.161 63.178 63.200 0.232 0.000 0.801 124 S HN 0.574 nan 8.310 nan 0.000 0.627 125 T N -1.837 112.748 114.554 0.051 0.000 2.985 125 T HA 0.398 4.750 4.350 0.003 0.000 0.266 125 T C 1.735 176.431 174.700 -0.006 0.000 1.076 125 T CA 1.336 63.450 62.100 0.024 0.000 1.135 125 T CB -0.603 68.282 68.868 0.030 0.000 0.890 125 T HN 1.642 nan 8.240 nan 0.000 0.480 126 G N 0.136 108.926 108.800 -0.017 0.000 2.175 126 G HA2 -0.187 3.775 3.960 0.003 0.000 0.244 126 G HA3 -0.187 3.775 3.960 0.003 0.000 0.244 126 G C 1.167 176.051 174.900 -0.027 0.000 0.982 126 G CA 0.154 45.236 45.100 -0.031 0.000 0.641 126 G HN 0.914 nan 8.290 nan 0.000 0.527 127 G N 0.821 109.610 108.800 -0.018 0.000 2.459 127 G HA2 -0.069 3.893 3.960 0.003 0.000 0.217 127 G HA3 -0.069 3.893 3.960 0.003 0.000 0.217 127 G C 1.964 176.853 174.900 -0.018 0.000 1.183 127 G CA 2.222 47.313 45.100 -0.015 0.000 0.776 127 G HN 0.898 nan 8.290 nan 0.000 0.552 128 S N 1.191 116.878 115.700 -0.021 0.000 2.359 128 S HA -0.072 4.400 4.470 0.003 0.000 0.224 128 S C 2.812 177.398 174.600 -0.023 0.000 1.035 128 S CA 1.401 59.588 58.200 -0.021 0.000 1.018 128 S CB -0.573 62.611 63.200 -0.027 0.000 0.876 128 S HN 0.649 nan 8.310 nan 0.000 0.448 129 A N 1.855 124.657 122.820 -0.030 0.000 1.859 129 A HA -0.138 4.183 4.320 0.003 0.000 0.217 129 A C 2.109 179.674 177.584 -0.032 0.000 1.198 129 A CA 1.696 53.713 52.037 -0.033 0.000 0.629 129 A CB -0.991 17.984 19.000 -0.042 0.000 0.830 129 A HN 0.476 nan 8.150 nan 0.000 0.446 130 I N -0.501 120.050 120.570 -0.031 0.000 2.151 130 I HA -0.282 3.890 4.170 0.003 0.000 0.243 130 I C 2.666 178.768 176.117 -0.024 0.000 1.080 130 I CA 1.912 63.194 61.300 -0.030 0.000 1.339 130 I CB -1.037 36.947 38.000 -0.027 0.000 1.039 130 I HN 0.310 nan 8.210 nan 0.000 0.409 131 T N 0.349 114.891 114.554 -0.019 0.000 2.635 131 T HA -0.249 4.102 4.350 0.003 0.000 0.267 131 T C 2.018 176.709 174.700 -0.015 0.000 1.040 131 T CA 1.901 63.993 62.100 -0.015 0.000 1.156 131 T CB -0.595 68.267 68.868 -0.010 0.000 0.863 131 T HN 0.429 nan 8.240 nan 0.000 0.430 132 C N 0.997 120.288 119.300 -0.015 0.000 2.425 132 C HA -0.004 4.458 4.460 0.003 0.000 0.277 132 C C 2.896 177.872 174.990 -0.023 0.000 1.280 132 C CA 0.124 59.134 59.018 -0.013 0.000 1.744 132 C CB -1.237 26.498 27.740 -0.009 0.000 1.989 132 C HN 0.385 nan 8.230 nan 0.000 0.491 133 V N 0.805 120.700 119.914 -0.030 0.000 2.427 133 V HA -0.188 3.933 4.120 0.003 0.000 0.248 133 V C 2.344 178.418 176.094 -0.033 0.000 1.051 133 V CA 1.846 64.122 62.300 -0.039 0.000 1.048 133 V CB -0.704 31.091 31.823 -0.047 0.000 0.666 133 V HN 0.603 nan 8.190 nan 0.000 0.456 134 E N 0.509 120.693 120.200 -0.027 0.000 2.077 134 E HA -0.203 4.149 4.350 0.003 0.000 0.193 134 E C 2.365 178.952 176.600 -0.022 0.000 0.989 134 E CA 1.324 57.710 56.400 -0.023 0.000 0.800 134 E CB -0.346 29.343 29.700 -0.019 0.000 0.746 134 E HN 0.599 nan 8.360 nan 0.000 0.452 135 A N 1.472 124.279 122.820 -0.021 0.000 1.865 135 A HA -0.195 4.127 4.320 0.003 0.000 0.217 135 A C 2.241 179.810 