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 3izr_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKRNPRVTSS RRKCRKAHFT APSSVRRVLM SAALSTELRH KYNVRSIPIR DATA SEQUENCE KDDEVQVVRG SYKGREGKVV QVYRRRWVIH VERITREKVN GSTVNVGIHP DATA SEQUENCE SKVVVTKLKL DKDRKAILDR KASGRAADKA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 2.214 122.616 120.400 0.004 0.000 2.220 2 K HA 0.455 4.775 4.320 0.000 0.000 0.283 2 K C -0.469 176.134 176.600 0.004 0.000 1.098 2 K CA 0.133 56.422 56.287 0.003 0.000 0.928 2 K CB 0.266 32.767 32.500 0.001 0.000 1.214 2 K HN 0.529 nan 8.250 nan 0.000 0.442 3 R N 2.617 123.119 120.500 0.005 0.000 3.286 3 R HA -0.256 4.085 4.340 0.000 0.000 0.524 3 R C -1.043 175.261 176.300 0.005 0.000 0.855 3 R CA 0.878 56.981 56.100 0.004 0.000 1.580 3 R CB -0.319 29.983 30.300 0.003 0.000 2.083 3 R HN 1.163 nan 8.270 nan 0.000 0.541 4 N N 0.402 119.105 118.700 0.005 0.000 4.249 4 N HA -0.089 4.651 4.740 0.000 0.000 0.328 4 N C -2.810 172.704 175.510 0.006 0.000 2.186 4 N CA 0.182 53.235 53.050 0.006 0.000 2.868 4 N CB -0.025 38.465 38.487 0.006 0.000 0.335 4 N HN 0.423 nan 8.380 nan 0.000 0.668 5 P HA 0.258 nan 4.420 nan 0.000 0.274 5 P C -0.658 176.646 177.300 0.008 0.000 1.291 5 P CA 0.407 63.511 63.100 0.006 0.000 0.815 5 P CB 0.023 31.726 31.700 0.005 0.000 0.897 6 R N 0.804 121.310 120.500 0.009 0.000 2.762 6 R HA 0.615 4.955 4.340 0.000 0.000 0.271 6 R C -1.470 174.838 176.300 0.013 0.000 1.038 6 R CA -1.179 54.928 56.100 0.011 0.000 0.906 6 R CB 0.405 30.713 30.300 0.014 0.000 1.259 6 R HN -0.022 nan 8.270 nan 0.000 0.457 7 V N 1.181 121.104 119.914 0.015 0.000 2.385 7 V HA 0.522 4.642 4.120 0.000 0.000 0.269 7 V C -0.167 175.941 176.094 0.024 0.000 1.043 7 V CA 0.443 62.753 62.300 0.017 0.000 0.906 7 V CB 0.766 32.598 31.823 0.014 0.000 0.995 7 V HN 0.889 nan 8.190 nan 0.000 0.467 8 T N 3.260 117.830 114.554 0.026 0.000 2.910 8 T HA -0.049 4.301 4.350 0.000 0.000 0.397 8 T C 0.037 174.757 174.700 0.034 0.000 1.591 8 T CA 0.252 62.374 62.100 0.036 0.000 1.026 8 T CB -0.001 68.898 68.868 0.053 0.000 1.834 8 T HN 0.739 nan 8.240 nan 0.000 0.479 9 S N 0.969 116.691 115.700 0.036 0.000 3.385 9 S HA 0.862 5.332 4.470 0.000 0.000 0.176 9 S C -0.247 174.376 174.600 0.038 0.000 0.851 9 S CA 0.800 59.017 58.200 0.029 0.000 1.039 9 S CB 0.909 64.121 63.200 0.020 0.000 1.241 9 S HN 1.843 nan 8.310 nan 0.000 0.859 10 S N 0.212 115.934 115.700 0.037 0.000 2.654 10 S HA 0.113 4.583 4.470 0.000 0.000 0.319 10 S C -0.106 174.520 174.600 0.043 0.000 0.523 10 S CA -0.459 57.762 58.200 0.036 0.000 0.618 10 S CB -0.374 62.848 63.200 0.038 0.000 0.948 10 S HN 0.423 nan 8.310 nan 0.000 0.604 11 R N 2.391 122.910 120.500 0.032 0.000 2.152 11 R HA -0.007 4.333 4.340 0.000 0.000 0.232 11 R C 2.167 178.493 176.300 0.043 0.000 1.117 11 R CA 1.259 57.379 56.100 0.033 0.000 0.981 11 R CB -0.053 30.260 30.300 0.021 0.000 0.870 11 R HN 0.606 nan 8.270 nan 0.000 0.451 12 R N -0.029 120.496 120.500 0.041 0.000 2.057 12 R HA -0.039 4.301 4.340 0.000 0.000 0.224 12 R C 2.198 178.532 176.300 0.056 0.000 1.136 12 R CA 1.109 57.235 56.100 0.044 0.000 0.968 12 R CB -0.017 30.303 30.300 0.033 0.000 0.863 12 R HN 0.011 nan 8.270 nan 0.000 0.433 13 K N -0.157 120.274 120.400 0.053 0.000 2.062 13 K HA -0.081 4.240 4.320 0.000 0.000 0.205 13 K C 2.087 178.739 176.600 0.086 0.000 1.051 13 K CA 1.221 57.541 56.287 0.055 0.000 0.941 13 K CB 0.007 32.530 32.500 0.039 0.000 0.719 13 K HN 0.200 nan 8.250 nan 0.000 0.440 14 C N 0.129 119.501 119.300 0.120 0.000 2.425 14 C HA -0.031 4.429 4.460 0.000 0.000 0.277 14 C C 2.593 177.759 174.990 0.294 0.000 1.280 14 C CA 0.556 59.713 59.018 0.231 0.000 1.744 14 C CB -0.697 27.159 27.740 0.192 0.000 1.989 14 C HN 0.470 nan 8.230 nan 0.000 0.491 15 R N 1.033 121.638 120.500 0.175 0.000 2.092 15 R HA -0.126 4.214 4.340 0.000 0.000 0.231 15 R C 2.215 178.647 176.300 0.220 0.000 1.119 15 R CA 1.413 57.616 56.100 0.172 0.000 0.970 15 R CB -0.152 30.211 30.300 0.105 0.000 0.864 15 R HN 0.329 nan 8.270 nan 0.000 0.440 16 K N 0.432 120.926 120.400 0.156 0.000 2.057 16 K HA -0.022 4.298 4.320 0.000 0.000 0.206 16 K C 1.681 178.336 176.600 0.092 0.000 1.050 16 K CA 1.757 58.117 56.287 0.121 0.000 0.935 16 K CB -0.322 32.217 32.500 0.065 0.000 0.715 16 K HN 0.199 nan 8.250 nan 0.000 0.439 17 A N -0.241 122.608 122.820 0.049 0.000 1.930 17 A HA -0.123 4.197 4.320 0.000 0.000 0.217 17 A C 1.712 179.207 177.584 -0.149 0.000 1.175 17 