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 1xm2_1_A DATA FIRST_RESID 8 DATA SEQUENCE APVEVTYKNX RFLITHNPTN ATLNKFIEEL KKYGVTTIVR VCEATYDTTL DATA SEQUENCE VEKEGIHVLD WPFDDGAPPS NQIVDDWLSL VKIKFREEPG CCIAVHSVAG DATA SEQUENCE LGRAPVLVAL ALIEGGXKYE DAVQFIRQKR RGAFNSKQLL YLEKYRPK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.517 177.584 -0.111 0.000 1.274 8 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 8 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 9 P HA 0.654 nan 4.420 nan 0.000 0.303 9 P C -0.670 176.564 177.300 -0.110 0.000 1.350 9 P CA -0.371 62.648 63.100 -0.136 0.000 0.880 9 P CB 1.874 33.441 31.700 -0.222 0.000 1.018 10 V N 2.832 122.690 119.914 -0.094 0.000 2.530 10 V HA 0.225 4.348 4.120 0.004 0.000 0.282 10 V C 0.629 176.685 176.094 -0.063 0.000 1.048 10 V CA -0.079 62.183 62.300 -0.064 0.000 0.997 10 V CB 0.847 32.642 31.823 -0.048 0.000 0.987 10 V HN 0.661 nan 8.190 nan 0.000 0.477 11 E N 3.226 123.404 120.200 -0.037 0.000 2.222 11 E HA 0.685 5.038 4.350 0.004 0.000 0.267 11 E C -1.777 174.852 176.600 0.048 0.000 0.884 11 E CA -0.488 55.912 56.400 0.001 0.000 0.764 11 E CB 2.214 31.914 29.700 0.001 0.000 1.169 11 E HN 0.460 nan 8.360 nan 0.000 0.413 12 V N 2.968 122.971 119.914 0.147 0.000 2.588 12 V HA 0.546 4.669 4.120 0.004 0.000 0.304 12 V C -0.359 175.925 176.094 0.317 0.000 1.042 12 V CA -0.571 61.858 62.300 0.216 0.000 0.877 12 V CB 1.907 33.909 31.823 0.300 0.000 0.996 12 V HN 0.835 nan 8.190 nan 0.000 0.425 13 T N 2.194 116.953 114.554 0.342 0.000 2.933 13 T HA 0.788 5.141 4.350 0.004 0.000 0.305 13 T C -1.440 173.526 174.700 0.445 0.000 1.092 13 T CA -0.663 61.609 62.100 0.286 0.000 1.008 13 T CB 1.940 70.883 68.868 0.126 0.000 1.102 13 T HN 1.378 nan 8.240 nan 0.000 0.469 14 Y N 1.972 122.323 120.300 0.084 0.000 2.167 14 Y HA 0.277 4.830 4.550 0.005 0.000 0.318 14 Y C -0.690 175.173 175.900 -0.062 0.000 1.394 14 Y CA -0.674 57.429 58.100 0.006 0.000 1.505 14 Y CB 0.301 38.717 38.460 -0.073 0.000 1.264 14 Y HN 0.777 nan 8.280 nan 0.000 0.415 15 K N 3.325 123.416 120.400 -0.515 0.000 2.344 15 K HA 0.241 4.564 4.320 0.004 0.000 0.200 15 K C 0.189 176.622 176.600 -0.279 0.000 1.132 15 K CA 0.668 56.677 56.287 -0.463 0.000 0.935 15 K CB 0.293 32.430 32.500 -0.605 0.000 1.089 15 K HN 0.677 nan 8.250 nan 0.000 0.496 19 F N 3.592 123.646 119.950 0.173 0.000 2.507 19 F HA 0.590 5.120 4.527 0.005 0.000 0.327 19 F C -0.245 175.616 175.800 0.101 0.000 1.068 19 F CA -1.108 57.022 58.000 0.217 0.000 0.965 19 F CB 1.577 40.747 39.000 0.284 0.000 1.192 19 F HN 0.242 nan 8.300 nan 0.000 0.476 20 L N 3.832 125.215 121.223 0.267 0.000 2.372 20 L HA 0.575 4.917 4.340 0.004 0.000 0.273 20 L C -1.085 175.838 176.870 0.089 0.000 0.989 20 L CA -0.387 54.477 54.840 0.041 0.000 0.841 20 L CB 0.882 42.855 42.059 -0.142 0.000 1.225 20 L HN 0.459 nan 8.230 nan 0.000 0.414 21 I N 4.760 125.361 120.570 0.052 0.000 2.304 21 I HA 0.385 4.558 4.170 0.004 0.000 0.291 21 I C 0.551 176.687 176.117 0.032 0.000 1.018 21 I CA -0.292 61.048 61.300 0.066 0.000 1.260 21 I CB 1.405 39.425 38.000 0.033 0.000 1.390 21 I HN 0.706 nan 8.210 nan 0.000 0.475 22 T N 1.971 116.589 114.554 0.107 0.000 2.919 22 T HA 0.500 4.853 4.350 0.004 0.000 0.282 22 T C -0.058 174.747 174.700 0.175 0.000 1.020 22 T CA -0.691 61.473 62.100 0.107 0.000 0.994 22 T CB 1.542 70.551 68.868 0.235 0.000 1.180 22 T HN 0.582 nan 8.240 nan 0.000 0.566 23 H N 0.295 119.376 119.070 0.019 0.000 2.490 23 H HA 0.499 5.057 4.556 0.004 0.000 0.354 23 H C -0.277 174.885 175.328 -0.277 0.000 1.365 23 H CA -1.365 54.641 56.048 -0.070 0.000 1.413 23 H CB -0.243 29.480 29.762 -0.064 0.000 1.631 23 H HN 0.612 nan 8.280 nan 0.000 0.607 24 N N 2.381 120.906 118.700 -0.292 0.000 2.415 24 N HA 0.166 4.908 4.740 0.004 0.000 0.246 24 N C -2.277 172.740 175.510 -0.821 0.000 1.078 24 N CA -1.715 51.013 53.050 -0.537 0.000 0.942 24 N CB 0.125 38.519 38.487 -0.154 0.000 1.140 24 N HN 0.484 nan 8.380 nan 0.000 0.501 25 P HA 0.110 nan 4.420 nan 0.000 0.291 25 P C -0.358 176.487 177.300 -0.757 0.000 1.287 25 P CA 0.019 62.407 63.100 -1.185 0.000 0.767 25 P CB 0.400 31.017 31.700 -1.807 0.000 1.290 26 T N -5.058 109.162 114.554 -0.556 0.000 2.787 26 T HA 0.300 4.653 4.350 0.004 0.000 0.297 26 T C 0.919 175.504 174.700 -0.191 0.000 1.221 26 T CA -0.805 61.133 62.100 -0.268 0.000 1.006 26 T CB 0.669 69.430 68.868 -0.178 0.000 1.328 26 T HN 0.202 nan 8.240 nan 0.000 0.509 27 N N 0.177 118.837 118.700 -0.066 0.000 2.244 27 N HA -0.027 4.716 4.740 0.004 0.000 0.183 27 N C 2.038 177.525 175.510 -0.038 0.000 1.016 27 N CA 1.382 54.416 53.050 -0.026 0.000 0.866 27 N CB -0.487 38.005 38.487 0.008 0.000 0.980 27 N HN 0.790 nan 8.380 nan 0.000 0.430 28 A N 0.331 123.121 122.820 -0.049 0.000 2.014 28 A HA -0.050 4.273 4.320 0.004 0.000 0.218 28 A C 2.022 179.585 177.584 -0.034 0.000 1.163 28 A CA 1.666 