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 3guk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRXAAI DATA SEQUENCE NEVFQMGVTG VAGFTNVLRM LQQKRWDEAA VNLAKSRWYN QcPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.840 176.300 -0.767 0.000 1.140 1 M CA 0.000 54.837 55.300 -0.772 0.000 0.988 1 M CB 0.000 31.802 32.600 -1.329 0.000 1.302 2 N N 2.500 120.833 118.700 -0.611 0.000 3.106 2 N HA 0.492 -1.279 4.740 -10.852 0.000 0.253 2 N C -0.128 175.253 175.510 -0.214 0.000 1.506 2 N CA -0.782 52.120 53.050 -0.246 0.000 0.876 2 N CB 0.277 38.745 38.487 -0.032 0.000 1.452 2 N HN 0.526 nan 8.380 nan 0.000 0.542 3 I N -0.400 120.081 120.570 -0.148 0.000 2.286 3 I HA 0.028 -2.312 4.170 -10.852 0.000 0.248 3 I C 0.951 176.836 176.117 -0.386 0.000 1.115 3 I CA 1.362 62.486 61.300 -0.293 0.000 1.392 3 I CB -0.492 37.229 38.000 -0.465 0.000 1.065 3 I HN 0.584 nan 8.210 nan 0.000 0.418 4 F N 0.890 120.785 119.950 -0.092 0.000 2.113 4 F HA -0.115 -2.093 4.527 -10.842 0.000 0.297 4 F C 2.496 178.368 175.800 0.119 0.000 1.103 4 F CA 1.631 59.646 58.000 0.024 0.000 1.248 4 F CB -1.036 37.951 39.000 -0.021 0.000 0.999 4 F HN 0.062 nan 8.300 nan 0.000 0.475 5 E N 0.019 120.299 120.200 0.133 0.000 2.110 5 E HA -0.261 -2.422 4.350 -10.852 0.000 0.193 5 E C 2.204 178.762 176.600 -0.070 0.000 0.988 5 E CA 1.361 57.765 56.400 0.007 0.000 0.804 5 E CB -0.286 29.355 29.700 -0.099 0.000 0.745 5 E HN 0.405 nan 8.360 nan 0.000 0.458 6 M N 0.509 119.989 119.600 -0.201 0.000 2.067 6 M HA -0.198 -2.229 4.480 -10.852 0.000 0.260 6 M C 2.052 178.300 176.300 -0.087 0.000 1.069 6 M CA 1.569 56.678 55.300 -0.320 0.000 1.117 6 M CB 0.006 32.366 32.600 -0.401 0.000 1.334 6 M HN 0.137 nan 8.290 nan 0.000 0.407 7 L N -0.516 120.680 121.223 -0.045 0.000 2.141 7 L HA -0.168 -2.339 4.340 -10.852 0.000 0.209 7 L C 2.570 179.424 176.870 -0.027 0.000 1.094 7 L CA 0.994 55.816 54.840 -0.028 0.000 0.763 7 L CB -0.509 41.478 42.059 -0.121 0.000 0.908 7 L HN 0.305 nan 8.230 nan 0.000 0.437 8 R N -0.023 120.475 120.500 -0.004 0.000 2.096 8 R HA -0.130 -2.301 4.340 -10.852 0.000 0.235 8 R C 2.243 178.530 176.300 -0.022 0.000 1.127 8 R CA 1.309 57.353 56.100 -0.094 0.000 0.968 8 R CB -0.327 29.949 30.300 -0.041 0.000 0.861 8 R HN 0.349 nan 8.270 nan 0.000 0.440 9 I N 0.677 121.275 120.570 0.046 0.000 2.202 9 I HA -0.261 -2.602 4.170 -10.852 0.000 0.242 9 I C 1.602 177.781 176.117 0.104 0.000 1.091 9 I CA 1.254 62.611 61.300 0.095 0.000 1.368 9 I CB -0.259 37.863 38.000 0.204 0.000 1.058 9 I HN 0.084 nan 8.210 nan 0.000 0.410 10 D N 0.400 120.891 120.400 0.151 0.000 2.149 10 D HA -0.114 -1.985 4.640 -10.852 0.000 0.201 10 D C 2.042 178.413 176.300 0.119 0.000 0.972 10 D CA 1.107 55.203 54.000 0.160 0.000 0.835 10 D CB -0.015 40.923 40.800 0.231 0.000 0.966 10 D HN 0.358 nan 8.370 nan 0.000 0.476 11 E N 0.004 120.257 120.200 0.089 0.000 2.431 11 E HA 0.216 -1.945 4.350 -10.852 0.000 0.200 11 E C 1.391 178.012 176.600 0.036 0.000 0.995 11 E CA 0.367 56.834 56.400 0.112 0.000 0.915 11 E CB 0.943 30.743 29.700 0.166 0.000 0.930 11 E HN 0.159 nan 8.360 nan 0.000 0.496 12 G N 2.085 110.874 108.800 -0.019 0.000 2.598 12 G HA2 -0.274 -2.825 3.960 -10.852 0.000 0.269 12 G HA3 -0.274 -2.825 3.960 -10.852 0.000 0.269 12 G C -0.457 174.394 174.900 -0.083 0.000 1.289 12 G CA -0.304 44.763 45.100 -0.056 0.000 0.926 12 G HN 0.147 nan 8.290 nan 0.000 0.567 13 L N 0.770 121.944 121.223 -0.081 0.000 2.346 13 L HA 0.766 -1.405 4.340 -10.852 0.000 0.274 13 L C 0.236 177.056 176.870 -0.083 0.000 1.007 13 L CA -0.501 54.298 54.840 -0.068 0.000 0.818 13 L CB 1.796 43.820 42.059 -0.058 0.000 1.284 13 L HN 0.754 nan 8.230 nan 0.000 0.424 14 R N 4.941 125.414 120.500 -0.045 0.000 2.510 14 R HA 0.384 -1.787 4.340 -10.852 0.000 0.287 14 R C -0.672 175.652 176.300 0.040 0.000 1.084 14 R CA -0.512 55.548 56.100 -0.066 0.000 0.934 14 R CB 1.772 31.931 30.300 -0.235 0.000 1.201 14 R HN 0.523 nan 8.270 nan 0.000 0.431 15 L N 2.236 123.476 121.223 0.028 0.000 3.034 15 L HA 0.379 -1.792 4.340 -10.852 0.000 0.245 15 L C 0.186 177.095 176.870 0.065 0.000 1.295 15 L CA -0.069 54.800 54.840 0.049 0.000 1.068 15 L CB -0.275 41.799 42.059 0.025 0.000 1.426 15 L HN 0.490 nan 8.230 nan 0.000 0.531 16 K N 0.730 121.192 120.400 0.103 0.000 2.578 16 K HA 0.379 -1.812 4.320 -10.852 0.000 0.269 16 K C -1.077 175.646 176.600 0.205 0.000 0.941 16 K CA -0.709 55.649 56.287 0.118 0.000 0.847 16 K CB 2.221 34.771 32.500 0.083 0.000 1.397 16 K HN 0.015 nan 8.250 nan 0.000 0.422 17 I N 5.327 126.011 120.570 0.190 0.000 2.578 17 I HA 0.066 -2.275 4.170 -10.852 0.000 0.286 17 I C -0.298 175.998 176.117 0.300 0.000 1.126 17 I CA -0.090 61.352 61.300 0.237 0.000 1.380 17 I CB -0.421 37.687 38.000 0.181 0.000 1.408 17 I HN 0.471 nan 8.210 nan 0.000 0.532 18 Y N 4.959 125.331 120.300 0.121 0.000 2.528 18 Y HA 0.636 -1.328 4.550 -10.857 0.000 0.335 18 Y C -0.649 175.284 175.900 0.055 0.000 1.093 18 Y CA -2.009 56.139 58.100 0.080 0.000 1.134 18 Y CB 0.687 39.178 38.460 0.051 0.000 1.253 18 Y HN 0.275 nan 8.280 nan 0.000 0.478 19 K N 3.560 123.938 120.400 -0.038 0.000 2.248 19 K HA 0.135 -2.056 4.320 -10.852 0.000 0.281 19 K C -0.391 176.135 176.600 -0.122 0.000 1.054 19 K CA -0.701 55.460 56.287 -0.211 0.000 0.903 19 K CB 0.533 32.878 32.500 -0.258 0.000 1.077 19 K HN 0.824 nan 8.250 nan 0.000 0.474 20 D N 1.863 122.129 120.400 -0.223 0.000 2.393 20 D HA -0.073 -1.944 4.640 -10.852 0.000 0.246 20 D C 1.228 177.500 176.300 -0.045 0.000 1.275 20 D CA -0.531 53.422 54.000 -0.078 0.000 0.979 20 D CB 0.471 41.216 40.800 -0.092 0.000 1.101 20 D HN 0.654 nan 8.370 nan 0.000 0.505 21 c N -1.320 117.290 118.600 0.017 0.000 2.419 21 c HA -0.020 -1.961 4.570 -10.852 0.000 0.281 21 c C 1.956 175.995 174.090 -0.085 0.000 1.336 21 c CA 0.395 56.716 56.329 -0.013 0.000 1.770 21 c CB -1.310 41.215 42.510 0.024 0.000 1.929 21 c HN 0.642 nan 8.230 nan 0.000 0.509 22 E N 0.760 120.872 120.200 -0.145 0.000 2.435 22 E HA 0.263 -1.898 4.350 -10.852 0.000 0.195 22 E C 1.778 177.995 176.600 -0.639 0.000 1.029 22 E CA 0.542 56.739 56.400 -0.339 0.000 0.865 22 E CB -0.120 29.388 29.700 -0.319 0.000 0.833 22 E HN 0.845 nan 8.360 nan 0.000 0.510 23 G N 0.590 109.110 108.800 -0.466 0.000 2.144 23 G HA2 -0.235 -2.786 3.960 -10.852 0.000 0.218 23 G HA3 -0.235 -2.786 3.960 -10.852 0.000 0.218 23 G C -0.377 174.277 174.900 -0.409 0.000 0.988 23 G CA -0.193 44.661 45.100 -0.409 0.000 0.659 23 G HN 0.119 nan 8.290 nan 0.000 0.522 24 Y N -0.473 119.721 120.300 -0.176 0.000 2.453 24 Y HA 0.684 -1.284 4.550 -10.864 0.000 0.326 24 Y C 0.636 176.385 175.900 -0.253 0.000 1.186 24 Y CA -2.170 55.815 58.100 -0.192 0.000 1.200 24 Y CB 0.531 38.942 38.460 -0.082 0.000 1.247 24 Y HN 0.135 nan 8.280 nan 0.000 0.482 25 Y N 0.848 121.185 120.300 0.063 0.000 2.496 25 Y HA 0.362 -1.598 4.550 -10.850 0.000 0.334 25 Y C 0.462 176.291 175.900 -0.120 0.000 1.080 25 Y CA 0.315 58.386 58.100 -0.047 0.000 1.355 25 Y CB 0.387 38.842 38.460 -0.008 0.000 1.193 25 Y HN 0.480 nan 8.280 nan 0.000 0.523 26 T N 4.784 119.266 114.554 -0.120 0.000 2.883 26 T HA 0.709 -1.452 4.350 -10.852 0.000 0.301 26 T C -1.265 173.389 174.700 -0.077 0.000 1.158 26 T CA -0.694 61.264 62.100 -0.236 0.000 1.007 26 T CB 2.037 70.583 68.868 -0.538 0.000 1.186 26 T HN 0.549 nan 8.240 nan 0.000 0.499 27 I N -0.398 120.273 120.570 0.168 0.000 3.149 27 I HA 0.595 -1.746 4.170 -10.852 0.000 0.310 27 I C 0.511 176.819 176.117 0.318 0.000 1.343 27 I CA 0.336 61.827 61.300 0.318 0.000 0.955 27 I CB 1.600 39.732 38.000 0.219 0.000 1.309 27 I HN 0.923 nan 8.210 nan 0.000 0.478 28 G N 3.695 112.638 108.800 0.238 0.000 2.556 28 G HA2 -0.268 -2.819 3.960 -10.852 0.000 0.283 28 G HA3 -0.268 -2.819 3.960 -10.852 0.000 0.283 28 G C -0.143 174.846 174.900 0.147 0.000 1.177 28 G CA 0.280 45.475 45.100 0.158 0.000 0.978 28 G HN 0.777 nan 8.290 nan 0.000 0.554 29 I N 2.729 123.364 120.570 0.109 0.000 2.318 29 I HA 0.456 -1.885 4.170 -10.852 0.000 0.285 29 I C 1.447 177.742 176.117 0.298 0.000 1.127 29 I CA 0.698 62.005 61.300 0.011 0.000 1.243 29 I CB 0.094 37.777 38.000 -0.529 0.000 1.498 29 I HN 1.768 nan 8.210 nan 0.000 0.535 30 G N 3.058 112.074 108.800 0.359 0.000 2.249 30 G HA2 -0.344 -2.895 3.960 -10.852 0.000 0.273 30 G HA3 -0.344 -2.895 3.960 -10.852 0.000 0.273 30 G C 0.159 175.215 174.900 0.261 0.000 1.036 30 G CA 0.097 45.441 45.100 0.405 0.000 0.824 30 G HN 0.780 nan 8.290 nan 0.000 0.504 31 H N -0.442 118.721 119.070 0.154 0.000 2.934 31 H HA 0.500 -1.453 4.556 -10.848 0.000 0.273 31 H C 0.666 175.996 175.328 0.004 0.000 1.121 31 H CA -0.810 55.268 56.048 0.050 0.000 1.451 31 H CB 0.440 30.255 29.762 0.088 0.000 1.469 31 H HN 0.342 nan 8.280 nan 0.000 0.476 32 L N 5.875 126.844 121.223 -0.422 0.000 2.462 32 L HA 0.061 -2.110 4.340 -10.852 0.000 0.272 32 L C -0.073 176.568 176.870 -0.380 0.000 1.166 32 L CA 0.467 55.122 54.840 -0.309 0.000 0.880 32 L CB 0.254 42.168 42.059 -0.241 0.000 1.142 32 L HN 0.869 nan 8.230 nan 0.000 0.473 33 L N 3.180 124.329 121.223 -0.125 0.000 2.221 33 L HA 0.244 -1.927 4.340 -10.852 0.000 0.202 33 L C 0.815 177.655 176.870 -0.050 0.000 1.074 33 L CA 0.710 55.528 54.840 -0.037 0.000 0.795 33 L CB -0.065 42.027 42.059 0.055 0.000 0.960 33 L HN 0.798 nan 8.230 nan 0.000 0.458 34 T N -1.937 112.599 114.554 -0.030 0.000 2.831 34 T HA 0.191 -1.970 4.350 -10.852 0.000 0.333 34 T C -0.568 174.092 174.700 -0.067 0.000 1.684 34 T CA -0.636 61.433 62.100 -0.053 0.000 1.049 34 T CB 1.475 70.329 68.868 -0.023 0.000 1.518 34 T HN -0.048 nan 8.240 nan 0.000 0.491 35 K N 1.025 121.301 120.400 -0.207 0.000 2.374 35 K HA 0.273 -1.918 4.320 -10.852 0.000 0.196 35 K C 0.807 177.389 176.600 -0.029 0.000 1.023 35 K CA -0.095 55.967 56.287 -0.375 0.000 1.103 35 K CB 0.411 32.499 32.500 -0.687 0.000 0.848 35 K HN 0.425 nan 8.250 nan 0.000 0.528 36 S N 1.956 117.680 115.700 0.041 0.000 2.560 36 S HA 0.065 -1.976 4.470 -10.852 0.000 0.284 36 S C -1.612 173.138 174.600 0.250 0.000 1.327 36 S CA -1.320 56.940 58.200 0.099 0.000 1.055 36 S CB 0.597 63.822 63.200 0.042 0.000 0.868 36 S HN 0.069 nan 8.310 nan 0.000 0.506 37 P HA 0.104 nan 4.420 nan 0.000 0.245 37 P C -0.364 177.144 177.300 0.346 0.000 1.212 37 P CA 0.163 63.436 63.100 0.289 0.000 0.774 37 P CB -0.168 31.623 31.700 0.153 0.000 0.999 38 D N 0.488 120.999 120.400 0.184 0.000 2.359 38 D HA 0.056 -1.815 4.640 -10.852 0.000 0.230 38 D C 1.082 177.203 176.300 -0.297 0.000 1.118 38 D CA -0.551 53.455 54.000 0.011 0.000 0.844 38 D CB 0.793 41.582 40.800 -0.018 0.000 1.059 38 D HN -0.222 nan 8.370 nan 0.000 0.493 39 L N 5.032 126.047 121.223 -0.347 0.000 2.046 39 L HA -0.102 -2.272 4.340 -10.852 0.000 0.208 39 L C 1.448 178.082 176.870 -0.393 0.000 1.077 39 L CA 1.733 56.177 54.840 -0.660 0.000 0.747 39 L CB -0.603 41.349 42.059 -0.179 0.000 0.896 39 L HN 0.477 nan 8.230 nan 0.000 0.432 40 N N -0.204 118.379 118.700 -0.196 0.000 2.289 40 N HA -0.157 -1.928 4.740 -10.852 0.000 0.184 40 N C 1.722 177.156 175.510 -0.126 0.000 1.016 40 N CA 1.211 54.186 53.050 -0.125 0.000 0.872 40 N CB -0.079 38.367 38.487 -0.068 0.000 0.973 40 N HN 0.583 nan 8.380 nan 0.000 