177.584 -0.026 0.000 1.191 135 A CA 1.254 53.279 52.037 -0.021 0.000 0.623 135 A CB -0.825 18.164 19.000 -0.019 0.000 0.826 135 A HN 0.140 nan 8.150 nan 0.000 0.444 136 L N -1.161 120.045 121.223 -0.029 0.000 2.079 136 L HA -0.237 4.105 4.340 0.003 0.000 0.210 136 L C 2.885 179.736 176.870 -0.031 0.000 1.081 136 L CA 1.706 56.526 54.840 -0.033 0.000 0.752 136 L CB -0.483 41.553 42.059 -0.038 0.000 0.896 136 L HN 0.371 nan 8.230 nan 0.000 0.433 137 R N -0.108 120.374 120.500 -0.030 0.000 2.092 137 R HA -0.122 4.219 4.340 0.003 0.000 0.231 137 R C 2.082 178.369 176.300 -0.022 0.000 1.119 137 R CA 1.111 57.195 56.100 -0.026 0.000 0.970 137 R CB -0.192 30.093 30.300 -0.025 0.000 0.864 137 R HN 0.445 nan 8.270 nan 0.000 0.440 138 E N 0.319 120.506 120.200 -0.021 0.000 2.338 138 E HA -0.089 4.263 4.350 0.003 0.000 0.197 138 E C 1.483 178.071 176.600 -0.020 0.000 1.007 138 E CA 0.795 57.184 56.400 -0.019 0.000 0.849 138 E CB 0.118 29.807 29.700 -0.017 0.000 0.774 138 E HN 0.327 nan 8.360 nan 0.000 0.506 139 A N 0.261 123.067 122.820 -0.023 0.000 2.251 139 A HA 0.269 4.590 4.320 0.003 0.000 0.209 139 A C 1.674 179.244 177.584 -0.023 0.000 1.187 139 A CA 0.774 52.796 52.037 -0.025 0.000 0.823 139 A CB -0.038 18.944 19.000 -0.031 0.000 0.846 139 A HN 0.309 nan 8.150 nan 0.000 0.486 140 G N -2.035 106.752 108.800 -0.021 0.000 2.144 140 G HA2 -0.228 3.733 3.960 0.003 0.000 0.218 140 G HA3 -0.228 3.733 3.960 0.003 0.000 0.218 140 G C 0.146 175.034 174.900 -0.019 0.000 0.988 140 G CA -0.062 45.028 45.100 -0.018 0.000 0.659 140 G HN 0.608 nan 8.290 nan 0.000 0.522 141 C N 0.514 119.799 119.300 -0.024 0.000 2.398 141 C HA 0.667 5.129 4.460 0.003 0.000 0.364 141 C C 0.740 175.714 174.990 -0.027 0.000 1.219 141 C CA -0.626 58.377 59.018 -0.026 0.000 2.312 141 C CB 1.379 29.101 27.740 -0.031 0.000 2.428 141 C HN 0.552 nan 8.230 nan 0.000 0.564 142 E N 0.935 121.119 120.200 -0.027 0.000 2.174 142 E HA 0.428 4.780 4.350 0.003 0.000 0.282 142 E C -1.302 175.269 176.600 -0.049 0.000 0.992 142 E CA -0.257 56.125 56.400 -0.029 0.000 0.803 142 E CB 0.865 30.555 29.700 -0.016 0.000 1.090 142 E HN 0.541 nan 8.360 nan 0.000 0.396 143 V N 7.484 127.360 119.914 -0.065 0.000 2.320 143 V HA 0.074 4.196 4.120 0.003 0.000 0.265 143 V C 1.331 177.333 176.094 -0.154 0.000 1.048 143 V CA -0.195 62.039 62.300 -0.109 0.000 0.865 143 V CB 0.779 32.542 31.823 -0.101 0.000 1.043 143 V HN 0.868 nan 8.190 nan 0.000 0.474 144 L N 3.804 124.894 121.223 -0.221 0.000 2.083 144 L HA 0.172 4.513 4.340 0.003 0.000 0.209 144 L C 1.283 177.770 176.870 -0.638 0.000 1.083 144 L CA 1.618 56.283 54.840 -0.291 0.000 0.752 144 L CB -0.298 41.612 42.059 -0.248 0.000 0.899 144 L HN 0.854 nan 8.230 nan 0.000 0.433 145 G N -1.041 107.238 108.800 -0.868 0.000 2.333 145 G HA2 0.344 4.305 3.960 0.003 0.000 0.288 145 G HA3 0.344 4.305 3.960 0.003 0.000 0.288 145 G C -1.737 172.859 174.900 -0.506 0.000 1.286 145 G CA -0.782 43.859 45.100 -0.764 0.000 0.865 145 G HN -0.090 nan 8.290 nan 0.000 0.506 146 I N 0.256 120.737 