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 2wdp_1_A DATA FIRST_RESID 31 DATA SEQUENCE FDPAEKYKMD HRRRGIALIF NHERFFWHLT LPERRGTCAD RDNLTRRFSD DATA SEQUENCE LGFEVKCFND LKAEELLLKI HEVSTVSHAD ADCFVCVFLS HGEGNHIYAY DATA SEQUENCE DAKIEIQTLT GLFKGDKCHS LVGKPKIFII QACRGXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXL PAGADFLMCY SVAEGYYSHR ETVNGSWYIQ DATA SEQUENCE DLCEMLGKYG SSLEFTELLT LVNRKVSQRR VXXXXXPSAI GKKQVPCFAS DATA SEQUENCE MLTKKLHFFP KSN 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.798 175.800 -0.003 0.000 0.967 31 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 31 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 32 D N 7.831 127.906 120.400 -0.541 0.000 2.469 32 D HA 0.503 5.143 4.640 0.000 0.000 0.251 32 D C -2.124 173.956 176.300 -0.366 0.000 1.173 32 D CA -2.331 51.493 54.000 -0.293 0.000 0.882 32 D CB 2.213 42.894 40.800 -0.198 0.000 1.129 32 D HN 0.189 nan 8.370 nan 0.000 0.549 33 P HA -0.037 nan 4.420 nan 0.000 0.220 33 P C 0.608 177.882 177.300 -0.045 0.000 1.144 33 P CA 0.780 63.869 63.100 -0.019 0.000 0.800 33 P CB 0.293 32.039 31.700 0.076 0.000 0.772 34 A N -0.921 121.864 122.820 -0.058 0.000 2.423 34 A HA 0.089 4.410 4.320 0.000 0.000 0.246 34 A C 0.812 178.365 177.584 -0.050 0.000 1.278 34 A CA -0.313 51.708 52.037 -0.025 0.000 0.903 34 A CB -0.871 18.131 19.000 0.003 0.000 0.997 34 A HN 0.146 nan 8.150 nan 0.000 0.510 35 E N 1.754 121.877 120.200 -0.129 0.000 2.413 35 E HA 0.202 4.552 4.350 0.000 0.000 0.263 35 E C -0.110 176.423 176.600 -0.112 0.000 1.015 35 E CA 0.069 56.382 56.400 -0.145 0.000 0.916 35 E CB 0.371 29.927 29.700 -0.241 0.000 0.947 35 E HN 0.543 nan 8.360 nan 0.000 0.440 36 K N 2.795 123.150 120.400 -0.074 0.000 2.443 36 K HA 0.247 4.567 4.320 0.000 0.000 0.251 36 K C -1.182 175.384 176.600 -0.056 0.000 0.972 36 K CA -0.918 55.353 56.287 -0.028 0.000 0.833 36 K CB 0.725 33.305 32.500 0.134 0.000 1.317 36 K HN 0.296 nan 8.250 nan 0.000 0.441 37 Y N 1.672 121.973 120.300 0.002 0.000 2.702 37 Y HA -0.010 4.541 4.550 0.000 0.000 0.336 37 Y C 0.380 176.299 175.900 0.031 0.000 1.235 37 Y CA 0.347 58.451 58.100 0.006 0.000 1.492 37 Y CB 0.581 39.027 38.460 -0.025 0.000 1.308 37 Y HN 0.336 nan 8.280 nan 0.000 0.589 38 K N 4.180 124.712 120.400 0.219 0.000 2.338 38 K HA 0.145 4.466 4.320 0.000 0.000 0.290 38 K C -0.264 176.457 176.600 0.202 0.000 1.069 38 K CA 0.090 56.466 56.287 0.148 0.000 0.941 38 K CB 0.291 32.841 32.500 0.084 0.000 1.023 38 K HN 0.526 nan 8.250 nan 0.000 0.477 39 M N 3.448 123.143 119.600 0.158 0.000 2.972 39 M HA 0.043 4.523 4.480 0.000 0.000 0.323 39 M C -0.302 176.085 176.300 0.144 0.000 1.213 39 M CA -0.178 55.228 55.300 0.177 0.000 0.935 39 M CB -0.109 32.562 32.600 0.118 0.000 1.289 39 M HN 0.476 nan 8.290 nan 0.000 0.525 40 D N -1.462 118.975 120.400 0.062 0.000 2.670 40 D HA 0.123 4.763 4.640 0.000 0.000 0.255 40 D C 0.298 176.540 176.300 -0.096 0.000 1.286 40 D CA -0.200 53.787 54.000 -0.020 0.000 0.830 40 D CB -0.150 40.615 40.800 -0.058 0.000 1.065 40 D HN 0.277 nan 8.370 nan 0.000 0.486 41 H N 0.302 119.382 119.070 0.017 0.000 2.597 41 H HA 0.196 4.752 4.556 0.001 0.000 0.370 41 H C 1.326 176.654 175.328 0.001 0.000 1.281 41 H CA -0.389 55.666 56.048 0.012 0.000 1.422 41 H CB 1.717 31.488 29.762 0.015 0.000 1.524 41 H HN 0.015 nan 8.280 nan 0.000 0.607 42 R N 0.452 121.030 120.500 0.131 0.000 2.103 42 R HA -0.095 4.245 4.340 0.000 0.000 0.242 42 R C 0.031 176.357 176.300 0.044 0.000 1.142 42 R CA 1.436 57.574 56.100 0.063 0.000 0.960 42 R CB 0.263 30.593 30.300 0.050 0.000 0.858 42 R HN 0.525 nan 8.270 nan 0.000 0.439 43 R N -0.827 119.701 120.500 0.046 0.000 2.740 43 R HA 0.186 4.527 4.340 0.000 0.000 0.282 43 R C 0.440 176.711 176.300 -0.049 0.000 0.969 43 R CA -0.823 55.273 56.100 -0.008 0.000 0.918 43 R CB 1.414 31.707 30.300 -0.012 0.000 1.175 43 R HN -0.040 nan 8.270 nan 0.000 0.464 44 R N 1.003 121.417 120.500 -0.145 0.000 2.073 44 R HA -0.028 4.312 4.340 0.000 0.000 0.234 44 R C 0.474 176.603 176.300 -0.283 0.000 1.134 44 R CA 2.052 57.963 56.100 -0.315 0.000 0.952 44 R CB -0.261 29.644 30.300 -0.658 0.000 0.850 44 R HN 0.935 nan 8.270 nan 0.000 0.433 45 G N -1.964 106.739 108.800 -0.160 0.000 2.347 45 G HA2 0.004 3.964 3.960 0.000 0.000 0.341 45 G HA3 0.004 3.964 3.960 0.000 0.000 0.341 45 G C -1.127 173.859 174.900 0.144 0.000 1.287 45 G CA -0.479 44.637 45.100 0.026 0.000 0.984 45 G HN 0.135 nan 8.290 nan 0.000 0.526 46 I N 1.128 121.834 120.570 0.226 0.000 2.472 46 I HA 0.553 4.723 4.170 0.000 0.000 0.290 46 I C 0.875 176.961 176.117 -0.051 0.000 1.016 46 I CA -0.234 61.167 61.300 0.168 0.000 1.348 46 I CB 1.728 39.882 38.000 0.257 0.000 1.417 46 I HN 0.905 nan 8.210 nan 0.000 0.521 47 A N 7.595 130.285 122.820 -0.216 0.000 2.293 47 A HA 0.524 4.844 4.320 0.000 0.000 0.312 47 A C -0.758 176.534 177.584 -0.487 0.000 1.309 47 A CA -0.461 51.157 52.037 -0.698 0.000 0.839 47 A CB 0.573 18.966 19.000 -1.012 0.000 1.155 47 A HN 0.729 nan 8.150 nan 0.000 0.501 48 L N 4.133 125.036 121.223 -0.533 0.000 2.281 48 L HA 0.562 4.903 4.340 0.000 0.000 0.285 48 L C -0.930 175.719 176.870 -0.369 0.000 1.074 48 L CA -0.506 54.161 54.840 -0.288 0.000 0.817 48 L CB 0.485 42.493 42.059 -0.084 0.000 1.168 48 L HN 0.620 nan 8.230 nan 0.000 0.434 49 I N 5.881 126.247 120.570 -0.340 0.000 2.330 49 I HA 0.202 4.372 4.170 0.000 0.000 0.286 49 I C -0.811 175.077 176.117 -0.381 0.000 1.025 49 I CA -0.278 60.839 61.300 -0.305 0.000 1.197 49 I CB 1.052 38.913 38.000 -0.233 0.000 1.358 49 I HN 0.485 nan 8.210 nan 0.000 0.467 50 F N 6.808 126.475 119.950 -0.471 0.000 2.411 50 F HA 0.419 4.946 4.527 0.000 0.000 0.352 50 F C -0.120 175.414 175.800 -0.444 0.000 1.123 50 F CA -0.429 57.250 58.000 -0.536 0.000 1.044 50 F CB 0.776 39.568 39.000 -0.346 0.000 1.135 50 F HN 0.374 nan 8.300 nan 0.000 0.461 51 N N 3.545 121.786 118.700 -0.765 0.000 2.437 51 N HA 0.109 4.849 4.740 0.000 0.000 0.259 51 N C -1.362 173.742 175.510 -0.677 0.000 0.983 51 N CA -0.574 52.127 53.050 -0.582 0.000 0.937 51 N CB 0.377 38.626 38.487 -0.397 0.000 1.122 51 N HN 0.509 nan 8.380 nan 0.000 0.499 52 H N 2.342 121.048 119.070 -0.606 0.000 2.846 52 H HA 0.202 4.758 4.556 0.000 0.000 0.278 52 H C 0.067 175.335 175.328 -0.100 0.000 1.117 52 H CA 0.162 56.002 56.048 -0.346 0.000 1.406 52 H CB 0.466 30.010 29.762 -0.362 0.000 1.445 52 H HN 0.588 nan 8.280 nan 0.000 0.469 53 E N 4.153 124.236 120.200 -0.194 0.000 2.391 53 E HA 0.015 4.365 4.350 0.000 0.000 0.206 53 E C 0.440 176.948 176.600 -0.153 0.000 0.851 53 E CA -0.088 56.233 56.400 -0.133 0.000 1.059 53 E CB 0.396 30.024 29.700 -0.120 0.000 1.065 53 E HN 0.701 nan 8.360 nan 0.000 0.512 54 R N 0.722 121.083 120.500 -0.232 0.000 2.623 54 R HA 0.035 4.376 4.340 0.000 0.000 0.271 54 R C -0.354 175.688 176.300 -0.430 0.000 1.043 54 R CA 0.206 56.018 56.100 -0.480 0.000 1.083 54 R CB 0.015 29.849 30.300 -0.777 0.000 0.974 54 R HN -0.099 nan 8.270 nan 0.000 0.436 55 F N -2.099 117.646 119.950 -0.341 0.000 2.544 55 F HA -0.220 4.308 4.527 0.001 0.000 0.389 55 F C -0.026 175.214 175.800 -0.933 0.000 0.588 55 F CA 0.120 57.786 58.000 -0.557 0.000 1.461 55 F CB -2.399 36.615 39.000 0.022 0.000 1.995 55 F HN 0.617 nan 8.300 nan 0.000 0.282 56 F N 1.176 120.651 119.950 -0.792 0.000 2.429 56 F HA 0.482 5.009 4.527 -0.000 0.000 0.348 56 F C 0.650 175.843 175.800 -1.011 0.000 1.109 56 F CA -0.843 56.618 58.000 -0.898 0.000 1.232 56 F CB 0.493 38.993 39.000 -0.833 0.000 1.157 56 F HN -0.003 nan 8.300 nan 0.000 0.564 57 W N 2.752 123.550 121.300 -0.837 0.000 2.767 57 W HA 0.375 5.034 4.660 -0.001 0.000 0.375 57 W C -0.131 175.789 176.519 -0.998 0.000 1.461 57 W CA -0.705 56.188 57.345 -0.754 0.000 1.415 57 W CB 0.171 