A CA 1.784 53.766 52.037 -0.092 0.000 0.627 17 A CB -0.793 18.082 19.000 -0.209 0.000 0.815 17 A HN 0.560 nan 8.150 nan 0.000 0.443 18 H N -2.840 116.299 119.070 0.116 0.000 2.525 18 H HA 0.136 4.692 4.556 0.000 0.000 0.275 18 H C 1.593 177.056 175.328 0.224 0.000 0.984 18 H CA 0.879 57.008 56.048 0.135 0.000 1.264 18 H CB -0.085 29.736 29.762 0.099 0.000 1.432 18 H HN 0.475 nan 8.280 nan 0.000 0.549 19 F N 0.788 120.813 119.950 0.125 0.000 2.163 19 F HA -0.090 4.437 4.527 0.000 0.000 0.297 19 F C 2.143 177.991 175.800 0.081 0.000 1.094 19 F CA 1.577 59.636 58.000 0.099 0.000 1.290 19 F CB -0.562 38.480 39.000 0.070 0.000 1.017 19 F HN 0.042 nan 8.300 nan 0.000 0.483 20 T N 0.415 115.017 114.554 0.080 0.000 3.060 20 T HA 0.406 4.756 4.350 0.000 0.000 0.249 20 T C 0.552 175.271 174.700 0.031 0.000 1.079 20 T CA 0.554 62.630 62.100 -0.041 0.000 1.013 20 T CB -0.863 67.930 68.868 -0.124 0.000 0.975 20 T HN 0.446 nan 8.240 nan 0.000 0.518 21 A N 3.750 126.608 122.820 0.063 0.000 1.655 21 A HA -0.072 4.248 4.320 0.000 0.000 0.342 21 A C -1.906 175.712 177.584 0.056 0.000 0.810 21 A CA -0.154 51.917 52.037 0.057 0.000 1.558 21 A CB -0.836 18.245 19.000 0.135 0.000 0.633 21 A HN 0.458 nan 8.150 nan 0.000 0.178 22 P HA -0.048 nan 4.420 nan 0.000 0.269 22 P C 1.171 178.493 177.300 0.036 0.000 1.185 22 P CA 0.628 63.740 63.100 0.020 0.000 0.769 22 P CB 0.468 32.163 31.700 -0.008 0.000 0.809 23 S N 1.311 117.036 115.700 0.043 0.000 2.351 23 S HA -0.147 4.323 4.470 0.000 0.000 0.220 23 S C 2.114 176.743 174.600 0.049 0.000 1.035 23 S CA 1.902 60.140 58.200 0.064 0.000 1.031 23 S CB -0.722 62.513 63.200 0.058 0.000 0.928 23 S HN 0.669 nan 8.310 nan 0.000 0.433 24 S N 0.547 116.259 115.700 0.019 0.000 2.355 24 S HA -0.090 4.380 4.470 0.000 0.000 0.222 24 S C 1.959 176.555 174.600 -0.008 0.000 1.031 24 S CA 1.295 59.494 58.200 -0.001 0.000 0.993 24 S CB -0.526 62.670 63.200 -0.007 0.000 0.859 24 S HN 0.309 nan 8.310 nan 0.000 0.453 25 V N 2.536 122.454 119.914 0.006 0.000 2.357 25 V HA -0.315 3.805 4.120 0.000 0.000 0.257 25 V C 2.510 178.633 176.094 0.047 0.000 1.082 25 V CA 2.387 64.701 62.300 0.024 0.000 1.078 25 V CB -0.977 30.834 31.823 -0.020 0.000 0.663 25 V HN 0.473 nan 8.190 nan 0.000 0.455 26 R N -0.394 120.159 120.500 0.088 0.000 2.092 26 R HA -0.132 4.208 4.340 0.000 0.000 0.231 26 R C 2.540 178.740 176.300 -0.166 0.000 1.119 26 R CA 1.509 57.722 56.100 0.188 0.000 0.970 26 R CB -0.408 30.119 30.300 0.377 0.000 0.864 26 R HN 0.476 nan 8.270 nan 0.000 0.440 27 R N 0.825 121.206 120.500 -0.199 0.000 2.096 27 R HA -0.101 4.239 4.340 0.000 0.000 0.235 27 R C 1.971 178.016 176.300 -0.425 0.000 1.127 27 R CA 1.135 57.018 56.100 -0.362 0.000 0.968 27 R CB -0.112 30.108 30.300 -0.134 0.000 0.861 27 R HN 0.041 nan 8.270 nan 0.000 0.440 28 V N 1.301 121.060 119.914 -0.259 0.000 2.490 28 V HA -0.221 3.899 4.120 0.000 0.000 0.250 28 V C 2.059 177.999 176.094 -0.258 0.000 1.061 28 V CA 1.520 63.705 62.300 -0.192 0.000 1.064 28 V CB -0.297 31.490 31.823 -0.060 0.000 0.670 28 V HN 0.363 nan 8.190 nan 0.000 0.461 29 L N -0.910 120.105 121.223 -0.347 0.000 2.551 29 L HA -0.039 4.301 4.340 0.000 0.000 0.228 29 L C 2.071 178.493 176.870 -0.747 0.000 1.153 29 L CA 1.040 55.696 54.840 -0.308 0.000 0.851 29 L CB -0.379 41.717 42.059 0.061 0.000 0.959 29 L HN 0.370 nan 8.230 nan 0.000 0.451 30 M N -1.237 117.684 119.600 -1.131 0.000 2.431 30 M HA 0.132 4.612 4.480 0.000 0.000 0.237 30 M C 0.586 176.630 176.300 -0.426 0.000 1.130 30 M CA 0.032 54.695 55.300 -1.062 0.000 1.002 30 M CB 0.550 32.377 32.600 -1.289 0.000 1.524 30 M HN -0.013 nan 8.290 nan 0.000 0.482 31 S N 1.336 116.850 115.700 -0.310 0.000 2.499 31 S HA 0.660 5.130 4.470 0.000 0.000 0.275 31 S C -0.392 174.147 174.600 -0.101 0.000 1.257 31 S CA -0.461 57.639 58.200 -0.167 0.000 1.050 31 S CB 0.603 63.727 63.200 -0.126 0.000 0.937 31 S HN 0.449 nan 8.310 nan 0.000 0.490 32 A N 3.668 126.449 122.820 -0.065 0.000 2.365 32 A HA 0.827 5.147 4.320 0.000 0.000 0.318 32 A C 0.002 177.576 177.584 -0.017 0.000 1.091 32 A CA -0.666 51.356 52.037 -0.026 0.000 0.763 32 A CB 1.136 20.129 19.000 -0.011 0.000 1.248 32 A HN 1.082 nan 8.150 nan 0.000 0.442 33 A N 1.989 124.807 122.820 -0.003 0.000 2.511 33 A HA 0.487 4.807 4.320 0.000 0.000 0.242 33 A C 0.322 177.906 177.584 -0.000 0.000 1.069 33 A CA 0.016 52.051 52.037 -0.004 0.000 0.763 33 A CB -0.310 18.692 19.000 0.002 0.000 1.001 33 A HN 0.850 nan 8.150 nan 