120.570 -0.149 0.000 2.647 146 I HA 0.611 4.782 4.170 0.003 0.000 0.295 146 I C -0.195 176.024 176.117 0.171 0.000 1.078 146 I CA -1.378 59.914 61.300 -0.014 0.000 1.048 146 I CB 2.265 40.249 38.000 -0.027 0.000 1.239 146 I HN 0.610 nan 8.210 nan 0.000 0.421 147 V N 1.715 121.716 119.914 0.146 0.000 2.604 147 V HA 0.913 5.034 4.120 0.003 0.000 0.305 147 V C -0.248 175.891 176.094 0.075 0.000 1.043 147 V CA -0.370 62.032 62.300 0.170 0.000 0.888 147 V CB 1.427 33.370 31.823 0.200 0.000 0.995 147 V HN 0.870 nan 8.190 nan 0.000 0.429 148 S N 3.178 118.907 115.700 0.048 0.000 2.627 148 S HA 0.664 5.135 4.470 0.003 0.000 0.283 148 S C 0.415 175.011 174.600 -0.008 0.000 1.127 148 S CA -0.849 57.349 58.200 -0.003 0.000 0.863 148 S CB 1.848 65.030 63.200 -0.030 0.000 1.121 148 S HN 0.643 nan 8.310 nan 0.000 0.479 149 I N -0.335 120.212 120.570 -0.038 0.000 2.333 149 I HA 0.210 4.382 4.170 0.003 0.000 0.246 149 I C 0.346 176.524 176.117 0.103 0.000 1.106 149 I CA 1.239 62.530 61.300 -0.014 0.000 1.411 149 I CB 0.001 37.941 38.000 -0.100 0.000 1.082 149 I HN 0.570 nan 8.210 nan 0.000 0.420 150 F N -0.583 119.292 119.950 -0.125 0.000 2.645 150 F HA 0.505 5.033 4.527 0.003 0.000 0.310 150 F C -0.486 175.210 175.800 -0.174 0.000 1.102 150 F CA -0.578 57.346 58.000 -0.127 0.000 0.952 150 F CB 2.080 40.991 39.000 -0.147 0.000 1.326 150 F HN -0.381 nan 8.300 nan 0.000 0.456 151 T N 2.623 116.713 114.554 -0.774 0.000 2.956 151 T HA 0.344 4.695 4.350 0.003 0.000 0.312 151 T C -0.535 173.824 174.700 -0.568 0.000 1.151 151 T CA -0.223 61.568 62.100 -0.514 0.000 1.024 151 T CB 0.808 69.500 68.868 -0.292 0.000 1.140 151 T HN 0.481 nan 8.240 nan 0.000 0.473 152 Y N 1.745 121.997 120.300 -0.080 0.000 2.529 152 Y HA 0.302 4.853 4.550 0.002 0.000 0.290 152 Y C 1.611 177.440 175.900 -0.119 0.000 1.177 152 Y CA 0.126 58.260 58.100 0.056 0.000 1.305 152 Y CB -0.394 38.223 38.460 0.261 0.000 1.047 152 Y HN 0.848 nan 8.280 nan 0.000 0.522 153 E N -0.379 119.808 120.200 -0.022 0.000 2.791 153 E HA -0.238 4.113 4.350 0.003 0.000 0.271 153 E C -0.545 175.991 176.600 -0.107 0.000 1.044 153 E CA 0.076 56.437 56.400 -0.067 0.000 0.814 153 E CB -1.829 27.852 29.700 -0.031 0.000 1.400 153 E HN 0.402 nan 8.360 nan 0.000 0.423 154 L N 0.580 121.744 121.223 -0.099 0.000 2.485 154 L HA -0.011 4.330 4.340 0.003 0.000 0.275 154 L C 1.914 178.705 176.870 -0.133 0.000 1.207 154 L CA 0.234 54.970 54.840 -0.174 0.000 0.855 154 L CB 0.324 42.297 42.059 -0.143 0.000 1.114 154 L HN 0.061 nan 8.230 nan 0.000 0.485 155 E N 2.391 122.501 120.200 -0.150 0.000 2.106 155 E HA -0.155 4.197 4.350 0.003 0.000 0.192 155 E C 1.924 178.473 176.600 -0.086 0.000 0.984 155 E CA 1.624 57.961 56.400 -0.106 0.000 0.806 155 E CB 0.091 29.729 29.700 -0.103 0.000 0.750 155 E HN 0.721 nan 8.360 nan 0.000 0.458 156 A N 0.048 122.814 122.820 -0.091 0.000 2.019 156 A HA -0.032 4.289 4.320 0.003 0.000 0.219 156 A C 2.357 179.909 177.584 -0.053 0.000 1.164 156 A CA 1.664 53.662 52.037 -0.065 0.000 0.644 156 A CB -1.116 17.847 19.000 -0.061 0.000 0.805 156 A HN 0.398 nan 8.150 nan 0.000 0.449 157 G N -0.186 108.580 108.800 -0.057 0.000 2.394 157 G HA2 -0.183 3.778 3.960 0.003 0.000 0.214 157 G HA3 -0.183 3.778 3.960 0.003 0.000 0.214 157 G C 1.668 176.533 174.900 -0.058 0.000 1.176 157 G CA 0.964 46.034 45.100 -0.050 0.000 0.786 157 G HN 0.560 nan 8.290 nan 0.000 0.533 158 K N 0.551 120.911 120.400 -0.066 0.000 2.009 158 K HA -0.092 4.230 4.320 0.003 0.000 0.210 158 K C 2.418 178.982 176.600 -0.059 0.000 1.049 158 K CA 1.469 57.714 56.287 -0.070 0.000 0.929 158 K CB -0.232 32.226 32.500 -0.070 0.000 0.714 158 K HN 0.365 nan 8.250 nan 0.000 0.440 159 E N 0.884 121.053 120.200 -0.052 0.000 2.130 159 E HA -0.215 4.136 4.350 0.003 0.000 0.196 159 E C 1.884 178.460 176.600 -0.039 0.000 0.998 159 E CA 1.348 57.722 56.400 -0.042 0.000 0.806 159 E CB 0.016 29.692 29.700 -0.039 0.000 0.738 159 E HN 0.273 nan 8.360 nan 0.000 0.459 160 K N 0.324 120.700 120.400 -0.040 0.000 2.116 160 K HA -0.006 4.315 4.320 0.003 0.000 0.203 160 K C 2.133 178.710 176.600 -0.039 0.000 1.052 160 K CA 0.577 56.843 56.287 -0.035 0.000 0.952 160 K CB 0.033 32.515 32.500 -0.031 0.000 0.729 160 K HN 0.093 nan 8.250 nan 0.000 0.446 161 L N 1.142 122.336 121.223 -0.049 0.000 2.201 161 L HA -0.159 4.183 4.340 0.003 0.000 0.212 161 L C 1.945 178.783 176.870 -0.052 0.000 1.105 161 L CA 1.199 56.005 54.840 -0.056 0.000 0.775 161 L CB -0.304 41.711 42.059 -0.074 0.000 0.913 161 L HN 0.236 nan 8.230 nan 0.000 0.440 162 E N 0.180 120.351 120.200 -0.048 0.000 2.112 162 E HA -0.105 4.247 4.350 0.003 0.000 0.190 162 E C 2.355 178.937 176.600 -0.029 0.000 0.979 162 E CA 0.894 57.271 56.400 -0.039 0.000 0.814 162 E CB -0.068 29.609 29.700 -0.037 0.000 0.762 162 E HN 0.467 nan 8.360 nan 0.000 0.460 163 A N 1.559 124.362 122.820 -0.028 0.000 1.930 163 A HA -0.027 4.294 4.320 0.003 0.000 0.217 163 A C 2.291 179.862 177.584 -0.022 0.000 1.175 163 A CA 1.487 53.511 52.037 -0.022 0.000 0.627 163 A CB -0.384 18.603 19.000 -0.022 0.000 0.815 163 A HN 0.251 nan 8.150 nan 0.000 0.443 164 A N -0.750 122.054 122.820 -0.026 0.000 2.238 164 A HA 0.202 4.524 4.320 0.003 0.000 0.208 164 A C 0.578 178.146 177.584 -0.026 0.000 1.177 164 A CA 0.459 52.480 52.037 -0.026 0.000 0.804 164 A CB -0.494 18.488 19.000 -0.030 0.000 0.823 164 A HN 0.533 nan 8.150 nan 0.000 0.482 165 N N -1.042 117.643 118.700 -0.024 0.000 2.714 165 N HA -0.124 4.617 4.740 0.003 0.000 0.253 165 N C -0.804 174.693 175.510 -0.021 0.000 1.024 165 N CA 1.168 54.208 53.050 -0.018 0.000 0.726 165 N CB -1.742 36.739 38.487 -0.010 0.000 0.908 165 N HN 0.249 nan 8.380 nan 0.000 0.542 166 V N -0.145 119.749 119.914 -0.034 0.000 2.376 166 V HA 0.664 4.785 4.120 0.003 0.000 0.287 166 V C 0.601 176.665 176.094 -0.049 0.000 1.015 166 V CA -1.151 61.123 62.300 -0.043 0.000 0.834 166 V CB 1.719 33.508 31.823 -0.057 0.000 1.001 166 V HN 0.445 nan 8.190 nan 0.000 0.428 167 A N 3.711 126.529 122.820 -0.004 0.000 2.492 167 A HA 0.564 4.885 4.320 0.003 0.000 0.254 167 A C 0.429 177.975 177.584 -0.064 