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 3i4f_1_C DATA FIRST_RESID 37 DATA SEQUENCE FVRHALITAG TKGLGKQVTE KLLAKGYSVT VTYHXXTTAM ETMKETYKDV DATA SEQUENCE EERLQFVQAD VTKKEDLHKI VEEAMSHFGK IDFLINNAGP YVFERKKLVD DATA SEQUENCE YEEDEWNEMI QGNLTAVFHL LKLVVPVMRK QNFGRIINYG FQGADSAPGW DATA SEQUENCE IYRSAFAAAK VGLVSLTKTV AYEEAEYGIT ANMVCPGDII GEMKEATIQE DATA SEQUENCE ARQLXXXXXX XXRSGTGEDI ARTISFLCED DSDMITGTII EVTGAVDVIH 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.789 175.800 -0.018 0.000 0.967 37 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 37 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 38 V N 2.607 122.527 119.914 0.011 0.000 2.530 38 V HA 0.427 4.539 4.120 -0.013 0.000 0.282 38 V C 0.747 176.847 176.094 0.010 0.000 1.048 38 V CA -0.816 61.508 62.300 0.041 0.000 0.997 38 V CB 1.381 33.247 31.823 0.073 0.000 0.987 38 V HN 0.575 nan 8.190 nan 0.000 0.477 39 R N 2.603 123.103 120.500 0.000 0.000 2.643 39 R HA 0.244 4.576 4.340 -0.013 0.000 0.270 39 R C -0.596 175.533 176.300 -0.285 0.000 1.061 39 R CA -0.324 55.620 56.100 -0.261 0.000 1.107 39 R CB 0.467 30.465 30.300 -0.503 0.000 0.999 39 R HN 0.745 nan 8.270 nan 0.000 0.460 40 H N -0.237 118.496 119.070 -0.561 0.000 2.529 40 H HA 0.486 5.033 4.556 -0.015 0.000 0.348 40 H C -1.325 173.689 175.328 -0.524 0.000 1.079 40 H CA -0.360 55.393 56.048 -0.492 0.000 1.198 40 H CB 1.613 31.137 29.762 -0.397 0.000 1.521 40 H HN 0.728 nan 8.280 nan 0.000 0.514 41 A N 4.409 126.666 122.820 -0.938 0.000 2.330 41 A HA 0.537 4.849 4.320 -0.013 0.000 0.327 41 A C -1.520 175.715 177.584 -0.581 0.000 1.155 41 A CA -0.728 51.003 52.037 -0.510 0.000 0.803 41 A CB 0.796 19.700 19.000 -0.160 0.000 1.208 41 A HN 0.590 nan 8.150 nan 0.000 0.477 42 L N 3.554 124.619 121.223 -0.264 0.000 2.298 42 L HA 0.701 5.033 4.340 -0.013 0.000 0.284 42 L C -0.751 176.064 176.870 -0.092 0.000 1.013 42 L CA -0.425 54.317 54.840 -0.163 0.000 0.824 42 L CB 0.829 42.846 42.059 -0.070 0.000 1.221 42 L HN 0.651 nan 8.230 nan 0.000 0.418 43 I N 4.438 124.956 120.570 -0.088 0.000 2.465 43 I HA 0.508 4.670 4.170 -0.013 0.000 0.291 43 I C -0.274 175.824 176.117 -0.032 0.000 1.014 43 I CA -0.277 60.994 61.300 -0.048 0.000 1.093 43 I CB 2.001 39.980 38.000 -0.036 0.000 1.267 43 I HN 0.806 nan 8.210 nan 0.000 0.431 44 T N 3.879 118.411 114.554 -0.036 0.000 2.889 44 T HA 0.586 4.928 4.350 -0.013 0.000 0.291 44 T C 0.669 175.365 174.700 -0.006 0.000 0.995 44 T CA 0.091 62.178 62.100 -0.021 0.000 1.092 44 T CB 1.471 70.316 68.868 -0.038 0.000 0.954 44 T HN 1.536 nan 8.240 nan 0.000 0.506 45 A N 1.634 124.483 122.820 0.048 0.000 2.687 45 A HA -0.066 4.247 4.320 -0.013 0.000 0.299 45 A C 1.367 179.003 177.584 0.088 0.000 1.497 45 A CA 0.637 52.727 52.037 0.088 0.000 0.751 45 A CB -1.972 17.068 19.000 0.066 0.000 1.048 45 A HN 1.723 nan 8.150 nan 0.000 0.464 46 G N -0.893 107.966 108.800 0.098 0.000 3.314 46 G HA2 0.310 4.262 3.960 -0.013 0.000 0.238 46 G HA3 0.310 4.262 3.960 -0.013 0.000 0.238 46 G C 1.105 176.076 174.900 0.119 0.000 1.184 46 G CA 1.400 46.549 45.100 0.081 0.000 0.806 46 G HN 1.429 nan 8.290 nan 0.000 0.536 47 T N -1.978 112.672 114.554 0.161 0.000 3.037 47 T HA 0.239 4.581 4.350 -0.013 0.000 0.252 47 T C 0.949 175.725 174.700 0.126 0.000 1.073 47 T CA 0.286 62.490 62.100 0.173 0.000 1.091 47 T CB 0.199 69.172 68.868 0.176 0.000 0.935 47 T HN 0.482 nan 8.240 nan 0.000 0.488 48 K N -0.196 120.273 120.400 0.114 0.000 2.372 48 K HA 0.707 5.019 4.320 -0.013 0.000 0.251 48 K C 0.837 177.492 176.600 0.093 0.000 1.055 48 K CA -0.546 55.797 56.287 0.093 0.000 0.879 48 K CB 0.917 33.467 32.500 0.083 0.000 1.384 48 K HN 0.143 nan 8.250 nan 0.000 0.465 49 G N 0.407 109.258 108.800 0.084 0.000 2.594 49 G HA2 -0.328 3.624 3.960 -0.013 0.000 0.297 49 G HA3 -0.328 3.624 3.960 -0.013 0.000 0.297 49 G C 0.443 175.402 174.900 0.098 0.000 1.273 49 G CA 0.424 45.577 45.100 0.088 0.000 0.974 49 G HN 0.447 nan 8.290 nan 0.000 0.552 50 L N 1.985 123.279 121.223 0.119 0.000 2.012 50 L HA 0.029 4.361 4.340 -0.013 0.000 0.210 50 L C 3.376 180.334 176.870 0.147 0.000 1.073 50 L CA 3.011 57.938 54.840 0.145 0.000 0.748 50 L CB -1.621 40.570 42.059 0.221 0.000 0.891 50 L HN 0.971 nan 8.230 nan 0.000 0.431 51 G N -0.878 108.002 108.800 0.134 0.000 2.469 51 G HA2 -0.389 3.563 3.960 -0.013 0.000 0.219 51 G HA3 -0.389 3.563 3.960 -0.013 0.000 0.219 51 G C 1.767 176.724 174.900 0.095 0.000 1.150 51 G CA 1.180 46.344 45.100 0.106 0.000 0.763 51 G HN 0.425 nan 8.290 nan 0.000 0.561 52 K N -0.402 120.057 120.400 0.099 0.000 2.009 52 K HA -0.164 4.148 4.320 -0.013 0.000 0.210 52 K C 2.572 179.231 176.600 0.098 0.000 1.049 52 K CA 1.575 57.923 56.287 0.103 0.000 0.929 52 K CB -0.181 32.382 32.500 0.105 0.000 0.714 52 K HN 0.173 nan 8.250 nan 0.000 0.440 53 Q N 0.309 120.165 119.800 0.093 0.000 2.170 53 Q HA -0.113 4.219 4.340 -0.013 0.000 0.203 53 Q C 2.206 178.252 176.000 0.077 0.000 0.976 53 Q CA 1.265 57.118 55.803 0.084 0.000 0.858 53 Q CB -0.098 28.685 28.738 0.075 0.000 0.907 53 Q HN 0.256 nan 8.270 nan 0.000 0.433 54 V N 0.420 120.383 119.914 0.083 0.000 2.307 54 V HA -0.227 3.885 4.120 -0.013 0.000 0.245 54 V C 2.283 178.408 176.094 0.051 0.000 1.045 54 V CA 2.100 64.445 62.300 0.076 0.000 1.024 54 V CB -1.030 30.857 31.823 0.106 0.000 0.651 54 V HN 0.351 nan 8.190 nan 0.000 0.449 55 T N 0.034 114.608 114.554 0.033 0.000 2.684 55 T HA -0.246 4.097 4.350 -0.013 0.000 0.267 55 T C 1.773 176.448 174.700 -0.041 0.000 1.036 55 T CA 1.911 63.998 62.100 -0.022 0.000 1.148 55 T CB -0.344 68.499 68.868 -0.042 0.000 0.863 55 T HN 0.613 nan 8.240 nan 0.000 0.436 56 E N 0.569 120.777 120.200 0.014 0.000 2.153 56 E HA -0.153 4.189 4.350 -0.013 0.000 0.194 56 E C 2.241 178.867 176.600 0.044 0.000 0.988 56 E CA 0.867 57.295 56.400 0.047 0.000 0.811 56 E CB -0.099 29.698 29.700 0.161 0.000 0.746 56 E HN 0.217 nan 8.360 nan 0.000 0.466 57 K N 1.450 121.880 120.400 0.050 0.000 2.025 57 K HA -0.104 4.208 4.320 -0.013 0.000 0.207 57 K C 1.903 178.542 176.600 0.065 0.000 1.049 57 K CA 1.129 57.450 56.287 0.057 0.000 0.933 57 K CB -0.331 32.207 32.500 0.063 0.000 0.714 57 K HN 0.062 nan 8.250 nan 0.000 0.438 58 L N 0.310 121.594 121.223 0.103 0.000 2.093 58 L HA -0.101 4.231 4.340 -0.013 0.000 0.208 58 L C 2.372 179.308 176.870 0.111 0.000 1.085 58 L CA 0.872 55.858 54.840 0.244 0.000 0.755 58 L CB -0.455 41.768 42.059 0.273 0.000 0.904 58 L HN 0.111 nan 8.230 nan 0.000 0.435 59 L N -0.144 121.073 121.223 -0.010 0.000 2.012 59 L HA -0.235 4.097 4.340 -0.013 0.000 0.210 59 L C 2.919 179.757 176.870 -0.053 0.000 1.073 59 L CA 1.352 56.142 54.840 -0.084 0.000 0.748 59 L CB -0.747 41.155 42.059 -0.262 0.000 0.891 59 L HN 0.271 nan 8.230 nan 0.000 0.431 60 A N -0.583 122.226 122.820 -0.019 0.000 1.940 60 A HA -0.203 4.109 4.320 -0.013 0.000 0.219 60 A C 2.198 179.735 177.584 -0.078 0.000 1.176 60 A CA 1.443 53.474 52.037 -0.010 0.000 0.631 60 A CB -0.363 18.651 19.000 0.023 0.000 0.814 60 A HN 0.237 nan 8.150 nan 0.000 0.446 61 K N -1.233 119.077 120.400 -0.150 0.000 2.574 61 K HA -0.005 4.307 4.320 -0.013 0.000 0.193 61 K C 1.199 177.506 176.600 -0.489 0.000 1.035 61 K CA 0.762 56.847 56.287 -0.336 0.000 0.982 61 K CB -0.352 31.854 32.500 -0.489 0.000 0.795 61 K HN 0.810 nan 8.250 nan 0.000 0.491 62 G N 0.622 109.241 108.800 -0.302 0.000 2.175 62 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.244 62 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.244 62 G C -0.088 174.724 174.900 -0.147 0.000 0.982 62 G CA -0.018 44.954 45.100 -0.213 0.000 0.641 62 G HN 0.171 nan 8.290 nan 0.000 0.527 63 Y N 1.683 121.986 120.300 0.005 0.000 2.295 63 Y HA 0.578 5.143 4.550 0.025 0.000 0.331 63 Y C 1.211 177.066 175.900 -0.075 0.000 1.311 63 Y CA -0.789 57.297 58.100 -0.022 0.000 1.430 63 Y CB 0.834 39.307 38.460 0.022 0.000 1.339 63 Y HN 0.416 nan 8.280 nan 0.000 0.552 64 S N -0.035 115.704 115.700 0.066 0.000 2.593 64 S HA 0.872 5.334 4.470 -0.013 0.000 0.297 64 S C -1.117 173.265 174.600 -0.363 0.000 1.112 64 S CA -0.703 57.438 58.200 -0.098 0.000 1.043 64 S CB 1.529 64.664 63.200 -0.109 0.000 1.054 64 S HN 0.373 nan 8.310 nan 0.000 0.516 65 V N 1.519 121.178 119.914 -0.425 0.000 2.808 65 V HA 0.496 4.608 4.120 -0.013 0.000 0.308 65 V C -0.461 175.410 176.094 -0.372 0.000 1.099 65 V CA -0.652 61.340 62.300 -0.514 