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 1cbm_1_A DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.117 176.094 0.038 0.000 1.182 1 V CA 0.000 62.309 62.300 0.014 0.000 1.235 1 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 2 H N 5.154 124.204 119.070 -0.033 0.000 2.638 2 H HA 0.781 5.336 4.556 -0.002 0.000 0.303 2 H C -1.163 174.140 175.328 -0.043 0.000 1.034 2 H CA -0.290 55.737 56.048 -0.035 0.000 1.225 2 H CB 0.989 30.736 29.762 -0.026 0.000 1.394 2 H HN 0.580 nan 8.280 nan 0.000 0.477 3 L N 4.404 125.329 121.223 -0.497 0.000 2.334 3 L HA 0.392 4.732 4.340 -0.001 0.000 0.276 3 L C 0.530 177.106 176.870 -0.490 0.000 1.014 3 L CA -1.097 53.516 54.840 -0.378 0.000 0.815 3 L CB 2.029 43.941 42.059 -0.246 0.000 1.268 3 L HN 0.690 nan 8.230 nan 0.000 0.428 4 T N -1.733 112.650 114.554 -0.283 0.000 2.882 4 T HA 0.242 4.592 4.350 -0.001 0.000 0.287 4 T C -1.631 172.984 174.700 -0.142 0.000 1.014 4 T CA -1.570 60.424 62.100 -0.177 0.000 1.049 4 T CB 1.285 70.113 68.868 -0.067 0.000 1.001 4 T HN 0.438 nan 8.240 nan 0.000 0.525 5 P HA -0.086 nan 4.420 nan 0.000 0.218 5 P C 1.026 178.285 177.300 -0.069 0.000 1.148 5 P CA 1.117 64.169 63.100 -0.081 0.000 0.822 5 P CB 0.146 31.812 31.700 -0.056 0.000 0.784 6 E N 0.426 120.592 120.200 -0.057 0.000 2.110 6 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 6 E C 2.101 178.667 176.600 -0.057 0.000 0.988 6 E CA 1.223 57.596 56.400 -0.046 0.000 0.804 6 E CB -0.707 28.972 29.700 -0.035 0.000 0.745 6 E HN 0.466 nan 8.360 nan 0.000 0.458 7 E N 0.390 120.543 120.200 -0.078 0.000 2.046 7 E HA -0.091 4.259 4.350 -0.001 0.000 0.190 7 E C 1.886 178.413 176.600 -0.122 0.000 0.982 7 E CA 0.786 57.127 56.400 -0.099 0.000 0.800 7 E CB -0.011 29.620 29.700 -0.114 0.000 0.756 7 E HN 0.152 nan 8.360 nan 0.000 0.449 8 K N 0.688 121.010 120.400 -0.130 0.000 2.103 8 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 8 K C 2.354 178.899 176.600 -0.092 0.000 1.048 8 K CA 1.081 57.288 56.287 -0.132 0.000 0.930 8 K CB -0.227 32.194 32.500 -0.132 0.000 0.716 8 K HN -0.048 nan 8.250 nan 0.000 0.444 9 S N 1.213 116.874 115.700 -0.065 0.000 2.356 9 S HA -0.127 4.342 4.470 -0.001 0.000 0.223 9 S C 2.235 176.825 174.600 -0.017 0.000 1.032 9 S CA 1.291 59.470 58.200 -0.036 0.000 1.005 9 S CB -0.236 62.947 63.200 -0.028 0.000 0.867 9 S HN 0.476 nan 8.310 nan 0.000 0.449 10 A N 1.391 124.197 122.820 -0.023 0.000 1.930 10 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 10 A C 2.438 180.050 177.584 0.047 0.000 1.175 10 A CA 1.640 53.679 52.037 0.005 0.000 0.627 10 A CB -0.988 18.009 19.000 -0.006 0.000 0.815 10 A HN 0.513 nan 8.150 nan 0.000 0.443 11 V N -1.356 118.544 119.914 -0.024 0.000 2.270 11 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 11 V C 2.543 178.722 176.094 0.141 0.000 1.043 11 V CA 2.806 65.072 62.300 -0.057 0.000 1.014 11 V CB -2.014 29.497 31.823 -0.521 0.000 0.645 11 V HN 0.671 nan 8.190 nan 0.000 0.447 12 T N -0.512 114.074 114.554 0.055 0.000 2.788 12 T HA -0.081 4.268 4.350 -0.001 0.000 0.268 12 T C 2.007 176.806 174.700 0.165 0.000 1.044 12 T CA 2.160 64.338 62.100 0.131 0.000 1.139 12 T CB -0.784 68.111 68.868 0.045 0.000 0.867 12 T HN 0.983 nan 8.240 nan 0.000 0.454 13 A N 1.022 123.900 122.820 0.096 0.000 1.933 13 A HA 0.192 4.512 4.320 -0.001 0.000 0.218 13 A C 2.348 179.954 177.584 0.036 0.000 1.175 13 A CA 1.471 53.544 52.037 0.059 0.000 0.628 13 A CB -0.848 18.165 19.000 0.023 0.000 0.814 13 A HN 0.561 nan 8.150 nan 0.000 0.444 14 L N -1.586 119.673 121.223 0.060 0.000 2.072 14 L HA -0.078 4.261 4.340 -0.001 0.000 0.205 14 L C 2.367 179.231 176.870 -0.009 0.000 1.079 14 L CA 1.387 56.141 54.840 -0.143 0.000 0.752 14 L CB -0.324 41.725 42.059 -0.016 0.000 0.906 14 L HN 0.685 nan 8.230 nan 0.000 0.436 15 W N 0.580 121.929 121.300 0.081 0.000 2.333 15 W HA -0.199 4.461 4.660 -0.001 0.000 0.316 15 W C 2.053 178.643 176.519 0.117 0.000 1.215 15 W CA 1.620 59.064 57.345 0.165 0.000 1.278 15 W CB -0.542 29.059 29.460 0.235 0.000 1.154 15 W HN 0.376 nan 8.180 nan 0.000 0.486 16 G N 0.637 109.552 108.800 0.191 0.000 2.532 16 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.222 16 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.222 16 G C 1.341 176.254 174.900 0.022 0.000 1.102 16 G CA 1.023 46.175 45.100 0.087 0.000 0.742 16 G HN 0.321 nan 8.290 nan 0.000 0.577 17 K N -0.430 119.986 120.400 0.026 0.000 2.372 17 K HA 0.310 4.630 4.320 -0.001 0.000 0.200 17 K C -0.016 176.687 176.600 0.172 0.000 1.022 17 K CA -0.397 55.947 56.287 0.095 0.000 1.125 17 K CB 1.311 33.893 32.500 0.138 0.000 0.855 17 K HN 0.102 nan 8.250 nan 0.000 0.524 18 V N 2.787 122.708 119.914 0.012 0.000 2.530 18 V HA -0.003 4.116 4.120 -0.001 0.000 0.282 18 V C 0.218 176.222 176.094 -0.151 0.000 1.048 18 V CA -0.617 61.627 62.300 -0.092 0.000 0.997 18 V CB 0.883 32.410 31.823 -0.493 0.000 0.987 18 V HN 0.284 nan 8.190 nan 0.000 0.477 19 N N 4.914 123.556 118.700 -0.097 0.000 2.549 19 N HA 0.012 4.752 4.740 -0.001 0.000 0.267 19 N C 1.082 176.527 175.510 -0.109 0.000 1.182 19 N CA 0.201 53.201 53.050 -0.083 0.000 1.019 