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 2xzn_1_M DATA FIRST_RESID 1 DATA SEQUENCE MSFVIEKESD FKYIHRILNT NIDGKRITPI ALTGIRGIGR RFAYIICKVL DATA SEQUENCE KIDPNARAGL LTEDQCNKIT DLIADPEAHG IPTWLLNRIN DFKDGKNYQM DATA SEQUENCE ASNTLDTKMR EDLERLKKIK SHRGLRHFWG LKVRGQHTKT SGRHGVVCGV DATA SEQUENCE VRKN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.118 176.300 -0.304 0.000 1.140 1 M CA 0.000 55.349 55.300 0.083 0.000 0.988 1 M CB 0.000 32.758 32.600 0.263 0.000 1.302 2 S N 1.953 117.503 115.700 -0.250 0.000 2.272 2 S HA 0.383 4.853 4.470 0.000 0.000 0.207 2 S C -0.754 173.700 174.600 -0.244 0.000 1.336 2 S CA -0.520 57.473 58.200 -0.345 0.000 1.259 2 S CB -0.671 62.407 63.200 -0.203 0.000 1.130 2 S HN 0.420 nan 8.310 nan 0.000 0.444 3 F N 0.046 119.969 119.950 -0.046 0.000 2.894 3 F HA 0.530 5.058 4.527 0.000 0.000 0.310 3 F C 0.073 175.858 175.800 -0.026 0.000 1.204 3 F CA -1.261 56.721 58.000 -0.031 0.000 1.290 3 F CB -1.119 37.868 39.000 -0.022 0.000 1.317 3 F HN -0.089 nan 8.300 nan 0.000 0.545 4 V N 1.970 121.845 119.914 -0.065 0.000 3.032 4 V HA -0.108 4.012 4.120 0.000 0.000 0.307 4 V C 1.434 177.566 176.094 0.064 0.000 1.097 4 V CA 0.241 62.522 62.300 -0.032 0.000 1.191 4 V CB 0.939 32.718 31.823 -0.073 0.000 0.964 4 V HN 0.649 nan 8.190 nan 0.000 0.494 5 I N 1.421 122.036 120.570 0.074 0.000 3.325 5 I HA 0.139 4.309 4.170 0.000 0.000 0.237 5 I C 0.444 176.597 176.117 0.060 0.000 1.068 5 I CA 0.173 61.518 61.300 0.076 0.000 1.511 5 I CB -0.099 37.950 38.000 0.081 0.000 1.409 5 I HN 0.529 nan 8.210 nan 0.000 0.464 6 E N 2.474 122.712 120.200 0.063 0.000 1.924 6 E HA 0.146 4.496 4.350 0.000 0.000 0.261 6 E C 0.284 176.929 176.600 0.076 0.000 1.088 6 E CA -0.122 56.313 56.400 0.059 0.000 0.909 6 E CB 0.420 30.152 29.700 0.053 0.000 1.112 6 E HN 0.144 nan 8.360 nan 0.000 0.425 7 K N 1.777 122.220 120.400 0.071 0.000 2.269 7 K HA -0.317 4.004 4.320 0.000 0.000 0.230 7 K C 1.263 177.937 176.600 0.124 0.000 0.812 7 K CA 2.028 58.372 56.287 0.095 0.000 0.996 7 K CB -0.137 32.406 32.500 0.071 0.000 0.541 7 K HN 0.361 nan 8.250 nan 0.000 0.801 8 E N 0.196 120.439 120.200 0.073 0.000 2.312 8 E HA -0.253 4.098 4.350 0.000 0.000 0.209 8 E C 1.872 178.485 176.600 0.022 0.000 1.047 8 E CA 2.148 58.564 56.400 0.025 0.000 0.840 8 E CB -0.165 29.522 29.700 -0.021 0.000 0.738 8 E HN 0.478 nan 8.360 nan 0.000 0.478 9 S N -0.944 114.784 115.700 0.048 0.000 2.613 9 S HA 0.022 4.492 4.470 0.000 0.000 0.235 9 S C 1.279 175.924 174.600 0.074 0.000 1.073 9 S CA 0.167 58.387 58.200 0.032 0.000 0.899 9 S CB 0.079 63.287 63.200 0.013 0.000 0.818 9 S HN 0.082 nan 8.310 nan 0.000 0.484 10 D N 0.679 121.145 120.400 0.110 0.000 2.355 10 D HA 0.245 4.885 4.640 0.000 0.000 0.253 10 D C -0.465 175.985 176.300 0.250 0.000 1.187 10 D CA 0.203 54.283 54.000 0.134 0.000 0.900 10 D CB -0.308 40.556 40.800 0.106 0.000 0.915 10 D HN 0.325 nan 8.370 nan 0.000 0.516 11 F N -0.236 119.750 119.950 0.059 0.000 2.678 11 F HA 0.415 4.943 4.527 0.000 0.000 0.308 11 F C -1.640 174.236 175.800 0.126 0.000 1.118 11 F CA -1.234 56.827 58.000 0.102 0.000 0.959 11 F CB 1.252 40.330 39.000 0.130 0.000 1.305 11 F HN -0.347 nan 8.300 nan 0.000 0.443 12 K N 5.179 125.013 120.400 -0.943 0.000 2.575 12 K HA 0.265 4.585 4.320 0.000 0.000 0.236 12 K C -0.253 175.827 176.600 -0.865 0.000 0.976 12 K CA -0.599 55.270 56.287 -0.697 0.000 0.985 12 K CB 1.142 33.347 32.500 -0.492 0.000 1.198 12 K HN 0.512 nan 8.250 nan 0.000 0.464 13 Y N 1.262 121.056 120.300 -0.843 0.000 2.139 13 Y HA -0.155 4.396 4.550 0.000 0.000 0.282 13 Y C 0.805 176.598 175.900 -0.178 0.000 1.179 13 Y CA 1.220 59.074 58.100 -0.409 0.000 1.161 13 Y CB 0.049 38.417 38.460 -0.153 0.000 0.970 13 Y HN 0.436 nan 8.280 nan 0.000 0.511 14 I N -0.274 120.279 120.570 -0.028 0.000 2.466 14 I HA 0.190 4.360 4.170 0.000 0.000 0.289 14 I C -0.498 175.567 176.117 -0.087 0.000 1.026 14 I CA -0.552 60.748 61.300 -0.001 0.000 1.078 14 I CB 1.654 39.658 38.000 0.007 0.000 1.249 14 I HN 0.015 nan 8.210 nan 0.000 0.429 15 H N 4.755 123.789 119.070 -0.059 0.000 2.533 15 H HA 0.498 5.054 4.556 0.000 0.000 0.343 15 H C -0.706 174.601 175.328 -0.035 0.000 1.160 15 H CA -1.015 55.002 56.048 -0.052 0.000 1.218 15 H CB 2.259 31.991 29.762 -0.050 0.000 1.566 15 H HN 0.285 nan 8.280 nan 0.000 0.522 16 R N 1.749 122.287 120.500 0.063 0.000 2.294 16 R HA 0.461 4.801 4.340 0.000 0.000 0.319 16 R C -0.888 175.435 176.300 0.038 0.000 0.984 16 R CA -0.283 55.837 56.100 0.032 0.000 0.861 16 R CB 0.215 30.516 30.300 0.002 0.000 1.104 16 R HN 0.503 nan 8.270 nan 0.000 0.451 17 I N 4.340 124.926 120.570 0.026 0.000 2.686 17 I HA 0.248 4.418 4.170 0.000 0.000 0.295 17 I C -0.167 175.954 176.117 0.008 0.000 1.114 17 I CA -1.152 60.155 61.300 0.013 0.000 1.038 17 I CB 1.937 39.938 38.000 0.002 0.000 1.238 17 I HN 0.498 nan 8.210 nan 0.000 0.420 18 L N 6.051 127.278 121.223 0.006 0.000 3.828 18 L HA -0.355 3.985 4.340 0.000 0.000 0.562 18 L C 0.821 177.697 176.870 0.010 0.000 1.083 18 L CA 0.427 55.273 54.840 0.009 0.000 0.849 18 L CB -1.670 40.394 42.059 0.008 0.000 1.134 18 L HN 0.995 nan 8.230 nan 0.000 0.757 19 N N 0.261 118.967 118.700 0.009 0.000 1.854 19 N HA -0.266 4.474 4.740 0.000 0.000 0.172 19 N C 0.813 176.327 175.510 0.007 0.000 0.700 19 N CA 2.483 55.538 53.050 0.008 0.000 1.268 19 N CB -1.042 37.451 38.487 0.009 0.000 1.408 19 N HN 0.459 nan 8.380 nan 0.000 0.428 20 T N 1.337 115.896 114.554 0.008 0.000 3.194 20 T HA 0.130 4.480 4.350 0.000 0.000 0.251 20 T C -0.107 174.599 174.700 0.010 0.000 1.132 20 T CA 0.115 62.220 62.100 0.008 0.000 1.028 20 T CB -0.635 68.237 68.868 0.007 0.000 0.976 20 T HN 0.317 nan 8.240 nan 0.000 0.535 21 N N 2.717 121.423 118.700 0.011 0.000 2.466 21 N HA 0.191 4.931 4.740 0.000 0.000 0.263 21 N C -0.338 175.182 175.510 0.017 0.000 1.178 21 N CA 0.185 53.243 53.050 0.013 0.000 0.983 21 N CB 0.356 38.849 38.487 0.010 0.000 1.331 21 N HN 0.451 nan 8.380 nan 0.000 0.500 22 I N 1.283 121.864 120.570 0.018 0.000 2.532 22 I HA 0.140 4.310 4.170 0.000 0.000 0.292 22 I C 0.305 176.438 176.117 0.028 0.000 1.014 22 I CA -0.372 60.942 61.300 0.023 0.000 1.340 22 I CB 0.890 38.901 38.000 0.018 0.000 1.422 22 I HN 0.160 nan 8.210 nan 0.000 0.528 23 D N 4.204 124.629 120.400 0.042 0.000 2.350 23 D HA 0.407 5.047 4.640 0.000 0.000 0.245 23 D C -0.079 176.242 176.300 0.035 0.000 1.036 23 D CA -0.317 53.704 54.000 0.035 0.000 0.848 23 D CB 2.148 42.968 40.800 0.034 0.000 1.307 23 D HN 0.651 nan 8.370 nan 0.000 0.469 24 G N 0.340 109.152 108.800 0.019 0.000 2.400 24 G HA2 0.357 4.317 3.960 0.000 0.000 0.301 24 G HA3 0.357 4.317 3.960 0.000 0.000 0.301 24 G C -0.093 174.812 174.900 0.008 0.000 1.154 24 G CA -0.496 44.609 45.100 0.009 0.000 0.852 24 G HN 0.192 nan 8.290 nan 0.000 0.511 25 K N 0.887 121.279 120.400 -0.012 0.000 2.273 25 K HA 0.358 4.678 4.320 0.000 0.000 0.287 25 K C 0.924 177.502 176.600 -0.037 0.000 1.089 25 K CA -0.311 55.990 56.287 0.024 0.000 0.909 25 K CB 0.202 32.714 32.500 0.020 0.000 1.123 25 K HN 0.759 nan 8.250 nan 0.000 0.473 26 R N 3.210 123.693 120.500 -0.028 0.000 5.635 26 R HA 0.396 4.736 4.340 0.000 0.000 0.086 26 R C -0.382 175.888 176.300 -0.050 0.000 0.868 26 R CA -0.619 55.452 56.100 -0.048 0.000 0.902 26 R CB 0.434 30.717 30.300 -0.028 0.000 1.226 26 R HN 0.304 nan 8.270 nan 0.000 0.385 27 I N 2.806 123.358 120.570 -0.030 0.000 2.619 27 I HA 0.217 4.387 4.170 0.000 0.000 0.292 27 I C 0.816 176.913 176.117 -0.033 0.000 1.100 27 I CA -0.659 60.619 61.300 -0.035 0.000 1.043 27 I CB 2.588 40.580 38.000 -0.014 0.000 1.239 27 I HN 0.628 nan 8.210 nan 0.000 0.420 28 T N 2.830 117.347 114.554 -0.061 0.000 2.622 28 T HA -0.083 4.267 4.350 0.000 0.000 0.266 28 T C -1.107 173.557 174.700 -0.060 0.000 1.047 28 T CA 1.497 63.552 62.100 -0.076 0.000 1.159 28 T CB -1.504 67.299 68.868 -0.108 0.000 0.863 28 T HN 0.378 nan 8.240 nan 0.000 0.422 29 P HA 0.007 nan 4.420 nan 0.000 0.213 29 P C 1.712 179.060 177.300 0.080 0.000 1.170 29 P CA 0.991 64.094 63.100 0.005 0.000 0.902 29 P CB -0.286 31.407 31.700 -0.012 0.000 0.789 30 I N -0.637 119.996 120.570 0.106 0.000 2.208 30 I HA -0.292 3.878 4.170 0.000 0.000 0.245 30 I C 2.371 178.511 176.117 0.038 0.000 1.097 30 I CA 1.593 62.944 61.300 0.085 0.000 1.363 30 I CB -0.980 37.066 38.000 0.075 0.000 1.051 30 I HN -0.087 nan 8.210 nan 0.000 0.413 31 A N 1.091 123.920 122.820 0.014 0.000 1.917 31 A HA -0.209 4.111 4.320 0.000 0.000 0.219 31 A C 2.295 179.878 177.584 -0.003 0.000 1.182 31 A CA 1.644 53.681 52.037 -0.000 0.000 0.633 31 A CB -0.973 18.016 19.000 -0.018 0.000 0.819 31 A HN 0.416 nan 8.150 nan 0.000 0.448 32 L N -0.619 120.598 121.223 -0.011 0.000 2.079 32 L HA -0.197 4.144 4.340 0.000 0.000 0.210 32 L C 2.650 179.521 176.870 0.003 0.000 1.081 32 L CA 1.721 56.549 54.840 -0.020 0.000 0.752 32 L CB -0.986 41.047 42.059 -0.043 0.000 0.896 32 L HN 0.351 nan 8.230 nan 0.000 0.433 33 T N -0.316 114.253 114.554 0.026 0.000 2.802 33 T HA -0.213 4.137 4.350 0.000 0.000 0.269 33 T C 1.809 176.527 174.700 0.031 0.000 1.062 33 T CA 1.291 63.415 62.100 0.039 0.000 1.133 33 T CB -0.622 68.271 68.868 0.043 0.000 0.852 33 T HN 0.641 nan 8.240 nan 0.000 0.485 34 G N 1.107 109.920 108.800 0.021 0.000 2.443 34 G HA2 0.017 3.977 3.960 0.000 0.000 0.219 34 G HA3 0.017 3.977 3.960 0.000 0.000 0.219 34 G C 0.602 175.514 174.900 0.020 0.000 1.131 34 G CA -0.080 45.032 45.100 0.020 0.000 0.775 34 G HN 0.516 nan 8.290 nan 0.000 0.547 35 I N 1.278 121.859 120.570 0.017 0.000 2.662 35 I HA 0.024 4.194 4.170 0.000 0.000 0.285 35 I C 0.592 176.728 176.117 0.033 0.000 1.161 35 I CA -0.164 61.146 61.300 0.018 0.000 1.415 35 I CB 0.654 38.657 38.000 0.004 0.000 1.385 35 I HN -0.003 nan 8.210 nan 0.000 0.552 36 R N 5.985 126.504 120.500 0.032 0.000 3.152 36 R HA 0.115 4.455 4.340 0.000 0.000 0.209 36 R C 0.947 177.279 176.300 0.053 0.000 1.649 36 R CA 0.481 56.605 56.100 0.039 0.000 1.185 36 R CB -0.270 30.048 30.300 0.030 0.000 1.258 36 R HN 1.063 nan 8.270 nan 0.000 0.656 37 G N 1.449 110.294 108.800 0.074 0.000 3.724 37 G HA2 -0.047 3.913 3.960 0.000 0.000 0.212 37 G HA3 -0.047 3.913 3.960 0.000 0.000 0.212 37 G C 0.111 175.125 174.900 0.191 0.000 0.928 37 G CA -0.622 44.547 45.100 0.114 0.000 0.879 37 G HN 0.287 nan 8.290 nan 0.000 0.424 38 I N 1.426 122.086 120.570 0.150 0.000 2.577 38 I HA 0.709 4.879 4.170 0.000 0.000 0.305 38 I C 0.661 176.876 176.117 0.163 0.000 0.986 38 I CA -0.609 60.814 61.300 0.206 0.000 1.189 38 I CB 1.994 40.010 38.000 0.026 0.000 1.355 38 I HN 0.218 nan 8.210 nan 0.000 0.476 39 G N 2.446 111.371 108.800 0.209 0.000 2.708 39 G HA2 0.360 4.321 3.960 0.000 0.000 0.289 39 G HA3 