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 2rhd_1_A DATA FIRST_RESID 3 DATA SEQUENCE NPEYDYLFKL LLIGDSGVGK SCLLLRFADD TYTDSYISTI GVDFKIRTIS DATA SEQUENCE LENKTVKLQI WDTAGXXXXX XXXXSYYRGA HGIIIVYDVT DRDSFDNVKQ DATA SEQUENCE WIQEIDRYAM ENVNKLLVGN KCDLVSKRVV TSDEGRELAD SHGIKFIETS DATA SEQUENCE AKNAYNVEQA FHTMAGEIKK RVQ 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.467 175.510 -0.071 0.000 1.280 3 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 3 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 4 P HA 0.104 nan 4.420 nan 0.000 0.266 4 P C 1.014 178.224 177.300 -0.149 0.000 1.195 4 P CA -0.130 62.873 63.100 -0.162 0.000 0.768 4 P CB 1.355 32.930 31.700 -0.209 0.000 0.838 5 E N 1.070 121.167 120.200 -0.172 0.000 2.077 5 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 5 E C -0.187 176.435 176.600 0.037 0.000 0.989 5 E CA 0.921 57.300 56.400 -0.036 0.000 0.800 5 E CB 0.098 29.846 29.700 0.079 0.000 0.746 5 E HN 0.629 nan 8.360 nan 0.000 0.452 6 Y N -3.189 117.068 120.300 -0.071 0.000 2.597 6 Y HA 0.378 4.926 4.550 -0.003 0.000 0.340 6 Y C 0.013 175.828 175.900 -0.141 0.000 1.097 6 Y CA -1.163 56.883 58.100 -0.091 0.000 1.037 6 Y CB 0.843 39.250 38.460 -0.087 0.000 1.305 6 Y HN -0.305 nan 8.280 nan 0.000 0.463 7 D N 0.233 120.617 120.400 -0.025 0.000 2.271 7 D HA 0.031 4.669 4.640 -0.003 0.000 0.206 7 D C -0.731 175.259 176.300 -0.516 0.000 0.967 7 D CA 1.518 55.339 54.000 -0.299 0.000 0.867 7 D CB 0.334 40.961 40.800 -0.289 0.000 0.960 7 D HN 0.453 nan 8.370 nan 0.000 0.509 8 Y N -0.390 119.930 120.300 0.034 0.000 2.544 8 Y HA 0.391 4.939 4.550 -0.003 0.000 0.342 8 Y C -0.854 174.940 175.900 -0.177 0.000 1.062 8 Y CA -1.113 56.899 58.100 -0.146 0.000 1.023 8 Y CB 1.936 40.048 38.460 -0.581 0.000 1.308 8 Y HN -0.288 nan 8.280 nan 0.000 0.457 9 L N 3.913 125.166 121.223 0.050 0.000 2.319 9 L HA 0.698 5.037 4.340 -0.003 0.000 0.281 9 L C -2.098 174.818 176.870 0.076 0.000 1.005 9 L CA -0.495 54.316 54.840 -0.049 0.000 0.828 9 L CB 0.215 42.336 42.059 0.102 0.000 1.227 9 L HN 0.334 nan 8.230 nan 0.000 0.415 10 F N 3.686 123.604 119.950 -0.053 0.000 2.444 10 F HA 0.537 5.063 4.527 -0.002 0.000 0.342 10 F C 0.222 176.136 175.800 0.190 0.000 1.121 10 F CA -1.151 56.815 58.000 -0.056 0.000 0.997 10 F CB 1.517 40.477 39.000 -0.068 0.000 1.130 10 F HN 0.339 nan 8.300 nan 0.000 0.454 11 K N 4.553 125.387 120.400 0.723 0.000 2.211 11 K HA 0.649 4.967 4.320 -0.003 0.000 0.275 11 K C -0.915 175.941 176.600 0.427 0.000 1.024 11 K CA -0.378 56.236 56.287 0.544 0.000 0.887 11 K CB 1.408 34.194 32.500 0.477 0.000 1.084 11 K HN 0.518 nan 8.250 nan 0.000 0.463 12 L N 4.023 125.486 121.223 0.400 0.000 2.362 12 L HA 0.530 4.868 4.340 -0.003 0.000 0.271 12 L C -1.098 175.982 176.870 0.351 0.000 1.002 12 L CA -1.328 53.691 54.840 0.299 0.000 0.818 12 L CB 1.505 43.723 42.059 0.265 0.000 1.298 12 L HN 0.385 nan 8.230 nan 0.000 0.420 13 L N 3.396 124.755 121.223 0.227 0.000 2.362 13 L HA 0.584 4.922 4.340 -0.003 0.000 0.275 13 L C -1.132 175.801 176.870 0.105 0.000 0.998 13 L CA -0.230 54.729 54.840 0.199 0.000 0.820 13 L CB 1.877 44.006 42.059 0.118 0.000 1.270 13 L HN 0.403 nan 8.230 nan 0.000 0.415 14 L N 6.162 127.441 121.223 0.094 0.000 2.275 14 L HA 0.717 5.055 4.340 -0.003 0.000 0.288 14 L C 0.057 176.875 176.870 -0.087 0.000 1.046 14 L CA -0.438 54.403 54.840 0.000 0.000 0.805 14 L CB 1.373 43.455 42.059 0.039 0.000 1.193 14 L HN 0.629 nan 8.230 nan 0.000 0.426 15 I N -0.596 119.859 120.570 -0.191 0.000 2.934 15 I HA 1.104 5.272 4.170 -0.003 0.000 0.306 15 I C 0.043 175.757 176.117 -0.670 0.000 1.110 15 I CA -0.230 60.805 61.300 -0.442 0.000 1.019 15 I CB 1.117 38.867 38.000 -0.417 0.000 1.227 15 I HN 0.866 nan 8.210 nan 0.000 0.434 16 G N 1.211 109.309 108.800 -1.169 0.000 2.361 16 G HA2 0.339 4.298 3.960 -0.003 0.000 0.305 16 G HA3 0.339 4.298 3.960 -0.003 0.000 0.305 16 G C -1.712 173.013 174.900 -0.290 0.000 1.367 16 G CA -0.568 43.999 45.100 -0.889 0.000 0.951 16 G HN 1.038 nan 8.290 nan 0.000 0.615 17 D N 0.404 120.925 120.400 0.201 0.000 2.400 17 D HA 0.429 5.068 4.640 -0.003 0.000 0.238 17 D C 1.045 177.460 176.300 0.191 0.000 1.157 17 D CA 0.458 54.668 54.000 0.350 0.000 0.889 17 D CB 0.796 41.802 40.800 0.344 0.000 1.199 17 D HN 0.403 nan 8.370 nan 0.000 0.436 18 S N 0.230 116.048 115.700 0.197 0.000 2.546 18 S HA 0.377 4.845 4.470 -0.003 0.000 0.290 18 S C 1.413 176.095 174.600 0.136 0.000 1.290 18 S CA 0.431 58.721 58.200 0.149 0.000 1.069 18 S CB 0.710 63.997 63.200 0.145 0.000 0.846 18 S HN 0.707 nan 8.310 nan 0.000 0.495 19 G N 0.909 109.785 108.800 0.127 0.000 2.176 19 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.232 19 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.232 19 G C 0.767 175.735 174.900 0.114 0.000 0.986 19 G CA 0.241 45.416 45.100 0.124 0.000 0.643 19 G HN 1.302 nan 8.290 nan 0.000 0.522 20 V N -1.943 118.034 119.914 0.105 0.000 2.871 20 V HA 0.522 4.641 4.120 -0.003 0.000 0.256 20 V C 1.888 178.024 176.094 0.070 0.000 1.082 20 V CA 1.887 64.243 62.300 0.093 0.000 1.105 20 V CB -0.125 31.754 31.823 0.094 0.000 0.713 20 V HN 2.279 nan 8.190 nan 0.000 0.473 21 G N 0.005 108.850 108.800 0.076 0.000 2.145 21 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.145 21 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.145 21 G C 0.488 175.432 174.900 0.073 0.000 1.017 21 G CA 0.232 45.384 45.100 0.087 0.000 0.682 21 G HN 0.462 nan 8.290 nan 0.000 0.504 22 K N 0.517 120.947 120.400 0.050 0.000 2.009 22 K HA -0.061 4.258 4.320 -0.003 0.000 0.210 22 K C 2.607 179.255 176.600 0.079 0.000 1.049 22 K CA 1.818 58.133 56.287 0.047 0.000 0.929 22 K CB -0.254 32.253 32.500 0.011 0.000 0.714 22 K HN 0.295 nan 8.250 nan 0.000 