19 N CB 0.858 39.309 38.487 -0.060 0.000 1.380 19 N HN 0.538 nan 8.380 nan 0.000 0.505 20 V N 0.364 120.200 119.914 -0.130 0.000 2.380 20 V HA -0.227 3.893 4.120 -0.001 0.000 0.251 20 V C 1.131 177.195 176.094 -0.051 0.000 1.063 20 V CA 1.855 64.088 62.300 -0.112 0.000 1.055 20 V CB -0.464 31.312 31.823 -0.079 0.000 0.657 20 V HN 0.323 nan 8.190 nan 0.000 0.455 21 D N 0.194 120.572 120.400 -0.037 0.000 2.348 21 D HA -0.043 4.596 4.640 -0.001 0.000 0.216 21 D C 2.112 178.400 176.300 -0.020 0.000 0.970 21 D CA 1.426 55.415 54.000 -0.019 0.000 0.889 21 D CB 0.099 40.890 40.800 -0.015 0.000 0.912 21 D HN 0.916 nan 8.370 nan 0.000 0.524 22 E N -0.306 119.876 120.200 -0.030 0.000 2.354 22 E HA -0.018 4.332 4.350 -0.001 0.000 0.203 22 E C 1.696 178.281 176.600 -0.025 0.000 0.841 22 E CA 0.113 56.502 56.400 -0.018 0.000 1.046 22 E CB 0.008 29.704 29.700 -0.007 0.000 1.040 22 E HN -0.059 nan 8.360 nan 0.000 0.504 23 V N 2.029 121.910 119.914 -0.054 0.000 2.332 23 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 23 V C 2.548 178.580 176.094 -0.104 0.000 1.055 23 V CA 2.307 64.537 62.300 -0.117 0.000 1.038 23 V CB -0.995 30.707 31.823 -0.202 0.000 0.651 23 V HN 0.544 nan 8.190 nan 0.000 0.450 24 G N -0.102 108.661 108.800 -0.061 0.000 2.446 24 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 24 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 24 G C 1.619 176.507 174.900 -0.020 0.000 1.168 24 G CA 1.005 46.092 45.100 -0.022 0.000 0.771 24 G HN 0.601 nan 8.290 nan 0.000 0.551 25 G N 0.031 108.821 108.800 -0.017 0.000 2.408 25 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.217 25 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.217 25 G C 1.555 176.432 174.900 -0.038 0.000 1.150 25 G CA 1.116 46.209 45.100 -0.011 0.000 0.776 25 G HN 0.524 nan 8.290 nan 0.000 0.542 26 E N 0.333 120.500 120.200 -0.055 0.000 2.072 26 E HA 0.006 4.355 4.350 -0.001 0.000 0.190 26 E C 2.791 179.325 176.600 -0.109 0.000 0.982 26 E CA 0.808 57.159 56.400 -0.081 0.000 0.803 26 E CB -0.144 29.505 29.700 -0.086 0.000 0.755 26 E HN 0.329 nan 8.360 nan 0.000 0.453 27 A N 1.090 123.842 122.820 -0.112 0.000 1.873 27 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 27 A C 2.121 179.664 177.584 -0.068 0.000 1.186 27 A CA 1.131 53.106 52.037 -0.103 0.000 0.616 27 A CB -0.658 18.281 19.000 -0.103 0.000 0.823 27 A HN 0.349 nan 8.150 nan 0.000 0.442 28 L N 0.077 121.266 121.223 -0.056 0.000 2.017 28 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 28 L C 2.454 179.254 176.870 -0.116 0.000 1.073 28 L CA 2.299 57.094 54.840 -0.076 0.000 0.745 28 L CB -0.994 41.030 42.059 -0.057 0.000 0.894 28 L HN 0.320 nan 8.230 nan 0.000 0.432 29 G N -0.930 107.812 108.800 -0.097 0.000 2.440 29 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 29 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 29 G C 1.754 176.591 174.900 -0.105 0.000 1.154 29 G CA 0.807 45.848 45.100 -0.099 0.000 0.767 29 G HN 0.383 nan 8.290 nan 0.000 0.552 30 R N -0.556 119.881 120.500 -0.105 0.000 2.092 30 R HA 0.059 4.399 4.340 -0.001 0.000 0.231 30 R C 2.502 178.741 176.300 -0.101 0.000 1.119 30 R CA 0.919 56.947 56.100 -0.119 0.000 0.970 30 R CB -0.501 29.719 30.300 -0.134 0.000 0.864 30 R HN 0.378 nan 8.270 nan 0.000 0.440 31 L N 1.345 122.538 121.223 -0.050 0.000 2.013 31 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 31 L C 1.931 178.773 176.870 -0.047 0.000 1.073 31 L CA 1.767 56.623 54.840 0.026 0.000 0.753 31 L CB -0.308 41.772 42.059 0.034 0.000 0.890 31 L HN 0.125 nan 8.230 nan 0.000 0.432 32 L N -1.851 119.314 121.223 -0.098 0.000 2.141 32 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 32 L C 2.341 179.129 176.870 -0.136 0.000 1.094 32 L CA 0.724 55.497 54.840 -0.110 0.000 0.763 32 L CB -0.728 41.262 42.059 -0.115 0.000 0.908 32 L HN 0.152 nan 8.230 nan 0.000 0.437 33 V N -0.811 119.015 119.914 -0.147 0.000 2.346 33 V HA -0.162 3.958 4.120 -0.001 0.000 0.244 33 V C 2.337 178.291 176.094 -0.233 0.000 1.037 33 V CA 1.291 63.496 62.300 -0.158 0.000 1.029 33 V CB 0.083 31.826 31.823 -0.134 0.000 0.663 33 V HN 0.175 nan 8.190 nan 0.000 0.454 34 V N -1.714 118.001 119.914 -0.332 0.000 2.488 34 V HA -0.092 4.027 4.120 -0.001 0.000 0.246 34 V C 0.730 176.330 176.094 -0.824 0.000 1.046 34 V CA 1.223 63.174 62.300 -0.582 0.000 1.053 34 V CB -0.544 30.849 31.823 -0.716 0.000 0.679 34 V HN 0.568 nan 8.190 nan 0.000 0.458 35 Y N 0.736 120.764 120.300 -0.453 0.000 2.863 35 Y HA 0.395 4.954 4.550 0.016 0.000 0.348 35 Y C -1.657 173.586 175.900 -1.096 0.000 1.028 35 Y CA -3.068 54.382 58.100 -1.084 0.000 1.213 35 Y CB 0.617 38.464 38.460 -1.023 0.000 1.120 35 Y HN 0.123 nan 8.280 nan 0.000 0.598 36 P HA -0.178 nan 4.420 nan 0.000 0.222 36 P C 1.138 178.383 177.300 -0.092 0.000 1.147 36 P CA 1.451 64.418 63.100 -0.222 0.000 0.790 36 P CB -0.026 31.633 31.700 -0.069 0.000 0.780 37 W N 1.228 122.594 121.300 0.110 0.000 2.421 37 W HA -0.103 4.556 4.660 -0.002 0.000 0.270 37 W C 1.701 178.299 176.519 0.131 0.000 1.233 37 W CA 1.670 59.066 57.345 0.085 0.000 1.226 37 W CB -2.567 26.938 29.460 0.075 0.000 1.121 