0.000 0.498 34 L N 2.102 123.322 121.223 -0.005 0.000 2.464 34 L HA 0.213 4.553 4.340 0.000 0.000 0.264 34 L C 1.321 178.193 176.870 0.004 0.000 1.199 34 L CA -0.220 54.622 54.840 0.004 0.000 0.818 34 L CB 0.802 42.864 42.059 0.005 0.000 1.102 34 L HN 0.955 nan 8.230 nan 0.000 0.473 35 S N -0.644 115.066 115.700 0.017 0.000 2.614 35 S HA 0.037 4.507 4.470 0.000 0.000 0.265 35 S C 0.848 175.453 174.600 0.008 0.000 1.303 35 S CA -0.219 57.993 58.200 0.019 0.000 1.000 35 S CB 1.525 64.743 63.200 0.031 0.000 0.935 35 S HN 0.705 nan 8.310 nan 0.000 0.551 36 T N 0.679 115.244 114.554 0.019 0.000 2.821 36 T HA -0.061 4.289 4.350 0.000 0.000 0.267 36 T C 1.335 176.063 174.700 0.047 0.000 1.046 36 T CA 1.750 63.866 62.100 0.027 0.000 1.139 36 T CB -0.642 68.273 68.868 0.079 0.000 0.871 36 T HN 0.751 nan 8.240 nan 0.000 0.454 37 E N 1.299 121.526 120.200 0.045 0.000 2.072 37 E HA 0.022 4.372 4.350 0.000 0.000 0.191 37 E C 2.171 178.756 176.600 -0.025 0.000 0.985 37 E CA 0.910 57.330 56.400 0.033 0.000 0.801 37 E CB -0.442 29.274 29.700 0.026 0.000 0.750 37 E HN 0.484 nan 8.360 nan 0.000 0.452 38 L N 0.337 121.565 121.223 0.009 0.000 2.093 38 L HA -0.063 4.277 4.340 0.000 0.000 0.208 38 L C 2.606 179.455 176.870 -0.035 0.000 1.085 38 L CA 1.133 56.000 54.840 0.045 0.000 0.755 38 L CB -0.460 41.729 42.059 0.216 0.000 0.904 38 L HN 0.057 nan 8.230 nan 0.000 0.435 39 R N -0.504 119.939 120.500 -0.095 0.000 2.127 39 R HA -0.162 4.178 4.340 0.000 0.000 0.238 39 R C 1.811 177.831 176.300 -0.466 0.000 1.134 39 R CA 1.290 57.237 56.100 -0.256 0.000 0.975 39 R CB -0.039 30.083 30.300 -0.296 0.000 0.865 39 R HN 0.464 nan 8.270 nan 0.000 0.447 40 H N -1.137 117.884 119.070 -0.082 0.000 2.652 40 H HA 0.169 4.725 4.556 0.000 0.000 0.274 40 H C 1.017 176.239 175.328 -0.176 0.000 1.021 40 H CA 0.190 56.177 56.048 -0.101 0.000 1.187 40 H CB 0.803 30.522 29.762 -0.070 0.000 1.505 40 H HN 0.195 nan 8.280 nan 0.000 0.530 41 K N 0.143 120.377 120.400 -0.276 0.000 2.141 41 K HA 0.021 4.341 4.320 0.000 0.000 0.202 41 K C 0.630 176.888 176.600 -0.570 0.000 1.045 41 K CA 0.811 56.783 56.287 -0.525 0.000 0.971 41 K CB 0.357 32.300 32.500 -0.927 0.000 0.795 41 K HN 0.123 nan 8.250 nan 0.000 0.459 42 Y N 0.638 120.935 120.300 -0.005 0.000 2.458 42 Y HA 0.242 4.792 4.550 0.000 0.000 0.256 42 Y C -0.326 175.559 175.900 -0.025 0.000 1.159 42 Y CA -0.981 57.109 58.100 -0.015 0.000 1.261 42 Y CB -0.263 38.184 38.460 -0.022 0.000 1.119 42 Y HN -0.008 nan 8.280 nan 0.000 0.524 43 N N 0.705 119.400 118.700 -0.007 0.000 2.696 43 N HA -0.129 4.611 4.740 0.000 0.000 0.256 43 N C -0.919 174.584 175.510 -0.012 0.000 1.031 43 N CA 1.103 54.142 53.050 -0.018 0.000 0.730 43 N CB -1.426 37.069 38.487 0.013 0.000 0.894 43 N HN 0.339 nan 8.380 nan 0.000 0.544 44 V N -4.059 115.835 119.914 -0.034 0.000 3.178 44 V HA 0.535 4.655 4.120 0.000 0.000 0.302 44 V C 0.928 176.991 176.094 -0.052 0.000 1.262 44 V CA -1.064 61.221 62.300 -0.025 0.000 1.030 44 V CB 2.324 34.151 31.823 0.007 0.000 1.074 44 V HN 0.084 nan 8.190 nan 0.000 0.438 45 R N 0.525 121.000 120.500 -0.041 0.000 2.254 45 R HA 0.469 4.809 4.340 0.000 0.000 0.195 45 R C 0.601 176.883 176.300 -0.030 0.000 0.957 45 R CA 0.953 57.027 56.100 -0.044 0.000 1.024 45 R CB 0.632 30.913 30.300 -0.033 0.000 0.952 45 R HN 0.838 nan 8.270 nan 0.000 0.484 46 S N -0.079 115.606 115.700 -0.024 0.000 2.552 46 S HA 0.533 5.003 4.470 0.000 0.000 0.272 46 S C -1.615 172.966 174.600 -0.031 0.000 1.150 46 S CA -0.883 57.302 58.200 -0.025 0.000 0.849 46 S CB 1.274 64.457 63.200 -0.028 0.000 1.113 46 S HN 0.222 nan 8.310 nan 0.000 0.458 47 I N 0.931 121.478 120.570 -0.039 0.000 2.894 47 I HA 0.772 4.942 4.170 0.000 0.000 0.302 47 I C -2.933 173.137 176.117 -0.078 0.000 1.188 47 I CA -2.475 58.791 61.300 -0.055 0.000 1.014 47 I CB 2.575 40.544 38.000 -0.052 0.000 1.242 47 I HN 0.371 nan 8.210 nan 0.000 0.430 48 P HA 0.224 nan 4.420 nan 0.000 0.268 48 P C -0.191 177.055 177.300 -0.090 0.000 1.204 48 P CA 0.066 63.088 63.100 -0.130 0.000 0.768 48 P CB 0.493 32.103 31.700 -0.151 0.000 0.842 49 I N 0.043 120.569 120.570 -0.073 0.000 3.932 49 I HA 0.749 4.919 4.170 0.000 0.000 0.256 49 I C 0.475 176.590 176.117 -0.002 0.000 1.408 49 I CA -0.821 60.462 61.300 -0.028 0.000 0.882 49 I CB 0.700 38.697 38.000 -0.005 0.000 1.657 49 I HN 0.216 nan 8.210 nan 0.000 0.733 50 R N -0.680 119.832 120.500 0.021 0.000 3.574 50 R HA 0.389 4.729 4.340 0.000 0.000 0.259 50 R C -0.814 