0.440 23 S N 0.800 116.534 115.700 0.057 0.000 2.368 23 S HA -0.151 4.317 4.470 -0.003 0.000 0.225 23 S C 2.257 176.891 174.600 0.056 0.000 1.030 23 S CA 1.080 59.304 58.200 0.041 0.000 0.999 23 S CB -0.382 62.813 63.200 -0.008 0.000 0.844 23 S HN 0.357 nan 8.310 nan 0.000 0.459 24 C N 1.421 120.765 119.300 0.074 0.000 2.429 24 C HA 0.004 4.462 4.460 -0.003 0.000 0.277 24 C C 2.508 177.607 174.990 0.182 0.000 1.262 24 C CA 0.484 59.578 59.018 0.126 0.000 1.733 24 C CB -1.512 26.348 27.740 0.201 0.000 2.010 24 C HN 0.531 nan 8.230 nan 0.000 0.483 25 L N -0.046 121.286 121.223 0.182 0.000 2.046 25 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 25 L C 2.536 179.590 176.870 0.306 0.000 1.077 25 L CA 1.048 56.038 54.840 0.249 0.000 0.747 25 L CB -0.651 41.536 42.059 0.214 0.000 0.896 25 L HN 0.317 nan 8.230 nan 0.000 0.432 26 L N -0.244 121.119 121.223 0.233 0.000 2.027 26 L HA -0.187 4.151 4.340 -0.003 0.000 0.206 26 L C 2.305 179.208 176.870 0.056 0.000 1.074 26 L CA 1.709 56.630 54.840 0.135 0.000 0.745 26 L CB -0.461 41.664 42.059 0.111 0.000 0.898 26 L HN 0.095 nan 8.230 nan 0.000 0.433 27 L N -0.828 120.426 121.223 0.053 0.000 2.046 27 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 27 L C 2.747 179.640 176.870 0.039 0.000 1.077 27 L CA 1.379 56.230 54.840 0.017 0.000 0.747 27 L CB -0.573 41.487 42.059 0.002 0.000 0.896 27 L HN 0.287 nan 8.230 nan 0.000 0.432 28 R N 0.257 120.823 120.500 0.110 0.000 2.073 28 R HA -0.226 4.112 4.340 -0.003 0.000 0.234 28 R C 2.171 178.527 176.300 0.094 0.000 1.134 28 R CA 1.767 57.942 56.100 0.125 0.000 0.952 28 R CB -0.868 29.540 30.300 0.179 0.000 0.850 28 R HN 0.240 nan 8.270 nan 0.000 0.433 29 F N 0.283 120.181 119.950 -0.087 0.000 2.113 29 F HA 0.081 4.606 4.527 -0.002 0.000 0.297 29 F C 1.980 177.648 175.800 -0.220 0.000 1.103 29 F CA 1.649 59.515 58.000 -0.224 0.000 1.248 29 F CB -0.688 37.894 39.000 -0.697 0.000 0.999 29 F HN 0.133 nan 8.300 nan 0.000 0.475 30 A N -0.832 121.821 122.820 -0.278 0.000 1.935 30 A HA -0.012 4.306 4.320 -0.003 0.000 0.214 30 A C 1.494 178.930 177.584 -0.247 0.000 1.178 30 A CA 1.666 53.500 52.037 -0.339 0.000 0.640 30 A CB -0.451 18.436 19.000 -0.190 0.000 0.825 30 A HN 0.411 nan 8.150 nan 0.000 0.447 31 D N -1.733 118.575 120.400 -0.152 0.000 2.474 31 D HA 0.119 4.757 4.640 -0.003 0.000 0.213 31 D C -0.273 175.981 176.300 -0.077 0.000 1.120 31 D CA 0.507 54.442 54.000 -0.109 0.000 0.836 31 D CB 0.253 41.005 40.800 -0.079 0.000 1.019 31 D HN 0.269 nan 8.370 nan 0.000 0.507 32 D N 1.082 121.443 120.400 -0.064 0.000 2.708 32 D HA -0.152 4.486 4.640 -0.003 0.000 0.236 32 D C -0.561 175.748 176.300 0.014 0.000 1.146 32 D CA 1.133 55.122 54.000 -0.019 0.000 0.662 32 D CB -1.100 39.679 40.800 -0.036 0.000 1.059 32 D HN 0.323 nan 8.370 nan 0.000 0.428 33 T N -2.255 112.317 114.554 0.030 0.000 2.932 33 T HA 0.666 5.015 4.350 -0.003 0.000 0.289 33 T C -0.636 174.146 174.700 0.137 0.000 1.039 33 T CA -0.916 61.216 62.100 0.053 0.000 1.024 33 T CB 2.385 71.256 68.868 0.005 0.000 1.090 33 T HN 0.209 nan 8.240 nan 0.000 0.496 34 Y N 0.127 120.428 120.300 0.001 0.000 2.482 34 Y HA 0.571 5.119 4.550 -0.003 0.000 0.334 34 Y C -0.941 174.962 175.900 0.006 0.000 1.091 34 Y CA -0.487 57.618 58.100 0.009 0.000 1.027 34 Y CB 2.282 40.755 38.460 0.021 0.000 1.306 34 Y HN 1.071 nan 8.280 nan 0.000 0.446 35 T N 4.133 118.234 114.554 -0.755 0.000 2.893 35 T HA 0.259 4.608 4.350 -0.003 0.000 0.293 35 T C -0.019 174.174 174.700 -0.845 0.000 1.027 35 T CA -0.545 61.214 62.100 -0.568 0.000 0.988 35 T CB 1.114 69.830 68.868 -0.253 0.000 1.043 35 T HN 0.791 nan 8.240 nan 0.000 0.461 36 D N 2.051 122.227 120.400 -0.374 0.000 2.312 36 D HA 0.042 4.680 4.640 -0.003 0.000 0.211 36 D C 0.587 176.839 176.300 -0.081 0.000 0.964 36 D CA 0.581 54.503 54.000 -0.131 0.000 0.877 36 D CB 0.243 41.085 40.800 0.071 0.000 0.924 36 D HN 0.423 nan 8.370 nan 0.000 0.515 37 S N 0.557 116.198 115.700 -0.099 0.000 2.562 37 S HA -0.021 4.447 4.470 -0.003 0.000 0.281 37 S C 0.028 174.624 174.600 -0.007 0.000 1.333 37 S CA -0.534 57.650 58.200 -0.026 0.000 1.052 37 S CB 0.560 63.739 63.200 -0.035 0.000 0.884 37 S HN 0.173 nan 8.310 nan 0.000 0.506 38 Y N 2.971 123.243 120.300 -0.047 0.000 2.712 38 Y HA 0.217 4.765 4.550 -0.002 0.000 0.333 38 Y C -0.354 175.522 175.900 -0.039 0.000 1.225 38 Y CA -0.097 57.982 58.100 -0.034 0.000 1.499 38 Y CB 0.050 38.502 38.460 -0.014 0.000 1.288 38 Y HN 0.485 nan 8.280 nan 0.000 0.575 39 I N 6.409 126.456 120.570 -0.871 0.000 2.382 39 I HA 0.120 4.288 4.170 -0.003 0.000 0.285 39 I C 0.861 176.315 176.117 -1.104 0.000 1.007 39 I CA -0.058 60.788 61.300 -0.758 0.000 1.142 39 I CB 1.621 39.405 38.000 -0.361 0.000 1.289 39 I HN 0.813 nan 8.210 nan 0.000 0.453 40 S N 2.667 117.865 115.700 -0.838 0.000 2.377 40 S HA 0.019 4.487 4.470 -0.003 0.000 0.223 40 S C 0.902 175.397 174.600 -0.174 0.000 1.030 40 S CA 0.529 58.503 58.200 -0.376 0.000 0.970 40 S CB 0.159 63.328 63.200 -0.052 0.000 0.830 40 S HN 0.631 nan 8.310 nan 0.000 0.473 41 T N 0.259 114.715 114.554 -0.163 0.000 2.933 41 T HA 0.538 4.886 4.350 -0.003 0.000 0.305 41 T C 0.645 175.280 174.700 -0.109 0.000 1.092 41 T CA -0.655 61.387 62.100 -0.097 0.000 1.008 41 T CB 1.358 70.194 68.868 -0.054 0.000 1.102 41 T HN 0.368 nan 8.240 nan 0.000 0.469 42 I N 1.549 122.067 120.570 -0.087 0.000 3.176 42 I HA 0.390 4.558 4.170 -0.003 0.000 0.275 42 I C 1.616 177.676 176.117 -0.095 0.000 1.298 42 I CA 0.789 62.034 61.300 -0.091 0.000 1.445 42 I CB -0.502 37.452 38.000 -0.077 0.000 1.075 42 I HN 0.928 nan 8.210 nan 0.000 0.482 43 G N 1.499 110.247 108.800 -0.087 0.000 2.195 43 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.246 43 