37 W HN -0.042 nan 8.180 nan 0.000 0.579 38 T N -1.466 113.044 114.554 -0.073 0.000 2.962 38 T HA -0.200 4.149 4.350 -0.001 0.000 0.270 38 T C 1.537 176.438 174.700 0.335 0.000 1.088 38 T CA 1.559 63.802 62.100 0.238 0.000 1.127 38 T CB -0.635 68.294 68.868 0.102 0.000 0.883 38 T HN 0.452 nan 8.240 nan 0.000 0.493 39 Q N 0.394 120.293 119.800 0.165 0.000 2.297 39 Q HA -0.002 4.338 4.340 -0.001 0.000 0.208 39 Q C 2.475 178.545 176.000 0.118 0.000 0.981 39 Q CA 0.818 56.722 55.803 0.168 0.000 0.876 39 Q CB -0.274 28.506 28.738 0.070 0.000 0.921 39 Q HN 0.514 nan 8.270 nan 0.000 0.446 40 R N -0.056 120.453 120.500 0.015 0.000 2.159 40 R HA -0.146 4.194 4.340 -0.001 0.000 0.237 40 R C 1.231 177.334 176.300 -0.328 0.000 1.131 40 R CA 1.126 57.117 56.100 -0.182 0.000 0.982 40 R CB -0.017 30.100 30.300 -0.306 0.000 0.868 40 R HN 0.251 nan 8.270 nan 0.000 0.453 41 F N -1.399 118.456 119.950 -0.157 0.000 2.558 41 F HA -0.004 4.520 4.527 -0.005 0.000 0.298 41 F C 0.798 176.124 175.800 -0.790 0.000 1.119 41 F CA 0.675 58.388 58.000 -0.480 0.000 1.451 41 F CB 0.274 38.864 39.000 -0.684 0.000 1.091 41 F HN -0.067 nan 8.300 nan 0.000 0.563 42 F N -0.906 118.971 119.950 -0.122 0.000 2.764 42 F HA 0.221 4.745 4.527 -0.005 0.000 0.310 42 F C 1.470 177.159 175.800 -0.186 0.000 1.124 42 F CA -0.580 57.181 58.000 -0.398 0.000 1.252 42 F CB -0.519 38.120 39.000 -0.601 0.000 1.010 42 F HN -0.104 nan 8.300 nan 0.000 0.518 43 E N 0.356 120.569 120.200 0.021 0.000 2.209 43 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 43 E C 2.156 178.829 176.600 0.121 0.000 0.993 43 E CA 1.629 58.066 56.400 0.062 0.000 0.819 43 E CB 0.012 29.720 29.700 0.013 0.000 0.745 43 E HN 0.381 nan 8.360 nan 0.000 0.477 44 S N -0.111 115.680 115.700 0.152 0.000 2.555 44 S HA -0.054 4.415 4.470 -0.001 0.000 0.230 44 S C 1.435 176.250 174.600 0.359 0.000 0.978 44 S CA 0.195 58.524 58.200 0.215 0.000 0.934 44 S CB -0.194 63.123 63.200 0.196 0.000 0.766 44 S HN 0.095 nan 8.310 nan 0.000 0.533 45 F N 2.740 122.742 119.950 0.087 0.000 2.661 45 F HA 0.378 4.907 4.527 0.003 0.000 0.298 45 F C 1.937 177.769 175.800 0.054 0.000 1.137 45 F CA -0.188 57.862 58.000 0.083 0.000 1.454 45 F CB -0.762 38.306 39.000 0.113 0.000 1.103 45 F HN 0.534 nan 8.300 nan 0.000 0.577 46 G N -0.356 108.584 108.800 0.232 0.000 2.408 46 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.204 46 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.204 46 G C -1.055 173.909 174.900 0.107 0.000 1.186 46 G CA -0.461 44.716 45.100 0.127 0.000 1.139 46 G HN 0.068 nan 8.290 nan 0.000 0.563 47 D N 1.242 121.687 120.400 0.074 0.000 2.382 47 D HA 0.440 5.080 4.640 -0.001 0.000 0.259 47 D C 1.213 177.546 176.300 0.055 0.000 1.224 47 D CA 0.176 54.208 54.000 0.054 0.000 0.894 47 D CB 0.253 41.075 40.800 0.036 0.000 1.127 47 D HN 0.444 nan 8.370 nan 0.000 0.487 48 L N 2.860 124.112 121.223 0.049 0.000 3.229 48 L HA 0.070 4.410 4.340 -0.001 0.000 0.286 48 L C 1.885 178.766 176.870 0.018 0.000 1.239 48 L CA -0.208 54.654 54.840 0.036 0.000 1.035 48 L CB 0.203 42.292 42.059 0.050 0.000 1.408 48 L HN 0.281 nan 8.230 nan 0.000 0.593 49 S N -0.781 114.929 115.700 0.016 0.000 2.348 49 S HA -0.105 4.365 4.470 -0.001 0.000 0.221 49 S C 1.205 175.805 174.600 -0.001 0.000 1.033 49 S CA 1.385 59.590 58.200 0.009 0.000 1.010 49 S CB -0.708 62.498 63.200 0.009 0.000 0.891 49 S HN 0.547 nan 8.310 nan 0.000 0.442 50 T N -1.017 113.535 114.554 -0.004 0.000 2.944 50 T HA 0.507 4.857 4.350 -0.001 0.000 0.284 50 T C -2.507 172.181 174.700 -0.020 0.000 1.010 50 T CA -2.077 60.016 62.100 -0.012 0.000 1.025 50 T CB 1.409 70.271 68.868 -0.010 0.000 1.079 50 T HN -0.140 nan 8.240 nan 0.000 0.516 51 P HA -0.051 nan 4.420 nan 0.000 0.218 51 P C 1.031 178.311 177.300 -0.034 0.000 1.148 51 P CA 0.896 63.971 63.100 -0.041 0.000 0.822 51 P CB 0.076 31.746 31.700 -0.049 0.000 0.784 52 D N -0.544 119.841 120.400 -0.025 0.000 2.117 52 D HA -0.105 4.534 4.640 -0.001 0.000 0.198 52 D C 1.993 178.285 176.300 -0.013 0.000 0.982 52 D CA 1.467 55.455 54.000 -0.019 0.000 0.828 52 D CB -0.512 40.278 40.800 -0.016 0.000 0.967 52 D HN 0.079 nan 8.370 nan 0.000 0.464 53 A N 1.103 123.918 122.820 -0.008 0.000 1.877 53 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 53 A C 2.606 180.192 177.584 0.004 0.000 1.186 53 A CA 1.265 53.303 52.037 0.002 0.000 0.620 53 A CB -0.830 18.175 19.000 0.007 0.000 0.822 53 A HN 0.120 nan 8.150 nan 0.000 0.443 54 V N 0.304 120.214 119.914 -0.006 0.000 2.255 54 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 54 V C 2.692 178.776 176.094 -0.016 0.000 1.051 54 V CA 2.125 64.418 62.300 -0.012 0.000 1.018 54 V CB -0.763 31.038 31.823 -0.036 0.000 0.641 54 V HN 0.527 nan 8.190 nan 0.000 0.445 55 M N 0.570 120.154 119.600 -0.027 0.000 2.213 55 M HA -0.038 4.441 4.480 -0.001 0.000 0.263 55 M C 2.212 178.503 176.300 -0.016 0.000 1.062 55 M CA 1.957 57.240 55.300 -0.029 0.000 1.105 55 M CB -1.651 30.926 32.600 -0.038 0.000 1.385 55 M HN 0.467 nan 8.290 nan 0.000 0.417 56 G N 0.206 109.001 108.800 -0.009 0.000 2.623 56 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.214 