29.241 29.460 -0.649 0.000 1.581 57 W HN 0.448 nan 8.180 nan 0.000 0.672 58 H N 0.292 119.228 119.070 -0.225 0.000 2.748 58 H HA -0.147 4.409 4.556 0.001 0.000 0.322 58 H C -0.193 175.079 175.328 -0.093 0.000 1.208 58 H CA 0.140 56.078 56.048 -0.183 0.000 1.151 58 H CB -1.579 28.047 29.762 -0.228 0.000 1.505 58 H HN 0.112 nan 8.280 nan 0.000 0.429 59 L N 2.852 124.129 121.223 0.090 0.000 2.583 59 L HA 0.009 4.349 4.340 0.000 0.000 0.280 59 L C 1.520 178.437 176.870 0.079 0.000 1.261 59 L CA 1.086 55.997 54.840 0.118 0.000 1.164 59 L CB -0.946 41.156 42.059 0.073 0.000 1.402 59 L HN 0.526 nan 8.230 nan 0.000 0.443 60 T N -0.640 113.964 114.554 0.082 0.000 2.748 60 T HA 0.071 4.422 4.350 0.000 0.000 0.304 60 T C 1.339 176.061 174.700 0.037 0.000 1.041 60 T CA -0.500 61.630 62.100 0.050 0.000 1.033 60 T CB 1.159 70.050 68.868 0.039 0.000 0.995 60 T HN 0.360 nan 8.240 nan 0.000 0.536 61 L N 1.932 123.173 121.223 0.029 0.000 2.027 61 L HA 0.194 4.534 4.340 0.000 0.000 0.206 61 L C -0.776 176.111 176.870 0.027 0.000 1.074 61 L CA 1.366 56.222 54.840 0.026 0.000 0.745 61 L CB -1.511 40.561 42.059 0.022 0.000 0.898 61 L HN 0.547 nan 8.230 nan 0.000 0.433 62 P HA -0.231 nan 4.420 nan 0.000 0.217 62 P C 1.322 178.642 177.300 0.034 0.000 1.162 62 P CA 1.813 64.931 63.100 0.031 0.000 0.901 62 P CB 0.005 31.721 31.700 0.027 0.000 0.793 63 E N -1.035 119.187 120.200 0.035 0.000 2.051 63 E HA -0.195 4.155 4.350 0.000 0.000 0.192 63 E C 2.324 178.964 176.600 0.067 0.000 0.991 63 E CA 0.922 57.350 56.400 0.048 0.000 0.799 63 E CB -0.328 29.358 29.700 -0.022 0.000 0.748 63 E HN 0.119 nan 8.360 nan 0.000 0.449 64 R N 0.709 121.231 120.500 0.037 0.000 2.075 64 R HA -0.048 4.292 4.340 0.000 0.000 0.232 64 R C 2.248 178.565 176.300 0.028 0.000 1.126 64 R CA 1.172 57.296 56.100 0.039 0.000 0.963 64 R CB 0.106 30.420 30.300 0.024 0.000 0.858 64 R HN 0.001 nan 8.270 nan 0.000 0.435 65 R N -0.946 119.569 120.500 0.024 0.000 2.119 65 R HA 0.008 4.348 4.340 0.000 0.000 0.222 65 R C 2.248 178.558 176.300 0.016 0.000 1.088 65 R CA 1.036 57.146 56.100 0.017 0.000 0.984 65 R CB -0.227 30.085 30.300 0.019 0.000 0.884 65 R HN 0.336 nan 8.270 nan 0.000 0.447 66 G N 0.058 108.872 108.800 0.023 0.000 2.433 66 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 66 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 66 G C 1.331 176.230 174.900 -0.002 0.000 1.186 66 G CA 1.293 46.405 45.100 0.020 0.000 0.779 66 G HN 0.225 nan 8.290 nan 0.000 0.543 67 T N 0.478 115.023 114.554 -0.014 0.000 2.665 67 T HA -0.219 4.131 4.350 0.000 0.000 0.268 67 T C 2.457 177.121 174.700 -0.061 0.000 1.035 67 T CA 1.536 63.594 62.100 -0.069 0.000 1.151 67 T CB -0.580 68.231 68.868 -0.096 0.000 0.862 67 T HN 0.368 nan 8.240 nan 0.000 0.438 68 C N 1.480 120.758 119.300 -0.036 0.000 2.435 68 C HA 0.204 4.664 4.460 0.000 0.000 0.279 68 C C 3.208 178.181 174.990 -0.029 0.000 1.321 68 C CA 0.020 59.016 59.018 -0.036 0.000 1.752 68 C CB -1.501 26.225 27.740 -0.023 0.000 1.959 68 C HN 0.658 nan 8.230 nan 0.000 0.500 69 A N 0.981 123.791 122.820 -0.017 0.000 1.902 69 A HA -0.200 4.120 4.320 0.000 0.000 0.217 69 A C 1.835 179.408 177.584 -0.017 0.000 1.181 69 A CA 2.116 54.147 52.037 -0.011 0.000 0.623 69 A CB -0.569 18.433 19.000 0.003 0.000 0.818 69 A HN 0.508 nan 8.150 nan 0.000 0.443 70 D N -0.842 119.547 120.400 -0.019 0.000 2.097 70 D HA -0.148 4.493 4.640 0.000 0.000 0.195 70 D C 2.103 178.383 176.300 -0.033 0.000 0.989 70 D CA 1.313 55.301 54.000 -0.019 0.000 0.827 70 D CB -0.356 40.434 40.800 -0.018 0.000 0.966 70 D HN 0.509 nan 8.370 nan 0.000 0.456 71 R N 0.726 121.195 120.500 -0.051 0.000 2.083 71 R HA -0.164 4.176 4.340 0.000 0.000 0.237 71 R C 1.412 177.687 176.300 -0.043 0.000 1.137 71 R CA 1.752 57.816 56.100 -0.060 0.000 0.951 71 R CB -0.001 30.250 30.300 -0.081 0.000 0.851 71 R HN 0.032 nan 8.270 nan 0.000 0.434 72 D N 0.090 120.469 120.400 -0.036 0.000 2.117 72 D HA -0.163 4.477 4.640 0.000 0.000 0.197 72 D C 1.605 177.887 176.300 -0.030 0.000 0.987 72 D CA 0.992 54.974 54.000 -0.029 0.000 0.829 72 D CB -0.560 40.225 40.800 -0.024 0.000 0.961 72 D HN 0.239 nan 8.370 nan 0.000 0.460 73 N N 0.473 119.154 118.700 -0.033 0.000 2.084 73 N HA -0.089 4.651 4.740 0.000 0.000 0.190 73 N C 1.905 177.381 175.510 -0.057 0.000 1.030 73 N CA 0.715 53.737 53.050 -0.046 0.000 0.849 73 N CB -0.337 38.125 38.487 -0.042 0.000 1.012 73 N HN 0.163 nan 8.380 nan 0.000 0.423 74 L N -0.126 121.078 121.223 -0.032 0.000 2.141 74 L HA -0.078 4.262 4.340 0.000 0.000 0.209 74 L C 2.172 179.077 176.870 0.058 0.000 1.094 74 L CA 0.986 55.836 54.840 0.016 0.000 0.763 74 L CB -0.557 41.549 42.059 0.078 0.000 0.908 74 L HN 0.130 nan 8.230 nan 0.000 0.437 75 T N -0.902 113.660 114.554 0.013 0.000 2.777 75 T HA -0.195 4.155 4.350 0.000 0.000 0.266 75 T C 2.043 176.750 174.700 0.012 0.000 1.040 75 T CA 1.173 63.283 62.100 0.017 0.000 1.141 75 T CB -0.132 68.730 68.868 -0.010 0.000 0.868 75 T HN 0.273 nan 8.240 nan 0.000 0.444 76 R N 0.581 121.068 120.500 -0.022 0.000 2.075 76 R HA -0.031 4.309 4.340 0.000 0.000 0.232 76 R C 2.437 178.696 176.300 -0.068 0.000 1.126 76 R CA 0.930 57.008 56.100 -0.037 0.000 0.963 76 R CB 0.035 30.308 30.300 -0.046 0.000 0.858 76 R HN 0.126 nan 8.270 nan 0.000 0.435 77 R N -0.053 120.368 120.500 -0.132 0.000 2.066 77 R HA -0.092 4.248 4.340 0.000 0.000 0.232 77 R C 2.176 178.290 176.300 -0.309 0.000 1.131 77 R CA 1.268 57.213 56.100 -0.259 0.000 0.955 77 R CB -0.932 29.130 30.300 -0.397 0.000 0.851 77 R HN 0.244 nan 8.270 nan 0.000 0.432 78 F N 1.207 121.076 119.950 -0.134 0.000 2.186 78 F HA -0.085 4.443 4.527 0.001 0.000 0.299 78 F C 2.601 178.423 175.800 0.037 0.000 1.090 78 F CA 1.112 59.031 58.000 -0.136 0.000 1.307 78 F CB -0.605 38.165 39.000 -0.384 0.000 1.019 78 F HN -0.055 nan 8.300 nan 0.000 0.489 79 S N -0.313 115.475 115.700 0.146 0.000 2.368 79 S HA -0.194 4.276 4.470 0.000 0.000 0.225 79 S C 1.558 176.195 174.600 0.061 0.000 1.030 79 S CA 1.510 59.771 58.200 0.101 0.000 0.999 79 S CB -0.364 62.864 63.200 0.048 0.000 0.844 79 S HN 0.316 nan 8.310 nan 0.000 0.459 80 D N 1.035 121.446 120.400 0.019 0.000 2.264 80 D HA 0.030 4.670 4.640 0.000 0.000 0.208 80 D C 1.301 177.602 176.300 0.003 0.000 0.966 80 D CA 0.590 54.587 54.000 -0.005 0.000 0.864 80 D CB -0.113 40.664 40.800 -0.038 0.000 0.933 80 D HN 0.341 nan 8.370 nan 0.000 0.499 81 L N -1.232 120.006 121.223 0.026 0.000 2.592 81 L HA 0.257 4.597 4.340 0.000 0.000 0.227 81 L C 1.490 178.324 176.870 -0.061 0.000 1.127 81 L CA 0.316 55.162 54.840 0.010 0.000 0.884 81 L CB 0.352 42.407 42.059 -0.007 0.000 1.065 81 L HN 0.123 nan 8.230 nan 0.000 0.457 82 G N -0.886 107.896 108.800 -0.029 0.000 2.192 82 G HA2 -0.243 3.718 3.960 0.000 0.000 0.193 82 G HA3 -0.243 3.718 3.960 0.000 0.000 0.193 82 G C 0.129 174.951 174.900 -0.130 0.000 0.999 82 G CA -0.692 44.344 45.100 -0.107 0.000 0.659 82 G HN 0.101 nan 8.290 nan 0.000 0.503 83 F N 1.528 121.450 119.950 -0.047 0.000 2.418 83 F HA 0.470 4.998 4.527 0.000 0.000 0.341 83 F C 1.065 176.834 175.800 -0.051 0.000 1.120 83 F CA 0.068 58.026 58.000 -0.070 0.000 1.232 83 F CB 0.867 39.796 39.000 -0.119 0.000 1.175 83 F HN 0.122 nan 8.300 nan 0.000 0.569 84 E N 2.548 122.832 120.200 0.141 0.000 1.996 84 E HA 0.311 4.662 4.350 0.000 0.000 0.280 84 E C -1.300 175.337 176.600 0.062 0.000 1.092 84 E CA -0.465 55.983 56.400 0.079 0.000 0.862 84 E CB 0.604 30.335 29.700 0.052 0.000 1.066 84 E HN 0.389 nan 8.360 nan 0.000 0.396 85 V N 5.669 125.605 119.914 0.038 0.000 2.530 85 V HA 0.193 4.313 4.120 0.000 0.000 0.282 85 V C 0.166 176.258 176.094 -0.004 0.000 1.048 85 V CA -0.194 62.096 62.300 -0.018 0.000 0.997 85 V CB 1.012 32.825 31.823 -0.016 0.000 