0.000 0.920 65 V CB 2.265 33.899 31.823 -0.315 0.000 1.014 65 V HN 1.042 nan 8.190 nan 0.000 0.425 66 T N 4.104 118.445 114.554 -0.355 0.000 2.756 66 T HA 0.520 4.862 4.350 -0.013 0.000 0.290 66 T C -0.292 174.322 174.700 -0.144 0.000 0.985 66 T CA -0.268 61.757 62.100 -0.125 0.000 0.955 66 T CB 1.208 70.110 68.868 0.056 0.000 0.930 66 T HN 0.776 nan 8.240 nan 0.000 0.451 67 V N 2.685 122.504 119.914 -0.158 0.000 2.513 67 V HA 0.894 5.006 4.120 -0.013 0.000 0.299 67 V C 0.213 176.373 176.094 0.110 0.000 1.035 67 V CA -0.706 61.562 62.300 -0.054 0.000 0.889 67 V CB 1.521 33.295 31.823 -0.082 0.000 0.988 67 V HN 0.894 nan 8.190 nan 0.000 0.440 68 T N 3.509 118.135 114.554 0.121 0.000 2.934 68 T HA 0.796 5.138 4.350 -0.013 0.000 0.283 68 T C -0.605 174.272 174.700 0.295 0.000 1.005 68 T CA -0.207 61.986 62.100 0.154 0.000 1.041 68 T CB 1.406 70.297 68.868 0.039 0.000 1.042 68 T HN 1.505 nan 8.240 nan 0.000 0.505 69 Y N -1.372 119.009 120.300 0.134 0.000 2.625 69 Y HA 0.695 5.237 4.550 -0.013 0.000 0.338 69 Y C -0.571 175.435 175.900 0.178 0.000 1.123 69 Y CA -1.374 56.813 58.100 0.144 0.000 1.046 69 Y CB 1.193 39.737 38.460 0.140 0.000 1.299 69 Y HN 1.054 nan 8.280 nan 0.000 0.464 74 T N 0.187 114.680 114.554 -0.101 0.000 3.037 74 T HA 0.575 4.918 4.350 -0.013 0.000 0.252 74 T C 2.138 176.779 174.700 -0.099 0.000 1.073 74 T CA 1.232 63.273 62.100 -0.098 0.000 1.091 74 T CB -0.212 68.622 68.868 -0.058 0.000 0.935 74 T HN 0.562 nan 8.240 nan 0.000 0.488 75 A N 2.399 125.172 122.820 -0.079 0.000 1.969 75 A HA 0.098 4.410 4.320 -0.013 0.000 0.218 75 A C 2.357 179.885 177.584 -0.093 0.000 1.169 75 A CA 1.942 53.949 52.037 -0.050 0.000 0.635 75 A CB -0.759 18.240 19.000 -0.001 0.000 0.810 75 A HN 0.686 nan 8.150 nan 0.000 0.445 76 M N -0.744 118.715 119.600 -0.234 0.000 2.254 76 M HA -0.000 4.472 4.480 -0.013 0.000 0.265 76 M C 1.311 177.306 176.300 -0.508 0.000 1.066 76 M CA 2.061 57.095 55.300 -0.443 0.000 1.123 76 M CB -0.459 31.587 32.600 -0.923 0.000 1.388 76 M HN 0.218 nan 8.290 nan 0.000 0.425 77 E N 0.741 120.730 120.200 -0.351 0.000 2.107 77 E HA -0.094 4.249 4.350 -0.013 0.000 0.191 77 E C 2.244 178.747 176.600 -0.162 0.000 0.982 77 E CA 1.999 58.237 56.400 -0.270 0.000 0.809 77 E CB -0.674 28.913 29.700 -0.187 0.000 0.756 77 E HN 0.840 nan 8.360 nan 0.000 0.459 78 T N -0.328 114.161 114.554 -0.108 0.000 2.777 78 T HA -0.128 4.214 4.350 -0.013 0.000 0.266 78 T C 2.056 176.748 174.700 -0.014 0.000 1.040 78 T CA 1.243 63.310 62.100 -0.054 0.000 1.141 78 T CB -0.246 68.601 68.868 -0.034 0.000 0.868 78 T HN 0.033 nan 8.240 nan 0.000 0.444 79 M N 0.851 120.470 119.600 0.032 0.000 2.117 79 M HA -0.016 4.456 4.480 -0.013 0.000 0.262 79 M C 2.520 178.988 176.300 0.281 0.000 1.065 79 M CA 1.697 57.121 55.300 0.207 0.000 1.114 79 M CB -0.217 32.584 32.600 0.334 0.000 1.361 79 M HN 0.207 nan 8.290 nan 0.000 0.408 80 K N -0.172 120.255 120.400 0.044 0.000 2.097 80 K HA -0.242 4.070 4.320 -0.013 0.000 0.206 80 K C 1.743 178.394 176.600 0.085 0.000 1.049 80 K CA 1.842 58.154 56.287 0.042 0.000 0.933 80 K CB 0.008 32.309 32.500 -0.332 0.000 0.717 80 K HN 0.280 nan 8.250 nan 0.000 0.442 81 E N -0.368 119.836 120.200 0.007 0.000 2.072 81 E HA -0.098 4.244 4.350 -0.013 0.000 0.191 81 E C 1.641 178.225 176.600 -0.027 0.000 0.985 81 E CA 1.666 58.060 56.400 -0.009 0.000 0.801 81 E CB -0.012 29.666 29.700 -0.037 0.000 0.750 81 E HN 0.229 nan 8.360 nan 0.000 0.452 82 T N -0.561 113.945 114.554 -0.079 0.000 2.833 82 T HA -0.150 4.192 4.350 -0.013 0.000 0.269 82 T C 0.313 174.771 174.700 -0.405 0.000 1.054 82 T CA 1.190 63.119 62.100 -0.285 0.000 1.135 82 T CB -0.235 68.370 68.868 -0.438 0.000 0.869 82 T HN 0.216 nan 8.240 nan 0.000 0.466 83 Y N 0.681 121.033 120.300 0.088 0.000 2.751 83 Y HA 0.426 4.965 4.550 -0.018 0.000 0.289 83 Y C 1.780 177.739 175.900 0.097 0.000 1.110 83 Y CA -0.793 57.364 58.100 0.095 0.000 1.251 83 Y CB -0.803 37.727 38.460 0.116 0.000 1.178 83 Y HN 0.071 nan 8.280 nan 0.000 0.540 84 K N 0.124 120.613 120.400 0.150 0.000 2.113 84 K HA -0.243 4.070 4.320 -0.013 0.000 0.208 84 K C 1.729 178.399 176.600 0.117 0.000 1.047 84 K CA 2.233 58.591 56.287 0.119 0.000 0.928 84 K CB -0.696 31.842 32.500 0.062 0.000 0.716 84 K HN 0.403 nan 8.250 nan 0.000 0.446 85 D N 0.324 120.788 120.400 0.108 0.000 2.123 85 D HA -0.107 4.525 4.640 -0.013 0.000 0.196 85 D C 1.043 177.410 176.300 0.112 0.000 0.992 85 D CA 2.110 56.166 54.000 0.093 0.000 0.833 85 D CB 0.012 40.860 40.800 0.080 0.000 0.954 85 D HN 0.433 nan 8.370 nan 0.000 0.455 86 V N -2.052 117.956 119.914 0.157 0.000 2.776 86 V HA 0.561 4.673 4.120 -0.013 0.000 0.332 86 V C 1.344 177.534 176.094 0.160 0.000 1.201 86 V CA 0.483 62.870 62.300 0.145 0.000 1.401 86 V CB -0.259 31.646 31.823 0.137 0.000 1.552 86 V HN 0.052 nan 8.190 nan 0.000 0.605 87 E N 1.848 122.142 120.200 0.157 0.000 2.085 87 E HA -0.275 4.067 4.350 -0.013 0.000 0.194 87 E C 1.939 178.646 176.600 0.178 0.000 0.994 87 E CA 1.734 58.238 56.400 0.174 0.000 0.801 87 E CB -0.420 29.367 29.700 0.146 0.000 0.743 87 E HN 0.978 nan 8.360 nan 0.000 0.453 88 E N 0.099 120.388 120.200 0.148 0.000 2.267 88 E HA -0.231 4.111 4.350 -0.013 0.000 0.197 88 E C 1.903 178.677 176.600 0.290 0.000 0.998 88 E CA 1.397 57.890 56.400 0.155 0.000 0.830 88 E CB -0.203 29.557 29.700 0.101 0.000 0.751 88 E HN 0.514 nan 8.360 nan 0.000 0.491 89 R N -0.131 120.518 120.500 0.247 0.000 2.393 89 R HA 0.283 4.615 4.340 -0.013 0.000 0.244 89 R C -0.312 176.058 176.300 0.117 0.000 0.920 89 R CA -0.226 56.011 56.100 0.228 0.000 1.076 89 R CB 0.482 30.849 30.300 0.111 0.000 1.119 89 R HN 0.058 nan 8.270 nan 0.000 0.524 90 L N 0.720 122.036 121.223 0.155 0.000 2.439 90 L HA 0.331 4.664 4.340 -0.013 0.000 0.270 90 L C -1.496 175.387 176.870 0.021 0.000 0.972 90 L CA -0.354 54.465 54.840 -0.034 0.000 0.836 90 L CB 1.883 43.873 42.059 -0.114 0.000 1.255 90 L HN -0.097 nan 8.230 nan 0.000 0.404 91 Q N 4.034 123.784 119.800 -0.084 0.000 2.356 91 Q HA 0.551 4.883 4.340 -0.013 0.000 0.270 91 Q C -1.962 173.924 176.000 -0.190 0.000 1.058 91 Q CA -0.585 55.236 55.803 0.030 0.000 0.802 91 Q CB 1.777 30.664 28.738 0.249 0.000 1.303 91 Q HN 0.617 nan 8.270 nan 0.000 0.444 92 F N 2.160 122.188 119.950 0.132 0.000 2.482 92 F HA 0.548 5.068 4.527 -0.012 0.000 0.331 92 F C -0.480 175.452 175.800 0.221 0.000 1.115 92 F CA -0.826 57.292 58.000 0.197 0.000 0.955 92 F CB 1.972 41.089 39.000 0.194 0.000 1.136 92 F HN 0.190 nan 8.300 nan 0.000 0.452 93 V N 2.731 122.857 119.914 0.353 0.000 2.531 93 V HA 0.321 4.433 4.120 -0.013 0.000 0.301 93 V C -0.382 175.634 176.094 -0.131 0.000 1.034 93 V CA -1.052 61.328 62.300 0.133 0.000 0.865 93 V CB 1.576 33.420 31.823 0.034 0.000 0.995 93 V HN 0.768 nan 8.190 nan 0.000 0.424 94 Q N 2.973 122.519 119.800 -0.424 0.000 2.313 94 Q HA 0.604 4.937 4.340 -0.013 0.000 0.266 94 Q C -0.356 175.456 176.000 -0.314 0.000 0.989 94 Q CA 0.091 55.423 55.803 -0.786 0.000 0.890 94 Q CB 1.108 29.470 28.738 -0.626 0.000 1.200 94 Q HN 1.051 nan 8.270 nan 0.000 0.396 95 A N 3.810 126.485 122.820 -0.242 0.000 2.540 95 A HA 0.285 4.597 4.320 -0.013 0.000 0.297 95 A C -1.811 175.689 177.584 -0.139 0.000 1.056 95 A CA -0.818 51.142 52.037 -0.129 0.000 0.700 95 A CB 1.672 20.617 19.000 -0.091 0.000 1.280 95 A HN 0.790 nan 8.150 nan 0.000 0.398 96 D N 2.282 122.565 120.400 -0.195 0.000 2.347 96 D HA 0.295 4.927 4.640 -0.013 0.000 0.235 96 D C 1.416 177.607 176.300 -0.182 0.000 1.149 96 D CA 0.239 54.023 54.000 -0.360 0.000 0.850 96 D CB 1.429 42.005 40.800 -0.373 0.000 1.061 96 D HN 0.740 nan 8.370 nan 0.000 0.487 97 V N 2.134 121.961 119.914 -0.145 0.000 2.913 97 V HA -0.126 3.986 4.120 -0.013 0.000 0.260 97 V C 1.733 177.814 176.094 -0.021 0.000 1.098 97 V CA 1.968 64.233 62.300 -0.058 0.000 1.121 97 V CB -1.432 30.371 31.823 -0.034 0.000 0.714 97 V HN 0.681 nan 8.190 nan 0.000 0.487 98 T N -2.963 111.563 114.554 -0.045 0.000 3.113 98 T HA 0.163 4.505 4.350 -0.013 0.000 0.256 98 T C 0.644 175.356 174.700 0.019 0.000 1.131 98 T CA 0.129 62.229 62.100 -0.000 0.000 1.074 98 T CB -0.282 68.576 68.868 -0.016 0.000 0.944 98 T HN 0.477 nan 8.240 nan 0.000 0.516 99 K N 1.716 122.107 120.400 -0.016 0.000 2.316 99 K HA 0.373 4.685 4.320 -0.013 0.000 0.267 99 K C 1.086 177.664 176.600 -0.037 0.000 1.025 99 K CA -0.568 55.707 56.287 -0.021 0.000 