56 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.214 56 G C 0.786 175.688 174.900 0.004 0.000 1.138 56 G CA -0.190 44.907 45.100 -0.004 0.000 0.794 56 G HN 0.403 nan 8.290 nan 0.000 0.535 57 N N 1.551 120.260 118.700 0.014 0.000 2.434 57 N HA 0.050 4.790 4.740 -0.001 0.000 0.268 57 N C -1.206 174.316 175.510 0.020 0.000 1.256 57 N CA -1.184 51.883 53.050 0.028 0.000 0.914 57 N CB 1.932 40.459 38.487 0.067 0.000 1.088 57 N HN 0.051 nan 8.380 nan 0.000 0.478 58 P HA -0.078 nan 4.420 nan 0.000 0.225 58 P C 0.708 177.988 177.300 -0.033 0.000 1.156 58 P CA 0.925 64.018 63.100 -0.012 0.000 0.787 58 P CB 0.479 32.167 31.700 -0.019 0.000 0.802 59 K N -0.039 120.315 120.400 -0.076 0.000 2.103 59 K HA -0.004 4.316 4.320 -0.001 0.000 0.204 59 K C 2.155 178.730 176.600 -0.041 0.000 1.052 59 K CA 0.839 56.979 56.287 -0.245 0.000 0.945 59 K CB -1.107 30.993 32.500 -0.667 0.000 0.722 59 K HN 0.086 nan 8.250 nan 0.000 0.443 60 V N 2.086 122.086 119.914 0.144 0.000 2.343 60 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 60 V C 2.213 178.385 176.094 0.129 0.000 1.051 60 V CA 1.793 64.220 62.300 0.213 0.000 1.036 60 V CB -0.430 31.452 31.823 0.098 0.000 0.654 60 V HN 0.308 nan 8.190 nan 0.000 0.451 61 K N 0.359 120.798 120.400 0.065 0.000 2.026 61 K HA -0.082 4.237 4.320 -0.001 0.000 0.208 61 K C 2.330 178.962 176.600 0.054 0.000 1.048 61 K CA 1.487 57.798 56.287 0.040 0.000 0.929 61 K CB -0.534 31.976 32.500 0.015 0.000 0.713 61 K HN 0.454 nan 8.250 nan 0.000 0.439 62 A N 0.853 123.704 122.820 0.052 0.000 1.883 62 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 62 A C 2.004 179.647 177.584 0.098 0.000 1.186 62 A CA 1.973 54.041 52.037 0.052 0.000 0.624 62 A CB -0.862 18.148 19.000 0.017 0.000 0.822 62 A HN 0.369 nan 8.150 nan 0.000 0.444 63 H N -0.493 118.630 119.070 0.088 0.000 2.353 63 H HA -0.026 4.528 4.556 -0.002 0.000 0.300 63 H C 2.234 177.651 175.328 0.148 0.000 1.090 63 H CA 1.772 57.929 56.048 0.183 0.000 1.327 63 H CB -0.556 29.447 29.762 0.401 0.000 1.383 63 H HN 0.383 nan 8.280 nan 0.000 0.508 64 G N 0.279 109.157 108.800 0.131 0.000 2.469 64 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.219 64 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.219 64 G C 1.696 176.610 174.900 0.023 0.000 1.150 64 G CA 0.955 46.088 45.100 0.056 0.000 0.763 64 G HN 0.436 nan 8.290 nan 0.000 0.561 65 K N 0.466 120.880 120.400 0.022 0.000 2.097 65 K HA -0.058 4.262 4.320 -0.001 0.000 0.206 65 K C 2.431 179.047 176.600 0.026 0.000 1.049 65 K CA 1.196 57.497 56.287 0.023 0.000 0.933 65 K CB -0.133 32.380 32.500 0.022 0.000 0.717 65 K HN 0.217 nan 8.250 nan 0.000 0.442 66 K N 0.111 120.496 120.400 -0.025 0.000 2.155 66 K HA -0.068 4.251 4.320 -0.001 0.000 0.203 66 K C 1.980 178.580 176.600 0.000 0.000 1.052 66 K CA 1.089 57.353 56.287 -0.039 0.000 0.948 66 K CB 0.094 32.502 32.500 -0.153 0.000 0.728 66 K HN 0.002 nan 8.250 nan 0.000 0.448 67 V N 1.650 121.551 119.914 -0.023 0.000 2.307 67 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 67 V C 2.207 178.419 176.094 0.197 0.000 1.045 67 V CA 1.371 63.725 62.300 0.091 0.000 1.024 67 V CB -0.359 31.523 31.823 0.099 0.000 0.651 67 V HN 0.221 nan 8.190 nan 0.000 0.449 68 L N 1.060 122.391 121.223 0.180 0.000 2.131 68 L HA -0.063 4.277 4.340 -0.001 0.000 0.210 68 L C 2.323 179.421 176.870 0.380 0.000 1.092 68 L CA 2.115 57.131 54.840 0.292 0.000 0.759 68 L CB -0.974 41.191 42.059 0.178 0.000 0.903 68 L HN 0.322 nan 8.230 nan 0.000 0.435 69 G N -1.393 107.555 108.800 0.245 0.000 2.418 69 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 69 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 69 G C 1.601 176.647 174.900 0.243 0.000 1.158 69 G CA 0.642 45.878 45.100 0.226 0.000 0.771 69 G HN 0.556 nan 8.290 nan 0.000 0.545 70 A N 0.061 123.030 122.820 0.248 0.000 1.969 70 A HA 0.159 4.479 4.320 -0.001 0.000 0.218 70 A C 2.125 179.902 177.584 0.321 0.000 1.169 70 A CA 1.240 53.433 52.037 0.259 0.000 0.635 70 A CB -0.469 18.710 19.000 0.297 0.000 0.810 70 A HN 0.339 nan 8.150 nan 0.000 0.445 71 F N 1.472 121.564 119.950 0.238 0.000 2.102 71 F HA -0.182 4.342 4.527 -0.005 0.000 0.298 71 F C 2.621 178.455 175.800 0.057 0.000 1.105 71 F CA 2.022 60.125 58.000 0.172 0.000 1.239 71 F CB -0.187 38.918 39.000 0.175 0.000 0.991 71 F HN 0.221 nan 8.300 nan 0.000 0.474 72 S N 0.094 116.026 115.700 0.386 0.000 2.383 72 S HA -0.220 4.249 4.470 -0.001 0.000 0.229 72 S C 1.486 176.116 174.600 0.050 0.000 1.030 72 S CA 1.508 59.869 58.200 0.268 0.000 1.002 72 S CB -0.535 62.976 63.200 0.517 0.000 0.829 72 S HN 0.430 nan 8.310 nan 0.000 0.467 73 D N 1.424 121.864 120.400 0.067 0.000 2.097 73 D HA -0.027 4.613 4.640 -0.001 0.000 0.195 73 D C 2.221 178.495 176.300 -0.042 0.000 0.989 73 D CA 1.379 55.391 54.000 0.020 0.000 0.827 73 D CB -0.884 39.901 40.800 -0.025 0.000 0.966 73 D HN 0.450 nan 8.370 nan 0.000 0.456 74 G N 0.401 109.116 108.800 -0.142 0.000 2.422 74 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 74 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 74 G C 1.478 176.245 174.900 -0.222 0.000 