0.987 85 V HN 0.570 nan 8.190 nan 0.000 0.477 86 K N 3.592 123.982 120.400 -0.017 0.000 2.463 86 K HA 0.529 4.849 4.320 0.000 0.000 0.255 86 K C -1.134 175.456 176.600 -0.017 0.000 0.942 86 K CA -0.267 56.048 56.287 0.047 0.000 0.814 86 K CB 1.840 34.428 32.500 0.146 0.000 1.122 86 K HN 0.689 nan 8.250 nan 0.000 0.425 87 C N 3.546 122.848 119.300 0.003 0.000 2.435 87 C HA 0.824 5.285 4.460 0.000 0.000 0.333 87 C C -0.271 174.729 174.990 0.018 0.000 1.202 87 C CA -0.678 58.276 59.018 -0.107 0.000 1.830 87 C CB -0.520 27.167 27.740 -0.088 0.000 2.326 87 C HN 0.866 nan 8.230 nan 0.000 0.507 88 F N 1.009 120.912 119.950 -0.078 0.000 2.877 88 F HA 0.727 5.254 4.527 0.000 0.000 0.319 88 F C -0.960 174.667 175.800 -0.288 0.000 1.174 88 F CA -1.086 56.843 58.000 -0.119 0.000 0.903 88 F CB 0.752 39.726 39.000 -0.043 0.000 1.357 88 F HN 0.557 nan 8.300 nan 0.000 0.472 89 N N -1.566 117.161 118.700 0.045 0.000 3.102 89 N HA 0.456 5.196 4.740 0.000 0.000 0.299 89 N C -1.131 174.271 175.510 -0.179 0.000 1.482 89 N CA -0.310 52.563 53.050 -0.295 0.000 0.785 89 N CB 0.976 39.316 38.487 -0.245 0.000 1.680 89 N HN 0.677 nan 8.380 nan 0.000 0.594 90 D N -1.016 119.237 120.400 -0.245 0.000 2.440 90 D HA 0.165 4.805 4.640 0.000 0.000 0.216 90 D C 1.030 177.284 176.300 -0.077 0.000 1.150 90 D CA -0.191 53.772 54.000 -0.063 0.000 0.832 90 D CB -0.325 40.526 40.800 0.086 0.000 0.992 90 D HN 0.455 nan 8.370 nan 0.000 0.502 91 L N -0.216 120.948 121.223 -0.099 0.000 2.083 91 L HA -0.099 4.241 4.340 0.000 0.000 0.209 91 L C 2.423 179.254 176.870 -0.064 0.000 1.083 91 L CA 1.367 56.148 54.840 -0.098 0.000 0.752 91 L CB -0.097 41.917 42.059 -0.075 0.000 0.899 91 L HN 0.088 nan 8.230 nan 0.000 0.433 92 K N -0.346 120.032 120.400 -0.038 0.000 2.353 92 K HA 0.177 4.497 4.320 0.000 0.000 0.206 92 K C 0.980 177.575 176.600 -0.008 0.000 1.191 92 K CA 0.471 56.747 56.287 -0.017 0.000 0.897 92 K CB 0.334 32.824 32.500 -0.016 0.000 1.283 92 K HN 0.059 nan 8.250 nan 0.000 0.477 93 A N 3.627 126.442 122.820 -0.008 0.000 3.017 93 A HA -0.001 4.320 4.320 0.000 0.000 0.283 93 A C 0.802 178.385 177.584 -0.000 0.000 1.892 93 A CA 0.269 52.298 52.037 -0.014 0.000 1.469 93 A CB -0.891 18.085 19.000 -0.040 0.000 0.999 93 A HN 0.618 nan 8.150 nan 0.000 0.605 94 E N 1.753 121.955 120.200 0.004 0.000 2.233 94 E HA -0.354 3.996 4.350 0.000 0.000 0.210 94 E C 1.206 177.793 176.600 -0.022 0.000 1.046 94 E CA 1.846 58.246 56.400 -0.001 0.000 0.844 94 E CB -0.423 29.276 29.700 -0.001 0.000 0.741 94 E HN 0.941 nan 8.360 nan 0.000 0.465 95 E N 0.980 121.159 120.200 -0.035 0.000 2.445 95 E HA 0.005 4.355 4.350 0.000 0.000 0.189 95 E C 1.842 178.375 176.600 -0.111 0.000 1.069 95 E CA 0.060 56.421 56.400 -0.065 0.000 0.871 95 E CB 0.079 29.744 29.700 -0.059 0.000 0.991 95 E HN 0.337 nan 8.360 nan 0.000 0.481 96 L N 0.211 121.389 121.223 -0.074 0.000 2.102 96 L HA 0.030 4.370 4.340 0.000 0.000 0.202 96 L C 1.831 178.653 176.870 -0.079 0.000 1.076 96 L CA 1.295 56.084 54.840 -0.084 0.000 0.761 96 L CB -0.433 41.661 42.059 0.059 0.000 0.921 96 L HN 0.157 nan 8.230 nan 0.000 0.444 97 L N -0.665 120.552 121.223 -0.011 0.000 2.042 97 L HA -0.197 4.143 4.340 0.000 0.000 0.210 97 L C 2.414 179.281 176.870 -0.004 0.000 1.076 97 L CA 1.360 56.211 54.840 0.018 0.000 0.749 97 L CB -0.986 41.089 42.059 0.027 0.000 0.893 97 L HN 0.248 nan 8.230 nan 0.000 0.432 98 L N -0.405 120.784 121.223 -0.057 0.000 1.965 98 L HA -0.305 4.035 4.340 0.000 0.000 0.226 98 L C 2.546 179.369 176.870 -0.079 0.000 1.083 98 L CA 1.878 56.677 54.840 -0.069 0.000 0.790 98 L CB -0.936 41.069 42.059 -0.090 0.000 0.898 98 L HN 0.222 nan 8.230 nan 0.000 0.439 99 K N -0.547 119.723 120.400 -0.215 0.000 2.152 99 K HA -0.124 4.196 4.320 0.000 0.000 0.206 99 K C 2.151 178.632 176.600 -0.198 0.000 1.048 99 K CA 1.397 57.472 56.287 -0.354 0.000 0.933 99 K CB -0.575 31.315 32.500 -1.017 0.000 0.721 99 K HN 0.385 nan 8.250 nan 0.000 0.447 100 I N 0.023 120.527 120.570 -0.111 0.000 2.130 100 I HA -0.272 3.899 4.170 0.000 0.000 0.234 100 I C 2.417 178.576 176.117 0.070 0.000 1.067 100 I CA 1.216 62.551 61.300 0.058 0.000 1.339 100 I CB -0.461 37.593 38.000 0.090 0.000 1.073 100 I HN 0.197 nan 8.210 nan 0.000 0.405 101 H N 0.728 119.778 119.070 -0.033 0.000 2.400 101 H HA -0.273 4.283 4.556 -0.000 0.000 0.295 101 H C 2.166 177.474 175.328 -0.034 0.000 1.118 101 H CA 2.223 58.246 56.048 -0.041 0.000 1.256 101 H CB 0.015 29.753 29.762 -0.041 0.000 1.365 101 H HN 0.277 nan 8.280 nan 0.000 0.502 102 E N -0.359 119.906 120.200 0.108 0.000 2.150 102 E HA -0.124 4.226 4.350 0.000 0.000 0.193 102 E C 2.005 178.640 176.600 0.058 0.000 0.985 102 E CA 1.323 57.762 56.400 0.065 0.000 0.814 102 E CB 0.223 29.943 29.700 0.034 0.000 0.752 102 E HN 0.497 nan 8.360 nan 0.000 0.466 103 V N -1.136 118.838 119.914 0.100 0.000 2.788 103 V HA -0.077 4.043 4.120 0.000 0.000 0.251 103 V C 2.170 178.298 176.094 0.057 0.000 1.068 103 V CA 1.084 63.482 62.300 0.163 0.000 1.090 103 V CB -0.118 31.934 31.823 0.382 0.000 0.710 103 V HN 0.065 nan 8.190 nan 0.000 0.467 104 S N 1.535 117.180 115.700 -0.092 0.000 2.374 104 S HA -0.239 4.232 4.470 0.000 0.000 0.227 104 S C 2.038 176.537 174.600 -0.169 0.000 1.037 104 S CA 2.306 60.353 58.200 -0.255 0.000 1.024 104 S CB -0.584 62.405 63.200 -0.352 0.000 0.861 104 S HN 0.814 nan 8.310 nan 0.000 0.456 105 T N 0.727 115.215 114.554 -0.110 0.000 3.060 105 T HA 0.212 4.563 4.350 0.000 0.000 0.249 105 T C 0.427 175.101 174.700 -0.043 0.000 1.079 105 T CA -0.194 61.859 62.100 -0.078 0.000 1.013 105 T CB -0.283 68.553 68.868 -0.054 0.000 0.975 105 T HN 0.036 nan 8.240 nan 0.000 0.518 106 V N 3.036 122.925 119.914 -0.040 0.000 2.673 106 V HA 0.255 4.376 4.120 0.000 0.000 0.303 106 V C 0.808 176.824 176.094 -0.131 0.000 1.046 106 V CA -0.193 62.041 62.300 -0.109 0.000 1.126 106 V CB 1.021 32.732 31.823 -0.187 0.000 0.934 106 V HN 0.566 nan 8.190 nan 0.000 0.487 107 S N 4.198 119.830 115.700 -0.113 0.000 2.545 107 S HA 0.233 4.703 4.470 0.000 0.000 0.275 107 S C 0.571 175.096 174.600 -0.124 0.000 1.299 107 S CA -0.485 57.692 58.200 -0.039 0.000 1.048 107 S CB 0.124 63.317 63.200 -0.012 0.000 0.938 107 S HN 0.810 nan 8.310 nan 0.000 0.496 108 H N 3.897 122.963 119.070 -0.006 0.000 2.486 108 H HA 0.273 4.829 4.556 0.000 0.000 0.284 108 H C 1.740 177.048 175.328 -0.032 0.000 1.103 108 H CA 0.323 56.361 56.048 -0.016 0.000 1.089 108 H CB 0.156 29.903 29.762 -0.025 0.000 1.603 108 H HN 0.745 nan 8.280 nan 0.000 0.557 109 A N 1.060 123.933 122.820 0.087 0.000 1.948 109 A HA -0.189 4.132 4.320 0.000 0.000 0.220 109 A C 1.547 179.176 177.584 0.075 0.000 1.177 109 A CA 1.689 53.770 52.037 0.073 0.000 0.636 109 A CB -0.097 18.944 19.000 0.067 0.000 0.815 109 A HN 0.215 nan 8.150 nan 0.000 0.449 110 D N -0.600 119.834 120.400 0.056 0.000 2.358 110 D HA 0.436 5.076 4.640 0.000 0.000 0.224 110 D C 0.220 176.548 176.300 0.046 0.000 1.123 110 D CA 0.748 54.799 54.000 0.085 0.000 0.833 110 D CB 0.205 41.039 40.800 0.056 0.000 0.946 110 D HN 0.429 nan 8.370 nan 0.000 0.505 111 A N 0.266 123.036 122.820 -0.083 0.000 2.355 111 A HA 0.359 4.679 4.320 0.000 0.000 0.324 111 A C 0.667 177.984 177.584 -0.445 0.000 1.117 111 A CA -0.624 51.331 52.037 -0.137 0.000 0.785 111 A CB 1.510 20.503 19.000 -0.011 0.000 1.254 111 A HN -0.223 nan 8.150 nan 0.000 0.453 112 D N -0.133 120.120 120.400 -0.245 0.000 2.144 112 D HA 0.017 4.657 4.640 0.000 0.000 0.200 112 D C 0.949 177.149 176.300 -0.167 0.000 0.978 112 D CA 2.185 56.074 54.000 -0.186 0.000 0.833 112 D CB -0.213 40.584 40.800 -0.005 0.000 0.961 112 D HN 0.843 nan 8.370 nan 0.000 0.470 113 C N -2.470 116.772 119.300 -0.096 0.000 3.253 113 C HA 0.721 5.181 4.460 0.000 0.000 