0.896 99 K CB 1.593 34.068 32.500 -0.042 0.000 1.124 99 K HN 0.183 nan 8.250 nan 0.000 0.451 100 K N 2.338 122.689 120.400 -0.082 0.000 2.103 100 K HA -0.222 4.090 4.320 -0.013 0.000 0.207 100 K C 0.688 177.202 176.600 -0.144 0.000 1.048 100 K CA 1.879 58.021 56.287 -0.241 0.000 0.930 100 K CB 0.191 32.353 32.500 -0.563 0.000 0.716 100 K HN 0.488 nan 8.250 nan 0.000 0.444 101 E N 1.072 121.215 120.200 -0.094 0.000 2.085 101 E HA -0.183 4.159 4.350 -0.013 0.000 0.194 101 E C 1.729 178.329 176.600 -0.001 0.000 0.994 101 E CA 1.828 58.198 56.400 -0.049 0.000 0.801 101 E CB -0.126 29.547 29.700 -0.046 0.000 0.743 101 E HN 0.424 nan 8.360 nan 0.000 0.453 102 D N -0.069 120.317 120.400 -0.022 0.000 2.144 102 D HA -0.122 4.510 4.640 -0.013 0.000 0.199 102 D C 1.953 178.243 176.300 -0.016 0.000 0.984 102 D CA 0.705 54.691 54.000 -0.023 0.000 0.834 102 D CB -0.147 40.623 40.800 -0.050 0.000 0.955 102 D HN 0.187 nan 8.370 nan 0.000 0.465 103 L N -0.089 121.125 121.223 -0.016 0.000 2.056 103 L HA -0.179 4.154 4.340 -0.013 0.000 0.207 103 L C 2.446 179.315 176.870 -0.002 0.000 1.078 103 L CA 1.092 55.925 54.840 -0.012 0.000 0.749 103 L CB -0.478 41.577 42.059 -0.006 0.000 0.901 103 L HN 0.123 nan 8.230 nan 0.000 0.433 104 H N 0.360 119.383 119.070 -0.077 0.000 2.387 104 H HA -0.215 4.333 4.556 -0.012 0.000 0.299 104 H C 2.331 177.632 175.328 -0.043 0.000 1.099 104 H CA 1.872 57.881 56.048 -0.066 0.000 1.315 104 H CB 0.160 29.876 29.762 -0.076 0.000 1.380 104 H HN 0.105 nan 8.280 nan 0.000 0.513 105 K N 0.518 120.926 120.400 0.013 0.000 2.057 105 K HA -0.101 4.211 4.320 -0.013 0.000 0.206 105 K C 2.287 178.846 176.600 -0.068 0.000 1.050 105 K CA 1.526 57.798 56.287 -0.024 0.000 0.935 105 K CB -0.164 32.345 32.500 0.015 0.000 0.715 105 K HN 0.587 nan 8.250 nan 0.000 0.439 106 I N -1.597 118.940 120.570 -0.054 0.000 2.286 106 I HA -0.188 3.974 4.170 -0.013 0.000 0.248 106 I C 1.806 177.893 176.117 -0.051 0.000 1.115 106 I CA 1.040 62.315 61.300 -0.043 0.000 1.392 106 I CB -0.412 37.571 38.000 -0.029 0.000 1.065 106 I HN -0.132 nan 8.210 nan 0.000 0.418 107 V N 1.607 121.465 119.914 -0.093 0.000 2.270 107 V HA -0.219 3.893 4.120 -0.013 0.000 0.245 107 V C 2.644 178.668 176.094 -0.116 0.000 1.043 107 V CA 2.169 64.409 62.300 -0.100 0.000 1.014 107 V CB -0.832 30.909 31.823 -0.137 0.000 0.645 107 V HN 0.439 nan 8.190 nan 0.000 0.447 108 E N -0.011 120.063 120.200 -0.209 0.000 2.065 108 E HA -0.298 4.044 4.350 -0.013 0.000 0.201 108 E C 2.276 178.839 176.600 -0.061 0.000 1.016 108 E CA 1.945 58.246 56.400 -0.165 0.000 0.818 108 E CB -0.177 29.399 29.700 -0.207 0.000 0.749 108 E HN 0.670 nan 8.360 nan 0.000 0.453 109 E N -0.103 120.067 120.200 -0.051 0.000 2.153 109 E HA -0.170 4.172 4.350 -0.013 0.000 0.194 109 E C 1.976 178.575 176.600 -0.002 0.000 0.988 109 E CA 0.747 57.125 56.400 -0.038 0.000 0.811 109 E CB -0.056 29.601 29.700 -0.072 0.000 0.746 109 E HN 0.226 nan 8.360 nan 0.000 0.466 110 A N 1.071 123.921 122.820 0.049 0.000 1.897 110 A HA -0.140 4.173 4.320 -0.013 0.000 0.215 110 A C 2.135 179.801 177.584 0.136 0.000 1.181 110 A CA 1.017 53.154 52.037 0.167 0.000 0.620 110 A CB -0.190 18.914 19.000 0.173 0.000 0.821 110 A HN 0.095 nan 8.150 nan 0.000 0.443 111 M N 0.046 119.678 119.600 0.053 0.000 2.132 111 M HA -0.069 4.403 4.480 -0.013 0.000 0.263 111 M C 2.339 178.645 176.300 0.010 0.000 1.065 111 M CA 1.574 56.886 55.300 0.020 0.000 1.122 111 M CB -1.559 31.033 32.600 -0.013 0.000 1.365 111 M HN 0.405 nan 8.290 nan 0.000 0.411 112 S N -0.594 115.122 115.700 0.027 0.000 2.359 112 S HA -0.162 4.301 4.470 -0.013 0.000 0.224 112 S C 1.833 176.420 174.600 -0.020 0.000 1.035 112 S CA 1.086 59.302 58.200 0.026 0.000 1.018 112 S CB -0.497 62.758 63.200 0.092 0.000 0.876 112 S HN 0.532 nan 8.310 nan 0.000 0.448 113 H N -1.705 117.245 119.070 -0.199 0.000 2.403 113 H HA 0.082 4.630 4.556 -0.014 0.000 0.298 113 H C 1.045 175.904 175.328 -0.781 0.000 1.059 113 H CA 1.196 56.955 56.048 -0.482 0.000 1.363 113 H CB 0.137 29.588 29.762 -0.519 0.000 1.410 113 H HN 0.406 nan 8.280 nan 0.000 0.528 114 F N -1.509 118.363 119.950 -0.131 0.000 2.778 114 F HA 0.255 4.775 4.527 -0.012 0.000 0.314 114 F C 1.845 177.528 175.800 -0.196 0.000 1.073 114 F CA 0.606 58.443 58.000 -0.272 0.000 1.218 114 F CB 0.824 39.390 39.000 -0.723 0.000 1.037 114 F HN 0.149 nan 8.300 nan 0.000 0.594 115 G N 1.481 110.280 108.800 -0.002 0.000 2.162 115 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.260 115 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.260 115 G C 0.121 175.016 174.900 -0.007 0.000 0.976 115 G CA 0.615 45.705 45.100 -0.016 0.000 0.655 115 G HN 0.526 nan 8.290 nan 0.000 0.533 116 K N -1.277 119.124 120.400 0.001 0.000 2.610 116 K HA 0.687 5.000 4.320 -0.013 0.000 0.278 116 K C -1.438 175.183 176.600 0.035 0.000 0.964 116 K CA -1.254 55.033 56.287 0.000 0.000 0.859 116 K CB 1.267 33.753 32.500 -0.023 0.000 1.434 116 K HN 0.225 nan 8.250 nan 0.000 0.410 117 I N 2.557 123.141 120.570 0.025 0.000 2.448 117 I HA 0.164 4.327 4.170 -0.013 0.000 0.281 117 I C 0.012 176.106 176.117 -0.038 0.000 1.027 117 I CA -0.571 60.743 61.300 0.024 0.000 1.111 117 I CB 1.654 39.672 38.000 0.030 0.000 1.236 117 I HN 0.696 nan 8.210 nan 0.000 0.452 118 D N 5.019 125.306 120.400 -0.189 0.000 2.197 118 D HA 0.080 4.712 4.640 -0.013 0.000 0.212 118 D C -0.130 176.126 176.300 -0.073 0.000 0.963 118 D CA 1.484 55.339 54.000 -0.242 0.000 0.864 118 D CB 0.439 40.787 40.800 -0.753 0.000 1.009 118 D HN 0.167 nan 8.370 nan 0.000 0.479 119 F N 0.691 120.610 119.950 -0.051 0.000 2.495 119 F HA 0.444 4.959 4.527 -0.021 0.000 0.327 119 F C -0.183 175.561 175.800 -0.093 0.000 1.103 119 F CA -1.406 56.544 58.000 -0.083 0.000 0.949 119 F CB 1.393 40.298 39.000 -0.158 0.000 1.142 119 F HN -0.295 nan 8.300 nan 0.000 0.457 120 L N 4.857 126.155 121.223 0.126 0.000 2.343 120 L HA 0.683 5.015 4.340 -0.013 0.000 0.278 120 L C -1.279 175.616 176.870 0.042 0.000 0.996 120 L CA -0.411 54.456 54.840 0.045 0.000 0.831 120 L CB 1.014 43.084 42.059 0.020 0.000 1.232 120 L HN 0.549 nan 8.230 nan 0.000 0.413 121 I N 5.294 125.881 120.570 0.027 0.000 2.437 121 I HA 0.348 4.510 4.170 -0.013 0.000 0.279 121 I C -0.074 176.034 176.117 -0.015 0.000 1.028 121 I CA -0.281 61.046 61.300 0.045 0.000 1.142 121 I CB 0.979 39.019 38.000 0.066 0.000 1.266 121 I HN 0.522 nan 8.210 nan 0.000 0.461 122 N N 5.201 123.883 118.700 -0.031 0.000 3.245 122 N HA 0.009 4.741 4.740 -0.013 0.000 0.296 122 N C 0.868 176.178 175.510 -0.332 0.000 1.254 122 N CA 0.061 53.046 53.050 -0.109 0.000 1.190 122 N CB 0.219 38.675 38.487 -0.050 0.000 1.460 122 N HN 0.609 nan 8.380 nan 0.000 0.538 123 N N 1.067 119.519 118.700 -0.414 0.000 2.270 123 N HA -0.070 4.662 4.740 -0.013 0.000 0.181 123 N C 0.516 175.737 175.510 -0.482 0.000 1.016 123 N CA 0.188 52.767 53.050 -0.786 0.000 0.870 123 N CB 0.227 38.505 38.487 -0.350 0.000 0.979 123 N HN 0.346 nan 8.380 nan 0.000 0.431 124 A N -0.704 121.984 122.820 -0.220 0.000 2.466 124 A HA 0.523 4.835 4.320 -0.013 0.000 0.238 124 A C 0.465 178.012 177.584 -0.061 0.000 1.074 124 A CA 0.400 52.384 52.037 -0.087 0.000 0.774 124 A CB -0.058 18.923 19.000 -0.032 0.000 1.015 124 A HN 0.430 nan 8.150 nan 0.000 0.498 125 G N 2.891 111.710 108.800 0.032 0.000 2.902 125 G HA2 0.468 4.420 3.960 -0.013 0.000 0.293 125 G HA3 0.468 4.420 3.960 -0.013 0.000 0.293 125 G C -2.774 172.232 174.900 0.177 0.000 3.296 125 G CA -0.515 44.661 45.100 0.126 0.000 0.614 125 G HN 0.652 nan 8.290 nan 0.000 0.354 126 P HA 0.253 nan 4.420 nan 0.000 0.267 126 P C -1.293 176.109 177.300 0.170 0.000 1.201 126 P CA 0.046 63.227 63.100 0.135 0.000 0.775 126 P CB 0.986 32.743 31.700 0.096 0.000 0.854 127 Y N 0.479 120.665 120.300 -0.189 0.000 2.441 127 Y HA 0.301 4.844 4.550 -0.012 0.000 0.334 127 Y C -1.140 174.458 175.900 -0.503 0.000 1.061 127 Y CA -0.985 56.802 58.100 -0.521 0.000 1.032 127 Y CB 1.626 39.523 38.460 -0.939 0.000 1.266 127 Y HN 0.079 nan 8.280 nan 0.000 0.441 128 V N 7.977 127.422 119.914 -0.783 0.000 2.389 128 V HA 0.069 4.181 4.120 -0.013 0.000 0.264 128 V C 0.481 176.086 176.094 -0.814 0.000 1.049 128 V CA 0.310 62.272 62.300 -0.564 0.000 0.932 128 V CB 0.010 31.602 31.823 -0.384 0.000 1.011 128 V HN 0.874 nan 8.190 nan 0.000 0.475 129 F N 1.432 121.191 119.950 -0.318 0.000 2.259 129 F