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 1ynd_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.124 176.094 0.050 0.000 1.182 2 V CA 0.000 62.325 62.300 0.042 0.000 1.235 2 V CB 0.000 31.843 31.823 0.034 0.000 1.184 3 N N 4.653 123.392 118.700 0.065 0.000 2.412 3 N HA 0.277 5.017 4.740 -0.000 0.000 0.254 3 N C -2.516 173.023 175.510 0.048 0.000 1.232 3 N CA -0.765 52.326 53.050 0.069 0.000 0.880 3 N CB 0.664 39.210 38.487 0.098 0.000 1.076 3 N HN 0.426 nan 8.380 nan 0.000 0.458 4 P HA 0.120 nan 4.420 nan 0.000 0.272 4 P C -0.849 176.477 177.300 0.044 0.000 1.223 4 P CA -0.080 63.049 63.100 0.048 0.000 0.784 4 P CB 0.792 32.526 31.700 0.058 0.000 0.923 5 T N 1.057 115.648 114.554 0.062 0.000 2.812 5 T HA 0.517 4.867 4.350 -0.000 0.000 0.282 5 T C -0.276 174.502 174.700 0.130 0.000 0.990 5 T CA -0.456 61.688 62.100 0.075 0.000 0.960 5 T CB 0.817 69.720 68.868 0.058 0.000 0.948 5 T HN 0.298 nan 8.240 nan 0.000 0.438 6 V N 1.207 121.223 119.914 0.171 0.000 3.046 6 V HA 0.993 5.113 4.120 -0.000 0.000 0.316 6 V C -1.030 175.219 176.094 0.258 0.000 1.104 6 V CA -1.419 61.001 62.300 0.200 0.000 1.006 6 V CB 1.658 33.585 31.823 0.173 0.000 1.058 6 V HN 0.809 nan 8.190 nan 0.000 0.440 7 F N 0.000 120.041 119.950 0.152 0.000 2.577 7 F HA 0.864 5.391 4.527 0.000 0.000 0.318 7 F C -1.410 174.619 175.800 0.381 0.000 1.065 7 F CA -1.706 56.371 58.000 0.128 0.000 0.929 7 F CB 1.766 40.812 39.000 0.076 0.000 1.237 7 F HN 0.518 nan 8.300 nan 0.000 0.468 8 F N 1.619 121.733 119.950 0.273 0.000 2.507 8 F HA 0.314 4.841 4.527 -0.000 0.000 0.325 8 F C -0.582 175.409 175.800 0.319 0.000 1.116 8 F CA -1.091 57.042 58.000 0.222 0.000 0.930 8 F CB 1.858 41.057 39.000 0.333 0.000 1.146 8 F HN 0.449 nan 8.300 nan 0.000 0.447 9 D N 4.558 125.241 120.400 0.472 0.000 2.317 9 D HA 0.306 4.946 4.640 -0.000 0.000 0.234 9 D C -0.139 176.301 176.300 0.233 0.000 1.112 9 D CA -0.095 54.101 54.000 0.327 0.000 0.840 9 D CB 1.808 42.781 40.800 0.289 0.000 1.078 9 D HN 0.118 nan 8.370 nan 0.000 0.486 10 I N 1.667 122.359 120.570 0.203 0.000 2.385 10 I HA 0.548 4.718 4.170 -0.000 0.000 0.294 10 I C 0.504 176.675 176.117 0.091 0.000 0.988 10 I CA -0.826 60.571 61.300 0.161 0.000 1.265 10 I CB 0.968 39.059 38.000 0.152 0.000 1.388 10 I HN 0.256 nan 8.210 nan 0.000 0.480 11 A N 6.010 128.867 122.820 0.061 0.000 2.454 11 A HA 0.830 5.150 4.320 -0.000 0.000 0.302 11 A C -1.163 176.398 177.584 -0.038 0.000 1.079 11 A CA -0.515 51.533 52.037 0.018 0.000 0.731 11 A CB 1.915 20.931 19.000 0.027 0.000 1.299 11 A HN 0.374 nan 8.150 nan 0.000 0.413 12 V N 1.973 121.839 119.914 -0.079 0.000 2.443 12 V HA 0.383 4.503 4.120 -0.000 0.000 0.293 12 V C -0.657 175.383 176.094 -0.091 0.000 1.021 12 V CA -0.425 61.775 62.300 -0.166 0.000 0.848 12 V CB 1.105 32.726 31.823 -0.337 0.000 0.998 12 V HN 0.973 nan 8.190 nan 0.000 0.424 13 D N 4.369 124.727 120.400 -0.069 0.000 2.701 13 D HA -0.202 4.438 4.640 -0.000 0.000 0.235 13 D C 1.413 177.703 176.300 -0.017 0.000 1.155 13 D CA 1.942 55.922 54.000 -0.033 0.000 0.649 13 D CB -0.975 39.810 40.800 -0.025 0.000 1.050 13 D HN 1.437 nan 8.370 nan 0.000 0.425 14 G N -0.913 107.880 108.800 -0.012 0.000 2.205 14 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 14 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 14 G C 0.036 174.939 174.900 0.006 0.000 0.980 14 G CA 0.409 45.509 45.100 0.000 0.000 0.632 14 G HN 0.405 nan 8.290 nan 0.000 0.533 15 E N 1.574 121.775 120.200 0.001 0.000 2.200 15 E HA 0.404 4.754 4.350 -0.000 0.000 0.283 15 E C -2.459 174.150 176.600 0.015 0.000 1.015 15 E CA -2.037 54.370 56.400 0.011 0.000 0.819 15 E CB 1.260 30.969 29.700 0.015 0.000 1.081 15 E HN 0.177 nan 8.360 nan 0.000 0.397 16 P HA -0.006 nan 4.420 nan 0.000 0.267 16 P C 0.311 177.635 177.300 0.040 0.000 1.205 16 P CA -0.113 63.009 63.100 0.036 0.000 0.765 16 P CB 0.629 32.350 31.700 0.036 0.000 0.828 17 L N 3.239 124.491 121.223 0.048 0.000 2.349 17 L HA 0.542 4.882 4.340 -0.000 0.000 0.200 17 L C 0.889 177.793 176.870 0.056 0.000 1.064 17 L CA 1.797 56.672 54.840 0.057 0.000 0.821 17 L CB -0.548 41.547 42.059 0.059 0.000 1.027 17 L HN 0.636 nan 8.230 nan 0.000 0.476 18 G N -0.764 108.074 108.800 0.064 0.000 2.341 18 G HA2 0.204 4.164 3.960 -0.000 0.000 0.293 18 G HA3 0.204 4.164 3.960 -0.000 0.000 0.293 18 G C -1.577 173.373 174.900 0.084 0.000 1.298 18 G CA -0.611 44.523 45.100 0.057 0.000 0.868 18 G HN 0.222 nan 8.290 nan 0.000 0.540 19 R N -0.458 120.079 120.500 0.061 0.000 2.445 19 R HA 0.720 5.060 4.340 -0.000 0.000 0.308 19 R C -1.059 175.256 176.300 0.025 0.000 0.961 19 R CA -0.542 55.611 56.100 0.089 0.000 0.862 19 R CB 1.796 32.123 30.300 0.045 0.000 1.144 19 R HN 0.458 nan 8.270 nan 0.000 0.447 20 V N 3.560 123.485 119.914 0.018 0.000 2.495 20 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 20 V C -0.388 175.471 176.094 -0.392 0.000 1.031 20 V CA -0.713 61.454 62.300 -0.223 0.000 0.871 20 V CB 1.698 33.343 31.823 -0.297 0.000 0.988 20 V HN 0.975 nan 8.190 nan 0.000 0.432 21 S N 3.801 119.212 115.700 -0.481 0.000 2.532 21 S HA 0.883 5.353 4.470 -0.000 0.000 0.301 21 S C -1.135 173.066 174.600 -0.666 0.000 1.083 21 S CA -0.593 57.364 58.200 -0.404 0.000 1.025 21 S CB 1.568 64.696 63.200 -0.120 0.000 1.056 21 S HN 0.345 nan 8.310 nan 0.000 0.494 22 F N 0.430 120.299 119.950 -0.136 0.000 2.540 22 F HA 0.512 5.039 4.527 0.000 0.000 0.317 22 F C 0.280 175.952 175.800 -0.213 0.000 1.104 22 F CA -0.834 57.029 58.000 -0.229 0.000 0.913 22 F CB 1.772 40.559 39.000 -0.354 0.000 1.170 22 F HN 0.768 nan 8.300 nan 0.000 0.450 23 E N 3.683 123.819 120.200 -0.105 0.000 2.283 23 E HA 0.484 4.834 4.350 -0.000 0.000 0.278 23 E C -1.496 174.833 176.600 -0.452 0.000 1.027 23 