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 2fug_1_Y DATA FIRST_RESID 26 DATA SEQUENCE YPDAPVALKP RFHGRHVLTR HPNGLEKCIG CSLCAAACPA YAIYVEPAEN DATA SEQUENCE DPENPVSAGE RYAKVYEINM LRCIFCGLCE EACPTGAIVL GYDFEMADYE DATA SEQUENCE YSDLVYGKED MLVDVVGTKP QRREAKRTGK PVKVGYVVPY VRPELEGFKA DATA SEQUENCE PTEG 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.913 175.900 0.022 0.000 1.272 26 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 26 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 27 P HA 0.215 nan 4.420 nan 0.000 0.267 27 P C 0.596 177.957 177.300 0.101 0.000 1.289 27 P CA 0.534 63.704 63.100 0.117 0.000 0.866 27 P CB 0.816 32.561 31.700 0.076 0.000 1.309 28 D N -0.300 120.181 120.400 0.136 0.000 2.379 28 D HA 0.125 4.765 4.640 0.000 0.000 0.218 28 D C 0.682 177.035 176.300 0.089 0.000 1.006 28 D CA 0.319 54.380 54.000 0.101 0.000 0.893 28 D CB 0.390 41.254 40.800 0.107 0.000 1.019 28 D HN 0.027 nan 8.370 nan 0.000 0.503 29 A N 3.227 126.124 122.820 0.129 0.000 2.280 29 A HA 0.421 4.741 4.320 0.000 0.000 0.320 29 A C -2.247 175.319 177.584 -0.030 0.000 1.366 29 A CA -1.210 50.819 52.037 -0.013 0.000 0.938 29 A CB 0.318 19.179 19.000 -0.231 0.000 1.157 29 A HN -0.115 nan 8.150 nan 0.000 0.536 30 P HA -0.013 nan 4.420 nan 0.000 0.264 30 P C -0.057 177.248 177.300 0.008 0.000 1.173 30 P CA 0.289 63.387 63.100 -0.004 0.000 0.761 30 P CB 0.428 32.105 31.700 -0.038 0.000 0.794 31 V N 2.409 122.380 119.914 0.095 0.000 2.614 31 V HA 0.296 4.416 4.120 0.000 0.000 0.291 31 V C 0.991 177.114 176.094 0.049 0.000 1.049 31 V CA -0.031 62.312 62.300 0.072 0.000 1.038 31 V CB 0.779 32.681 31.823 0.132 0.000 0.980 31 V HN 0.753 nan 8.190 nan 0.000 0.481 32 A N 6.656 129.453 122.820 -0.039 0.000 2.412 32 A HA 0.726 5.046 4.320 0.000 0.000 0.334 32 A C -0.624 176.888 177.584 -0.121 0.000 1.419 32 A CA -0.500 51.498 52.037 -0.066 0.000 0.930 32 A CB -0.227 18.723 19.000 -0.083 0.000 1.149 32 A HN 0.714 nan 8.150 nan 0.000 0.515 33 L N 0.431 121.563 121.223 -0.152 0.000 2.344 33 L HA 0.669 5.009 4.340 0.000 0.000 0.272 33 L C 0.093 176.844 176.870 -0.199 0.000 1.035 33 L CA -1.266 53.428 54.840 -0.243 0.000 0.807 33 L CB 0.103 41.897 42.059 -0.442 0.000 1.237 33 L HN 0.222 nan 8.230 nan 0.000 0.442 34 K N 1.648 121.966 120.400 -0.138 0.000 2.295 34 K HA 0.360 4.680 4.320 0.000 0.000 0.270 34 K C -2.315 174.258 176.600 -0.045 0.000 1.011 34 K CA -1.773 54.452 56.287 -0.102 0.000 0.953 34 K CB 0.045 32.521 32.500 -0.039 0.000 0.956 34 K HN 0.552 nan 8.250 nan 0.000 0.477 35 P HA 0.122 nan 4.420 nan 0.000 0.270 35 P C -0.128 177.338 177.300 0.276 0.000 1.223 35 P CA -0.012 63.139 63.100 0.086 0.000 0.785 35 P CB 0.665 32.380 31.700 0.024 0.000 0.923 36 R N -1.832 118.931 120.500 0.438 0.000 3.584 36 R HA -0.166 4.174 4.340 0.000 0.000 0.488 36 R C -0.027 176.475 176.300 0.337 0.000 0.869 36 R CA 0.087 56.357 56.100 0.283 0.000 1.325 36 R CB -2.299 28.125 30.300 0.207 0.000 2.015 36 R HN 0.455 nan 8.270 nan 0.000 0.489 37 F N 2.238 122.376 119.950 0.313 0.000 2.495 37 F HA 0.268 4.795 4.527 0.000 0.000 0.365 37 F C 0.424 176.394 175.800 0.282 0.000 1.090 37 F CA -0.424 57.731 58.000 0.258 0.000 1.235 37 F CB 0.392 39.509 39.000 0.195 0.000 1.119 37 F HN 0.029 nan 8.300 nan 0.000 0.562 38 H N 4.910 123.427 119.070 -0.921 0.000 3.232 38 H HA 0.388 4.944 4.556 0.000 0.000 0.254 38 H C 0.619 175.297 175.328 -1.083 0.000 1.213 38 H CA 0.166 55.745 56.048 -0.781 0.000 1.503 38 H CB -0.184 29.352 29.762 -0.377 0.000 1.563 38 H HN 0.785 nan 8.280 nan 0.000 0.490 39 G N 1.690 110.147 108.800 -0.572 0.000 3.042 39 G HA2 0.335 4.295 3.960 0.000 0.000 0.278 39 G HA3 0.335 4.295 3.960 0.000 0.000 0.278 39 G C -0.613 174.250 174.900 -0.061 0.000 1.371 39 G CA -1.280 43.707 45.100 -0.189 0.000 1.009 39 G HN 0.598 nan 8.290 nan 0.000 0.523 40 R N 0.150 120.727 120.500 0.128 0.000 2.474 40 R HA -0.080 4.260 4.340 0.000 0.000 0.290 40 R C -0.322 175.943 176.300 -0.057 0.000 0.918 40 R CA 0.025 56.193 56.100 0.115 0.000 1.130 40 R CB -0.269 30.122 30.300 0.152 0.000 0.881 40 R HN 0.622 nan 8.270 nan 0.000 0.416 41 H N 1.658 120.608 119.070 -0.200 0.000 2.972 41 H HA 0.126 4.682 4.556 0.000 0.000 0.343 41 H C 0.064 175.306 175.328 -0.144 0.000 1.054 41 H CA 0.374 56.302 56.048 -0.200 0.000 1.412 41 H CB 0.664 30.332 29.762 -0.157 0.000 1.385 41 H HN 0.459 nan 8.280 nan 0.000 0.600 42 V N 1.556 121.411 119.914 -0.099 0.000 2.686 42 V HA 0.451 4.571 4.120 0.000 0.000 0.306 42 V C -0.763 175.282 176.094 -0.083 0.000 1.065 42 V CA -1.071 61.162 62.300 -0.111 0.000 0.894 42 V CB 1.793 33.412 31.823 -0.339 0.000 1.004 42 V HN 0.570 nan 8.190 nan 0.000 0.424 43 L N 4.756 125.960 121.223 -0.033 0.000 2.275 43 L HA 0.641 4.981 4.340 0.000 0.000 0.288 43 L C 0.817 177.640 176.870 -0.079 0.000 1.046 43 L CA -0.249 54.541 54.840 -0.082 0.000 0.805 43 L CB 1.773 43.778 42.059 -0.091 0.000 1.193 43 L HN 0.975 nan 8.230 nan 0.000 0.426 44 T N 0.823 115.309 114.554 -0.114 0.000 2.927 44 T HA 0.661 5.011 4.350 0.000 0.000 0.281 44 T C -0.030 174.576 174.700 -0.157 0.000 0.998 44 T CA -0.935 61.102 62.100 -0.105 0.000 1.019 44 T CB 1.937 70.742 68.868 -0.105 0.000 1.061 44 T HN 0.525 nan 8.240 nan 0.000 0.518 45 R N -0.421 119.998 120.500 -0.135 0.000 2.854 45 R HA 0.510 4.850 4.340 0.000 0.000 0.271 45 R C -0.548 175.657 176.300 -0.158 0.000 0.994 45 R CA -0.911 55.079 56.100 -0.183 0.000 0.945 45 R CB 1.379 31.636 30.300 -0.073 0.000 1.194 45 R HN 0.743 nan 8.270 nan 0.000 0.476 46 H N 0.372 119.438 119.070 -0.007 0.000 2.509 46 H HA 0.118 4.674 4.556 0.000 0.000 0.359 46 H C -1.519 173.809 175.328 0.000 0.000 1.253 46 H CA -1.799 54.246 56.048 -0.004 0.000 1.373 46 H CB 0.830 30.587 29.762 -0.008 0.000 1.555 46 H HN 0.339 nan 8.280 nan 0.000 0.586 47 P HA -0.127 nan 4.420 nan 0.000 0.218 47 P C 0.478 177.815 177.300 0.061 0.000 1.148 47 P CA 1.192 64.337 63.100 0.074 0.000 0.822 47 P CB 0.207 31.939 31.700 0.053 0.000 0.784 48 N N -1.236 117.509 118.700 0.074 0.000 2.348 48 N HA -0.042 4.698 4.740 0.000 0.000 0.185 48 N C 1.382 176.920 175.510 0.046 0.000 1.019 48 N CA 1.728 54.807 53.050 0.049 0.000 0.880 48 N CB -0.640 37.872 38.487 0.042 0.000 0.965 48 N HN 0.203 nan 8.380 nan 0.000 0.437 49 G N -2.234 106.601 108.800 0.058 0.000 2.184 49 G HA2 -0.185 3.775 3.960 0.000 0.000 0.206 49 G HA3 -0.185 3.775 3.960 0.000 0.000 0.206 49 G C -0.295 174.616 174.900 0.018 0.000 0.995 49 G CA -0.417 44.700 45.100 0.029 0.000 0.651 49 G HN 0.075 nan 8.290 nan 0.000 0.511 50 L N 1.167 122.423 121.223 0.054 0.000 2.418 50 L HA 0.458 4.798 4.340 0.000 0.000 0.265 50 L C 0.863 177.705 176.870 -0.048 0.000 1.143 50 L CA -0.197 54.666 54.840 0.038 0.000 0.809 50 L CB 0.447 42.588 42.059 0.137 0.000 1.124 50 L HN 0.254 nan 8.230 nan 0.000 0.456 51 E N 1.506 121.660 120.200 -0.077 0.000 2.316 51 E HA 0.046 4.396 4.350 0.000 0.000 0.275 51 E C 0.522 176.997 176.600 -0.208 0.000 1.029 51 E CA -0.222 56.096 56.400 -0.136 0.000 0.871 51 E CB 1.159 30.802 29.700 -0.094 0.000 1.022 51 E HN 0.398 nan 8.360 nan 0.000 0.418 52 K N 1.123 121.291 120.400 -0.386 0.000 2.097 52 K HA -0.106 4.214 4.320 0.000 0.000 0.206 52 K C 1.051 177.566 176.600 -0.142 0.000 1.049 52 K CA 0.495 56.511 56.287 -0.453 0.000 0.933 52 K CB -0.103 32.133 32.500 -0.440 0.000 0.717 52 K HN 0.461 nan 8.250 nan 0.000 0.442 53 C N 2.694 121.907 119.300 -0.145 0.000 2.633 53 C HA 0.106 4.566 4.460 0.000 0.000 0.415 53 C C 1.112 176.083 174.990 -0.032 0.000 1.393 53 C CA -0.649 58.301 59.018 -0.114 0.000 1.700 53 C CB -1.152 26.465 27.740 -0.206 0.000 2.541 53 C HN 0.422 nan 8.230 nan 0.000 0.603 54 I N 4.363 124.925 120.570 -0.013 0.000 3.376 54 I HA 0.379 4.549 4.170 0.000 0.000 0.347 54 I C 1.233 177.356 176.117 0.010 0.000 1.453 54 I CA 0.039 61.356 61.300 0.028 0.000 1.044 54 I CB -0.669 37.350 38.000 0.031 0.000 1.668 54 I HN 0.851 nan 8.210 nan 0.000 0.490 55 G N 3.047 111.847 108.800 -0.000 0.000 2.441 55 G HA2 -0.327 3.633 3.960 0.000 0.000 0.298 55 G HA3 -0.327 3.633 3.960 0.000 0.000 0.298 55 G C 0.291 175.181 174.900 -0.016 0.000 0.949 55 G CA 0.457 45.550 45.100 -0.012 0.000 1.072 55 G HN 0.971 nan 8.290 nan 0.000 0.512 56 C N -0.567 118.725 119.300 -0.013 0.000 2.251 56 C HA 0.787 5.247 4.460 0.000 0.000 0.323 56 C C 1.462 176.452 174.990 -0.000 0.000 1.241 56 C CA -0.168 58.843 59.018 -0.012 0.000 1.601 56 C CB 1.131 28.864 27.740 -0.012 0.000 2.251 56 C HN 0.576 nan 8.230 nan 0.000 0.488 57 S N 2.568 118.264 115.700 -0.007 0.000 3.077 57 S HA 0.031 4.501 4.470 0.000 0.000 0.244 57 S C 1.332 175.935 174.600 0.004 0.000 1.013 57 S CA 0.057 58.255 58.200 -0.002 0.000 1.121 57 S CB -0.910 62.261 63.200 -0.049 0.000 0.847 57 S HN 0.775 nan 8.310 nan 0.000 0.514 58 L N 1.188 122.417 121.223 0.010 0.000 1.973 58 L HA -0.099 4.241 4.340 0.000 0.000 0.208 58 L C 2.904 179.787 176.870 0.021 0.000 1.073 58 L CA 1.803 56.648 54.840 0.009 0.000 0.746 58 L CB -1.633 40.428 42.059 0.002 0.000 0.891 58 L HN 0.690 nan 8.230 nan 0.000 0.433 59 C N -0.745 118.575 119.300 0.033 0.000 2.353 59 C HA -0.316 4.144 4.460 0.000 0.000 0.272 59 C C 2.879 177.894 174.990 0.042 0.000 1.165 59 C CA 0.417 59.462 59.018 0.044 0.000 1.786 59 C CB -1.875 25.922 27.740 0.094 0.000 2.071 59 C HN 0.558 nan 8.230 nan 0.000 0.451 60 A N 1.698 124.551 122.820 0.054 0.000 1.917 60 A HA 0.093 4.413 4.320 0.000 0.000 0.219 60 A C 2.595 180.204 177.584 0.042 0.000 1.182 60 A CA 3.280 55.335 52.037 0.030 0.000 0.633 60 A CB -1.303 17.697 19.000 -0.000 0.000 0.819 60 A HN 1.177 nan 8.150 nan 0.000 0.448 61 A N -0.315 122.525 122.820 0.033 0.000 1.877 61 A HA 0.177 4.497 4.320 0.000 0.000 0.216 61 A C 2.479 180.094 177.584 0.051 0.000 1.186 61 A CA 2.082 54.147 52.037 0.047 0.000 0.620 61 A CB -1.025 17.989 19.000 0.024 0.000 0.822 61 A HN 1.170 nan 8.150 nan 0.000 0.443 62 A N -1.405 121.428 122.820 0.022 0.000 2.121 62 A HA 0.005 4.325 4.320 0.000 0.000 0.218 62 A C 1.406 178.974 177.584 -0.027 0.000 1.154 62 A CA 0.767 52.805 52.037 0.002 0.000 0.679 62 A CB -1.292 17.705 19.000 -0.006 0.000 0.795 62 A HN 0.664 nan 8.150 nan 0.000 0.458 63 C N 1.974 121.256 119.300 -0.029 0.000 2.590 63 C HA 0.222 4.682 4.460 0.000 0.000 0.411 63 C C -0.143 174.708 174.990 -0.232 0.000 1.420 63 C CA -0.648 58.316 59.018 -0.091 0.000 1.643 63 C CB 0.246 27.949 27.740 -0.062 0.000 2.528 63 C HN 0.503 nan 8.230 nan 0.000 0.606 64 P HA 0.072 nan 4.420 nan 0.000 0.235 64 P C 0.581 177.521 177.300 -0.600 0.000 1.177 64 P CA 1.225 64.095 