HA 0.033 4.552 4.527 -0.014 0.000 0.298 129 F C 1.470 177.150 175.800 -0.199 0.000 1.088 129 F CA 0.297 58.186 58.000 -0.185 0.000 1.358 129 F CB -0.008 38.982 39.000 -0.017 0.000 1.040 129 F HN 0.474 nan 8.300 nan 0.000 0.505 130 E N 0.501 120.672 120.200 -0.048 0.000 2.413 130 E HA 0.053 4.395 4.350 -0.013 0.000 0.263 130 E C 0.005 176.503 176.600 -0.169 0.000 1.015 130 E CA 0.213 56.550 56.400 -0.106 0.000 0.916 130 E CB 0.257 29.879 29.700 -0.130 0.000 0.947 130 E HN 0.087 nan 8.360 nan 0.000 0.440 131 R N 3.150 123.545 120.500 -0.175 0.000 2.391 131 R HA 0.153 4.485 4.340 -0.013 0.000 0.310 131 R C -0.384 175.828 176.300 -0.146 0.000 1.174 131 R CA -0.336 55.627 56.100 -0.230 0.000 1.118 131 R CB 0.155 30.163 30.300 -0.488 0.000 1.134 131 R HN 0.418 nan 8.270 nan 0.000 0.524 132 K N 1.494 121.928 120.400 0.057 0.000 2.328 132 K HA 0.406 4.719 4.320 -0.013 0.000 0.246 132 K C -0.651 176.177 176.600 0.379 0.000 0.955 132 K CA -1.050 55.341 56.287 0.172 0.000 0.817 132 K CB 2.195 34.703 32.500 0.014 0.000 1.208 132 K HN 0.003 nan 8.250 nan 0.000 0.432 133 K N 1.066 121.660 120.400 0.324 0.000 2.380 133 K HA -0.038 4.274 4.320 -0.013 0.000 0.267 133 K C 1.124 177.869 176.600 0.241 0.000 0.990 133 K CA -0.363 56.046 56.287 0.203 0.000 0.946 133 K CB 0.413 32.983 32.500 0.118 0.000 0.937 133 K HN 0.505 nan 8.250 nan 0.000 0.491 134 L N 3.596 124.876 121.223 0.095 0.000 2.043 134 L HA -0.179 4.153 4.340 -0.013 0.000 0.212 134 L C 1.893 178.814 176.870 0.085 0.000 1.075 134 L CA 1.691 56.524 54.840 -0.012 0.000 0.752 134 L CB -0.397 41.602 42.059 -0.100 0.000 0.891 134 L HN 0.576 nan 8.230 nan 0.000 0.432 135 V N -0.394 119.560 119.914 0.066 0.000 3.141 135 V HA -0.156 3.957 4.120 -0.013 0.000 0.265 135 V C 1.423 177.574 176.094 0.096 0.000 1.126 135 V CA 1.751 64.079 62.300 0.047 0.000 1.141 135 V CB -0.710 31.122 31.823 0.015 0.000 0.743 135 V HN 0.553 nan 8.190 nan 0.000 0.492 136 D N -1.458 119.038 120.400 0.161 0.000 2.349 136 D HA 0.028 4.660 4.640 -0.013 0.000 0.215 136 D C 0.331 176.722 176.300 0.151 0.000 1.016 136 D CA 0.128 54.205 54.000 0.129 0.000 0.870 136 D CB -0.107 40.751 40.800 0.098 0.000 0.917 136 D HN 0.453 nan 8.370 nan 0.000 0.524 137 Y N 2.177 122.498 120.300 0.035 0.000 2.610 137 Y HA 0.005 4.547 4.550 -0.013 0.000 0.332 137 Y C 1.381 177.311 175.900 0.049 0.000 1.201 137 Y CA 0.058 58.193 58.100 0.059 0.000 1.465 137 Y CB 0.430 38.965 38.460 0.125 0.000 1.283 137 Y HN -0.221 nan 8.280 nan 0.000 0.563 138 E N 2.636 122.908 120.200 0.120 0.000 2.366 138 E HA -0.058 4.284 4.350 -0.013 0.000 0.266 138 E C 1.005 177.707 176.600 0.171 0.000 1.051 138 E CA -0.134 56.326 56.400 0.100 0.000 0.884 138 E CB 0.916 30.641 29.700 0.041 0.000 1.006 138 E HN 0.791 nan 8.360 nan 0.000 0.417 139 E N 2.305 122.582 120.200 0.128 0.000 2.114 139 E HA -0.265 4.077 4.350 -0.013 0.000 0.199 139 E C 0.746 177.463 176.600 0.195 0.000 1.008 139 E CA 1.439 57.929 56.400 0.151 0.000 0.810 139 E CB 0.253 30.003 29.700 0.084 0.000 0.739 139 E HN 0.407 nan 8.360 nan 0.000 0.456 140 D N 0.203 120.683 120.400 0.133 0.000 2.144 140 D HA -0.151 4.481 4.640 -0.013 0.000 0.199 140 D C 1.782 178.160 176.300 0.129 0.000 0.984 140 D CA 0.965 55.032 54.000 0.113 0.000 0.834 140 D CB -0.132 40.709 40.800 0.069 0.000 0.955 140 D HN 0.354 nan 8.370 nan 0.000 0.465 141 E N 0.067 120.355 120.200 0.145 0.000 2.031 141 E HA -0.155 4.187 4.350 -0.013 0.000 0.193 141 E C 2.018 178.795 176.600 0.295 0.000 0.994 141 E CA 0.503 56.995 56.400 0.153 0.000 0.800 141 E CB -0.193 29.524 29.700 0.028 0.000 0.752 141 E HN 0.395 nan 8.360 nan 0.000 0.447 142 W N 2.335 123.780 121.300 0.242 0.000 2.317 142 W HA -0.255 4.397 4.660 -0.012 0.000 0.318 142 W C 1.536 178.100 176.519 0.076 0.000 1.227 142 W CA 1.586 59.016 57.345 0.142 0.000 1.269 142 W CB -0.432 29.069 29.460 0.068 0.000 1.155 142 W HN 0.078 nan 8.180 nan 0.000 0.484 143 N N 0.643 119.466 118.700 0.205 0.000 2.166 143 N HA -0.219 4.513 4.740 -0.013 0.000 0.186 143 N C 1.683 177.183 175.510 -0.017 0.000 1.019 143 N CA 1.869 54.970 53.050 0.085 0.000 0.856 143 N CB -0.865 37.714 38.487 0.154 0.000 0.993 143 N HN 0.463 nan 8.380 nan 0.000 0.426 144 E N 0.153 120.361 120.200 0.013 0.000 2.085 144 E HA -0.156 4.187 4.350 -0.013 0.000 0.194 144 E C 1.692 178.267 176.600 -0.041 0.000 0.994 144 E CA 0.973 57.373 56.400 0.001 0.000 0.801 144 E CB 0.121 29.838 29.700 0.028 0.000 0.743 144 E HN 0.119 nan 8.360 nan 0.000 0.453 145 M N 0.480 120.024 119.600 -0.093 0.000 2.067 145 M HA -0.154 4.318 4.480 -0.013 0.000 0.260 145 M C 2.326 178.487 176.300 -0.231 0.000 1.069 145 M CA 1.038 56.258 55.300 -0.133 0.000 1.117 145 M CB -0.840 31.653 32.600 -0.179 0.000 1.334 145 M HN 0.216 nan 8.290 nan 0.000 0.407 146 I N 0.382 120.718 120.570 -0.390 0.000 2.142 146 I HA -0.257 3.905 4.170 -0.013 0.000 0.240 146 I C 2.480 178.501 176.117 -0.160 0.000 1.078 146 I CA 1.425 62.528 61.300 -0.329 0.000 1.343 146 I CB -1.880 35.900 38.000 -0.365 0.000 1.046 146 I HN 0.334 nan 8.210 nan 0.000 0.405 147 Q N 0.708 120.446 119.800 -0.102 0.000 2.084 147 Q HA -0.088 4.244 4.340 -0.013 0.000 0.202 147 Q C 2.383 178.367 176.000 -0.026 0.000 0.978 147 Q CA 1.741 57.522 55.803 -0.037 0.000 0.844 147 Q CB -0.867 27.876 28.738 0.009 0.000 0.898 147 Q HN 0.608 nan 8.270 nan 0.000 0.426 148 G N 0.931 109.714 108.800 -0.030 0.000 2.421 148 G HA2 -0.191 3.761 3.960 -0.013 0.000 0.217 148 G HA3 -0.191 3.761 3.960 -0.013 0.000 0.217 148 G C 1.361 176.255 174.900 -0.010 0.000 1.143 148 G CA 0.468 45.565 45.100 -0.006 0.000 0.784 148 G HN 0.275 nan 8.290 nan 0.000 0.541 149 N N -0.901 117.774 118.700 -0.041 0.000 2.407 149 N HA 0.116 4.848 4.740 -0.013 0.000 0.182 149 N C 1.529 176.994 175.510 -0.075 0.000 1.079 149 N CA 0.119 53.135 53.050 -0.057 0.000 0.882 149 N CB 0.617 39.042 38.487 -0.103 0.000 1.106 149 N HN 0.243 nan 8.380 nan 0.000 0.461 150 L N 0.545 121.715 121.223 -0.088 0.000 2.541 150 L HA 0.245 4.577 4.340 -0.013 0.000 0.187 150 L C 1.920 178.756 176.870 -0.057 0.000 1.098 150 L CA 1.434 56.227 54.840 -0.079 0.000 0.846 150 L CB -0.802 41.193 42.059 -0.106 0.000 1.151 150 L HN -0.139 nan 8.230 nan 0.000 0.492 151 T N 0.411 114.915 114.554 -0.083 0.000 2.867 151 T HA -0.085 4.257 4.350 -0.013 0.000 0.268 151 T C 1.852 176.458 174.700 -0.157 0.000 1.057 151 T CA 1.172 63.196 62.100 -0.127 0.000 1.136 151 T CB -0.426 68.353 68.868 -0.149 0.000 0.874 151 T HN 0.429 nan 8.240 nan 0.000 0.466 152 A N 1.118 123.912 122.820 -0.043 0.000 1.908 152 A HA -0.094 4.218 4.320 -0.013 0.000 0.218 152 A C 2.572 180.170 177.584 0.024 0.000 1.181 152 A CA 1.542 53.600 52.037 0.036 0.000 0.627 152 A CB -1.061 17.957 19.000 0.029 0.000 0.818 152 A HN 0.372 nan 8.150 nan 0.000 0.445 153 V N -1.070 118.848 119.914 0.006 0.000 2.358 153 V HA -0.218 3.894 4.120 -0.013 0.000 0.246 153 V C 2.267 178.380 176.094 0.031 0.000 1.047 153 V CA 1.998 64.305 62.300 0.013 0.000 1.035 153 V CB -1.012 30.815 31.823 0.007 0.000 0.658 153 V HN 0.664 nan 8.190 nan 0.000 0.452 154 F N 1.342 121.233 119.950 -0.098 0.000 2.065 154 F HA -0.272 4.247 4.527 -0.013 0.000 0.298 154 F C 2.326 178.114 175.800 -0.020 0.000 1.112 154 F CA 2.314 60.258 58.000 -0.093 0.000 1.212 154 F CB -0.840 38.064 39.000 -0.161 0.000 0.975 154 F HN 0.291 nan 8.300 nan 0.000 0.476 155 H N -0.118 118.794 119.070 -0.263 0.000 2.319 155 H HA -0.195 4.353 4.556 -0.013 0.000 0.297 155 H C 2.390 177.557 175.328 -0.269 0.000 1.097 155 H CA 1.755 57.596 56.048 -0.346 0.000 1.285 155 H CB -0.339 29.366 29.762 -0.096 0.000 1.368 155 H HN 0.322 nan 8.280 nan 0.000 0.495 156 L N 0.243 121.453 121.223 -0.022 0.000 2.017 156 L HA -0.201 4.131 4.340 -0.013 0.000 0.208 156 L C 2.362 179.184 176.870 -0.081 0.000 1.073 156 L CA 0.831 55.646 54.840 -0.042 0.000 0.745 156 L CB -0.283 41.765 42.059 -0.018 0.000 0.894 156 L HN 0.309 nan 8.230 nan 0.000 0.432 157 L N -0.209 120.956 121.223 -0.096 0.000 2.042 157 L HA -0.259 4.073 4.340 -0.013 0.000 0.210 157 L C 2.608 179.399 176.870 -0.131 0.000 1.076 157 L CA 1.331 56.119 54.840 -0.088 0.000 0.749 157 L CB -0.524 41.507 42.059 -0.047 0.000 0.893 157 L HN 0.246 nan 8.230 nan 0.000 0.432 158 K N 0.549 120.797 120.400 -0.253 0.000 2.209 158 K HA -0.147 4.165 4.320 -0.013 0.000 0.204 158 K C 1.841 178.352 176.600 -0.147 0.000 1.048 158 K CA 1.291 