E CA -0.461 55.821 56.400 -0.196 0.000 0.843 23 E CB 0.913 30.513 29.700 -0.168 0.000 1.062 23 E HN 0.645 nan 8.360 nan 0.000 0.401 24 L N 5.351 126.392 121.223 -0.303 0.000 2.296 24 L HA 0.330 4.670 4.340 -0.000 0.000 0.286 24 L C -0.284 176.468 176.870 -0.197 0.000 1.023 24 L CA -0.773 53.883 54.840 -0.306 0.000 0.812 24 L CB 0.981 43.023 42.059 -0.028 0.000 1.223 24 L HN 0.679 nan 8.230 nan 0.000 0.421 25 F N 2.185 122.157 119.950 0.036 0.000 2.666 25 F HA 0.128 4.655 4.527 -0.000 0.000 0.362 25 F C 1.626 177.458 175.800 0.054 0.000 1.190 25 F CA -0.481 57.538 58.000 0.031 0.000 1.328 25 F CB 0.227 39.231 39.000 0.007 0.000 1.682 25 F HN 0.711 nan 8.300 nan 0.000 0.623 26 A N 0.593 123.526 122.820 0.187 0.000 2.070 26 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 26 A C 2.181 179.833 177.584 0.113 0.000 1.159 26 A CA 1.736 53.852 52.037 0.131 0.000 0.656 26 A CB -0.403 18.653 19.000 0.093 0.000 0.800 26 A HN 0.627 nan 8.150 nan 0.000 0.453 27 D N -0.537 119.938 120.400 0.124 0.000 2.224 27 D HA -0.126 4.514 4.640 -0.000 0.000 0.205 27 D C 1.429 177.768 176.300 0.065 0.000 0.965 27 D CA 1.060 55.109 54.000 0.081 0.000 0.852 27 D CB -0.147 40.695 40.800 0.071 0.000 0.947 27 D HN 0.317 nan 8.370 nan 0.000 0.494 28 K N 0.154 120.608 120.400 0.090 0.000 2.329 28 K HA 0.136 4.456 4.320 -0.000 0.000 0.198 28 K C 0.786 177.427 176.600 0.069 0.000 1.085 28 K CA 0.498 56.820 56.287 0.058 0.000 0.961 28 K CB 1.525 34.044 32.500 0.030 0.000 0.971 28 K HN 0.208 nan 8.250 nan 0.000 0.502 29 V N 0.489 120.471 119.914 0.113 0.000 2.384 29 V HA 0.250 4.370 4.120 -0.000 0.000 0.257 29 V C -2.195 173.960 176.094 0.101 0.000 0.969 29 V CA -1.441 60.919 62.300 0.100 0.000 0.910 29 V CB 1.230 33.135 31.823 0.137 0.000 1.150 29 V HN -0.140 nan 8.190 nan 0.000 0.481 30 P HA -0.175 nan 4.420 nan 0.000 0.216 30 P C 1.466 178.801 177.300 0.058 0.000 1.150 30 P CA 1.494 64.632 63.100 0.063 0.000 0.837 30 P CB 0.636 32.360 31.700 0.039 0.000 0.786 31 K N -0.520 119.901 120.400 0.035 0.000 2.097 31 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 31 K C 1.996 178.644 176.600 0.080 0.000 1.050 31 K CA 1.645 57.936 56.287 0.008 0.000 0.938 31 K CB -0.346 32.081 32.500 -0.122 0.000 0.718 31 K HN 0.008 nan 8.250 nan 0.000 0.442 32 T N 0.485 115.111 114.554 0.121 0.000 2.812 32 T HA -0.036 4.314 4.350 -0.000 0.000 0.264 32 T C 1.833 176.510 174.700 -0.038 0.000 1.042 32 T CA 1.091 63.258 62.100 0.112 0.000 1.140 32 T CB -0.178 68.728 68.868 0.064 0.000 0.870 32 T HN 0.354 nan 8.240 nan 0.000 0.445 33 A N 1.577 124.430 122.820 0.054 0.000 1.902 33 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 33 A C 2.209 179.856 177.584 0.104 0.000 1.181 33 A CA 1.925 54.032 52.037 0.116 0.000 0.623 33 A CB -0.556 18.529 19.000 0.142 0.000 0.818 33 A HN 0.458 nan 8.150 nan 0.000 0.443 34 E N 0.694 120.936 120.200 0.071 0.000 2.072 34 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 34 E C 1.799 178.376 176.600 -0.038 0.000 0.985 34 E CA 1.673 58.094 56.400 0.034 0.000 0.801 34 E CB -0.450 29.281 29.700 0.053 0.000 0.750 34 E HN 0.620 nan 8.360 nan 0.000 0.452 35 N N -0.738 117.923 118.700 -0.066 0.000 2.043 35 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 35 N C 1.643 177.118 175.510 -0.058 0.000 1.037 35 N CA 1.682 54.617 53.050 -0.191 0.000 0.851 35 N CB -0.556 37.818 38.487 -0.189 0.000 1.027 35 N HN 0.275 nan 8.380 nan 0.000 0.422 36 F N 1.168 121.063 119.950 -0.091 0.000 2.186 36 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 36 F C 2.597 178.416 175.800 0.033 0.000 1.090 36 F CA 1.124 59.144 58.000 0.034 0.000 1.307 36 F CB -0.244 38.781 39.000 0.041 0.000 1.019 36 F HN 0.018 nan 8.300 nan 0.000 0.489 37 R N 0.390 120.975 120.500 0.142 0.000 2.070 37 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 37 R C 2.331 178.568 176.300 -0.105 0.000 1.137 37 R CA 1.519 57.643 56.100 0.041 0.000 0.945 37 R CB -0.754 29.577 30.300 0.051 0.000 0.845 37 R HN 0.359 nan 8.270 nan 0.000 0.430 38 A N 0.969 123.693 122.820 -0.160 0.000 1.933 38 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 38 A C 2.224 179.583 177.584 -0.375 0.000 1.175 38 A CA 1.059 52.942 52.037 -0.256 0.000 0.628 38 A CB -0.423 18.404 19.000 -0.289 0.000 0.814 38 A HN 0.351 nan 8.150 nan 0.000 0.444 39 L N -0.528 120.435 121.223 -0.434 0.000 2.217 39 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 39 L C 2.645 179.169 176.870 -0.575 0.000 1.107 39 L CA 1.148 55.584 54.840 -0.673 0.000 0.783 39 L CB -0.260 41.206 42.059 -0.987 0.000 0.919 39 L HN 0.302 nan 8.230 nan 0.000 0.442 40 S N -0.810 114.688 115.700 -0.336 0.000 2.387 40 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 40 S C 2.077 176.559 174.600 -0.198 0.000 1.026 40 S CA 1.652 59.760 58.200 -0.153 0.000 0.972 40 S CB -0.190 62.955 63.200 -0.092 0.000 0.814 40 S HN 0.621 nan 8.310 nan 0.000 0.477 41 T N -1.362 113.068 114.554 -0.207 0.000 3.014 41 T HA 0.281 4.631 4.350 -0.000 0.000 0.263 41 T C 1.643 176.216 174.700 -0.212 0.000 1.078 41 T CA 1.026 63.020 62.100 -0.176 0.000 1.135 41 T CB -0.410 68.376 68.868 -0.137 0.000 0.895 41 T HN 0.563 nan 8.240 nan 0.000 0.480 42 G N 2.356 110.973 108.800 -0.305 0.000 2.143 42 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 42 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 42 G C 0.642 175.341 174.900 -0.335 0.000 0.991 42 G CA 0.596 45.483 45.100 -0.355 0.000 0.689 42 G HN 0.799 nan 8.290 nan 0.000 0.522 43 E N -0.232 119.786 120.200 -0.303 0.000 2.333 43 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 43 E C 1.668 178.093 176.600 -0.291 0.000 1.007 43 E CA 0.959 57.212 56.400 -0.244 0.000 0.845 43 E CB -0.108 29.477 29.700 -0.191 0.000 0.766 43 E HN 0.350 nan 8.360 