63.100 -0.384 0.000 0.785 64 P CB 0.208 31.796 31.700 -0.188 0.000 0.885 65 A N -1.587 120.954 122.820 -0.465 0.000 2.390 65 A HA 0.232 4.552 4.320 0.000 0.000 0.232 65 A C -0.191 177.248 177.584 -0.241 0.000 1.233 65 A CA -0.362 51.478 52.037 -0.330 0.000 0.907 65 A CB -0.650 18.280 19.000 -0.116 0.000 0.967 65 A HN -0.047 nan 8.150 nan 0.000 0.512 66 Y N -2.475 117.826 120.300 0.000 0.000 3.305 66 Y HA -0.268 4.282 4.550 0.000 0.000 0.209 66 Y C 1.294 177.193 175.900 -0.002 0.000 1.354 66 Y CA 0.017 58.116 58.100 -0.001 0.000 1.392 66 Y CB -2.301 36.166 38.460 0.011 0.000 1.446 66 Y HN 0.410 nan 8.280 nan 0.000 0.553 67 A N -0.498 122.347 122.820 0.041 0.000 2.307 67 A HA 0.546 4.866 4.320 0.000 0.000 0.218 67 A C 0.633 178.186 177.584 -0.052 0.000 1.228 67 A CA 0.229 52.263 52.037 -0.005 0.000 0.857 67 A CB 0.233 19.193 19.000 -0.067 0.000 0.897 67 A HN 0.401 nan 8.150 nan 0.000 0.495 68 I N -1.022 119.534 120.570 -0.022 0.000 2.545 68 I HA 0.363 4.533 4.170 0.000 0.000 0.292 68 I C -1.254 174.855 176.117 -0.014 0.000 1.040 68 I CA -0.829 60.418 61.300 -0.088 0.000 1.068 68 I CB 1.988 39.914 38.000 -0.123 0.000 1.251 68 I HN 0.203 nan 8.210 nan 0.000 0.424 69 Y N 5.919 126.134 120.300 -0.141 0.000 2.376 69 Y HA 0.698 5.248 4.550 0.000 0.000 0.340 69 Y C -1.195 174.656 175.900 -0.082 0.000 0.965 69 Y CA -0.617 57.435 58.100 -0.080 0.000 1.078 69 Y CB 1.697 40.116 38.460 -0.068 0.000 1.193 69 Y HN 0.231 nan 8.280 nan 0.000 0.452 70 V N 5.672 125.433 119.914 -0.254 0.000 2.638 70 V HA 0.402 4.522 4.120 0.000 0.000 0.306 70 V C -1.038 175.028 176.094 -0.046 0.000 1.052 70 V CA -0.996 61.297 62.300 -0.012 0.000 0.885 70 V CB 1.958 33.822 31.823 0.070 0.000 0.999 70 V HN 0.740 nan 8.190 nan 0.000 0.424 71 E N 6.069 126.324 120.200 0.091 0.000 2.176 71 E HA 0.517 4.867 4.350 0.000 0.000 0.267 71 E C -2.714 173.887 176.600 0.002 0.000 0.893 71 E CA -1.712 54.724 56.400 0.059 0.000 0.761 71 E CB 3.157 32.934 29.700 0.128 0.000 1.133 71 E HN 0.456 nan 8.360 nan 0.000 0.409 72 P HA 0.502 nan 4.420 nan 0.000 0.289 72 P C -1.500 175.658 177.300 -0.237 0.000 1.293 72 P CA -0.518 62.496 63.100 -0.144 0.000 0.897 72 P CB 1.954 33.590 31.700 -0.106 0.000 1.166 73 A N 0.599 123.132 122.820 -0.478 0.000 2.532 73 A HA 0.535 4.855 4.320 0.000 0.000 0.290 73 A C -0.873 176.418 177.584 -0.489 0.000 1.143 73 A CA -0.715 51.008 52.037 -0.523 0.000 0.728 73 A CB 1.060 19.619 19.000 -0.736 0.000 1.317 73 A HN 0.535 nan 8.150 nan 0.000 0.414 74 E N 1.145 121.211 120.200 -0.224 0.000 2.167 74 E HA 0.172 4.522 4.350 0.000 0.000 0.284 74 E C -0.591 176.087 176.600 0.130 0.000 1.016 74 E CA -0.592 55.778 56.400 -0.051 0.000 0.817 74 E CB 0.444 30.139 29.700 -0.009 0.000 1.080 74 E HN 0.577 nan 8.360 nan 0.000 0.397 75 N N 3.353 122.193 118.700 0.234 0.000 2.412 75 N HA -0.085 4.655 4.740 0.000 0.000 0.258 75 N C -0.672 174.942 175.510 0.173 0.000 1.236 75 N CA 0.435 53.682 53.050 0.329 0.000 0.882 75 N CB 0.580 39.197 38.487 0.217 0.000 1.066 75 N HN 0.542 nan 8.380 nan 0.000 0.465 76 D N 3.725 124.211 120.400 0.143 0.000 2.338 76 D HA 0.099 4.739 4.640 0.000 0.000 0.255 76 D C -1.481 174.847 176.300 0.047 0.000 1.237 76 D CA -1.725 52.323 54.000 0.079 0.000 0.883 76 D CB 1.015 41.850 40.800 0.058 0.000 1.087 76 D HN 0.241 nan 8.370 nan 0.000 0.485 77 P HA -0.205 nan 4.420 nan 0.000 0.222 77 P C -0.102 177.209 177.300 0.018 0.000 1.157 77 P CA 1.392 64.509 63.100 0.028 0.000 0.905 77 P CB 0.299 32.013 31.700 0.023 0.000 0.792 78 E N -1.462 118.747 120.200 0.015 0.000 2.191 78 E HA 0.324 4.674 4.350 0.000 0.000 0.278 78 E C -0.138 176.463 176.600 0.001 0.000 0.972 78 E CA -0.684 55.720 56.400 0.007 0.000 0.804 78 E CB -0.009 29.695 29.700 0.007 0.000 1.110 78 E HN -0.063 nan 8.360 nan 0.000 0.394 79 N N 2.705 121.400 118.700 -0.007 0.000 2.648 79 N HA -0.115 4.625 4.740 0.000 0.000 0.265 79 N C -2.602 172.885 175.510 -0.038 0.000 1.100 79 N CA 0.400 53.437 53.050 -0.021 0.000 0.715 79 N CB -0.342 38.134 38.487 -0.019 0.000 0.881 79 N HN 0.299 nan 8.380 nan 0.000 0.548 80 P HA 0.148 nan 4.420 nan 0.000 0.275 80 P C 0.377 177.601 177.300 -0.126 0.000 1.266 80 P CA -0.521 62.546 63.100 -0.055 0.000 0.793 80 P CB 1.164 32.854 31.700 -0.017 0.000 1.074 81 V N -0.686 119.110 119.914 -0.196 0.000 2.870 81 V HA 0.049 4.169 4.120 0.000 0.000 0.232 81 V C 1.318 177.336 176.094 -0.127 0.000 1.161 81 V CA 1.430 63.554 62.300 -0.293 0.000 1.204 81 V CB -0.202 31.147 31.823 -0.789 0.000 1.003 81 V HN 0.778 nan 8.190 nan 0.000 0.499 82 S N -0.396 115.279 115.700 -0.041 0.000 2.739 82 S HA 0.750 5.220 4.470 0.000 0.000 0.306 82 S C 0.885 175.524 174.600 0.065 0.000 1.115 82 S CA 0.073 58.298 58.200 0.041 0.000 0.985 82 S CB 1.817 65.073 63.200 0.093 0.000 1.133 82 S HN 0.404 nan 8.310 nan 0.000 0.541 83 A N 1.524 124.398 122.820 0.091 0.000 1.835 83 A HA 0.330 4.650 4.320 0.000 0.000 0.215 83 A C 1.570 179.186 177.584 0.054 0.000 1.199 83 A CA 1.295 53.373 52.037 0.069 0.000 0.615 83 A CB -1.814 17.228 19.000 0.070 0.000 0.838 83 A HN 1.241 nan 8.150 nan 0.000 0.444 84 G N -0.643 108.192 108.800 0.058 0.000 2.518 84 G HA2 0.202 4.162 3.960 0.000 0.000 0.284 84 G HA3 0.202 4.162 3.960 0.000 0.000 0.284 84 G C 0.440 175.375 174.900 0.058 0.000 