175.497 176.300 0.018 0.000 0.963 50 R CA -0.372 55.734 56.100 0.012 0.000 0.804 50 R CB 0.200 30.492 30.300 -0.014 0.000 1.680 50 R HN 0.700 nan 8.270 nan 0.000 0.407 51 K N -1.182 119.222 120.400 0.007 0.000 2.601 51 K HA 0.232 4.552 4.320 0.000 0.000 0.214 51 K C -0.628 175.974 176.600 0.002 0.000 1.628 51 K CA 0.429 56.721 56.287 0.007 0.000 1.036 51 K CB 0.776 33.278 32.500 0.003 0.000 1.352 51 K HN 0.404 nan 8.250 nan 0.000 0.607 52 D N 1.284 121.682 120.400 -0.003 0.000 2.462 52 D HA 0.102 4.742 4.640 0.000 0.000 0.221 52 D C -0.335 175.963 176.300 -0.004 0.000 1.173 52 D CA 0.039 54.037 54.000 -0.003 0.000 0.831 52 D CB 0.507 41.303 40.800 -0.007 0.000 1.001 52 D HN 0.079 nan 8.370 nan 0.000 0.499 53 D N 0.895 121.293 120.400 -0.003 0.000 2.414 53 D HA 0.292 4.932 4.640 0.000 0.000 0.259 53 D C 0.207 176.511 176.300 0.006 0.000 1.269 53 D CA 0.081 54.080 54.000 -0.002 0.000 1.028 53 D CB 1.133 41.930 40.800 -0.005 0.000 1.093 53 D HN -0.098 nan 8.370 nan 0.000 0.545 54 E N -0.522 119.684 120.200 0.010 0.000 2.343 54 E HA 0.569 4.919 4.350 0.000 0.000 0.278 54 E C -1.991 174.620 176.600 0.019 0.000 0.910 54 E CA -0.692 55.717 56.400 0.015 0.000 0.757 54 E CB 2.267 31.977 29.700 0.017 0.000 1.218 54 E HN 0.085 nan 8.360 nan 0.000 0.435 55 V N 3.723 123.649 119.914 0.021 0.000 2.808 55 V HA 0.313 4.433 4.120 0.000 0.000 0.308 55 V C -1.536 174.577 176.094 0.030 0.000 1.099 55 V CA -0.491 61.823 62.300 0.025 0.000 0.920 55 V CB 2.123 33.960 31.823 0.023 0.000 1.014 55 V HN 0.719 nan 8.190 nan 0.000 0.425 56 Q N 4.629 124.449 119.800 0.034 0.000 2.293 56 Q HA 0.734 5.074 4.340 0.000 0.000 0.261 56 Q C -1.095 174.933 176.000 0.048 0.000 0.960 56 Q CA -0.814 55.013 55.803 0.040 0.000 0.882 56 Q CB 2.179 30.939 28.738 0.037 0.000 1.275 56 Q HN 0.451 nan 8.270 nan 0.000 0.445 57 V N 4.092 124.043 119.914 0.062 0.000 2.439 57 V HA -0.013 4.107 4.120 0.000 0.000 0.271 57 V C 0.869 177.005 176.094 0.070 0.000 1.040 57 V CA -0.040 62.308 62.300 0.080 0.000 1.002 57 V CB 0.843 32.737 31.823 0.119 0.000 1.000 57 V HN 0.850 nan 8.190 nan 0.000 0.477 58 V N 5.268 125.220 119.914 0.063 0.000 2.436 58 V HA -0.007 4.113 4.120 0.000 0.000 0.240 58 V C 2.239 178.364 176.094 0.052 0.000 1.040 58 V CA 0.888 63.219 62.300 0.051 0.000 1.052 58 V CB -0.438 31.411 31.823 0.043 0.000 0.707 58 V HN 0.756 nan 8.190 nan 0.000 0.469 59 R N 0.977 121.513 120.500 0.060 0.000 2.062 59 R HA 0.148 4.488 4.340 0.000 0.000 0.229 59 R C 1.452 177.783 176.300 0.052 0.000 1.128 59 R CA 1.097 57.229 56.100 0.053 0.000 0.960 59 R CB -1.056 29.278 30.300 0.057 0.000 0.855 59 R HN 0.556 nan 8.270 nan 0.000 0.432 60 G N -1.630 107.220 108.800 0.084 0.000 2.510 60 G HA2 0.076 4.036 3.960 0.000 0.000 0.280 60 G HA3 0.076 4.036 3.960 0.000 0.000 0.280 60 G C 0.656 175.559 174.900 0.007 0.000 1.386 60 G CA 0.093 45.237 45.100 0.074 0.000 1.047 60 G HN 0.236 nan 8.290 nan 0.000 0.527 61 S N -1.708 113.926 115.700 -0.109 0.000 2.402 61 S HA -0.096 4.374 4.470 0.000 0.000 0.229 61 S C 1.988 176.400 174.600 -0.314 0.000 1.021 61 S CA 1.349 59.389 58.200 -0.268 0.000 0.974 61 S CB -0.491 62.429 63.200 -0.468 0.000 0.800 61 S HN 0.498 nan 8.310 nan 0.000 0.484 62 Y N 1.699 122.014 120.300 0.025 0.000 2.497 62 Y HA 0.146 4.696 4.550 -0.000 0.000 0.292 62 Y C 1.163 177.078 175.900 0.025 0.000 1.137 62 Y CA 0.446 58.561 58.100 0.026 0.000 1.285 62 Y CB -0.314 38.165 38.460 0.032 0.000 0.991 62 Y HN 0.187 nan 8.280 nan 0.000 0.556 63 K N 0.888 121.360 120.400 0.120 0.000 2.547 63 K HA -0.056 4.264 4.320 0.000 0.000 0.275 63 K C 1.189 177.830 176.600 0.067 0.000 1.001 63 K CA 1.277 57.612 56.287 0.080 0.000 1.111 63 K CB -0.282 32.242 32.500 0.041 0.000 0.832 63 K HN 0.559 nan 8.250 nan 0.000 0.485 64 G N 3.353 112.191 108.800 0.064 0.000 2.232 64 G HA2 -0.206 3.754 3.960 0.000 0.000 0.226 64 G HA3 -0.206 3.754 3.960 0.000 0.000 0.226 64 G C -0.098 174.839 174.900 0.061 0.000 0.996 64 G CA -0.189 44.942 45.100 0.052 0.000 0.626 64 G HN 0.603 nan 8.290 nan 0.000 0.509 65 R N 1.176 121.727 120.500 0.086 0.000 2.531 65 R HA 0.619 4.959 4.340 0.000 0.000 0.273 65 R C -0.047 176.289 176.300 0.061 0.000 1.070 65 R CA 0.037 56.187 56.100 0.083 0.000 1.112 65 R CB 0.718 31.087 30.300 0.115 0.000 1.049 65 R HN 0.561 nan 8.270 nan 0.000 0.508 66 E N -0.474 119.753 120.200 0.046 0.000 2.293 66 E HA 0.656 5.006 4.350 0.000 0.000 0.270 66 E C -0.582 176.035 176.600 0.028 0.000 0.879 66 E CA -0.815 55.606 