53.682 52.037 -0.034 0.000 0.652 28 A CB -0.418 18.563 19.000 -0.033 0.000 0.808 28 A HN 0.431 nan 8.150 nan 0.000 0.449 29 T N -3.072 111.444 114.554 -0.063 0.000 3.054 29 T HA 0.317 4.669 4.350 0.004 0.000 0.255 29 T C 1.533 176.231 174.700 -0.003 0.000 1.035 29 T CA -0.022 62.060 62.100 -0.031 0.000 0.941 29 T CB -0.144 68.702 68.868 -0.038 0.000 1.026 29 T HN 0.212 nan 8.240 nan 0.000 0.533 30 L N 1.147 122.342 121.223 -0.046 0.000 2.043 30 L HA -0.160 4.183 4.340 0.004 0.000 0.212 30 L C 2.618 179.553 176.870 0.109 0.000 1.075 30 L CA 1.618 56.461 54.840 0.006 0.000 0.752 30 L CB -0.605 41.440 42.059 -0.023 0.000 0.891 30 L HN 0.331 nan 8.230 nan 0.000 0.432 31 N N -0.183 118.556 118.700 0.065 0.000 2.069 31 N HA -0.189 4.553 4.740 0.004 0.000 0.191 31 N C 1.686 177.239 175.510 0.071 0.000 1.031 31 N CA 1.252 54.338 53.050 0.061 0.000 0.852 31 N CB 0.099 38.608 38.487 0.036 0.000 1.018 31 N HN 0.118 nan 8.380 nan 0.000 0.423 32 K N -0.278 120.169 120.400 0.079 0.000 2.155 32 K HA -0.052 4.271 4.320 0.004 0.000 0.203 32 K C 1.790 178.457 176.600 0.111 0.000 1.052 32 K CA 0.448 56.779 56.287 0.075 0.000 0.948 32 K CB -0.763 31.779 32.500 0.069 0.000 0.728 32 K HN 0.261 nan 8.250 nan 0.000 0.448 33 F N 2.117 122.065 119.950 -0.003 0.000 2.102 33 F HA -0.084 4.446 4.527 0.004 0.000 0.298 33 F C 1.954 177.759 175.800 0.009 0.000 1.105 33 F CA 1.134 59.136 58.000 0.002 0.000 1.239 33 F CB -0.167 38.803 39.000 -0.051 0.000 0.991 33 F HN -0.163 nan 8.300 nan 0.000 0.474 34 I N 0.201 120.815 120.570 0.073 0.000 2.394 34 I HA -0.243 3.929 4.170 0.004 0.000 0.251 34 I C 2.104 178.186 176.117 -0.058 0.000 1.136 34 I CA 1.419 62.706 61.300 -0.023 0.000 1.425 34 I CB -0.580 37.459 38.000 0.065 0.000 1.079 34 I HN 0.235 nan 8.210 nan 0.000 0.425 35 E N 0.562 120.745 120.200 -0.028 0.000 2.072 35 E HA -0.247 4.106 4.350 0.004 0.000 0.191 35 E C 2.003 178.570 176.600 -0.054 0.000 0.985 35 E CA 1.002 57.383 56.400 -0.031 0.000 0.801 35 E CB -0.041 29.651 29.700 -0.015 0.000 0.750 35 E HN 0.304 nan 8.360 nan 0.000 0.452 36 E N 1.128 121.288 120.200 -0.067 0.000 2.051 36 E HA -0.129 4.223 4.350 0.004 0.000 0.192 36 E C 2.014 178.622 176.600 0.014 0.000 0.991 36 E CA 0.818 57.195 56.400 -0.037 0.000 0.799 36 E CB -0.208 29.481 29.700 -0.019 0.000 0.748 36 E HN 0.170 nan 8.360 nan 0.000 0.449 37 L N 0.375 121.517 121.223 -0.135 0.000 1.971 37 L HA -0.269 4.073 4.340 0.004 0.000 0.215 37 L C 2.485 179.357 176.870 0.003 0.000 1.072 37 L CA 1.708 56.487 54.840 -0.100 0.000 0.758 37 L CB -0.503 41.402 42.059 -0.257 0.000 0.889 37 L HN 0.122 nan 8.230 nan 0.000 0.433 38 K N 0.105 120.486 120.400 -0.031 0.000 2.059 38 K HA -0.239 4.084 4.320 0.004 0.000 0.212 38 K C 2.118 178.711 176.600 -0.013 0.000 1.050 38 K CA 1.660 57.938 56.287 -0.014 0.000 0.927 38 K CB -0.135 32.352 32.500 -0.022 0.000 0.714 38 K HN 0.297 nan 8.250 nan 0.000 0.447 39 K N -0.329 120.043 120.400 -0.046 0.000 2.147 39 K HA -0.151 4.172 4.320 0.004 0.000 0.205 39 K C 1.826 178.345 176.600 -0.135 0.000 1.049 39 K CA 1.294 57.513 56.287 -0.114 0.000 0.936 39 K CB -0.095 32.289 32.500 -0.193 0.000 0.722 39 K HN 0.282 nan 8.250 nan 0.000 0.446 40 Y N 0.320 120.592 120.300 -0.046 0.000 2.529 40 Y HA 0.028 4.581 4.550 0.005 0.000 0.290 40 Y C 1.278 177.170 175.900 -0.014 0.000 1.177 40 Y CA 0.490 58.573 58.100 -0.029 0.000 1.305 40 Y CB 0.478 38.918 38.460 -0.033 0.000 1.047 40 Y HN 0.270 nan 8.280 nan 0.000 0.522 41 G N 0.563 109.425 108.800 0.103 0.000 2.182 41 G HA2 -0.247 3.716 3.960 0.004 0.000 0.248 41 G HA3 -0.247 3.716 3.960 0.004 0.000 0.248 41 G C -0.377 174.562 174.900 0.066 0.000 1.042 41 G CA 0.095 45.235 45.100 0.067 0.000 0.775 41 G HN 0.101 nan 8.290 nan 0.000 0.501 42 V N 0.918 120.871 119.914 0.065 0.000 2.461 42 V HA 0.538 4.660 4.120 0.004 0.000 0.275 42 V C 1.582 177.693 176.094 0.028 0.000 1.047 42 V CA 0.750 63.078 62.300 0.046 0.000 0.955 42 V CB 1.214 33.059 31.823 0.038 0.000 0.988 42 V HN 0.729 nan 8.190 nan 0.000 0.471 43 T N -0.493 114.071 114.554 0.015 0.000 2.990 43 T HA 0.151 4.503 4.350 0.004 0.000 0.249 43 T C 0.687 175.409 174.700 0.037 0.000 1.039 43 T CA 0.558 62.668 62.100 0.017 0.000 1.036 43 T CB 0.494 69.356 68.868 -0.009 0.000 0.994 43 T HN 0.719 nan 8.240 nan 0.000 0.489 44 T N 0.264 114.835 114.554 0.029 0.000 2.993 44 T HA 0.656 5.008 4.350 0.004 0.000 0.312 44 T C -1.524 173.217 174.700 0.067 0.000 1.115 44 T CA -0.911 61.220 62.100 0.052 0.000 1.027 44 T CB 1.764 70.638 68.868 0.010 0.000 1.116 44 T HN 0.381 nan 8.240 nan 0.000 0.464 45 I N 3.799 124.421 120.570 0.088 0.000 2.603 45 I HA 0.798 4.970 4.170 0.004 0.000 0.300 45 I C -1.308 174.839 176.117 0.051 0.000 1.017 45 I CA -1.080 60.296 61.300 0.127 0.000 1.098 45 I CB 1.929 40.061 38.000 0.219 0.000 1.279 45 I HN 0.535 nan 8.210 nan 0.000 0.437 46 V N 7.361 127.305 119.914 0.050 0.000 2.326 46 V HA 