1.362 84 G CA 0.336 45.465 45.100 0.047 0.000 1.065 84 G HN 0.651 nan 8.290 nan 0.000 0.561 85 E N -1.327 118.901 120.200 0.046 0.000 2.465 85 E HA 0.166 4.516 4.350 0.000 0.000 0.191 85 E C 0.904 177.539 176.600 0.057 0.000 1.053 85 E CA -0.156 56.274 56.400 0.051 0.000 0.869 85 E CB 0.365 30.083 29.700 0.029 0.000 0.977 85 E HN 0.331 nan 8.360 nan 0.000 0.483 86 R N 0.852 121.390 120.500 0.065 0.000 2.673 86 R HA 0.359 4.699 4.340 0.000 0.000 0.281 86 R C -1.793 174.571 176.300 0.107 0.000 0.991 86 R CA -0.780 55.341 56.100 0.035 0.000 0.896 86 R CB 1.358 31.653 30.300 -0.009 0.000 1.201 86 R HN 0.123 nan 8.270 nan 0.000 0.457 87 Y N 0.275 120.575 120.300 0.001 0.000 2.615 87 Y HA 0.749 5.299 4.550 0.000 0.000 0.341 87 Y C -1.503 174.398 175.900 0.002 0.000 1.089 87 Y CA -1.294 56.803 58.100 -0.006 0.000 1.049 87 Y CB 1.358 39.817 38.460 -0.003 0.000 1.296 87 Y HN 0.622 nan 8.280 nan 0.000 0.470 88 A N 3.166 126.110 122.820 0.207 0.000 2.376 88 A HA 0.285 4.605 4.320 0.000 0.000 0.298 88 A C 1.013 178.727 177.584 0.218 0.000 1.271 88 A CA -0.401 51.706 52.037 0.117 0.000 0.926 88 A CB 0.155 19.216 19.000 0.102 0.000 1.141 88 A HN 0.942 nan 8.150 nan 0.000 0.539 89 K N 2.139 122.546 120.400 0.013 0.000 2.062 89 K HA 0.055 4.375 4.320 0.000 0.000 0.205 89 K C -0.124 176.575 176.600 0.165 0.000 1.051 89 K CA 1.302 57.662 56.287 0.122 0.000 0.941 89 K CB 0.088 32.574 32.500 -0.023 0.000 0.719 89 K HN 0.488 nan 8.250 nan 0.000 0.440 90 V N 1.229 121.231 119.914 0.146 0.000 2.525 90 V HA 0.233 4.354 4.120 0.000 0.000 0.299 90 V C -1.648 174.587 176.094 0.234 0.000 1.034 90 V CA -0.908 61.493 62.300 0.168 0.000 0.863 90 V CB 1.338 33.243 31.823 0.137 0.000 0.999 90 V HN 0.123 nan 8.190 nan 0.000 0.423 91 Y N 4.051 124.402 120.300 0.085 0.000 2.349 91 Y HA 0.598 5.148 4.550 0.000 0.000 0.324 91 Y C -0.158 175.783 175.900 0.068 0.000 1.005 91 Y CA -0.573 57.570 58.100 0.071 0.000 1.240 91 Y CB 1.366 39.858 38.460 0.053 0.000 1.117 91 Y HN 0.730 nan 8.280 nan 0.000 0.463 92 E N 6.321 126.319 120.200 -0.337 0.000 2.288 92 E HA 0.634 4.984 4.350 0.000 0.000 0.268 92 E C -1.268 175.123 176.600 -0.349 0.000 0.885 92 E CA -0.993 55.260 56.400 -0.246 0.000 0.767 92 E CB 2.970 32.628 29.700 -0.071 0.000 1.220 92 E HN 0.497 nan 8.360 nan 0.000 0.427 93 I N 1.960 122.372 120.570 -0.264 0.000 2.499 93 I HA 0.195 4.365 4.170 0.000 0.000 0.288 93 I C -0.508 175.527 176.117 -0.138 0.000 1.048 93 I CA -0.934 60.197 61.300 -0.283 0.000 1.062 93 I CB 1.770 39.481 38.000 -0.482 0.000 1.238 93 I HN 0.415 nan 8.210 nan 0.000 0.426 94 N N 6.912 125.563 118.700 -0.082 0.000 2.968 94 N HA 0.121 4.861 4.740 0.000 0.000 0.271 94 N C 1.153 176.670 175.510 0.010 0.000 1.174 94 N CA -0.204 52.857 53.050 0.018 0.000 1.096 94 N CB 0.429 38.958 38.487 0.070 0.000 1.403 94 N HN 0.508 nan 8.380 nan 0.000 0.522 95 M N 0.867 120.454 119.600 -0.022 0.000 2.322 95 M HA -0.271 4.209 4.480 0.000 0.000 0.253 95 M C 1.170 177.535 176.300 0.109 0.000 1.098 95 M CA 1.329 56.623 55.300 -0.010 0.000 1.041 95 M CB -0.700 31.871 32.600 -0.048 0.000 1.379 95 M HN 0.566 nan 8.290 nan 0.000 0.413 96 L N -1.782 119.497 121.223 0.094 0.000 2.127 96 L HA -0.131 4.209 4.340 0.000 0.000 0.203 96 L C 2.528 179.440 176.870 0.071 0.000 1.080 96 L CA 0.698 55.571 54.840 0.056 0.000 0.768 96 L CB -0.400 41.629 42.059 -0.049 0.000 0.924 96 L HN 0.143 nan 8.230 nan 0.000 0.444 97 R N -0.174 120.376 120.500 0.082 0.000 2.115 97 R HA -0.053 4.287 4.340 0.000 0.000 0.226 97 R C 1.069 177.401 176.300 0.053 0.000 1.100 97 R CA 0.227 56.369 56.100 0.070 0.000 0.980 97 R CB -0.645 29.703 30.300 0.081 0.000 0.875 97 R HN 0.321 nan 8.270 nan 0.000 0.445 98 C N -0.082 119.241 119.300 0.039 0.000 2.597 98 C HA 0.014 4.474 4.460 0.000 0.000 0.412 98 C C 1.598 176.701 174.990 0.190 0.000 1.348 98 C CA -0.294 58.723 59.018 -0.002 0.000 1.769 98 C CB -0.497 27.108 27.740 -0.226 0.000 2.641 98 C HN 0.561 nan 8.230 nan 0.000 0.612 99 I N 4.459 125.123 120.570 0.157 0.000 4.154 99 I HA 0.395 4.565 4.170 0.000 0.000 0.334 99 I C 0.137 176.491 176.117 0.394 0.000 1.371 99 I CA 0.006 61.455 61.300 0.248 0.000 1.110 99 I CB -0.330 37.725 38.000 0.091 0.000 1.085 99 I HN 0.758 nan 8.210 nan 0.000 0.398 100 F N 0.544 120.513 119.950 0.031 0.000 2.797 100 F HA -0.256 4.271 4.527 0.000 0.000 0.273 100 F C 0.497 176.371 175.800 0.124 0.000 1.020 100 F CA 0.350 58.369 58.000 0.032 0.000 0.961 100 F CB -2.185 36.812 39.000 -0.005 0.000 1.020 100 F HN 0.329 nan 8.300 nan 0.000 0.840 101 C N -0.780 118.605 119.300 0.141 0.000 2.409 101 C HA 0.738 5.198 4.460 0.000 0.000 0.297 101 C C 1.810 176.826 174.990 0.044 0.000 1.083 101 C CA -0.400 58.700 59.018 0.138 0.000 1.515 101 C CB 0.516 28.290 27.740 0.055 0.000 1.869 101 C HN 1.148 nan 8.230 nan 0.000 0.413 102 G N 3.136 111.958 108.800 0.036 0.000 3.197 102 G HA2 -0.375 3.585 3.960 0.000 0.000 0.232 102 G HA3 -0.375 3.585 3.960 0.000 0.000 0.232 102 G C 1.339 176.178 174.900 -0.102 0.000 1.074 102 G CA 1.863 46.870 45.100 -0.154 0.000 0.721 102 G HN 0.935 nan 8.290 nan 0.000 0.685 103 L N 0.318 121.516 121.223 -0.041 0.000 2.201 103 L HA -0.434 3.906 4.340 0.000 0.000 0.233 103 L C 3.344 180.187 176.870 -0.045 0.000 1.115 103 L CA 2.676 57.494 