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.246 43 G C 0.264 175.099 174.900 -0.109 0.000 0.984 43 G CA 0.145 45.193 45.100 -0.087 0.000 0.633 43 G HN 0.850 nan 8.290 nan 0.000 0.525 44 V N -3.600 116.231 119.914 -0.138 0.000 3.040 44 V HA 0.786 4.904 4.120 -0.003 0.000 0.312 44 V C 0.783 176.759 176.094 -0.197 0.000 1.115 44 V CA -0.140 62.031 62.300 -0.214 0.000 0.998 44 V CB 1.807 33.441 31.823 -0.315 0.000 1.042 44 V HN -0.095 nan 8.190 nan 0.000 0.433 45 D N 0.977 121.224 120.400 -0.255 0.000 2.144 45 D HA 0.094 4.733 4.640 -0.003 0.000 0.200 45 D C 0.243 176.495 176.300 -0.080 0.000 0.978 45 D CA 2.334 56.307 54.000 -0.045 0.000 0.833 45 D CB 0.088 40.980 40.800 0.153 0.000 0.961 45 D HN 0.680 nan 8.370 nan 0.000 0.470 46 F N -1.714 118.049 119.950 -0.311 0.000 2.686 46 F HA 0.553 5.078 4.527 -0.003 0.000 0.311 46 F C -0.821 174.762 175.800 -0.363 0.000 1.128 46 F CA -1.415 56.237 58.000 -0.580 0.000 0.946 46 F CB 1.139 39.385 39.000 -1.257 0.000 1.336 46 F HN -0.538 nan 8.300 nan 0.000 0.457 47 K N 2.016 122.360 120.400 -0.093 0.000 2.208 47 K HA 0.606 4.925 4.320 -0.003 0.000 0.247 47 K C -1.144 175.448 176.600 -0.012 0.000 0.953 47 K CA -0.635 55.604 56.287 -0.081 0.000 0.837 47 K CB 2.514 34.956 32.500 -0.096 0.000 1.131 47 K HN 0.591 nan 8.250 nan 0.000 0.431 48 I N 2.130 122.678 120.570 -0.036 0.000 2.406 48 I HA 0.405 4.573 4.170 -0.003 0.000 0.290 48 I C -0.064 175.983 176.117 -0.117 0.000 0.999 48 I CA -0.603 60.662 61.300 -0.058 0.000 1.124 48 I CB 1.646 39.628 38.000 -0.030 0.000 1.289 48 I HN 0.443 nan 8.210 nan 0.000 0.441 49 R N 3.144 123.570 120.500 -0.124 0.000 2.604 49 R HA 0.569 4.908 4.340 -0.003 0.000 0.281 49 R C -1.112 175.107 176.300 -0.136 0.000 1.020 49 R CA -0.406 55.588 56.100 -0.177 0.000 0.899 49 R CB 2.209 32.299 30.300 -0.350 0.000 1.205 49 R HN 0.619 nan 8.270 nan 0.000 0.450 50 T N 5.281 119.755 114.554 -0.134 0.000 2.795 50 T HA 0.464 4.813 4.350 -0.003 0.000 0.282 50 T C 0.066 174.728 174.700 -0.064 0.000 0.980 50 T CA -0.502 61.535 62.100 -0.105 0.000 1.012 50 T CB 0.564 69.382 68.868 -0.084 0.000 0.936 50 T HN 0.523 nan 8.240 nan 0.000 0.457 51 I N -0.658 119.887 120.570 -0.042 0.000 3.067 51 I HA 0.875 5.043 4.170 -0.003 0.000 0.312 51 I C -0.320 175.823 176.117 0.043 0.000 1.073 51 I CA -1.035 60.277 61.300 0.020 0.000 1.016 51 I CB 2.300 40.276 38.000 -0.041 0.000 1.227 51 I HN 0.480 nan 8.210 nan 0.000 0.456 52 S N 2.820 118.582 115.700 0.104 0.000 2.454 52 S HA 0.711 5.179 4.470 -0.003 0.000 0.306 52 S C -0.929 173.744 174.600 0.122 0.000 1.100 52 S CA -0.662 57.594 58.200 0.092 0.000 1.087 52 S CB 0.704 63.951 63.200 0.078 0.000 1.019 52 S HN 0.559 nan 8.310 nan 0.000 0.480 53 L N 4.279 125.562 121.223 0.100 0.000 2.372 53 L HA 0.579 4.917 4.340 -0.003 0.000 0.273 53 L C 0.979 177.902 176.870 0.088 0.000 0.989 53 L CA 0.050 54.953 54.840 0.104 0.000 0.841 53 L CB 0.875 42.992 42.059 0.097 0.000 1.225 53 L HN 1.055 nan 8.230 nan 0.000 0.414 54 E N 3.083 123.329 120.200 0.076 0.000 3.466 54 E HA -0.375 3.973 4.350 -0.003 0.000 0.425 54 E C 0.740 177.376 176.600 0.059 0.000 1.529 54 E CA 2.131 58.568 56.400 0.062 0.000 1.326 54 E CB -1.336 28.400 29.700 0.060 0.000 1.408 54 E HN 0.955 nan 8.360 nan 0.000 0.411 55 N N 1.195 119.934 118.700 0.065 0.000 2.177 55 N HA 0.146 4.884 4.740 -0.003 0.000 0.218 55 N C -0.286 175.265 175.510 0.069 0.000 1.182 55 N CA 0.245 53.330 53.050 0.058 0.000 0.882 55 N CB 0.787 39.302 38.487 0.048 0.000 1.052 55 N HN 0.486 nan 8.380 nan 0.000 0.519 56 K N 0.883 121.341 120.400 0.097 0.000 2.164 56 K HA 0.355 4.673 4.320 -0.003 0.000 0.258 56 K C -0.531 176.130 176.600 0.102 0.000 0.951 56 K CA -0.378 55.985 56.287 0.126 0.000 0.844 56 K CB 1.803 34.460 32.500 0.262 0.000 1.099 56 K HN -0.097 nan 8.250 nan 0.000 0.435 57 T N 1.666 116.268 114.554 0.080 0.000 2.771 57 T HA 0.301 4.649 4.350 -0.003 0.000 0.291 57 T C -0.134 174.604 174.700 0.063 0.000 0.954 57 T CA -0.469 61.669 62.100 0.064 0.000 1.045 57 T CB 0.640 69.545 68.868 0.062 0.000 0.917 57 T HN 0.128 nan 8.240 nan 0.000 0.484 58 V N 4.650 124.553 119.914 -0.017 0.000 2.378 58 V HA 0.398 4.516 4.120 -0.003 0.000 0.288 58 V C 0.202 176.168 176.094 -0.214 0.000 1.016 58 V CA -1.004 61.195 62.300 -0.167 0.000 0.840 58 V CB 1.559 33.211 31.823 -0.285 0.000 0.994 58 V HN 0.723 nan 8.190 nan 0.000 0.431 59 K N 5.387 125.581 120.400 -0.343 0.000 2.258 59 K HA 0.577 4.895 4.320 -0.003 0.000 0.284 59 K C -1.045 175.379 176.600 -0.292 0.000 1.051 59 K CA -0.460 55.569 56.287 -0.430 0.000 0.923 59 K CB 0.673 32.611 32.500 -0.937 0.000 1.046 59 K HN 0.622 nan 8.250 nan 0.000 0.474 60 L N 4.532 125.662 121.223 -0.154 0.000 2.282 60 L HA 0.319 4.658 4.340 -0.003 0.000 0.288 60 L C -0.180 176.656 176.870 -0.057 0.000 1.033 60 L CA -0.600 54.226 54.840 -0.023 0.000 0.807 60 L CB 1.581 43.691 42.059 0.085 0.000 1.209 60 L HN 0.649 nan 8.230 nan 0.000 0.423 61 Q N 4.503 124.273 119.800 -0.049 0.000 2.348 61 Q HA 0.612 4.951 4.340 -0.003 0.000 0.265 61 Q C -1.339 174.550 176.000 -0.185 0.000 0.998 61 Q CA -0.461 55.208 55.803 -0.223 0.000 0.831 61 Q CB 1.476 29.990 28.738 -0.374 0.000 1.251 61 Q HN 0.592 nan 8.270 nan 0.000 0.456 62 I N 3.342 123.780 120.570 -0.221 0.000 2.466 62 I HA 0.445 4.613 4.170 -0.003 0.000 0.289 62 I C -0.672 175.411 176.117 -0.055 0.000 1.026 62 I CA -0.745 60.560 61.300 0.009 0.000 1.078 62 I CB 1.340 39.401 38.000 0.102 0.000 1.249 62 I HN 0.474 nan 8.210 nan 0.000 0.429 63 W N 4.647 126.025 121.300 0.129 0.000 2.551 63 W HA 0.235 4.894 4.660 -0.002 0.000 0.330 63 W C 0.193 176.750 176.519 0.064 0.000 1.063 63 W CA -0.404 57.003 57.345 0.104 0.000 1.222 63 W CB 2.007 31.505 29.460 0.064 0.000 1.349 63 W HN 0.612 nan 8.180 nan 0.000 0.536 64 D