56.400 0.036 0.000 0.756 66 E CB 2.629 32.348 29.700 0.032 0.000 1.208 66 E HN 0.762 nan 8.360 nan 0.000 0.428 67 G N 1.408 110.222 108.800 0.022 0.000 2.506 67 G HA2 0.291 4.251 3.960 0.000 0.000 0.292 67 G HA3 0.291 4.251 3.960 0.000 0.000 0.292 67 G C -1.419 173.490 174.900 0.015 0.000 1.425 67 G CA -0.880 44.230 45.100 0.016 0.000 0.788 67 G HN 0.243 nan 8.290 nan 0.000 0.490 68 K N -0.244 120.163 120.400 0.012 0.000 2.185 68 K HA 0.511 4.831 4.320 0.000 0.000 0.271 68 K C -0.026 176.582 176.600 0.015 0.000 1.013 68 K CA -0.502 55.793 56.287 0.012 0.000 0.943 68 K CB 1.940 34.445 32.500 0.009 0.000 0.998 68 K HN 0.206 nan 8.250 nan 0.000 0.468 69 V N 3.861 123.785 119.914 0.016 0.000 2.470 69 V HA -0.050 4.070 4.120 0.000 0.000 0.276 69 V C 1.209 177.317 176.094 0.024 0.000 1.040 69 V CA 0.104 62.418 62.300 0.023 0.000 1.008 69 V CB 1.145 32.983 31.823 0.024 0.000 0.990 69 V HN 0.711 nan 8.190 nan 0.000 0.477 70 V N 4.103 124.040 119.914 0.039 0.000 2.346 70 V HA 0.021 4.141 4.120 0.000 0.000 0.244 70 V C 0.668 176.783 176.094 0.036 0.000 1.037 70 V CA 2.042 64.364 62.300 0.037 0.000 1.029 70 V CB 0.348 32.199 31.823 0.047 0.000 0.663 70 V HN 1.030 nan 8.190 nan 0.000 0.454 71 Q N -1.582 118.249 119.800 0.052 0.000 2.647 71 Q HA 0.482 4.822 4.340 0.000 0.000 0.283 71 Q C -2.275 173.713 176.000 -0.019 0.000 0.943 71 Q CA -0.572 55.240 55.803 0.016 0.000 0.813 71 Q CB 2.364 31.119 28.738 0.028 0.000 1.477 71 Q HN 0.064 nan 8.270 nan 0.000 0.393 72 V N 1.952 121.812 119.914 -0.091 0.000 2.760 72 V HA 0.481 4.601 4.120 0.000 0.000 0.309 72 V C -1.609 174.278 176.094 -0.344 0.000 1.077 72 V CA -0.733 61.467 62.300 -0.166 0.000 0.910 72 V CB 1.836 33.673 31.823 0.023 0.000 1.008 72 V HN 0.743 nan 8.190 nan 0.000 0.424 73 Y N 3.701 123.667 120.300 -0.558 0.000 2.328 73 Y HA 0.437 4.987 4.550 0.000 0.000 0.337 73 Y C 1.282 176.519 175.900 -1.106 0.000 0.966 73 Y CA -0.928 56.828 58.100 -0.572 0.000 1.136 73 Y CB 1.639 39.888 38.460 -0.352 0.000 1.170 73 Y HN 0.758 nan 8.280 nan 0.000 0.470 74 R N 3.567 123.618 120.500 -0.749 0.000 2.083 74 R HA -0.159 4.181 4.340 0.000 0.000 0.237 74 R C 1.799 177.915 176.300 -0.307 0.000 1.137 74 R CA 1.947 57.571 56.100 -0.793 0.000 0.951 74 R CB -0.085 30.127 30.300 -0.148 0.000 0.851 74 R HN 0.758 nan 8.270 nan 0.000 0.434 75 R N 0.110 120.578 120.500 -0.054 0.000 2.062 75 R HA -0.076 4.264 4.340 0.000 0.000 0.231 75 R C 0.328 176.590 176.300 -0.063 0.000 1.136 75 R CA 1.192 57.272 56.100 -0.033 0.000 0.948 75 R CB 0.064 30.316 30.300 -0.080 0.000 0.845 75 R HN -0.011 nan 8.270 nan 0.000 0.430 76 R N 0.471 120.885 120.500 -0.144 0.000 2.310 76 R HA 0.031 4.371 4.340 0.000 0.000 0.316 76 R C -1.481 174.732 176.300 -0.145 0.000 1.004 76 R CA -0.614 55.446 56.100 -0.067 0.000 0.900 76 R CB 0.214 30.464 30.300 -0.083 0.000 1.152 76 R HN 0.169 nan 8.270 nan 0.000 0.513 77 W N 7.184 128.534 121.300 0.085 0.000 2.774 77 W HA 0.276 4.936 4.660 -0.000 0.000 0.353 77 W C -1.147 175.350 176.519 -0.036 0.000 1.373 77 W CA 0.253 57.614 57.345 0.027 0.000 1.432 77 W CB 0.100 29.562 29.460 0.004 0.000 1.545 77 W HN 0.313 nan 8.180 nan 0.000 0.531 78 V N 7.679 127.303 119.914 -0.483 0.000 3.188 78 V HA 0.502 4.622 4.120 0.000 0.000 0.305 78 V C 0.016 175.909 176.094 -0.336 0.000 1.232 78 V CA -1.107 61.047 62.300 -0.244 0.000 1.043 78 V CB 2.492 34.200 31.823 -0.192 0.000 1.068 78 V HN 0.263 nan 8.190 nan 0.000 0.439 79 I N -1.073 119.342 120.570 -0.259 0.000 2.828 79 I HA 0.710 4.880 4.170 0.000 0.000 0.302 79 I C -1.195 174.723 176.117 -0.331 0.000 1.101 79 I CA -0.620 60.529 61.300 -0.252 0.000 1.031 79 I CB 2.646 40.620 38.000 -0.044 0.000 1.231 79 I HN 0.561 nan 8.210 nan 0.000 0.427 80 H N 3.717 122.780 119.070 -0.011 0.000 2.466 80 H HA 0.654 5.210 4.556 -0.000 0.000 0.338 80 H C -0.787 174.524 175.328 -0.028 0.000 1.091 80 H CA -0.660 55.373 56.048 -0.025 0.000 1.207 80 H CB 2.593 32.340 29.762 -0.025 0.000 1.466 80 H HN 0.428 nan 8.280 nan 0.000 0.493 81 V N 2.115 122.073 119.914 0.073 0.000 2.667 81 V HA 0.105 4.225 4.120 0.000 0.000 0.308 81 V C 0.554 176.650 176.094 0.003 0.000 1.048 81 V CA -1.002 61.313 62.300 0.025 0.000 0.928 81 V CB 2.363 34.187 31.823 0.002 0.000 1.004 81 V HN 0.725 nan 8.190 nan 0.000 0.444 82 E N 2.737 122.938 120.200 0.002 0.000 2.414 82 E HA 0.180 4.530 4.350 0.000 0.000 0.263 82 E C 0.483 177.070 176.600 -0.022 0.000 1.000 82 E CA 0.152 56.547 56.400 -0.009 0.000 0.914 82 E CB 