54.840 -0.037 0.000 0.840 103 L CB -1.233 40.808 42.059 -0.030 0.000 0.924 103 L HN 0.719 nan 8.230 nan 0.000 0.450 104 C N -1.562 117.708 119.300 -0.050 0.000 2.442 104 C HA -0.184 4.276 4.460 0.000 0.000 0.279 104 C C 2.568 177.529 174.990 -0.048 0.000 1.237 104 C CA 0.983 59.984 59.018 -0.028 0.000 1.722 104 C CB -1.209 26.535 27.740 0.007 0.000 2.056 104 C HN 0.662 nan 8.230 nan 0.000 0.469 105 E N 1.387 121.529 120.200 -0.097 0.000 2.114 105 E HA -0.331 4.019 4.350 0.000 0.000 0.199 105 E C 2.150 178.699 176.600 -0.086 0.000 1.008 105 E CA 2.014 58.342 56.400 -0.120 0.000 0.810 105 E CB -0.341 29.236 29.700 -0.205 0.000 0.739 105 E HN 0.818 nan 8.360 nan 0.000 0.456 106 E N -0.275 119.880 120.200 -0.075 0.000 2.001 106 E HA -0.208 4.142 4.350 0.000 0.000 0.195 106 E C 2.046 178.625 176.600 -0.035 0.000 1.002 106 E CA 1.105 57.475 56.400 -0.049 0.000 0.819 106 E CB -0.255 29.423 29.700 -0.037 0.000 0.769 106 E HN 0.367 nan 8.360 nan 0.000 0.454 107 A N 0.773 123.577 122.820 -0.028 0.000 2.042 107 A HA -0.209 4.111 4.320 0.000 0.000 0.222 107 A C 1.475 179.048 177.584 -0.018 0.000 1.167 107 A CA 0.967 52.993 52.037 -0.018 0.000 0.649 107 A CB -1.126 17.867 19.000 -0.011 0.000 0.809 107 A HN 0.509 nan 8.150 nan 0.000 0.457 108 C N 0.713 119.997 119.300 -0.026 0.000 2.538 108 C HA 0.256 4.716 4.460 0.000 0.000 0.408 108 C C -0.982 173.993 174.990 -0.025 0.000 1.421 108 C CA -0.462 58.537 59.018 -0.030 0.000 1.642 108 C CB -0.007 27.703 27.740 -0.049 0.000 2.553 108 C HN 0.451 nan 8.230 nan 0.000 0.604 109 P HA 0.125 nan 4.420 nan 0.000 0.261 109 P C 0.914 178.211 177.300 -0.004 0.000 1.268 109 P CA 0.741 63.834 63.100 -0.010 0.000 0.833 109 P CB 0.218 31.914 31.700 -0.007 0.000 1.231 110 T N -6.337 108.211 114.554 -0.011 0.000 2.955 110 T HA 0.378 4.728 4.350 0.000 0.000 0.251 110 T C 1.505 176.202 174.700 -0.004 0.000 1.002 110 T CA 0.496 62.600 62.100 0.007 0.000 0.970 110 T CB -0.250 68.618 68.868 0.000 0.000 1.091 110 T HN 0.085 nan 8.240 nan 0.000 0.495 111 G N 1.256 110.034 108.800 -0.036 0.000 2.136 111 G HA2 -0.130 3.830 3.960 0.000 0.000 0.242 111 G HA3 -0.130 3.830 3.960 0.000 0.000 0.242 111 G C 0.994 175.842 174.900 -0.087 0.000 0.989 111 G CA 0.287 45.356 45.100 -0.051 0.000 0.682 111 G HN 0.941 nan 8.290 nan 0.000 0.522 112 A N -0.332 122.423 122.820 -0.109 0.000 1.825 112 A HA 0.453 4.773 4.320 0.000 0.000 0.214 112 A C 1.401 178.895 177.584 -0.150 0.000 1.206 112 A CA 1.568 53.514 52.037 -0.152 0.000 0.609 112 A CB -0.178 18.713 19.000 -0.181 0.000 0.851 112 A HN 1.349 nan 8.150 nan 0.000 0.445 113 I N 0.767 121.250 120.570 -0.145 0.000 2.452 113 I HA 0.373 4.543 4.170 0.000 0.000 0.287 113 I C -0.487 175.551 176.117 -0.132 0.000 1.079 113 I CA 0.230 61.464 61.300 -0.110 0.000 1.387 113 I CB 0.673 38.653 38.000 -0.033 0.000 1.404 113 I HN 0.110 nan 8.210 nan 0.000 0.522 114 V N 7.141 126.946 119.914 -0.181 0.000 3.141 114 V HA 0.430 4.550 4.120 0.000 0.000 0.312 114 V C -0.349 175.525 176.094 -0.367 0.000 1.157 114 V CA -1.068 61.080 62.300 -0.252 0.000 1.041 114 V CB 2.134 33.813 31.823 -0.240 0.000 1.071 114 V HN 0.403 nan 8.190 nan 0.000 0.441 115 L N 2.176 123.122 121.223 -0.462 0.000 2.262 115 L HA 0.537 4.877 4.340 0.000 0.000 0.288 115 L C 1.056 177.539 176.870 -0.645 0.000 1.035 115 L CA -0.123 54.368 54.840 -0.581 0.000 0.820 115 L CB 0.885 42.546 42.059 -0.664 0.000 1.204 115 L HN 0.914 nan 8.230 nan 0.000 0.424 116 G N 1.463 109.880 108.800 -0.640 0.000 2.527 116 G HA2 -0.062 3.898 3.960 0.000 0.000 0.279 116 G HA3 -0.062 3.898 3.960 0.000 0.000 0.279 116 G C 0.065 174.617 174.900 -0.579 0.000 1.374 116 G CA 0.207 44.812 45.100 -0.826 0.000 1.053 116 G HN 0.559 nan 8.290 nan 0.000 0.539 117 Y N -0.744 119.532 120.300 -0.041 0.000 2.535 117 Y HA 0.197 4.747 4.550 0.000 0.000 0.266 117 Y C 1.088 176.908 175.900 -0.133 0.000 1.088 117 Y CA -0.443 57.629 58.100 -0.046 0.000 1.285 117 Y CB -0.320 38.021 38.460 -0.199 0.000 1.166 117 Y HN 0.338 nan 8.280 nan 0.000 0.525 118 D N 0.467 120.986 120.400 0.199 0.000 2.429 118 D HA 0.017 4.657 4.640 0.000 0.000 0.233 118 D C 0.412 176.928 176.300 0.359 0.000 1.202 118 D CA 1.268 55.468 54.000 0.334 0.000 0.879 118 D CB 0.250 41.285 40.800 0.391 0.000 1.212 118 D HN 0.290 nan 8.370 nan 0.000 0.465 119 F N -2.893 117.252 119.950 0.326 0.000 2.959 119 F HA 0.207 4.734 4.527 0.000 0.000 0.411 119 F C -0.054 175.848 175.800 0.170 0.000 0.957 119 F CA -0.542 57.596 58.000 0.230 0.000 0.967 119 F CB -0.382 38.778 39.000 0.267 0.000 1.325 119 F HN 0.111 nan 8.300 nan 0.000 0.553 120 E N 4.183 124.226 120.200 -0.262 0.000 1.775 120 E HA 0.233 4.583 4.350 0.000 0.000 0.266 120 E C 0.453 177.083 176.600 0.050 0.000 1.191 120 E CA 0.323 56.672 56.400 -0.084 0.000 1.048 120 E CB -0.136 29.417 29.700 -0.244 0.000 1.081 120 E HN 0.730 nan 8.360 nan 0.000 0.434 121 M N -1.175 118.495 119.600 0.117 0.000 2.821 121 M HA 0.394 4.874 4.480 0.000 0.000 0.432 121 M C 0.113 176.466 176.300 0.088 0.000 1.291 121 M CA -0.564 54.817 55.300 0.135 0.000 0.838 121 M CB 0.784 33.516 32.600 0.219 0.000 1.505 121 M HN 0.058 nan 8.290 nan 0.000 0.523 122 A N 1.254 124.094 122.820 0.033 0.000 2.483 122 A HA 0.448 4.768 4.320 0.000 0.000 0.238 122 A C -0.371 177.137 