0.000 1.091 167 A CA 0.300 52.327 52.037 -0.017 0.000 0.768 167 A CB 0.408 19.552 19.000 0.240 0.000 1.028 167 A HN 0.836 nan 8.150 nan 0.000 0.498 168 S N 2.055 117.560 115.700 -0.326 0.000 2.532 168 S HA 0.732 5.204 4.470 0.003 0.000 0.299 168 S C -1.339 172.939 174.600 -0.536 0.000 1.105 168 S CA -0.423 57.621 58.200 -0.260 0.000 1.018 168 S CB 0.335 63.434 63.200 -0.167 0.000 1.021 168 S HN 0.506 nan 8.310 nan 0.000 0.483 169 Y N 1.375 121.659 120.300 -0.026 0.000 2.536 169 Y HA 0.648 5.199 4.550 0.002 0.000 0.347 169 Y C 0.336 176.205 175.900 -0.051 0.000 1.000 169 Y CA -0.754 57.286 58.100 -0.099 0.000 1.051 169 Y CB 2.444 40.766 38.460 -0.230 0.000 1.259 169 Y HN 0.550 nan 8.280 nan 0.000 0.468 170 S N 1.576 117.329 115.700 0.088 0.000 2.548 170 S HA 0.262 4.734 4.470 0.003 0.000 0.286 170 S C 0.221 174.837 174.600 0.026 0.000 1.098 170 S CA -0.680 57.533 58.200 0.022 0.000 0.930 170 S CB 1.895 65.052 63.200 -0.071 0.000 1.070 170 S HN 0.690 nan 8.310 nan 0.000 0.480 171 L N 2.156 123.395 121.223 0.027 0.000 2.131 171 L HA 0.162 4.503 4.340 0.003 0.000 0.210 171 L C 0.795 177.678 176.870 0.020 0.000 1.092 171 L CA 1.632 56.487 54.840 0.026 0.000 0.759 171 L CB -0.065 42.011 42.059 0.028 0.000 0.903 171 L HN 0.663 nan 8.230 nan 0.000 0.435 172 S N -2.062 113.655 115.700 0.028 0.000 2.625 172 S HA 0.609 5.080 4.470 0.003 0.000 0.271 172 S C -1.961 172.559 174.600 -0.133 0.000 1.161 172 S CA -0.342 57.881 58.200 0.037 0.000 0.820 172 S CB 1.204 64.511 63.200 0.178 0.000 1.137 172 S HN 0.376 nan 8.310 nan 0.000 0.470 173 D N -0.123 120.163 120.400 -0.191 0.000 2.665 173 D HA 0.228 4.870 4.640 0.003 0.000 0.287 173 D C 0.406 176.577 176.300 -0.216 0.000 1.266 173 D CA -0.635 53.033 54.000 -0.555 0.000 0.830 173 D CB -0.275 40.351 40.800 -0.290 0.000 1.356 173 D HN 0.412 nan 8.370 nan 0.000 0.437 174 Y N 0.967 121.080 120.300 -0.310 0.000 2.102 174 Y HA -0.282 4.270 4.550 0.003 0.000 0.280 174 Y C 2.236 178.216 175.900 0.133 0.000 1.178 174 Y CA 2.898 61.078 58.100 0.133 0.000 1.146 174 Y CB -0.351 38.225 38.460 0.194 0.000 0.968 174 Y HN 0.388 nan 8.280 nan 0.000 0.504 175 S N 0.042 115.864 115.700 0.203 0.000 2.348 175 S HA -0.234 4.237 4.470 0.003 0.000 0.221 175 S C 2.278 176.906 174.600 0.046 0.000 1.033 175 S CA 1.159 59.427 58.200 0.113 0.000 1.010 175 S CB -0.943 62.330 63.200 0.122 0.000 0.891 175 S HN 0.643 nan 8.310 nan 0.000 0.442 176 A N 1.326 124.175 122.820 0.048 0.000 1.902 176 A HA -0.066 4.255 4.320 0.003 0.000 0.217 176 A C 2.131 179.739 177.584 0.041 0.000 1.181 176 A CA 1.429 53.486 52.037 0.034 0.000 0.623 176 A CB -0.741 18.273 19.000 0.023 0.000 0.818 176 A HN 0.408 nan 8.150 nan 0.000 0.443 177 L N -0.197 121.079 121.223 0.088 0.000 2.083 177 L HA -0.126 4.216 4.340 0.003 0.000 0.209 177 L C 2.451 179.308 176.870 -0.022 0.000 1.083 177 L CA 2.761 57.645 54.840 0.073 0.000 0.752 177 L CB -0.949 41.221 42.059 0.186 0.000 0.899 177 L HN 0.378 nan 8.230 nan 0.000 0.433 178 T N -0.548 113.959 114.554 -0.078 0.000 2.708 178 T HA -0.175 