0.407 4.529 4.120 0.004 0.000 0.281 46 V C 0.015 176.015 176.094 -0.156 0.000 1.015 46 V CA -0.635 61.608 62.300 -0.095 0.000 0.823 46 V CB 1.118 32.941 31.823 0.000 0.000 1.009 46 V HN 0.658 nan 8.190 nan 0.000 0.436 47 R N 3.768 124.138 120.500 -0.216 0.000 2.216 47 R HA 0.384 4.727 4.340 0.004 0.000 0.332 47 R C -0.038 176.119 176.300 -0.238 0.000 1.056 47 R CA -0.166 55.697 56.100 -0.395 0.000 0.901 47 R CB 1.379 31.533 30.300 -0.243 0.000 1.039 47 R HN 0.536 nan 8.270 nan 0.000 0.456 48 V N 4.719 124.467 119.914 -0.276 0.000 3.647 48 V HA -0.003 4.120 4.120 0.004 0.000 0.279 48 V C 0.733 176.667 176.094 -0.266 0.000 1.314 48 V CA 0.131 62.325 62.300 -0.177 0.000 1.125 48 V CB -0.570 31.134 31.823 -0.199 0.000 0.907 48 V HN 0.905 nan 8.190 nan 0.000 0.434 49 C N -0.645 118.525 119.300 -0.216 0.000 3.017 49 C HA 0.682 5.145 4.460 0.004 0.000 0.380 49 C C 0.279 175.209 174.990 -0.100 0.000 1.583 49 C CA -0.928 57.991 59.018 -0.164 0.000 1.616 49 C CB 1.204 28.883 27.740 -0.101 0.000 2.145 49 C HN 0.465 nan 8.230 nan 0.000 0.466 50 E N 1.607 121.761 120.200 -0.076 0.000 2.415 50 E HA 0.356 4.708 4.350 0.004 0.000 0.263 50 E C 0.157 176.723 176.600 -0.058 0.000 0.995 50 E CA 0.301 56.666 56.400 -0.059 0.000 0.915 50 E CB 0.329 30.000 29.700 -0.049 0.000 0.951 50 E HN 0.945 nan 8.360 nan 0.000 0.449 51 A N 3.433 126.200 122.820 -0.088 0.000 2.491 51 A HA 0.191 4.514 4.320 0.004 0.000 0.261 51 A C 0.911 178.430 177.584 -0.107 0.000 1.101 51 A CA 0.166 52.113 52.037 -0.150 0.000 0.772 51 A CB -0.256 18.642 19.000 -0.171 0.000 1.043 51 A HN 0.736 nan 8.150 nan 0.000 0.501 52 T N -0.688 113.815 114.554 -0.085 0.000 3.170 52 T HA 0.471 4.824 4.350 0.004 0.000 0.288 52 T C -0.233 174.516 174.700 0.082 0.000 0.992 52 T CA 0.328 62.430 62.100 0.003 0.000 0.909 52 T CB -0.803 68.088 68.868 0.039 0.000 1.133 52 T HN 1.184 nan 8.240 nan 0.000 0.530 53 Y N -1.970 118.289 120.300 -0.069 0.000 2.677 53 Y HA 0.754 5.307 4.550 0.004 0.000 0.334 53 Y C -2.003 173.866 175.900 -0.051 0.000 1.196 53 Y CA -1.704 56.348 58.100 -0.080 0.000 1.059 53 Y CB 0.649 39.026 38.460 -0.137 0.000 1.315 53 Y HN -0.095 nan 8.280 nan 0.000 0.455 54 D N 1.033 121.492 120.400 0.099 0.000 2.274 54 D HA 0.237 4.880 4.640 0.004 0.000 0.239 54 D C 0.861 177.226 176.300 0.109 0.000 1.104 54 D CA 0.126 54.133 54.000 0.012 0.000 0.840 54 D CB 1.950 42.765 40.800 0.025 0.000 1.100 54 D HN 0.774 nan 8.370 nan 0.000 0.477 55 T N -0.692 113.862 114.554 -0.001 0.000 3.088 55 T HA -0.125 4.228 4.350 0.004 0.000 0.259 55 T C 1.837 176.569 174.700 0.054 0.000 1.122 55 T CA 1.089 63.241 62.100 0.086 0.000 1.095 55 T CB -0.392 68.483 68.868 0.010 0.000 0.930 55 T HN 0.466 nan 8.240 nan 0.000 0.508 56 T N 1.274 115.842 114.554 0.023 0.000 2.737 56 T HA -0.140 4.213 4.350 0.004 0.000 0.269 56 T C 1.803 176.516 174.700 0.022 0.000 1.040 56 T CA 1.262 63.367 62.100 0.009 0.000 1.142 56 T CB -0.771 68.101 68.868 0.006 0.000 0.861 56 T HN 0.292 nan 8.240 nan 0.000 0.456 57 L N 0.907 122.158 121.223 0.047 0.000 2.201 57 L HA 0.158 4.500 4.340 0.004 0.000 0.212 57 L C 2.522 179.427 176.870 0.058 0.000 1.105 57 L CA 1.144 56.014 54.840 0.049 0.000 0.775 57 L CB -0.506 41.588 42.059 0.059 0.000 0.913 57 L HN 0.223 nan 8.230 nan 0.000 0.440 58 V N -0.338 119.626 119.914 0.085 0.000 2.379 58 V HA -0.181 3.942 4.120 0.004 0.000 0.245 58 V C 2.503 178.612 176.094 0.025 0.000 1.044 58 V CA 1.707 64.063 62.300 0.094 0.000 1.036 58 V CB -0.651 31.274 31.823 0.170 0.000 0.664 58 V HN 0.444 nan 8.190 nan 0.000 0.453 59 E N 0.452 120.638 120.200 -0.024 0.000 2.110 59 E HA -0.284 4.069 4.350 0.004 0.000 0.193 59 E C 2.203 178.774 176.600 -0.049 0.000 0.988 59 E CA 1.300 57.636 56.400 -0.106 0.000 0.804 59 E CB -0.208 29.396 29.700 -0.160 0.000 0.745 59 E HN 0.563 nan 8.360 nan 0.000 0.458 60 K N 0.976 121.366 120.400 -0.015 0.000 2.148 60 K HA -0.134 4.189 4.320 0.004 0.000 0.204 60 K C 1.513 178.118 176.600 0.008 0.000 1.050 60 K CA 0.920 57.207 56.287 -0.000 0.000 0.942 60 K CB 0.231 32.736 32.500 0.009 0.000 0.724 60 K HN -0.088 nan 8.250 nan 0.000 0.446 61 E N -0.493 119.715 120.200 0.014 0.000 2.502 61 E HA 0.004 4.356 4.350 0.004 0.000 0.194 61 E C 0.869 177.478 176.600 0.015 0.000 1.062 61 E CA 0.775 57.185 56.400 0.017 0.000 0.867 61 E CB 0.646 30.362 29.700 0.026 0.000 0.888 61 E HN 0.620 nan 8.360 nan 0.000 0.510 62 G N 1.130 109.937 108.800 0.012 0.000 2.179 62 G HA2 -0.249 3.714 3.960 0.004 0.000 0.220 62 G HA3 -0.249 3.714 3.960 0.004 0.000 0.220 62 G C 0.300 175.216 174.900 0.027 0.000 0.990 62 G CA -0.102 45.009 45.100 0.020 0.000 0.646 62 G HN 0.249 nan 8.290 nan 0.000 0.517 63 I N 1.608 122.189 120.570 0.018 0.000 2.359 63 I HA 0.378 4.551 4.170 0.004 0.000 0.294 63 I C 0.352 176.473 176.117 0.007 0.000 0.987 63 I CA -1.037 60.283 61.300 0.034 0.000 1.225 63 I CB 1.282 39.306 38.000 0.041 0.000 1.366 63 