177.584 -0.126 0.000 1.070 122 A CA 0.530 52.548 52.037 -0.032 0.000 0.770 122 A CB 0.245 19.218 19.000 -0.046 0.000 1.008 122 A HN 0.650 nan 8.150 nan 0.000 0.497 123 D N -0.944 119.348 120.400 -0.182 0.000 2.798 123 D HA 0.440 5.080 4.640 0.000 0.000 0.308 123 D C -0.183 175.875 176.300 -0.404 0.000 1.187 123 D CA -0.244 53.554 54.000 -0.336 0.000 1.033 123 D CB 0.811 41.562 40.800 -0.081 0.000 1.445 123 D HN 0.338 nan 8.370 nan 0.000 0.550 124 Y N 0.426 120.760 120.300 0.058 0.000 2.265 124 Y HA 0.214 4.764 4.550 0.000 0.000 0.290 124 Y C 0.890 176.827 175.900 0.062 0.000 1.137 124 Y CA 0.262 58.392 58.100 0.050 0.000 1.147 124 Y CB 0.044 38.529 38.460 0.042 0.000 1.104 124 Y HN 0.031 nan 8.280 nan 0.000 0.514 125 E N 0.701 121.048 120.200 0.245 0.000 2.259 125 E HA -0.013 4.337 4.350 0.000 0.000 0.281 125 E C -0.034 176.695 176.600 0.215 0.000 1.027 125 E CA -0.343 56.174 56.400 0.194 0.000 0.838 125 E CB 0.984 30.778 29.700 0.155 0.000 1.066 125 E HN 0.201 nan 8.360 nan 0.000 0.401 126 Y N 3.684 124.024 120.300 0.067 0.000 1.940 126 Y HA -0.360 4.190 4.550 0.000 0.000 0.250 126 Y C 2.384 178.316 175.900 0.053 0.000 1.132 126 Y CA 2.392 60.525 58.100 0.055 0.000 1.079 126 Y CB -0.916 37.570 38.460 0.044 0.000 0.940 126 Y HN 0.587 nan 8.280 nan 0.000 0.490 127 S N -0.488 115.370 115.700 0.263 0.000 2.547 127 S HA -0.181 4.289 4.470 0.000 0.000 0.255 127 S C 1.012 175.677 174.600 0.108 0.000 0.977 127 S CA 1.471 59.721 58.200 0.084 0.000 0.960 127 S CB -0.462 62.723 63.200 -0.025 0.000 0.746 127 S HN 0.569 nan 8.310 nan 0.000 0.532 128 D N 0.399 120.888 120.400 0.148 0.000 2.368 128 D HA 0.279 4.919 4.640 0.000 0.000 0.218 128 D C 0.751 177.132 176.300 0.134 0.000 1.112 128 D CA 0.057 54.120 54.000 0.105 0.000 0.834 128 D CB 0.329 41.185 40.800 0.095 0.000 0.953 128 D HN 0.418 nan 8.370 nan 0.000 0.505 129 L N 0.889 122.237 121.223 0.207 0.000 2.769 129 L HA 0.187 4.527 4.340 0.000 0.000 0.240 129 L C 0.402 177.465 176.870 0.322 0.000 1.163 129 L CA 0.026 55.034 54.840 0.280 0.000 0.962 129 L CB 1.373 43.560 42.059 0.214 0.000 1.258 129 L HN -0.192 nan 8.230 nan 0.000 0.513 130 V N 0.654 120.714 119.914 0.244 0.000 2.270 130 V HA 0.251 4.371 4.120 0.000 0.000 0.263 130 V C -0.261 175.965 176.094 0.221 0.000 1.066 130 V CA -0.492 61.919 62.300 0.185 0.000 0.857 130 V CB 0.067 31.942 31.823 0.087 0.000 1.099 130 V HN 0.057 nan 8.190 nan 0.000 0.476 131 Y N 4.154 124.439 120.300 -0.025 0.000 2.578 131 Y HA 0.476 5.026 4.550 0.000 0.000 0.339 131 Y C 1.212 177.092 175.900 -0.035 0.000 1.231 131 Y CA 0.790 58.880 58.100 -0.016 0.000 1.461 131 Y CB 0.707 39.159 38.460 -0.012 0.000 1.323 131 Y HN 0.662 nan 8.280 nan 0.000 0.590 132 G N 1.732 110.590 108.800 0.097 0.000 2.753 132 G HA2 0.251 4.211 3.960 0.000 0.000 0.285 132 G HA3 0.251 4.211 3.960 0.000 0.000 0.285 132 G C 0.600 175.582 174.900 0.136 0.000 1.344 132 G CA -0.665 44.481 45.100 0.077 0.000 1.050 132 G HN 0.609 nan 8.290 nan 0.000 0.532 133 K N -0.148 120.345 120.400 0.156 0.000 2.002 133 K HA -0.121 4.199 4.320 0.000 0.000 0.209 133 K C 2.381 179.056 176.600 0.126 0.000 1.048 133 K CA 1.904 58.305 56.287 0.189 0.000 0.930 133 K CB -0.091 32.516 32.500 0.178 0.000 0.714 133 K HN 0.550 nan 8.250 nan 0.000 0.438 134 E N 0.840 121.091 120.200 0.086 0.000 2.209 134 E HA -0.228 4.122 4.350 0.000 0.000 0.196 134 E C 0.878 177.514 176.600 0.059 0.000 0.993 134 E CA 1.307 57.742 56.400 0.059 0.000 0.819 134 E CB -0.379 29.342 29.700 0.035 0.000 0.745 134 E HN 0.424 nan 8.360 nan 0.000 0.477 135 D N -0.193 120.244 120.400 0.061 0.000 2.349 135 D HA 0.112 4.752 4.640 0.000 0.000 0.224 135 D C 1.404 177.814 176.300 0.184 0.000 1.029 135 D CA 0.494 54.522 54.000 0.047 0.000 0.879 135 D CB 0.228 40.967 40.800 -0.102 0.000 0.906 135 D HN 0.320 nan 8.370 nan 0.000 0.528 136 M N -0.381 119.331 119.600 0.187 0.000 2.249 136 M HA 0.092 4.572 4.480 0.000 0.000 0.318 136 M C -0.017 176.369 176.300 0.143 0.000 0.930 136 M CA -0.274 55.148 55.300 0.204 0.000 1.080 136 M CB 1.257 33.996 32.600 0.231 0.000 1.797 136 M HN -0.167 nan 8.290 nan 0.000 0.619 137 L N 0.623 121.915 121.223 0.115 0.000 2.473 137 L HA -0.052 4.288 4.340 0.000 0.000 0.280 137 L C 1.734 178.679 176.870 0.125 0.000 1.266 137 L CA 0.622 55.512 54.840 0.083 0.000 0.824 137 L CB 0.169 42.264 42.059 0.060 0.000 1.091 137 L HN 0.146 nan 8.230 nan 0.000 0.534 138 V N -2.911 117.073 119.914 0.117 0.000 3.129 138 V HA -0.027 4.093 4.120 0.000 0.000 0.259 138 V C 1.229 177.436 176.094 0.188 0.000 1.116 138 V CA 1.016 63.444 62.300 0.215 0.000 1.127 138 V CB -0.599 31.332 31.823 0.180 0.000 0.742 138 V HN 0.781 nan 8.190 nan 0.000 0.474 139 D N 0.790 121.257 120.400 0.112 0.000 2.348 139 D HA 0.050 4.690 4.640 0.000 0.000 0.216 139 D C 1.152 177.499 176.300 0.079 0.000 0.970 139 D CA 0.730 54.776 54.000 0.076 0.000 0.889 139 D CB 0.429 41.259 40.800 0.049 0.000 0.912 139 D HN 0.465 nan 8.370 nan 0.000 0.524 140 V N 0.155 120.139 119.914 0.116 0.000 3.489 140 V HA 0.102 4.222 4.120 0.000 0.000 0.297 140 V C 1.038 177.201 176.094 0.116 0.000 1.071 140 V CA -0.008 62.361 62.300 0.115 0.000 1.074 140 V CB 2.120 34.031 31.823 0.148 0.000 1.188 140 V HN -0.078 nan 8.190 nan 0.000 0.458 141 V N 1.404 121.377 