57.417 56.287 -0.269 0.000 0.940 158 K CB -0.011 32.165 32.500 -0.540 0.000 0.729 158 K HN 0.246 nan 8.250 nan 0.000 0.451 159 L N -1.188 119.964 121.223 -0.118 0.000 2.221 159 L HA 0.025 4.358 4.340 -0.013 0.000 0.202 159 L C 2.009 178.840 176.870 -0.065 0.000 1.074 159 L CA 0.154 54.950 54.840 -0.073 0.000 0.795 159 L CB -0.024 41.998 42.059 -0.060 0.000 0.960 159 L HN -0.075 nan 8.230 nan 0.000 0.458 160 V N -1.086 118.790 119.914 -0.063 0.000 2.500 160 V HA -0.121 3.991 4.120 -0.013 0.000 0.243 160 V C 2.396 178.461 176.094 -0.049 0.000 1.039 160 V CA 0.808 63.080 62.300 -0.047 0.000 1.053 160 V CB 0.289 32.092 31.823 -0.034 0.000 0.695 160 V HN 0.111 nan 8.190 nan 0.000 0.463 161 V N 0.837 120.715 119.914 -0.060 0.000 2.278 161 V HA -0.231 3.881 4.120 -0.013 0.000 0.251 161 V C 0.138 176.168 176.094 -0.107 0.000 1.062 161 V CA 2.870 65.125 62.300 -0.074 0.000 1.038 161 V CB -1.941 29.839 31.823 -0.071 0.000 0.646 161 V HN 0.497 nan 8.190 nan 0.000 0.447 162 P HA -0.111 nan 4.420 nan 0.000 0.216 162 P C 1.908 179.154 177.300 -0.089 0.000 1.150 162 P CA 1.316 64.348 63.100 -0.113 0.000 0.837 162 P CB -0.125 31.528 31.700 -0.079 0.000 0.786 163 V N -0.994 118.884 119.914 -0.059 0.000 2.343 163 V HA -0.260 3.852 4.120 -0.013 0.000 0.247 163 V C 2.437 178.518 176.094 -0.022 0.000 1.051 163 V CA 1.924 64.202 62.300 -0.035 0.000 1.036 163 V CB -1.148 30.660 31.823 -0.025 0.000 0.654 163 V HN 0.103 nan 8.190 nan 0.000 0.451 164 M N -0.903 118.683 119.600 -0.024 0.000 2.175 164 M HA -0.149 4.323 4.480 -0.013 0.000 0.264 164 M C 2.441 178.740 176.300 -0.001 0.000 1.063 164 M CA 1.736 57.041 55.300 0.009 0.000 1.119 164 M CB -0.404 32.198 32.600 0.004 0.000 1.377 164 M HN 0.215 nan 8.290 nan 0.000 0.415 165 R N 0.237 120.677 120.500 -0.099 0.000 2.073 165 R HA -0.095 4.237 4.340 -0.013 0.000 0.234 165 R C 2.186 178.465 176.300 -0.035 0.000 1.134 165 R CA 1.209 57.200 56.100 -0.180 0.000 0.952 165 R CB -0.321 29.654 30.300 -0.541 0.000 0.850 165 R HN 0.331 nan 8.270 nan 0.000 0.433 166 K N 0.755 121.130 120.400 -0.042 0.000 2.152 166 K HA -0.213 4.099 4.320 -0.013 0.000 0.206 166 K C 2.069 178.690 176.600 0.036 0.000 1.048 166 K CA 1.480 57.768 56.287 0.002 0.000 0.933 166 K CB -0.028 32.465 32.500 -0.012 0.000 0.721 166 K HN 0.317 nan 8.250 nan 0.000 0.447 167 Q N -0.033 119.796 119.800 0.048 0.000 2.378 167 Q HA -0.036 4.296 4.340 -0.013 0.000 0.205 167 Q C 0.245 176.322 176.000 0.128 0.000 0.954 167 Q CA 0.009 55.858 55.803 0.076 0.000 0.901 167 Q CB 0.153 28.947 28.738 0.092 0.000 0.981 167 Q HN 0.216 nan 8.270 nan 0.000 0.483 168 N N -0.807 117.979 118.700 0.142 0.000 2.714 168 N HA -0.217 4.515 4.740 -0.013 0.000 0.250 168 N C -1.467 174.184 175.510 0.236 0.000 1.117 168 N CA 0.909 54.067 53.050 0.180 0.000 0.719 168 N CB -1.031 37.546 38.487 0.149 0.000 1.081 168 N HN 0.298 nan 8.380 nan 0.000 0.557 169 F N -1.194 118.784 119.950 0.047 0.000 2.635 169 F HA 0.596 5.115 4.527 -0.012 0.000 0.314 169 F C -0.087 175.731 175.800 0.029 0.000 1.119 169 F CA 0.269 58.291 58.000 0.037 0.000 1.000 169 F CB 1.594 40.605 39.000 0.019 0.000 1.278 169 F HN 0.023 nan 8.300 nan 0.000 0.446 170 G N 4.460 113.016 108.800 -0.406 0.000 2.667 170 G HA2 0.593 4.545 3.960 -0.013 0.000 0.294 170 G HA3 0.593 4.545 3.960 -0.013 0.000 0.294 170 G C -2.358 172.381 174.900 -0.268 0.000 1.467 170 G CA -1.049 43.963 45.100 -0.147 0.000 0.852 170 G HN 0.493 nan 8.290 nan 0.000 0.521 171 R N 1.025 121.522 120.500 -0.006 0.000 2.473 171 R HA 0.434 4.766 4.340 -0.013 0.000 0.303 171 R C -0.909 175.405 176.300 0.023 0.000 1.002 171 R CA -0.641 55.448 56.100 -0.018 0.000 0.884 171 R CB 1.701 32.027 30.300 0.042 0.000 1.173 171 R HN 0.509 nan 8.270 nan 0.000 0.464 172 I N 4.380 124.935 120.570 -0.024 0.000 2.354 172 I HA 0.419 4.581 4.170 -0.013 0.000 0.292 172 I C 0.103 176.214 176.117 -0.011 0.000 0.989 172 I CA -0.651 60.645 61.300 -0.007 0.000 1.188 172 I CB 1.441 39.431 38.000 -0.017 0.000 1.342 172 I HN 0.262 nan 8.210 nan 0.000 0.457 173 I N 5.844 126.426 120.570 0.020 0.000 2.410 173 I HA 0.367 4.529 4.170 -0.013 0.000 0.286 173 I C -0.521 175.669 176.117 0.122 0.000 1.009 173 I CA -0.538 60.792 61.300 0.050 0.000 1.111 173 I CB 1.216 39.254 38.000 0.063 0.000 1.262 173 I HN 0.540 nan 8.210 nan 0.000 0.443 174 N N 4.855 123.624 118.700 0.116 0.000 2.483 174 N HA 0.517 5.249 4.740 -0.013 0.000 0.285 174 N C -1.107 174.606 175.510 0.338 0.000 1.210 174 N CA -0.393 52.763 53.050 0.176 0.000 0.931 174 N CB 1.591 40.117 38.487 0.066 0.000 1.220 174 N HN 0.237 nan 8.380 nan 0.000 0.542 175 Y N -0.745 119.557 120.300 0.003 0.000 2.393 175 Y HA 0.612 5.154 4.550 -0.014 0.000 0.341 175 Y C 0.946 176.860 175.900 0.022 0.000 0.988 175 Y CA -0.992 57.124 58.100 0.027 0.000 1.078 175 Y CB 1.494 39.997 38.460 0.072 0.000 1.203 175 Y HN 0.568 nan 8.280 nan 0.000 0.453 176 G N 1.544 110.430 108.800 0.143 0.000 3.135 176 G HA2 0.660 4.612 3.960 -0.013 0.000 0.159 176 G HA3 0.660 4.612 3.960 -0.013 0.000 0.159 176 G C -1.418 173.620 174.900 0.230 0.000 1.244 176 G CA -0.673 44.466 45.100 0.065 0.000 0.965 176 G HN 0.474 nan 8.290 nan 0.000 0.599 177 F N -1.925 118.088 119.950 0.106 0.000 2.664 177 F HA 0.674 5.194 4.527 -0.013 0.000 0.317 177 F C -0.375 175.425 175.800 0.000 0.000 1.108 177 F CA -1.615 56.462 58.000 0.130 0.000 0.957 177 F CB 1.099 40.285 39.000 0.311 0.000 1.365 177 F HN 0.578 nan 8.300 nan 0.000 0.475 178 Q N 1.037 120.909 119.800 0.120 0.000 2.274 178 Q HA 0.471 4.804 4.340 -0.013 0.000 0.280 178 Q C 0.729 176.668 176.000 -0.102 0.000 1.047 178 Q CA 0.779 56.565 55.803 -0.029 0.000 0.907 178 Q CB 0.691 29.432 28.738 0.005 0.000 1.171 178 Q HN 1.795 nan 8.270 nan 0.000 0.381 179 G N 2.069 110.766 108.800 -0.170 0.000 2.176 179 G HA2 -0.352 3.601 3.960 -0.013 0.000 0.253 179 G HA3 -0.352 3.601 3.960 -0.013 0.000 0.253 179 G C 0.900 175.627 174.900 -0.288 0.000 0.979 179 G CA 0.193 45.206 45.100 -0.144 0.000 0.641 179 G HN 1.403 nan 8.290 nan 0.000 0.530 180 A N 0.365 122.784 122.820 -0.669 0.000 2.032 180 A HA -0.013 4.299 4.320 -0.013 0.000 0.221 180 A C 1.903 179.277 177.584 -0.350 0.000 1.165 180 A CA 2.514 54.046 52.037 -0.842 0.000 0.645 180 A CB -0.438 17.864 19.000 -1.163 0.000 0.807 180 A HN 0.597 nan 8.150 nan 0.000 0.453 181 D N -0.043 120.212 120.400 -0.242 0.000 2.264 181 D HA -0.088 4.544 4.640 -0.013 0.000 0.208 181 D C 1.884 178.133 176.300 -0.085 0.000 0.966 181 D CA 1.375 55.292 54.000 -0.138 0.000 0.864 181 D CB -0.079 40.657 40.800 -0.106 0.000 0.933 181 D HN 0.501 nan 8.370 nan 0.000 0.499 182 S N -0.816 114.840 115.700 -0.074 0.000 2.634 182 S HA 0.425 4.887 4.470 -0.013 0.000 0.221 182 S C 0.981 175.579 174.600 -0.003 0.000 0.952 182 S CA 0.251 58.435 58.200 -0.026 0.000 0.930 182 S CB -0.093 63.104 63.200 -0.005 0.000 0.780 182 S HN 0.411 nan 8.310 nan 0.000 0.498 183 A N 1.860 124.671 122.820 -0.014 0.000 2.466 183 A HA -0.078 4.234 4.320 -0.013 0.000 0.295 183 A C -1.893 175.736 177.584 0.074 0.000 1.465 183 A CA 0.343 52.396 52.037 0.027 0.000 0.744 183 A CB -2.262 16.751 19.000 0.021 0.000 1.098 183 A HN 0.598 nan 8.150 nan 0.000 0.402 184 P HA 0.577 nan 4.420 nan 0.000 0.287 184 P C 0.653 178.067 177.300 0.189 0.000 1.270 184 P CA 0.420 63.604 63.100 0.140 0.000 0.844 184 P CB 1.048 32.828 31.700 0.133 0.000 1.068 185 G N 0.571 109.456 108.800 0.142 0.000 2.572 185 G HA2 0.329 4.281 3.960 -0.013 0.000 0.261 185 G HA3 0.329 4.281 3.960 -0.013 0.000 0.261 185 G C -1.604 173.415 174.900 0.199 0.000 1.197 185 G CA -0.195 44.995 45.100 0.151 0.000 0.870 185 G HN 0.542 nan 8.290 nan 0.000 0.548 186 W N 2.396 123.665 121.300 -0.051 0.000 2.822 186 W HA 0.397 5.049 4.660 -0.014 0.000 0.317 186 W C -0.810 175.651 176.519 -0.096 0.000 1.033 186 W CA -2.148 55.138 57.345 -0.098 0.000 1.252 186 W CB 0.399 29.759 29.460 -0.166 0.000 1.186 186 W HN 0.480 nan 8.180 nan 0.000 0.383 187 I N 7.450 128.157 120.570 0.228 0.000 2.821 187 I HA -0.144 4.018 4.170 -0.013 0.000 0.294 187 I C 0.414 176.432 176.117 -0.165 0.000 1.210 187 I CA 1.471 62.701 61.300 -0.117 0.000 1.430 187 I CB 0.235 38.117 38.000 -0.196 0.000 1.356 187 I HN 0.632 nan 8.210 nan 0.000 0.563 188 Y N 3.251 123.519 120.300 -0.052 0.000 4.929 188 Y HA -0.284 4.258 4.550 -0.013 0.000 0.253 188 Y C 1.093 176.825 175.900 -0.279 0.000 0.946 188 Y CA 0.673 58.706 