I HN 0.030 nan 8.210 nan 0.000 0.466 64 H N 5.754 124.836 119.070 0.020 0.000 2.502 64 H HA 0.414 4.972 4.556 0.004 0.000 0.327 64 H C -1.014 174.317 175.328 0.005 0.000 1.099 64 H CA -0.308 55.747 56.048 0.011 0.000 1.323 64 H CB 1.739 31.498 29.762 -0.006 0.000 1.450 64 H HN 0.210 nan 8.280 nan 0.000 0.502 65 V N 6.809 126.703 119.914 -0.034 0.000 2.472 65 V HA 0.267 4.389 4.120 0.004 0.000 0.290 65 V C 0.222 176.342 176.094 0.044 0.000 1.037 65 V CA -0.696 61.621 62.300 0.029 0.000 0.908 65 V CB 1.690 33.507 31.823 -0.009 0.000 0.985 65 V HN 0.525 nan 8.190 nan 0.000 0.454 66 L N 3.474 124.618 121.223 -0.133 0.000 2.372 66 L HA 0.494 4.837 4.340 0.004 0.000 0.273 66 L C -0.819 175.793 176.870 -0.429 0.000 0.989 66 L CA -0.491 54.116 54.840 -0.389 0.000 0.841 66 L CB 1.862 43.392 42.059 -0.881 0.000 1.225 66 L HN 0.514 nan 8.230 nan 0.000 0.414 67 D N 3.551 123.846 120.400 -0.176 0.000 2.468 67 D HA 0.179 4.821 4.640 0.004 0.000 0.218 67 D C -0.762 175.692 176.300 0.256 0.000 1.155 67 D CA 0.013 54.002 54.000 -0.018 0.000 0.924 67 D CB 0.448 41.268 40.800 0.033 0.000 1.029 67 D HN 0.269 nan 8.370 nan 0.000 0.515 68 W N 5.104 126.442 121.300 0.063 0.000 1.770 68 W HA 0.250 4.913 4.660 0.004 0.000 0.299 68 W C -2.213 174.384 176.519 0.130 0.000 0.803 68 W CA -2.509 54.898 57.345 0.103 0.000 2.429 68 W CB -0.391 29.155 29.460 0.144 0.000 2.381 68 W HN 0.203 nan 8.180 nan 0.000 0.496 69 P HA 0.237 nan 4.420 nan 0.000 0.269 69 P C -0.745 176.687 177.300 0.221 0.000 1.209 69 P CA 0.436 63.605 63.100 0.115 0.000 0.776 69 P CB 0.989 32.706 31.700 0.028 0.000 0.876 70 F N -1.180 118.769 119.950 -0.001 0.000 2.654 70 F HA 0.410 4.939 4.527 0.004 0.000 0.308 70 F C -0.710 175.068 175.800 -0.036 0.000 1.108 70 F CA -1.437 56.550 58.000 -0.021 0.000 0.957 70 F CB 0.439 39.419 39.000 -0.034 0.000 1.309 70 F HN 0.043 nan 8.300 nan 0.000 0.446 71 D N 2.154 122.635 120.400 0.135 0.000 2.629 71 D HA -0.075 4.568 4.640 0.004 0.000 0.228 71 D C -0.234 176.036 176.300 -0.049 0.000 1.127 71 D CA 0.814 54.831 54.000 0.028 0.000 0.855 71 D CB 0.437 41.276 40.800 0.064 0.000 1.180 71 D HN 0.627 nan 8.370 nan 0.000 0.484 72 D N 0.569 120.914 120.400 -0.092 0.000 2.450 72 D HA 0.139 4.782 4.640 0.004 0.000 0.247 72 D C 1.475 177.750 176.300 -0.042 0.000 1.162 72 D CA 1.049 54.986 54.000 -0.105 0.000 0.879 72 D CB 0.707 41.459 40.800 -0.081 0.000 1.163 72 D HN 0.571 nan 8.370 nan 0.000 0.472 73 G N 3.000 111.781 108.800 -0.032 0.000 2.550 73 G HA2 -0.279 3.683 3.960 0.004 0.000 0.233 73 G HA3 -0.279 3.683 3.960 0.004 0.000 0.233 73 G C 0.570 175.481 174.900 0.018 0.000 1.170 73 G CA 0.650 45.752 45.100 0.003 0.000 0.693 73 G HN 1.046 nan 8.290 nan 0.000 0.512 74 A N 2.816 125.656 122.820 0.034 0.000 2.425 74 A HA 0.618 4.941 4.320 0.004 0.000 0.242 74 A C -1.113 176.485 177.584 0.024 0.000 1.077 74 A CA -0.025 52.029 52.037 0.027 0.000 0.781 74 A CB 0.160 19.187 19.000 0.046 0.000 1.020 74 A HN 0.479 nan 8.150 nan 0.000 0.494 75 P HA 0.241 nan 4.420 nan 0.000 0.275 75 P C -2.674 174.339 177.300 -0.479 0.000 1.228 75 P CA -1.185 61.637 63.100 -0.463 0.000 0.786 75 P CB 0.098 31.405 31.700 -0.655 0.000 0.927 76 P HA 0.005 nan 4.420 nan 0.000 0.271 76 P C 0.293 177.288 177.300 -0.509 0.000 1.218 76 P CA 0.098 62.464 63.100 -1.223 0.000 0.780 76 P CB 0.416 31.255 31.700 -1.435 0.000 0.901 77 S N 2.015 117.493 115.700 -0.370 0.000 2.596 77 S HA 0.061 4.533 4.470 0.004 0.000 0.260 77 S C 1.322 175.845 174.600 -0.128 0.000 1.336 77 S CA -0.406 57.689 58.200 -0.176 0.000 0.993 77 S CB -0.016 63.106 63.200 -0.130 0.000 0.923 77 S HN 0.389 nan 8.310 nan 0.000 0.567 78 N N 0.930 119.593 118.700 -0.061 0.000 2.149 78 N HA -0.131 4.612 4.740 0.004 0.000 0.188 78 N C 1.807 177.280 175.510 -0.063 0.000 1.019 78 N CA 1.159 54.192 53.050 -0.027 0.000 0.857 78 N CB -0.513 37.967 38.487 -0.012 0.000 0.997 78 N HN 0.604 nan 8.380 nan 0.000 0.426 79 Q N 0.882 120.621 119.800 -0.101 0.000 2.030 79 Q HA -0.053 4.290 4.340 0.004 0.000 0.204 79 Q C 2.330 178.191 176.000 -0.232 0.000 0.986 79 Q CA 0.910 56.624 55.803 -0.148 0.000 0.843 79 Q CB -0.313 28.333 28.738 -0.153 0.000 0.904 79 Q HN 0.446 nan 8.270 nan 0.000 0.420 80 I N -0.167 120.250 120.570 -0.255 0.000 2.142 80 I HA -0.276 3.897 4.170 0.004 0.000 0.240 80 I C 2.423 178.461 176.117 -0.131 0.000 1.078 80 I CA 0.832 61.949 61.300 -0.306 0.000 1.343 80 I CB -0.437 37.419 38.000 -0.241 0.000 1.046 80 I HN -0.001 nan 8.210 nan 0.000 0.405 81 V N 1.083 120.953 119.914 -0.073 0.000 2.278 81 V HA -0.361 3.762 4.120 0.004 0.000 0.251 81 V C 2.142 178.325 176.094 0.148 0.000 1.062 81 V CA 2.227 64.577 62.300 0.082 0.000 1.038 81 V CB -0.707 31.172 31.823 0.093 0.000 0.646 81 V HN 0.442 nan 8.190 nan 0.000 0.447 82 D N -0.264 120.161 120.400 0.042 0.000 2.104 82 D HA -0.165 4.478 4.640 0.004 0.000 0.194 82 D C 1.949 178.254 176.300 0.007 0.000 