4.177 4.350 0.003 0.000 0.266 178 T C 1.667 176.347 174.700 -0.033 0.000 1.037 178 T CA 1.710 63.752 62.100 -0.098 0.000 1.146 178 T CB -0.241 68.547 68.868 -0.133 0.000 0.865 178 T HN 0.477 nan 8.240 nan 0.000 0.435 179 E N 0.527 120.722 120.200 -0.008 0.000 2.058 179 E HA -0.116 4.235 4.350 0.003 0.000 0.194 179 E C 2.383 178.982 176.600 -0.002 0.000 0.997 179 E CA 1.120 57.524 56.400 0.007 0.000 0.801 179 E CB -0.344 29.368 29.700 0.021 0.000 0.746 179 E HN 0.251 nan 8.360 nan 0.000 0.450 180 V N 1.524 121.432 119.914 -0.009 0.000 2.295 180 V HA -0.286 3.835 4.120 0.003 0.000 0.246 180 V C 2.405 178.484 176.094 -0.025 0.000 1.049 180 V CA 1.862 64.149 62.300 -0.021 0.000 1.024 180 V CB -0.822 30.983 31.823 -0.030 0.000 0.648 180 V HN 0.332 nan 8.190 nan 0.000 0.447 181 A N -0.035 122.769 122.820 -0.027 0.000 1.948 181 A HA -0.192 4.129 4.320 0.003 0.000 0.220 181 A C 2.401 179.977 177.584 -0.013 0.000 1.177 181 A CA 2.360 54.383 52.037 -0.024 0.000 0.636 181 A CB -0.750 18.234 19.000 -0.027 0.000 0.815 181 A HN 0.600 nan 8.150 nan 0.000 0.449 182 A N -0.299 122.516 122.820 -0.009 0.000 1.873 182 A HA -0.137 4.185 4.320 0.003 0.000 0.215 182 A C 1.884 179.468 177.584 0.000 0.000 1.186 182 A CA 1.514 53.551 52.037 0.000 0.000 0.616 182 A CB -0.546 18.458 19.000 0.006 0.000 0.823 182 A HN 0.618 nan 8.150 nan 0.000 0.442 183 E N -0.099 120.100 120.200 -0.002 0.000 2.160 183 E HA -0.179 4.173 4.350 0.003 0.000 0.195 183 E C 1.575 178.170 176.600 -0.008 0.000 0.991 183 E CA 1.283 57.682 56.400 -0.003 0.000 0.810 183 E CB -0.120 29.577 29.700 -0.005 0.000 0.742 183 E HN 0.568 nan 8.360 nan 0.000 0.466 184 K N -0.752 119.640 120.400 -0.014 0.000 2.444 184 K HA 0.079 4.401 4.320 0.003 0.000 0.193 184 K C 1.014 177.609 176.600 -0.008 0.000 1.024 184 K CA 0.462 56.739 56.287 -0.017 0.000 1.077 184 K CB 0.754 33.237 32.500 -0.029 0.000 0.833 184 K HN 0.221 nan 8.250 nan 0.000 0.517 185 G N 1.681 110.479 108.800 -0.003 0.000 2.148 185 G HA2 -0.277 3.684 3.960 0.003 0.000 0.254 185 G HA3 -0.277 3.684 3.960 0.003 0.000 0.254 185 G C 0.773 175.677 174.900 0.006 0.000 0.981 185 G CA 0.260 45.361 45.100 0.002 0.000 0.670 185 G HN 0.300 nan 8.290 nan 0.000 0.528 186 I N 0.385 120.958 120.570 0.005 0.000 2.394 186 I HA 0.139 4.310 4.170 0.003 0.000 0.251 186 I C 1.671 177.798 176.117 0.017 0.000 1.136 186 I CA 1.718 63.027 61.300 0.014 0.000 1.425 186 I CB -0.212 37.797 38.000 0.014 0.000 1.079 186 I HN 0.589 nan 8.210 nan 0.000 0.425 187 I N -3.170 117.408 120.570 0.012 0.000 3.279 187 I HA 0.817 4.988 4.170 0.003 0.000 0.315 187 I C -0.272 175.853 176.117 0.013 0.000 1.187 187 I CA -0.897 60.412 61.300 0.015 0.000 0.953 187 I CB 1.786 39.795 38.000 0.014 0.000 1.279 187 I HN -0.155 nan 8.210 nan 0.000 0.465 188 G N 0.511 109.322 108.800 0.018 0.000 3.086 188 G HA2 0.362 4.324 3.960 0.003 0.000 0.282 188 G HA3 0.362 4.324 3.960 0.003 0.000 0.282 188 G C -0.394 174.521 174.900 0.024 0.000 1.343 188 G CA -0.453 44.658 45.100 0.018 0.000 0.895 188 G HN 0.715 nan 8.290 nan 0.000 