0.433 41 A N 1.334 124.062 122.820 -0.153 0.000 1.873 41 A HA 0.052 -2.139 4.320 -10.852 0.000 0.215 41 A C 2.392 179.893 177.584 -0.139 0.000 1.186 41 A CA 1.566 53.530 52.037 -0.121 0.000 0.616 41 A CB -0.616 18.324 19.000 -0.100 0.000 0.823 41 A HN 0.299 nan 8.150 nan 0.000 0.442 42 A N -0.313 122.360 122.820 -0.245 0.000 1.969 42 A HA -0.124 -2.315 4.320 -10.852 0.000 0.218 42 A C 2.075 179.586 177.584 -0.122 0.000 1.169 42 A CA 1.753 53.667 52.037 -0.205 0.000 0.635 42 A CB -0.373 18.396 19.000 -0.386 0.000 0.810 42 A HN 0.545 nan 8.150 nan 0.000 0.445 43 K N 0.272 120.589 120.400 -0.138 0.000 2.097 43 K HA -0.116 -2.307 4.320 -10.852 0.000 0.205 43 K C 2.405 178.981 176.600 -0.041 0.000 1.050 43 K CA 1.581 57.826 56.287 -0.070 0.000 0.938 43 K CB -0.160 32.299 32.500 -0.068 0.000 0.718 43 K HN 0.664 nan 8.250 nan 0.000 0.442 44 S N 0.846 116.517 115.700 -0.048 0.000 2.406 44 S HA -0.068 -2.109 4.470 -10.852 0.000 0.228 44 S C 1.747 176.337 174.600 -0.017 0.000 1.020 44 S CA 0.621 58.803 58.200 -0.029 0.000 0.965 44 S CB -0.039 63.142 63.200 -0.032 0.000 0.798 44 S HN 0.134 nan 8.310 nan 0.000 0.488 45 E N 1.406 121.595 120.200 -0.020 0.000 2.077 45 E HA -0.054 -2.215 4.350 -10.852 0.000 0.193 45 E C 2.009 178.629 176.600 0.032 0.000 0.989 45 E CA 0.874 57.278 56.400 0.006 0.000 0.800 45 E CB -0.687 29.015 29.700 0.003 0.000 0.746 45 E HN 0.495 nan 8.360 nan 0.000 0.452 46 L N 1.954 123.196 121.223 0.031 0.000 1.989 46 L HA -0.211 -2.382 4.340 -10.852 0.000 0.211 46 L C 1.442 178.320 176.870 0.013 0.000 1.071 46 L CA 2.077 56.937 54.840 0.034 0.000 0.749 46 L CB -0.685 41.395 42.059 0.035 0.000 0.890 46 L HN -0.062 nan 8.230 nan 0.000 0.431 47 D N -0.424 119.980 120.400 0.006 0.000 2.133 47 D HA -0.260 -2.131 4.640 -10.852 0.000 0.195 47 D C 2.134 178.434 176.300 0.001 0.000 0.997 47 D CA 1.811 55.812 54.000 0.001 0.000 0.840 47 D CB -0.193 40.605 40.800 -0.002 0.000 0.947 47 D HN 0.460 nan 8.370 nan 0.000 0.452 48 K N 0.643 121.045 120.400 0.004 0.000 2.097 48 K HA 0.021 -2.170 4.320 -10.852 0.000 0.205 48 K C 1.903 178.507 176.600 0.007 0.000 1.050 48 K CA 1.341 57.632 56.287 0.005 0.000 0.938 48 K CB -0.131 32.372 32.500 0.006 0.000 0.718 48 K HN 0.046 nan 8.250 nan 0.000 0.442 49 A N 0.914 123.740 122.820 0.011 0.000 1.930 49 A HA -0.029 -2.220 4.320 -10.852 0.000 0.217 49 A C 1.978 179.548 177.584 -0.024 0.000 1.175 49 A CA 1.230 53.265 52.037 -0.003 0.000 0.627 49 A CB -0.350 18.642 19.000 -0.013 0.000 0.815 49 A HN 0.343 nan 8.150 nan 0.000 0.443 50 I N -1.961 118.598 120.570 -0.019 0.000 2.731 50 I HA 0.155 -2.186 4.170 -10.852 0.000 0.260 50 I C 1.777 177.889 176.117 -0.009 0.000 1.138 50 I CA 1.462 62.751 61.300 -0.018 0.000 1.461 50 I CB -1.449 36.542 38.000 -0.014 0.000 1.128 50 I HN 0.519 nan 8.210 nan 0.000 0.438 51 G N 2.568 111.365 108.800 -0.005 0.000 2.131 51 G HA2 -0.205 -2.756 3.960 -10.852 0.000 0.201 51 G HA3 -0.205 -2.756 3.960 -10.852 0.000 0.201 51 G C 0.286 175.184 174.900 -0.002 0.000 1.000 51 G CA 0.207 45.305 45.100 -0.003 0.000 0.680 51 G HN 0.611 nan 8.290 nan 0.000 0.514 52 R N -2.004 118.495 120.500 -0.002 0.000 2.712 52 R HA 0.545 -1.626 4.340 -10.852 0.000 0.272 52 R C -1.369 174.931 176.300 0.000 0.000 1.032 52 R CA -1.125 54.975 56.100 -0.001 0.000 0.874 52 R CB 0.140 30.440 30.300 -0.000 0.000 1.256 52 R HN -0.042 nan 8.270 nan 0.000 0.468 53 N N 0.532 119.232 118.700 0.000 0.000 2.399 53 N HA 0.158 -1.613 4.740 -10.852 0.000 0.259 53 N C 0.013 175.525 175.510 0.003 0.000 1.160 53 N CA -0.412 52.639 53.050 0.001 0.000 0.946 53 N CB 0.718 39.205 38.487 0.000 0.000 1.156 53 N HN 0.529 nan 8.380 nan 0.000 0.489 54 C N 0.721 120.024 119.300 0.005 0.000 2.505 54 C HA 0.015 -2.036 4.460 -10.852 0.000 0.279 54 C C 1.051 176.048 174.990 0.012 0.000 1.316 54 C CA 0.232 59.255 59.018 0.009 0.000 1.720 54 C CB -0.705 27.043 27.740 0.012 0.000 2.050 54 C HN 0.768 nan 8.230 nan 0.000 0.493 55 N N -0.030 118.677 118.700 0.013 0.000 2.976 55 N HA 0.416 -1.355 4.740 -10.852 0.000 0.255 55 N C 0.254 175.773 175.510 0.014 0.000 1.312 55 N CA 0.370 53.426 53.050 0.010 0.000 0.897 55 N CB 0.548 39.038 38.487 0.004 0.000 1.184 55 N HN 0.537 nan 8.380 nan 0.000 0.497 56 G N -0.787 108.027 108.800 0.023 0.000 2.296 56 G HA2 -0.149 -2.699 3.960 -10.852 0.000 0.188 56 G HA3 -0.149 -2.699 3.960 -10.852 0.000 0.188 56 G C -0.888 174.044 174.900 0.052 0.000 1.000 56 G CA 0.059 45.181 45.100 0.038 0.000 0.672 56 G HN 0.447 nan 8.290 nan 0.000 0.483 57 V N 2.688 122.626 119.914 0.040 0.000 2.531 57 V HA 0.734 -1.657 4.120 -10.852 0.000 0.301 57 V C 0.332 176.445 176.094 0.032 0.000 1.034 57 V CA -0.493 61.831 62.300 0.041 0.000 0.865 57 V CB 1.644 33.487 31.823 0.033 0.000 0.995 57 V HN 0.684 nan 8.190 nan 0.000 0.424 58 I N 1.548 122.139 120.570 0.035 0.000 3.023 58 I HA 0.881 -1.460 4.170 -10.852 0.000 0.312 58 I C 0.479 176.609 176.117 0.022 0.000 1.056 58 I CA -0.567 60.748 61.300 0.025 0.000 1.033 58 I CB 2.375 40.390 38.000 0.025 0.000 1.233 58 I HN 0.637 nan 8.210 nan 0.000 0.462 59 T N -1.159 113.405 114.554 0.015 0.000 2.849 59 T HA 0.286 -1.875 4.350 -10.852 0.000 0.276 59 T C 0.794 175.503 174.700 0.015 0.000 0.971 59 T CA -0.575 61.533 62.100 0.013 0.000 0.949 59 T CB 1.462 70.335 68.868 0.009 0.000 1.093 59 T HN 0.763 nan 8.240 nan 0.000 0.545 60 K N 0.010 120.417 120.400 0.011 0.000 2.062 60 K HA -0.097 -2.288 4.320 -10.852 0.000 0.205 60 K C 1.512 178.123 176.600 0.018 0.000 1.051 60 K CA 1.420 57.713 56.287 0.011 0.000 0.941 60 K CB -0.597 31.906 32.500 0.005 0.000 0.719 60 K HN 0.610 nan 