0.994 82 D CA 1.544 55.562 54.000 0.030 0.000 0.830 82 D CB -0.383 40.408 40.800 -0.016 0.000 0.959 82 D HN 0.459 nan 8.370 nan 0.000 0.452 83 D N -0.106 120.221 120.400 -0.122 0.000 2.117 83 D HA -0.128 4.514 4.640 0.004 0.000 0.198 83 D C 1.928 178.310 176.300 0.138 0.000 0.982 83 D CA 0.393 54.287 54.000 -0.177 0.000 0.828 83 D CB -0.369 39.972 40.800 -0.766 0.000 0.967 83 D HN 0.413 nan 8.370 nan 0.000 0.464 84 W N 1.823 123.185 121.300 0.105 0.000 2.358 84 W HA -0.140 4.523 4.660 0.006 0.000 0.303 84 W C 1.636 178.323 176.519 0.279 0.000 1.208 84 W CA 0.678 58.282 57.345 0.431 0.000 1.274 84 W CB -0.405 29.273 29.460 0.364 0.000 1.138 84 W HN -0.042 nan 8.180 nan 0.000 0.515 85 L N 0.858 122.121 121.223 0.065 0.000 2.156 85 L HA -0.191 4.151 4.340 0.004 0.000 0.208 85 L C 2.917 179.765 176.870 -0.038 0.000 1.095 85 L CA 1.444 56.263 54.840 -0.036 0.000 0.770 85 L CB -0.921 41.219 42.059 0.135 0.000 0.914 85 L HN -0.028 nan 8.230 nan 0.000 0.439 86 S N 0.353 116.061 115.700 0.014 0.000 2.357 86 S HA -0.173 4.299 4.470 0.004 0.000 0.221 86 S C 1.951 176.545 174.600 -0.009 0.000 1.031 86 S CA 1.129 59.339 58.200 0.017 0.000 0.982 86 S CB -0.160 63.062 63.200 0.036 0.000 0.853 86 S HN 0.304 nan 8.310 nan 0.000 0.458 87 L N 1.639 122.867 121.223 0.009 0.000 2.042 87 L HA -0.012 4.331 4.340 0.004 0.000 0.210 87 L C 2.300 179.054 176.870 -0.192 0.000 1.076 87 L CA 1.632 56.445 54.840 -0.045 0.000 0.749 87 L CB -0.693 41.396 42.059 0.050 0.000 0.893 87 L HN 0.215 nan 8.230 nan 0.000 0.432 88 V N 0.100 119.852 119.914 -0.271 0.000 2.255 88 V HA -0.354 3.768 4.120 0.004 0.000 0.247 88 V C 2.679 178.781 176.094 0.013 0.000 1.051 88 V CA 2.318 64.509 62.300 -0.181 0.000 1.018 88 V CB -0.658 31.075 31.823 -0.150 0.000 0.641 88 V HN 0.572 nan 8.190 nan 0.000 0.445 89 K N -0.349 120.062 120.400 0.018 0.000 2.103 89 K HA -0.185 4.137 4.320 0.004 0.000 0.207 89 K C 1.997 178.610 176.600 0.022 0.000 1.048 89 K CA 1.872 58.192 56.287 0.054 0.000 0.930 89 K CB -0.192 32.329 32.500 0.035 0.000 0.716 89 K HN 0.470 nan 8.250 nan 0.000 0.444 90 I N 0.252 120.802 120.570 -0.033 0.000 2.206 90 I HA -0.190 3.983 4.170 0.004 0.000 0.239 90 I C 2.355 178.413 176.117 -0.099 0.000 1.078 90 I CA 0.698 61.969 61.300 -0.049 0.000 1.367 90 I CB -0.264 37.707 38.000 -0.048 0.000 1.078 90 I HN 0.042 nan 8.210 nan 0.000 0.413 91 K N 1.361 121.635 120.400 -0.209 0.000 2.034 91 K HA -0.187 4.136 4.320 0.004 0.000 0.214 91 K C 1.822 178.227 176.600 -0.325 0.000 1.051 91 K CA 2.052 58.143 56.287 -0.327 0.000 0.931 91 K CB -0.630 31.552 32.500 -0.530 0.000 0.715 91 K HN 0.184 nan 8.250 nan 0.000 0.446 92 F N -0.440 119.461 119.950 -0.082 0.000 2.451 92 F HA -0.085 4.444 4.527 0.004 0.000 0.299 92 F C 2.320 178.083 175.800 -0.061 0.000 1.101 92 F CA 0.702 58.650 58.000 -0.086 0.000 1.436 92 F CB -0.041 38.891 39.000 -0.114 0.000 1.074 92 F HN 0.015 nan 8.300 nan 0.000 0.553 93 R N 0.784 121.326 120.500 0.070 0.000 2.057 93 R HA -0.047 4.296 4.340 0.004 0.000 0.224 93 R C 1.985 178.291 176.300 0.009 0.000 1.136 93 R CA 1.325 57.448 56.100 0.037 0.000 0.968 93 R CB -0.351 29.960 30.300 0.019 0.000 0.863 93 R HN 0.181 nan 8.270 nan 0.000 0.433 94 E N -0.074 120.115 120.200 -0.019 0.000 2.077 94 E HA -0.172 4.181 4.350 0.004 0.000 0.193 94 E C 0.069 176.658 176.600 -0.019 0.000 0.989 94 E CA 1.121 57.506 56.400 -0.026 0.000 0.800 94 E CB 0.160 29.832 29.700 -0.047 0.000 0.746 94 E HN 0.279 nan 8.360 nan 0.000 0.452 95 E N 0.664 120.850 120.200 -0.024 0.000 3.037 95 E HA 0.186 4.538 4.350 0.004 0.000 0.220 95 E C -2.658 173.959 176.600 0.029 0.000 1.142 95 E CA -2.357 54.038 56.400 -0.008 0.000 0.888 95 E CB 1.004 30.687 29.700 -0.028 0.000 1.329 95 E HN -0.096 nan 8.360 nan 0.000 0.409 96 P HA 0.029 nan 4.420 nan 0.000 0.264 96 P C 0.600 177.933 177.300 0.055 0.000 1.183 96 P CA 1.207 64.343 63.100 0.059 0.000 0.763 96 P CB 0.777 32.495 31.700 0.030 0.000 0.807 97 G N 1.109 109.952 108.800 0.071 0.000 2.176 97 G HA2 -0.273 3.690 3.960 0.004 0.000 0.253 97 G HA3 -0.273 3.690 3.960 0.004 0.000 0.253 97 G C 0.475 175.421 174.900 0.077 0.000 0.979 97 G CA 0.016 45.148 45.100 0.053 0.000 0.641 97 G HN 0.831 nan 8.290 nan 0.000 0.530 98 C N -1.036 118.333 119.300 0.115 0.000 2.574 98 C HA 0.898 5.360 4.460 0.004 0.000 0.335 98 C C 1.190 176.282 174.990 0.170 0.000 1.493 98 C CA -0.758 58.318 59.018 0.096 0.000 2.217 98 C CB 1.186 28.941 27.740 0.025 0.000 2.056 98 C HN 1.402 nan 8.230 nan 0.000 0.607 99 C N 0.866 120.237 119.300 0.119 0.000 2.609 99 C HA 0.728 5.190 4.460 0.004 0.000 0.313 99 C C -0.706 174.339 174.990 0.091 0.000 1.175 99 C CA -0.570 58.537 59.018 0.148 0.000 1.434 99 C CB -0.249 27.563 27.740 0.120 0.000 2.005 99 C HN 0.877 nan 8.230 nan 0.000 0.471 100 I N 5.354 126.005 120.570 0.135 0.000 2.339 100 I HA 0.501 4.674 4.170 0.004 0.000 0.290 100 I C 0.801 177.103 176.117 