58.100 -0.112 0.000 1.905 188 Y CB -1.679 36.721 38.460 -0.099 0.000 1.400 188 Y HN 0.604 nan 8.280 nan 0.000 0.531 189 R N -0.151 120.140 120.500 -0.347 0.000 2.690 189 R HA 0.336 4.669 4.340 -0.013 0.000 0.419 189 R C 1.455 177.607 176.300 -0.246 0.000 1.090 189 R CA 0.572 56.351 56.100 -0.535 0.000 1.064 189 R CB 0.067 29.521 30.300 -1.410 0.000 1.391 189 R HN 0.347 nan 8.270 nan 0.000 0.586 190 S N -0.297 115.311 115.700 -0.154 0.000 2.369 190 S HA -0.298 4.164 4.470 -0.013 0.000 0.225 190 S C 2.098 176.626 174.600 -0.119 0.000 1.043 190 S CA 1.516 59.650 58.200 -0.110 0.000 1.074 190 S CB -0.331 62.786 63.200 -0.139 0.000 0.962 190 S HN 0.334 nan 8.310 nan 0.000 0.433 191 A N 0.858 123.526 122.820 -0.254 0.000 1.873 191 A HA 0.131 4.443 4.320 -0.013 0.000 0.215 191 A C 2.044 179.478 177.584 -0.251 0.000 1.186 191 A CA 1.403 53.223 52.037 -0.362 0.000 0.616 191 A CB -1.161 17.579 19.000 -0.434 0.000 0.823 191 A HN 0.596 nan 8.150 nan 0.000 0.442 192 F N 1.129 120.923 119.950 -0.260 0.000 2.095 192 F HA -0.124 4.395 4.527 -0.014 0.000 0.298 192 F C 2.520 178.280 175.800 -0.067 0.000 1.104 192 F CA 1.351 59.247 58.000 -0.173 0.000 1.232 192 F CB -0.473 38.396 39.000 -0.219 0.000 0.987 192 F HN 0.246 nan 8.300 nan 0.000 0.475 193 A N 0.382 123.187 122.820 -0.025 0.000 1.877 193 A HA -0.053 4.260 4.320 -0.013 0.000 0.216 193 A C 2.430 180.068 177.584 0.091 0.000 1.186 193 A CA 1.854 53.928 52.037 0.062 0.000 0.620 193 A CB -1.626 17.470 19.000 0.161 0.000 0.822 193 A HN 0.523 nan 8.150 nan 0.000 0.443 194 A N -0.130 122.691 122.820 0.002 0.000 1.908 194 A HA 0.093 4.405 4.320 -0.013 0.000 0.218 194 A C 2.496 180.033 177.584 -0.079 0.000 1.181 194 A CA 2.350 54.380 52.037 -0.011 0.000 0.627 194 A CB -1.009 17.989 19.000 -0.003 0.000 0.818 194 A HN 1.098 nan 8.150 nan 0.000 0.445 195 A N -1.025 121.682 122.820 -0.188 0.000 1.929 195 A HA -0.058 4.255 4.320 -0.013 0.000 0.216 195 A C 2.068 179.551 177.584 -0.168 0.000 1.176 195 A CA 1.597 53.510 52.037 -0.207 0.000 0.628 195 A CB -0.240 18.594 19.000 -0.278 0.000 0.816 195 A HN 0.317 nan 8.150 nan 0.000 0.444 196 K N -0.269 120.015 120.400 -0.193 0.000 2.167 196 K HA 0.048 4.360 4.320 -0.013 0.000 0.203 196 K C 1.942 178.526 176.600 -0.027 0.000 1.052 196 K CA 0.977 57.190 56.287 -0.123 0.000 0.956 196 K CB -0.640 31.789 32.500 -0.119 0.000 0.735 196 K HN 0.336 nan 8.250 nan 0.000 0.451 197 V N 0.723 120.661 119.914 0.040 0.000 2.323 197 V HA -0.137 3.975 4.120 -0.013 0.000 0.244 197 V C 2.398 178.476 176.094 -0.026 0.000 1.041 197 V CA 2.110 64.416 62.300 0.010 0.000 1.025 197 V CB -0.940 30.931 31.823 0.081 0.000 0.656 197 V HN 0.374 nan 8.190 nan 0.000 0.451 198 G N -0.029 108.754 108.800 -0.029 0.000 2.469 198 G HA2 -0.307 3.645 3.960 -0.013 0.000 0.219 198 G HA3 -0.307 3.645 3.960 -0.013 0.000 0.219 198 G C 1.590 176.458 174.900 -0.054 0.000 1.150 198 G CA 1.317 46.392 45.100 -0.041 0.000 0.763 198 G HN 0.446 nan 8.290 nan 0.000 0.561 199 L N 0.713 121.898 121.223 -0.063 0.000 2.131 199 L HA -0.002 4.330 4.340 -0.013 0.000 0.210 199 L C 2.904 179.736 176.870 -0.064 0.000 1.092 199 L CA 1.155 55.959 54.840 -0.060 0.000 0.759 199 L CB -0.281 41.743 42.059 -0.060 0.000 0.903 199 L HN 0.095 nan 8.230 nan 0.000 0.435 200 V N -1.381 118.489 119.914 -0.074 0.000 2.295 200 V HA -0.310 3.802 4.120 -0.013 0.000 0.246 200 V C 2.700 178.742 176.094 -0.086 0.000 1.049 200 V CA 1.907 64.155 62.300 -0.087 0.000 1.024 200 V CB -0.811 30.952 31.823 -0.100 0.000 0.648 200 V HN 0.615 nan 8.190 nan 0.000 0.447 201 S N -0.358 115.300 115.700 -0.070 0.000 2.365 201 S HA -0.224 4.239 4.470 -0.013 0.000 0.225 201 S C 1.953 176.500 174.600 -0.088 0.000 1.039 201 S CA 2.074 60.233 58.200 -0.067 0.000 1.033 201 S CB -0.409 62.765 63.200 -0.043 0.000 0.887 201 S HN 0.386 nan 8.310 nan 0.000 0.447 202 L N 1.464 122.644 121.223 -0.072 0.000 2.083 202 L HA -0.038 4.294 4.340 -0.013 0.000 0.209 202 L C 2.419 179.237 176.870 -0.086 0.000 1.083 202 L CA 2.196 56.998 54.840 -0.064 0.000 0.752 202 L CB -1.326 40.709 42.059 -0.039 0.000 0.899 202 L HN 0.324 nan 8.230 nan 0.000 0.433 203 T N -1.003 113.493 114.554 -0.098 0.000 2.821 203 T HA -0.146 4.196 4.350 -0.013 0.000 0.267 203 T C 1.897 176.481 174.700 -0.194 0.000 1.046 203 T CA 1.341 63.374 62.100 -0.110 0.000 1.139 203 T CB -0.043 68.772 68.868 -0.088 0.000 0.871 203 T HN 0.325 nan 8.240 nan 0.000 0.454 204 K N 0.656 120.902 120.400 -0.256 0.000 2.031 204 K HA -0.033 4.280 4.320 -0.013 0.000 0.205 204 K C 2.641 178.781 176.600 -0.767 0.000 1.049 204 K CA 1.374 57.359 56.287 -0.503 0.000 0.939 204 K CB -0.332 31.933 32.500 -0.392 0.000 0.717 204 K HN 0.196 nan 8.250 nan 0.000 0.438 205 T N 1.208 115.521 114.554 -0.401 0.000 2.684 205 T HA -0.129 4.213 4.350 -0.013 0.000 0.267 205 T C 2.002 176.613 174.700 -0.149 0.000 1.036 205 T CA 1.322 63.289 62.100 -0.222 0.000 1.148 205 T CB -0.227 68.598 68.868 -0.072 0.000 0.863 205 T HN -0.057 nan 8.240 nan 0.000 0.436 206 V N 1.516 121.353 119.914 -0.127 0.000 2.515 206 V HA -0.122 3.991 4.120 -0.013 0.000 0.250 206 V C 2.835 178.890 176.094 -0.064 0.000 1.058 206 V CA 1.463 63.729 62.300 -0.057 0.000 1.064 206 V CB -1.148 30.651 31.823 -0.040 0.000 0.675 206 V HN 0.532 nan 8.190 nan 0.000 0.461 207 A N -0.609 122.115 122.820 -0.159 0.000 1.902 207 A HA -0.204 4.108 4.320 -0.013 0.000 0.217 207 A C 2.073 179.686 177.584 0.048 0.000 1.181 207 A CA 1.895 53.870 52.037 -0.103 0.000 0.623 207 A CB -0.646 18.248 19.000 -0.177 0.000 0.818 207 A HN 0.553 nan 8.150 nan 0.000 0.443 208 Y N 0.085 120.386 120.300 0.002 0.000 2.184 208 Y HA -0.074 4.468 4.550 -0.013 0.000 0.290 208 Y C 2.375 178.283 175.900 0.015 0.000 1.129 208 Y CA 0.866 58.967 58.100 0.002 0.000 1.144 208 Y CB -1.099 37.361 38.460 0.000 0.000 0.995 208 Y HN 0.441 nan 8.280 nan 0.000 0.513 209 E N -0.168 120.138 120.200 0.177 0.000 2.150 209 E HA -0.151 4.191 4.350 -0.013 0.000 0.193 209 E C 1.380 178.074 176.600 0.156 0.000 0.985 209 E CA 1.191 57.674 56.400 0.138 0.000 0.814 209 E CB 0.036 29.802 29.700 0.110 0.000 0.752 209 E HN 0.413 nan 8.360 nan 0.000 0.466 210 E N -0.410 119.875 120.200 0.141 0.000 2.498 210 E HA 0.145 4.487 4.350 -0.013 0.000 0.203 210 E C 1.624 178.320 176.600 0.160 0.000 1.013 210 E CA 0.277 56.801 56.400 0.206 0.000 0.927 210 E CB 0.466 30.243 29.700 0.129 0.000 1.012 210 E HN 0.162 nan 8.360 nan 0.000 0.482 211 A N 2.331 125.201 122.820 0.084 0.000 1.903 211 A HA -0.288 4.024 4.320 -0.013 0.000 0.219 211 A C 2.058 179.630 177.584 -0.020 0.000 1.191 211 A CA 2.132 54.188 52.037 0.032 0.000 0.638 211 A CB -0.665 18.358 19.000 0.039 0.000 0.823 211 A HN 0.406 nan 8.150 nan 0.000 0.451 212 E N -2.059 118.082 120.200 -0.099 0.000 2.463 212 E HA -0.173 4.170 4.350 -0.013 0.000 0.201 212 E C 0.690 177.070 176.600 -0.367 0.000 1.045 212 E CA 1.125 57.367 56.400 -0.262 0.000 0.872 212 E CB -0.377 29.091 29.700 -0.387 0.000 0.797 212 E HN 0.791 nan 8.360 nan 0.000 0.538 213 Y N 0.079 120.378 120.300 -0.002 0.000 2.555 213 Y HA 0.356 4.898 4.550 -0.014 0.000 0.259 213 Y C 1.467 177.360 175.900 -0.012 0.000 1.179 213 Y CA -0.030 58.070 58.100 -0.000 0.000 1.230 213 Y CB 1.179 39.640 38.460 0.002 0.000 1.146 213 Y HN 0.187 nan 8.280 nan 0.000 0.526 214 G N 1.021 109.860 108.800 0.065 0.000 2.147 214 G HA2 -0.293 3.659 3.960 -0.013 0.000 0.244 214 G HA3 -0.293 3.659 3.960 -0.013 0.000 0.244 214 G C -0.064 174.758 174.900 -0.129 0.000 1.005 214 G CA 0.063 45.153 45.100 -0.017 0.000 0.713 214 G HN 0.333 nan 8.290 nan 0.000 0.515 215 I N 1.626 122.163 120.570 -0.055 0.000 2.377 215 I HA 0.524 4.686 4.170 -0.013 0.000 0.293 215 I C 0.779 176.839 176.117 -0.095 0.000 0.987 215 I CA -0.246 60.995 61.300 -0.099 0.000 1.185 215 I CB 1.897 39.890 38.000 -0.011 0.000 1.341 215 I HN 0.256 nan 8.210 nan 0.000 0.455 216 T N 2.773 117.242 114.554 -0.142 0.000 2.888 216 T HA 0.851 5.194 4.350 -0.013 0.000 0.284 216 T C -0.567 174.081 174.700 -0.087 0.000 1.017 216 T CA -0.796 61.240 62.100 -0.107 0.000 1.022 216 T CB 2.004 70.792 68.868 -0.134 0.000 1.013 216 T HN 0.664 nan 8.240 nan 0.000 0.465 217 A N 3.009 125.786 122.820 -0.073 0.000 2.356 217 A HA 0.802 5.115 4.320 -0.013 0.000 0.310 217 A C -0.591 176.950 177.584 -0.071 0.000 1.075 217 A CA -0.919 51.077 52.037 -0.068 0.000 0.746 217 A CB 0.970 19.929 19.000 -0.068 