nan 0.000 0.507 44 K N -0.002 120.119 120.400 -0.465 0.000 2.404 44 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 44 K C 1.155 177.467 176.600 -0.481 0.000 1.023 44 K CA 0.687 56.660 56.287 -0.523 0.000 1.094 44 K CB 0.988 32.998 32.500 -0.817 0.000 0.841 44 K HN 0.394 nan 8.250 nan 0.000 0.523 45 G N 1.628 110.188 108.800 -0.399 0.000 2.176 45 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 45 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 45 G C -0.030 174.823 174.900 -0.079 0.000 0.986 45 G CA 0.207 45.203 45.100 -0.173 0.000 0.643 45 G HN 0.328 nan 8.290 nan 0.000 0.522 46 F N -2.095 117.714 119.950 -0.235 0.000 2.686 46 F HA 0.871 5.398 4.527 0.000 0.000 0.311 46 F C 0.380 175.793 175.800 -0.646 0.000 1.128 46 F CA -0.639 57.145 58.000 -0.360 0.000 0.946 46 F CB 1.087 39.947 39.000 -0.234 0.000 1.336 46 F HN 1.192 nan 8.300 nan 0.000 0.457 47 G N 0.039 108.320 108.800 -0.866 0.000 2.344 47 G HA2 0.157 4.117 3.960 -0.000 0.000 0.282 47 G HA3 0.157 4.117 3.960 -0.000 0.000 0.282 47 G C -1.277 173.045 174.900 -0.964 0.000 1.281 47 G CA -0.528 43.880 45.100 -1.154 0.000 0.877 47 G HN 0.645 nan 8.290 nan 0.000 0.494 48 Y N 0.709 120.726 120.300 -0.471 0.000 2.439 48 Y HA 0.189 4.739 4.550 -0.000 0.000 0.292 48 Y C 2.015 177.768 175.900 -0.244 0.000 1.130 48 Y CA 0.924 58.854 58.100 -0.283 0.000 1.254 48 Y CB 0.009 38.255 38.460 -0.357 0.000 1.000 48 Y HN 0.337 nan 8.280 nan 0.000 0.554 49 K N 0.420 120.753 120.400 -0.110 0.000 2.491 49 K HA 0.124 4.444 4.320 -0.000 0.000 0.279 49 K C 1.162 177.758 176.600 -0.007 0.000 1.026 49 K CA 1.090 57.329 56.287 -0.080 0.000 1.070 49 K CB -0.216 32.233 32.500 -0.086 0.000 0.887 49 K HN 0.548 nan 8.250 nan 0.000 0.481 50 G N 2.281 111.090 108.800 0.016 0.000 2.199 50 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 50 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 50 G C 0.066 175.057 174.900 0.151 0.000 0.982 50 G CA 0.427 45.566 45.100 0.066 0.000 0.632 50 G HN 0.826 nan 8.290 nan 0.000 0.529 51 S N -0.360 115.440 115.700 0.166 0.000 2.645 51 S HA 0.722 5.192 4.470 -0.000 0.000 0.266 51 S C 0.766 175.432 174.600 0.109 0.000 1.258 51 S CA 0.112 58.447 58.200 0.226 0.000 0.990 51 S CB 1.854 65.178 63.200 0.207 0.000 0.967 51 S HN 1.812 nan 8.310 nan 0.000 0.556 52 C N -0.557 118.814 119.300 0.117 0.000 2.822 52 C HA 0.833 5.293 4.460 -0.000 0.000 0.341 52 C C -0.717 174.277 174.990 0.006 0.000 1.301 52 C CA -1.381 57.700 59.018 0.106 0.000 1.706 52 C CB -0.290 27.541 27.740 0.153 0.000 2.178 52 C HN 0.751 nan 8.230 nan 0.000 0.481 53 F N 2.082 122.074 119.950 0.070 0.000 2.375 53 F HA 0.337 4.864 4.527 0.000 0.000 0.362 53 F C 1.958 177.766 175.800 0.013 0.000 1.129 53 F CA -0.120 57.886 58.000 0.009 0.000 1.154 53 F CB 0.483 39.487 39.000 0.007 0.000 1.205 53 F HN 0.796 nan 8.300 nan 0.000 0.513 54 H N 2.222 121.340 119.070 0.079 0.000 2.551 54 H HA 0.213 4.769 4.556 0.000 0.000 0.266 54 H C 0.303 175.667 175.328 0.060 0.000 0.964 54 H CA 0.059 56.142 56.048 0.057 0.000 1.180 54 H CB 0.428 30.197 29.762 0.013 0.000 1.408 54 H HN 0.487 nan 8.280 nan 0.000 0.563 55 R N 0.894 121.209 120.500 -0.308 0.000 2.510 55 R HA 0.489 4.829 4.340 -0.000 0.000 0.294 55 R C -1.821 174.419 176.300 -0.101 0.000 1.056 55 R CA -0.435 55.560 56.100 -0.175 0.000 0.918 55 R CB 1.273 31.423 30.300 -0.250 0.000 1.187 55 R HN 0.109 nan 8.270 nan 0.000 0.437 56 I N 6.565 127.127 120.570 -0.014 0.000 2.439 56 I HA 0.377 4.547 4.170 -0.000 0.000 0.285 56 I C -0.495 175.636 176.117 0.023 0.000 1.021 56 I CA -0.706 60.598 61.300 0.007 0.000 1.091 56 I CB 2.099 40.127 38.000 0.048 0.000 1.242 56 I HN 0.508 nan 8.210 nan 0.000 0.439 57 I N 8.020 128.603 120.570 0.023 0.000 2.390 57 I HA 0.329 4.499 4.170 -0.000 0.000 0.283 57 I C -2.366 173.813 176.117 0.104 0.000 1.016 57 I CA -2.027 59.324 61.300 0.084 0.000 1.151 57 I CB 1.519 39.624 38.000 0.175 0.000 1.293 57 I HN 0.170 nan 8.210 nan 0.000 0.458 58 P HA 0.032 nan 4.420 nan 0.000 0.264 58 P C 0.937 178.291 177.300 0.090 0.000 1.183 58 P CA 0.780 63.918 63.100 0.063 0.000 0.763 58 P CB 0.603 32.322 31.700 0.032 0.000 0.807 59 G N 1.544 110.401 108.800 0.095 0.000 2.179 59 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 59 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 59 G C 0.273 175.292 174.900 0.198 0.000 0.977 59 G CA 0.302 45.466 45.100 0.106 0.000 0.641 59 G HN 0.568 nan 8.290 nan 0.000 0.533 60 F N -0.033 119.927 119.950 0.017 0.000 2.102 60 F HA 0.617 5.144 4.527 -0.000 0.000 0.245 60 F C 0.512 176.347 175.800 0.058 0.000 1.049 60 F CA 0.514 58.525 58.000 0.019 0.000 1.227 60 F CB 0.553 39.542 39.000 -0.018 0.000 1.527 60 F HN 0.364 nan 8.300 nan 0.000 0.624 61 M N 0.373 119.877 119.600 -0.160 0.000 2.790 61 M HA 0.442 4.922 4.480 -0.000 0.000 0.272 61 M C -2.198 174.028 176.300 -0.123 0.000 1.168 61 M CA -0.889 54.282 55.300 -0.215 0.000 0.829 61 M CB 1.879 34.171 32.600 -0.515 0.000 1.675 61 M HN -0.036 nan 8.290 nan 0.000 0.505 62 C N 1.470 120.778 119.300 0.014 0.000 2.345 62 C HA 0.805 5.265 4.460 -0.000 0.000 0.323 62 C C -0.646 174.458 174.990 0.190 0.000 1.276 62 C CA -0.327 58.736 59.018 0.075 0.000 1.543 62 C CB 1.124 28.883 27.740 0.032 0.000 2.211 62 C HN 0.876 nan 8.230 nan 0.000 0.493 63 Q N 1.866 121.698 119.800 0.054 0.000 2.337 63 Q HA 0.701 5.041 4.340 -0.000 0.000 0.266 63 Q C -0.131 175.638 176.000 -0.385 0.000 1.023 63 Q CA -0.084 55.621 55.803 -0.164 0.000 0.829 63 Q CB 1.868 30.419 28.738 -0.312 0.000 1.306 63 Q HN 0.992 nan 8.270 nan 0.000 0.449 64 G N 0.057 108.397 108.800 -0.767 0.000 2.815 64 G HA2 0.587 4.547 3.960 -0.000 0.000 0.305 64 G HA3 0.587 4.547 3.960 -0.000 0.000 0.305 64 G C 0.058 174.529 174.900 -0.715 0.000 