119.914 0.098 0.000 3.668 141 V HA 0.554 4.674 4.120 0.000 0.000 0.199 141 V C 1.067 177.225 176.094 0.107 0.000 1.241 141 V CA 1.098 63.432 62.300 0.058 0.000 1.308 141 V CB 0.494 32.320 31.823 0.006 0.000 1.411 141 V HN 1.002 nan 8.190 nan 0.000 0.535 142 G N 0.688 109.540 108.800 0.088 0.000 2.531 142 G HA2 0.453 4.413 3.960 0.000 0.000 0.253 142 G HA3 0.453 4.413 3.960 0.000 0.000 0.253 142 G C 0.064 175.064 174.900 0.167 0.000 1.439 142 G CA 0.564 45.727 45.100 0.105 0.000 1.056 142 G HN 0.798 nan 8.290 nan 0.000 0.555 143 T N -2.994 111.656 114.554 0.160 0.000 2.952 143 T HA 0.373 4.723 4.350 0.000 0.000 0.286 143 T C 1.215 175.976 174.700 0.103 0.000 1.024 143 T CA -0.419 61.820 62.100 0.231 0.000 1.029 143 T CB 2.043 71.085 68.868 0.290 0.000 1.094 143 T HN 0.447 nan 8.240 nan 0.000 0.515 144 K N 0.925 121.311 120.400 -0.024 0.000 2.032 144 K HA -0.119 4.201 4.320 0.000 0.000 0.218 144 K C -0.584 175.996 176.600 -0.033 0.000 1.054 144 K CA 2.308 58.483 56.287 -0.186 0.000 0.941 144 K CB -0.963 31.240 32.500 -0.494 0.000 0.720 144 K HN 0.591 nan 8.250 nan 0.000 0.449 145 P HA -0.139 nan 4.420 nan 0.000 0.219 145 P C 0.841 178.168 177.300 0.045 0.000 1.150 145 P CA 1.441 64.566 63.100 0.042 0.000 0.814 145 P CB 0.039 31.758 31.700 0.031 0.000 0.787 146 Q N 0.010 119.839 119.800 0.047 0.000 2.046 146 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 146 Q C 2.525 178.541 176.000 0.027 0.000 0.975 146 Q CA 1.227 57.051 55.803 0.034 0.000 0.836 146 Q CB -0.262 28.495 28.738 0.032 0.000 0.896 146 Q HN 0.304 nan 8.270 nan 0.000 0.428 147 R N 0.376 120.892 120.500 0.028 0.000 2.115 147 R HA -0.077 4.263 4.340 0.000 0.000 0.230 147 R C 2.270 178.580 176.300 0.017 0.000 1.111 147 R CA 0.846 56.957 56.100 0.019 0.000 0.976 147 R CB -0.219 30.091 30.300 0.017 0.000 0.870 147 R HN 0.147 nan 8.270 nan 0.000 0.445 148 R N 1.622 122.134 120.500 0.020 0.000 2.088 148 R HA -0.171 4.169 4.340 0.000 0.000 0.232 148 R C 1.995 178.315 176.300 0.033 0.000 1.136 148 R CA 1.913 58.028 56.100 0.026 0.000 0.926 148 R CB -0.054 30.270 30.300 0.040 0.000 0.837 148 R HN 0.242 nan 8.270 nan 0.000 0.429 149 E N -0.253 119.975 120.200 0.046 0.000 2.085 149 E HA -0.190 4.160 4.350 0.000 0.000 0.194 149 E C 1.769 178.385 176.600 0.028 0.000 0.994 149 E CA 1.121 57.548 56.400 0.045 0.000 0.801 149 E CB -0.174 29.560 29.700 0.057 0.000 0.743 149 E HN 0.497 nan 8.360 nan 0.000 0.453 150 A N 1.074 123.907 122.820 0.022 0.000 2.259 150 A HA -0.162 4.158 4.320 0.000 0.000 0.212 150 A C 1.876 179.466 177.584 0.010 0.000 1.178 150 A CA 1.095 53.139 52.037 0.013 0.000 0.734 150 A CB -0.201 18.804 19.000 0.008 0.000 0.774 150 A HN -0.042 nan 8.150 nan 0.000 0.481 151 K N 0.735 121.142 120.400 0.013 0.000 2.044 151 K HA -0.066 4.254 4.320 0.000 0.000 0.204 151 K C 2.272 178.877 176.600 0.008 0.000 1.045 151 K CA 1.564 57.856 56.287 0.010 0.000 0.951 151 K CB -0.237 32.269 32.500 0.010 0.000 0.738 151 K HN 0.596 nan 8.250 nan 0.000 0.443 152 R N -0.896 119.610 120.500 0.010 0.000 2.119 152 R HA 0.012 4.352 4.340 0.000 0.000 0.222 152 R C 1.671 177.975 176.300 0.007 0.000 1.088 152 R CA 1.608 57.712 56.100 0.008 0.000 0.984 152 R CB -0.926 29.379 30.300 0.009 0.000 0.884 152 R HN -0.044 nan 8.270 nan 0.000 0.447 153 T N 0.489 115.048 114.554 0.009 0.000 2.737 153 T HA -0.061 4.289 4.350 0.000 0.000 0.269 153 T C 1.373 176.075 174.700 0.004 0.000 1.040 153 T CA 2.022 64.127 62.100 0.008 0.000 1.142 153 T CB -0.650 68.224 68.868 0.009 0.000 0.861 153 T HN 0.728 nan 8.240 nan 0.000 0.456 154 G N 0.858 109.660 108.800 0.004 0.000 2.153 154 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 154 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 154 G C 0.057 174.957 174.900 -0.000 0.000 0.994 154 G CA 0.545 45.646 45.100 0.002 0.000 0.698 154 G HN 0.538 nan 8.290 nan 0.000 0.521 155 K N 0.673 121.073 120.400 -0.000 0.000 2.463 155 K HA 0.626 4.946 4.320 0.000 0.000 0.255 155 K C -1.981 174.615 176.600 -0.006 0.000 0.942 155 K CA -2.078 54.207 56.287 -0.004 0.000 0.814 155 K CB 1.606 34.104 32.500 -0.003 0.000 1.122 155 K HN 0.009 nan 8.250 nan 0.000 0.425 156 P HA -0.135 nan 4.420 nan 0.000 0.272 156 P C -0.963 176.324 177.300 -0.021 0.000 1.225 156 P CA -0.351 62.739 63.100 -0.016 0.000 0.800 156 P CB 0.264 31.952 31.700 -0.020 0.000 0.894 157 V N -1.728 118.169 119.914 -0.028 0.000 2.348 157 V HA 0.353 4.473 4.120 0.000 0.000 0.270 157 V C 0.024 176.078 176.094 -0.066 0.000 1.037 157 V CA -0.500 61.777 62.300 -0.038 0.000 0.872 157 V CB 0.579 32.385 31.823 -0.029 0.000 1.002 157 V HN 0.274 nan 8.190 nan 0.000 0.464 158 K N 4.431 124.789 120.400 -0.071 0.000 2.266 158 K HA 0.489 4.809 4.320 0.000 0.000 0.274 158 K C -0.353 176.159 176.600 -0.146 0.000 1.090 158 K CA -0.572 55.656 56.287 -0.098 0.000 0.925 158 K CB 1.609 34.068 32.500 -0.068 0.000 1.225 158 K HN 0.790 nan 8.250 nan 0.000 0.458 159 V N 0.713 120.484 119.914 -0.238 0.000 2.521 159 V HA 0.119 4.239 4.120 0.000 0.000 0.286 159 V C 1.347 177.183 176.094 -0.430 0.000 1.034 159 V CA -0.557 61.499 62.300 -0.408 0.000 1.045 159 V CB 0.860 32.264 31.823 -0.699 0.000 0.974 159 V HN 0.891 nan 8.190 nan 0.000 0.480 160 G N 4.041 112.645 108.800 -0.326 0.000 3.262 160 G HA2 