1.140 74 G CA 0.199 45.207 45.100 -0.154 0.000 0.775 74 G HN 0.184 nan 8.290 nan 0.000 0.545 75 L N 1.346 122.353 121.223 -0.359 0.000 2.187 75 L HA 0.126 4.465 4.340 -0.001 0.000 0.213 75 L C 2.831 179.511 176.870 -0.315 0.000 1.100 75 L CA 1.653 56.257 54.840 -0.393 0.000 0.765 75 L CB -0.592 41.157 42.059 -0.517 0.000 0.904 75 L HN 0.251 nan 8.230 nan 0.000 0.437 76 A N -2.182 120.420 122.820 -0.363 0.000 2.178 76 A HA -0.003 4.317 4.320 -0.001 0.000 0.211 76 A C 0.322 177.396 177.584 -0.850 0.000 1.157 76 A CA 0.553 52.251 52.037 -0.566 0.000 0.780 76 A CB -0.713 17.934 19.000 -0.587 0.000 0.828 76 A HN 0.672 nan 8.150 nan 0.000 0.476 77 H N -1.273 117.697 119.070 -0.166 0.000 2.901 77 H HA 0.352 4.907 4.556 -0.002 0.000 0.227 77 H C 0.716 175.959 175.328 -0.143 0.000 1.390 77 H CA -0.547 55.410 56.048 -0.152 0.000 1.120 77 H CB -0.221 29.435 29.762 -0.177 0.000 2.131 77 H HN 0.157 nan 8.280 nan 0.000 0.549 78 L N 0.369 121.538 121.223 -0.090 0.000 2.189 78 L HA -0.233 4.107 4.340 -0.001 0.000 0.214 78 L C 2.048 178.894 176.870 -0.041 0.000 1.097 78 L CA 2.162 56.953 54.840 -0.082 0.000 0.764 78 L CB -0.203 41.781 42.059 -0.125 0.000 0.900 78 L HN 0.581 nan 8.230 nan 0.000 0.436 79 D N -0.353 120.029 120.400 -0.030 0.000 2.144 79 D HA -0.242 4.398 4.640 -0.001 0.000 0.199 79 D C 1.212 177.505 176.300 -0.013 0.000 0.984 79 D CA 1.088 55.078 54.000 -0.016 0.000 0.834 79 D CB -0.047 40.745 40.800 -0.014 0.000 0.955 79 D HN 0.292 nan 8.370 nan 0.000 0.465 80 N N -0.449 118.244 118.700 -0.012 0.000 2.733 80 N HA 0.112 4.851 4.740 -0.001 0.000 0.271 80 N C 0.395 175.866 175.510 -0.065 0.000 1.720 80 N CA -0.231 52.793 53.050 -0.044 0.000 0.803 80 N CB 0.444 38.891 38.487 -0.068 0.000 1.208 80 N HN 0.102 nan 8.380 nan 0.000 0.498 81 L N 0.741 121.958 121.223 -0.010 0.000 2.109 81 L HA -0.039 4.300 4.340 -0.001 0.000 0.207 81 L C 2.260 179.192 176.870 0.103 0.000 1.086 81 L CA 0.764 55.652 54.840 0.079 0.000 0.760 81 L CB -0.165 42.030 42.059 0.226 0.000 0.910 81 L HN 0.200 nan 8.230 nan 0.000 0.437 82 K N 0.780 121.180 120.400 -0.001 0.000 2.032 82 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 82 K C 2.033 178.550 176.600 -0.139 0.000 1.048 82 K CA 1.556 57.777 56.287 -0.109 0.000 0.927 82 K CB -1.059 31.288 32.500 -0.254 0.000 0.712 82 K HN 0.312 nan 8.250 nan 0.000 0.441 83 G N -1.080 107.628 108.800 -0.154 0.000 2.403 83 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.216 83 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.216 83 G C 1.488 176.249 174.900 -0.231 0.000 1.154 83 G CA 1.179 46.178 45.100 -0.170 0.000 0.784 83 G HN 0.310 nan 8.290 nan 0.000 0.538 84 T N 1.103 115.452 114.554 -0.342 0.000 2.720 84 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 84 T C 1.648 175.996 174.700 -0.587 0.000 1.037 84 T CA 0.923 62.672 62.100 -0.585 0.000 1.144 84 T CB -0.275 68.106 68.868 -0.811 0.000 0.864 84 T HN 0.227 nan 8.240 nan 0.000 0.444 85 F N 0.808 120.671 119.950 -0.144 0.000 2.727 85 F HA 0.522 5.054 4.527 0.007 0.000 0.302 85 F C 2.092 177.823 175.800 -0.115 0.000 1.097 85 F CA -0.851 57.070 58.000 -0.131 0.000 1.330 85 F CB -0.743 38.158 39.000 -0.165 0.000 1.084 85 F HN 0.086 nan 8.300 nan 0.000 0.578 86 A N -0.065 122.758 122.820 0.005 0.000 1.892 86 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 86 A C 2.363 179.959 177.584 0.020 0.000 1.188 86 A CA 2.639 54.675 52.037 -0.002 0.000 0.631 86 A CB -1.171 17.801 19.000 -0.047 0.000 0.822 86 A HN 0.305 nan 8.150 nan 0.000 0.447 87 T N -0.012 114.549 114.554 0.012 0.000 2.777 87 T HA -0.009 4.341 4.350 -0.001 0.000 0.266 87 T C 1.770 176.507 174.700 0.062 0.000 1.040 87 T CA 1.294 63.407 62.100 0.023 0.000 1.141 87 T CB -0.293 68.578 68.868 0.005 0.000 0.868 87 T HN 0.353 nan 8.240 nan 0.000 0.444 88 L N 0.709 121.998 121.223 0.110 0.000 2.201 88 L HA -0.041 4.299 4.340 -0.001 0.000 0.212 88 L C 2.785 179.764 176.870 0.181 0.000 1.105 88 L CA 0.736 55.697 54.840 0.202 0.000 0.775 88 L CB -0.412 41.790 42.059 0.239 0.000 0.913 88 L HN 0.290 nan 8.230 nan 0.000 0.440 89 S N -0.434 115.296 115.700 0.050 0.000 2.355 89 S HA -0.202 4.268 4.470 -0.001 0.000 0.222 89 S C 1.991 176.568 174.600 -0.039 0.000 1.031 89 S CA 1.147 59.320 58.200 -0.046 0.000 0.993 89 S CB -0.085 63.087 63.200 -0.047 0.000 0.859 89 S HN 0.348 nan 8.310 nan 0.000 0.453 90 E N 0.774 120.965 120.200 -0.016 0.000 2.077 90 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 90 E C 2.131 178.704 176.600 -0.044 0.000 0.989 90 E CA 1.196 57.570 56.400 -0.044 0.000 0.800 90 E CB -0.473 29.213 29.700 -0.023 0.000 0.746 90 E HN 0.500 nan 8.360 nan 0.000 0.452 91 L N 0.696 121.918 121.223 -0.001 0.000 1.970 91 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 91 L C 2.216 179.050 176.870 -0.061 0.000 1.071 91 L CA 2.225 57.042 54.840 -0.038 0.000 0.751 91 L CB -0.912 41.126 42.059 -0.035 0.000 0.889 91 L HN 0.145 nan 8.230 nan 0.000 0.432 92 H N -1.621 117.442 119.070 -0.011 0.000 2.387 92 H HA -0.110 4.447 4.556 0.001 0.000 0.299 92 H C 2.199 177.544 175.328 0.029 0.000 1.090 92 H CA 1.983 58.065 56.048 0.057 0.000 