0.360 4.321 3.960 0.000 0.000 0.289 39 G C 0.300 175.269 174.900 0.115 0.000 1.416 39 G CA -0.584 44.592 45.100 0.126 0.000 0.829 39 G HN 0.451 nan 8.290 nan 0.000 0.480 40 R N -0.273 120.260 120.500 0.055 0.000 2.305 40 R HA -0.263 4.077 4.340 0.000 0.000 0.226 40 R C 2.210 178.500 176.300 -0.016 0.000 1.105 40 R CA 2.227 58.327 56.100 0.001 0.000 0.832 40 R CB -0.722 29.552 30.300 -0.044 0.000 0.982 40 R HN 0.640 nan 8.270 nan 0.000 0.391 41 R N -0.546 119.949 120.500 -0.008 0.000 2.240 41 R HA -0.029 4.311 4.340 0.000 0.000 0.203 41 R C 2.194 178.614 176.300 0.199 0.000 1.011 41 R CA 0.299 56.406 56.100 0.010 0.000 1.007 41 R CB -0.105 30.182 30.300 -0.022 0.000 0.911 41 R HN 0.131 nan 8.270 nan 0.000 0.468 42 F N 1.263 121.228 119.950 0.024 0.000 2.259 42 F HA 0.056 4.583 4.527 0.000 0.000 0.298 42 F C 1.984 177.817 175.800 0.054 0.000 1.088 42 F CA 0.705 58.719 58.000 0.024 0.000 1.358 42 F CB -0.668 38.336 39.000 0.007 0.000 1.040 42 F HN 0.067 nan 8.300 nan 0.000 0.505 43 A N -0.470 122.485 122.820 0.225 0.000 1.883 43 A HA -0.252 4.068 4.320 0.000 0.000 0.217 43 A C 2.070 179.745 177.584 0.151 0.000 1.186 43 A CA 1.676 53.776 52.037 0.106 0.000 0.624 43 A CB -1.529 17.566 19.000 0.158 0.000 0.822 43 A HN 0.399 nan 8.150 nan 0.000 0.444 44 Y N -0.020 120.296 120.300 0.026 0.000 2.207 44 Y HA -0.173 4.377 4.550 0.000 0.000 0.287 44 Y C 2.256 178.169 175.900 0.022 0.000 1.156 44 Y CA 0.919 59.031 58.100 0.019 0.000 1.182 44 Y CB -0.484 37.995 38.460 0.033 0.000 0.979 44 Y HN 0.244 nan 8.280 nan 0.000 0.521 45 I N -0.592 120.112 120.570 0.223 0.000 2.127 45 I HA -0.357 3.813 4.170 0.000 0.000 0.241 45 I C 2.219 178.357 176.117 0.034 0.000 1.075 45 I CA 1.559 62.950 61.300 0.152 0.000 1.334 45 I CB -0.573 37.599 38.000 0.286 0.000 1.040 45 I HN 0.153 nan 8.210 nan 0.000 0.405 46 I N 0.241 120.782 120.570 -0.049 0.000 2.113 46 I HA -0.441 3.730 4.170 0.000 0.000 0.242 46 I C 2.716 178.760 176.117 -0.122 0.000 1.057 46 I CA 1.599 62.804 61.300 -0.158 0.000 1.314 46 I CB -0.532 37.319 38.000 -0.249 0.000 1.022 46 I HN 0.401 nan 8.210 nan 0.000 0.408 47 C N 0.504 119.738 119.300 -0.111 0.000 2.419 47 C HA -0.144 4.316 4.460 0.000 0.000 0.281 47 C C 2.703 177.641 174.990 -0.087 0.000 1.336 47 C CA 0.869 59.816 59.018 -0.120 0.000 1.770 47 C CB -1.021 26.615 27.740 -0.174 0.000 1.929 47 C HN 0.400 nan 8.230 nan 0.000 0.509 48 K N 0.012 120.379 120.400 -0.056 0.000 2.228 48 K HA -0.025 4.295 4.320 0.000 0.000 0.202 48 K C 1.795 178.379 176.600 -0.027 0.000 1.051 48 K CA 0.866 57.135 56.287 -0.030 0.000 0.960 48 K CB 0.030 32.531 32.500 0.001 0.000 0.743 48 K HN 0.372 nan 8.250 nan 0.000 0.458 49 V N 1.427 121.317 119.914 -0.041 0.000 2.346 49 V HA -0.143 3.977 4.120 0.000 0.000 0.244 49 V C 1.816 177.878 176.094 -0.054 0.000 1.037 49 V CA 1.318 63.593 62.300 -0.042 0.000 1.029 49 V CB -0.259 31.516 31.823 -0.079 0.000 0.663 49 V HN 0.242 nan 8.190 nan 0.000 0.454 50 L N -0.126 121.047 121.223 -0.083 0.000 2.627 50 L HA 0.160 4.500 4.340 0.000 0.000 0.232 50 L C 0.968 177.805 176.870 -0.056 0.000 1.150 50 L CA 0.062 54.856 54.840 -0.077 0.000 0.917 50 L CB -0.853 41.142 42.059 -0.106 0.000 1.104 50 L HN 0.369 nan 8.230 nan 0.000 0.445 51 K N -0.284 120.088 120.400 -0.047 0.000 2.914 51 K HA -0.211 4.109 4.320 0.000 0.000 0.253 51 K C 0.082 176.653 176.600 -0.048 0.000 0.986 51 K CA 0.806 57.070 56.287 -0.038 0.000 0.730 51 K CB -1.888 30.598 32.500 -0.023 0.000 1.228 51 K HN 0.369 nan 8.250 nan 0.000 0.483 52 I N 1.017 121.546 120.570 -0.067 0.000 2.581 52 I HA 0.026 4.196 4.170 0.000 0.000 0.288 52 I C 0.724 176.788 176.117 -0.089 0.000 1.047 52 I CA -0.526 60.729 61.300 -0.075 0.000 1.374 52 I CB 0.627 38.572 38.000 -0.092 0.000 1.423 52 I HN 0.031 nan 8.210 nan 0.000 0.549 53 D N 7.223 127.575 120.400 -0.081 0.000 2.417 53 D HA 0.063 4.704 4.640 0.000 0.000 0.250 53 D C -1.415 174.808 176.300 -0.129 0.000 1.166 53 D CA -0.799 53.147 54.000 -0.090 0.000 0.881 53 D CB 1.041 41.800 40.800 -0.068 0.000 1.164 53 D HN 0.295 nan 8.370 nan 0.000 0.467 54 P HA -0.073 nan 4.420 nan 0.000 0.212 54 P C 0.643 177.834 177.300 -0.182 0.000 1.171 54 P CA 0.717 63.667 63.100 -0.249 0.000 0.892 54 P CB 0.272 31.741 31.700 -0.386 0.000 0.769 55 N N 1.214 119.831 118.700 -0.137 0.000 2.182 55 N HA -0.132 4.608 4.740 0.000 0.000 0.192 55 N C 1.181 176.640 175.510 -0.085 0.000 1.007 55 N CA 0.983 53.983 53.050 -0.083 0.000 0.873 55 N CB -0.942 37.513 38.487 -0.053 0.000 0.998 55 N HN 0.202 nan 8.380 nan 0.000 0.436 56 A N 2.164 124.926 122.820 -0.098 0.000 2.483 56 A HA 0.126 4.446 4.320 0.000 0.000 0.238 56 A C 0.861 178.377 177.584 -0.113 0.000 1.070 56 A CA -0.346 51.624 52.037 -0.111 0.000 0.770 56 A CB 0.534 19.470 19.000 -0.107 0.000 1.008 56 A HN 0.064 nan 8.150 nan 0.000 0.497 57 R N 0.011 120.429 120.500 -0.137 0.000 3.213 57 R HA 0.273 4.613 4.340 0.000 0.000 0.284 57 R C 0.446 176.700 176.300 -0.075 0.000 1.096 57 R CA 0.766 56.789 56.100 -0.127 0.000 1.168 57 R CB -0.457 29.714 30.300 -0.214 0.000 1.133 57 R HN 0.883 nan 8.270 nan 0.000 0.540 58 A N -1.014 121.792 122.820 -0.023 0.000 2.330 58 A HA 0.532 4.852 4.320 0.000 0.000 0.327 58 A C 0.752 178.436 177.584 0.168 0.000 1.155 58 A CA 0.161 52.206 52.037 0.013 0.000 0.803 58 A CB 1.181 20.183 19.000 0.004 0.000 1.208 58 A HN 0.770 nan 8.150 