0.557 189 Q N -0.727 119.088 119.800 0.025 0.000 2.291 189 Q HA -0.022 4.319 4.340 0.003 0.000 0.205 189 Q C 2.720 178.742 176.000 0.036 0.000 0.970 189 Q CA 1.263 57.085 55.803 0.031 0.000 0.876 189 Q CB -0.078 28.677 28.738 0.028 0.000 0.935 189 Q HN 0.543 nan 8.270 nan 0.000 0.455 190 A N 2.258 125.098 122.820 0.033 0.000 1.858 190 A HA -0.193 4.128 4.320 0.003 0.000 0.216 190 A C 1.836 179.450 177.584 0.049 0.000 1.190 190 A CA 1.557 53.616 52.037 0.036 0.000 0.617 190 A CB -0.348 18.668 19.000 0.028 0.000 0.827 190 A HN 0.393 nan 8.150 nan 0.000 0.443 191 E N 0.163 120.394 120.200 0.051 0.000 2.485 191 E HA -0.021 4.331 4.350 0.003 0.000 0.194 191 E C 1.044 177.694 176.600 0.084 0.000 1.098 191 E CA 0.915 57.358 56.400 0.072 0.000 0.878 191 E CB -1.084 28.655 29.700 0.066 0.000 0.939 191 E HN 0.440 nan 8.360 nan 0.000 0.503 192 T N 1.544 116.141 114.554 0.072 0.000 2.821 192 T HA -0.124 4.228 4.350 0.003 0.000 0.267 192 T C 1.694 176.458 174.700 0.106 0.000 1.046 192 T CA 1.523 63.669 62.100 0.077 0.000 1.139 192 T CB -0.010 68.896 68.868 0.063 0.000 0.871 192 T HN 0.275 nan 8.240 nan 0.000 0.454 193 K N 0.992 121.457 120.400 0.107 0.000 2.097 193 K HA -0.057 4.264 4.320 0.003 0.000 0.205 193 K C 2.143 178.848 176.600 0.175 0.000 1.050 193 K CA 1.074 57.435 56.287 0.123 0.000 0.938 193 K CB 0.050 32.611 32.500 0.101 0.000 0.718 193 K HN 0.222 nan 8.250 nan 0.000 0.442 194 K N 0.597 121.119 120.400 0.203 0.000 2.026 194 K HA -0.131 4.191 4.320 0.003 0.000 0.208 194 K C 2.162 178.945 176.600 0.306 0.000 1.048 194 K CA 1.532 58.014 56.287 0.325 0.000 0.929 194 K CB -0.203 32.510 32.500 0.355 0.000 0.713 194 K HN 0.129 nan 8.250 nan 0.000 0.439 195 L N 1.243 122.600 121.223 0.222 0.000 2.017 195 L HA -0.242 4.100 4.340 0.003 0.000 0.208 195 L C 2.636 179.725 176.870 0.365 0.000 1.073 195 L CA 1.439 56.430 54.840 0.251 0.000 0.745 195 L CB -0.503 41.640 42.059 0.141 0.000 0.894 195 L HN 0.259 nan 8.230 nan 0.000 0.432 196 Q N -0.138 119.820 119.800 0.264 0.000 2.050 196 Q HA -0.231 4.111 4.340 0.003 0.000 0.202 196 Q C 2.140 178.235 176.000 0.159 0.000 0.980 196 Q CA 1.614 57.550 55.803 0.222 0.000 0.840 196 Q CB -0.134 28.697 28.738 0.155 0.000 0.898 196 Q HN 0.528 nan 8.270 nan 0.000 0.424 197 E N -0.176 120.123 120.200 0.166 0.000 2.110 197 E HA -0.208 4.143 4.350 0.003 0.000 0.193 197 E C 1.571 178.218 176.600 0.079 0.000 0.988 197 E CA 0.842 57.323 56.400 0.135 0.000 0.804 197 E CB -0.170 29.647 29.700 0.196 0.000 0.745 197 E HN 0.422 nan 8.360 nan 0.000 0.458 198 W N 2.123 123.329 121.300 -0.156 0.000 2.358 198 W HA -0.175 4.487 4.660 0.004 0.000 0.303 198 W C 2.314 178.620 176.519 -0.356 0.000 1.208 198 W CA 1.589 58.644 57.345 -0.484 0.000 1.274 198 W CB -0.077 28.823 29.460 -0.935 0.000 1.138 198 W HN -0.149 nan 8.180 nan 0.000 0.515 199 R N 0.677 121.053 120.500 -0.206 0.000 2.105 199 R HA -0.197 4.145 4.340 0.003 0.000 0.239 199 R C 2.066 178.119 176.300 -0.411 0.000 1.135 199 R CA 2.035 57.856 56.100 -0.466 0.000 0.967 199 R CB -0.232 29.917 