0.309 0.000 0.994 100 I CA -0.082 61.315 61.300 0.161 0.000 1.191 100 I CB 1.560 39.654 38.000 0.156 0.000 1.343 100 I HN 0.894 nan 8.210 nan 0.000 0.458 101 A N 6.911 129.865 122.820 0.223 0.000 2.327 101 A HA 0.764 5.087 4.320 0.004 0.000 0.283 101 A C -0.436 177.320 177.584 0.286 0.000 1.127 101 A CA -0.323 51.849 52.037 0.225 0.000 0.810 101 A CB 0.776 19.864 19.000 0.148 0.000 1.066 101 A HN 0.493 nan 8.150 nan 0.000 0.492 102 V N 2.364 122.439 119.914 0.268 0.000 2.841 102 V HA 0.688 4.811 4.120 0.004 0.000 0.310 102 V C -0.753 175.459 176.094 0.196 0.000 1.090 102 V CA -0.562 61.850 62.300 0.188 0.000 0.930 102 V CB 1.803 33.691 31.823 0.109 0.000 1.014 102 V HN 1.339 nan 8.190 nan 0.000 0.425 103 H N 0.886 120.001 119.070 0.074 0.000 3.086 103 H HA 0.804 5.362 4.556 0.004 0.000 0.353 103 H C -0.598 174.738 175.328 0.012 0.000 1.134 103 H CA 0.042 56.129 56.048 0.065 0.000 1.248 103 H CB 1.562 31.410 29.762 0.143 0.000 1.878 103 H HN 0.665 nan 8.280 nan 0.000 0.527 104 S N 1.856 117.651 115.700 0.159 0.000 3.831 104 S HA 0.458 4.931 4.470 0.004 0.000 0.222 104 S C 0.604 175.306 174.600 0.170 0.000 1.036 104 S CA -0.006 58.221 58.200 0.044 0.000 1.519 104 S CB 0.321 63.470 63.200 -0.086 0.000 1.039 104 S HN 0.356 nan 8.310 nan 0.000 0.690 105 V N 0.739 120.675 119.914 0.038 0.000 2.490 105 V HA 0.307 4.430 4.120 0.004 0.000 0.238 105 V C 2.562 178.663 176.094 0.012 0.000 1.056 105 V CA 1.369 63.685 62.300 0.026 0.000 1.075 105 V CB -0.878 30.936 31.823 -0.015 0.000 0.746 105 V HN 0.882 nan 8.190 nan 0.000 0.479 106 A N -0.834 121.980 122.820 -0.010 0.000 2.115 106 A HA 0.438 4.761 4.320 0.004 0.000 0.211 106 A C 1.899 179.476 177.584 -0.013 0.000 1.169 106 A CA 1.094 53.123 52.037 -0.013 0.000 0.787 106 A CB -0.054 18.928 19.000 -0.029 0.000 0.858 106 A HN 1.299 nan 8.150 nan 0.000 0.474 107 G N -1.027 107.761 108.800 -0.019 0.000 2.143 107 G HA2 -0.229 3.734 3.960 0.004 0.000 0.248 107 G HA3 -0.229 3.734 3.960 0.004 0.000 0.248 107 G C 0.598 175.442 174.900 -0.092 0.000 0.991 107 G CA 0.570 45.651 45.100 -0.032 0.000 0.689 107 G HN 0.477 nan 8.290 nan 0.000 0.522 108 L N -0.861 120.298 121.223 -0.107 0.000 2.638 108 L HA 0.422 4.765 4.340 0.004 0.000 0.232 108 L C 2.200 178.951 176.870 -0.197 0.000 1.099 108 L CA 0.922 55.664 54.840 -0.164 0.000 0.883 108 L CB 0.232 42.224 42.059 -0.112 0.000 1.136 108 L HN 0.336 nan 8.230 nan 0.000 0.492 109 G N -0.473 108.250 108.800 -0.128 0.000 2.474 109 G HA2 0.071 4.034 3.960 0.004 0.000 0.205 109 G HA3 0.071 4.034 3.960 0.004 0.000 0.205 109 G C 1.191 176.065 174.900 -0.043 0.000 1.934 109 G CA -0.139 44.919 45.100 -0.071 0.000 0.713 109 G HN -0.097 nan 8.290 nan 0.000 0.773 110 R N 0.687 121.134 120.500 -0.087 0.000 2.112 110 R HA -0.143 4.200 4.340 0.004 0.000 0.242 110 R C 2.896 179.160 176.300 -0.060 0.000 1.137 110 R CA 1.831 57.876 56.100 -0.093 0.000 0.944 110 R CB -0.595 29.418 30.300 -0.478 0.000 0.857 110 R HN 0.352 nan 8.270 nan 0.000 0.435 111 A N 1.542 124.292 122.820 -0.117 0.000 1.865 111 A HA -0.109 4.213 4.320 0.004 0.000 0.217 111 A C -0.395 177.113 177.584 -0.128 0.000 1.191 111 A CA 1.481 53.444 52.037 -0.123 0.000 0.623 111 A CB -1.553 17.405 19.000 -0.070 0.000 0.826 111 A HN 0.255 nan 8.150 nan 0.000 0.444 112 P HA -0.060 nan 4.420 nan 0.000 0.222 112 P C 1.510 178.868 177.300 0.097 0.000 1.147 112 P CA 1.181 64.225 63.100 -0.094 0.000 0.790 112 P CB -0.195 31.303 31.700 -0.337 0.000 0.780 113 V N 0.404 120.399 119.914 0.135 0.000 2.358 113 V HA -0.202 3.920 4.120 0.004 0.000 0.246 113 V C 2.777 178.868 176.094 -0.005 0.000 1.047 113 V CA 1.485 63.911 62.300 0.210 0.000 1.035 113 V CB -1.138 30.795 31.823 0.184 0.000 0.658 113 V HN 0.031 nan 8.190 nan 0.000 0.452 114 L N -0.479 120.611 121.223 -0.221 0.000 2.056 114 L HA -0.136 4.206 4.340 0.004 0.000 0.207 114 L C 2.528 179.180 176.870 -0.363 0.000 1.078 114 L CA 1.153 55.627 54.840 -0.610 0.000 0.749 114 L CB -0.675 40.573 42.059 -1.352 0.000 0.901 114 L HN 0.204 nan 8.230 nan 0.000 0.433 115 V N 0.312 120.045 119.914 -0.301 0.000 2.332 115 V HA -0.333 3.790 4.120 0.004 0.000 0.248 115 V C 2.784 178.865 176.094 -0.022 0.000 1.055 115 V CA 1.896 64.048 62.300 -0.247 0.000 1.038 115 V CB -0.902 30.805 31.823 -0.193 0.000 0.651 115 V HN 0.496 nan 8.190 nan 0.000 0.450 116 A N -0.251 122.615 122.820 0.077 0.000 1.858 116 A HA -0.184 4.138 4.320 0.004 0.000 0.216 116 A C 2.219 179.847 177.584 0.072 0.000 1.190 116 A CA 1.943 54.055 52.037 0.126 0.000 0.617 116 A CB -0.630 18.467 19.000 0.161 0.000 0.827 116 A HN 0.486 nan 8.150 nan 0.000 0.443 117 L N -0.750 120.481 121.223 0.014 0.000 2.043 117 L HA -0.295 4.047 4.340 0.004 0.000 0.212 117 L C 3.126 180.095 176.870 0.165 0.000 1.075 117 L CA 1.284 56.096 54.840 -0.045 0.000 0.752 117 L CB -0.653 41.339 42.059 -0.112 0.000 0.891 117 L HN 0.490 nan 8.230 nan 0.000 0.432 118 A N 