N 0.027 120.577 120.400 0.249 0.000 2.398 64 D HA -0.015 4.623 4.640 -0.003 0.000 0.210 64 D C 0.468 176.816 176.300 0.081 0.000 1.094 64 D CA 0.214 54.296 54.000 0.137 0.000 0.839 64 D CB 0.192 41.048 40.800 0.094 0.000 0.963 64 D HN 0.152 nan 8.370 nan 0.000 0.506 65 T N -2.338 112.281 114.554 0.109 0.000 2.916 65 T HA 0.724 5.072 4.350 -0.003 0.000 0.298 65 T C -0.084 174.561 174.700 -0.093 0.000 1.031 65 T CA -0.702 61.405 62.100 0.011 0.000 0.993 65 T CB 2.143 71.035 68.868 0.040 0.000 1.045 65 T HN 0.174 nan 8.240 nan 0.000 0.454 66 A N 2.296 124.943 122.820 -0.289 0.000 2.386 66 A HA 0.724 5.042 4.320 -0.003 0.000 0.246 66 A C 1.059 178.377 177.584 -0.444 0.000 1.089 66 A CA -0.040 51.634 52.037 -0.604 0.000 0.790 66 A CB -0.501 17.672 19.000 -1.377 0.000 1.042 66 A HN 1.386 nan 8.150 nan 0.000 0.497 78 Y N 1.718 121.913 120.300 -0.175 0.000 2.151 78 Y HA -0.129 4.420 4.550 -0.002 0.000 0.284 78 Y C 1.105 176.730 175.900 -0.459 0.000 1.166 78 Y CA 2.316 60.216 58.100 -0.334 0.000 1.163 78 Y CB -0.111 38.086 38.460 -0.437 0.000 0.974 78 Y HN 0.728 nan 8.280 nan 0.000 0.511 79 Y N 0.059 120.366 120.300 0.011 0.000 2.468 79 Y HA 0.226 4.775 4.550 -0.003 0.000 0.268 79 Y C 0.638 176.403 175.900 -0.224 0.000 1.177 79 Y CA -0.232 57.821 58.100 -0.078 0.000 1.265 79 Y CB 0.195 38.684 38.460 0.048 0.000 1.103 79 Y HN -0.041 nan 8.280 nan 0.000 0.522 80 R N -1.077 119.282 120.500 -0.234 0.000 4.000 80 R HA -0.219 4.119 4.340 -0.003 0.000 0.362 80 R C 1.238 177.333 176.300 -0.343 0.000 1.183 80 R CA 0.799 56.607 56.100 -0.487 0.000 1.011 80 R CB -2.588 27.098 30.300 -1.024 0.000 1.501 80 R HN 0.662 nan 8.270 nan 0.000 0.553 81 G N 0.001 108.705 108.800 -0.161 0.000 2.249 81 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.273 81 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.273 81 G C 0.441 175.203 174.900 -0.231 0.000 1.036 81 G CA 0.993 46.002 45.100 -0.152 0.000 0.824 81 G HN 1.026 nan 8.290 nan 0.000 0.504 82 A N -0.995 121.731 122.820 -0.157 0.000 2.498 82 A HA 0.541 4.860 4.320 -0.003 0.000 0.239 82 A C 1.020 178.495 177.584 -0.183 0.000 1.068 82 A CA 1.098 53.073 52.037 -0.104 0.000 0.766 82 A CB 0.195 19.207 19.000 0.020 0.000 1.003 82 A HN 0.655 nan 8.150 nan 0.000 0.497 83 H N 1.060 120.143 119.070 0.021 0.000 2.482 83 H HA 0.310 4.864 4.556 -0.003 0.000 0.286 83 H C 1.153 176.424 175.328 -0.096 0.000 1.017 83 H CA 1.178 57.190 56.048 -0.060 0.000 1.322 83 H CB 0.403 30.089 29.762 -0.126 0.000 1.426 83 H HN 0.757 nan 8.280 nan 0.000 0.546 84 G N -0.161 108.674 108.800 0.059 0.000 2.682 84 G HA2 0.557 4.516 3.960 -0.003 0.000 0.300 84 G HA3 0.557 4.516 3.960 -0.003 0.000 0.300 84 G C -1.314 173.599 174.900 0.022 0.000 1.391 84 G CA -0.639 44.464 45.100 0.004 0.000 0.990 84 G HN 0.087 nan 8.290 nan 0.000 0.501 85 I N 1.900 122.465 120.570 -0.009 0.000 2.418 85 I HA 0.364 4.533 4.170 -0.003 0.000 0.287 85 I C -0.461 175.634 176.117 -0.037 0.000 1.008 85 I CA -0.677 60.624 61.300 0.002 0.000 1.104 85 I CB 2.178 40.185 38.000 0.012 0.000 1.264 85 I HN 0.230 nan 8.210 nan 0.000 0.438 86 I N 7.206 127.739 120.570 -0.061 0.000 2.304 86 I HA 0.316 4.484 4.170 -0.003 0.000 0.291 86 I C -0.286 175.771 176.117 -0.099 0.000 1.018 86 I CA -0.357 60.871 61.300 -0.120 0.000 1.260 86 I CB 0.849 38.705 38.000 -0.239 0.000 1.390 86 I HN 0.377 nan 8.210 nan 0.000 0.475 87 I N 7.465 127.997 120.570 -0.062 0.000 2.304 87 I HA 0.241 4.409 4.170 -0.003 0.000 0.291 87 I C -0.210 175.907 176.117 -0.002 0.000 1.018 87 I CA -0.479 60.788 61.300 -0.054 0.000 1.260 87 I CB 1.029 39.035 38.000 0.011 0.000 1.390 87 I HN 0.197 nan 8.210 nan 0.000 0.475 88 V N 7.316 127.198 119.914 -0.054 0.000 2.435 88 V HA 0.446 4.565 4.120 -0.003 0.000 0.290 88 V C -0.444 175.725 176.094 0.125 0.000 1.030 88 V CA -0.682 61.611 62.300 -0.011 0.000 0.881 88 V CB 0.978 32.759 31.823 -0.071 0.000 0.983 88 V HN 0.633 nan 8.190 nan 0.000 0.445 89 Y N 0.968 121.331 120.300 0.105 0.000 2.630 89 Y HA 0.841 5.389 4.550 -0.003 0.000 0.337 89 Y C -0.704 175.281 175.900 0.142 0.000 1.051 89 Y CA -1.552 56.646 58.100 0.163 0.000 1.121 89 Y CB 1.499 40.132 38.460 0.289 0.000 1.299 89 Y HN 0.518 nan 8.280 nan 0.000 0.498 90 D N 1.199 121.741 120.400 0.236 0.000 2.349 90 D HA 0.172 4.811 4.640 -0.003 0.000 0.232 90 D C 0.858 177.280 176.300 0.204 0.000 1.071 90 D CA -0.642 53.426 54.000 0.114 0.000 0.832 90 D CB 2.029 42.913 40.800 0.140 0.000 1.086 90 D HN 0.713 nan 8.370 nan 0.000 0.504 91 V N 2.181 122.140 119.914 0.076 0.000 3.026 91 V HA -0.116 4.002 4.120 -0.003 0.000 0.265 91 V C 1.547 177.711 176.094 0.116 0.000 1.121 91 V CA 2.108 64.495 62.300 0.146 0.000 1.142 91 V CB -1.451 30.414 31.823 0.070 0.000 0.730 91 V HN 0.699 nan 8.190 nan 0.000 0.503 92 T N -3.307 111.308 114.554 0.101 0.000 3.107 92 T HA 0.134 4.483 4.350 -0.003 0.000 0.249 92 T C 0.451 175.212 174.700 0.101 0.000 1.096 92 T CA 0.547 62.697 62.100 0.083 0.000 1.012 92 T CB -0.189 68.719 68.868 0.066 0.000 0.977 92 T HN 0.550 nan 8.240 nan 0.000 0.527 93 D N 0.638 121.126 120.400 0.146 0.000 2.389 93 D HA 0.340 4.979 4.640 -0.003 0.000 0.256 93 D C 0.989 177.407 176.300 0.196 0.000 1.239 93 D CA -0.687 53.406 54.000 0.154 0.000 0.925 93 D CB 1.572 42.468 40.800 0.160 0.000 1.145 93 D HN -0.048 nan 8.370 nan 0.000 0.542 94 R N 2.879 123.471 120.500 0.155 0.000 2.105 94 R HA -0.156 4.182 4.340 -0.003 0.000 0.239 94 R C 1.197 177.618 176.300 0.201 0.000 1.135 94 R CA 2.081 58.287 56.100 0.176 0.000 0.967 94 R CB -0.347 30.025 30.300 0.120 0.000 0.861 94 R HN 0.416 nan 8.270 nan 0.000 0.442 95 D N -0.864 119.628 120.400 0.154 0.000 2.117 95 D HA -0.151 4.487 4.640 -0.003 0.000 0.197 95 D C 1.770 178.169 176.300 0.165 0.000 0.987 95 D CA 1.880 