0.225 4.185 3.960 0.000 0.000 0.222 160 G HA3 0.225 4.185 3.960 0.000 0.000 0.222 160 G C 0.079 175.007 174.900 0.046 0.000 1.269 160 G CA 0.474 45.501 45.100 -0.122 0.000 1.032 160 G HN 1.037 nan 8.290 nan 0.000 0.502 161 Y N -2.442 117.879 120.300 0.036 0.000 2.677 161 Y HA 0.755 5.305 4.550 0.000 0.000 0.334 161 Y C -0.815 175.094 175.900 0.015 0.000 1.154 161 Y CA -2.413 55.743 58.100 0.093 0.000 1.070 161 Y CB 1.286 39.888 38.460 0.237 0.000 1.294 161 Y HN 0.421 nan 8.280 nan 0.000 0.475 162 V N -0.712 119.370 119.914 0.281 0.000 3.077 162 V HA 0.893 5.013 4.120 0.000 0.000 0.299 162 V C -1.168 174.934 176.094 0.013 0.000 1.276 162 V CA -0.577 61.796 62.300 0.121 0.000 0.993 162 V CB 0.842 32.673 31.823 0.013 0.000 1.076 162 V HN 1.497 nan 8.190 nan 0.000 0.434 163 V N -0.480 119.394 119.914 -0.066 0.000 3.074 163 V HA 0.763 4.883 4.120 0.000 0.000 0.314 163 V C -1.904 174.084 176.094 -0.177 0.000 1.117 163 V CA -1.512 60.661 62.300 -0.213 0.000 1.014 163 V CB 1.881 33.447 31.823 -0.428 0.000 1.057 163 V HN 0.663 nan 8.190 nan 0.000 0.438 164 P HA 0.029 nan 4.420 nan 0.000 0.221 164 P C -0.432 176.777 177.300 -0.152 0.000 1.150 164 P CA 1.656 64.586 63.100 -0.283 0.000 0.800 164 P CB -0.128 31.286 31.700 -0.478 0.000 0.787 165 Y N -3.763 116.545 120.300 0.014 0.000 2.810 165 Y HA 0.377 4.927 4.550 0.000 0.000 0.355 165 Y C -1.083 174.882 175.900 0.109 0.000 1.211 165 Y CA -2.640 55.493 58.100 0.055 0.000 1.112 165 Y CB 0.003 38.497 38.460 0.057 0.000 1.383 165 Y HN -0.193 nan 8.280 nan 0.000 0.458 166 V N 0.544 120.742 119.914 0.474 0.000 2.583 166 V HA 0.578 4.698 4.120 0.000 0.000 0.287 166 V C 0.562 176.943 176.094 0.478 0.000 1.051 166 V CA -0.981 61.615 62.300 0.493 0.000 1.010 166 V CB 0.794 32.844 31.823 0.379 0.000 0.988 166 V HN 0.872 nan 8.190 nan 0.000 0.478 167 R N 3.953 124.748 120.500 0.491 0.000 2.811 167 R HA 0.123 4.463 4.340 0.000 0.000 0.265 167 R C -1.536 174.863 176.300 0.166 0.000 1.026 167 R CA -0.575 55.720 56.100 0.325 0.000 1.142 167 R CB 0.148 30.587 30.300 0.231 0.000 1.027 167 R HN 0.579 nan 8.270 nan 0.000 0.465 168 P HA -0.139 nan 4.420 nan 0.000 0.214 168 P C 0.515 177.836 177.300 0.035 0.000 1.162 168 P CA 1.193 64.315 63.100 0.035 0.000 0.879 168 P CB 0.241 31.944 31.700 0.006 0.000 0.786 169 E N -0.203 120.009 120.200 0.019 0.000 2.086 169 E HA -0.165 4.185 4.350 0.000 0.000 0.200 169 E C 1.571 178.156 176.600 -0.026 0.000 1.012 169 E CA 1.050 57.442 56.400 -0.013 0.000 0.812 169 E CB -1.237 28.438 29.700 -0.043 0.000 0.743 169 E HN 0.230 nan 8.360 nan 0.000 0.453 170 L N 1.268 122.478 121.223 -0.023 0.000 2.693 170 L HA 0.036 4.376 4.340 0.000 0.000 0.242 170 L C 0.383 177.299 176.870 0.077 0.000 1.157 170 L CA -0.335 54.484 54.840 -0.036 0.000 0.929 170 L CB -0.392 41.603 42.059 -0.107 0.000 1.103 170 L HN 0.025 nan 8.230 nan 0.000 0.430 171 E N 0.870 121.112 120.200 0.070 0.000 2.694 171 E HA 0.099 4.449 4.350 0.000 0.000 0.250 171 E C 1.134 177.794 176.600 0.100 0.000 0.963 171 E CA 1.270 57.723 56.400 0.089 0.000 0.949 171 E CB 0.128 29.863 29.700 0.058 0.000 0.911 171 E HN 0.365 nan 8.360 nan 0.000 0.500 172 G N 3.796 112.675 108.800 0.131 0.000 2.278 172 G HA2 -0.270 3.690 3.960 0.000 0.000 0.210 172 G HA3 -0.270 3.690 3.960 0.000 0.000 0.210 172 G C -0.064 174.954 174.900 0.196 0.000 1.000 172 G CA -0.227 44.950 45.100 0.128 0.000 0.635 172 G HN 0.509 nan 8.290 nan 0.000 0.495 173 F N 3.102 123.087 119.950 0.059 0.000 2.506 173 F HA 0.670 5.197 4.527 0.000 0.000 0.371 173 F C 0.713 176.585 175.800 0.119 0.000 1.078 173 F CA -0.691 57.358 58.000 0.083 0.000 1.195 173 F CB 0.709 39.756 39.000 0.079 0.000 1.099 173 F HN -0.001 nan 8.300 nan 0.000 0.548 174 K N 4.364 124.575 120.400 -0.315 0.000 2.249 174 K HA 0.725 5.045 4.320 0.000 0.000 0.280 174 K C -0.675 175.650 176.600 -0.458 0.000 1.033 174 K CA 0.093 56.217 56.287 -0.271 0.000 0.946 174 K CB 0.908 33.301 32.500 -0.179 0.000 1.005 174 K HN 0.776 nan 8.250 nan 0.000 0.469 175 A N 3.409 126.124 122.820 -0.175 0.000 2.544 175 A HA 0.406 4.726 4.320 0.000 0.000 0.291 175 A C -2.733 174.852 177.584 0.002 0.000 1.055 175 A CA -1.166 50.829 52.037 -0.070 0.000 0.651 175 A CB 0.746 19.823 19.000 0.129 0.000 1.296 175 A HN 0.594 nan 8.150 nan 0.000 0.431 176 P HA 0.099 nan 4.420 nan 0.000 0.249 176 P C 0.876 178.194 177.300 0.029 0.000 1.737 176 P CA 0.665 63.761 63.100 -0.008 0.000 1.128 176 P CB -0.384 31.283 31.700 -0.055 0.000 1.942 177 T N -1.460 113.118 114.554 0.040 0.000 3.035 177 T HA -0.121 4.229 4.350 0.000 0.000 0.268 177 T C 1.457 176.180 174.700 0.037 0.000 1.109 177 T CA 0.569 62.705 62.100 0.059 0.000 1.119 177 T CB -0.337 68.582 68.868 0.084 0.000 0.900 177 T HN 0.040 nan 8.240 nan 0.000 0.503 178 E N 2.002 122.211 120.200 0.016 0.000 2.200 178 E HA -0.006 4.344 4.350 0.000 0.000 0.211 178 E C 1.620 178.221 176.600 0.002 0.000 1.048 178 E CA 1.174 57.578 56.400 0.007 0.000 0.851 178 E CB -1.414 28.282 29.700 -0.008 0.000 0.747 178 E HN 0.827 nan 8.360 nan 0.000 0.462 179 G N 0.000 108.792 108.800 -0.013 0.000 5.446 179 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 179 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 179 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925