0.000 1.221 217 A HN 0.858 nan 8.150 nan 0.000 0.443 218 N N 1.031 119.695 118.700 -0.060 0.000 2.329 218 N HA 0.501 5.233 4.740 -0.013 0.000 0.282 218 N C -1.283 174.203 175.510 -0.041 0.000 1.198 218 N CA -0.491 52.526 53.050 -0.056 0.000 0.790 218 N CB 2.192 40.645 38.487 -0.058 0.000 1.579 218 N HN 0.803 nan 8.380 nan 0.000 0.475 219 M N 1.321 120.892 119.600 -0.049 0.000 2.364 219 M HA 0.483 4.955 4.480 -0.013 0.000 0.334 219 M C -1.590 174.663 176.300 -0.077 0.000 1.107 219 M CA -0.603 54.670 55.300 -0.045 0.000 0.988 219 M CB 1.453 34.021 32.600 -0.053 0.000 1.673 219 M HN 0.151 nan 8.290 nan 0.000 0.441 220 V N 4.257 124.097 119.914 -0.122 0.000 2.459 220 V HA 0.438 4.550 4.120 -0.013 0.000 0.295 220 V C -0.969 175.002 176.094 -0.205 0.000 1.029 220 V CA -0.579 61.599 62.300 -0.202 0.000 0.874 220 V CB 1.648 33.270 31.823 -0.335 0.000 0.985 220 V HN 1.004 nan 8.190 nan 0.000 0.438 221 C N 7.600 126.814 119.300 -0.143 0.000 2.294 221 C HA 0.475 4.927 4.460 -0.013 0.000 0.319 221 C C -2.320 172.636 174.990 -0.057 0.000 1.164 221 C CA -1.398 57.570 59.018 -0.083 0.000 1.497 221 C CB 0.641 28.322 27.740 -0.099 0.000 2.061 221 C HN 0.638 nan 8.230 nan 0.000 0.438 222 P HA 0.307 nan 4.420 nan 0.000 0.278 222 P C 0.349 177.684 177.300 0.058 0.000 1.238 222 P CA 0.561 63.662 63.100 0.002 0.000 0.794 222 P CB 1.086 32.795 31.700 0.015 0.000 0.955 223 G N 1.328 110.152 108.800 0.041 0.000 2.485 223 G HA2 0.076 4.028 3.960 -0.013 0.000 0.260 223 G HA3 0.076 4.028 3.960 -0.013 0.000 0.260 223 G C -0.655 174.289 174.900 0.073 0.000 1.459 223 G CA -0.277 44.856 45.100 0.056 0.000 1.060 223 G HN 0.376 nan 8.290 nan 0.000 0.546 224 D N 0.946 121.388 120.400 0.071 0.000 2.416 224 D HA 0.215 4.847 4.640 -0.013 0.000 0.240 224 D C 0.279 176.614 176.300 0.059 0.000 1.250 224 D CA 0.065 54.112 54.000 0.077 0.000 0.967 224 D CB 0.087 40.940 40.800 0.089 0.000 1.059 224 D HN 0.032 nan 8.370 nan 0.000 0.512 225 I N 4.465 125.069 120.570 0.057 0.000 2.312 225 I HA 0.302 4.464 4.170 -0.013 0.000 0.291 225 I C 0.432 176.581 176.117 0.053 0.000 1.031 225 I CA -0.585 60.745 61.300 0.050 0.000 1.293 225 I CB 0.330 38.360 38.000 0.050 0.000 1.403 225 I HN 0.113 nan 8.210 nan 0.000 0.484 226 I N 3.646 124.244 120.570 0.047 0.000 2.530 226 I HA 0.792 4.954 4.170 -0.013 0.000 0.297 226 I C 1.010 177.147 176.117 0.033 0.000 1.011 226 I CA -0.579 60.749 61.300 0.046 0.000 1.107 226 I CB 1.638 39.665 38.000 0.046 0.000 1.285 226 I HN 0.770 nan 8.210 nan 0.000 0.436 227 G N 3.285 112.100 108.800 0.025 0.000 2.591 227 G HA2 -0.395 3.557 3.960 -0.013 0.000 0.298 227 G HA3 -0.395 3.557 3.960 -0.013 0.000 0.298 227 G C 0.868 175.779 174.900 0.017 0.000 1.195 227 G CA 1.128 46.234 45.100 0.011 0.000 0.989 227 G HN 0.992 nan 8.290 nan 0.000 0.551 228 E N -0.714 119.494 120.200 0.014 0.000 2.268 228 E HA 0.105 4.447 4.350 -0.013 0.000 0.195 228 E C 2.625 179.240 176.600 0.025 0.000 0.995 228 E CA 2.157 58.567 56.400 0.017 0.000 0.836 228 E CB -0.336 29.372 29.700 0.012 0.000 0.763 228 E HN 0.537 nan 8.360 nan 0.000 0.491 229 M N 0.373 119.989 119.600 0.026 0.000 2.358 229 M HA -0.038 4.435 4.480 -0.013 0.000 0.264 229 M C 2.062 178.385 176.300 0.038 0.000 1.064 229 M CA 1.133 56.450 55.300 0.029 0.000 1.093 229 M CB -0.538 32.078 32.600 0.028 0.000 1.401 229 M HN 0.293 nan 8.290 nan 0.000 0.440 230 K N 0.490 120.917 120.400 0.044 0.000 2.103 230 K HA -0.163 4.149 4.320 -0.013 0.000 0.207 230 K C 1.424 178.060 176.600 0.060 0.000 1.048 230 K CA 1.232 57.553 56.287 0.057 0.000 0.930 230 K CB -0.054 32.485 32.500 0.064 0.000 0.716 230 K HN 0.535 nan 8.250 nan 0.000 0.444 231 E N -0.016 120.215 120.200 0.052 0.000 2.474 231 E HA 0.117 4.459 4.350 -0.013 0.000 0.195 231 E C 0.050 176.678 176.600 0.048 0.000 1.039 231 E CA -0.367 56.066 56.400 0.055 0.000 0.881 231 E CB 0.680 30.411 29.700 0.051 0.000 0.970 231 E HN 0.172 nan 8.360 nan 0.000 0.486 232 A N 1.261 124.105 122.820 0.040 0.000 2.332 232 A HA 0.262 4.574 4.320 -0.013 0.000 0.258 232 A C 0.362 177.967 177.584 0.034 0.000 1.087 232 A CA -0.115 51.942 52.037 0.033 0.000 0.802 232 A CB 0.829 19.845 19.000 0.027 0.000 1.042 232 A HN 0.014 nan 8.150 nan 0.000 0.489 233 T N 0.138 114.709 114.554 0.030 0.000 2.902 233 T HA 0.395 4.737 4.350 -0.013 0.000 0.280 233 T C 1.551 176.263 174.700 0.020 0.000 0.992 233 T CA -0.316 61.801 62.100 0.028 0.000 1.015 233 T CB 0.165 69.049 68.868 0.027 0.000 1.044 233 T HN 0.398 nan 8.240 nan 0.000 0.520 234 I N 1.680 122.260 120.570 0.017 0.000 2.226 234 I HA -0.160 4.002 4.170 -0.013 0.000 0.245 234 I C 2.737 178.859 176.117 0.009 0.000 1.100 234 I CA 0.913 62.220 61.300 0.011 0.000 1.374 234 I CB -0.161 37.843 38.000 0.006 0.000 1.057 234 I HN 0.566 nan 8.210 nan 0.000 0.413 235 Q N 1.030 120.836 119.800 0.010 0.000 2.045 235 Q HA -0.258 4.074 4.340 -0.013 0.000 0.206 235 Q C 1.989 177.994 176.000 0.009 0.000 0.991 235 Q CA 1.873 57.681 55.803 0.009 0.000 0.851 235 Q CB -0.290 28.454 28.738 0.009 0.000 0.911 235 Q HN 0.497 nan 8.270 nan 0.000 0.418 236 E N -0.490 119.716 120.200 0.011 0.000 2.049 236 E HA -0.218 4.124 4.350 -0.013 0.000 0.198 236 E C 1.823 178.429 176.600 0.010 0.000 1.007 236 E CA 1.156 57.563 56.400 0.011 0.000 0.809 236 E CB -0.194 29.515 29.700 0.014 0.000 0.749 236 E HN 0.415 nan 8.360 nan 0.000 0.450 237 A N 1.383 124.209 122.820 0.011 0.000 1.940 237 A HA -0.224 4.088 4.320 -0.013 0.000 0.219 237 A C 2.027 179.616 177.584 0.008 0.000 1.176 237 A CA 1.397 53.440 52.037 0.011 0.000 0.631 237 A CB -0.471 18.536 19.000 0.011 0.000 0.814 237 A HN 0.114 nan 8.150 nan 0.000 0.446 238 R N -0.725 119.779 120.500 0.006 0.000 2.189 238 R HA -0.105 4.227 4.340 -0.013 0.000 0.223 238 R C 1.881 178.183 176.300 0.004 0.000 1.092 238 R CA 1.418 57.520 56.100 0.004 0.000 0.989 238 R CB -0.182 30.120 30.300 0.003 0.000 0.876 238 R HN 0.711 nan 8.270 nan 0.000 0.457 239 Q N -0.212 119.591 119.800 0.005 0.000 2.425 239 Q HA 0.162 4.494 4.340 -0.013 0.000 0.204 239 Q C 0.341 176.344 176.000 0.005 0.000 0.933 239 Q CA 0.316 56.121 55.803 0.005 0.000 0.939 239 Q CB 0.469 29.210 28.738 0.005 0.000 1.044 239 Q HN 0.220 nan 8.270 nan 0.000 0.513 250 S N 1.345 117.053 115.700 0.012 0.000 2.562 250 S HA 0.358 4.820 4.470 -0.013 0.000 0.281 250 S C 0.655 175.263 174.600 0.014 0.000 1.333 250 S CA 0.433 58.642 58.200 0.016 0.000 1.052 250 S CB 0.427 63.639 63.200 0.019 0.000 0.884 250 S HN 0.798 nan 8.310 nan 0.000 0.506 251 G N 2.613 111.422 108.800 0.016 0.000 2.614 251 G HA2 0.444 4.397 3.960 -0.013 0.000 0.239 251 G HA3 0.444 4.397 3.960 -0.013 0.000 0.239 251 G C 0.173 175.085 174.900 0.019 0.000 1.240 251 G CA 0.186 45.294 45.100 0.013 0.000 0.842 251 G HN 1.021 nan 8.290 nan 0.000 0.584 252 T N -2.388 112.177 114.554 0.018 0.000 2.864 252 T HA 0.573 4.915 4.350 -0.013 0.000 0.289 252 T C 1.501 176.219 174.700 0.030 0.000 1.082 252 T CA 0.216 62.332 62.100 0.026 0.000 1.009 252 T CB 1.537 70.419 68.868 0.024 0.000 1.234 252 T HN 0.761 nan 8.240 nan 0.000 0.526 253 G N -0.480 108.345 108.800 0.042 0.000 2.432 253 G HA2 -0.145 3.807 3.960 -0.013 0.000 0.219 253 G HA3 -0.145 3.807 3.960 -0.013 0.000 0.219 253 G C 1.134 176.059 174.900 0.043 0.000 1.135 253 G CA 0.874 46.006 45.100 0.053 0.000 0.767 253 G HN 0.886 nan 8.290 nan 0.000 0.550 254 E N 0.354 120.576 120.200 0.036 0.000 2.204 254 E HA -0.118 4.224 4.350 -0.013 0.000 0.194 254 E C 1.704 178.313 176.600 0.016 0.000 0.989 254 E CA 0.715 57.133 56.400 0.030 0.000 0.824 254 E CB -0.045 29.672 29.700 0.029 0.000 0.756 254 E HN 0.362 nan 8.360 nan 0.000 0.477 255 D N 0.681 121.086 120.400 0.007 0.000 2.104 255 D HA -0.182 4.451 4.640 -0.013 0.000 0.194 255 D C 1.969 178.257 176.300 -0.019 0.000 0.994 255 D CA 0.926 54.921 54.000 -0.008 0.000 0.830 255 D CB 0.033 40.827 40.800 -0.011 0.000 0.959 255 D HN 0.262 nan 8.370 nan 0.000 0.452 256 I N 1.477 122.034 120.570 -0.021 0.000 2.252 256 I HA -0.180 3.982 4.170 -0.013 0.000 0.245 256 I C 2.672 178.771 176.117 -0.030 0.000 1.102 256 I CA 0.550 61.816 61.300 -0.055 0.000 1.385 256 I CB -1.491 36.472 38.000 -0.061 0.000 1.064 256 I HN -0.139 nan 8.210 nan 0.000 0.414 257 A N 2.098 124.924 122.820 0.010 0.000 1.883 257 A HA -0.233 4.079 4.320 -0.013 0.000 0.217 257 A C 2.439 180.039 177.584 0.026 0.000 1.186 257 A CA 2.120 54.174 52.037 0.030 0.000 0.624 