8.250 nan 0.000 0.440 61 D N 1.034 121.443 120.400 0.015 0.000 2.117 61 D HA -0.123 -1.993 4.640 -10.852 0.000 0.197 61 D C 1.753 178.067 176.300 0.023 0.000 0.987 61 D CA 1.171 55.182 54.000 0.017 0.000 0.829 61 D CB 0.069 40.874 40.800 0.009 0.000 0.961 61 D HN 0.336 nan 8.370 nan 0.000 0.460 62 E N 0.173 120.384 120.200 0.017 0.000 2.110 62 E HA -0.122 -2.283 4.350 -10.852 0.000 0.193 62 E C 2.051 178.665 176.600 0.023 0.000 0.988 62 E CA 0.977 57.385 56.400 0.013 0.000 0.804 62 E CB -0.067 29.635 29.700 0.004 0.000 0.745 62 E HN 0.219 nan 8.360 nan 0.000 0.458 63 A N 1.378 124.219 122.820 0.035 0.000 1.933 63 A HA -0.205 -2.396 4.320 -10.852 0.000 0.218 63 A C 1.964 179.619 177.584 0.119 0.000 1.175 63 A CA 1.222 53.293 52.037 0.057 0.000 0.628 63 A CB -0.202 18.823 19.000 0.040 0.000 0.814 63 A HN 0.072 nan 8.150 nan 0.000 0.444 64 E N -0.382 119.888 120.200 0.117 0.000 2.158 64 E HA -0.111 -2.272 4.350 -10.852 0.000 0.191 64 E C 1.928 178.636 176.600 0.180 0.000 0.982 64 E CA 0.867 57.383 56.400 0.194 0.000 0.823 64 E CB -0.167 29.603 29.700 0.118 0.000 0.766 64 E HN 0.704 nan 8.360 nan 0.000 0.468 65 K N 0.935 121.394 120.400 0.100 0.000 2.025 65 K HA -0.060 -2.251 4.320 -10.852 0.000 0.207 65 K C 2.318 178.973 176.600 0.091 0.000 1.049 65 K CA 0.639 56.967 56.287 0.068 0.000 0.933 65 K CB -0.060 32.457 32.500 0.029 0.000 0.714 65 K HN 0.034 nan 8.250 nan 0.000 0.438 66 L N 0.384 121.653 121.223 0.075 0.000 2.079 66 L HA -0.205 -2.376 4.340 -10.852 0.000 0.210 66 L C 2.460 179.486 176.870 0.259 0.000 1.081 66 L CA 1.022 55.893 54.840 0.052 0.000 0.752 66 L CB -0.473 41.507 42.059 -0.132 0.000 0.896 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 F N 1.353 121.398 119.950 0.160 0.000 2.102 67 F HA -0.222 -2.212 4.527 -10.861 0.000 0.298 67 F C 2.410 178.405 175.800 0.326 0.000 1.105 67 F CA 1.534 59.709 58.000 0.292 0.000 1.239 67 F CB -0.579 38.569 39.000 0.247 0.000 0.991 67 F HN 0.094 nan 8.300 nan 0.000 0.474 68 N N 0.548 119.356 118.700 0.181 0.000 2.104 68 N HA -0.206 -1.977 4.740 -10.852 0.000 0.190 68 N C 1.871 177.452 175.510 0.118 0.000 1.024 68 N CA 1.692 54.793 53.050 0.085 0.000 0.853 68 N CB -0.527 37.971 38.487 0.019 0.000 1.008 68 N HN 0.511 nan 8.380 nan 0.000 0.424 69 Q N -0.004 119.871 119.800 0.125 0.000 2.084 69 Q HA -0.113 -2.284 4.340 -10.852 0.000 0.202 69 Q C 1.050 177.126 176.000 0.127 0.000 0.978 69 Q CA 1.188 57.054 55.803 0.104 0.000 0.844 69 Q CB -0.030 28.759 28.738 0.086 0.000 0.898 69 Q HN 0.368 nan 8.270 nan 0.000 0.426 70 D N -0.139 120.381 120.400 0.200 0.000 2.149 70 D HA -0.091 -1.962 4.640 -10.852 0.000 0.201 70 D C 1.988 178.428 176.300 0.232 0.000 0.972 70 D CA 0.707 54.807 54.000 0.167 0.000 0.835 70 D CB -0.061 40.843 40.800 0.174 0.000 0.966 70 D HN 0.022 nan 8.370 nan 0.000 0.476 71 V N 1.071 121.167 119.914 0.303 0.000 2.295 71 V HA -0.245 -2.636 4.120 -10.852 0.000 0.246 71 V C 2.136 178.274 176.094 0.072 0.000 1.049 71 V CA 1.868 64.262 62.300 0.158 0.000 1.024 71 V CB -0.466 31.246 31.823 -0.185 0.000 0.648 71 V HN 0.101 nan 8.190 nan 0.000 0.447 72 D N 0.339 120.784 120.400 0.074 0.000 2.106 72 D HA -0.215 -2.086 4.640 -10.852 0.000 0.191 72 D C 2.122 178.437 176.300 0.024 0.000 0.997 72 D CA 1.829 55.856 54.000 0.045 0.000 0.834 72 D CB -0.223 40.608 40.800 0.052 0.000 0.956 72 D HN 0.374 nan 8.370 nan 0.000 0.448 73 A N 0.299 123.138 122.820 0.032 0.000 1.940 73 A HA -0.049 -2.240 4.320 -10.852 0.000 0.219 73 A C 2.366 179.942 177.584 -0.013 0.000 1.176 73 A CA 2.497 54.536 52.037 0.003 0.000 0.631 73 A CB -1.105 17.892 19.000 -0.005 0.000 0.814 73 A HN 0.359 nan 8.150 nan 0.000 0.446 74 A N -0.721 122.106 122.820 0.012 0.000 1.898 74 A HA 0.047 -2.144 4.320 -10.852 0.000 0.216 74 A C 2.247 179.805 177.584 -0.043 0.000 1.181 74 A CA 1.713 53.756 52.037 0.009 0.000 0.620 74 A CB -0.880 18.192 19.000 0.121 0.000 0.819 74 A HN 0.374 nan 8.150 nan 0.000 0.442 75 V N 0.039 119.921 119.914 -0.053 0.000 2.261 75 V HA -0.267 -2.658 4.120 -10.852 0.000 0.246 75 V C 2.618 178.634 176.094 -0.131 0.000 1.047 75 V CA 2.241 64.466 62.300 -0.124 0.000 1.015 75 V CB -0.849 30.922 31.823 -0.086 0.000 0.642 75 V HN 0.518 nan 8.190 nan 0.000 0.446 76 R N 0.121 120.577 120.500 -0.073 0.000 2.117 76 R HA -0.153 -2.324 4.340 -10.852 0.000 0.243 76 R C 2.446 178.706 176.300 -0.068 0.000 1.143 76 R CA 1.554 57.617 56.100 -0.061 0.000 0.968 76 R CB -0.895 29.385 30.300 -0.033 0.000 0.863 76 R HN 0.619 nan 8.270 nan 0.000 0.444 77 G N 1.101 109.863 108.800 -0.065 0.000 2.418 77 G HA2 -0.239 -2.790 3.960 -10.852 0.000 0.217 77 G HA3 -0.239 -2.790 3.960 -10.852 0.000 0.217 77 G C 1.438 176.295 174.900 -0.073 0.000 1.158 77 G CA 0.671 45.735 45.100 -0.059 0.000 0.771 77 G HN 0.174 nan 8.290 nan 0.000 0.545 78 I N 0.389 120.891 120.570 -0.114 0.000 2.142 78 I HA -0.142 -2.483 4.170 -10.852 0.000 0.240 78 I C 2.663 178.697 176.117 -0.138 0.000 1.078 78 I CA 0.862 62.071 61.300 -0.150 0.000 1.343 78 I CB -0.200 37.618 38.000 -0.303 0.000 1.046 78 I HN 0.109 nan 8.210 nan 0.000 0.405 79 L N -0.007 121.121 121.223 -0.158 0.000 2.201 79 L HA -0.134 -2.305 4.340 -10.852 0.000 0.212 79 L C 2.423 179.262 176.870 -0.051 0.000 1.105 79 L CA 1.103 55.880 54.840 -0.104 0.000 0.775 79 L CB -0.479 41.521 42.059 -0.097 0.000 0.913 79 L HN 0.196 nan 8.230 nan 0.000 0.440 80 R N -0.619 119.852 120.500 -0.048 0.000 2.276 80 R HA 0.040 -2.131 4.340 -10.852 0.000 0.196 80 R C 0.774 177.062 176.300 -0.021 0.000 0.961 80 R CA -0.083 56.000 56.100 -0.029 0.000 1.024 80 R CB -0.037 30.246 30.300 -0.028 