0.206 123.217 122.820 0.318 0.000 1.858 118 A HA -0.190 4.133 4.320 0.004 0.000 0.216 118 A C 2.226 179.984 177.584 0.291 0.000 1.190 118 A CA 1.558 53.812 52.037 0.362 0.000 0.617 118 A CB -0.788 18.471 19.000 0.432 0.000 0.827 118 A HN 0.369 nan 8.150 nan 0.000 0.443 119 L N -0.469 120.908 121.223 0.256 0.000 2.079 119 L HA -0.225 4.117 4.340 0.004 0.000 0.210 119 L C 2.525 179.508 176.870 0.188 0.000 1.081 119 L CA 1.394 56.379 54.840 0.241 0.000 0.752 119 L CB -0.686 41.457 42.059 0.141 0.000 0.896 119 L HN 0.419 nan 8.230 nan 0.000 0.433 120 I N -0.482 120.183 120.570 0.158 0.000 2.163 120 I HA -0.228 3.945 4.170 0.004 0.000 0.240 120 I C 2.408 178.641 176.117 0.194 0.000 1.081 120 I CA 1.158 62.556 61.300 0.163 0.000 1.353 120 I CB -0.451 37.663 38.000 0.190 0.000 1.054 120 I HN 0.266 nan 8.210 nan 0.000 0.407 121 E N 1.066 121.400 120.200 0.223 0.000 2.401 121 E HA -0.127 4.226 4.350 0.004 0.000 0.199 121 E C 2.072 178.769 176.600 0.161 0.000 1.023 121 E CA 1.059 57.579 56.400 0.199 0.000 0.859 121 E CB -0.285 29.543 29.700 0.213 0.000 0.780 121 E HN 0.593 nan 8.360 nan 0.000 0.523 122 G N 0.731 109.645 108.800 0.190 0.000 2.813 122 G HA2 0.224 4.187 3.960 0.004 0.000 0.209 122 G HA3 0.224 4.187 3.960 0.004 0.000 0.209 122 G C 0.730 175.740 174.900 0.183 0.000 1.150 122 G CA 0.450 45.658 45.100 0.180 0.000 0.785 122 G HN 0.469 nan 8.290 nan 0.000 0.535 126 Y N 1.422 121.709 120.300 -0.022 0.000 2.151 126 Y HA -0.255 4.297 4.550 0.003 0.000 0.284 126 Y C 1.419 177.282 175.900 -0.062 0.000 1.166 126 Y CA 2.033 60.105 58.100 -0.047 0.000 1.163 126 Y CB -0.253 38.175 38.460 -0.053 0.000 0.974 126 Y HN 0.681 nan 8.280 nan 0.000 0.511 127 E N 0.799 120.363 120.200 -1.060 0.000 2.085 127 E HA -0.184 4.168 4.350 0.004 0.000 0.194 127 E C 1.605 178.007 176.600 -0.330 0.000 0.994 127 E CA 1.719 57.627 56.400 -0.821 0.000 0.801 127 E CB -0.528 28.803 29.700 -0.615 0.000 0.743 127 E HN 0.592 nan 8.360 nan 0.000 0.453 128 D N 0.349 120.614 120.400 -0.227 0.000 2.097 128 D HA -0.119 4.523 4.640 0.004 0.000 0.195 128 D C 1.893 178.157 176.300 -0.059 0.000 0.989 128 D CA 1.759 55.682 54.000 -0.128 0.000 0.827 128 D CB -0.443 40.263 40.800 -0.158 0.000 0.966 128 D HN 0.252 nan 8.370 nan 0.000 0.456 129 A N 0.256 123.037 122.820 -0.065 0.000 1.902 129 A HA -0.141 4.182 4.320 0.004 0.000 0.217 129 A C 2.428 180.090 177.584 0.129 0.000 1.181 129 A CA 1.207 53.266 52.037 0.038 0.000 0.623 129 A CB -0.768 18.254 19.000 0.037 0.000 0.818 129 A HN 0.152 nan 8.150 nan 0.000 0.443 130 V N 0.025 119.952 119.914 0.021 0.000 2.343 130 V HA -0.256 3.867 4.120 0.004 0.000 0.247 130 V C 2.749 178.956 176.094 0.187 0.000 1.051 130 V CA 2.049 64.394 62.300 0.074 0.000 1.036 130 V CB -0.695 31.067 31.823 -0.102 0.000 0.654 130 V HN 0.557 nan 8.190 nan 0.000 0.451 131 Q N -1.205 118.652 119.800 0.094 0.000 2.079 131 Q HA -0.145 4.197 4.340 0.004 0.000 0.200 131 Q C 2.144 178.231 176.000 0.144 0.000 0.974 131 Q CA 1.531 57.394 55.803 0.100 0.000 0.840 131 Q CB -0.524 28.245 28.738 0.051 0.000 0.898 131 Q HN 0.615 nan 8.270 nan 0.000 0.430 132 F N 1.360 121.313 119.950 0.004 0.000 2.126 132 F HA -0.198 4.332 4.527 0.004 0.000 0.299 132 F C 2.103 177.930 175.800 0.044 0.000 1.096 132 F CA 1.169 59.169 58.000 -0.000 0.000 1.255 132 F CB -0.170 38.800 39.000 -0.050 0.000 0.997 132 F HN -0.026 nan 8.300 nan 0.000 0.479 133 I N -0.674 120.008 120.570 0.188 0.000 2.406 133 I HA -0.211 3.961 4.170 0.004 0.000 0.249 133 I C 2.375 178.503 176.117 0.019 0.000 1.122 133 I CA 0.871 62.232 61.300 0.101 0.000 1.431 133 I CB -0.426 37.704 38.000 0.217 0.000 1.087 133 I HN -0.004 nan 8.210 nan 0.000 0.424 134 R N 0.307 120.854 120.500 0.078 0.000 2.189 134 R HA -0.142 4.201 4.340 0.004 0.000 0.223 134 R C 2.159 178.448 176.300 -0.019 0.000 1.092 134 R CA 0.715 56.832 56.100 0.030 0.000 0.989 134 R CB -0.160 30.195 30.300 0.091 0.000 0.876 134 R HN 0.387 nan 8.270 nan 0.000 0.457 135 Q N 0.227 119.999 119.800 -0.047 0.000 2.364 135 Q HA -0.120 4.223 4.340 0.004 0.000 0.207 135 Q C 0.985 176.929 176.000 -0.093 0.000 0.970 135 Q CA 1.242 56.999 55.803 -0.076 0.000 0.888 135 Q CB 0.357 29.022 28.738 -0.121 0.000 0.951 135 Q HN 0.023 nan 8.270 nan 0.000 0.469 136 K N -0.629 119.709 120.400 -0.103 0.000 2.370 136 K HA 0.087 4.410 4.320 0.004 0.000 0.194 136 K C 0.135 176.692 176.600 -0.072 0.000 1.070 136 K CA 0.231 56.461 56.287 -0.095 0.000 0.998 136 K CB 0.755 33.186 32.500 -0.115 0.000 0.911 136 K HN -0.191 nan 8.250 nan 0.000 0.533 137 R N 0.416 120.871 120.500 -0.075 0.000 2.721 137 R HA 0.306 4.648 4.340 0.004 0.000 0.272 137 R C 0.254 176.506 176.300 -0.079 0.000 1.721 137 R CA -0.277 55.773 56.100 -0.084 0.000 1.325 137 R CB -0.062 30.167 30.300 -0.119 0.000 1.271 137 R HN -0.053 nan 8.270 nan 0.000 0.556 138 R N 2.159 122.627 120.500 -0.053 0.000 2.335 138 R HA -0.203 4.139 4.340 0.004 