0.362 113 C C -1.733 173.297 174.990 0.066 0.000 1.487 113 C CA -1.415 57.570 59.018 -0.054 0.000 1.179 113 C CB 0.807 28.528 27.740 -0.033 0.000 1.660 113 C HN 0.087 nan 8.230 nan 0.000 0.438 114 F N 0.798 120.621 119.950 -0.211 0.000 2.561 114 F HA 0.789 5.316 4.527 0.000 0.000 0.313 114 F C -1.129 174.373 175.800 -0.497 0.000 1.126 114 F CA -0.820 56.993 58.000 -0.311 0.000 0.918 114 F CB 1.861 40.542 39.000 -0.531 0.000 1.199 114 F HN 0.716 nan 8.300 nan 0.000 0.444 115 V N 5.187 124.241 119.914 -1.433 0.000 2.604 115 V HA 0.535 4.655 4.120 0.000 0.000 0.305 115 V C -1.018 174.023 176.094 -1.755 0.000 1.043 115 V CA -0.784 60.625 62.300 -1.486 0.000 0.888 115 V CB 1.679 32.581 31.823 -1.536 0.000 0.995 115 V HN 1.005 nan 8.190 nan 0.000 0.429 116 C N 5.698 124.172 119.300 -1.377 0.000 2.431 116 C HA 0.821 5.281 4.460 0.000 0.000 0.321 116 C C -0.695 174.007 174.990 -0.480 0.000 1.202 116 C CA -0.248 58.245 59.018 -0.874 0.000 1.398 116 C CB 0.781 28.146 27.740 -0.624 0.000 2.047 116 C HN 0.697 nan 8.230 nan 0.000 0.465 117 V N 5.978 125.694 119.914 -0.331 0.000 2.417 117 V HA 0.445 4.566 4.120 0.000 0.000 0.291 117 V C -0.466 175.662 176.094 0.057 0.000 1.024 117 V CA -0.359 61.867 62.300 -0.124 0.000 0.861 117 V CB 1.429 33.160 31.823 -0.155 0.000 0.985 117 V HN 0.784 nan 8.190 nan 0.000 0.436 118 F N 6.129 126.080 119.950 0.001 0.000 2.332 118 F HA 0.633 5.160 4.527 0.000 0.000 0.368 118 F C -0.392 175.453 175.800 0.075 0.000 1.110 118 F CA -0.478 57.568 58.000 0.076 0.000 1.087 118 F CB 0.659 39.677 39.000 0.031 0.000 1.235 118 F HN 0.318 nan 8.300 nan 0.000 0.470 119 L N 5.838 126.946 121.223 -0.192 0.000 2.307 119 L HA 0.648 4.988 4.340 0.000 0.000 0.282 119 L C -0.146 176.547 176.870 -0.295 0.000 1.051 119 L CA -0.520 54.219 54.840 -0.168 0.000 0.804 119 L CB 1.607 43.549 42.059 -0.196 0.000 1.197 119 L HN 0.719 nan 8.230 nan 0.000 0.431 120 S N 0.055 115.667 115.700 -0.147 0.000 2.625 120 S HA 0.502 4.973 4.470 0.000 0.000 0.271 120 S C -1.008 173.481 174.600 -0.184 0.000 1.161 120 S CA -1.084 57.067 58.200 -0.082 0.000 0.820 120 S CB 1.614 64.978 63.200 0.273 0.000 1.137 120 S HN 0.498 nan 8.310 nan 0.000 0.470 121 H N 0.328 119.386 119.070 -0.020 0.000 2.548 121 H HA 0.306 4.862 4.556 0.000 0.000 0.331 121 H C 1.703 177.022 175.328 -0.016 0.000 1.093 121 H CA 0.358 56.255 56.048 -0.252 0.000 1.367 121 H CB 1.165 30.330 29.762 -0.995 0.000 1.455 121 H HN 0.984 nan 8.280 nan 0.000 0.519 122 G N 2.766 111.614 108.800 0.080 0.000 2.547 122 G HA2 -0.224 3.737 3.960 0.000 0.000 0.221 122 G HA3 -0.224 3.737 3.960 0.000 0.000 0.221 122 G C 0.502 175.449 174.900 0.078 0.000 1.140 122 G CA 0.918 46.052 45.100 0.057 0.000 0.760 122 G HN 0.761 nan 8.290 nan 0.000 0.583 123 E N -0.396 119.879 120.200 0.126 0.000 2.222 123 E HA 0.613 4.963 4.350 0.000 0.000 0.267 123 E C -0.538 176.220 176.600 0.264 0.000 0.884 123 E CA -0.607 55.884 56.400 0.151 0.000 0.764 123 E CB 2.028 31.777 29.700 0.082 0.000 1.169 123 E HN 0.138 nan 8.360 nan 0.000 0.413 124 G N 2.113 111.072 108.800 0.264 0.000 2.694 124 G HA2 0.362 4.323 3.960 0.000 0.000 0.290 124 G HA3 0.362 4.323 3.960 0.000 0.000 0.290 124 G C -0.703 174.306 174.900 0.182 0.000 1.386 124 G CA -0.950 44.323 45.100 0.287 0.000 0.872 124 G HN 0.742 nan 8.290 nan 0.000 0.475 125 N N -1.300 117.500 118.700 0.167 0.000 2.263 125 N HA 0.078 4.818 4.740 0.000 0.000 0.239 125 N C 0.944 176.566 175.510 0.186 0.000 1.317 125 N CA -0.265 52.886 53.050 0.168 0.000 0.909 125 N CB 0.355 38.990 38.487 0.246 0.000 1.171 125 N HN 0.523 nan 8.380 nan 0.000 0.492 126 H N -1.002 118.187 119.070 0.198 0.000 2.389 126 H HA -0.007 4.549 4.556 0.001 0.000 0.299 126 H C 1.489 176.947 175.328 0.218 0.000 1.081 126 H CA 1.017 57.172 56.048 0.179 0.000 1.345 126 H CB 0.098 29.921 29.762 0.102 0.000 1.393 126 H HN 0.428 nan 8.280 nan 0.000 0.520 127 I N 0.523 121.286 120.570 0.322 0.000 2.163 127 I HA -0.289 3.881 4.170 0.000 0.000 0.240 127 I C 2.458 178.803 176.117 0.381 0.000 1.081 127 I CA 1.036 62.488 61.300 0.252 0.000 1.353 127 I CB -1.377 36.686 38.000 0.105 0.000 1.054 127 I HN 0.170 nan 8.210 nan 0.000 0.407 128 Y N 2.216 122.703 120.300 0.312 0.000 2.102 128 Y HA -0.332 4.219 4.550 0.000 0.000 0.280 128 Y C 2.618 178.820 175.900 0.502 0.000 1.178 128 Y CA 2.333 60.697 58.100 0.439 0.000 1.146 128 Y CB -0.419 38.227 38.460 0.311 0.000 0.968 128 Y HN 0.147 nan 8.280 nan 0.000 0.504 129 A N -0.773 122.274 122.820 0.379 0.000 1.902 129 A HA -0.247 4.073 4.320 0.000 0.000 0.217 129 A C 2.171 179.850 177.584 0.159 0.000 1.181 129 A CA 1.686 53.855 52.037 0.221 0.000 0.623 129 A CB -1.587 17.539 19.000 0.211 0.000 0.818 129 A HN 0.743 nan 8.150 nan 0.000 0.443 130 Y N 0.856 121.219 120.300 0.106 0.000 2.200 130 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 130 Y C 2.012 177.935 175.900 0.039 0.000 1.137 130 Y CA 1.950 60.088 58.100 0.063 0.000 1.163 130 Y CB -0.327 38.181 38.460 0.079 0.000 0.988 130 Y HN 0.427 nan 8.280 nan 0.000 0.518 131 D N 0.036 120.490 120.400 0.090 0.000 2.117 131 D HA -0.183 4.458 4.640 0.000 0.000 0.197 131 D C 2.225 178.399 176.300 -0.210 0.000 0.987 131 D CA 1.507 55.525 54.000 0.030 0.000 0.829 131 D CB -0.413 40.634 40.800 0.411 0.000 0.961 131 D HN 0.424 nan 8.370 nan 0.000 0.460 132 A N 0.389 123.021 122.820 -0.314 0.000 1.908 132 A HA -0.218 4.102 4.320 0.000 0.000 0.218 132 A C 2.167 179.520 177.584 -0.385 0.000 1.181 132 A CA 1.771 53.573 52.037 -0.391 0.000 0.627 132 A CB -0.509 18.373 19.000 -0.197 0.000 0.818 132 A HN 0.235 nan 8.150 nan 0.000 0.445 133 K N -0.576 119.633 120.400 -0.319 0.000 2.026 133 K HA -0.100 4.221 4.320 0.000 0.000 0.208 133 K C 1.755 178.147 176.600 -0.347 0.000 1.048 133 K CA 1.446 57.537 56.287 -0.328 0.000 0.929 133 K CB -0.282 32.059 32.500 -0.264 0.000 0.713 133 K HN 0.400 nan 8.250 nan 0.000 0.439 134 I N 1.747 122.088 120.570 -0.382 0.000 2.286 134 I HA -0.206 3.964 4.170 0.000 0.000 0.248 134 I C 1.960 177.946 176.117 -0.218 0.000 1.115 134 I CA 1.538 62.660 61.300 -0.296 0.000 1.392 134 I CB -1.095 36.731 38.000 -0.289 0.000 1.065 134 I HN 0.231 nan 8.210 nan 0.000 0.418 135 E N 0.662 120.732 120.200 -0.216 0.000 2.077 135 E HA -0.173 4.178 4.350 0.000 0.000 0.193 135 E C 2.394 178.827 176.600 -0.277 0.000 0.989 135 E CA 1.080 57.377 56.400 -0.171 0.000 0.800 135 E CB -0.079 29.593 29.700 -0.047 0.000 0.746 135 E HN 0.432 nan 8.360 nan 0.000 0.452 136 I N 1.040 121.339 120.570 -0.452 0.000 2.252 136 I HA -0.289 3.881 4.170 0.000 0.000 0.245 136 I C 2.786 178.719 176.117 -0.307 0.000 1.102 136 I CA 1.052 62.056 61.300 -0.492 0.000 1.385 136 I CB -0.191 37.410 38.000 -0.666 0.000 1.064 136 I HN 0.134 nan 8.210 nan 0.000 0.414 137 Q N 0.479 120.121 119.800 -0.264 0.000 2.096 137 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 137 Q C 2.063 177.970 176.000 -0.154 0.000 0.982 137 Q CA 2.370 58.053 55.803 -0.201 0.000 0.850 137 Q CB -0.040 28.591 28.738 -0.179 0.000 0.901 137 Q HN 0.432 nan 8.270 nan 0.000 0.422 138 T N 1.333 115.806 114.554 -0.134 0.000 2.701 138 T HA -0.086 4.265 4.350 0.000 0.000 0.263 138 T C 1.866 176.537 174.700 -0.049 0.000 1.040 138 T CA 1.250 63.300 62.100 -0.084 0.000 1.147 138 T CB -0.226 68.605 68.868 -0.061 0.000 0.865 138 T HN 0.217 nan 8.240 nan 0.000 0.426 139 L N 1.211 122.416 121.223 -0.031 0.000 1.970 139 L HA -0.174 4.166 4.340 0.000 0.000 0.212 139 L C 3.144 180.156 176.870 0.237 0.000 1.071 139 L CA 1.914 56.839 54.840 0.141 0.000 0.751 139 L CB -1.406 40.753 42.059 0.167 0.000 0.889 139 L HN 0.451 nan 8.230 nan 0.000 0.432 140 T N -2.513 112.026 114.554 -0.025 0.000 2.665 140 T HA -0.199 4.151 4.350 0.000 0.000 0.268 140 T C 1.977 176.709 174.700 0.054 0.000 