30.300 -0.253 0.000 0.861 199 R HN 0.211 nan 8.270 nan 0.000 0.442 200 K N -0.641 119.616 120.400 -0.240 0.000 2.076 200 K HA 0.017 4.339 4.320 0.003 0.000 0.204 200 K C 0.170 176.647 176.600 -0.205 0.000 1.051 200 K CA 0.786 56.970 56.287 -0.172 0.000 0.949 200 K CB 0.224 32.680 32.500 -0.073 0.000 0.726 200 K HN 0.088 nan 8.250 nan 0.000 0.443 201 N N 0.663 119.229 118.700 -0.223 0.000 2.790 201 N HA 0.119 4.861 4.740 0.003 0.000 0.256 201 N C -2.347 172.993 175.510 -0.284 0.000 1.409 201 N CA -1.229 51.709 53.050 -0.187 0.000 0.799 201 N CB 1.383 39.838 38.487 -0.054 0.000 1.170 201 N HN -0.031 nan 8.380 nan 0.000 0.507 202 P HA -0.060 nan 4.420 nan 0.000 0.221 202 P C 1.039 178.213 177.300 -0.211 0.000 1.150 202 P CA 0.731 63.340 63.100 -0.817 0.000 0.800 202 P CB 0.534 31.558 31.700 -1.126 0.000 0.787 203 A N -0.312 122.440 122.820 -0.115 0.000 2.014 203 A HA -0.075 4.247 4.320 0.003 0.000 0.218 203 A C 1.249 178.878 177.584 0.074 0.000 1.163 203 A CA 0.790 52.830 52.037 0.006 0.000 0.652 203 A CB -1.021 17.975 19.000 -0.008 0.000 0.808 203 A HN 0.113 nan 8.150 nan 0.000 0.449 204 D N 0.410 120.863 120.400 0.088 0.000 2.313 204 D HA 0.206 4.847 4.640 0.003 0.000 0.239 204 D C 0.172 176.630 176.300 0.263 0.000 1.142 204 D CA -0.215 53.862 54.000 0.129 0.000 0.847 204 D CB 0.675 41.529 40.800 0.089 0.000 1.082 204 D HN 0.368 nan 8.370 nan 0.000 0.480 205 E N 2.410 122.699 120.200 0.149 0.000 2.438 205 E HA 0.016 4.368 4.350 0.003 0.000 0.192 205 E C 1.188 177.701 176.600 -0.145 0.000 1.110 205 E CA -0.134 56.264 56.400 -0.003 0.000 0.893 205 E CB 0.228 29.881 29.700 -0.078 0.000 0.990 205 E HN 0.516 nan 8.360 nan 0.000 0.490 206 A N 1.615 124.451 122.820 0.026 0.000 2.119 206 A HA -0.115 4.206 4.320 0.003 0.000 0.217 206 A C 1.880 179.482 177.584 0.029 0.000 1.153 206 A CA 0.351 52.392 52.037 0.006 0.000 0.692 206 A CB -0.757 18.278 19.000 0.058 0.000 0.799 206 A HN 0.649 nan 8.150 nan 0.000 0.458 207 W N 0.193 121.529 121.300 0.059 0.000 2.402 207 W HA -0.111 4.550 4.660 0.002 0.000 0.286 207 W C 1.291 177.844 176.519 0.057 0.000 1.221 207 W CA 0.871 58.266 57.345 0.083 0.000 1.257 207 W CB -1.036 28.519 29.460 0.159 0.000 1.120 207 W HN 0.276 nan 8.180 nan 0.000 0.551 208 I N 2.176 122.194 120.570 -0.921 0.000 2.248 208 I HA -0.226 3.946 4.170 0.003 0.000 0.248 208 I C 1.575 177.489 176.117 -0.337 0.000 1.107 208 I CA 2.299 63.055 61.300 -0.907 0.000 1.373 208 I CB -0.837 36.626 38.000 -0.894 0.000 1.055 208 I HN -0.020 nan 8.210 nan 0.000 0.418 209 T N -1.256 113.171 114.554 -0.212 0.000 3.278 209 T HA 0.723 5.074 4.350 0.003 0.000 0.246 209 T C -0.145 174.539 174.700 -0.027 0.000 1.281 209 T CA -0.610 61.429 62.100 -0.102 0.000 1.281 209 T CB 0.214 69.023 68.868 -0.098 0.000 1.064 209 T HN 0.184 nan 8.240 nan 0.000 0.628 210 A N 0.000 122.832 122.820 0.021 0.000 2.254 210 A HA 0.000 4.322 4.320 0.003 0.000 0.244 210 A CA 0.000 52.075 52.037 0.064 0.000 0.836 210 A CB 0.000 19.080 19.000 0.134 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486