1.277 64 G CA -0.178 44.435 45.100 -0.813 0.000 0.795 64 G HN 1.141 nan 8.290 nan 0.000 0.528 65 G N -0.769 107.832 108.800 -0.331 0.000 2.179 65 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 65 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 65 G C 0.016 175.048 174.900 0.220 0.000 0.990 65 G CA 0.631 45.857 45.100 0.210 0.000 0.646 65 G HN 0.959 nan 8.290 nan 0.000 0.517 66 D N 0.927 121.319 120.400 -0.012 0.000 2.453 66 D HA 0.454 5.094 4.640 -0.000 0.000 0.223 66 D C 1.339 177.450 176.300 -0.314 0.000 1.183 66 D CA -0.891 52.975 54.000 -0.223 0.000 0.933 66 D CB -0.631 39.985 40.800 -0.306 0.000 1.038 66 D HN 0.349 nan 8.370 nan 0.000 0.513 67 F N 0.984 120.796 119.950 -0.230 0.000 2.727 67 F HA 0.186 4.713 4.527 0.000 0.000 0.302 67 F C 1.719 177.256 175.800 -0.439 0.000 1.097 67 F CA 0.185 57.957 58.000 -0.380 0.000 1.330 67 F CB -0.441 38.490 39.000 -0.114 0.000 1.084 67 F HN 0.180 nan 8.300 nan 0.000 0.578 68 T N -2.441 111.755 114.554 -0.596 0.000 3.039 68 T HA 0.247 4.597 4.350 -0.000 0.000 0.250 68 T C 1.718 176.277 174.700 -0.235 0.000 1.052 68 T CA 0.226 62.118 62.100 -0.347 0.000 1.125 68 T CB -0.097 68.531 68.868 -0.400 0.000 0.908 68 T HN 0.369 nan 8.240 nan 0.000 0.473 69 R N -0.688 119.642 120.500 -0.284 0.000 2.453 69 R HA 0.246 4.586 4.340 -0.000 0.000 0.233 69 R C -0.054 176.224 176.300 -0.036 0.000 0.895 69 R CA -0.108 55.914 56.100 -0.129 0.000 1.028 69 R CB 0.267 30.486 30.300 -0.134 0.000 1.255 69 R HN 0.376 nan 8.270 nan 0.000 0.571 70 H N 1.151 120.170 119.070 -0.086 0.000 2.741 70 H HA -0.128 4.428 4.556 -0.000 0.000 0.305 70 H C -0.224 175.053 175.328 -0.085 0.000 1.169 70 H CA 1.341 57.352 56.048 -0.062 0.000 1.144 70 H CB -1.421 28.330 29.762 -0.018 0.000 1.397 70 H HN 0.506 nan 8.280 nan 0.000 0.409 71 N N -1.998 116.646 118.700 -0.093 0.000 2.081 71 N HA 0.195 4.935 4.740 -0.000 0.000 0.230 71 N C 1.321 176.678 175.510 -0.254 0.000 1.351 71 N CA 0.764 53.749 53.050 -0.109 0.000 0.840 71 N CB 0.539 38.995 38.487 -0.051 0.000 1.189 71 N HN 0.338 nan 8.380 nan 0.000 0.503 72 G N -0.055 108.432 108.800 -0.521 0.000 2.175 72 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 72 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 72 G C 0.835 175.533 174.900 -0.337 0.000 0.982 72 G CA 0.895 45.509 45.100 -0.810 0.000 0.641 72 G HN 0.837 nan 8.290 nan 0.000 0.527 73 T N -2.079 112.338 114.554 -0.228 0.000 3.023 73 T HA 0.576 4.926 4.350 -0.000 0.000 0.253 73 T C 1.377 175.991 174.700 -0.144 0.000 1.038 73 T CA 1.182 63.200 62.100 -0.138 0.000 0.962 73 T CB 1.005 69.816 68.868 -0.096 0.000 1.018 73 T HN 1.323 nan 8.240 nan 0.000 0.521 74 G N -0.161 108.518 108.800 -0.202 0.000 2.990 74 G HA2 0.681 4.641 3.960 -0.000 0.000 0.208 74 G HA3 0.681 4.641 3.960 -0.000 0.000 0.208 74 G C 0.161 174.894 174.900 -0.278 0.000 1.334 74 G CA -0.528 44.433 45.100 -0.231 0.000 1.024 74 G HN 1.141 nan 8.290 nan 0.000 0.574 75 G N -1.302 107.238 108.800 -0.433 0.000 2.515 75 G HA2 0.482 4.442 3.960 -0.000 0.000 0.686 75 G HA3 0.482 4.442 3.960 -0.000 0.000 0.686 75 G C -0.755 173.902 174.900 -0.405 0.000 1.274 75 G CA 0.010 44.756 45.100 -0.589 0.000 0.874 75 G HN 1.357 nan 8.290 nan 0.000 0.631 76 K N -1.495 118.685 120.400 -0.367 0.000 2.575 76 K HA 0.822 5.142 4.320 -0.000 0.000 0.279 76 K C 0.040 176.708 176.600 0.115 0.000 0.969 76 K CA -0.331 55.895 56.287 -0.101 0.000 0.868 76 K CB 1.548 33.935 32.500 -0.189 0.000 1.457 76 K HN 1.599 nan 8.250 nan 0.000 0.426 77 S N 0.201 115.997 115.700 0.160 0.000 2.730 77 S HA 0.338 4.808 4.470 -0.000 0.000 0.284 77 S C 1.332 175.965 174.600 0.055 0.000 1.153 77 S CA -0.752 57.542 58.200 0.156 0.000 0.995 77 S CB 0.324 63.682 63.200 0.264 0.000 1.058 77 S HN 0.824 nan 8.310 nan 0.000 0.552 78 I N -2.151 118.277 120.570 -0.237 0.000 3.291 78 I HA 0.122 4.292 4.170 -0.000 0.000 0.279 78 I C 0.768 176.666 176.117 -0.365 0.000 1.294 78 I CA 0.605 61.731 61.300 -0.290 0.000 1.428 78 I CB -0.554 37.116 38.000 -0.549 0.000 1.070 78 I HN 0.644 nan 8.210 nan 0.000 0.478 79 Y N 2.018 122.288 120.300 -0.049 0.000 2.458 79 Y HA 0.584 5.134 4.550 -0.000 0.000 0.256 79 Y C 1.353 177.264 175.900 0.017 0.000 1.159 79 Y CA 0.083 58.151 58.100 -0.053 0.000 1.261 79 Y CB 0.537 38.907 38.460 -0.150 0.000 1.119 79 Y HN 0.363 nan 8.280 nan 0.000 0.524 80 G N 0.259 109.144 108.800 0.142 0.000 2.346 80 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.294 80 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.294 80 G C -0.003 174.957 174.900 0.100 0.000 1.294 80 G CA -0.210 44.951 45.100 0.102 0.000 0.962 80 G HN 0.080 nan 8.290 nan 0.000 0.508 81 E N -0.079 120.157 120.200 0.060 0.000 2.085 81 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 81 E C 0.566 177.225 176.600 0.098 0.000 0.994 81 E CA 1.368 57.790 56.400 0.037 0.000 0.801 81 E CB -0.103 29.601 29.700 0.006 0.000 0.743 81 E HN 0.414 nan 8.360 nan 0.000 0.453 82 K N -0.695 119.791 120.400 0.144 0.000 2.469 82 K HA 0.365 4.685 4.320 -0.000 0.000 0.254 82 K C -1.026 175.746 176.600 0.287 0.000 0.939 82 K CA -0.722 55.664 56.287 0.166 0.000 0.812 82 K CB 1.950 34.492 32.500 0.069 0.000 1.301 82 K HN 0.022 nan 8.250 nan 0.000 0.433 83 F N -1.081 118.917 119.950 0.079 0.000 2.629 83 F HA 0.485 5.012 4.527 -0.000 0.000 0.316 83 F C -0.086 175.726 175.800 0.019 0.000 1.081 83 F CA -1.241 56.790 58.000 0.052 0.000 0.954 83 F CB 0.956 40.009 39.000 0.087 0.000 1.337 83 F HN 0.418 nan 8.300 nan 0.000 0.474 84 E N 0.556 120.775 120.200 0.032 0.000 2.409 84 E HA 0.044 4.394 4.350 -0.000 0.000 0.257 84 E C -1.113 175.362 176.600 -0.207 0.000 1.150 84 E CA -0.294 56.060 56.400 -0.077 0.000 0.942 84 E CB 0.391 30.087 29.700 -0.006 0.000 0.979 84 E HN 0.607 nan 