0.186 29.885 29.700 -0.002 0.000 0.948 82 E HN 0.582 nan 8.360 nan 0.000 0.444 83 R N 1.694 122.176 120.500 -0.031 0.000 3.922 83 R HA -0.221 4.119 4.340 0.000 0.000 0.447 83 R C 0.136 176.390 176.300 -0.076 0.000 1.035 83 R CA 0.995 57.077 56.100 -0.032 0.000 1.289 83 R CB -1.908 28.390 30.300 -0.005 0.000 1.906 83 R HN 0.621 nan 8.270 nan 0.000 0.540 84 I N 2.424 122.912 120.570 -0.136 0.000 2.310 84 I HA 0.191 4.361 4.170 0.000 0.000 0.287 84 I C 0.182 176.098 176.117 -0.335 0.000 1.073 84 I CA -0.007 61.092 61.300 -0.335 0.000 1.216 84 I CB 0.520 38.297 38.000 -0.372 0.000 1.415 84 I HN 0.174 nan 8.210 nan 0.000 0.480 85 T N 3.923 118.306 114.554 -0.284 0.000 2.883 85 T HA 0.601 4.951 4.350 0.000 0.000 0.296 85 T C -0.522 174.162 174.700 -0.027 0.000 1.117 85 T CA -0.993 61.026 62.100 -0.135 0.000 1.006 85 T CB 2.371 71.205 68.868 -0.056 0.000 1.191 85 T HN 0.433 nan 8.240 nan 0.000 0.508 86 R N 0.146 120.671 120.500 0.042 0.000 2.854 86 R HA 0.567 4.907 4.340 0.000 0.000 0.271 86 R C -1.401 174.933 176.300 0.057 0.000 0.994 86 R CA -0.608 55.561 56.100 0.115 0.000 0.945 86 R CB 2.123 32.520 30.300 0.162 0.000 1.194 86 R HN 0.751 nan 8.270 nan 0.000 0.476 87 E N 1.812 122.045 120.200 0.056 0.000 2.191 87 E HA 0.290 4.640 4.350 0.000 0.000 0.278 87 E C -0.369 176.247 176.600 0.027 0.000 0.972 87 E CA -0.551 55.868 56.400 0.032 0.000 0.804 87 E CB 1.370 31.088 29.700 0.030 0.000 1.110 87 E HN 0.147 nan 8.360 nan 0.000 0.394 88 K N 1.688 122.098 120.400 0.016 0.000 2.102 88 K HA 0.173 4.493 4.320 0.000 0.000 0.244 88 K C 0.940 177.547 176.600 0.012 0.000 1.021 88 K CA -0.230 56.065 56.287 0.013 0.000 0.913 88 K CB 1.235 33.738 32.500 0.005 0.000 1.062 88 K HN 0.372 nan 8.250 nan 0.000 0.485 89 V N 2.506 122.426 119.914 0.010 0.000 2.392 89 V HA -0.277 3.843 4.120 0.000 0.000 0.249 89 V C 2.126 178.224 176.094 0.007 0.000 1.059 89 V CA 2.525 64.830 62.300 0.009 0.000 1.051 89 V CB -0.608 31.220 31.823 0.008 0.000 0.658 89 V HN 0.817 nan 8.190 nan 0.000 0.455 90 N N 0.477 119.179 118.700 0.005 0.000 2.223 90 N HA -0.016 4.724 4.740 0.000 0.000 0.185 90 N C 1.520 177.033 175.510 0.004 0.000 1.016 90 N CA 1.961 55.013 53.050 0.003 0.000 0.863 90 N CB -0.246 38.242 38.487 0.001 0.000 0.983 90 N HN 0.687 nan 8.380 nan 0.000 0.429 91 G N -0.770 108.034 108.800 0.005 0.000 2.255 91 G HA2 -0.229 3.731 3.960 0.000 0.000 0.196 91 G HA3 -0.229 3.731 3.960 0.000 0.000 0.196 91 G C -0.040 174.862 174.900 0.004 0.000 0.998 91 G CA 0.286 45.390 45.100 0.006 0.000 0.656 91 G HN 0.676 nan 8.290 nan 0.000 0.490 92 S N 0.281 115.982 115.700 0.001 0.000 2.573 92 S HA 0.517 4.987 4.470 0.000 0.000 0.277 92 S C 0.525 175.123 174.600 -0.004 0.000 1.346 92 S CA 1.319 59.517 58.200 -0.004 0.000 1.034 92 S CB 1.083 64.278 63.200 -0.008 0.000 0.879 92 S HN 1.104 nan 8.310 nan 0.000 0.528 93 T N 3.210 117.759 114.554 -0.009 0.000 2.797 93 T HA 0.626 4.976 4.350 0.000 0.000 0.279 93 T C -1.040 173.643 174.700 -0.028 0.000 0.991 93 T CA -0.625 61.468 62.100 -0.010 0.000 0.979 93 T CB 0.599 69.462 68.868 -0.009 0.000 0.943 93 T HN 0.425 nan 8.240 nan 0.000 0.444 94 V N 6.440 126.334 119.914 -0.033 0.000 2.769 94 V HA 0.475 4.595 4.120 0.000 0.000 0.312 94 V C 0.403 176.447 176.094 -0.083 0.000 1.061 94 V CA -1.322 60.943 62.300 -0.059 0.000 0.931 94 V CB 2.021 33.819 31.823 -0.042 0.000 1.010 94 V HN 1.027 nan 8.190 nan 0.000 0.433 95 N N 1.941 120.552 118.700 -0.149 0.000 2.482 95 N HA 0.401 5.141 4.740 0.000 0.000 0.260 95 N C -0.917 174.561 175.510 -0.053 0.000 1.236 95 N CA -0.647 52.317 53.050 -0.143 0.000 0.938 95 N CB 1.444 39.786 38.487 -0.241 0.000 1.128 95 N HN 0.354 nan 8.380 nan 0.000 0.448 96 V N 0.766 120.665 119.914 -0.026 0.000 2.370 96 V HA 0.352 4.472 4.120 0.000 0.000 0.279 96 V C 1.093 177.263 176.094 0.127 0.000 1.029 96 V CA -0.812 61.505 62.300 0.028 0.000 0.870 96 V CB 0.887 32.677 31.823 -0.056 0.000 0.984 96 V HN 0.843 nan 8.190 nan 0.000 0.451 97 G N 4.203 113.113 108.800 0.182 0.000 2.483 97 G HA2 0.508 4.468 3.960 0.000 0.000 0.248 97 G HA3 0.508 4.468 3.960 0.000 0.000 0.248 97 G C -0.725 174.200 174.900 0.042 0.000 1.248 97 G CA -0.142 45.007 45.100 0.082 0.000 0.838 97 G HN 0.702 nan 8.290 nan 0.000 0.566 98 I N 0.131 120.700 120.570 -0.002 0.000 2.730 98 I HA 0.409 4.579 4.170 0.000 0.000 0.298 98 I C -0.491 175.670 176.117 0.073 0.000 1.089 98 I CA -1.191 60.143 61.300 0.057 0.000 1.041 98 I CB 2.231 40.263 38.000 0.054 0.000 1.235 