nan 0.000 0.477 59 G N 0.775 109.571 108.800 -0.006 0.000 2.176 59 G HA2 -0.179 3.782 3.960 0.000 0.000 0.232 59 G HA3 -0.179 3.782 3.960 0.000 0.000 0.232 59 G C 0.308 175.381 174.900 0.289 0.000 0.986 59 G CA 0.265 45.380 45.100 0.025 0.000 0.643 59 G HN 0.864 nan 8.290 nan 0.000 0.522 60 L N 0.760 122.098 121.223 0.192 0.000 2.851 60 L HA 0.478 4.818 4.340 0.000 0.000 0.237 60 L C 0.265 177.166 176.870 0.051 0.000 1.257 60 L CA 0.141 55.078 54.840 0.160 0.000 1.061 60 L CB -0.064 42.018 42.059 0.038 0.000 1.372 60 L HN 0.153 nan 8.230 nan 0.000 0.493 61 L N -0.324 120.900 121.223 0.001 0.000 2.406 61 L HA 0.384 4.724 4.340 0.000 0.000 0.272 61 L C 0.539 177.430 176.870 0.037 0.000 0.980 61 L CA -0.590 54.230 54.840 -0.033 0.000 0.831 61 L CB 1.951 43.939 42.059 -0.118 0.000 1.253 61 L HN 0.106 nan 8.230 nan 0.000 0.406 62 T N -1.876 112.717 114.554 0.064 0.000 2.640 62 T HA 0.034 4.385 4.350 0.000 0.000 0.316 62 T C 1.048 175.798 174.700 0.083 0.000 1.036 62 T CA -0.451 61.704 62.100 0.092 0.000 1.009 62 T CB 0.839 69.738 68.868 0.053 0.000 1.017 62 T HN 0.623 nan 8.240 nan 0.000 0.530 63 E N 0.191 120.435 120.200 0.073 0.000 2.209 63 E HA -0.191 4.159 4.350 0.000 0.000 0.196 63 E C 1.825 178.442 176.600 0.029 0.000 0.993 63 E CA 0.902 57.335 56.400 0.055 0.000 0.819 63 E CB -0.086 29.633 29.700 0.031 0.000 0.745 63 E HN 0.668 nan 8.360 nan 0.000 0.477 64 D N 0.965 121.377 120.400 0.021 0.000 2.097 64 D HA -0.188 4.452 4.640 0.000 0.000 0.195 64 D C 1.859 178.156 176.300 -0.005 0.000 0.989 64 D CA 1.041 55.046 54.000 0.008 0.000 0.827 64 D CB 0.195 41.000 40.800 0.008 0.000 0.966 64 D HN 0.139 nan 8.370 nan 0.000 0.456 65 Q N 0.007 119.802 119.800 -0.010 0.000 2.124 65 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 65 Q C 2.674 178.646 176.000 -0.047 0.000 0.977 65 Q CA 0.726 56.507 55.803 -0.038 0.000 0.850 65 Q CB -0.671 28.037 28.738 -0.050 0.000 0.901 65 Q HN 0.426 nan 8.270 nan 0.000 0.429 66 C N 1.374 120.663 119.300 -0.018 0.000 2.453 66 C HA -0.063 4.397 4.460 0.000 0.000 0.277 66 C C 2.445 177.425 174.990 -0.017 0.000 1.262 66 C CA 0.475 59.486 59.018 -0.011 0.000 1.718 66 C CB -0.910 26.858 27.740 0.046 0.000 2.031 66 C HN 0.543 nan 8.230 nan 0.000 0.480 67 N N 0.852 119.548 118.700 -0.007 0.000 2.188 67 N HA -0.088 4.652 4.740 0.000 0.000 0.184 67 N C 1.700 177.199 175.510 -0.019 0.000 1.018 67 N CA 0.865 53.911 53.050 -0.006 0.000 0.858 67 N CB -0.413 38.077 38.487 0.005 0.000 0.989 67 N HN 0.493 nan 8.380 nan 0.000 0.426 68 K N 1.270 121.651 120.400 -0.032 0.000 2.173 68 K HA -0.093 4.227 4.320 0.000 0.000 0.207 68 K C 2.027 178.557 176.600 -0.116 0.000 1.046 68 K CA 0.788 57.039 56.287 -0.060 0.000 0.929 68 K CB -0.291 32.166 32.500 -0.072 0.000 0.720 68 K HN 0.337 nan 8.250 nan 0.000 0.453 69 I N 0.223 120.730 120.570 -0.105 0.000 2.400 69 I HA -0.165 4.005 4.170 0.000 0.000 0.248 69 I C 1.982 178.044 176.117 -0.093 0.000 1.109 69 I CA 0.862 62.083 61.300 -0.132 0.000 1.425 69 I CB -0.405 37.521 38.000 -0.124 0.000 1.094 69 I HN 0.078 nan 8.210 nan 0.000 0.425 70 T N 1.008 115.534 114.554 -0.047 0.000 2.746 70 T HA -0.179 4.171 4.350 0.000 0.000 0.267 70 T C 1.237 175.940 174.700 0.005 0.000 1.039 70 T CA 2.017 64.107 62.100 -0.017 0.000 1.142 70 T CB -0.463 68.404 68.868 -0.002 0.000 0.866 70 T HN 0.525 nan 8.240 nan 0.000 0.444 71 D N 0.721 121.133 120.400 0.020 0.000 2.271 71 D HA 0.088 4.728 4.640 0.000 0.000 0.206 71 D C 1.932 178.320 176.300 0.147 0.000 0.967 71 D CA 0.044 54.089 54.000 0.075 0.000 0.867 71 D CB -0.691 40.162 40.800 0.089 0.000 0.960 71 D HN 0.249 nan 8.370 nan 0.000 0.509 72 L N 0.246 121.476 121.223 0.012 0.000 2.127 72 L HA -0.093 4.247 4.340 0.000 0.000 0.211 72 L C 1.915 178.781 176.870 -0.006 0.000 1.089 72 L CA 1.249 55.971 54.840 -0.196 0.000 0.757 72 L CB -0.062 41.737 42.059 -0.434 0.000 0.899 72 L HN 0.087 nan 8.230 nan 0.000 0.434 73 I N -1.097 119.466 120.570 -0.011 0.000 2.716 73 I HA -0.115 4.055 4.170 0.000 0.000 0.259 73 I C 2.621 178.786 176.117 0.080 0.000 1.172 73 I CA 0.646 61.961 61.300 0.025 0.000 1.478 73 I CB -0.357 37.638 38.000 -0.009 0.000 1.104 73 I HN 0.198 nan 8.210 nan 0.000 0.439 74 A N -0.096 122.771 122.820 0.079 0.000 1.902 74 A HA -0.147 4.173 4.320 0.000 0.000 0.217 74 A C 1.026 178.648 177.584 0.063 0.000 1.181 74 A CA 1.560 53.642 52.037 0.076 0.000 0.623 74 A CB -0.086 18.951 19.000 0.062 0.000 0.818 74 A HN 0.349 nan 8.150 nan 0.000 0.443 75 D N -1.893 118.551 120.400 0.073 0.000 2.968 75 D HA 0.141 4.781 4.640 0.000 0.000 0.301 75 D C -2.096 174.251 176.300 0.078 0.000 1.226 75 D CA -0.824 53.191 54.000 0.024 0.000 0.746 75 D CB 0.850 41.631 40.800 -0.033 0.000 1.278 75 D HN 0.191 nan 8.370 nan 0.000 0.544 76 P HA -0.240 nan 4.420 nan 0.000 0.216 76 P C 1.405 178.804 177.300 0.165 0.000 1.157 76 P CA 1.133 64.371 63.100 0.231 0.000 0.880 76 P CB 0.649 32.456 31.700 0.179 0.000 0.791 77 E N -0.039 120.197 120.200 0.061 0.000 2.219 77 E HA -0.198 4.152 4.350 0.000 0.000 0.198 77 E C 2.049 178.638 176.600 -0.018 0.000 0.998 77 E CA 1.170 57.577 56.400 0.012 0.000 0.818 77 E CB -0.444 29.244 29.700 -0.020 0.000 0.741 77 E HN 0.194 nan 8.360 nan 0.000 0.477 78 A N 0.477 123.255 122.820 -0.070 0.000 1.898 78 A HA -0.173 4.148 4.320 0.000 0.000 0.216 78 A C 1.744 179.205 177.584 -0.204 0.000 