8.360 nan 0.000 0.447 85 D N 1.894 122.188 120.400 -0.177 0.000 2.342 85 D HA -0.009 4.631 4.640 -0.000 0.000 0.260 85 D C 0.797 176.930 176.300 -0.278 0.000 1.278 85 D CA 0.173 54.011 54.000 -0.271 0.000 0.910 85 D CB 0.948 41.610 40.800 -0.229 0.000 1.079 85 D HN 0.613 nan 8.370 nan 0.000 0.496 86 E N 2.866 122.932 120.200 -0.222 0.000 2.031 86 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 86 E C 0.070 176.552 176.600 -0.196 0.000 0.994 86 E CA 1.121 57.443 56.400 -0.130 0.000 0.800 86 E CB 0.315 29.997 29.700 -0.030 0.000 0.752 86 E HN 0.639 nan 8.360 nan 0.000 0.447 87 N N -3.033 115.467 118.700 -0.333 0.000 3.185 87 N HA 0.103 4.843 4.740 -0.000 0.000 0.238 87 N C -1.432 173.787 175.510 -0.485 0.000 1.451 87 N CA -0.660 52.202 53.050 -0.314 0.000 0.888 87 N CB 0.014 38.442 38.487 -0.097 0.000 1.413 87 N HN -0.060 nan 8.380 nan 0.000 0.511 88 F N 0.097 120.069 119.950 0.037 0.000 2.881 88 F HA 0.538 5.065 4.527 -0.000 0.000 0.343 88 F C 1.087 176.904 175.800 0.028 0.000 1.233 88 F CA -0.679 57.347 58.000 0.045 0.000 1.262 88 F CB -0.202 38.825 39.000 0.046 0.000 0.980 88 F HN 0.453 nan 8.300 nan 0.000 0.506 89 I N -0.261 120.378 120.570 0.115 0.000 2.179 89 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 89 I C 0.974 177.117 176.117 0.043 0.000 1.088 89 I CA 1.130 62.468 61.300 0.064 0.000 1.357 89 I CB -0.046 37.966 38.000 0.020 0.000 1.051 89 I HN -0.010 nan 8.210 nan 0.000 0.409 90 L N 1.617 122.858 121.223 0.030 0.000 2.375 90 L HA 0.242 4.582 4.340 -0.000 0.000 0.271 90 L C -0.023 176.847 176.870 -0.000 0.000 1.107 90 L CA -0.353 54.476 54.840 -0.019 0.000 0.806 90 L CB 0.544 42.573 42.059 -0.051 0.000 1.146 90 L HN 0.022 nan 8.230 nan 0.000 0.447 91 K N 0.576 120.963 120.400 -0.022 0.000 2.238 91 K HA 0.390 4.710 4.320 -0.000 0.000 0.239 91 K C -0.837 175.743 176.600 -0.034 0.000 0.987 91 K CA -0.948 55.352 56.287 0.022 0.000 0.857 91 K CB 1.210 33.757 32.500 0.078 0.000 1.154 91 K HN 0.394 nan 8.250 nan 0.000 0.439 92 H N 0.710 119.854 119.070 0.125 0.000 3.014 92 H HA 0.092 4.648 4.556 -0.000 0.000 0.266 92 H C 0.641 176.038 175.328 0.115 0.000 1.455 92 H CA 0.022 56.151 56.048 0.135 0.000 1.402 92 H CB -0.173 29.710 29.762 0.201 0.000 1.626 92 H HN 0.565 nan 8.280 nan 0.000 0.520 93 T N -0.813 113.831 114.554 0.149 0.000 3.086 93 T HA 0.404 4.754 4.350 -0.000 0.000 0.250 93 T C 1.072 175.835 174.700 0.106 0.000 1.074 93 T CA 0.153 62.320 62.100 0.112 0.000 0.988 93 T CB 0.547 69.453 68.868 0.063 0.000 0.988 93 T HN 0.621 nan 8.240 nan 0.000 0.530 94 G N 1.214 110.087 108.800 0.122 0.000 2.317 94 G HA2 0.471 4.431 3.960 -0.000 0.000 0.293 94 G HA3 0.471 4.431 3.960 -0.000 0.000 0.293 94 G C -3.374 171.592 174.900 0.110 0.000 1.287 94 G CA -1.127 44.037 45.100 0.106 0.000 0.850 94 G HN -0.027 nan 8.290 nan 0.000 0.515 95 P HA 0.393 nan 4.420 nan 0.000 0.269 95 P C 1.010 178.351 177.300 0.068 0.000 1.209 95 P CA 1.841 64.993 63.100 0.086 0.000 0.776 95 P CB 1.059 32.800 31.700 0.067 0.000 0.876 96 G N 1.762 110.602 108.800 0.067 0.000 2.213 96 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.226 96 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.226 96 G C 0.183 175.096 174.900 0.021 0.000 0.992 96 G CA -0.514 44.614 45.100 0.047 0.000 0.632 96 G HN 0.465 nan 8.290 nan 0.000 0.511 97 I N 1.410 121.991 120.570 0.018 0.000 2.648 97 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 97 I C 0.464 176.466 176.117 -0.192 0.000 1.153 97 I CA -0.198 61.067 61.300 -0.058 0.000 1.426 97 I CB 1.023 39.022 38.000 -0.001 0.000 1.381 97 I HN 0.197 nan 8.210 nan 0.000 0.571 98 L N 6.967 127.936 121.223 -0.423 0.000 2.296 98 L HA 0.489 4.830 4.340 -0.000 0.000 0.286 98 L C -0.173 176.165 176.870 -0.886 0.000 1.023 98 L CA 0.405 54.807 54.840 -0.730 0.000 0.812 98 L CB 1.467 42.838 42.059 -1.145 0.000 1.223 98 L HN 0.637 nan 8.230 nan 0.000 0.421 99 S N 4.909 120.178 115.700 -0.720 0.000 2.588 99 S HA 0.716 5.186 4.470 -0.000 0.000 0.275 99 S C -0.869 173.706 174.600 -0.041 0.000 1.130 99 S CA -0.849 57.108 58.200 -0.405 0.000 0.855 99 S CB 1.147 64.004 63.200 -0.571 0.000 1.116 99 S HN 0.558 nan 8.310 nan 0.000 0.472 100 M N 3.187 123.013 119.600 0.376 0.000 2.180 100 M HA 0.423 4.903 4.480 -0.000 0.000 0.358 100 M C 0.498 177.177 176.300 0.632 0.000 1.233 100 M CA -0.350 55.224 55.300 0.456 0.000 1.114 100 M CB 0.423 33.197 32.600 0.291 0.000 1.594 100 M HN 0.794 nan 8.290 nan 0.000 0.467 101 A N 4.560 127.734 122.820 0.590 0.000 2.332 101 A HA 0.625 4.945 4.320 -0.000 0.000 0.258 101 A C 0.122 177.936 177.584 0.383 0.000 1.087 101 A CA -0.313 52.042 52.037 0.529 0.000 0.802 101 A CB 0.227 19.433 19.000 0.344 0.000 1.042 101 A HN 0.981 nan 8.150 nan 0.000 0.489 102 N N -2.161 116.737 118.700 0.330 0.000 3.116 102 N HA 0.556 5.296 4.740 -0.000 0.000 0.244 102 N C -0.818 174.766 175.510 0.123 0.000 1.485 102 N CA -0.075 53.079 53.050 0.174 0.000 0.884 102 N CB 1.186 39.744 38.487 0.117 0.000 1.415 102 N HN 0.726 nan 8.380 nan 0.000 0.524 103 A N -0.719 122.141 122.820 0.066 0.000 2.749 103 A HA 0.810 5.130 4.320 -0.000 0.000 0.299 103 A C 0.654 178.254 177.584 0.027 0.000 1.105 103 A CA 0.214 52.279 52.037 0.047 0.000 0.987 103 A CB -1.265 17.754 19.000 0.031 0.000 1.180 103 A HN 1.662 nan 8.150 nan 0.000 0.528 104 G N -0.305 108.507 108.800 0.020 0.000 2.381 104 G HA2 0.198 4.158 3.960 -0.000 0.000 0.672 104 G HA3 0.198 4.158 3.960 -0.000 0.000 0.672 104 G C -3.515 171.388 174.900 0.004 0.000 1.324 104 G CA -0.891 44.212 45.100 0.006 0.000 0.975 104 G HN 0.064 nan 8.290 nan 0.000 0.593 105 P HA 0.182 nan 4.420 nan 0.000 0.264 105 P C 0.157 177.464 177.300 0.011 0.000 1.183 105 P CA 0.441 63.559 63.100 0.029 0.000 0.763 105 P CB 0.163 