98 I HN 0.653 nan 8.210 nan 0.000 0.423 99 H N 7.433 126.539 119.070 0.060 0.000 2.562 99 H HA 0.351 4.907 4.556 0.000 0.000 0.352 99 H C -2.078 173.305 175.328 0.091 0.000 1.125 99 H CA -1.099 55.003 56.048 0.090 0.000 1.379 99 H CB 1.501 31.310 29.762 0.077 0.000 1.464 99 H HN 0.281 nan 8.280 nan 0.000 0.563 100 P HA -0.131 nan 4.420 nan 0.000 0.223 100 P C 1.392 178.755 177.300 0.104 0.000 1.151 100 P CA 1.092 64.162 63.100 -0.050 0.000 0.787 100 P CB 0.220 31.837 31.700 -0.138 0.000 0.788 101 S N -0.389 115.532 115.700 0.368 0.000 2.399 101 S HA -0.149 4.321 4.470 0.000 0.000 0.231 101 S C 1.680 176.364 174.600 0.141 0.000 1.022 101 S CA 1.302 59.653 58.200 0.250 0.000 0.983 101 S CB -0.548 62.789 63.200 0.228 0.000 0.803 101 S HN 0.103 nan 8.310 nan 0.000 0.480 102 K N 0.021 120.513 120.400 0.153 0.000 2.211 102 K HA 0.117 4.437 4.320 0.000 0.000 0.203 102 K C 0.637 177.286 176.600 0.080 0.000 1.050 102 K CA 0.438 56.788 56.287 0.104 0.000 0.945 102 K CB 0.015 32.584 32.500 0.116 0.000 0.732 102 K HN 0.234 nan 8.250 nan 0.000 0.451 103 V N 0.578 120.536 119.914 0.074 0.000 2.975 103 V HA 0.352 4.472 4.120 0.000 0.000 0.318 103 V C -0.963 175.155 176.094 0.040 0.000 1.077 103 V CA -0.838 61.495 62.300 0.054 0.000 1.000 103 V CB 2.070 33.922 31.823 0.048 0.000 1.066 103 V HN -0.207 nan 8.190 nan 0.000 0.452 104 V N 3.963 123.897 119.914 0.034 0.000 2.709 104 V HA 0.438 4.558 4.120 0.000 0.000 0.308 104 V C -0.533 175.575 176.094 0.023 0.000 1.062 104 V CA -0.712 61.603 62.300 0.025 0.000 0.901 104 V CB 2.067 33.906 31.823 0.026 0.000 1.003 104 V HN 0.600 nan 8.190 nan 0.000 0.425 105 V N 3.982 123.907 119.914 0.018 0.000 2.408 105 V HA 0.175 4.295 4.120 0.000 0.000 0.267 105 V C 1.234 177.344 176.094 0.027 0.000 1.047 105 V CA 0.256 62.567 62.300 0.018 0.000 0.937 105 V CB 0.945 32.774 31.823 0.009 0.000 0.999 105 V HN 1.069 nan 8.190 nan 0.000 0.472 106 T N 3.465 118.036 114.554 0.029 0.000 2.894 106 T HA 0.036 4.386 4.350 0.000 0.000 0.258 106 T C 0.677 175.402 174.700 0.041 0.000 1.043 106 T CA 0.914 63.035 62.100 0.035 0.000 1.141 106 T CB 0.130 69.016 68.868 0.031 0.000 0.873 106 T HN 0.563 nan 8.240 nan 0.000 0.449 107 K N 0.171 120.590 120.400 0.032 0.000 2.502 107 K HA 0.600 4.920 4.320 0.000 0.000 0.257 107 K C -1.940 174.667 176.600 0.012 0.000 0.938 107 K CA -0.664 55.642 56.287 0.032 0.000 0.819 107 K CB 1.507 34.024 32.500 0.028 0.000 1.333 107 K HN 0.031 nan 8.250 nan 0.000 0.434 108 L N 2.466 123.688 121.223 -0.002 0.000 2.333 108 L HA 0.512 4.852 4.340 0.000 0.000 0.269 108 L C -0.436 176.410 176.870 -0.041 0.000 1.010 108 L CA -1.061 53.754 54.840 -0.041 0.000 0.818 108 L CB 1.949 43.944 42.059 -0.108 0.000 1.306 108 L HN 0.549 nan 8.230 nan 0.000 0.430 109 K N 2.094 122.468 120.400 -0.043 0.000 2.262 109 K HA 0.314 4.634 4.320 0.000 0.000 0.282 109 K C 0.706 177.269 176.600 -0.062 0.000 1.066 109 K CA -0.381 55.882 56.287 -0.039 0.000 0.901 109 K CB 0.962 33.446 32.500 -0.026 0.000 1.089 109 K HN 0.605 nan 8.250 nan 0.000 0.476 110 L N 2.622 123.807 121.223 -0.064 0.000 2.093 110 L HA -0.167 4.173 4.340 0.000 0.000 0.208 110 L C 0.472 177.295 176.870 -0.079 0.000 1.085 110 L CA 0.645 55.429 54.840 -0.093 0.000 0.755 110 L CB -0.659 41.357 42.059 -0.072 0.000 0.904 110 L HN 0.834 nan 8.230 nan 0.000 0.435 111 D N -0.360 120.011 120.400 -0.049 0.000 3.582 111 D HA -0.250 4.390 4.640 0.000 0.000 0.258 111 D C 0.682 176.963 176.300 -0.032 0.000 1.930 111 D CA 1.481 55.458 54.000 -0.038 0.000 1.144 111 D CB -0.356 40.420 40.800 -0.040 0.000 0.858 111 D HN 0.183 nan 8.370 nan 0.000 1.045 112 K N -0.533 119.851 120.400 -0.026 0.000 2.585 112 K HA 0.116 4.436 4.320 0.000 0.000 0.198 112 K C 1.294 177.882 176.600 -0.021 0.000 1.403 112 K CA -0.122 56.153 56.287 -0.020 0.000 1.021 112 K CB 0.523 33.016 32.500 -0.012 0.000 1.558 112 K HN 0.232 nan 8.250 nan 0.000 0.524 113 D N 1.754 122.141 120.400 -0.021 0.000 2.103 113 D HA -0.129 4.511 4.640 0.000 0.000 0.199 113 D C 1.939 178.222 176.300 -0.028 0.000 0.978 113 D CA 1.104 55.092 54.000 -0.020 0.000 0.829 113 D CB 0.101 40.892 40.800 -0.017 0.000 0.981 113 D HN 0.120 nan 8.370 nan 0.000 0.464 114 R N 1.878 122.356 120.500 -0.036 0.000 2.120 114 R HA -0.129 4.211 4.340 0.000 0.000 0.234 114 R C 2.099 178.360 176.300 -0.066 0.000 1.123 114 R CA 1.356 57.426 56.100 -0.049 0.000 0.975 114 R CB -0.101 30.168 30.300 -0.053 0.000 0.866 114 R HN -0.014 nan 8.270 nan 0.000 0.446 115 