55.958 54.000 0.130 0.000 0.829 95 D CB -0.170 40.693 40.800 0.105 0.000 0.961 95 D HN 0.372 nan 8.370 nan 0.000 0.460 96 S N -1.011 114.823 115.700 0.222 0.000 2.399 96 S HA -0.180 4.289 4.470 -0.003 0.000 0.231 96 S C 2.041 176.830 174.600 0.316 0.000 1.022 96 S CA 0.661 59.034 58.200 0.287 0.000 0.983 96 S CB -0.819 62.566 63.200 0.308 0.000 0.803 96 S HN 0.373 nan 8.310 nan 0.000 0.480 97 F N 2.974 122.976 119.950 0.088 0.000 2.098 97 F HA 0.053 4.579 4.527 -0.003 0.000 0.294 97 F C 1.944 177.673 175.800 -0.120 0.000 1.107 97 F CA 1.594 59.485 58.000 -0.183 0.000 1.234 97 F CB -0.653 38.155 39.000 -0.320 0.000 1.002 97 F HN 0.085 nan 8.300 nan 0.000 0.472 98 D N 0.453 120.773 120.400 -0.133 0.000 2.133 98 D HA -0.211 4.427 4.640 -0.003 0.000 0.195 98 D C 1.707 177.916 176.300 -0.153 0.000 0.997 98 D CA 1.382 55.261 54.000 -0.202 0.000 0.840 98 D CB -0.535 40.242 40.800 -0.038 0.000 0.947 98 D HN 0.321 nan 8.370 nan 0.000 0.452 99 N N 0.262 118.947 118.700 -0.025 0.000 2.453 99 N HA -0.081 4.657 4.740 -0.003 0.000 0.183 99 N C 1.926 177.494 175.510 0.097 0.000 1.041 99 N CA 0.064 53.119 53.050 0.009 0.000 0.900 99 N CB -0.183 38.356 38.487 0.087 0.000 0.961 99 N HN 0.079 nan 8.380 nan 0.000 0.443 100 V N 1.501 121.483 119.914 0.114 0.000 2.324 100 V HA -0.305 3.814 4.120 -0.003 0.000 0.250 100 V C 2.048 178.139 176.094 -0.006 0.000 1.060 100 V CA 1.645 64.022 62.300 0.127 0.000 1.042 100 V CB -0.390 31.372 31.823 -0.102 0.000 0.650 100 V HN 0.358 nan 8.190 nan 0.000 0.450 101 K N -0.486 119.837 120.400 -0.127 0.000 2.074 101 K HA -0.293 4.026 4.320 -0.003 0.000 0.209 101 K C 2.283 178.844 176.600 -0.065 0.000 1.048 101 K CA 1.909 58.133 56.287 -0.105 0.000 0.926 101 K CB -0.257 32.187 32.500 -0.094 0.000 0.713 101 K HN 0.334 nan 8.250 nan 0.000 0.444 102 Q N 0.021 119.764 119.800 -0.096 0.000 2.049 102 Q HA -0.118 4.220 4.340 -0.003 0.000 0.198 102 Q C 1.608 177.545 176.000 -0.105 0.000 0.971 102 Q CA 1.655 57.369 55.803 -0.147 0.000 0.833 102 Q CB -0.321 28.256 28.738 -0.267 0.000 0.896 102 Q HN 0.370 nan 8.270 nan 0.000 0.434 103 W N 0.342 121.653 121.300 0.018 0.000 2.318 103 W HA -0.202 4.457 4.660 -0.002 0.000 0.313 103 W C 2.020 178.559 176.519 0.032 0.000 1.221 103 W CA 1.004 58.389 57.345 0.066 0.000 1.266 103 W CB -0.353 29.149 29.460 0.070 0.000 1.150 103 W HN 0.146 nan 8.180 nan 0.000 0.496 104 I N -0.258 120.410 120.570 0.163 0.000 2.179 104 I HA -0.372 3.796 4.170 -0.003 0.000 0.242 104 I C 2.627 178.747 176.117 0.005 0.000 1.088 104 I CA 1.622 62.925 61.300 0.005 0.000 1.357 104 I CB -0.864 37.001 38.000 -0.224 0.000 1.051 104 I HN 0.116 nan 8.210 nan 0.000 0.409 105 Q N 0.877 120.680 119.800 0.006 0.000 2.096 105 Q HA -0.287 4.051 4.340 -0.003 0.000 0.208 105 Q C 2.069 178.064 176.000 -0.008 0.000 0.993 105 Q CA 2.079 57.877 55.803 -0.007 0.000 0.862 105 Q CB 0.008 28.739 28.738 -0.011 0.000 0.915 105 Q HN 0.531 nan 8.270 nan 0.000 0.416 106 E N -0.061 120.194 120.200 0.092 0.000 2.072 106 E HA -0.163 4.185 4.350 -0.003 0.000 0.191 106 E C 2.060 178.766 176.600 0.178 0.000 0.985 106 E CA 1.086 57.639 56.400 0.254 0.000 0.801 106 E CB -0.085 29.831 29.700 0.359 0.000 0.750 106 E HN 0.423 nan 8.360 nan 0.000 0.452 107 I N 1.725 122.323 120.570 0.046 0.000 2.127 107 I HA -0.291 3.877 4.170 -0.003 0.000 0.241 107 I C 1.820 177.785 176.117 -0.253 0.000 1.075 107 I CA 1.212 62.347 61.300 -0.274 0.000 1.334 107 I CB -0.249 37.652 38.000 -0.164 0.000 1.040 107 I HN 0.022 nan 8.210 nan 0.000 0.405 108 D N 0.383 120.686 120.400 -0.163 0.000 2.263 108 D HA -0.127 4.511 4.640 -0.003 0.000 0.208 108 D C 2.318 178.476 176.300 -0.236 0.000 0.971 108 D CA 1.064 54.968 54.000 -0.161 0.000 0.867 108 D CB -0.076 40.665 40.800 -0.099 0.000 0.929 108 D HN 0.348 nan 8.370 nan 0.000 0.492 109 R N -1.245 119.028 120.500 -0.379 0.000 2.146 109 R HA 0.060 4.398 4.340 -0.003 0.000 0.206 109 R C 1.093 176.979 176.300 -0.689 0.000 1.049 109 R CA 0.535 56.222 56.100 -0.688 0.000 1.029 109 R CB 0.232 29.817 30.300 -1.192 0.000 0.949 109 R HN 0.234 nan 8.270 nan 0.000 0.471 110 Y N -0.953 119.326 120.300 -0.036 0.000 2.453 110 Y HA 0.464 5.012 4.550 -0.003 0.000 0.247 110 Y C 0.679 176.577 175.900 -0.004 0.000 1.124 110 Y CA -0.701 57.426 58.100 0.044 0.000 1.243 110 Y CB 0.370 38.949 38.460 0.197 0.000 1.213 110 Y HN -0.036 nan 8.280 nan 0.000 0.523 111 A N 0.695 123.395 122.820 -0.199 0.000 2.239 111 A HA 0.542 4.861 4.320 -0.003 0.000 0.303 111 A C 0.467 177.985 177.584 -0.110 0.000 1.114 111 A CA -0.672 51.210 52.037 -0.258 0.000 0.871 111 A CB 0.275 18.928 19.000 -0.579 0.000 1.201 111 A HN 0.050 nan 8.150 nan 0.000 0.506 112 M N 0.071 119.618 119.600 -0.088 0.000 2.245 112 M HA 0.116 4.594 4.480 -0.003 0.000 0.335 112 M C 1.677 177.932 176.300 -0.074 0.000 1.155 112 M CA 0.994 56.256 55.300 -0.064 0.000 1.055 112 M CB -0.958 31.600 32.600 -0.070 0.000 1.670 112 M HN 1.046 nan 8.290 nan 0.000 0.447 113 E N 3.386 123.554 120.200 -0.054 0.000 2.130 113 E HA -0.184 4.164 4.350 -0.003 0.000 0.196 113 E C 0.985 177.552 176.600 -0.055 0.000 0.998 113 E CA 1.771 58.138 56.400 -0.055 0.000 0.806 113 E CB -0.475 29.202 29.700 -0.038 0.000 0.738 113 E HN 0.761 nan 8.360 nan 0.000 0.459 114 N N -0.147 118.526 118.700 -0.046 0.000 2.338 114 N HA 0.162 4.901 4.740 -0.003 0.000 0.251 114 N C -0.214 175.266 175.510 -0.050 0.000 1.199 114 N CA -0.065 52.959 53.050 -0.042 0.000 0.879 114 N CB 1.120 39.590 38.487 -0.029 0.000 1.159 114 N HN 0.306 nan 8.380 nan 0.000 0.514 115 V N 1.651 121.527 119.914 -0.064 0.000 2.720 115 V HA -0.074 4.044 4.120 -0.003 0.000 0.307 115 V C 0.128 176.183 176.094 -0.065 0.000 1.071 115 V CA 0.147 62.405 62.300 -0.070 0.000 1.199 115 V CB 0.047 31.812 31.823 -0.098 0.000 0.900 115 V HN 0.270 nan 8.190 nan 0.000 0.494 116 N N 4.997 123.658 118.700 -0.065 0.000 2.530 116 N HA 0.454 5.192 4.740 -0.003 0.000 0.277 116 N C -1.015 174.462 175.510 -0.054 0.000 1.168 116 N CA -0.249 52.763 53.050 -0.064 0.000 0.979 116 N CB 0.809 39.243 38.487 -0.088 0.000 1.141 116 N HN 0.665 nan 8.380 nan 0.000 0.459 117 K N 0.990 121.364 120.400 -0.044 0.000 2.422 117 K HA 0.594 4.913 4.320 -0.003 0.000 0.251 117 K C -1.612 174.972 176.600 -0.026 0.000 0.933 117 K CA -0.819 55.447 56.287 -0.035 0.000 0.798 117 K CB 2.063 34.545 32.500 -0.029 0.000 1.238 117 K HN 0.234 nan 8.250 nan 0.000 0.428 118 L N 3.016 124.220 121.223 -0.032 0.000 2.436 118 L HA 0.489 4.828 4.340 -0.003 0.000 0.268 118 L C -1.864 175.015 176.870 0.015 0.000 0.974 118 L CA -0.882 53.945 54.840 -0.022 0.000 0.826 118 L CB 1.697 43.702 42.059 -0.090 0.000 1.291 118 L HN 0.580 nan 8.230 nan 0.000 0.406 119 L N 5.814 127.104 121.223 0.113 0.000 2.276 119 L HA 0.686 5.025 4.340 -0.003 0.000 0.286 119 L C -1.104 175.902 176.870 0.226 0.000 1.061 119 L CA 0.014 54.997 54.840 0.239 0.000 0.807 119 L CB 1.421 43.713 42.059 0.388 0.000 1.177 119 L HN 0.453 nan 8.230 nan 0.000 0.429 120 V N 4.725 124.710 119.914 0.119 0.000 2.444 120 V HA 0.606 4.724 4.120 -0.003 0.000 0.294 120 V C 0.506 176.451 176.094 -0.248 0.000 1.022 120 V CA -0.472 61.770 62.300 -0.096 0.000 0.850 120 V CB 1.490 33.196 31.823 -0.195 0.000 0.992 120 V HN 0.894 nan 8.190 nan 0.000 0.426 121 G N 3.063 111.625 108.800 -0.397 0.000 2.404 121 G HA2 0.392 4.350 3.960 -0.003 0.000 0.316 121 G HA3 0.392 4.350 3.960 -0.003 0.000 0.316 121 G C -0.368 174.276 174.900 -0.427 0.000 1.074 121 G CA -0.309 44.276 45.100 -0.857 0.000 0.989 121 G HN 0.614 nan 8.290 nan 0.000 0.430 122 N N 1.265 119.752 118.700 -0.354 0.000 2.458 122 N HA 0.309 5.047 4.740 -0.003 0.000 0.271 122 N C 0.678 176.139 175.510 -0.082 0.000 1.210 122 N CA -0.501 52.456 53.050 -0.157 0.000 0.978 122 N CB 0.544 38.974 38.487 -0.094 0.000 1.206 122 N HN 0.517 nan 8.380 nan 0.000 0.536 123 K N -0.433 119.950 120.400 -0.028 0.000 3.291 123 K HA -0.178 4.140 4.320 -0.003 0.000 0.290 123 K C 0.777 177.375 176.600 -0.003 0.000 1.235 123 K CA 0.791 57.077 56.287 -0.002 0.000 0.848 123 K CB -2.688 29.826 32.500 0.024 0.000 1.295 123 K HN 0.705 nan 8.250 nan 0.000 0.497 124 C N -0.391 118.910 119.300 0.001 0.000 2.466 124 C HA -0.037 4.421 4.460 -0.003 0.000 0.283 124 C C 2.068 177.046 174.990 -0.020 0.000 1.472 124 C CA 0.626 59.649 59.018 0.008 0.000 1.765 124 C CB -0.612 27.157 27.740 0.048 0.000 1.724 124 C HN 0.576 nan 8.230 nan 0.000 0.560 125 D N 1.475 121.859 120.400 -0.028 0.000 2.269 125 D HA -0.104 4.535 4.640 -0.003 0.000 0.208 125 D C 1.015 177.294 176.300 -0.036 0.000 0.963 125 D CA 0.599 54.567 54.000 -0.053 0.000 0.864 125 D CB -0.406 40.356 40.800 -0.065 0.000 0.936 125 D HN 0.576 nan 8.370 nan 0.000 0.505 126 L N 2.587 123.800 121.223 -0.016 0.000 2.583 126 L HA 0.076 4.414 4.340 -0.003 0.000 0.239 126 L C 1.876 178.745 176.870 -0.002 0.000 1.347 126 L CA -0.589 54.250 54.840 -0.002 0.000 1.246 126 L CB 0.680 42.747 42.059 0.015 0.000 1.496 126 L HN -0.064 nan 8.230 nan 0.000 0.413 127 V N -2.346 117.561 119.914 -0.013 0.000 2.490 127 V HA -0.216 3.902 4.120 -0.003 0.000 0.250 127 V C 2.330 178.423 176.094 -0.002 0.000 1.061 127 V CA 1.931 64.224 62.300 -0.011 0.000 1.064 127 V CB -0.582 31.227 31.823 -0.023 0.000 0.670 127 V HN 0.767 nan 8.190 nan 0.000 0.461 128 S N -0.423 115.277 115.700 -0.000 0.000 2.461 128 S HA -0.004 4.465 4.470 -0.003 0.000 0.228 128 S C 1.747 176.353 174.600 0.011 0.000 1.005 128 S CA 0.606 58.808 58.200 0.004 0.000 0.942 128 S CB -0.342 62.861 63.200 0.004 0.000 0.776 128 S HN 0.613 nan 8.310 nan 0.000 0.514 129 K N 1.043 121.452 120.400 0.015 0.000 2.358 129 K HA 0.224 4.542 4.320 -0.003 0.000 0.197 129 K C 0.640 177.257 176.600 0.027 0.000 1.025 129 K CA -0.184 56.117 56.287 0.023 0.000 1.104 129 K CB 0.039 32.557 32.500 0.029 0.000 0.855 129 K HN 0.451 nan 8.250 nan 0.000 0.531 130 R N 1.780 122.294 120.500 0.022 0.000 2.522 130 R HA 0.013 4.352 4.340 -0.003 0.000 0.284 130 R C 0.893 177.205 176.300 0.020 0.000 1.032 130 R CA 0.248 56.363 56.100 0.025 0.000 1.049 130 R CB 0.558 30.869 30.300 0.018 0.000 0.956 130 R HN -0.064 nan 8.270 nan 0.000 0.422 131 V N 1.627 121.554 119.914 0.022 0.000 3.562 131 V HA 0.230 4.348 4.120 -0.003 0.000 0.270 131 V C -0.006 176.071 176.094 -0.027 0.000 1.418 131 V CA -0.204 62.102 62.300 0.010 0.000 1.033 131 V CB 0.887 32.727 31.823 0.029 0.000 0.820 131 V HN 0.308 nan 8.190 nan 0.000 0.441 132 V N 3.204 123.088 119.914 -0.050 0.000 2.370 132 V HA 0.534 4.653 4.120 -0.003 0.000 0.283 132 V C 0.753 176.783 176.094 -0.107 0.000 1.023 132 V CA 0.298 62.487 62.300 -0.186 0.000 0.857 132 V CB 1.067 32.668 31.823 -0.370 0.000 0.985 132 V HN 0.625 nan 8.190 nan 0.000 0.443 133 T N 1.616 116.099 114.554 -0.118 0.000 2.868 133 T HA 0.167 4.515 4.350 -0.003 0.000 0.292 133 T C 1.344 176.041 174.700 -0.005 0.000 1.028 133 T CA 0.019 62.096 62.100 -0.039 0.000 1.059 133 T CB 1.184 70.034 68.868 -0.030 0.000 0.991 133 T HN 0.507 nan 8.240 nan 0.000 0.531 134 S N 1.212 116.964 115.700 0.086 0.000 2.370 134 S HA -0.136 4.333 4.470 -0.003 0.000 0.226 134 S C 1.650 176.313 174.600 0.104 0.000 1.033 134 S CA 1.410 59.737 58.200 0.211 0.000 1.011 134 S CB -0.562 62.770 63.200 0.219 0.000 0.852 134 S HN 0.806 nan 8.310 nan 0.000 0.457 135 D N 1.212 121.634 120.400 0.036 0.000 2.123 135 D HA -0.092 4.546 4.640 -0.003 0.000 0.196 135 D C 2.019 178.275 176.300 -0.072 0.000 0.992 135 D CA 0.981 54.978 54.000 -0.005 0.000 0.833 135 D CB -0.333 40.469 40.800 0.003 0.000 0.954 135 D HN 0.525 nan 8.370 nan 