31.882 31.700 0.031 0.000 0.807 106 N N 0.363 119.061 118.700 -0.002 0.000 2.738 106 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 106 N C -0.055 175.421 175.510 -0.057 0.000 1.047 106 N CA 1.523 54.545 53.050 -0.047 0.000 0.707 106 N CB -1.941 36.536 38.487 -0.016 0.000 0.937 106 N HN 0.607 nan 8.380 nan 0.000 0.545 107 T N -4.140 110.372 114.554 -0.070 0.000 3.339 107 T HA 0.136 4.486 4.350 -0.000 0.000 0.292 107 T C 0.230 174.884 174.700 -0.076 0.000 1.012 107 T CA -0.611 61.461 62.100 -0.047 0.000 0.937 107 T CB 0.418 69.282 68.868 -0.008 0.000 1.164 107 T HN 0.053 nan 8.240 nan 0.000 0.509 108 N N 1.339 119.899 118.700 -0.234 0.000 2.458 108 N HA 0.378 5.118 4.740 -0.000 0.000 0.258 108 N C 0.797 176.261 175.510 -0.077 0.000 1.219 108 N CA 0.676 53.548 53.050 -0.297 0.000 0.902 108 N CB 1.548 39.504 38.487 -0.885 0.000 1.076 108 N HN 0.576 nan 8.380 nan 0.000 0.455 109 G N 0.156 109.027 108.800 0.118 0.000 2.581 109 G HA2 0.043 4.003 3.960 -0.000 0.000 0.194 109 G HA3 0.043 4.003 3.960 -0.000 0.000 0.194 109 G C 0.582 175.676 174.900 0.322 0.000 1.814 109 G CA 0.163 45.400 45.100 0.227 0.000 0.745 109 G HN 0.545 nan 8.290 nan 0.000 0.802 110 S N -0.804 115.055 115.700 0.265 0.000 2.649 110 S HA 0.292 4.762 4.470 -0.000 0.000 0.246 110 S C 0.576 175.524 174.600 0.579 0.000 1.057 110 S CA -0.140 58.324 58.200 0.439 0.000 1.051 110 S CB 0.249 63.700 63.200 0.417 0.000 1.018 110 S HN 0.366 nan 8.310 nan 0.000 0.569 111 Q N 1.296 121.309 119.800 0.354 0.000 2.352 111 Q HA 0.526 4.866 4.340 -0.000 0.000 0.260 111 Q C -0.809 175.436 176.000 0.409 0.000 0.976 111 Q CA -0.071 55.902 55.803 0.283 0.000 0.881 111 Q CB 0.624 29.459 28.738 0.161 0.000 1.235 111 Q HN 0.657 nan 8.270 nan 0.000 0.419 112 F N -0.064 120.076 119.950 0.316 0.000 2.664 112 F HA 0.785 5.312 4.527 0.000 0.000 0.317 112 F C -1.352 174.640 175.800 0.321 0.000 1.108 112 F CA -1.684 56.509 58.000 0.320 0.000 0.957 112 F CB 1.087 40.294 39.000 0.346 0.000 1.365 112 F HN 0.405 nan 8.300 nan 0.000 0.475 113 F N -0.211 119.897 119.950 0.262 0.000 2.613 113 F HA 0.843 5.370 4.527 0.000 0.000 0.310 113 F C -1.779 174.148 175.800 0.213 0.000 1.085 113 F CA -1.952 56.115 58.000 0.112 0.000 0.945 113 F CB 1.429 40.376 39.000 -0.089 0.000 1.298 113 F HN 0.471 nan 8.300 nan 0.000 0.455 114 I N 2.588 123.348 120.570 0.318 0.000 2.362 114 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 114 I C -0.624 175.607 176.117 0.191 0.000 0.994 114 I CA -0.669 60.745 61.300 0.191 0.000 1.158 114 I CB 1.365 39.534 38.000 0.282 0.000 1.315 114 I HN 0.687 nan 8.210 nan 0.000 0.451 115 C N 3.564 122.960 119.300 0.160 0.000 2.601 115 C HA 0.283 4.743 4.460 -0.000 0.000 0.409 115 C C 1.634 176.711 174.990 0.145 0.000 1.293 115 C CA -0.286 58.851 59.018 0.198 0.000 2.101 115 C CB 0.387 28.277 27.740 0.250 0.000 2.639 115 C HN 0.874 nan 8.230 nan 0.000 0.592 116 T N -1.458 113.184 114.554 0.145 0.000 3.182 116 T HA 0.573 4.923 4.350 -0.000 0.000 0.277 116 T C -0.082 174.693 174.700 0.125 0.000 1.013 116 T CA 0.283 62.451 62.100 0.114 0.000 0.900 116 T CB 0.044 68.966 68.868 0.091 0.000 1.098 116 T HN 1.086 nan 8.240 nan 0.000 0.543 117 A N 0.802 123.719 122.820 0.162 0.000 2.586 117 A HA 0.679 4.999 4.320 -0.000 0.000 0.290 117 A C -1.172 176.516 177.584 0.173 0.000 1.086 117 A CA -1.157 50.969 52.037 0.149 0.000 0.665 117 A CB 1.088 20.178 19.000 0.151 0.000 1.279 117 A HN 0.258 nan 8.150 nan 0.000 0.423 118 K N 0.731 121.216 120.400 0.142 0.000 2.368 118 K HA 0.387 4.707 4.320 -0.000 0.000 0.282 118 K C -0.221 176.488 176.600 0.181 0.000 1.035 118 K CA 0.885 57.267 56.287 0.158 0.000 0.973 118 K CB 0.271 32.842 32.500 0.118 0.000 0.957 118 K HN 0.790 nan 8.250 nan 0.000 0.474 119 T N 0.603 115.297 114.554 0.233 0.000 3.585 119 T HA 0.109 4.459 4.350 -0.000 0.000 0.252 119 T C 0.700 175.521 174.700 0.201 0.000 1.382 119 T CA -0.741 61.491 62.100 0.221 0.000 1.584 119 T CB 0.690 69.741 68.868 0.306 0.000 0.892 119 T HN 0.781 nan 8.240 nan 0.000 0.671 120 E N 0.744 121.068 120.200 0.207 0.000 2.160 120 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 120 E C 1.128 177.849 176.600 0.201 0.000 0.991 120 E CA 0.956 57.478 56.400 0.203 0.000 0.810 120 E CB 0.009 29.810 29.700 0.169 0.000 0.742 120 E HN 0.823 nan 8.360 nan 0.000 0.466 121 W N 0.896 122.206 121.300 0.017 0.000 2.364 121 W HA -0.158 4.502 4.660 -0.000 0.000 0.281 121 W C 1.349 177.874 176.519 0.010 0.000 1.219 121 W CA 0.839 58.185 57.345 0.001 0.000 1.220 121 W CB 0.085 29.529 29.460 -0.026 0.000 1.127 121 W HN 0.161 nan 8.180 nan 0.000 0.556 122 L N 0.086 121.397 121.223 0.147 0.000 2.492 122 L HA -0.023 4.317 4.340 -0.000 0.000 0.223 122 L C 0.148 177.090 176.870 0.120 0.000 1.132 122 L CA 0.292 55.178 54.840 0.077 0.000 0.850 122 L CB -0.924 41.012 42.059 -0.205 0.000 0.966 122 L HN -0.359 nan 8.230 nan 0.000 0.454 123 D N 1.216 121.711 120.400 0.158 0.000 2.493 123 D HA 0.203 4.843 4.640 -0.000 0.000 0.240 123 D C 1.295 177.588 176.300 -0.013 0.000 1.142 123 D CA 1.365 55.502 54.000 0.229 0.000 0.872 123 D CB 1.029 41.923 40.800 0.158 0.000 1.173 123 D HN 0.272 nan 8.370 nan 0.000 0.467 124 G N 2.451 111.188 108.800 -0.105 0.000 2.179 124 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 124 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 124 G C 1.018 175.312 174.900 -1.010 0.000 0.977 124 G CA 0.783 45.477 45.100 -0.677 0.000 0.641 124 G HN 0.570 nan 8.290 nan 0.000 0.533 125 K N -0.605 119.553 120.400 -0.403 0.000 2.424 125 K HA 0.179 4.499 4.320 -0.000 0.000 0.198 125 K C 0.239 176.750 176.600 -0.148 0.000 1.190 125 K CA -0.067 56.035 56.287 -0.308 0.000 0.935 125 K CB 0.408 32.779 32.500 -0.216 0.000 1.087 125 K HN 0.451 nan 8.250 nan 