1.332 92 H CB -0.379 29.492 29.762 0.181 0.000 1.386 92 H HN 0.448 nan 8.280 nan 0.000 0.516 93 C N -0.118 119.178 119.300 -0.007 0.000 2.668 93 C HA -0.035 4.425 4.460 -0.001 0.000 0.283 93 C C 2.336 177.174 174.990 -0.254 0.000 1.317 93 C CA 0.443 59.277 59.018 -0.306 0.000 1.696 93 C CB -0.205 27.011 27.740 -0.872 0.000 2.138 93 C HN 0.606 nan 8.230 nan 0.000 0.520 94 D N 0.784 121.045 120.400 -0.232 0.000 2.117 94 D HA -0.094 4.545 4.640 -0.001 0.000 0.198 94 D C 2.171 178.285 176.300 -0.310 0.000 0.982 94 D CA 1.160 55.024 54.000 -0.225 0.000 0.828 94 D CB -0.325 40.400 40.800 -0.126 0.000 0.967 94 D HN 0.499 nan 8.370 nan 0.000 0.464 95 K N 0.135 120.406 120.400 -0.216 0.000 2.078 95 K HA 0.132 4.452 4.320 -0.001 0.000 0.203 95 K C 2.251 178.750 176.600 -0.168 0.000 1.043 95 K CA 0.186 56.370 56.287 -0.171 0.000 0.960 95 K CB 0.179 32.623 32.500 -0.092 0.000 0.761 95 K HN 0.081 nan 8.250 nan 0.000 0.448 96 L N -0.558 120.601 121.223 -0.108 0.000 2.446 96 L HA 0.052 4.392 4.340 -0.001 0.000 0.219 96 L C -0.152 176.853 176.870 0.224 0.000 1.116 96 L CA 0.351 55.213 54.840 0.035 0.000 0.844 96 L CB -0.396 41.650 42.059 -0.021 0.000 0.970 96 L HN 0.380 nan 8.230 nan 0.000 0.457 97 H N -1.325 117.864 119.070 0.200 0.000 2.770 97 H HA -0.137 4.417 4.556 -0.003 0.000 0.309 97 H C 0.179 175.699 175.328 0.320 0.000 1.206 97 H CA 0.245 56.462 56.048 0.282 0.000 1.147 97 H CB -1.278 28.610 29.762 0.211 0.000 1.422 97 H HN 0.147 nan 8.280 nan 0.000 0.420 98 V N 0.777 120.855 119.914 0.274 0.000 2.637 98 V HA 0.051 4.170 4.120 -0.001 0.000 0.296 98 V C 0.797 176.847 176.094 -0.074 0.000 1.046 98 V CA -0.211 62.021 62.300 -0.112 0.000 1.066 98 V CB 1.159 32.720 31.823 -0.436 0.000 0.968 98 V HN 0.419 nan 8.190 nan 0.000 0.483 99 D N 7.594 127.937 120.400 -0.094 0.000 2.455 99 D HA 0.165 4.805 4.640 -0.001 0.000 0.241 99 D C -1.635 174.423 176.300 -0.402 0.000 1.138 99 D CA -1.626 52.271 54.000 -0.172 0.000 0.877 99 D CB 1.843 42.593 40.800 -0.083 0.000 1.187 99 D HN 0.408 nan 8.370 nan 0.000 0.451 100 P HA -0.160 nan 4.420 nan 0.000 0.217 100 P C 1.000 178.217 177.300 -0.138 0.000 1.148 100 P CA 1.049 64.067 63.100 -0.136 0.000 0.828 100 P CB 0.283 32.046 31.700 0.105 0.000 0.783 101 E N -0.174 119.957 120.200 -0.115 0.000 2.209 101 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 101 E C 1.721 178.276 176.600 -0.074 0.000 0.993 101 E CA 1.223 57.590 56.400 -0.056 0.000 0.819 101 E CB -0.967 28.704 29.700 -0.048 0.000 0.745 101 E HN 0.121 nan 8.360 nan 0.000 0.477 102 N N -0.402 118.194 118.700 -0.172 0.000 2.244 102 N HA -0.122 4.617 4.740 -0.001 0.000 0.183 102 N C 1.388 176.848 175.510 -0.083 0.000 1.016 102 N CA 0.924 53.893 53.050 -0.135 0.000 0.866 102 N CB -0.338 38.050 38.487 -0.166 0.000 0.980 102 N HN 0.221 nan 8.380 nan 0.000 0.430 103 F N 1.548 121.489 119.950 -0.016 0.000 2.134 103 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 103 F C 2.395 178.181 175.800 -0.023 0.000 1.097 103 F CA 0.772 58.747 58.000 -0.042 0.000 1.264 103 F CB -0.729 38.233 39.000 -0.062 0.000 1.001 103 F HN -0.057 nan 8.300 nan 0.000 0.479 104 R N 0.220 120.815 120.500 0.158 0.000 2.081 104 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 104 R C 2.261 178.580 176.300 0.031 0.000 1.131 104 R CA 1.187 57.341 56.100 0.090 0.000 0.960 104 R CB -0.739 29.602 30.300 0.067 0.000 0.856 104 R HN 0.276 nan 8.270 nan 0.000 0.436 105 L N 0.135 121.331 121.223 -0.045 0.000 2.046 105 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 105 L C 2.267 179.106 176.870 -0.052 0.000 1.077 105 L CA 0.698 55.436 54.840 -0.168 0.000 0.747 105 L CB -0.481 41.313 42.059 -0.440 0.000 0.896 105 L HN 0.198 nan 8.230 nan 0.000 0.432 106 L N 0.398 121.629 121.223 0.013 0.000 2.046 106 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 106 L C 2.355 179.259 176.870 0.055 0.000 1.077 106 L CA 2.069 56.941 54.840 0.053 0.000 0.747 106 L CB -1.154 40.961 42.059 0.093 0.000 0.896 106 L HN 0.140 nan 8.230 nan 0.000 0.432 107 G N -0.536 108.311 108.800 0.079 0.000 2.491 107 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.218 107 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.218 107 G C 1.471 176.419 174.900 0.080 0.000 1.180 107 G CA 0.961 46.121 45.100 0.100 0.000 0.774 107 G HN 0.463 nan 8.290 nan 0.000 0.562 108 N N 0.350 119.096 118.700 0.076 0.000 2.069 108 N HA -0.120 4.620 4.740 -0.001 0.000 0.191 108 N C 2.350 177.902 175.510 0.070 0.000 1.031 108 N CA 1.360 54.462 53.050 0.085 0.000 0.852 108 N CB -0.783 37.759 38.487 0.092 0.000 1.018 108 N HN 0.194 nan 8.380 nan 0.000 0.423 109 V N 1.338 121.293 119.914 0.069 0.000 2.343 109 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 109 V C 2.381 178.445 176.094 -0.049 0.000 1.051 109 V CA 1.028 63.348 62.300 0.034 0.000 1.036 109 V CB -0.556 31.302 31.823 0.058 0.000 0.654 109 V HN 0.200 nan 8.190 nan 0.000 0.451 110 L N -0.045 121.144 121.223 -0.056 0.000 2.012 110 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 110 L C 2.375 179.146 176.870 -0.165 0.000 1.073 110 L CA 1.900 56.659 54.840 -0.134 0.000 0.748 110 L CB -0.499 