1.035 140 T CA 1.236 63.234 62.100 -0.171 0.000 1.151 140 T CB -1.434 67.135 68.868 -0.497 0.000 0.862 140 T HN 0.440 nan 8.240 nan 0.000 0.438 141 G N 1.785 110.557 108.800 -0.046 0.000 2.503 141 G HA2 -0.157 3.803 3.960 0.000 0.000 0.221 141 G HA3 -0.157 3.803 3.960 0.000 0.000 0.221 141 G C 1.549 176.419 174.900 -0.050 0.000 1.131 141 G CA 0.992 46.060 45.100 -0.053 0.000 0.756 141 G HN 0.558 nan 8.290 nan 0.000 0.572 142 L N -1.177 119.977 121.223 -0.116 0.000 2.275 142 L HA 0.085 4.426 4.340 0.000 0.000 0.215 142 L C 1.787 178.350 176.870 -0.513 0.000 1.119 142 L CA 0.629 55.235 54.840 -0.389 0.000 0.790 142 L CB -0.176 41.481 42.059 -0.670 0.000 0.919 142 L HN 0.187 nan 8.230 nan 0.000 0.443 143 F N -0.809 119.207 119.950 0.110 0.000 2.661 143 F HA 0.170 4.697 4.527 0.001 0.000 0.306 143 F C 1.029 176.960 175.800 0.218 0.000 1.094 143 F CA -0.592 57.455 58.000 0.078 0.000 1.254 143 F CB 0.135 39.185 39.000 0.083 0.000 1.040 143 F HN -0.216 nan 8.300 nan 0.000 0.562 144 K N 0.539 121.160 120.400 0.367 0.000 2.436 144 K HA 0.083 4.403 4.320 0.000 0.000 0.275 144 K C 1.499 178.230 176.600 0.219 0.000 0.999 144 K CA 0.579 57.074 56.287 0.346 0.000 0.980 144 K CB 0.625 33.206 32.500 0.135 0.000 0.919 144 K HN 0.300 nan 8.250 nan 0.000 0.484 145 G N 3.113 112.048 108.800 0.225 0.000 2.550 145 G HA2 -0.311 3.650 3.960 0.000 0.000 0.222 145 G HA3 -0.311 3.650 3.960 0.000 0.000 0.222 145 G C 0.732 175.695 174.900 0.106 0.000 1.113 145 G CA 1.217 46.399 45.100 0.137 0.000 0.748 145 G HN 0.661 nan 8.290 nan 0.000 0.585 146 D N -0.025 120.430 120.400 0.091 0.000 2.263 146 D HA 0.000 4.640 4.640 0.000 0.000 0.208 146 D C 2.230 178.607 176.300 0.128 0.000 0.971 146 D CA 0.976 55.022 54.000 0.076 0.000 0.867 146 D CB 0.059 40.885 40.800 0.042 0.000 0.929 146 D HN 0.388 nan 8.370 nan 0.000 0.492 147 K N -1.447 119.016 120.400 0.105 0.000 2.450 147 K HA 0.245 4.565 4.320 0.000 0.000 0.206 147 K C -0.324 176.276 176.600 0.000 0.000 1.148 147 K CA -0.026 56.278 56.287 0.028 0.000 1.014 147 K CB 1.341 33.802 32.500 -0.065 0.000 0.966 147 K HN 0.027 nan 8.250 nan 0.000 0.566 148 C N 2.034 121.389 119.300 0.092 0.000 2.814 148 C HA 0.337 4.797 4.460 0.000 0.000 0.269 148 C C 1.238 176.327 174.990 0.165 0.000 1.090 148 C CA -0.628 58.417 59.018 0.045 0.000 1.492 148 C CB -1.153 26.568 27.740 -0.031 0.000 1.825 148 C HN 0.516 nan 8.230 nan 0.000 0.442 149 H N 1.275 120.343 119.070 -0.003 0.000 2.423 149 H HA -0.100 4.456 4.556 0.000 0.000 0.297 149 H C 2.247 177.585 175.328 0.017 0.000 1.075 149 H CA 1.456 57.511 56.048 0.012 0.000 1.342 149 H CB 0.447 30.218 29.762 0.016 0.000 1.395 149 H HN 0.751 nan 8.280 nan 0.000 0.530 150 S N 0.683 116.476 115.700 0.154 0.000 2.555 150 S HA -0.007 4.463 4.470 0.000 0.000 0.230 150 S C 1.608 176.232 174.600 0.040 0.000 0.978 150 S CA 0.390 58.655 58.200 0.109 0.000 0.934 150 S CB -0.183 63.101 63.200 0.141 0.000 0.766 150 S HN 0.314 nan 8.310 nan 0.000 0.533 151 L N 1.511 122.718 121.223 -0.025 0.000 2.667 151 L HA 0.346 4.686 4.340 0.000 0.000 0.232 151 L C 0.010 176.868 176.870 -0.021 0.000 1.138 151 L CA -0.323 54.464 54.840 -0.087 0.000 0.921 151 L CB 0.422 42.352 42.059 -0.215 0.000 1.180 151 L HN 0.134 nan 8.230 nan 0.000 0.487 152 V N 1.333 121.266 119.914 0.031 0.000 2.599 152 V HA 0.123 4.244 4.120 0.000 0.000 0.300 152 V C 1.462 177.595 176.094 0.064 0.000 1.034 152 V CA 1.341 63.671 62.300 0.050 0.000 1.115 152 V CB 0.483 32.327 31.823 0.036 0.000 0.934 152 V HN 0.677 nan 8.190 nan 0.000 0.485 153 G N 4.251 113.107 108.800 0.092 0.000 2.184 153 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 153 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 153 G C 0.145 175.156 174.900 0.185 0.000 0.975 153 G CA 0.408 45.597 45.100 0.149 0.000 0.642 153 G HN 0.634 nan 8.290 nan 0.000 0.536 154 K N 0.641 121.069 120.400 0.047 0.000 2.203 154 K HA 0.524 4.844 4.320 0.000 0.000 0.251 154 K C -2.864 173.581 176.600 -0.258 0.000 0.944 154 K CA -2.292 53.938 56.287 -0.096 0.000 0.829 154 K CB 2.047 34.476 32.500 -0.118 0.000 1.125 154 K HN -0.082 nan 8.250 nan 0.000 0.430 155 P HA 0.037 nan 4.420 nan 0.000 0.267 155 P C -1.247 175.847 177.300 -0.343 0.000 1.209 155 P CA 0.015 62.808 63.100 -0.513 0.000 0.763 155 P CB 0.389 31.689 31.700 -0.666 0.000 0.816 156 K N 3.868 124.050 120.400 -0.363 0.000 2.425 156 K HA 0.489 4.809 4.320 0.000 0.000 0.259 156 K C -0.540 175.847 176.600 -0.355 0.000 0.978 156 K CA -0.389 55.633 56.287 -0.440 0.000 0.883 156 K CB 1.000 33.052 32.500 -0.746 0.000 1.110 156 K HN 0.392 nan 8.250 nan 0.000 0.436 157 I N 3.821 124.082 120.570 -0.515 0.000 2.389 157 I HA 0.361 4.531 4.170 0.000 0.000 0.288 157 I C -0.896 174.880 176.117 -0.568 0.000 0.999 157 I CA -0.651 60.455 61.300 -0.322 0.000 1.129 157 I CB 0.818 38.637 38.000 -0.302 0.000 1.288 157 I HN 0.381 nan 8.210 nan 0.000 0.444 158 F N 6.702 126.587 119.950 -0.109 0.000 2.467 158 F HA 0.573 5.100 4.527 0.001 0.000 0.336 158 F C -0.007 175.720 175.800 -0.122 0.000 1.123 158 F CA -0.593 57.329 58.000 -0.130 0.000 0.964 158 F CB 1.453 40.417 39.000 -0.061 0.000 1.136 158 F HN 0.164 nan 8.300 nan 0.000 0.447 159 I N 5.248 125.832 120.570 0.022 0.000 2.362 159 I HA 0.447 4.617 4.170 0.000 0.000 0.289 159 I C -0.763 175.416 176.117 0.102 0.000 0.994 159 I CA -0.465 60.878 61.300 0.071 0.000 1.158 159 I CB 1.551 39.614 38.000 0.105 0.000 1.315 159 I HN 0.459 nan 8.210 nan 0.000 0.451 160 I N 5.911 126.508 120.570 0.045 0.000 2.439 160 I HA 0.228 4.398 4.170 0.000 0.000 0.285 160 I C -0.271 175.914 176.117 0.112 0.000 1.021 160 I CA -0.462 60.893 61.300 0.091 0.000 1.091 160 I CB 1.948 39.909 38.000 -0.065 0.000 1.242 160 I HN 0.568 nan 8.210 nan 0.000 0.439 161 Q N 5.844 125.772 119.800 0.213 0.000 2.361 161 Q HA 0.595 4.935 4.340 0.000 0.000 0.250 161 Q C -0.391 175.721 176.000 0.186 0.000 1.023 161 Q CA -0.521 55.370 55.803 0.147 0.000 0.915 161 Q CB 1.179 30.016 28.738 0.164 0.000 1.238 161 Q HN 0.787 nan 8.270 nan 0.000 0.451 162 A N 3.050 125.933 122.820 0.105 0.000 2.351 162 A HA 0.504 4.825 4.320 0.000 0.000 0.257 162 A C -0.212 177.438 177.584 0.110 0.000 1.087 162 A CA -0.432 51.664 52.037 0.099 0.000 0.798 162 A CB 0.239 19.264 19.000 0.041 0.000 1.033 162 A HN 0.942 nan 8.150 nan 0.000 0.488 163 C N 0.614 119.990 119.300 0.126 0.000 2.712 163 C HA 0.897 5.357 4.460 0.000 0.000 0.308 163 C C -0.285 174.781 174.990 0.127 0.000 1.201 163 C CA -1.295 57.827 59.018 0.172 0.000 1.554 163 C CB 1.349 29.286 27.740 0.327 0.000 2.117 163 C HN 0.835 nan 8.230 nan 0.000 0.480 164 R N 1.122 121.694 120.500 0.120 0.000 2.486 164 R HA 0.677 5.017 4.340 0.000 0.000 0.286 164 R C 0.740 177.089 176.300 0.081 0.000 0.999 164 R CA 0.065 56.210 56.100 0.075 0.000 0.993 164 R CB 1.583 31.912 30.300 0.049 0.000 1.084 164 R HN 1.179 nan 8.270 nan 0.000 0.487 201 P HA 0.724 nan 4.420 nan 0.000 0.292 201 P C -0.633 176.507 177.300 -0.267 0.000 1.287 201 P CA -0.004 63.005 63.100 -0.152 0.000 0.800 201 P CB 2.494 34.111 31.700 -0.138 0.000 0.945 202 A N 1.900 124.530 122.820 -0.317 0.000 2.566 202 A HA 0.920 5.240 4.320 0.000 0.000 0.291 202 A C -0.452 176.862 177.584 -0.450 0.000 1.278 202 A CA -0.291 51.335 52.037 -0.685 0.000 0.711 202 A CB 1.283 19.879 19.000 -0.674 0.000 1.332 202 A HN 0.680 nan 8.150 nan 0.000 0.478 203 G N -1.565 106.907 108.800 -0.546 0.000 2.658 203 G HA2 0.711 4.672 3.960 0.000 0.000 0.292 203 G HA3 0.711 4.672 3.960 0.000 0.000 0.292 203 G C -0.059 174.994 174.900 0.255 0.000 1.320 203 G CA -0.023 44.992 45.100 -0.142 0.000 0.933 203 G HN 1.758 nan 8.290 nan 0.000 0.476 204 A N 0.488 123.456 122.820 0.246 0.000 2.565 204 A HA 0.404 4.724 4.320 0.000 0.000 0.237 204 A C 0.795 178.591 