0.000 0.524 126 H N 0.486 119.825 119.070 0.448 0.000 2.538 126 H HA 0.238 4.794 4.556 0.000 0.000 0.353 126 H C -1.071 174.628 175.328 0.617 0.000 1.109 126 H CA -0.790 55.603 56.048 0.576 0.000 1.192 126 H CB 2.146 32.311 29.762 0.671 0.000 1.555 126 H HN -0.185 nan 8.280 nan 0.000 0.518 127 V N 4.269 124.485 119.914 0.503 0.000 2.405 127 V HA 0.011 4.131 4.120 -0.000 0.000 0.264 127 V C 0.590 176.855 176.094 0.284 0.000 1.048 127 V CA -0.408 62.049 62.300 0.262 0.000 0.966 127 V CB 0.699 32.542 31.823 0.033 0.000 1.015 127 V HN 0.415 nan 8.190 nan 0.000 0.477 128 V N 7.138 127.141 119.914 0.148 0.000 2.530 128 V HA 0.259 4.379 4.120 -0.000 0.000 0.282 128 V C 0.519 176.719 176.094 0.177 0.000 1.048 128 V CA 0.268 62.571 62.300 0.005 0.000 0.997 128 V CB 0.709 32.423 31.823 -0.181 0.000 0.987 128 V HN 0.949 nan 8.190 nan 0.000 0.477 129 F N 1.753 121.686 119.950 -0.028 0.000 2.974 129 F HA 0.785 5.312 4.527 0.000 0.000 0.357 129 F C 0.418 176.100 175.800 -0.196 0.000 1.114 129 F CA 0.117 58.117 58.000 0.000 0.000 1.099 129 F CB 0.173 39.135 39.000 -0.063 0.000 1.205 129 F HN 0.595 nan 8.300 nan 0.000 0.535 130 G N 0.628 108.937 108.800 -0.819 0.000 2.548 130 G HA2 0.547 4.507 3.960 -0.000 0.000 0.301 130 G HA3 0.547 4.507 3.960 -0.000 0.000 0.301 130 G C -2.267 172.191 174.900 -0.737 0.000 1.349 130 G CA -1.002 43.416 45.100 -1.137 0.000 0.792 130 G HN 0.245 nan 8.290 nan 0.000 0.481 131 K N -0.486 119.561 120.400 -0.589 0.000 2.562 131 K HA 0.507 4.827 4.320 -0.000 0.000 0.267 131 K C -0.819 175.739 176.600 -0.071 0.000 0.938 131 K CA -0.692 55.477 56.287 -0.196 0.000 0.840 131 K CB 2.591 35.096 32.500 0.008 0.000 1.390 131 K HN 0.428 nan 8.250 nan 0.000 0.428 132 V N 4.639 124.557 119.914 0.007 0.000 2.617 132 V HA -0.045 4.075 4.120 -0.000 0.000 0.304 132 V C 1.305 177.333 176.094 -0.110 0.000 1.040 132 V CA 0.744 62.982 62.300 -0.103 0.000 1.149 132 V CB 1.109 32.866 31.823 -0.109 0.000 0.914 132 V HN 0.822 nan 8.190 nan 0.000 0.487 133 K N 3.389 123.693 120.400 -0.160 0.000 2.172 133 K HA 0.213 4.533 4.320 -0.000 0.000 0.203 133 K C 0.413 176.956 176.600 -0.096 0.000 1.040 133 K CA 0.509 56.738 56.287 -0.097 0.000 0.974 133 K CB 0.465 32.913 32.500 -0.086 0.000 0.857 133 K HN 0.822 nan 8.250 nan 0.000 0.464 134 E N -1.501 118.615 120.200 -0.140 0.000 2.340 134 E HA 0.352 4.702 4.350 -0.000 0.000 0.273 134 E C -0.866 175.646 176.600 -0.147 0.000 0.891 134 E CA -0.239 56.094 56.400 -0.112 0.000 0.757 134 E CB 2.075 31.724 29.700 -0.085 0.000 1.231 134 E HN 0.375 nan 8.360 nan 0.000 0.439 135 G N 1.596 110.335 108.800 -0.101 0.000 2.141 135 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.195 135 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.195 135 G C 0.571 175.422 174.900 -0.081 0.000 1.012 135 G CA 0.352 45.398 45.100 -0.091 0.000 0.696 135 G HN 0.479 nan 8.290 nan 0.000 0.508 136 M N 1.908 121.469 119.600 -0.065 0.000 2.279 136 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 136 M C 2.433 178.722 176.300 -0.019 0.000 1.062 136 M CA 2.312 57.589 55.300 -0.039 0.000 1.099 136 M CB -0.488 32.098 32.600 -0.023 0.000 1.394 136 M HN 0.564 nan 8.290 nan 0.000 0.426 137 N N 0.275 118.965 118.700 -0.017 0.000 2.289 137 N HA -0.184 4.556 4.740 -0.000 0.000 0.184 137 N C 1.406 176.918 175.510 0.003 0.000 1.016 137 N CA 1.578 54.625 53.050 -0.005 0.000 0.872 137 N CB -0.656 37.828 38.487 -0.005 0.000 0.973 137 N HN 0.353 nan 8.380 nan 0.000 0.433 138 I N 1.102 121.672 120.570 -0.001 0.000 2.286 138 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 138 I C 2.440 178.566 176.117 0.015 0.000 1.104 138 I CA 0.382 61.692 61.300 0.016 0.000 1.397 138 I CB -1.082 36.927 38.000 0.015 0.000 1.072 138 I HN -0.048 nan 8.210 nan 0.000 0.417 139 V N 1.051 120.966 119.914 0.000 0.000 2.343 139 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 139 V C 2.448 178.547 176.094 0.008 0.000 1.051 139 V CA 1.637 63.936 62.300 -0.002 0.000 1.036 139 V CB -0.710 31.123 31.823 0.016 0.000 0.654 139 V HN 0.418 nan 8.190 nan 0.000 0.451 140 E N 0.275 120.482 120.200 0.012 0.000 2.077 140 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 140 E C 2.332 178.940 176.600 0.013 0.000 0.989 140 E CA 1.324 57.731 56.400 0.012 0.000 0.800 140 E CB -0.341 29.363 29.700 0.007 0.000 0.746 140 E HN 0.612 nan 8.360 nan 0.000 0.452 141 A N 0.941 123.779 122.820 0.029 0.000 1.933 141 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 141 A C 2.126 179.791 177.584 0.135 0.000 1.175 141 A CA 1.318 53.389 52.037 0.057 0.000 0.628 141 A CB -0.442 18.613 19.000 0.092 0.000 0.814 141 A HN 0.151 nan 8.150 nan 0.000 0.444 142 M N -0.728 118.950 119.600 0.130 0.000 2.159 142 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 142 M C 1.903 178.306 176.300 0.173 0.000 1.063 142 M CA 1.555 56.965 55.300 0.183 0.000 1.110 142 M CB -0.472 32.100 32.600 -0.047 0.000 1.374 142 M HN 0.470 nan 8.290 nan 0.000 0.411 143 E N 0.115 120.350 120.200 0.058 0.000 2.160 143 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 143 E C 1.966 178.557 176.600 -0.014 0.000 0.991 143 E CA 0.948 57.365 56.400 0.029 0.000 0.810 143 E CB -0.295 29.413 29.700 0.012 0.000 0.742 143 E HN 0.436 nan 8.360 nan 0.000 0.466 144 R N 0.347 120.780 120.500 -0.112 0.000 2.200 144 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 144 R C 1.212 177.258 176.300 -0.423 0.000 1.127 144 R CA 1.169 57.080 56.100 -0.316 0.000 0.989 144 R CB -0.100 29.906 30.300 -0.490 0.000 0.869 144 R HN 0.113 nan 8.270 nan 0.000 0.459 145 F N -0.653 119.296 119.950 -0.001 0.000 2.727 145 F HA 0.343 4.870 4.527 -0.000 0.000 0.302 145 F C 1.437 177.244 175.800 0.012 0.000 1.097 145 F CA -0.021 57.983 58.000 0.007 0.000 1.330 145 F CB 