257 A CB -0.692 18.335 19.000 0.045 0.000 0.822 257 A HN 0.572 nan 8.150 nan 0.000 0.444 258 R N -1.423 119.090 120.500 0.022 0.000 2.148 258 R HA -0.016 4.316 4.340 -0.013 0.000 0.223 258 R C 1.752 178.082 176.300 0.050 0.000 1.088 258 R CA 1.642 57.762 56.100 0.033 0.000 0.985 258 R CB -1.100 29.210 30.300 0.015 0.000 0.880 258 R HN 0.312 nan 8.270 nan 0.000 0.451 259 T N 2.013 116.581 114.554 0.024 0.000 2.737 259 T HA 0.011 4.353 4.350 -0.013 0.000 0.265 259 T C 1.955 176.696 174.700 0.069 0.000 1.038 259 T CA 1.365 63.494 62.100 0.049 0.000 1.144 259 T CB -0.144 68.716 68.868 -0.013 0.000 0.866 259 T HN 0.137 nan 8.240 nan 0.000 0.434 260 I N 1.193 121.763 120.570 -0.000 0.000 2.208 260 I HA -0.202 3.960 4.170 -0.013 0.000 0.245 260 I C 2.799 178.873 176.117 -0.071 0.000 1.097 260 I CA 1.125 62.400 61.300 -0.041 0.000 1.363 260 I CB -0.385 37.596 38.000 -0.032 0.000 1.051 260 I HN 0.267 nan 8.210 nan 0.000 0.413 261 S N 0.772 116.468 115.700 -0.007 0.000 2.368 261 S HA -0.241 4.221 4.470 -0.013 0.000 0.225 261 S C 2.090 176.706 174.600 0.028 0.000 1.030 261 S CA 1.332 59.537 58.200 0.008 0.000 0.999 261 S CB -0.465 62.783 63.200 0.080 0.000 0.844 261 S HN 0.465 nan 8.310 nan 0.000 0.459 262 F N 2.076 121.993 119.950 -0.054 0.000 2.134 262 F HA 0.082 4.596 4.527 -0.021 0.000 0.299 262 F C 1.775 177.536 175.800 -0.065 0.000 1.097 262 F CA 1.410 59.385 58.000 -0.042 0.000 1.264 262 F CB -0.427 38.553 39.000 -0.034 0.000 1.001 262 F HN 0.196 nan 8.300 nan 0.000 0.479 263 L N -0.719 120.375 121.223 -0.216 0.000 2.191 263 L HA -0.252 4.080 4.340 -0.013 0.000 0.212 263 L C 2.328 178.995 176.870 -0.339 0.000 1.103 263 L CA 0.897 55.545 54.840 -0.320 0.000 0.769 263 L CB -0.883 41.086 42.059 -0.151 0.000 0.908 263 L HN 0.283 nan 8.230 nan 0.000 0.438 264 C N -0.492 118.583 119.300 -0.375 0.000 2.539 264 C HA 0.023 4.475 4.460 -0.013 0.000 0.268 264 C C 1.315 176.137 174.990 -0.281 0.000 1.395 264 C CA -0.603 58.065 59.018 -0.582 0.000 1.757 264 C CB -0.919 26.079 27.740 -1.236 0.000 1.851 264 C HN 0.393 nan 8.230 nan 0.000 0.545 265 E N 1.484 121.585 120.200 -0.165 0.000 2.418 265 E HA -0.044 4.298 4.350 -0.013 0.000 0.261 265 E C 0.377 177.023 176.600 0.077 0.000 1.070 265 E CA -0.070 56.331 56.400 0.002 0.000 0.931 265 E CB 0.428 30.103 29.700 -0.042 0.000 0.954 265 E HN 0.296 nan 8.360 nan 0.000 0.439 266 D N 1.469 121.973 120.400 0.172 0.000 2.182 266 D HA -0.141 4.492 4.640 -0.013 0.000 0.201 266 D C 0.511 176.881 176.300 0.116 0.000 0.986 266 D CA 1.281 55.419 54.000 0.229 0.000 0.847 266 D CB -0.004 40.901 40.800 0.175 0.000 0.942 266 D HN 0.333 nan 8.370 nan 0.000 0.467 267 D N -0.702 119.720 120.400 0.037 0.000 2.325 267 D HA 0.075 4.707 4.640 -0.013 0.000 0.225 267 D C 0.411 176.666 176.300 -0.075 0.000 1.096 267 D CA 0.163 54.163 54.000 0.001 0.000 0.844 267 D CB 0.179 40.990 40.800 0.018 0.000 0.925 267 D HN -0.089 nan 8.370 nan 0.000 0.513 268 S N 0.970 116.579 115.700 -0.151 0.000 2.618 268 S HA -0.038 4.424 4.470 -0.013 0.000 0.242 268 S C 1.319 175.821 174.600 -0.162 0.000 0.972 268 S CA -0.384 57.666 58.200 -0.249 0.000 1.004 268 S CB 0.154 63.074 63.200 -0.468 0.000 0.778 268 S HN 0.330 nan 8.310 nan 0.000 0.459 269 D N 1.365 121.707 120.400 -0.097 0.000 2.263 269 D HA -0.122 4.510 4.640 -0.013 0.000 0.208 269 D C 1.373 177.631 176.300 -0.070 0.000 0.971 269 D CA 0.813 54.760 54.000 -0.089 0.000 0.867 269 D CB -0.079 40.693 40.800 -0.047 0.000 0.929 269 D HN 0.318 nan 8.370 nan 0.000 0.492 270 M N 0.386 119.954 119.600 -0.054 0.000 2.541 270 M HA 0.194 4.666 4.480 -0.013 0.000 0.252 270 M C 0.835 177.117 176.300 -0.029 0.000 1.125 270 M CA 0.093 55.374 55.300 -0.031 0.000 1.091 270 M CB 0.111 32.703 32.600 -0.014 0.000 1.420 270 M HN -0.032 nan 8.290 nan 0.000 0.486 271 I N 0.716 121.252 120.570 -0.056 0.000 2.322 271 I HA 0.137 4.300 4.170 -0.013 0.000 0.292 271 I C 0.237 176.323 176.117 -0.052 0.000 1.060 271 I CA 0.064 61.338 61.300 -0.045 0.000 1.309 271 I CB 0.390 38.352 38.000 -0.065 0.000 1.415 271 I HN -0.023 nan 8.210 nan 0.000 0.492 272 T N 3.508 118.049 114.554 -0.021 0.000 2.942 272 T HA 0.504 4.846 4.350 -0.013 0.000 0.327 272 T C 0.360 175.058 174.700 -0.004 0.000 1.360 272 T CA 0.287 62.373 62.100 -0.024 0.000 1.055 272 T CB 1.523 70.379 68.868 -0.020 0.000 1.261 272 T HN 0.914 nan 8.240 nan 0.000 0.485 273 G N 2.396 111.169 108.800 -0.045 0.000 2.179 273 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.257 273 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.257 273 G C 0.228 175.103 174.900 -0.041 0.000 1.010 273 G CA 1.004 46.058 45.100 -0.077 0.000 0.736 273 G HN 1.408 nan 8.290 nan 0.000 0.513 274 T N -1.999 112.535 114.554 -0.033 0.000 2.929 274 T HA 0.750 5.092 4.350 -0.013 0.000 0.284 274 T C -0.146 174.528 174.700 -0.043 0.000 1.014 274 T CA -0.951 61.133 62.100 -0.025 0.000 1.051 274 T CB 2.124 70.988 68.868 -0.007 0.000 1.028 274 T HN 0.462 nan 8.240 nan 0.000 0.485 275 I N 2.221 122.763 120.570 -0.047 0.000 2.382 275 I HA 0.438 4.600 4.170 -0.013 0.000 0.286 275 I C -0.387 175.695 176.117 -0.058 0.000 1.002 275 I CA -0.588 60.672 61.300 -0.065 0.000 1.135 275 I CB 1.444 39.391 38.000 -0.087 0.000 1.288 275 I HN 0.632 nan 8.210 nan 0.000 0.448 276 I N 6.177 126.711 120.570 -0.060 0.000 2.354 276 I HA 0.276 4.438 4.170 -0.013 0.000 0.286 276 I C -0.023 176.052 176.117 -0.070 0.000 1.007 276 I CA -0.570 60.699 61.300 -0.052 0.000 1.167 276 I CB 0.743 38.724 38.000 -0.030 0.000 1.320 276 I HN 0.496 nan 8.210 nan 0.000 0.458 277 E N 6.242 126.404 120.200 -0.063 0.000 2.259 277 E HA 0.235 4.578 4.350 -0.013 0.000 0.281 277 E C -0.617 175.951 176.600 -0.053 0.000 1.037 277 E CA -0.317 56.046 56.400 -0.062 0.000 0.854 277 E CB 2.213 31.879 29.700 -0.056 0.000 1.051 277 E HN 0.301 nan 8.360 nan 0.000 0.409 278 V N 3.047 122.930 119.914 -0.053 0.000 2.326 278 V HA 0.046 4.158 4.120 -0.013 0.000 0.254 278 V C 1.058 177.137 176.094 -0.026 0.000 1.022 278 V CA -0.158 62.115 62.300 -0.044 0.000 1.074 278 V CB 0.229 32.018 31.823 -0.057 0.000 1.305 278 V HN 0.819 nan 8.190 nan 0.000 0.506 279 T N -2.467 112.075 114.554 -0.019 0.000 2.971 279 T HA 0.255 4.597 4.350 -0.013 0.000 0.252 279 T C 1.513 176.212 174.700 -0.001 0.000 1.022 279 T CA 0.758 62.856 62.100 -0.004 0.000 0.980 279 T CB 0.531 69.398 68.868 -0.002 0.000 1.044 279 T HN 1.255 nan 8.240 nan 0.000 0.501 280 G N 1.862 110.656 108.800 -0.009 0.000 2.273 280 G HA2 0.117 4.069 3.960 -0.013 0.000 0.280 280 G HA3 0.117 4.069 3.960 -0.013 0.000 0.280 280 G C 0.752 175.650 174.900 -0.004 0.000 1.047 280 G CA 0.460 45.555 45.100 -0.008 0.000 0.869 280 G HN 1.810 nan 8.290 nan 0.000 0.502 281 A N -3.263 119.553 122.820 -0.006 0.000 2.832 281 A HA -0.008 4.304 4.320 -0.013 0.000 0.280 281 A C 1.053 178.640 177.584 0.005 0.000 1.464 281 A CA 1.586 53.621 52.037 -0.003 0.000 0.804 281 A CB -1.666 17.330 19.000 -0.006 0.000 1.020 281 A HN 2.201 nan 8.150 nan 0.000 0.563 282 V N 1.207 121.127 119.914 0.011 0.000 2.370 282 V HA 0.423 4.535 4.120 -0.013 0.000 0.283 282 V C 0.328 176.438 176.094 0.027 0.000 1.023 282 V CA -0.224 62.088 62.300 0.021 0.000 0.857 282 V CB 1.449 33.287 31.823 0.026 0.000 0.985 282 V HN 0.535 nan 8.190 nan 0.000 0.443 283 D N 4.929 125.350 120.400 0.035 0.000 2.417 283 D HA 0.088 4.720 4.640 -0.013 0.000 0.250 283 D C 0.487 176.816 176.300 0.047 0.000 1.166 283 D CA 0.098 54.130 54.000 0.054 0.000 0.881 283 D CB 2.057 42.905 40.800 0.079 0.000 1.164 283 D HN 0.365 nan 8.370 nan 0.000 0.467 284 V N 4.914 124.832 119.914 0.007 0.000 2.806 284 V HA -0.064 4.048 4.120 -0.013 0.000 0.239 284 V C 1.959 177.988 176.094 -0.109 0.000 1.113 284 V CA 0.600 62.891 62.300 -0.014 0.000 1.137 284 V CB -0.218 31.589 31.823 -0.027 0.000 0.865 284 V HN 0.752 nan 8.190 nan 0.000 0.482 285 I N -1.685 118.653 120.570 -0.386 0.000 3.684 285 I HA 0.254 4.416 4.170 -0.013 0.000 0.304 285 I C 0.876 176.656 176.117 -0.561 0.000 1.278 285 I CA 0.394 61.168 61.300 -0.877 0.000 1.272 285 I CB -0.400 36.725 38.000 -1.457 0.000 1.029 285 I HN 0.301 nan 8.210 nan 0.000 0.458 286 H N 0.000 119.032 119.070 -0.064 0.000 2.539 286 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 286 H CA 0.000 56.055 56.048 0.012 0.000 1.023 286 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 286 H HN 0.000 nan 8.280 nan 0.000 0.496