1.181 78 A CA 1.374 53.307 52.037 -0.174 0.000 0.620 78 A CB -0.652 18.181 19.000 -0.279 0.000 0.819 78 A HN 0.396 nan 8.150 nan 0.000 0.442 79 H N -0.987 118.076 119.070 -0.012 0.000 2.546 79 H HA 0.201 4.757 4.556 0.000 0.000 0.277 79 H C 1.523 176.845 175.328 -0.010 0.000 1.004 79 H CA 1.011 57.053 56.048 -0.011 0.000 1.231 79 H CB 0.132 29.886 29.762 -0.013 0.000 1.382 79 H HN 0.631 nan 8.280 nan 0.000 0.580 80 G N 0.750 109.598 108.800 0.080 0.000 1.954 80 G HA2 -0.122 3.838 3.960 0.000 0.000 0.169 80 G HA3 -0.122 3.838 3.960 0.000 0.000 0.169 80 G C -0.778 174.135 174.900 0.022 0.000 1.013 80 G CA -0.413 44.711 45.100 0.039 0.000 1.258 80 G HN 0.247 nan 8.290 nan 0.000 0.442 81 I N 1.820 122.393 120.570 0.004 0.000 7.699 81 I HA -0.144 4.026 4.170 0.000 0.000 0.126 81 I C -2.347 173.692 176.117 -0.131 0.000 1.644 81 I CA 0.099 61.364 61.300 -0.058 0.000 2.307 81 I CB -0.700 37.309 38.000 0.015 0.000 3.328 81 I HN 0.336 nan 8.210 nan 0.000 0.244 82 P HA 0.053 nan 4.420 nan 0.000 0.267 82 P C 1.021 178.123 177.300 -0.330 0.000 1.205 82 P CA 0.052 62.979 63.100 -0.289 0.000 0.765 82 P CB 0.658 32.074 31.700 -0.473 0.000 0.828 83 T N 1.647 116.151 114.554 -0.083 0.000 2.795 83 T HA -0.190 4.160 4.350 0.000 0.000 0.266 83 T C 0.967 175.669 174.700 0.004 0.000 1.056 83 T CA 1.340 63.431 62.100 -0.014 0.000 1.141 83 T CB -0.518 68.389 68.868 0.065 0.000 0.840 83 T HN 0.656 nan 8.240 nan 0.000 0.493 84 W N 0.657 121.946 121.300 -0.018 0.000 3.438 84 W HA 0.444 5.104 4.660 0.000 0.000 0.322 84 W C 0.229 176.710 176.519 -0.063 0.000 1.261 84 W CA -0.359 56.966 57.345 -0.033 0.000 1.788 84 W CB -0.781 28.663 29.460 -0.026 0.000 1.065 84 W HN 0.262 nan 8.180 nan 0.000 0.715 85 L N 1.156 122.128 121.223 -0.418 0.000 2.858 85 L HA 0.248 4.589 4.340 0.000 0.000 0.251 85 L C 0.904 177.524 176.870 -0.416 0.000 1.149 85 L CA -0.113 54.434 54.840 -0.489 0.000 0.955 85 L CB 0.085 41.720 42.059 -0.706 0.000 1.289 85 L HN -0.176 nan 8.230 nan 0.000 0.542 86 L N -0.104 120.982 121.223 -0.228 0.000 2.453 86 L HA 0.199 4.539 4.340 0.000 0.000 0.261 86 L C 1.058 177.876 176.870 -0.086 0.000 1.179 86 L CA -0.439 54.318 54.840 -0.138 0.000 0.813 86 L CB 0.312 42.360 42.059 -0.019 0.000 1.110 86 L HN 0.091 nan 8.230 nan 0.000 0.466 87 N N 0.415 119.095 118.700 -0.034 0.000 2.207 87 N HA -0.040 4.700 4.740 0.000 0.000 0.182 87 N C 0.530 176.058 175.510 0.030 0.000 1.020 87 N CA 1.013 54.063 53.050 0.001 0.000 0.858 87 N CB -0.077 38.435 38.487 0.041 0.000 0.991 87 N HN 0.396 nan 8.380 nan 0.000 0.427 88 R N 0.445 120.983 120.500 0.063 0.000 2.514 88 R HA 0.555 4.895 4.340 0.000 0.000 0.301 88 R C -1.186 175.173 176.300 0.098 0.000 0.962 88 R CA -0.382 55.760 56.100 0.070 0.000 0.882 88 R CB 0.797 31.135 30.300 0.063 0.000 1.143 88 R HN -0.040 nan 8.270 nan 0.000 0.452 89 I N 4.129 124.742 120.570 0.071 0.000 2.534 89 I HA 0.274 4.444 4.170 0.000 0.000 0.286 89 I C -0.802 175.337 176.117 0.037 0.000 1.094 89 I CA -0.871 60.469 61.300 0.067 0.000 1.055 89 I CB 1.748 39.781 38.000 0.054 0.000 1.225 89 I HN 0.686 nan 8.210 nan 0.000 0.435 90 N N 4.010 122.728 118.700 0.029 0.000 2.422 90 N HA -0.158 4.582 4.740 0.000 0.000 0.289 90 N C -1.140 174.315 175.510 -0.091 0.000 1.385 90 N CA 0.700 53.725 53.050 -0.043 0.000 0.639 90 N CB -0.383 38.081 38.487 -0.038 0.000 0.914 90 N HN 0.682 nan 8.380 nan 0.000 0.516 91 D N 0.822 121.108 120.400 -0.190 0.000 2.198 91 D HA 0.428 5.068 4.640 0.000 0.000 0.247 91 D C 1.051 177.001 176.300 -0.583 0.000 1.010 91 D CA -0.501 53.366 54.000 -0.223 0.000 0.880 91 D CB 0.594 41.336 40.800 -0.097 0.000 1.209 91 D HN 0.338 nan 8.370 nan 0.000 0.451 92 F N 1.487 121.444 119.950 0.012 0.000 3.082 92 F HA -0.340 4.187 4.527 0.000 0.000 0.272 92 F C 0.817 176.634 175.800 0.027 0.000 0.936 92 F CA 0.743 58.752 58.000 0.014 0.000 0.920 92 F CB -2.048 36.956 39.000 0.006 0.000 0.901 92 F HN 0.539 nan 8.300 nan 0.000 0.695 93 K N -1.373 118.963 120.400 -0.106 0.000 3.547 93 K HA -0.250 4.070 4.320 0.000 0.000 0.309 93 K C 0.760 177.284 176.600 -0.127 0.000 1.324 93 K CA 1.655 57.901 56.287 -0.068 0.000 0.988 93 K CB -1.536 30.990 32.500 0.042 0.000 1.261 93 K HN 0.862 nan 8.250 nan 0.000 0.444 94 D N -2.334 117.835 120.400 -0.386 0.000 2.846 94 D HA 0.156 4.796 4.640 0.000 0.000 0.200 94 D C 0.504 176.547 176.300 -0.428 0.000 1.421 94 D CA 0.768 54.607 54.000 -0.268 0.000 1.400 94 D CB -0.128 40.732 40.800 0.101 0.000 1.461 94 D HN 0.128 nan 8.370 nan 0.000 0.352 95 G N 2.962 111.144 108.800 -1.030 0.000 2.148 95 G HA2 -0.087 3.873 3.960 0.000 0.000 0.275 95 G HA3 -0.087 3.873 3.960 0.000 0.000 0.275 95 G C 0.909 175.739 174.900 -0.117 0.000 0.979 95 G CA 0.411 45.323 45.100 -0.313 0.000 1.154 95 G HN 0.155 nan 8.290 nan 0.000 0.377 96 K N 2.208 122.560 120.400 -0.080 0.000 1.972 96 K HA -0.110 4.210 4.320 0.000 0.000 0.227 96 K C 1.000 177.587 176.600 -0.021 0.000 1.046 96 K CA 1.503 57.747 56.287 -0.072 0.000 1.013 96 K CB -0.065 32.382 32.500 -0.087 0.000 0.741 96 K HN 0.513 nan 8.250 nan 0.000 0.446 97 N N -1.626 117.000 118.700 -0.123 0.000 2.405 97 N HA 0.412 5.152 4.740 0.000 0.000 0.285 97 N C -1.173 174.216 175.510 -0.201 0.000 1.262 97 N CA -0.503 52.535 53.050 -0.021 0.000 0.773 97 N CB 1.778 40.251 38.487 -0.024 0.000 1.490 97 N HN 0.047 nan 8.380 nan 0.000 0.486 98 Y N -0.364 