177.584 0.354 0.000 1.053 204 A CA 1.109 53.304 52.037 0.262 0.000 0.755 204 A CB -0.169 18.939 19.000 0.180 0.000 0.980 204 A HN 1.065 nan 8.150 nan 0.000 0.506 205 D N -0.664 119.918 120.400 0.304 0.000 3.079 205 D HA -0.174 4.466 4.640 0.000 0.000 0.214 205 D C -0.418 175.973 176.300 0.151 0.000 1.145 205 D CA 1.411 55.555 54.000 0.240 0.000 0.958 205 D CB -1.839 39.067 40.800 0.177 0.000 1.117 205 D HN 0.520 nan 8.370 nan 0.000 0.416 206 F N 0.053 120.087 119.950 0.140 0.000 2.389 206 F HA 0.439 4.967 4.527 0.001 0.000 0.337 206 F C 0.704 176.607 175.800 0.172 0.000 1.112 206 F CA -0.690 57.412 58.000 0.171 0.000 1.192 206 F CB 0.968 40.064 39.000 0.161 0.000 1.185 206 F HN -0.135 nan 8.300 nan 0.000 0.552 207 L N 5.279 126.710 121.223 0.347 0.000 2.439 207 L HA 0.507 4.848 4.340 0.000 0.000 0.270 207 L C -1.362 175.693 176.870 0.310 0.000 0.972 207 L CA -0.806 54.216 54.840 0.304 0.000 0.836 207 L CB 1.315 43.512 42.059 0.230 0.000 1.255 207 L HN 0.401 nan 8.230 nan 0.000 0.404 208 M N 4.906 124.665 119.600 0.266 0.000 2.167 208 M HA 0.460 4.941 4.480 0.000 0.000 0.333 208 M C -1.017 175.274 176.300 -0.014 0.000 1.030 208 M CA -0.199 55.145 55.300 0.073 0.000 0.963 208 M CB 1.118 33.731 32.600 0.020 0.000 1.589 208 M HN 0.560 nan 8.290 nan 0.000 0.431 209 C N 3.726 122.958 119.300 -0.114 0.000 2.379 209 C HA 0.753 5.213 4.460 0.000 0.000 0.323 209 C C -0.656 174.220 174.990 -0.190 0.000 1.262 209 C CA -0.937 58.101 59.018 0.034 0.000 1.581 209 C CB 0.140 28.001 27.740 0.201 0.000 2.221 209 C HN 0.733 nan 8.230 nan 0.000 0.497 210 Y N 0.864 121.218 120.300 0.091 0.000 2.409 210 Y HA 0.354 4.904 4.550 0.000 0.000 0.343 210 Y C 1.511 177.168 175.900 -0.405 0.000 0.973 210 Y CA -0.469 57.572 58.100 -0.098 0.000 1.064 210 Y CB 1.928 40.354 38.460 -0.056 0.000 1.207 210 Y HN 0.790 nan 8.280 nan 0.000 0.452 211 S N 0.505 115.875 115.700 -0.550 0.000 2.423 211 S HA 0.014 4.484 4.470 0.000 0.000 0.231 211 S C 0.469 174.874 174.600 -0.325 0.000 1.014 211 S CA 0.763 58.321 58.200 -1.071 0.000 0.965 211 S CB -0.012 62.843 63.200 -0.574 0.000 0.785 211 S HN 0.409 nan 8.310 nan 0.000 0.495 212 V N -0.883 118.967 119.914 -0.106 0.000 3.167 212 V HA 0.759 4.879 4.120 0.000 0.000 0.310 212 V C 1.217 177.314 176.094 0.006 0.000 1.207 212 V CA -0.376 61.930 62.300 0.010 0.000 1.059 212 V CB 1.122 32.958 31.823 0.023 0.000 1.079 212 V HN 0.262 nan 8.190 nan 0.000 0.446 213 A N 1.311 124.153 122.820 0.038 0.000 1.893 213 A HA -0.201 4.120 4.320 0.000 0.000 0.222 213 A C 1.612 178.952 177.584 -0.408 0.000 1.309 213 A CA 2.933 54.892 52.037 -0.130 0.000 0.681 213 A CB -0.469 18.623 19.000 0.154 0.000 0.842 213 A HN 0.925 nan 8.150 nan 0.000 0.468 214 E N -4.406 115.305 120.200 -0.814 0.000 2.879 214 E HA 0.208 4.558 4.350 0.000 0.000 0.206 214 E C 1.678 177.936 176.600 -0.569 0.000 0.969 214 E CA 1.008 56.925 56.400 -0.806 0.000 1.496 214 E CB -0.168 28.982 29.700 -0.917 0.000 1.454 214 E HN 0.501 nan 8.360 nan 0.000 0.750 215 G N -1.041 107.371 108.800 -0.647 0.000 2.645 215 G HA2 0.129 4.089 3.960 0.000 0.000 0.210 215 G HA3 0.129 4.089 3.960 0.000 0.000 0.210 215 G C 0.096 175.005 174.900 0.015 0.000 1.304 215 G CA 0.278 45.233 45.100 -0.242 0.000 0.556 215 G HN 0.004 nan 8.290 nan 0.000 1.003 216 Y N -0.940 119.387 120.300 0.045 0.000 2.835 216 Y HA -0.263 4.288 4.550 0.001 0.000 0.470 216 Y C 0.242 176.243 175.900 0.170 0.000 1.154 216 Y CA 0.617 58.769 58.100 0.086 0.000 2.680 216 Y CB -1.723 36.780 38.460 0.073 0.000 1.184 216 Y HN 0.613 nan 8.280 nan 0.000 0.622 217 Y N 0.318 120.767 120.300 0.249 0.000 2.442 217 Y HA 0.560 5.110 4.550 0.000 0.000 0.330 217 Y C -0.933 175.056 175.900 0.148 0.000 1.100 217 Y CA -0.535 57.656 58.100 0.151 0.000 1.034 217 Y CB 2.180 40.714 38.460 0.123 0.000 1.285 217 Y HN 0.444 nan 8.280 nan 0.000 0.440 218 S N 5.036 120.222 115.700 -0.858 0.000 2.557 218 S HA 0.292 4.762 4.470 0.000 0.000 0.291 218 S C -1.517 172.421 174.600 -1.103 0.000 1.116 218 S CA -0.597 57.176 58.200 -0.710 0.000 0.992 218 S CB 0.479 63.508 63.200 -0.285 0.000 1.028 218 S HN 0.850 nan 8.310 nan 0.000 0.484 219 H N 4.586 123.119 119.070 -0.895 0.000 2.815 219 H HA 0.179 4.735 4.556 0.001 0.000 0.350 219 H C 0.721 175.712 175.328 -0.563 0.000 1.080 219 H CA 0.104 55.640 56.048 -0.852 0.000 1.433 219 H CB 0.566 29.269 29.762 -1.765 0.000 1.432 219 H HN 0.694 nan 8.280 nan 0.000 0.592 220 R N 3.214 123.181 120.500 -0.887 0.000 2.738 220 R HA 0.024 4.364 4.340 0.000 0.000 0.268 220 R C -0.199 175.958 176.300 -0.238 0.000 1.062 220 R CA -0.554 55.276 56.100 -0.450 0.000 1.158 220 R CB 0.376 30.452 30.300 -0.373 0.000 1.046 220 R HN 0.514 nan 8.270 nan 0.000 0.493 221 E N 1.119 121.259 120.200 -0.100 0.000 2.452 221 E HA -0.021 4.329 4.350 0.000 0.000 0.261 221 E C -0.366 176.240 176.600 0.011 0.000 0.987 221 E CA 0.572 56.962 56.400 -0.018 0.000 0.926 221 E CB 0.732 30.441 29.700 0.015 0.000 0.934 221 E HN 0.670 nan 8.360 nan 0.000 0.452 222 T N -0.607 113.980 114.554 0.054 0.000 2.919 222 T HA 0.270 4.620 4.350 0.000 0.000 0.282 222 T C 1.202 175.936 174.700 0.057 0.000 1.020 222 T CA -0.471 61.672 62.100 0.072 0.000 0.994 222 T CB 0.797 69.735 68.868 0.118 0.000 1.180 222 T HN 0.139 nan 8.240 nan 0.000 0.566 223 V N 1.545 121.492 119.914 0.055 0.000 2.324 223 V HA -0.178 3.943 4.120 0.000 0.000 0.250 223 V C 2.315 178.434 176.094 0.042 0.000 1.060 223 V CA 1.993 64.319 62.300 0.043 0.000 1.042 223 V CB -0.896 30.951 31.823 0.042 0.000 0.650 223 V HN 0.811 nan 8.190 nan 0.000 0.450 224 N N -0.038 118.696 118.700 0.055 0.000 2.398 224 N HA 0.230 4.970 4.740 0.000 0.000 0.188 224 N C 0.792 176.335 175.510 0.055 0.000 1.122 224 N CA 1.009 54.090 53.050 0.051 0.000 0.866 224 N CB 0.889 39.412 38.487 0.060 0.000 0.970 224 N HN 0.623 nan 8.380 nan 0.000 0.462 225 G N 0.218 109.053 108.800 0.058 0.000 2.409 225 G HA2 -0.175 3.785 3.960 0.000 0.000 0.421 225 G HA3 -0.175 3.785 3.960 0.000 0.000 0.421 225 G C -0.760 174.190 174.900 0.084 0.000 1.259 225 G CA -0.294 44.839 45.100 0.055 0.000 1.011 225 G HN 0.280 nan 8.290 nan 0.000 0.497 226 S N -0.835 114.922 115.700 0.094 0.000 2.654 226 S HA 0.577 5.047 4.470 0.000 0.000 0.283 226 S C 0.882 175.633 174.600 0.250 0.000 1.180 226 S CA 0.142 58.416 58.200 0.124 0.000 1.021 226 S CB 1.574 64.843 63.200 0.114 0.000 1.018 226 S HN 0.810 nan 8.310 nan 0.000 0.532 227 W N 0.568 121.931 121.300 0.104 0.000 2.335 227 W HA -0.108 4.553 4.660 0.001 0.000 0.311 227 W C 2.211 178.789 176.519 0.099 0.000 1.213 227 W CA 0.917 58.303 57.345 0.068 0.000 1.274 227 W CB -1.390 28.109 29.460 0.065 0.000 1.148 227 W HN 1.002 nan 8.180 nan 0.000 0.498 228 Y N 0.549 121.022 120.300 0.287 0.000 2.145 228 Y HA -0.228 4.323 4.550 0.001 0.000 0.286 228 Y C 2.261 178.232 175.900 0.117 0.000 1.145 228 Y CA 1.831 60.040 58.100 0.181 0.000 1.148 228 Y CB -0.700 37.855 38.460 0.158 0.000 0.981 228 Y HN -0.265 nan 8.280 nan 0.000 0.507 229 I N 0.513 121.130 120.570 0.078 0.000 2.286 229 I HA -0.268 3.902 4.170 0.000 0.000 0.245 229 I C 2.299 178.373 176.117 -0.071 0.000 1.104 229 I CA 1.360 62.630 61.300 -0.049 0.000 1.397 229 I CB -1.484 36.547 38.000 0.051 0.000 1.072 229 I HN 0.390 nan 8.210 nan 0.000 0.417 230 Q N 0.458 120.265 119.800 0.010 0.000 2.061 230 Q HA -0.234 4.107 4.340 0.000 0.000 0.204 230 Q C 1.884 177.853 176.000 -0.052 0.000 0.984 230 Q CA 1.792 57.594 55.803 -0.003 0.000 0.846 230 Q CB -0.074 28.701 28.738 0.061 0.000 0.902 230 Q HN 0.472 nan 8.270 nan 0.000 0.421 231 D N 0.451 120.821 120.400 -0.051 0.000 2.097 231 D HA -0.138 4.502 4.640 0.000 0.000 0.197 231 D C 1.897 178.112 176.300 -0.141 0.000 0.984 231 D CA 0.586 54.538 54.000 -0.080 0.000 0.826 231 D CB -0.296 