41.456 42.059 -0.173 0.000 0.891 110 L HN 0.129 nan 8.230 nan 0.000 0.431 111 V N -1.292 118.577 119.914 -0.075 0.000 2.332 111 V HA -0.368 3.752 4.120 -0.001 0.000 0.248 111 V C 2.742 178.735 176.094 -0.168 0.000 1.055 111 V CA 1.835 64.104 62.300 -0.051 0.000 1.038 111 V CB -0.769 31.149 31.823 0.158 0.000 0.651 111 V HN 0.778 nan 8.190 nan 0.000 0.450 112 C N -0.493 118.751 119.300 -0.093 0.000 2.429 112 C HA -0.111 4.348 4.460 -0.001 0.000 0.277 112 C C 2.736 177.613 174.990 -0.187 0.000 1.262 112 C CA 1.262 60.219 59.018 -0.102 0.000 1.733 112 C CB -0.827 26.882 27.740 -0.053 0.000 2.010 112 C HN 0.421 nan 8.230 nan 0.000 0.483 113 V N 1.106 120.870 119.914 -0.250 0.000 2.343 113 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 113 V C 2.382 178.204 176.094 -0.454 0.000 1.051 113 V CA 2.237 64.323 62.300 -0.357 0.000 1.036 113 V CB -0.596 30.995 31.823 -0.387 0.000 0.654 113 V HN 0.584 nan 8.190 nan 0.000 0.451 114 L N 0.019 120.949 121.223 -0.488 0.000 2.027 114 L HA -0.133 4.207 4.340 -0.001 0.000 0.206 114 L C 2.787 179.270 176.870 -0.646 0.000 1.074 114 L CA 1.582 56.092 54.840 -0.550 0.000 0.745 114 L CB -0.965 40.682 42.059 -0.686 0.000 0.898 114 L HN 0.338 nan 8.230 nan 0.000 0.433 115 A N -0.584 121.725 122.820 -0.853 0.000 1.892 115 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 115 A C 2.326 179.854 177.584 -0.093 0.000 1.188 115 A CA 2.076 53.852 52.037 -0.434 0.000 0.631 115 A CB -1.158 17.787 19.000 -0.091 0.000 0.822 115 A HN 0.578 nan 8.150 nan 0.000 0.447 116 H N -1.370 117.601 119.070 -0.166 0.000 2.387 116 H HA -0.175 4.381 4.556 0.000 0.000 0.299 116 H C 1.910 177.235 175.328 -0.005 0.000 1.099 116 H CA 2.138 58.148 56.048 -0.064 0.000 1.315 116 H CB -0.186 29.534 29.762 -0.071 0.000 1.380 116 H HN 0.782 nan 8.280 nan 0.000 0.513 117 H N -1.797 117.043 119.070 -0.384 0.000 2.399 117 H HA -0.021 4.536 4.556 0.001 0.000 0.300 117 H C 0.960 175.914 175.328 -0.623 0.000 1.048 117 H CA 0.502 56.185 56.048 -0.608 0.000 1.370 117 H CB 0.298 29.570 29.762 -0.815 0.000 1.428 117 H HN 0.263 nan 8.280 nan 0.000 0.534 118 F N 0.832 120.780 119.950 -0.003 0.000 2.641 118 F HA 0.208 4.733 4.527 -0.002 0.000 0.302 118 F C 1.857 177.699 175.800 0.070 0.000 1.098 118 F CA 0.292 58.312 58.000 0.033 0.000 1.318 118 F CB -0.120 38.928 39.000 0.079 0.000 1.035 118 F HN 0.178 nan 8.300 nan 0.000 0.551 119 G N 1.204 110.097 108.800 0.156 0.000 2.674 119 G HA2 -0.499 3.461 3.960 -0.001 0.000 0.375 119 G HA3 -0.499 3.461 3.960 -0.001 0.000 0.375 119 G C 1.712 176.736 174.900 0.206 0.000 1.175 119 G CA 1.152 46.332 45.100 0.133 0.000 0.925 119 G HN 0.336 nan 8.290 nan 0.000 0.606 120 K N 1.318 121.807 120.400 0.147 0.000 2.211 120 K HA -0.103 4.217 4.320 -0.001 0.000 0.204 120 K C 2.494 179.181 176.600 0.145 0.000 1.047 120 K CA 1.853 58.216 56.287 0.127 0.000 0.935 120 K CB -0.196 32.353 32.500 0.083 0.000 0.728 120 K HN 0.740 nan 8.250 nan 0.000 0.452 121 E N -0.596 119.718 120.200 0.191 0.000 2.358 121 E HA -0.119 4.231 4.350 -0.001 0.000 0.195 121 E C 0.160 176.891 176.600 0.219 0.000 1.010 121 E CA 0.050 56.550 56.400 0.166 0.000 0.856 121 E CB -0.036 29.748 29.700 0.139 0.000 0.795 121 E HN 0.104 nan 8.360 nan 0.000 0.504 122 F N 3.654 123.677 119.950 0.122 0.000 2.652 122 F HA 0.045 4.569 4.527 -0.005 0.000 0.352 122 F C 0.592 176.448 175.800 0.094 0.000 1.259 122 F CA -0.572 57.498 58.000 0.118 0.000 1.249 122 F CB -0.484 38.605 39.000 0.149 0.000 1.628 122 F HN -0.196 nan 8.300 nan 0.000 0.654 123 T N 2.085 116.562 114.554 -0.129 0.000 2.828 123 T HA 0.251 4.601 4.350 -0.001 0.000 0.290 123 T C -1.605 172.967 174.700 -0.212 0.000 1.019 123 T CA -1.602 60.430 62.100 -0.113 0.000 1.031 123 T CB 1.344 70.179 68.868 -0.054 0.000 1.001 123 T HN 0.165 nan 8.240 nan 0.000 0.531 124 P HA -0.053 nan 4.420 nan 0.000 0.215 124 P C -1.420 175.812 177.300 -0.113 0.000 1.157 124 P CA 1.441 64.483 63.100 -0.097 0.000 0.874 124 P CB -1.131 30.547 31.700 -0.037 0.000 0.790 125 P HA -0.045 nan 4.420 nan 0.000 0.220 125 P C 1.591 178.832 177.300 -0.098 0.000 1.152 125 P CA 0.907 63.963 63.100 -0.074 0.000 0.812 125 P CB -0.407 31.263 31.700 -0.050 0.000 0.792 126 V N 0.171 119.993 119.914 -0.154 0.000 2.453 126 V HA -0.222 3.898 4.120 -0.001 0.000 0.247 126 V C 2.843 178.805 176.094 -0.221 0.000 1.048 126 V CA 1.757 63.970 62.300 -0.144 0.000 1.049 126 V CB -1.198 30.537 31.823 -0.146 0.000 0.672 126 V HN 0.148 nan 8.190 nan 0.000 0.457 127 Q N 0.137 119.626 119.800 -0.520 0.000 2.050 127 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 127 Q C 2.281 178.274 176.000 -0.011 0.000 0.980 127 Q CA 2.123 57.688 55.803 -0.396 0.000 0.840 127 Q CB -0.326 28.220 28.738 -0.319 0.000 0.898 127 Q HN 0.614 nan 8.270 nan 0.000 0.424 128 A N 0.838 123.638 122.820 -0.034 0.000 1.892 128 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 128 A C 2.300 179.900 177.584 0.025 0.000 1.188 128 A CA 2.031 54.075 52.037 0.011 0.000 0.631 128 A CB -1.190 17.805 19.000 -0.008 0.000 0.822 128 A HN 0.596 nan 8.150 nan 0.000 0.447 129 A N -1.668 121.148 122.820 -0.007 0.000 1.877 129 