K N 0.261 120.622 120.400 -0.065 0.000 2.063 115 K HA -0.148 4.172 4.320 0.000 0.000 0.208 115 K C 1.949 178.524 176.600 -0.042 0.000 1.048 115 K CA 1.576 57.821 56.287 -0.069 0.000 0.928 115 K CB -0.243 32.228 32.500 -0.050 0.000 0.713 115 K HN 0.328 nan 8.250 nan 0.000 0.442 116 A N 0.773 123.576 122.820 -0.028 0.000 1.972 116 A HA -0.119 4.201 4.320 0.000 0.000 0.219 116 A C 1.942 179.516 177.584 -0.015 0.000 1.169 116 A CA 1.224 53.253 52.037 -0.014 0.000 0.635 116 A CB -0.368 18.625 19.000 -0.012 0.000 0.810 116 A HN 0.289 nan 8.150 nan 0.000 0.446 117 I N -0.014 120.541 120.570 -0.026 0.000 2.252 117 I HA -0.194 3.976 4.170 0.000 0.000 0.245 117 I C 2.358 178.460 176.117 -0.025 0.000 1.102 117 I CA 1.008 62.292 61.300 -0.026 0.000 1.385 117 I CB -0.445 37.533 38.000 -0.036 0.000 1.064 117 I HN 0.283 nan 8.210 nan 0.000 0.414 118 L N -0.204 120.992 121.223 -0.045 0.000 2.017 118 L HA -0.227 4.113 4.340 0.000 0.000 0.208 118 L C 2.114 179.002 176.870 0.030 0.000 1.073 118 L CA 1.276 56.090 54.840 -0.044 0.000 0.745 118 L CB -0.969 40.980 42.059 -0.182 0.000 0.894 118 L HN 0.221 nan 8.230 nan 0.000 0.432 119 D N 0.093 120.508 120.400 0.025 0.000 2.123 119 D HA -0.216 4.424 4.640 0.000 0.000 0.196 119 D C 2.209 178.527 176.300 0.030 0.000 0.992 119 D CA 1.360 55.385 54.000 0.041 0.000 0.833 119 D CB -0.275 40.542 40.800 0.030 0.000 0.954 119 D HN 0.368 nan 8.370 nan 0.000 0.455 120 R N 1.025 121.533 120.500 0.014 0.000 2.081 120 R HA -0.119 4.221 4.340 0.000 0.000 0.235 120 R C 1.692 178.000 176.300 0.013 0.000 1.131 120 R CA 1.080 57.186 56.100 0.010 0.000 0.960 120 R CB 0.038 30.338 30.300 0.001 0.000 0.856 120 R HN -0.065 nan 8.270 nan 0.000 0.436 121 K N 0.774 121.183 120.400 0.016 0.000 2.097 121 K HA 0.015 4.335 4.320 0.000 0.000 0.205 121 K C 2.140 178.758 176.600 0.030 0.000 1.050 121 K CA 1.327 57.625 56.287 0.018 0.000 0.938 121 K CB -0.468 32.042 32.500 0.016 0.000 0.718 121 K HN 0.335 nan 8.250 nan 0.000 0.442 122 A N 0.930 123.780 122.820 0.049 0.000 1.908 122 A HA -0.200 4.120 4.320 0.000 0.000 0.218 122 A C 2.482 180.084 177.584 0.031 0.000 1.181 122 A CA 2.360 54.427 52.037 0.050 0.000 0.627 122 A CB -0.750 18.294 19.000 0.072 0.000 0.818 122 A HN 0.309 nan 8.150 nan 0.000 0.445 123 S N -0.866 114.850 115.700 0.027 0.000 2.355 123 S HA -0.019 4.451 4.470 0.000 0.000 0.222 123 S C 2.069 176.678 174.600 0.014 0.000 1.031 123 S CA 1.615 59.826 58.200 0.018 0.000 0.993 123 S CB -0.743 62.466 63.200 0.016 0.000 0.859 123 S HN 0.735 nan 8.310 nan 0.000 0.453 124 G N 1.082 109.890 108.800 0.013 0.000 2.491 124 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 124 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 124 G C 1.537 176.442 174.900 0.010 0.000 1.180 124 G CA 1.147 46.252 45.100 0.009 0.000 0.774 124 G HN 0.488 nan 8.290 nan 0.000 0.562 125 R N 0.707 121.214 120.500 0.012 0.000 2.236 125 R HA 0.294 4.634 4.340 0.000 0.000 0.208 125 R C 2.673 178.982 176.300 0.014 0.000 1.036 125 R CA 1.182 57.289 56.100 0.012 0.000 1.001 125 R CB -0.392 29.914 30.300 0.011 0.000 0.896 125 R HN 0.287 nan 8.270 nan 0.000 0.464 126 A N 0.033 122.862 122.820 0.015 0.000 1.930 126 A HA -0.034 4.286 4.320 0.000 0.000 0.217 126 A C 2.263 179.854 177.584 0.011 0.000 1.175 126 A CA 1.490 53.535 52.037 0.015 0.000 0.627 126 A CB -0.778 18.230 19.000 0.014 0.000 0.815 126 A HN 0.401 nan 8.150 nan 0.000 0.443 127 A N 1.146 123.972 122.820 0.009 0.000 1.930 127 A HA -0.154 4.166 4.320 0.000 0.000 0.217 127 A C 1.692 179.280 177.584 0.007 0.000 1.175 127 A CA 1.974 54.015 52.037 0.007 0.000 0.627 127 A CB -0.832 18.172 19.000 0.006 0.000 0.815 127 A HN 0.753 nan 8.150 nan 0.000 0.443 128 D N -0.472 119.933 120.400 0.008 0.000 2.097 128 D HA -0.208 4.433 4.640 0.000 0.000 0.195 128 D C 1.760 178.066 176.300 0.010 0.000 0.989 128 D CA 1.668 55.672 54.000 0.008 0.000 0.827 128 D CB -0.223 40.582 40.800 0.007 0.000 0.966 128 D HN 0.294 nan 8.370 nan 0.000 0.456 129 K N 0.063 120.471 120.400 0.013 0.000 2.097 129 K HA 0.215 4.535 4.320 0.000 0.000 0.205 129 K C 0.588 177.195 176.600 0.011 0.000 1.050 129 K CA 1.168 57.465 56.287 0.016 0.000 0.938 129 K CB 0.007 32.521 32.500 0.024 0.000 0.718 129 K HN 0.364 nan 8.250 nan 0.000 0.442 130 A N 0.000 122.825 122.820 0.009 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 52.040 52.037 0.006 0.000 0.836 130 A CB 0.000 19.003 19.000 0.005 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486