40.476 40.800 -0.048 0.000 0.973 231 D HN 0.076 nan 8.370 nan 0.000 0.460 232 L N 0.924 121.994 121.223 -0.255 0.000 1.978 232 L HA -0.242 4.098 4.340 0.000 0.000 0.218 232 L C 2.330 179.075 176.870 -0.208 0.000 1.075 232 L CA 1.815 56.480 54.840 -0.291 0.000 0.767 232 L CB -0.832 40.956 42.059 -0.451 0.000 0.890 232 L HN 0.077 nan 8.230 nan 0.000 0.434 233 C N -0.406 118.780 119.300 -0.190 0.000 2.425 233 C HA -0.149 4.311 4.460 0.000 0.000 0.277 233 C C 2.707 177.604 174.990 -0.154 0.000 1.280 233 C CA 1.016 59.923 59.018 -0.185 0.000 1.744 233 C CB -0.977 26.677 27.740 -0.144 0.000 1.989 233 C HN 0.715 nan 8.230 nan 0.000 0.491 234 E N 0.334 120.462 120.200 -0.121 0.000 2.051 234 E HA -0.217 4.133 4.350 0.000 0.000 0.192 234 E C 2.169 178.701 176.600 -0.114 0.000 0.991 234 E CA 1.316 57.651 56.400 -0.108 0.000 0.799 234 E CB -0.096 29.556 29.700 -0.081 0.000 0.748 234 E HN 0.416 nan 8.360 nan 0.000 0.449 235 M N 0.508 120.065 119.600 -0.072 0.000 2.086 235 M HA -0.150 4.330 4.480 0.000 0.000 0.261 235 M C 2.504 178.792 176.300 -0.019 0.000 1.067 235 M CA 1.217 56.529 55.300 0.019 0.000 1.116 235 M CB -1.062 31.565 32.600 0.045 0.000 1.348 235 M HN 0.245 nan 8.290 nan 0.000 0.407 236 L N -0.408 120.758 121.223 -0.096 0.000 2.013 236 L HA -0.191 4.149 4.340 0.000 0.000 0.212 236 L C 2.663 179.454 176.870 -0.131 0.000 1.073 236 L CA 1.611 56.373 54.840 -0.130 0.000 0.753 236 L CB -1.439 40.437 42.059 -0.304 0.000 0.890 236 L HN 0.403 nan 8.230 nan 0.000 0.432 237 G N -0.475 108.228 108.800 -0.161 0.000 2.418 237 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 237 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 237 G C 1.727 176.523 174.900 -0.173 0.000 1.158 237 G CA 0.986 45.995 45.100 -0.152 0.000 0.771 237 G HN 0.295 nan 8.290 nan 0.000 0.545 238 K N -1.102 119.134 120.400 -0.273 0.000 2.098 238 K HA 0.073 4.393 4.320 0.000 0.000 0.203 238 K C 1.584 177.872 176.600 -0.521 0.000 1.051 238 K CA 0.661 56.652 56.287 -0.494 0.000 0.957 238 K CB 0.018 32.043 32.500 -0.792 0.000 0.738 238 K HN 0.409 nan 8.250 nan 0.000 0.447 239 Y N -1.133 119.159 120.300 -0.013 0.000 2.481 239 Y HA 0.311 4.861 4.550 0.000 0.000 0.247 239 Y C 1.801 177.726 175.900 0.041 0.000 1.151 239 Y CA -0.127 57.981 58.100 0.012 0.000 1.238 239 Y CB 0.126 38.585 38.460 -0.002 0.000 1.179 239 Y HN 0.109 nan 8.280 nan 0.000 0.524 240 G N 0.535 109.421 108.800 0.144 0.000 2.469 240 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 240 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 240 G C 1.745 176.766 174.900 0.201 0.000 1.150 240 G CA 1.537 46.734 45.100 0.162 0.000 0.763 240 G HN 0.441 nan 8.290 nan 0.000 0.561 241 S N -0.016 115.772 115.700 0.146 0.000 2.603 241 S HA 0.149 4.620 4.470 0.000 0.000 0.220 241 S C 1.873 176.574 174.600 0.168 0.000 0.967 241 S CA 1.144 59.440 58.200 0.160 0.000 0.920 241 S CB 0.086 63.371 63.200 0.142 0.000 0.773 241 S HN 0.580 nan 8.310 nan 0.000 0.529 242 S N 0.220 116.024 115.700 0.173 0.000 2.930 242 S HA 0.422 4.892 4.470 0.000 0.000 0.253 242 S C 0.303 175.031 174.600 0.214 0.000 1.083 242 S CA -0.544 57.792 58.200 0.227 0.000 0.836 242 S CB -0.375 62.983 63.200 0.263 0.000 0.814 242 S HN 0.365 nan 8.310 nan 0.000 0.467 243 L N 2.643 123.970 121.223 0.172 0.000 2.399 243 L HA 0.455 4.795 4.340 0.000 0.000 0.266 243 L C 0.626 177.473 176.870 -0.039 0.000 1.114 243 L CA -0.574 54.327 54.840 0.101 0.000 0.804 243 L CB 0.765 42.828 42.059 0.006 0.000 1.146 243 L HN 0.321 nan 8.230 nan 0.000 0.451 244 E N 1.022 121.106 120.200 -0.193 0.000 2.414 244 E HA -0.135 4.215 4.350 0.000 0.000 0.263 244 E C 0.396 176.864 176.600 -0.221 0.000 1.000 244 E CA 0.229 56.318 56.400 -0.518 0.000 0.914 244 E CB 0.672 30.170 29.700 -0.338 0.000 0.948 244 E HN 0.410 nan 8.360 nan 0.000 0.444 245 F N 3.273 123.008 119.950 -0.358 0.000 2.234 245 F HA -0.193 4.334 4.527 0.000 0.000 0.299 245 F C 2.391 178.042 175.800 -0.249 0.000 1.087 245 F CA 2.086 59.960 58.000 -0.210 0.000 1.340 245 F CB -0.170 38.739 39.000 -0.153 0.000 1.031 245 F HN 0.567 nan 8.300 nan 0.000 0.500 246 T N -3.053 111.333 114.554 -0.280 0.000 2.995 246 T HA -0.095 4.255 4.350 0.000 0.000 0.269 246 T C 1.712 176.186 174.700 -0.377 0.000 1.091 246 T CA 1.216 63.005 62.100 -0.518 0.000 1.128 246 T CB -0.472 68.281 68.868 -0.190 0.000 0.891 246 T HN 0.403 nan 8.240 nan 0.000 0.492 247 E N 0.804 120.873 120.200 -0.217 0.000 2.072 247 E HA 0.001 4.351 4.350 0.000 0.000 0.191 247 E C 2.110 178.578 176.600 -0.220 0.000 0.985 247 E CA 1.025 57.334 56.400 -0.153 0.000 0.801 247 E CB -0.275 29.354 29.700 -0.119 0.000 0.750 247 E HN 0.435 nan 8.360 nan 0.000 0.452 248 L N 1.028 122.080 121.223 -0.286 0.000 2.017 248 L HA -0.204 4.137 4.340 0.000 0.000 0.208 248 L C 2.269 178.922 176.870 -0.362 0.000 1.073 248 L CA 1.129 55.797 54.840 -0.288 0.000 0.745 248 L CB -0.124 41.777 42.059 -0.262 0.000 0.894 248 L HN 0.164 nan 8.230 nan 0.000 0.432 249 L N -0.814 120.042 121.223 -0.612 0.000 2.127 249 L HA -0.248 4.092 4.340 0.000 0.000 0.211 249 L C 2.449 179.207 176.870 -0.186 0.000 1.089 249 L CA 1.771 56.285 54.840 -0.543 0.000 0.757 249 L CB -1.037 40.392 42.059 -1.051 0.000 0.899 249 L HN 0.343 nan 8.230 nan 0.000 0.434 250 T N 0.205 114.695 114.554 -0.107 0.000 2.777 250 T HA -0.123 4.228 4.350 0.000 0.000 0.266 250 T C 2.001 176.725 174.700 0.040 0.000 1.040 250 T CA 1.006 63.180 62.100 0.123 0.000 1.141 250 T CB -0.161 68.785 68.868 0.130 0.000 0.868 250 T HN 0.215 nan 8.240 nan 0.000 0.444 251 L N 0.812 122.009 121.223 -0.044 0.000 2.083 251 L HA -0.093 4.247 4.340 0.000 0.000 0.209 251 L C 2.632 179.494 176.870 -0.013 0.000 1.083 251 L CA 1.005 55.818 54.840 -0.045 0.000 0.752 251 L CB -0.799 41.203 42.059 -0.094 0.000 0.899 251 L HN 0.179 nan 8.230 nan 0.000 0.433 252 V N -0.022 119.875 119.914 -0.028 0.000 2.358 252 V HA -0.246 3.874 4.120 0.000 0.000 0.246 252 V C 2.221 178.368 176.094 0.088 0.000 1.047 252 V CA 1.651 63.950 62.300 -0.002 0.000 1.035 252 V CB -0.708 31.078 31.823 -0.062 0.000 0.658 252 V HN 0.469 nan 8.190 nan 0.000 0.452 253 N N 0.316 119.097 118.700 0.134 0.000 2.061 253 N HA -0.216 4.524 4.740 0.000 0.000 0.193 253 N C 1.940 177.515 175.510 0.107 0.000 1.030 253 N CA 1.845 54.994 53.050 0.165 0.000 0.856 253 N CB -0.431 38.166 38.487 0.184 0.000 1.023 253 N HN 0.468 nan 8.380 nan 0.000 0.424 254 R N 0.983 121.524 120.500 0.068 0.000 2.070 254 R HA -0.090 4.251 4.340 0.000 0.000 0.232 254 R C 2.107 178.417 176.300 0.016 0.000 1.138 254 R CA 1.639 57.761 56.100 0.037 0.000 0.936 254 R CB -0.156 30.155 30.300 0.017 0.000 0.839 254 R HN 0.007 nan 8.270 nan 0.000 0.429 255 K N -0.248 120.155 120.400 0.005 0.000 2.034 255 K HA -0.163 4.157 4.320 0.000 0.000 0.214 255 K C 1.842 178.413 176.600 -0.049 0.000 1.051 255 K CA 2.137 58.407 56.287 -0.028 0.000 0.931 255 K CB -0.371 32.114 32.500 -0.025 0.000 0.715 255 K HN 0.091 nan 8.250 nan 0.000 0.446 256 V N 0.711 120.636 119.914 0.019 0.000 2.343 256 V HA -0.243 3.877 4.120 0.000 0.000 0.247 256 V C 2.249 178.363 176.094 0.034 0.000 1.051 256 V CA 2.107 64.439 62.300 0.053 0.000 1.036 256 V CB -0.656 31.307 31.823 0.234 0.000 0.654 256 V HN 0.607 nan 8.190 nan 0.000 0.451 257 S N -0.682 115.060 115.700 0.070 0.000 2.481 257 S HA -0.169 4.301 4.470 0.000 0.000 0.231 257 S C 1.745 176.351 174.600 0.010 0.000 0.996 257 S CA 0.978 59.225 58.200 0.078 0.000 0.942 257 S CB -0.334 62.921 63.200 0.091 0.000 0.768 257 S HN 0.696 nan 8.310 nan 0.000 0.520 258 Q N 0.291 120.064 119.800 -0.044 0.000 2.432 258 Q HA 0.208 4.548 4.340 0.000 0.000 0.205 258 Q C 0.557 176.462 176.000 -0.158 0.000 0.945 258 Q CA 0.094 55.852 55.803 -0.076 0.000 0.924 258 Q CB 0.187 28.886 28.738 -0.065 