0.000 0.940 80 R HN 0.226 nan 8.270 nan 0.000 0.480 81 N N 0.721 119.407 118.700 -0.023 0.000 2.419 81 N HA 0.091 -1.680 4.740 -10.852 0.000 0.264 81 N C 0.409 175.920 175.510 0.001 0.000 1.031 81 N CA 0.058 53.101 53.050 -0.011 0.000 0.951 81 N CB 1.695 40.175 38.487 -0.012 0.000 1.101 81 N HN 0.031 nan 8.380 nan 0.000 0.488 82 A N 4.898 127.721 122.820 0.005 0.000 1.972 82 A HA -0.122 -2.313 4.320 -10.852 0.000 0.219 82 A C 1.938 179.534 177.584 0.019 0.000 1.169 82 A CA 1.253 53.297 52.037 0.011 0.000 0.635 82 A CB -0.075 18.930 19.000 0.008 0.000 0.810 82 A HN 0.780 nan 8.150 nan 0.000 0.446 83 K N -0.577 119.835 120.400 0.020 0.000 2.116 83 K HA 0.106 -2.085 4.320 -10.852 0.000 0.203 83 K C 1.735 178.359 176.600 0.040 0.000 1.052 83 K CA 1.041 57.345 56.287 0.028 0.000 0.952 83 K CB -0.218 32.299 32.500 0.029 0.000 0.729 83 K HN 0.460 nan 8.250 nan 0.000 0.446 84 L N 0.833 122.079 121.223 0.039 0.000 2.168 84 L HA -0.026 -2.197 4.340 -10.852 0.000 0.203 84 L C 2.594 179.518 176.870 0.090 0.000 1.078 84 L CA 0.669 55.545 54.840 0.059 0.000 0.780 84 L CB -0.328 41.749 42.059 0.031 0.000 0.939 84 L HN 0.122 nan 8.230 nan 0.000 0.451 85 K N 0.853 121.288 120.400 0.059 0.000 2.009 85 K HA -0.171 -2.362 4.320 -10.852 0.000 0.210 85 K C -0.482 176.196 176.600 0.129 0.000 1.049 85 K CA 1.768 58.103 56.287 0.081 0.000 0.929 85 K CB -0.862 31.660 32.500 0.035 0.000 0.714 85 K HN 0.170 nan 8.250 nan 0.000 0.440 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.572 178.928 177.300 0.092 0.000 1.149 86 P CA 1.086 64.234 63.100 0.080 0.000 0.817 86 P CB -0.022 31.709 31.700 0.050 0.000 0.785 87 V N -0.811 119.165 119.914 0.104 0.000 2.307 87 V HA -0.243 -2.633 4.120 -10.852 0.000 0.245 87 V C 2.625 178.808 176.094 0.148 0.000 1.045 87 V CA 1.641 64.006 62.300 0.108 0.000 1.024 87 V CB -1.596 30.286 31.823 0.098 0.000 0.651 87 V HN -0.038 nan 8.190 nan 0.000 0.449 88 Y N 1.576 121.916 120.300 0.066 0.000 2.081 88 Y HA -0.286 -2.253 4.550 -10.861 0.000 0.280 88 Y C 2.351 178.289 175.900 0.062 0.000 1.163 88 Y CA 2.220 60.362 58.100 0.070 0.000 1.135 88 Y CB -0.291 38.199 38.460 0.049 0.000 0.970 88 Y HN 0.290 nan 8.280 nan 0.000 0.498 89 D N -0.937 119.572 120.400 0.182 0.000 2.350 89 D HA -0.115 -1.986 4.640 -10.852 0.000 0.216 89 D C 2.251 178.564 176.300 0.022 0.000 0.968 89 D CA 1.269 55.326 54.000 0.095 0.000 0.894 89 D CB -0.279 40.599 40.800 0.130 0.000 0.909 89 D HN 0.496 nan 8.370 nan 0.000 0.520 90 S N -0.612 115.109 115.700 0.034 0.000 2.496 90 S HA 0.033 -2.008 4.470 -10.852 0.000 0.224 90 S C 1.025 175.655 174.600 0.050 0.000 0.996 90 S CA -0.222 58.003 58.200 0.042 0.000 0.927 90 S CB -0.102 63.132 63.200 0.056 0.000 0.774 90 S HN 0.087 nan 8.310 nan 0.000 0.524 91 L N 3.602 124.821 121.223 -0.006 0.000 2.417 91 L HA 0.267 -1.904 4.340 -10.852 0.000 0.268 91 L C 0.644 177.457 176.870 -0.095 0.000 1.158 91 L CA -0.683 54.145 54.840 -0.020 0.000 0.819 91 L CB 0.370 42.362 42.059 -0.111 0.000 1.112 91 L HN 0.431 nan 8.230 nan 0.000 0.458 92 D N 1.980 122.330 120.400 -0.083 0.000 2.384 92 D HA 0.057 -1.814 4.640 -10.852 0.000 0.244 92 D C 0.842 177.029 176.300 -0.188 0.000 1.251 92 D CA -0.039 53.889 54.000 -0.119 0.000 0.961 92 D CB 1.170 41.892 40.800 -0.130 0.000 1.116 92 D HN 0.572 nan 8.370 nan 0.000 0.484 93 A N 0.793 123.518 122.820 -0.157 0.000 1.865 93 A HA -0.156 -2.347 4.320 -10.852 0.000 0.217 93 A C 2.424 179.871 177.584 -0.228 0.000 1.191 93 A CA 2.055 54.004 52.037 -0.147 0.000 0.623 93 A CB -1.057 17.899 19.000 -0.074 0.000 0.826 93 A HN 0.456 nan 8.150 nan 0.000 0.444 94 V N -0.021 119.692 119.914 -0.336 0.000 2.295 94 V HA -0.265 -2.656 4.120 -10.852 0.000 0.246 94 V C 2.597 178.321 176.094 -0.616 0.000 1.049 94 V CA 2.231 64.160 62.300 -0.617 0.000 1.024 94 V CB -0.891 30.451 31.823 -0.801 0.000 0.648 94 V HN 0.520 nan 8.190 nan 0.000 0.447 95 R N -0.411 119.785 120.500 -0.507 0.000 2.152 95 R HA -0.062 -2.233 4.340 -10.852 0.000 0.232 95 R C 1.461 177.534 176.300 -0.378 0.000 1.117 95 R CA 0.623 56.425 56.100 -0.497 0.000 0.981 95 R CB -0.216 29.869 30.300 -0.359 0.000 0.870 95 R HN 0.515 nan 8.270 nan 0.000 0.451 99 A N 0.761 123.537 122.820 -0.073 0.000 1.877 99 A HA 0.019 -2.172 4.320 -10.852 0.000 0.216 99 A C 1.945 179.635 177.584 0.176 0.000 1.186 99 A CA 1.791 54.009 52.037 0.301 0.000 0.620 99 A CB -0.790 18.459 19.000 0.414 0.000 0.822 99 A HN 0.628 nan 8.150 nan 0.000 0.443 100 I N 0.087 120.738 120.570 0.136 0.000 2.208 100 I HA -0.287 -2.628 4.170 -10.852 0.000 0.245 100 I C 2.534 178.695 176.117 0.072 0.000 1.097 100 I CA 1.478 62.824 61.300 0.075 0.000 1.363 100 I CB -0.478 37.535 38.000 0.021 0.000 1.051 100 I HN 0.434 nan 8.210 nan 0.000 0.413 101 N N 1.141 119.863 118.700 0.037 0.000 2.069 101 N HA -0.271 -2.042 4.740 -10.852 0.000 0.191 101 N C 1.829 177.420 175.510 0.136 0.000 1.031 101 N CA 1.843 54.937 53.050 0.073 0.000 0.852 101 N CB -0.122 38.404 38.487 0.066 0.000 1.018 101 N HN 0.419 nan 8.380 nan 0.000 0.423 102 E N -0.140 120.099 120.200 0.065 0.000 2.077 102 E HA -0.106 -2.267 4.350 -10.852 0.000 0.193 102 E C 1.960 178.430 176.600 -0.216 0.000 0.989 102 E CA 0.941 57.215 56.400 -0.210 0.000 0.800 102 E CB 0.165 29.717 29.700 -0.246 0.000 0.746 102 E HN 0.142 nan 8.360 nan 0.000 0.452 103 V N 0.769 120.649 119.914 -0.056 0.000 2.427 103 V HA -0.214 -2.605 4.120 -10.852 0.000 0.248 103 V C 2.017 178.123 176.094 0.020 0.000 1.051 103 V CA 1.716 63.990 62.300 -0.042 0.000 1.048 103 V CB -0.591 31.225 31.823 -0.011 0.000 0.666 103 V HN 0.342 nan 8.190 nan 0.000 0.456 