119.954 120.300 0.031 0.000 2.914 98 Y HA 0.311 4.861 4.550 0.000 0.000 0.327 98 Y C -0.673 175.263 175.900 0.060 0.000 1.440 98 Y CA -0.698 57.433 58.100 0.052 0.000 1.086 98 Y CB 0.916 39.413 38.460 0.062 0.000 1.544 98 Y HN 0.319 nan 8.280 nan 0.000 0.442 99 Q N 1.353 121.316 119.800 0.272 0.000 3.557 99 Q HA 0.405 4.745 4.340 0.000 0.000 0.264 99 Q C -1.458 174.654 176.000 0.186 0.000 0.850 99 Q CA -0.382 55.548 55.803 0.211 0.000 0.833 99 Q CB 0.288 29.170 28.738 0.240 0.000 1.505 99 Q HN 0.564 nan 8.270 nan 0.000 0.402 100 M N 1.515 121.201 119.600 0.144 0.000 2.880 100 M HA -0.197 4.283 4.480 0.000 0.000 0.459 100 M C 0.250 176.608 176.300 0.096 0.000 1.401 100 M CA 1.079 56.436 55.300 0.095 0.000 0.873 100 M CB -1.910 30.730 32.600 0.067 0.000 1.622 100 M HN 0.601 nan 8.290 nan 0.000 0.478 101 A N 3.559 126.430 122.820 0.085 0.000 2.296 101 A HA 0.415 4.735 4.320 0.000 0.000 0.264 101 A C 1.430 179.043 177.584 0.048 0.000 1.097 101 A CA 0.150 52.227 52.037 0.067 0.000 0.811 101 A CB 0.193 19.230 19.000 0.062 0.000 1.072 101 A HN 0.920 nan 8.150 nan 0.000 0.495 102 S N 0.315 116.038 115.700 0.038 0.000 2.374 102 S HA -0.217 4.253 4.470 0.000 0.000 0.227 102 S C 1.376 175.990 174.600 0.023 0.000 1.037 102 S CA 2.003 60.221 58.200 0.029 0.000 1.024 102 S CB -0.426 62.787 63.200 0.022 0.000 0.861 102 S HN 0.762 nan 8.310 nan 0.000 0.456 103 N N 0.327 119.041 118.700 0.022 0.000 2.432 103 N HA 0.094 4.834 4.740 0.000 0.000 0.174 103 N C 1.536 177.055 175.510 0.015 0.000 1.037 103 N CA 1.206 54.265 53.050 0.016 0.000 0.892 103 N CB -0.164 38.332 38.487 0.015 0.000 1.049 103 N HN 0.521 nan 8.380 nan 0.000 0.442 104 T N 2.377 116.945 114.554 0.024 0.000 2.674 104 T HA -0.148 4.202 4.350 0.000 0.000 0.265 104 T C 2.037 176.739 174.700 0.004 0.000 1.039 104 T CA 0.892 63.004 62.100 0.019 0.000 1.150 104 T CB -0.474 68.420 68.868 0.043 0.000 0.864 104 T HN 0.105 nan 8.240 nan 0.000 0.427 105 L N 2.071 123.302 121.223 0.014 0.000 1.997 105 L HA -0.219 4.121 4.340 0.000 0.000 0.216 105 L C 1.964 178.833 176.870 -0.003 0.000 1.074 105 L CA 2.069 56.914 54.840 0.007 0.000 0.763 105 L CB -0.899 41.175 42.059 0.024 0.000 0.890 105 L HN 0.167 nan 8.230 nan 0.000 0.434 106 D N -0.969 119.432 120.400 0.002 0.000 2.133 106 D HA -0.216 4.424 4.640 0.000 0.000 0.192 106 D C 1.989 178.282 176.300 -0.012 0.000 1.001 106 D CA 2.286 56.284 54.000 -0.003 0.000 0.844 106 D CB -0.467 40.333 40.800 0.001 0.000 0.944 106 D HN 0.482 nan 8.370 nan 0.000 0.447 107 T N 1.016 115.561 114.554 -0.014 0.000 2.942 107 T HA -0.038 4.313 4.350 0.000 0.000 0.265 107 T C 1.823 176.504 174.700 -0.032 0.000 1.062 107 T CA 0.413 62.500 62.100 -0.022 0.000 1.139 107 T CB 0.215 69.071 68.868 -0.020 0.000 0.883 107 T HN 0.029 nan 8.240 nan 0.000 0.468 108 K N 1.320 121.698 120.400 -0.037 0.000 2.074 108 K HA -0.032 4.288 4.320 0.000 0.000 0.209 108 K C 2.205 178.780 176.600 -0.043 0.000 1.048 108 K CA 1.157 57.414 56.287 -0.051 0.000 0.926 108 K CB -0.352 32.110 32.500 -0.063 0.000 0.713 108 K HN 0.348 nan 8.250 nan 0.000 0.444 109 M N 0.318 119.895 119.600 -0.039 0.000 2.099 109 M HA -0.085 4.396 4.480 0.000 0.000 0.262 109 M C 2.067 178.336 176.300 -0.053 0.000 1.067 109 M CA 1.434 56.705 55.300 -0.049 0.000 1.124 109 M CB -1.139 31.435 32.600 -0.044 0.000 1.353 109 M HN 0.085 nan 8.290 nan 0.000 0.410 110 R N 0.415 120.892 120.500 -0.039 0.000 2.170 110 R HA -0.164 4.177 4.340 0.000 0.000 0.242 110 R C 2.030 178.312 176.300 -0.030 0.000 1.145 110 R CA 1.321 57.401 56.100 -0.033 0.000 0.984 110 R CB -0.284 30.001 30.300 -0.024 0.000 0.869 110 R HN 0.586 nan 8.270 nan 0.000 0.455 111 E N -0.098 120.081 120.200 -0.034 0.000 2.170 111 E HA -0.086 4.264 4.350 0.000 0.000 0.191 111 E C 1.209 177.794 176.600 -0.025 0.000 0.981 111 E CA 0.585 56.966 56.400 -0.031 0.000 0.830 111 E CB 0.143 29.818 29.700 -0.040 0.000 0.775 111 E HN 0.355 nan 8.360 nan 0.000 0.470 112 D N 1.070 121.451 120.400 -0.031 0.000 2.149 112 D HA -0.070 4.571 4.640 0.000 0.000 0.201 112 D C 2.116 178.393 176.300 -0.038 0.000 0.972 112 D CA 0.705 54.689 54.000 -0.026 0.000 0.835 112 D CB 0.115 40.895 40.800 -0.032 0.000 0.966 112 D HN 0.163 nan 8.370 nan 0.000 0.476 113 L N 0.742 121.924 121.223 -0.068 0.000 2.217 113 L HA -0.102 4.238 4.340 0.000 0.000 0.211 113 L C 2.389 179.259 176.870 -0.000 0.000 1.107 113 L CA 0.827 55.625 54.840 -0.071 0.000 0.783 113 L CB -0.372 41.618 42.059 -0.115 0.000 0.919 113 L HN -0.037 nan 8.230 nan 0.000 0.442 114 E N 1.138 121.337 120.200 -0.002 0.000 2.107 114 E HA -0.211 4.139 4.350 0.000 0.000 0.191 114 E C 2.262 178.866 176.600 0.008 0.000 0.982 114 E CA 0.948 57.355 56.400 0.012 0.000 0.809 114 E CB -0.044 29.656 29.700 -0.000 0.000 0.756 114 E HN 0.213 nan 8.360 nan 0.000 0.459 115 R N -0.153 120.348 120.500 0.003 0.000 2.105 115 R HA -0.099 4.241 4.340 0.000 0.000 0.239 115 R C 2.046 178.356 176.300 0.017 0.000 1.135 115 R CA 1.656 57.762 56.100 0.010 0.000 0.967 115 R CB -0.214 30.095 30.300 0.015 0.000 0.861 115 R HN 0.301 nan 8.270 nan 0.000 0.442 116 L N -0.059 121.176 121.223 0.021 0.000 2.249 116 L HA 0.025 4.365 4.340 0.000 0.000 0.207 116 L C 2.382 179.273 176.870 0.034 0.000 1.090 116 L CA 0.694 55.555 54.840 0.035 0.000 0.802 116 L CB -0.234 41.855 42.059 0.051 0.000 0.947 116 L HN 0.081 nan 8.230 nan 