0.000 0.455 136 E N 0.156 120.296 120.200 -0.101 0.000 2.077 136 E HA -0.113 4.236 4.350 -0.003 0.000 0.193 136 E C 2.206 178.717 176.600 -0.148 0.000 0.989 136 E CA 1.026 57.357 56.400 -0.115 0.000 0.800 136 E CB -0.252 29.315 29.700 -0.221 0.000 0.746 136 E HN 0.287 nan 8.360 nan 0.000 0.452 137 G N 1.267 109.848 108.800 -0.365 0.000 2.446 137 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.217 137 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.217 137 G C 1.584 175.835 174.900 -1.082 0.000 1.168 137 G CA 0.834 45.513 45.100 -0.702 0.000 0.771 137 G HN 0.109 nan 8.290 nan 0.000 0.551 138 R N 0.339 120.291 120.500 -0.914 0.000 2.081 138 R HA -0.060 4.278 4.340 -0.003 0.000 0.235 138 R C 2.495 178.691 176.300 -0.174 0.000 1.131 138 R CA 1.664 57.513 56.100 -0.418 0.000 0.960 138 R CB -0.326 29.943 30.300 -0.051 0.000 0.856 138 R HN 0.569 nan 8.270 nan 0.000 0.436 139 E N 0.487 120.616 120.200 -0.119 0.000 2.058 139 E HA -0.257 4.091 4.350 -0.003 0.000 0.194 139 E C 2.030 178.615 176.600 -0.023 0.000 0.997 139 E CA 1.429 57.803 56.400 -0.044 0.000 0.801 139 E CB -0.162 29.527 29.700 -0.019 0.000 0.746 139 E HN 0.391 nan 8.360 nan 0.000 0.450 140 L N 0.310 121.528 121.223 -0.008 0.000 2.017 140 L HA -0.165 4.174 4.340 -0.003 0.000 0.208 140 L C 2.501 179.435 176.870 0.106 0.000 1.073 140 L CA 1.704 56.572 54.840 0.046 0.000 0.745 140 L CB -0.379 41.686 42.059 0.010 0.000 0.894 140 L HN 0.249 nan 8.230 nan 0.000 0.432 141 A N -0.406 122.431 122.820 0.028 0.000 1.883 141 A HA -0.264 4.055 4.320 -0.003 0.000 0.217 141 A C 1.895 179.532 177.584 0.090 0.000 1.186 141 A CA 2.048 54.139 52.037 0.090 0.000 0.624 141 A CB -0.808 18.259 19.000 0.111 0.000 0.822 141 A HN 0.526 nan 8.150 nan 0.000 0.444 142 D N -0.597 119.827 120.400 0.040 0.000 2.123 142 D HA -0.120 4.518 4.640 -0.003 0.000 0.196 142 D C 2.235 178.533 176.300 -0.002 0.000 0.992 142 D CA 1.613 55.627 54.000 0.024 0.000 0.833 142 D CB -0.472 40.333 40.800 0.008 0.000 0.954 142 D HN 0.392 nan 8.370 nan 0.000 0.455 143 S N -0.717 114.963 115.700 -0.033 0.000 2.400 143 S HA -0.177 4.291 4.470 -0.003 0.000 0.232 143 S C 1.504 175.971 174.600 -0.223 0.000 1.025 143 S CA 1.017 59.135 58.200 -0.137 0.000 0.993 143 S CB -0.221 62.865 63.200 -0.189 0.000 0.808 143 S HN 0.369 nan 8.310 nan 0.000 0.478 144 H N -0.475 118.581 119.070 -0.025 0.000 2.551 144 H HA 0.254 4.808 4.556 -0.003 0.000 0.271 144 H C 1.594 176.915 175.328 -0.013 0.000 0.984 144 H CA 0.515 56.550 56.048 -0.022 0.000 1.164 144 H CB 0.018 29.767 29.762 -0.021 0.000 1.437 144 H HN 0.546 nan 8.280 nan 0.000 0.550 145 G N 2.180 111.023 108.800 0.072 0.000 2.221 145 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.265 145 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.265 145 G C 0.393 175.326 174.900 0.056 0.000 1.041 145 G CA 0.753 45.881 45.100 0.046 0.000 0.807 145 G HN 0.565 nan 8.290 nan 0.000 0.502 146 I N -4.361 116.257 120.570 0.081 0.000 3.067 146 I HA 0.813 4.981 4.170 -0.003 0.000 0.312 146 I C 0.189 176.361 176.117 0.092 0.000 1.073 146 I CA -1.737 59.605 61.300 0.071 0.000 1.016 146 I CB 1.523 39.562 38.000 0.065 0.000 1.227 146 I HN -0.102 nan 8.210 nan 0.000 0.456 147 K N 1.354 121.803 120.400 0.083 0.000 2.107 147 K HA 0.477 4.796 4.320 -0.003 0.000 0.251 147 K C -1.377 175.344 176.600 0.200 0.000 1.012 147 K CA -0.321 56.032 56.287 0.111 0.000 0.920 147 K CB 1.090 33.621 32.500 0.051 0.000 1.033 147 K HN 0.509 nan 8.250 nan 0.000 0.478 148 F N 1.841 121.805 119.950 0.023 0.000 2.569 148 F HA 0.588 5.113 4.527 -0.003 0.000 0.312 148 F C -1.465 174.339 175.800 0.008 0.000 1.109 148 F CA -1.067 56.958 58.000 0.041 0.000 0.919 148 F CB 1.052 40.103 39.000 0.085 0.000 1.211 148 F HN 0.418 nan 8.300 nan 0.000 0.446 149 I N 4.407 124.523 120.570 -0.756 0.000 2.752 149 I HA 0.372 4.541 4.170 -0.003 0.000 0.295 149 I C -1.536 174.062 176.117 -0.866 0.000 1.219 149 I CA -0.318 60.539 61.300 -0.738 0.000 1.030 149 I CB 2.135 39.903 38.000 -0.386 0.000 1.259 149 I HN 0.674 nan 8.210 nan 0.000 0.423 150 E N 4.463 124.259 120.200 -0.674 0.000 2.204 150 E HA 0.528 4.876 4.350 -0.003 0.000 0.276 150 E C -0.965 175.481 176.600 -0.257 0.000 0.974 150 E CA -0.563 55.605 56.400 -0.386 0.000 0.815 150 E CB 1.926 31.522 29.700 -0.174 0.000 1.119 150 E HN 0.638 nan 8.360 nan 0.000 0.393 151 T N -1.219 113.234 114.554 -0.168 0.000 2.901 151 T HA 0.559 4.907 4.350 -0.003 0.000 0.293 151 T C -0.563 174.147 174.700 0.017 0.000 1.084 151 T CA -0.946 61.082 62.100 -0.119 0.000 1.008 151 T CB 1.785 70.564 68.868 -0.149 0.000 1.170 151 T HN 0.226 nan 8.240 nan 0.000 0.509 152 S N -0.295 115.441 115.700 0.060 0.000 2.779 152 S HA 0.591 5.059 4.470 -0.003 0.000 0.293 152 S C 1.175 175.768 174.600 -0.011 0.000 1.150 152 S CA -0.164 58.050 58.200 0.024 0.000 1.057 152 S CB 0.636 63.858 63.200 0.036 0.000 1.021 152 S HN 1.147 nan 8.310 nan 0.000 0.485 153 A N 5.083 127.898 122.820 -0.010 0.000 1.940 153 A HA -0.073 4.246 4.320 -0.003 0.000 0.219 153 A C 1.998 179.450 177.584 -0.221 0.000 1.176 153 A CA 1.895 53.947 52.037 0.025 0.000 0.631 153 A CB -0.544 18.567 19.000 0.185 0.000 0.814 153 A HN 0.847 nan 8.150 nan 0.000 0.446 154 K N 0.405 120.459 120.400 -0.577 0.000 2.032 154 K HA -0.217 4.101 4.320 -0.003 0.000 0.209 154 K C 1.193 177.484 176.600 -0.514 0.000 1.048 154 K CA 1.911 57.497 56.287 -1.167 0.000 0.927 154 K CB -0.175 31.820 32.500 -0.842 0.000 0.712 154 K HN 0.674 nan 8.250 nan 0.000 0.441 155 N N -1.110 117.448 118.700 -0.236 0.000 2.187 155 N HA 0.172 4.911 4.740 -0.003 0.000 0.212 155 N C 0.138 175.639 175.510 -0.015 0.000 1.152 155 N CA 0.578 53.567 53.050 -0.102 0.000 0.872 155 N CB 1.138 39.582 38.487 -0.072 0.000 1.025 155 N HN 0.279 