0.000 0.219 138 R C 0.519 176.799 176.300 -0.034 0.000 1.088 138 R CA 2.584 58.663 56.100 -0.034 0.000 0.828 138 R CB -0.593 29.692 30.300 -0.026 0.000 0.902 138 R HN 0.653 nan 8.270 nan 0.000 0.409 139 G N -1.462 107.312 108.800 -0.044 0.000 3.636 139 G HA2 0.395 4.357 3.960 0.004 0.000 0.260 139 G HA3 0.395 4.357 3.960 0.004 0.000 0.260 139 G C 0.433 175.273 174.900 -0.100 0.000 1.014 139 G CA 0.275 45.352 45.100 -0.037 0.000 1.797 139 G HN 0.567 nan 8.290 nan 0.000 0.637 140 A N 0.544 123.253 122.820 -0.186 0.000 2.172 140 A HA 0.474 4.797 4.320 0.004 0.000 0.216 140 A C 0.294 177.383 177.584 -0.825 0.000 1.154 140 A CA 0.497 52.218 52.037 -0.526 0.000 0.701 140 A CB -0.173 18.402 19.000 -0.708 0.000 0.789 140 A HN 0.432 nan 8.150 nan 0.000 0.465 141 F N -1.491 118.475 119.950 0.026 0.000 2.645 141 F HA 0.405 4.933 4.527 0.003 0.000 0.310 141 F C -0.211 175.609 175.800 0.033 0.000 1.102 141 F CA -1.321 56.700 58.000 0.035 0.000 0.952 141 F CB 1.318 40.353 39.000 0.058 0.000 1.326 141 F HN 0.130 nan 8.300 nan 0.000 0.456 142 N N -0.853 117.988 118.700 0.236 0.000 2.483 142 N HA 0.360 5.103 4.740 0.004 0.000 0.285 142 N C 0.202 175.792 175.510 0.134 0.000 1.210 142 N CA -0.695 52.439 53.050 0.139 0.000 0.931 142 N CB 1.016 39.554 38.487 0.085 0.000 1.220 142 N HN 0.422 nan 8.380 nan 0.000 0.542 143 S N -0.204 115.552 115.700 0.092 0.000 2.374 143 S HA -0.221 4.252 4.470 0.004 0.000 0.227 143 S C 1.454 176.098 174.600 0.072 0.000 1.037 143 S CA 1.590 59.835 58.200 0.076 0.000 1.024 143 S CB -0.418 62.815 63.200 0.056 0.000 0.861 143 S HN 0.734 nan 8.310 nan 0.000 0.456 144 K N 0.922 121.364 120.400 0.070 0.000 2.057 144 K HA -0.133 4.190 4.320 0.004 0.000 0.207 144 K C 2.266 178.924 176.600 0.096 0.000 1.049 144 K CA 1.390 57.718 56.287 0.068 0.000 0.931 144 K CB -0.121 32.410 32.500 0.052 0.000 0.714 144 K HN 0.381 nan 8.250 nan 0.000 0.440 145 Q N 0.172 120.044 119.800 0.119 0.000 2.167 145 Q HA -0.092 4.251 4.340 0.004 0.000 0.202 145 Q C 2.094 178.166 176.000 0.121 0.000 0.970 145 Q CA 1.077 56.977 55.803 0.162 0.000 0.855 145 Q CB 0.027 28.915 28.738 0.250 0.000 0.911 145 Q HN 0.333 nan 8.270 nan 0.000 0.438 146 L N 0.195 121.461 121.223 0.071 0.000 2.109 146 L HA -0.123 4.219 4.340 0.004 0.000 0.207 146 L C 2.270 179.118 176.870 -0.037 0.000 1.086 146 L CA 0.738 55.571 54.840 -0.011 0.000 0.760 146 L CB -0.278 41.808 42.059 0.044 0.000 0.910 146 L HN 0.333 nan 8.230 nan 0.000 0.437 147 L N -1.089 120.137 121.223 0.006 0.000 2.141 147 L HA -0.260 4.083 4.340 0.004 0.000 0.209 147 L C 2.600 179.451 176.870 -0.031 0.000 1.094 147 L CA 1.333 56.154 54.840 -0.031 0.000 0.763 147 L CB -0.251 41.815 42.059 0.013 0.000 0.908 147 L HN 0.281 nan 8.230 nan 0.000 0.437 148 Y N 0.629 120.881 120.300 -0.079 0.000 2.133 148 Y HA -0.241 4.311 4.550 0.004 0.000 0.287 148 Y C 2.297 178.144 175.900 -0.087 0.000 1.134 148 Y CA 1.657 59.721 58.100 -0.060 0.000 1.133 148 Y CB -0.331 38.110 38.460 -0.031 0.000 0.987 148 Y HN 0.043 nan 8.280 nan 0.000 0.502 149 L N 0.329 121.441 121.223 -0.185 0.000 2.275 149 L HA -0.161 4.181 4.340 0.004 0.000 0.215 149 L C 2.490 179.079 176.870 -0.469 0.000 1.119 149 L CA 1.618 56.275 54.840 -0.305 0.000 0.790 149 L CB -0.492 41.469 42.059 -0.163 0.000 0.919 149 L HN 0.378 nan 8.230 nan 0.000 0.443 150 E N 0.790 120.595 120.200 -0.658 0.000 2.112 150 E HA -0.159 4.193 4.350 0.004 0.000 0.190 150 E C 1.649 177.953 176.600 -0.493 0.000 0.979 150 E CA 0.747 56.534 56.400 -1.023 0.000 0.814 150 E CB 0.275 29.469 29.700 -0.844 0.000 0.762 150 E HN 0.429 nan 8.360 nan 0.000 0.460 151 K N -0.209 119.997 120.400 -0.324 0.000 2.444 151 K HA -0.024 4.299 4.320 0.004 0.000 0.193 151 K C 0.057 176.532 176.600 -0.209 0.000 1.024 151 K CA -0.242 55.916 56.287 -0.215 0.000 1.077 151 K CB 0.082 32.494 32.500 -0.147 0.000 0.833 151 K HN 0.100 nan 8.250 nan 0.000 0.517 152 Y N 2.656 122.719 120.300 -0.394 0.000 2.442 152 Y HA 0.014 4.566 4.550 0.004 0.000 0.330 152 Y C -0.353 175.424 175.900 -0.205 0.000 1.129 152 Y CA -0.395 57.484 58.100 -0.369 0.000 1.365 152 Y CB 0.490 38.663 38.460 -0.478 0.000 1.233 152 Y HN -0.148 nan 8.280 nan 0.000 0.529 153 R N 8.174 128.123 120.500 -0.919 0.000 2.246 153 R HA 0.278 4.621 4.340 0.004 0.000 0.332 153 R C -2.541 173.215 176.300 -0.906 0.000 0.974 153 R CA -2.028 53.669 56.100 -0.671 0.000 0.837 153 R CB 0.624 30.693 30.300 -0.385 0.000 1.145 153 R HN 0.560 nan 8.270 nan 0.000 0.467 154 P HA -0.060 nan 4.420 nan 0.000 0.260 154 P C -0.685 176.530 177.300 -0.142 0.000 1.185 154 P CA 0.360 63.340 63.100 -0.200 0.000 0.763 154 P CB 0.651 32.361 31.700 0.016 0.000 0.776 155 K N 0.000 120.362 120.400 -0.064 0.000 2.780 155 K HA 0.000 4.323 4.320 0.004 0.000 0.191 155 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 155 K CB 0.000 32.514 32.500 0.024 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543