104 F N 0.988 120.912 119.950 -0.044 0.000 2.095 104 F HA -0.234 -2.234 4.527 -10.880 0.000 0.298 104 F C 2.540 178.352 175.800 0.021 0.000 1.104 104 F CA 2.025 60.031 58.000 0.010 0.000 1.232 104 F CB -0.195 38.838 39.000 0.055 0.000 0.987 104 F HN 0.171 nan 8.300 nan 0.000 0.475 105 Q N -0.713 119.260 119.800 0.289 0.000 2.049 105 Q HA -0.138 -2.309 4.340 -10.852 0.000 0.198 105 Q C 2.235 178.241 176.000 0.010 0.000 0.971 105 Q CA 1.674 57.601 55.803 0.206 0.000 0.833 105 Q CB -0.136 28.783 28.738 0.301 0.000 0.896 105 Q HN 0.474 nan 8.270 nan 0.000 0.434 106 M N -0.889 118.617 119.600 -0.156 0.000 2.514 106 M HA 0.173 -1.858 4.480 -10.852 0.000 0.258 106 M C 0.321 176.557 176.300 -0.106 0.000 1.159 106 M CA 0.464 55.647 55.300 -0.195 0.000 1.116 106 M CB 1.158 33.486 32.600 -0.452 0.000 1.333 106 M HN 0.281 nan 8.290 nan 0.000 0.487 107 G N 0.098 108.833 108.800 -0.109 0.000 2.705 107 G HA2 -0.172 -2.723 3.960 -10.852 0.000 0.686 107 G HA3 -0.172 -2.723 3.960 -10.852 0.000 0.686 107 G C 0.097 174.955 174.900 -0.070 0.000 1.285 107 G CA -0.549 44.499 45.100 -0.086 0.000 0.800 107 G HN -0.005 nan 8.290 nan 0.000 0.611 108 V N 1.353 121.234 119.914 -0.055 0.000 2.287 108 V HA -0.231 -2.622 4.120 -10.852 0.000 0.248 108 V C 3.150 179.236 176.094 -0.014 0.000 1.053 108 V CA 3.275 65.553 62.300 -0.037 0.000 1.027 108 V CB -1.095 30.707 31.823 -0.035 0.000 0.646 108 V HN 1.008 nan 8.190 nan 0.000 0.447 109 T N 0.158 114.706 114.554 -0.011 0.000 2.684 109 T HA -0.139 -2.300 4.350 -10.852 0.000 0.267 109 T C 1.899 176.626 174.700 0.045 0.000 1.036 109 T CA 1.603 63.709 62.100 0.011 0.000 1.148 109 T CB -0.754 68.114 68.868 0.001 0.000 0.863 109 T HN 0.632 nan 8.240 nan 0.000 0.436 110 G N 1.101 109.930 108.800 0.048 0.000 2.459 110 G HA2 -0.190 -2.741 3.960 -10.852 0.000 0.217 110 G HA3 -0.190 -2.741 3.960 -10.852 0.000 0.217 110 G C 1.724 176.754 174.900 0.216 0.000 1.183 110 G CA 0.976 46.149 45.100 0.122 0.000 0.776 110 G HN 0.431 nan 8.290 nan 0.000 0.552 111 V N 1.635 121.587 119.914 0.063 0.000 2.295 111 V HA -0.129 -2.520 4.120 -10.852 0.000 0.246 111 V C 3.309 179.496 176.094 0.154 0.000 1.049 111 V CA 2.001 64.312 62.300 0.018 0.000 1.024 111 V CB -0.867 30.892 31.823 -0.106 0.000 0.648 111 V HN 0.473 nan 8.190 nan 0.000 0.447 112 A N 0.314 123.194 122.820 0.099 0.000 2.125 112 A HA -0.018 -2.209 4.320 -10.852 0.000 0.219 112 A C 2.244 179.894 177.584 0.109 0.000 1.156 112 A CA 1.516 53.605 52.037 0.086 0.000 0.671 112 A CB -0.808 18.219 19.000 0.045 0.000 0.794 112 A HN 0.561 nan 8.150 nan 0.000 0.459 113 G N -1.671 107.218 108.800 0.148 0.000 2.623 113 G HA2 0.098 -2.453 3.960 -10.852 0.000 0.214 113 G HA3 0.098 -2.453 3.960 -10.852 0.000 0.214 113 G C 0.387 175.292 174.900 0.009 0.000 1.138 113 G CA -0.098 45.038 45.100 0.061 0.000 0.794 113 G HN 0.381 nan 8.290 nan 0.000 0.535 114 F N 2.586 122.535 119.950 -0.002 0.000 2.626 114 F HA 0.185 -1.703 4.527 -10.691 0.000 0.374 114 F C 1.989 177.782 175.800 -0.011 0.000 1.184 114 F CA -0.041 57.958 58.000 -0.001 0.000 1.339 114 F CB -0.457 38.542 39.000 -0.002 0.000 1.730 114 F HN -0.073 nan 8.300 nan 0.000 0.650 115 T N -0.712 113.878 114.554 0.060 0.000 2.684 115 T HA -0.235 -2.396 4.350 -10.852 0.000 0.267 115 T C 1.964 176.684 174.700 0.034 0.000 1.036 115 T CA 1.662 63.785 62.100 0.038 0.000 1.148 115 T CB -0.114 68.756 68.868 0.003 0.000 0.863 115 T HN 0.317 nan 8.240 nan 0.000 0.436 116 N N 0.499 119.214 118.700 0.025 0.000 2.188 116 N HA -0.020 -1.791 4.740 -10.852 0.000 0.184 116 N C 1.828 177.353 175.510 0.026 0.000 1.018 116 N CA 0.476 53.536 53.050 0.016 0.000 0.858 116 N CB -0.547 37.943 38.487 0.003 0.000 0.989 116 N HN 0.160 nan 8.380 nan 0.000 0.426 117 V N 1.040 120.996 119.914 0.070 0.000 2.343 117 V HA -0.183 -2.573 4.120 -10.852 0.000 0.247 117 V C 2.193 178.287 176.094 0.000 0.000 1.051 117 V CA 1.237 63.566 62.300 0.048 0.000 1.036 117 V CB -0.566 31.322 31.823 0.107 0.000 0.654 117 V HN 0.285 nan 8.190 nan 0.000 0.451 118 L N -0.327 120.913 121.223 0.028 0.000 2.042 118 L HA -0.243 -2.414 4.340 -10.852 0.000 0.210 118 L C 2.730 179.599 176.870 -0.002 0.000 1.076 118 L CA 2.146 56.994 54.840 0.014 0.000 0.749 118 L CB -0.647 41.436 42.059 0.040 0.000 0.893 118 L HN 0.282 nan 8.230 nan 0.000 0.432 119 R N 0.203 120.700 120.500 -0.006 0.000 2.073 119 R HA -0.173 -2.344 4.340 -10.852 0.000 0.234 119 R C 2.357 178.622 176.300 -0.058 0.000 1.134 119 R CA 1.593 57.678 56.100 -0.026 0.000 0.952 119 R CB -0.174 30.113 30.300 -0.021 0.000 0.850 119 R HN 0.229 nan 8.270 nan 0.000 0.433 120 M N 0.290 119.854 119.600 -0.060 0.000 2.159 120 M HA -0.164 -2.195 4.480 -10.852 0.000 0.263 120 M C 2.147 178.348 176.300 -0.164 0.000 1.063 120 M CA 1.520 56.759 55.300 -0.102 0.000 1.110 120 M CB -0.108 32.453 32.600 -0.066 0.000 1.374 120 M HN 0.209 nan 8.290 nan 0.000 0.411 121 L N -0.686 120.483 121.223 -0.089 0.000 2.056 121 L HA -0.220 -2.391 4.340 -10.852 0.000 0.207 121 L C 2.600 179.422 176.870 -0.080 0.000 1.078 121 L CA 1.338 56.164 54.840 -0.023 0.000 0.749 121 L CB -0.614 41.484 42.059 0.064 0.000 0.901 121 L HN 0.385 nan 8.230 nan 0.000 0.433 122 Q N -0.190 119.577 119.800 -0.055 0.000 2.226 122 Q HA -0.227 -2.398 4.340 -10.852 0.000 0.204 122 Q C 1.656 177.585 176.000 -0.119 0.000 0.975 122 Q CA 1.276 57.051 55.803 -0.046 0.000 0.866 122 Q CB 0.197 28.925 28.738 -0.017 0.000 0.915 122 Q HN 0.510 nan 8.270 nan 0.000 0.440 123 Q N -0.437 119.253 119.800 -0.184 0.000 2.246 123 Q HA 0.078 -2.093 4.340 -10.852 0.000 0.202 123 Q C -0.643 175.123 176.000 -0.390 0.000 0.883 123 Q CA 0.006 55.679 55.803 -0.217 0.000 0.952 123 Q CB 0.615 29.258 28.738 -0.159 0.000 1.078 123 Q HN 0.125 nan 8.270 nan 0.000 0.493 124 K N 0.191 120.186 120.400 -0.674 0.000 3.129 124 K HA -0.214 -2.405 4.320 -10.852 0.000 0.273 124 K C -0.707 175.049 176.600 -1.407 0.000 1.123 124 K CA 0.492 55.904 56.287 -1.459 0.000 0.800 124 K CB -1.167 30.842 32.500 -0.817 0.000 1.238 124 K HN 0.264 nan 8.250 nan 0.000 0.492 125 R N 0.320 120.327 120.500 -0.822 0.000 3.657 125 R HA 0.078 -2.093 4.340 -10.852 0.000 0.220 125 R C 0.669 176.824 176.300 -0.241 0.000 1.548 125 R CA -0.217 55.623 56.100 -0.433 0.000 1.465 125 R CB -0.210 29.951 30.300 -0.232 0.000 1.330 125 R HN 0.307 nan 8.270 nan 0.000 0.707 126 W N 0.467 121.768 121.300 0.002 0.000 2.363 126 W HA -0.152 -2.008 4.660 -10.860 0.000 0.296 126 W C 1.306 177.831 176.519 0.010 0.000 1.212 126 W CA 0.114 57.468 57.345 0.015 0.000 1.260 126 W CB 0.070 29.547 29.460 0.029 0.000 1.131 126 W HN 0.357 nan 8.180 nan 0.000 0.530 127 D N 0.535 121.057 120.400 0.204 0.000 2.084 127 D HA -0.165 -2.036 4.640 -10.852 0.000 0.194 127 D C 1.788 178.128 176.300 0.067 0.000 0.990 127 D CA 1.593 55.663 54.000 0.116 0.000 0.826 127 D CB -0.607 40.237 40.800 0.074 0.000 0.971 127 D HN 0.248 nan 8.370 nan 0.000 0.453 128 E N 0.635 120.855 120.200 0.033 0.000 2.051 128 E HA -0.128 -2.288 4.350 -10.852 0.000 0.192 128 E C 2.115 178.728 176.600 0.021 0.000 0.991 128 E CA 1.079 57.486 56.400 0.012 0.000 0.799 128 E CB -0.120 29.573 29.700 -0.013 0.000 0.748 128 E HN 0.198 nan 8.360 nan 0.000 0.449 129 A N 1.577 124.415 122.820 0.031 0.000 1.892 129 A HA -0.245 -2.436 4.320 -10.852 0.000 0.218 129 A C 2.425 180.027 177.584 0.029 0.000 1.188 129 A CA 2.078 54.130 52.037 0.024 0.000 0.631 129 A CB -0.929 18.092 19.000 0.035 0.000 0.822 129 A HN 0.319 nan 8.150 nan 0.000 0.447 130 A N -0.760 122.101 122.820 0.069 0.000 1.908 130 A HA -0.020 -2.211 4.320 -10.852 0.000 0.218 130 A C 2.247 179.824 177.584 -0.012 0.000 1.181 130 A CA 1.923 53.993 52.037 0.055 0.000 0.627 130 A CB -0.969 18.080 19.000 0.083 0.000 0.818 130 A HN 0.461 nan 8.150 nan 0.000 0.445 131 V N 0.873 120.783 119.914 -0.007 0.000 2.358 131 V HA -0.266 -2.657 4.120 -10.852 0.000 0.246 131 V C 2.214 178.294 176.094 -0.023 0.000 1.047 131 V CA 2.109 64.390 62.300 -0.032 0.000 1.035 131 V CB -0.975 30.841 31.823 -0.012 0.000 0.658 131 V HN 0.604 nan 8.190 nan 0.000 0.452 132 N N -0.061 118.649 118.700 0.016 0.000 2.216 132 N HA -0.048 -1.819 4.740 -10.852 0.000 0.183 132 N C 1.886 177.469 175.510 0.121 0.000 1.017 132 N CA 1.085 54.172 53.050 0.062 0.000 0.861 132 N CB -0.071 38.460 38.487 0.074 0.000 0.986 132 N HN 0.380 nan 8.380 nan 0.000 0.428 133 L N 0.963 122.241 121.223 0.091 0.000 2.141 133 L HA -0.086 -2.257 4.340 -10.852 0.000 0.209 133 L C 2.483 179.361 176.870 0.012 0.000 1.094 133 L CA 0.537 55.451 54.840 0.123 0.000 0.763 133 L CB -0.335 41.782 42.059 0.096 0.000 0.908 133 L HN 0.149 nan 8.230 nan 0.000 0.437 134 A N 0.770 123.475 122.820 -0.191 0.000 2.015 134 A HA -0.192 -2.383 4.320 -10.852 0.000 0.219 134 A C 2.110 179.522 177.584 -0.286 0.000 1.163 134 A CA 1.591 53.271 52.037 -0.595 0.000 0.646 134 A CB -0.334 18.340 19.000 -0.544 0.000 0.806 134 A HN 0.529 nan 8.150 nan 0.000 0.448 135 K N 0.684 121.060 120.400 -0.039 0.000 2.417 135 K HA 0.120 -2.071 4.320 -10.852 0.000 0.196 135 K C 0.460 177.157 176.600 0.161 0.000 1.023 135 K CA 0.473 56.797 56.287 0.061 0.000 1.122 135 K CB -0.133 32.391 32.500 0.040 0.000 0.850 135 K HN 0.388 nan 8.250 nan 0.000 0.521 136 S N 0.913 116.773 115.700 0.267 0.000 2.589 136 S HA 0.069 -1.972 4.470 -10.852 0.000 0.265 136 S C 1.076 175.888 174.600 0.353 0.000 1.342 136 S CA -0.518 57.938 58.200 0.428 0.000 1.005 136 S CB 1.662 65.287 63.200 0.708 0.000 0.909 136 S HN 0.474 nan 8.310 nan 0.000 0.555 137 R N 0.498 121.212 120.500 0.358 0.000 2.092 137 R HA -0.067 -2.238 4.340 -10.852 0.000 0.231 137 R C 1.922 178.416 176.300 0.323 0.000 1.119 137 R CA 1.731 57.994 56.100 0.271 0.000 0.970 137 R CB -1.250 29.180 30.300 0.217 0.000 0.864 137 R HN 0.830 nan 8.270 nan 0.000 0.440 138 W N 0.531 121.965 121.300 0.224 0.000 2.317 138 W HA -0.295 4.383 4.660 0.030 0.000 0.318 138 W C 1.865 178.471 176.519 0.145 0.000 1.227 138 W CA 2.071 59.513 57.345 0.161 0.000 1.269 138 W CB -1.167 28.373 29.460 0.133 0.000 1.155 138 W HN 0.259 nan 8.180 nan 0.000 0.484 139 Y N 1.614 121.855 120.300 -0.098 0.000 2.163 139 Y HA -0.218 -2.210 4.550 -10.903 0.000 0.288 139 Y C 2.294 178.094 175.900 -0.167 0.000 1.136 139 Y CA 2.574 60.473 58.100 -0.335 0.000 1.147 139 Y CB -0.937 37.400 38.460 -0.205 0.000 0.987 139 Y HN -0.120 nan 8.280 nan 0.000 0.509 140 N N 0.001 118.752 118.700 0.086 0.000 2.289 140 N HA -0.155 -1.926 4.740 -10.852 0.000 0.184 140 N C 1.511 176.980 175.510 -0.068 0.000 1.016 140 N CA 1.505 54.572 53.050 0.027 0.000 0.872 140 N CB -0.171 38.380 38.487 0.106 0.000 0.973 140 N HN 0.574 nan 8.380 nan 0.000 0.433 141 Q N -1.409 118.357 119.800 -0.057 0.000 2.349 141 Q HA 0.195 -1.976 4.340 -10.852 0.000 0.209 141 Q C 0.112 176.048 176.000 -0.106 0.000 0.920 141 Q CA 0.527 56.296 55.803 -0.056 0.000 0.901 141 Q CB 0.683 29.422 28.738 0.001 0.000 1.021 141 Q HN 0.298 nan 8.270 nan 0.000 0.519 142 c N 1.781 120.272 118.600 -0.181 0.000 2.641 142 c HA 0.294 -1.647 4.570 -10.852 0.000 0.294 142 c C -1.664 172.182 174.090 -0.407 0.000 1.496 142 c CA -1.134 55.071 56.329 -0.207 0.000 1.672 142 c CB -0.412 42.044 42.510 -0.089 0.000 2.763 142 c HN 0.277 nan 8.230 nan 