0.000 0.453 117 K N 0.639 121.061 120.400 0.036 0.000 2.063 117 K HA -0.201 4.119 4.320 0.000 0.000 0.208 117 K C 2.070 178.648 176.600 -0.037 0.000 1.048 117 K CA 1.484 57.779 56.287 0.012 0.000 0.928 117 K CB -0.008 32.523 32.500 0.053 0.000 0.713 117 K HN 0.286 nan 8.250 nan 0.000 0.442 118 K N 0.430 120.820 120.400 -0.016 0.000 2.076 118 K HA -0.010 4.310 4.320 0.000 0.000 0.204 118 K C 2.148 178.739 176.600 -0.015 0.000 1.051 118 K CA 0.850 57.123 56.287 -0.023 0.000 0.949 118 K CB -0.042 32.451 32.500 -0.012 0.000 0.726 118 K HN 0.087 nan 8.250 nan 0.000 0.443 119 I N 1.270 121.842 120.570 0.002 0.000 2.163 119 I HA -0.282 3.888 4.170 0.000 0.000 0.243 119 I C 0.370 176.495 176.117 0.014 0.000 1.085 119 I CA 1.283 62.591 61.300 0.013 0.000 1.347 119 I CB -0.136 37.879 38.000 0.026 0.000 1.044 119 I HN 0.234 nan 8.210 nan 0.000 0.408 120 K N 0.893 121.303 120.400 0.015 0.000 3.263 120 K HA -0.103 4.217 4.320 0.000 0.000 0.277 120 K C 0.195 176.833 176.600 0.062 0.000 1.207 120 K CA 0.313 56.615 56.287 0.024 0.000 0.818 120 K CB -1.672 30.829 32.500 0.003 0.000 1.313 120 K HN 0.529 nan 8.250 nan 0.000 0.512 121 S N -0.933 114.809 115.700 0.070 0.000 2.614 121 S HA 0.144 4.614 4.470 0.000 0.000 0.265 121 S C 1.127 175.798 174.600 0.118 0.000 1.303 121 S CA 0.017 58.271 58.200 0.091 0.000 1.000 121 S CB 1.482 64.730 63.200 0.080 0.000 0.935 121 S HN 0.415 nan 8.310 nan 0.000 0.551 122 H N 2.264 121.367 119.070 0.053 0.000 2.253 122 H HA -0.187 4.369 4.556 0.000 0.000 0.296 122 H C 2.285 177.652 175.328 0.065 0.000 1.074 122 H CA 2.569 58.642 56.048 0.042 0.000 1.263 122 H CB -0.435 29.332 29.762 0.007 0.000 1.363 122 H HN 0.794 nan 8.280 nan 0.000 0.489 123 R N 0.264 120.664 120.500 -0.167 0.000 2.117 123 R HA -0.090 4.250 4.340 0.000 0.000 0.243 123 R C 2.524 178.827 176.300 0.004 0.000 1.143 123 R CA 2.029 58.029 56.100 -0.167 0.000 0.968 123 R CB -1.107 29.209 30.300 0.026 0.000 0.863 123 R HN 0.460 nan 8.270 nan 0.000 0.444 124 G N 0.918 109.764 108.800 0.076 0.000 2.434 124 G HA2 -0.246 3.714 3.960 0.000 0.000 0.214 124 G HA3 -0.246 3.714 3.960 0.000 0.000 0.214 124 G C 1.338 176.357 174.900 0.198 0.000 1.202 124 G CA 0.751 45.941 45.100 0.151 0.000 0.788 124 G HN 0.283 nan 8.290 nan 0.000 0.539 125 L N 0.331 121.658 121.223 0.173 0.000 2.081 125 L HA -0.064 4.276 4.340 0.000 0.000 0.212 125 L C 2.882 180.063 176.870 0.519 0.000 1.080 125 L CA 1.822 56.869 54.840 0.346 0.000 0.754 125 L CB -0.343 41.949 42.059 0.389 0.000 0.893 125 L HN 0.155 nan 8.230 nan 0.000 0.433 126 R N -1.166 119.411 120.500 0.130 0.000 2.094 126 R HA -0.216 4.125 4.340 0.000 0.000 0.239 126 R C 2.436 178.832 176.300 0.160 0.000 1.137 126 R CA 1.867 57.966 56.100 -0.002 0.000 0.943 126 R CB -0.690 29.414 30.300 -0.327 0.000 0.850 126 R HN 0.478 nan 8.270 nan 0.000 0.433 127 H N -1.108 118.045 119.070 0.139 0.000 2.319 127 H HA -0.190 4.366 4.556 0.000 0.000 0.297 127 H C 1.942 177.383 175.328 0.188 0.000 1.097 127 H CA 1.920 58.046 56.048 0.130 0.000 1.285 127 H CB -0.539 29.278 29.762 0.093 0.000 1.368 127 H HN 0.218 nan 8.280 nan 0.000 0.495 128 F N 0.673 120.764 119.950 0.235 0.000 2.011 128 F HA -0.304 4.223 4.527 0.000 0.000 0.296 128 F C 2.116 177.983 175.800 0.111 0.000 1.144 128 F CA 1.961 60.023 58.000 0.103 0.000 1.185 128 F CB -0.774 38.220 39.000 -0.011 0.000 0.961 128 F HN 0.077 nan 8.300 nan 0.000 0.485 129 W N 0.642 122.109 121.300 0.280 0.000 2.308 129 W HA 0.037 4.697 4.660 0.000 0.000 0.301 129 W C 1.579 178.100 176.519 0.004 0.000 1.220 129 W CA 1.492 58.915 57.345 0.130 0.000 1.240 129 W CB -1.329 28.210 29.460 0.131 0.000 1.142 129 W HN 0.433 nan 8.180 nan 0.000 0.521 130 G N 0.223 109.173 108.800 0.249 0.000 3.026 130 G HA2 -0.002 3.958 3.960 0.000 0.000 0.252 130 G HA3 -0.002 3.958 3.960 0.000 0.000 0.252 130 G C -1.011 173.935 174.900 0.077 0.000 1.070 130 G CA -0.624 44.542 45.100 0.111 0.000 1.183 130 G HN 0.195 nan 8.290 nan 0.000 0.571 131 L N 0.631 121.869 121.223 0.024 0.000 2.545 131 L HA 0.481 4.821 4.340 0.000 0.000 0.258 131 L C 0.669 177.486 176.870 -0.088 0.000 0.942 131 L CA -1.530 53.296 54.840 -0.022 0.000 0.855 131 L CB 1.813 43.854 42.059 -0.030 0.000 1.374 131 L HN 0.331 nan 8.230 nan 0.000 0.411 132 K N 0.743 121.103 120.400 -0.065 0.000 2.542 132 K HA 0.071 4.391 4.320 0.000 0.000 0.276 132 K C 0.303 176.834 176.600 -0.115 0.000 0.963 132 K CA -0.241 55.998 56.287 -0.080 0.000 0.975 132 K CB 0.945 33.427 32.500 -0.030 0.000 0.901 132 K HN 0.331 nan 8.250 nan 0.000 0.506 133 V N 1.631 121.465 119.914 -0.133 0.000 2.599 133 V HA -0.117 4.004 4.120 0.000 0.000 0.237 133 V C 2.328 178.414 176.094 -0.012 0.000 1.081 133 V CA 1.053 63.279 62.300 -0.124 0.000 1.107 133 V CB -0.354 31.365 31.823 -0.173 0.000 0.808 133 V HN 0.808 nan 8.190 nan 0.000 0.486 134 R N 1.178 121.676 120.500 -0.003 0.000 2.080 134 R HA 0.088 4.428 4.340 0.000 0.000 0.222 134 R C 2.244 178.564 176.300 0.033 0.000 1.107 134 R CA 1.277 57.393 56.100 0.027 0.000 0.980 134 R CB -1.212 29.104 30.300 0.026 0.000 0.879 134 R HN 0.410 nan 8.270 nan 0.000 0.439 135 G N 2.477 111.292 108.800 0.024 0.000 2.601 135 G HA2 -0.320 3.640 3.960 0.000 0.000 0.214 135 G HA3 -0.320 3.640 3.960 0.000 0.000 0.214 135 G C 1.061 176.003 174.900 0.071 0.000 1.132 135 G CA 0.931 46.054 45.100 0.039 0.000 0.761 135 