0.425 39.430 39.000 0.010 0.000 1.084 145 F HN 0.054 nan 8.300 nan 0.000 0.578 146 G N -0.170 108.704 108.800 0.123 0.000 2.532 146 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 146 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 146 G C -0.599 174.333 174.900 0.054 0.000 1.349 146 G CA -0.062 45.090 45.100 0.087 0.000 1.038 146 G HN 0.181 nan 8.290 nan 0.000 0.518 147 S N -2.473 113.255 115.700 0.048 0.000 2.615 147 S HA 0.383 4.853 4.470 -0.000 0.000 0.269 147 S C 0.747 175.369 174.600 0.036 0.000 1.161 147 S CA -0.788 57.433 58.200 0.035 0.000 0.817 147 S CB 1.830 65.052 63.200 0.037 0.000 1.131 147 S HN 0.553 nan 8.310 nan 0.000 0.467 148 R N 1.273 121.789 120.500 0.026 0.000 2.139 148 R HA -0.117 4.223 4.340 -0.000 0.000 0.243 148 R C 1.670 177.988 176.300 0.030 0.000 1.145 148 R CA 1.881 57.995 56.100 0.024 0.000 0.976 148 R CB -0.532 29.773 30.300 0.009 0.000 0.866 148 R HN 0.829 nan 8.270 nan 0.000 0.449 149 N N -0.663 118.054 118.700 0.029 0.000 2.336 149 N HA -0.007 4.733 4.740 -0.000 0.000 0.189 149 N C 1.055 176.589 175.510 0.039 0.000 1.113 149 N CA 1.142 54.211 53.050 0.031 0.000 0.858 149 N CB 1.047 39.549 38.487 0.025 0.000 0.970 149 N HN 0.298 nan 8.380 nan 0.000 0.471 150 G N 0.477 109.303 108.800 0.043 0.000 2.232 150 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.226 150 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.226 150 G C -0.235 174.692 174.900 0.045 0.000 0.996 150 G CA -0.042 45.081 45.100 0.038 0.000 0.626 150 G HN 0.428 nan 8.290 nan 0.000 0.509 151 K N 2.158 122.589 120.400 0.052 0.000 2.401 151 K HA 0.430 4.750 4.320 -0.000 0.000 0.278 151 K C 0.828 177.472 176.600 0.074 0.000 1.018 151 K CA 0.802 57.126 56.287 0.062 0.000 0.981 151 K CB 0.572 33.104 32.500 0.054 0.000 0.933 151 K HN 0.429 nan 8.250 nan 0.000 0.477 152 T N -1.223 113.384 114.554 0.088 0.000 2.907 152 T HA 0.159 4.509 4.350 -0.000 0.000 0.284 152 T C 0.947 175.715 174.700 0.113 0.000 1.004 152 T CA -0.938 61.231 62.100 0.114 0.000 1.063 152 T CB 1.651 70.590 68.868 0.118 0.000 0.992 152 T HN 0.360 nan 8.240 nan 0.000 0.483 153 S N 1.411 117.205 115.700 0.157 0.000 2.436 153 S HA 0.116 4.586 4.470 -0.000 0.000 0.228 153 S C 0.690 175.366 174.600 0.126 0.000 1.014 153 S CA 0.587 58.876 58.200 0.149 0.000 0.950 153 S CB -0.168 63.153 63.200 0.202 0.000 0.784 153 S HN 0.653 nan 8.310 nan 0.000 0.504 154 K N 0.498 120.961 120.400 0.105 0.000 2.495 154 K HA 0.356 4.676 4.320 -0.000 0.000 0.268 154 K C -1.273 175.303 176.600 -0.041 0.000 1.008 154 K CA -0.936 55.353 56.287 0.004 0.000 0.882 154 K CB 1.052 33.506 32.500 -0.075 0.000 1.443 154 K HN -0.210 nan 8.250 nan 0.000 0.447 155 K N 2.197 122.570 120.400 -0.045 0.000 2.310 155 K HA 0.255 4.575 4.320 -0.000 0.000 0.290 155 K C -0.110 176.458 176.600 -0.054 0.000 1.077 155 K CA -0.219 56.057 56.287 -0.017 0.000 0.922 155 K CB 0.059 32.558 32.500 -0.003 0.000 1.057 155 K HN 0.418 nan 8.250 nan 0.000 0.479 156 I N 3.925 124.490 120.570 -0.008 0.000 2.301 156 I HA 0.086 4.256 4.170 -0.000 0.000 0.292 156 I C 0.907 177.121 176.117 0.163 0.000 1.046 156 I CA -0.312 60.995 61.300 0.011 0.000 1.282 156 I CB 0.231 38.244 38.000 0.022 0.000 1.409 156 I HN 0.463 nan 8.210 nan 0.000 0.484 157 T N 3.993 118.614 114.554 0.112 0.000 2.912 157 T HA 0.679 5.029 4.350 -0.000 0.000 0.288 157 T C -0.043 174.736 174.700 0.130 0.000 1.030 157 T CA -0.752 61.421 62.100 0.123 0.000 1.020 157 T CB 2.089 70.993 68.868 0.059 0.000 1.056 157 T HN 0.296 nan 8.240 nan 0.000 0.480 158 I N 2.792 123.403 120.570 0.069 0.000 2.278 158 I HA 0.292 4.462 4.170 -0.000 0.000 0.296 158 I C 1.617 177.731 176.117 -0.005 0.000 1.121 158 I CA -0.693 60.594 61.300 -0.021 0.000 1.267 158 I CB 0.491 38.312 38.000 -0.298 0.000 1.447 158 I HN 0.972 nan 8.210 nan 0.000 0.509 159 A N 4.302 127.150 122.820 0.046 0.000 1.930 159 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 159 A C 0.740 178.353 177.584 0.048 0.000 1.175 159 A CA 1.391 53.457 52.037 0.048 0.000 0.627 159 A CB -0.078 18.961 19.000 0.064 0.000 0.815 159 A HN 0.662 nan 8.150 nan 0.000 0.443 160 D N -3.297 117.146 120.400 0.072 0.000 2.623 160 D HA 0.521 5.161 4.640 -0.000 0.000 0.241 160 D C -1.260 175.054 176.300 0.023 0.000 1.241 160 D CA 0.219 54.266 54.000 0.079 0.000 0.788 160 D CB 1.830 42.739 40.800 0.182 0.000 1.413 160 D HN 0.544 nan 8.370 nan 0.000 0.429 161 C N 0.251 119.455 119.300 -0.160 0.000 3.312 161 C HA 1.102 5.562 4.460 -0.000 0.000 0.332 161 C C 0.092 174.663 174.990 -0.700 0.000 1.340 161 C CA -0.008 58.689 59.018 -0.535 0.000 1.265 161 C CB 1.132 28.765 27.740 -0.178 0.000 1.563 161 C HN 0.887 nan 8.230 nan 0.000 0.471 162 G N 0.262 108.441 108.800 -1.035 0.000 2.335 162 G HA2 0.504 4.464 3.960 -0.000 0.000 0.291 162 G HA3 0.504 4.464 3.960 -0.000 0.000 0.291 162 G C -2.355 172.433 174.900 -0.186 0.000 1.261 162 G CA -0.354 44.490 45.100 -0.425 0.000 0.871 162 G HN 1.103 nan 8.290 nan 0.000 0.491 163 Q N -0.509 119.344 119.800 0.089 0.000 2.282 163 Q HA 0.704 5.044 4.340 -0.000 0.000 0.260 163 Q C 0.165 176.318 176.000 0.254 0.000 0.964 163 Q CA -0.701 55.197 55.803 0.158 0.000 0.880 163 Q CB 1.680 30.463 28.738 0.075 0.000 1.286 163 Q HN 0.453 nan 8.270 nan 0.000 0.445 164 L N 1.169 122.530 121.223 0.229 0.000 2.356 164 L HA 0.310 4.650 4.340 -0.000 0.000 0.193 164 L C 0.752 177.673 176.870 0.084 0.000 1.087 164 L CA 0.229 55.159 54.840 0.150 0.000 0.817 164 L CB 0.177 42.309 42.059 0.123 0.000 1.035 164 L HN 0.584 nan 8.230 nan 0.000 0.482 165 E N 0.000 120.245 120.200 0.076 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.430 56.400 0.050 0.000 0.976 165 E CB 0.000 29.724 29.700 0.040 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440