0.000 0.545 143 P HA -0.097 nan 4.420 nan 0.000 0.219 143 P C 1.112 178.131 177.300 -0.470 0.000 1.150 143 P CA 1.565 64.220 63.100 -0.741 0.000 0.814 143 P CB 0.195 31.543 31.700 -0.587 0.000 0.787 144 D N -0.920 119.319 120.400 -0.269 0.000 2.194 144 D HA -0.043 -1.914 4.640 -10.852 0.000 0.204 144 D C 2.013 178.245 176.300 -0.113 0.000 0.964 144 D CA 0.790 54.694 54.000 -0.160 0.000 0.846 144 D CB -0.101 40.638 40.800 -0.101 0.000 0.962 144 D HN 0.044 nan 8.370 nan 0.000 0.490 145 R N 0.638 121.079 120.500 -0.098 0.000 2.153 145 R HA 0.086 -2.085 4.340 -10.852 0.000 0.218 145 R C 1.906 178.204 176.300 -0.003 0.000 1.072 145 R CA 0.891 57.002 56.100 0.018 0.000 0.990 145 R CB -0.044 30.325 30.300 0.115 0.000 0.889 145 R HN 0.071 nan 8.270 nan 0.000 0.452 146 A N 0.616 123.259 122.820 -0.294 0.000 2.063 146 A HA -0.023 -2.214 4.320 -10.852 0.000 0.211 146 A C 1.688 179.141 177.584 -0.218 0.000 1.177 146 A CA 0.621 52.306 52.037 -0.586 0.000 0.759 146 A CB -0.118 18.046 19.000 -1.393 0.000 0.857 146 A HN 0.337 nan 8.150 nan 0.000 0.468 147 K N 0.271 120.592 120.400 -0.133 0.000 2.044 147 K HA -0.161 -2.352 4.320 -10.852 0.000 0.210 147 K C 1.858 178.475 176.600 0.029 0.000 1.049 147 K CA 1.684 58.000 56.287 0.049 0.000 0.927 147 K CB -0.367 32.122 32.500 -0.017 0.000 0.713 147 K HN 0.318 nan 8.250 nan 0.000 0.443 148 R N 0.846 121.319 120.500 -0.046 0.000 2.148 148 R HA -0.006 -2.177 4.340 -10.852 0.000 0.223 148 R C 2.301 178.649 176.300 0.080 0.000 1.088 148 R CA 1.020 57.046 56.100 -0.123 0.000 0.985 148 R CB -0.263 29.721 30.300 -0.526 0.000 0.880 148 R HN 0.077 nan 8.270 nan 0.000 0.451 149 V N 1.345 121.370 119.914 0.185 0.000 2.323 149 V HA -0.212 -2.603 4.120 -10.852 0.000 0.244 149 V C 2.287 178.527 176.094 0.244 0.000 1.041 149 V CA 1.372 63.825 62.300 0.254 0.000 1.025 149 V CB -0.367 31.734 31.823 0.463 0.000 0.656 149 V HN 0.193 nan 8.190 nan 0.000 0.451 150 I N 0.585 121.314 120.570 0.266 0.000 2.163 150 I HA -0.238 -2.579 4.170 -10.852 0.000 0.243 150 I C 2.534 178.758 176.117 0.178 0.000 1.085 150 I CA 2.036 63.496 61.300 0.267 0.000 1.347 150 I CB -1.999 36.060 38.000 0.097 0.000 1.044 150 I HN 0.320 nan 8.210 nan 0.000 0.408 151 T N 0.758 115.367 114.554 0.092 0.000 2.788 151 T HA -0.132 -2.293 4.350 -10.852 0.000 0.268 151 T C 1.918 176.622 174.700 0.007 0.000 1.044 151 T CA 1.953 64.077 62.100 0.040 0.000 1.139 151 T CB -0.325 68.548 68.868 0.009 0.000 0.867 151 T HN 0.386 nan 8.240 nan 0.000 0.454 152 T N 1.565 116.110 114.554 -0.016 0.000 2.777 152 T HA -0.009 -2.170 4.350 -10.852 0.000 0.266 152 T C 1.548 176.098 174.700 -0.249 0.000 1.040 152 T CA 0.872 62.875 62.100 -0.161 0.000 1.141 152 T CB -0.453 68.293 68.868 -0.202 0.000 0.868 152 T HN 0.256 nan 8.240 nan 0.000 0.444 153 F N 1.427 121.315 119.950 -0.102 0.000 2.171 153 F HA 0.036 -1.984 4.527 -10.911 0.000 0.300 153 F C 2.558 178.248 175.800 -0.184 0.000 1.090 153 F CA 0.749 58.666 58.000 -0.138 0.000 1.293 153 F CB -0.354 38.655 39.000 0.015 0.000 1.013 153 F HN -0.011 nan 8.300 nan 0.000 0.486 154 R N -0.115 120.453 120.500 0.114 0.000 2.066 154 R HA -0.146 -2.317 4.340 -10.852 0.000 0.232 154 R C 2.171 178.414 176.300 -0.095 0.000 1.131 154 R CA 2.101 58.244 56.100 0.071 0.000 0.955 154 R CB -0.419 29.931 30.300 0.084 0.000 0.851 154 R HN 0.413 nan 8.270 nan 0.000 0.432 155 T N -4.309 110.155 114.554 -0.149 0.000 3.040 155 T HA 0.166 -1.995 4.350 -10.852 0.000 0.252 155 T C 1.336 175.865 174.700 -0.284 0.000 1.064 155 T CA 0.575 62.575 62.100 -0.167 0.000 1.110 155 T CB 0.452 69.261 68.868 -0.098 0.000 0.921 155 T HN 0.394 nan 8.240 nan 0.000 0.480 156 G N 2.104 110.669 108.800 -0.391 0.000 2.203 156 G HA2 -0.241 -2.791 3.960 -10.852 0.000 0.263 156 G HA3 -0.241 -2.791 3.960 -10.852 0.000 0.263 156 G C 0.249 174.924 174.900 -0.375 0.000 1.012 156 G CA 0.875 45.702 45.100 -0.455 0.000 0.749 156 G HN 1.217 nan 8.290 nan 0.000 0.512 157 T N -4.722 109.655 114.554 -0.296 0.000 2.940 157 T HA 0.566 -1.595 4.350 -10.852 0.000 0.288 157 T C 0.583 175.156 174.700 -0.212 0.000 1.045 157 T CA -0.541 61.429 62.100 -0.217 0.000 1.018 157 T CB 1.437 70.265 68.868 -0.066 0.000 1.151 157 T HN 0.246 nan 8.240 nan 0.000 0.529 158 W N 0.104 121.397 121.300 -0.012 0.000 3.388 158 W HA 0.211 -1.642 4.660 -10.856 0.000 0.324 158 W C 0.960 177.534 176.519 0.092 0.000 1.250 158 W CA -0.550 56.821 57.345 0.043 0.000 1.809 158 W CB 0.160 29.627 29.460 0.011 0.000 1.083 158 W HN 0.746 nan 8.180 nan 0.000 0.685 159 D N 0.480 121.018 120.400 0.229 0.000 2.182 159 D HA -0.178 -2.048 4.640 -10.852 0.000 0.201 159 D C 2.216 178.583 176.300 0.111 0.000 0.986 159 D CA 1.451 55.537 54.000 0.144 0.000 0.847 159 D CB -0.423 40.419 40.800 0.069 0.000 0.942 159 D HN 0.171 nan 8.370 nan 0.000 0.467 160 A N -0.460 122.421 122.820 0.103 0.000 2.121 160 A HA -0.146 -2.336 4.320 -10.852 0.000 0.218 160 A C 1.252 178.708 177.584 -0.213 0.000 1.154 160 A CA 0.829 52.828 52.037 -0.064 0.000 0.679 160 A CB -0.539 18.381 19.000 -0.133 0.000 0.795 160 A HN 0.273 nan 8.150 nan 0.000 0.458 161 Y N -0.298 120.076 120.300 0.123 0.000 2.458 161 Y HA 0.172 -1.799 4.550 -10.868 0.000 0.256 161 Y C 1.304 177.227 175.900 0.038 0.000 1.159 161 Y CA -0.212 57.941 58.100 0.088 0.000 1.261 161 Y CB 0.281 38.816 38.460 0.124 0.000 1.119 161 Y HN 0.145 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.487 120.400 0.145 0.000 2.780 162 K HA 0.000 -2.191 4.320 -10.852 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.550 32.500 0.083 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543