0.000 1.016 258 Q HN 0.540 nan 8.270 nan 0.000 0.503 259 R N 1.189 121.513 120.500 -0.294 0.000 2.679 259 R HA 0.228 4.569 4.340 0.000 0.000 0.269 259 R C -0.251 175.791 176.300 -0.430 0.000 1.076 259 R CA 0.322 56.082 56.100 -0.566 0.000 1.160 259 R CB 0.586 30.130 30.300 -1.260 0.000 1.054 259 R HN 0.100 nan 8.270 nan 0.000 0.507 260 R N 0.177 120.480 120.500 -0.328 0.000 2.698 260 R HA 0.401 4.741 4.340 0.000 0.000 0.275 260 R C -0.674 175.736 176.300 0.185 0.000 1.001 260 R CA -0.971 55.124 56.100 -0.007 0.000 0.896 260 R CB 1.121 31.431 30.300 0.016 0.000 1.218 260 R HN 0.355 nan 8.270 nan 0.000 0.462 268 S N -0.164 115.561 115.700 0.042 0.000 2.339 268 S HA 0.208 4.678 4.470 0.000 0.000 0.213 268 S C 1.330 175.940 174.600 0.017 0.000 1.033 268 S CA 0.633 58.849 58.200 0.027 0.000 0.950 268 S CB -0.520 62.692 63.200 0.020 0.000 0.893 268 S HN 0.597 nan 8.310 nan 0.000 0.492 269 A N 0.846 123.674 122.820 0.013 0.000 2.423 269 A HA 0.537 4.857 4.320 0.000 0.000 0.246 269 A C 0.955 178.526 177.584 -0.022 0.000 1.278 269 A CA -0.385 51.654 52.037 0.002 0.000 0.903 269 A CB -0.530 18.474 19.000 0.008 0.000 0.997 269 A HN 0.585 nan 8.150 nan 0.000 0.510 270 I N -1.054 119.502 120.570 -0.024 0.000 3.626 270 I HA 0.243 4.413 4.170 0.000 0.000 0.345 270 I C 1.189 177.247 176.117 -0.098 0.000 1.502 270 I CA -0.005 61.252 61.300 -0.071 0.000 1.135 270 I CB 0.183 38.204 38.000 0.035 0.000 1.456 270 I HN 0.173 nan 8.210 nan 0.000 0.460 271 G N 1.315 110.054 108.800 -0.103 0.000 3.262 271 G HA2 0.075 4.035 3.960 0.000 0.000 0.228 271 G HA3 0.075 4.035 3.960 0.000 0.000 0.228 271 G C 1.115 175.964 174.900 -0.086 0.000 1.197 271 G CA -0.131 44.928 45.100 -0.068 0.000 0.819 271 G HN 0.390 nan 8.290 nan 0.000 0.531 272 K N 0.154 120.440 120.400 -0.189 0.000 2.118 272 K HA 0.327 4.647 4.320 0.000 0.000 0.214 272 K C 0.912 177.506 176.600 -0.010 0.000 1.023 272 K CA 0.496 56.703 56.287 -0.134 0.000 0.948 272 K CB 0.097 32.450 32.500 -0.245 0.000 0.851 272 K HN 0.210 nan 8.250 nan 0.000 0.455 273 K N 0.186 120.633 120.400 0.078 0.000 2.889 273 K HA 0.123 4.443 4.320 0.000 0.000 0.290 273 K C -1.869 175.085 176.600 0.590 0.000 1.035 273 K CA -0.725 55.723 56.287 0.268 0.000 0.776 273 K CB 0.790 33.379 32.500 0.147 0.000 1.457 273 K HN 0.139 nan 8.250 nan 0.000 0.363 274 Q N 1.250 121.392 119.800 0.571 0.000 2.330 274 Q HA 0.571 4.911 4.340 0.000 0.000 0.269 274 Q C -1.537 174.643 176.000 0.301 0.000 1.022 274 Q CA -0.874 55.197 55.803 0.446 0.000 0.796 274 Q CB 2.016 31.048 28.738 0.490 0.000 1.271 274 Q HN 0.396 nan 8.270 nan 0.000 0.450 275 V N 6.197 126.258 119.914 0.245 0.000 2.378 275 V HA 0.452 4.572 4.120 0.000 0.000 0.288 275 V C -2.287 173.922 176.094 0.191 0.000 1.016 275 V CA -1.638 60.779 62.300 0.195 0.000 0.840 275 V CB 1.219 33.132 31.823 0.150 0.000 0.994 275 V HN 0.784 nan 8.190 nan 0.000 0.431 276 P HA 0.524 nan 4.420 nan 0.000 0.282 276 P C -0.877 176.540 177.300 0.194 0.000 1.287 276 P CA -0.478 62.732 63.100 0.183 0.000 0.792 276 P CB 0.904 32.783 31.700 0.298 0.000 1.163 277 C N 1.066 120.503 119.300 0.229 0.000 3.082 277 C HA 0.827 5.287 4.460 0.000 0.000 0.324 277 C C -1.675 173.520 174.990 0.341 0.000 1.210 277 C CA -0.612 58.520 59.018 0.189 0.000 1.366 277 C CB -0.475 27.341 27.740 0.127 0.000 1.756 277 C HN 0.572 nan 8.230 nan 0.000 0.485 278 F N 2.903 122.960 119.950 0.179 0.000 2.577 278 F HA 0.918 5.445 4.527 0.000 0.000 0.318 278 F C -0.276 175.635 175.800 0.186 0.000 1.065 278 F CA -0.690 57.421 58.000 0.186 0.000 0.929 278 F CB 1.438 40.511 39.000 0.121 0.000 1.237 278 F HN 0.841 nan 8.300 nan 0.000 0.468 279 A N 1.712 124.745 122.820 0.356 0.000 2.335 279 A HA 0.654 4.974 4.320 0.000 0.000 0.304 279 A C -0.959 176.802 177.584 0.295 0.000 1.118 279 A CA -0.649 51.520 52.037 0.219 0.000 0.757 279 A CB 1.204 20.337 19.000 0.222 0.000 1.188 279 A HN 0.907 nan 8.150 nan 0.000 0.460 280 S N 2.344 118.203 115.700 0.264 0.000 2.449 280 S HA 0.593 5.063 4.470 0.000 0.000 0.310 280 S C 0.185 174.918 174.600 0.220 0.000 1.096 280 S CA -0.502 57.874 58.200 0.292 0.000 1.095 280 S CB 0.382 63.792 63.200 0.351 0.000 1.007 280 S HN 0.603 nan 8.310 nan 0.000 0.474 281 M N 5.090 124.835 119.600 0.241 0.000 2.673 281 M HA 0.325 4.805 4.480 0.000 0.000 0.334 281 M C -0.652 175.792 176.300 0.240 0.000 1.211 281 M CA -0.086 55.343 55.300 0.215 0.000 0.962 281 M CB 0.206 32.937 32.600 0.218 0.000 1.343 281 M HN 0.391 nan 8.290 nan 0.000 0.511 282 L N 0.110 121.485 121.223 0.254 0.000 2.453 282 L HA 0.254 4.595 4.340 0.000 0.000 0.261 282 L C 1.381 178.389 176.870 0.231 0.000 1.179 282 L CA 0.020 55.047 54.840 0.311 0.000 0.813 282 L CB 0.865 43.129 42.059 0.341 0.000 1.110 282 L HN 0.341 nan 8.230 nan 0.000 0.466 283 T N -2.812 111.851 114.554 0.181 0.000 3.040 283 T HA 0.306 4.656 4.350 0.000 0.000 0.266 283 T C 0.288 174.915 174.700 -0.122 0.000 1.005 283 T CA -0.283 61.839 62.100 0.037 0.000 0.906 283 T CB 0.289 69.168 68.868 0.018 0.000 1.082 283 T HN 0.506 nan 8.240 nan 0.000 0.531 284 K N 0.547 120.814 120.400 -0.222 0.000 2.522 284 K HA 0.527 4.848 4.320 0.000 0.000 0.275 284 K C -1.196 175.347 176.600 -0.094 0.000 1.006 284 K CA -1.046 55.032 56.287 -0.348 0.000 0.890 284 K CB 2.134 34.127 32.500 -0.844 0.000 1.475 284 K HN -0.060 nan 8.250 nan 0.000 0.441 285 K N 0.982 121.350 120.400 -0.053 0.000 2.295 285 K HA 0.240 4.560 4.320 0.000 0.000 0.270 285 K C -0.737 175.905 176.600 0.071 0.000 1.011 285 K CA -0.464 55.830 56.287 0.012 0.000 0.953 285 K CB 0.356 32.875 32.500 0.032 0.000 0.956 285 K HN 0.220 nan 8.250 nan 0.000 0.477 286 L N 3.427 124.607 121.223 -0.071 0.000 2.349 286 L HA 0.317 4.657 4.340 0.000 0.000 0.278 286 L C -1.211 175.316 176.870 -0.571 0.000 0.996 286 L CA -0.134 54.594 54.840 -0.186 0.000 0.825 286 L CB 0.979 42.917 42.059 -0.202 0.000 1.243 286 L HN 0.605 nan 8.230 nan 0.000 0.412 287 H N 4.670 123.449 119.070 -0.485 0.000 2.679 287 H HA 0.428 4.984 4.556 0.001 0.000 0.367 287 H C -1.173 173.652 175.328 -0.838 0.000 1.162 287 H CA -0.389 55.234 56.048 -0.708 0.000 1.181 287 H CB 1.969 31.149 29.762 -0.970 0.000 1.693 287 H HN 0.497 nan 8.280 nan 0.000 0.538 288 F N 1.892 121.702 119.950 -0.233 0.000 2.664 288 F HA 0.217 4.744 4.527 0.000 0.000 0.322 288 F C -0.237 175.503 175.800 -0.100 0.000 1.324 288 F CA -0.735 57.186 58.000 -0.131 0.000 1.154 288 F CB -0.457 38.510 39.000 -0.055 0.000 1.236 288 F HN 0.290 nan 8.300 nan 0.000 0.532 289 F N 1.421 121.482 119.950 0.185 0.000 2.545 289 F HA 0.262 4.789 4.527 0.001 0.000 0.348 289 F C -1.500 174.352 175.800 0.087 0.000 1.163 289 F CA -2.463 55.603 58.000 0.109 0.000 1.331 289 F CB -0.364 38.659 39.000 0.037 0.000 1.138 289 F HN 0.058 nan 8.300 nan 0.000 0.602 290 P HA -0.024 nan 4.420 nan 0.000 0.260 290 P C -0.832 176.534 177.300 0.111 0.000 1.185 290 P CA 0.175 63.360 63.100 0.142 0.000 0.763 290 P CB 0.177 31.939 31.700 0.105 0.000 0.776 291 K N 1.576 122.019 120.400 0.072 0.000 2.298 291 K HA 0.200 4.520 4.320 0.000 0.000 0.280 291 K C 0.598 177.216 176.600 0.030 0.000 1.032 291 K CA -0.203 56.114 56.287 0.050 0.000 0.958 291 K CB 0.578 33.093 32.500 0.025 0.000 0.978 291 K HN 0.214 nan 8.250 nan 0.000 0.472 292 S N 3.841 119.555 115.700 0.023 0.000 3.940 292 S HA 0.027 4.498 4.470 0.000 0.000 0.210 292 S C -0.100 174.503 174.600 0.005 0.000 1.419 292 S CA -0.271 57.935 58.200 0.010 0.000 0.912 292 S CB -1.136 62.065 63.200 0.001 0.000 1.489 292 S HN 0.781 nan 8.310 nan 0.000 0.469 293 N N 0.000 118.704 118.700 0.006 0.000 1.763 293 N HA 0.000 4.740 4.740 0.000 0.000 0.220 293 N CA 0.000 53.052 53.050 0.003 0.000 0.885 293 N CB 0.000 38.488 38.487 0.002 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667