G HN 0.725 nan 8.290 nan 0.000 0.550 136 Q N -0.997 118.836 119.800 0.055 0.000 2.074 136 Q HA -0.422 3.918 4.340 0.000 0.000 0.193 136 Q C 0.280 176.287 176.000 0.012 0.000 2.849 136 Q CA 2.060 57.884 55.803 0.035 0.000 0.572 136 Q CB -1.503 27.255 28.738 0.033 0.000 0.475 136 Q HN 0.568 nan 8.270 nan 0.000 0.433 137 H N 1.284 120.345 119.070 -0.016 0.000 3.145 137 H HA 0.122 4.678 4.556 0.000 0.000 0.288 137 H C 0.579 175.893 175.328 -0.022 0.000 0.969 137 H CA 1.365 57.401 56.048 -0.019 0.000 1.444 137 H CB 0.923 30.675 29.762 -0.016 0.000 1.500 137 H HN 0.335 nan 8.280 nan 0.000 0.552 138 T N 2.622 117.178 114.554 0.003 0.000 3.001 138 T HA 0.032 4.382 4.350 0.000 0.000 0.251 138 T C 1.859 176.557 174.700 -0.004 0.000 1.040 138 T CA -0.177 61.919 62.100 -0.007 0.000 0.985 138 T CB 0.401 69.244 68.868 -0.042 0.000 1.011 138 T HN 0.430 nan 8.240 nan 0.000 0.509 139 K N 1.373 121.779 120.400 0.010 0.000 1.969 139 K HA -0.098 4.223 4.320 0.000 0.000 0.216 139 K C 2.131 178.735 176.600 0.007 0.000 1.048 139 K CA 1.825 58.117 56.287 0.008 0.000 0.948 139 K CB -0.103 32.414 32.500 0.029 0.000 0.726 139 K HN 0.195 nan 8.250 nan 0.000 0.442 140 T N -0.086 114.484 114.554 0.028 0.000 3.010 140 T HA -0.008 4.342 4.350 0.000 0.000 0.252 140 T C 1.051 175.753 174.700 0.004 0.000 1.047 140 T CA 0.026 62.132 62.100 0.009 0.000 1.140 140 T CB 0.073 68.949 68.868 0.014 0.000 0.885 140 T HN 0.178 nan 8.240 nan 0.000 0.464 141 S N 0.900 116.613 115.700 0.022 0.000 2.527 141 S HA 0.207 4.677 4.470 0.000 0.000 0.274 141 S C 1.203 175.804 174.600 0.003 0.000 1.349 141 S CA 0.280 58.491 58.200 0.018 0.000 1.011 141 S CB -0.485 62.737 63.200 0.036 0.000 0.837 141 S HN 0.727 nan 8.310 nan 0.000 0.524 142 G N 3.832 112.637 108.800 0.008 0.000 2.741 142 G HA2 -0.198 3.762 3.960 0.000 0.000 0.341 142 G HA3 -0.198 3.762 3.960 0.000 0.000 0.341 142 G C 0.150 175.045 174.900 -0.007 0.000 0.174 142 G CA 0.654 45.760 45.100 0.010 0.000 1.200 142 G HN 0.763 nan 8.290 nan 0.000 0.461 143 R N 0.832 121.316 120.500 -0.026 0.000 2.643 143 R HA 0.463 4.803 4.340 0.000 0.000 0.272 143 R C 0.361 176.634 176.300 -0.046 0.000 0.995 143 R CA -1.054 54.975 56.100 -0.118 0.000 1.032 143 R CB 0.883 31.035 30.300 -0.248 0.000 1.126 143 R HN 0.612 nan 8.270 nan 0.000 0.505 144 H N -0.320 118.757 119.070 0.011 0.000 2.882 144 H HA -0.117 4.439 4.556 0.000 0.000 0.314 144 H C 0.225 175.559 175.328 0.010 0.000 1.270 144 H CA 0.627 56.681 56.048 0.010 0.000 1.165 144 H CB -1.813 27.954 29.762 0.008 0.000 1.436 144 H HN 1.094 nan 8.280 nan 0.000 0.431 145 G N 0.477 109.325 108.800 0.080 0.000 2.072 145 G HA2 -0.137 3.823 3.960 0.000 0.000 0.242 145 G HA3 -0.137 3.823 3.960 0.000 0.000 0.242 145 G C 0.918 175.854 174.900 0.060 0.000 0.694 145 G CA 0.615 45.749 45.100 0.056 0.000 1.084 145 G HN 0.454 nan 8.290 nan 0.000 0.350 146 V N 2.168 122.114 119.914 0.053 0.000 3.906 146 V HA 0.212 4.332 4.120 0.000 0.000 0.265 146 V C 1.593 177.707 176.094 0.034 0.000 0.910 146 V CA -0.042 62.286 62.300 0.047 0.000 0.858 146 V CB 0.321 32.169 31.823 0.043 0.000 1.199 146 V HN 0.574 nan 8.190 nan 0.000 0.390 147 V N 1.098 121.029 119.914 0.029 0.000 2.425 147 V HA 0.044 4.164 4.120 0.000 0.000 0.276 147 V C 0.830 176.939 176.094 0.025 0.000 1.017 147 V CA -0.188 62.128 62.300 0.026 0.000 1.062 147 V CB -0.554 31.283 31.823 0.024 0.000 0.997 147 V HN 0.980 nan 8.190 nan 0.000 0.476 148 C N 4.801 124.117 119.300 0.027 0.000 4.404 148 C HA 0.523 4.983 4.460 0.000 0.000 0.208 148 C C 1.509 176.519 174.990 0.034 0.000 2.809 148 C CA 0.684 59.718 59.018 0.027 0.000 1.808 148 C CB -0.319 27.440 27.740 0.032 0.000 1.909 148 C HN 1.034 nan 8.230 nan 0.000 0.190 149 G N -1.313 107.522 108.800 0.058 0.000 2.491 149 G HA2 0.524 4.485 3.960 0.000 0.000 0.327 149 G HA3 0.524 4.485 3.960 0.000 0.000 0.327 149 G C -0.785 174.181 174.900 0.111 0.000 1.189 149 G CA 0.238 45.397 45.100 0.099 0.000 0.956 149 G HN 1.471 nan 8.290 nan 0.000 0.491 150 V N -1.341 118.640 119.914 0.110 0.000 3.683 150 V HA -0.201 3.919 4.120 0.000 0.000 0.493 150 V C -0.029 176.092 176.094 0.046 0.000 0.682 150 V CA 0.361 62.702 62.300 0.068 0.000 2.008 150 V CB -1.328 30.527 31.823 0.052 0.000 2.427 150 V HN 0.771 nan 8.190 nan 0.000 0.505 151 V N 6.902 126.839 119.914 0.037 0.000 2.495 151 V HA 0.673 4.794 4.120 0.000 0.000 0.298 151 V C 0.226 176.334 176.094 0.024 0.000 1.031 151 V CA -0.802 61.515 62.300 0.029 0.000 0.871 151 V CB 2.199 34.039 31.823 0.029 0.000 0.988 151 V HN 0.803 nan 8.190 nan 0.000 0.432 152 R N 2.672 123.183 120.500 0.020 0.000 2.534 152 R HA 0.490 4.830 4.340 0.000 0.000 0.301 152 R C -0.539 175.770 176.300 0.015 0.000 0.961 152 R CA -0.855 55.255 56.100 0.017 0.000 0.871 152 R CB 2.550 32.858 30.300 0.013 0.000 1.170 152 R HN 0.660 nan 8.270 nan 0.000 0.446 153 K N 2.309 122.718 120.400 0.016 0.000 2.237 153 K HA 0.178 4.498 4.320 0.000 0.000 0.270 153 K C -0.471 176.136 176.600 0.012 0.000 1.015 153 K CA -0.064 56.231 56.287 0.014 0.000 0.949 153 K CB 0.582 33.092 32.500 0.016 0.000 0.976 153 K HN 0.531 nan 8.250 nan 0.000 0.472 154 N N 0.000 118.707 118.700 0.011 0.000 1.763 154 N HA 0.000 4.740 4.740 0.000 0.000 0.220 154 N CA 0.000 53.056 53.050 0.009 0.000 0.885 154 N CB 0.000 38.492 38.487 0.008 0.000 1.341 154 N HN 0.000 nan 8.380 nan 0.000 0.667