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 129 A C 2.125 179.683 177.584 -0.043 0.000 1.186 129 A CA 1.660 53.659 52.037 -0.065 0.000 0.620 129 A CB -0.840 18.074 19.000 -0.143 0.000 0.822 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 Y N -0.559 119.792 120.300 0.085 0.000 2.242 130 Y HA -0.197 4.351 4.550 -0.004 0.000 0.291 130 Y C 2.740 178.740 175.900 0.166 0.000 1.137 130 Y CA 1.824 60.032 58.100 0.180 0.000 1.181 130 Y CB -0.348 38.304 38.460 0.320 0.000 0.989 130 Y HN 0.426 nan 8.280 nan 0.000 0.527 131 Q N 1.011 120.978 119.800 0.278 0.000 2.061 131 Q HA -0.208 4.132 4.340 -0.001 0.000 0.204 131 Q C 1.863 177.945 176.000 0.137 0.000 0.984 131 Q CA 2.011 57.930 55.803 0.194 0.000 0.846 131 Q CB -0.180 28.644 28.738 0.144 0.000 0.902 131 Q HN 0.347 nan 8.270 nan 0.000 0.421 132 K N -1.002 119.450 120.400 0.087 0.000 2.147 132 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 132 K C 1.988 178.608 176.600 0.034 0.000 1.049 132 K CA 1.291 57.606 56.287 0.047 0.000 0.936 132 K CB -0.035 32.474 32.500 0.014 0.000 0.722 132 K HN 0.072 nan 8.250 nan 0.000 0.446 133 V N 1.070 121.007 119.914 0.039 0.000 2.283 133 V HA -0.199 3.920 4.120 -0.001 0.000 0.243 133 V C 2.329 178.471 176.094 0.080 0.000 1.039 133 V CA 1.735 64.038 62.300 0.006 0.000 1.016 133 V CB -0.284 31.507 31.823 -0.053 0.000 0.650 133 V HN 0.254 nan 8.190 nan 0.000 0.449 134 V N -0.379 119.677 119.914 0.237 0.000 2.490 134 V HA -0.137 3.983 4.120 -0.001 0.000 0.250 134 V C 2.397 178.565 176.094 0.123 0.000 1.061 134 V CA 2.013 64.472 62.300 0.265 0.000 1.064 134 V CB -1.189 30.821 31.823 0.312 0.000 0.670 134 V HN 0.374 nan 8.190 nan 0.000 0.461 135 A N 1.186 124.065 122.820 0.097 0.000 1.930 135 A HA 0.118 4.437 4.320 -0.001 0.000 0.217 135 A C 2.386 179.988 177.584 0.029 0.000 1.175 135 A CA 1.778 53.855 52.037 0.066 0.000 0.627 135 A CB -1.437 17.603 19.000 0.067 0.000 0.815 135 A HN 0.712 nan 8.150 nan 0.000 0.443 136 G N -0.537 108.267 108.800 0.007 0.000 2.404 136 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.215 136 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.215 136 G C 1.490 176.341 174.900 -0.082 0.000 1.174 136 G CA 1.216 46.305 45.100 -0.018 0.000 0.780 136 G HN 0.303 nan 8.290 nan 0.000 0.537 137 V N 1.567 121.390 119.914 -0.153 0.000 2.427 137 V HA -0.105 4.015 4.120 -0.001 0.000 0.248 137 V C 3.308 179.147 176.094 -0.425 0.000 1.051 137 V CA 1.906 63.958 62.300 -0.413 0.000 1.048 137 V CB -0.775 30.806 31.823 -0.403 0.000 0.666 137 V HN 0.468 nan 8.190 nan 0.000 0.456 138 A N 0.226 122.938 122.820 -0.181 0.000 1.902 138 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 138 A C 2.222 179.764 177.584 -0.070 0.000 1.181 138 A CA 2.058 54.034 52.037 -0.102 0.000 0.623 138 A CB -0.791 18.263 19.000 0.090 0.000 0.818 138 A HN 0.607 nan 8.150 nan 0.000 0.443 139 N N 0.214 118.913 118.700 -0.001 0.000 2.244 139 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 139 N C 1.870 177.426 175.510 0.077 0.000 1.016 139 N CA 1.253 54.373 53.050 0.116 0.000 0.866 139 N CB -0.161 38.398 38.487 0.120 0.000 0.980 139 N HN 0.384 nan 8.380 nan 0.000 0.430 140 A N 1.198 123.972 122.820 -0.077 0.000 1.897 140 A HA -0.008 4.311 4.320 -0.001 0.000 0.215 140 A C 2.311 179.778 177.584 -0.195 0.000 1.181 140 A CA 0.587 52.577 52.037 -0.078 0.000 0.620 140 A CB -0.580 18.403 19.000 -0.027 0.000 0.821 140 A HN 0.289 nan 8.150 nan 0.000 0.443 141 L N -0.789 120.139 121.223 -0.492 0.000 2.141 141 L HA -0.111 4.229 4.340 -0.001 0.000 0.209 141 L C 2.536 179.053 176.870 -0.588 0.000 1.094 141 L CA 1.013 55.400 54.840 -0.754 0.000 0.763 141 L CB -0.169 41.045 42.059 -1.408 0.000 0.908 141 L HN 0.397 nan 8.230 nan 0.000 0.437 142 A N -2.048 120.607 122.820 -0.275 0.000 2.302 142 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 142 A C 1.720 179.023 177.584 -0.469 0.000 1.243 142 A CA 0.137 52.167 52.037 -0.012 0.000 0.856 142 A CB -0.811 18.386 19.000 0.329 0.000 0.893 142 A HN 0.471 nan 8.150 nan 0.000 0.491 143 H N 0.621 119.438 119.070 -0.421 0.000 2.387 143 H HA -0.078 4.476 4.556 -0.002 0.000 0.299 143 H C 1.710 176.854 175.328 -0.308 0.000 1.099 143 H CA 1.996 57.835 56.048 -0.350 0.000 1.315 143 H CB 0.213 29.915 29.762 -0.099 0.000 1.380 143 H HN 0.194 nan 8.280 nan 0.000 0.513 144 K N -0.031 120.117 120.400 -0.420 0.000 2.280 144 K HA -0.126 4.194 4.320 -0.001 0.000 0.202 144 K C 1.194 177.597 176.600 -0.328 0.000 1.047 144 K CA 0.870 56.929 56.287 -0.380 0.000 0.942 144 K CB -0.194 32.110 32.500 -0.327 0.000 0.739 144 K HN 0.499 nan 8.250 nan 0.000 0.457 145 Y N -0.128 120.021 120.300 -0.251 0.000 2.523 145 Y HA 0.057 4.610 4.550 0.006 0.000 0.279 145 Y C 1.032 176.908 175.900 -0.039 0.000 1.139 145 Y CA -0.253 57.777 58.100 -0.115 0.000 1.296 145 Y CB -0.386 38.044 38.460 -0.050 0.000 1.045 145 Y HN 0.164 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.087 119.070 0.029 0.000 2.539 146 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 146 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 146 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496