nan 8.380 nan 0.000 0.514 156 A N -1.078 121.739 122.820 -0.006 0.000 3.383 156 A HA -0.287 4.032 4.320 -0.003 0.000 0.264 156 A C 0.140 177.772 177.584 0.080 0.000 1.154 156 A CA 0.675 52.741 52.037 0.048 0.000 1.179 156 A CB -3.014 16.015 19.000 0.049 0.000 1.133 156 A HN 0.603 nan 8.150 nan 0.000 0.933 157 Y N 1.766 122.046 120.300 -0.034 0.000 2.802 157 Y HA 0.270 4.819 4.550 -0.003 0.000 0.333 157 Y C 0.989 176.870 175.900 -0.031 0.000 1.244 157 Y CA 1.053 59.133 58.100 -0.035 0.000 1.558 157 Y CB -0.092 38.337 38.460 -0.053 0.000 1.233 157 Y HN 0.513 nan 8.280 nan 0.000 0.547 158 N N 2.156 120.538 118.700 -0.530 0.000 2.857 158 N HA -0.268 4.471 4.740 -0.003 0.000 0.242 158 N C 0.924 176.304 175.510 -0.217 0.000 0.983 158 N CA 1.177 53.914 53.050 -0.522 0.000 0.934 158 N CB -1.334 36.630 38.487 -0.872 0.000 1.115 158 N HN 0.478 nan 8.380 nan 0.000 0.593 159 V N 0.875 120.752 119.914 -0.061 0.000 2.261 159 V HA -0.194 3.924 4.120 -0.003 0.000 0.246 159 V C 2.200 178.445 176.094 0.252 0.000 1.047 159 V CA 2.004 64.366 62.300 0.103 0.000 1.015 159 V CB -0.204 31.730 31.823 0.186 0.000 0.642 159 V HN 0.331 nan 8.190 nan 0.000 0.446 160 E N -0.090 120.275 120.200 0.274 0.000 2.085 160 E HA -0.320 4.029 4.350 -0.003 0.000 0.194 160 E C 2.227 179.015 176.600 0.315 0.000 0.994 160 E CA 1.723 58.377 56.400 0.423 0.000 0.801 160 E CB -0.245 29.614 29.700 0.266 0.000 0.743 160 E HN 0.696 nan 8.360 nan 0.000 0.453 161 Q N 0.477 120.324 119.800 0.077 0.000 2.096 161 Q HA -0.172 4.167 4.340 -0.003 0.000 0.204 161 Q C 2.136 178.128 176.000 -0.014 0.000 0.982 161 Q CA 1.525 57.331 55.803 0.005 0.000 0.850 161 Q CB -0.099 28.578 28.738 -0.101 0.000 0.901 161 Q HN 0.228 nan 8.270 nan 0.000 0.422 162 A N 0.219 122.976 122.820 -0.104 0.000 1.865 162 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 162 A C 1.756 179.157 177.584 -0.306 0.000 1.191 162 A CA 1.631 53.514 52.037 -0.257 0.000 0.623 162 A CB -1.087 17.676 19.000 -0.395 0.000 0.826 162 A HN 0.496 nan 8.150 nan 0.000 0.444 163 F N -0.772 118.997 119.950 -0.302 0.000 2.186 163 F HA -0.097 4.429 4.527 -0.002 0.000 0.299 163 F C 2.380 178.022 175.800 -0.263 0.000 1.090 163 F CA 1.804 59.519 58.000 -0.476 0.000 1.307 163 F CB -0.648 37.554 39.000 -1.329 0.000 1.019 163 F HN 0.310 nan 8.300 nan 0.000 0.489 164 H N -0.962 118.127 119.070 0.031 0.000 2.357 164 H HA -0.109 4.445 4.556 -0.003 0.000 0.301 164 H C 2.283 177.625 175.328 0.024 0.000 1.082 164 H CA 2.005 58.095 56.048 0.070 0.000 1.342 164 H CB -0.725 29.090 29.762 0.088 0.000 1.389 164 H HN 0.054 nan 8.280 nan 0.000 0.511 165 T N 0.533 115.141 114.554 0.089 0.000 2.684 165 T HA -0.250 4.098 4.350 -0.003 0.000 0.267 165 T C 2.078 176.768 174.700 -0.016 0.000 1.036 165 T CA 1.655 63.764 62.100 0.015 0.000 1.148 165 T CB -0.326 68.520 68.868 -0.037 0.000 0.863 165 T HN 0.199 nan 8.240 nan 0.000 0.436 166 M N 1.871 121.435 119.600 -0.059 0.000 2.073 166 M HA -0.064 4.415 4.480 -0.003 0.000 0.258 166 M C 2.386 178.668 176.300 -0.030 0.000 1.070 166 M CA 1.975 57.233 55.300 -0.070 0.000 1.103 166 M CB -0.910 31.620 32.600 -0.117 0.000 1.321 166 M HN 0.217 nan 8.290 nan 0.000 0.405 167 A N -0.482 122.360 122.820 0.037 0.000 1.917 167 A HA -0.075 4.243 4.320 -0.003 0.000 0.219 167 A C 2.383 180.031 177.584 0.108 0.000 1.182 167 A CA 2.059 54.186 52.037 0.151 0.000 0.633 167 A CB -1.936 17.171 19.000 0.178 0.000 0.819 167 A HN 0.677 nan 8.150 nan 0.000 0.448 168 G N -0.643 108.197 108.800 0.066 0.000 2.440 168 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.218 168 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.218 168 G C 1.395 176.285 174.900 -0.018 0.000 1.154 168 G CA 1.051 46.176 45.100 0.042 0.000 0.767 168 G HN 0.489 nan 8.290 nan 0.000 0.552 169 E N 0.593 120.765 120.200 -0.047 0.000 2.077 169 E HA -0.066 4.283 4.350 -0.003 0.000 0.193 169 E C 2.632 179.144 176.600 -0.147 0.000 0.989 169 E CA 0.522 56.876 56.400 -0.077 0.000 0.800 169 E CB -0.313 29.347 29.700 -0.067 0.000 0.746 169 E HN 0.546 nan 8.360 nan 0.000 0.452 170 I N 1.145 121.564 120.570 -0.253 0.000 2.179 170 I HA -0.281 3.887 4.170 -0.003 0.000 0.242 170 I C 2.639 178.469 176.117 -0.478 0.000 1.088 170 I CA 1.264 62.267 61.300 -0.495 0.000 1.357 170 I CB -0.289 37.117 38.000 -0.990 0.000 1.051 170 I HN 0.047 nan 8.210 nan 0.000 0.409 171 K N 1.188 121.403 120.400 -0.307 0.000 2.103 171 K HA -0.207 4.112 4.320 -0.003 0.000 0.207 171 K C 2.404 178.932 176.600 -0.120 0.000 1.048 171 K CA 1.471 57.674 56.287 -0.140 0.000 0.930 171 K CB 0.040 32.537 32.500 -0.004 0.000 0.716 171 K HN -0.007 nan 8.250 nan 0.000 0.444 172 K N 0.304 120.650 120.400 -0.089 0.000 2.097 172 K HA -0.128 4.190 4.320 -0.003 0.000 0.206 172 K C 2.130 178.697 176.600 -0.055 0.000 1.049 172 K CA 1.794 58.049 56.287 -0.052 0.000 0.933 172 K CB -0.333 32.144 32.500 -0.039 0.000 0.717 172 K HN 0.452 nan 8.250 nan 0.000 0.442 173 R N 0.641 121.088 120.500 -0.088 0.000 2.093 173 R HA -0.035 4.303 4.340 -0.003 0.000 0.224 173 R C 2.029 178.299 176.300 -0.051 0.000 1.101 173 R CA 1.583 57.640 56.100 -0.070 0.000 0.979 173 R CB -0.092 30.153 30.300 -0.092 0.000 0.877 173 R HN 0.325 nan 8.270 nan 0.000 0.441 174 V N -2.315 117.552 119.914 -0.078 0.000 3.649 174 V HA 0.368 4.486 4.120 -0.003 0.000 0.275 174 V C 0.239 176.360 176.094 0.045 0.000 1.281 174 V CA 0.939 63.234 62.300 -0.008 0.000 1.143 174 V CB -0.781 31.040 31.823 -0.004 0.000 0.892 174 V HN 0.702 nan 8.190 nan 0.000 0.441 175 Q N 0.000 119.806 119.800 0.011 0.000 2.315 175 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 175 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 175 Q CB 0.000 28.793 28.738 0.092 0.000 1.108 175 Q HN 0.000 nan 8.270 nan 0.000 0.481