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 3d17_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.118 176.094 0.040 0.000 1.182 1 V CA 0.000 62.316 62.300 0.026 0.000 1.235 1 V CB 0.000 31.837 31.823 0.023 0.000 1.184 2 H N 0.092 119.146 119.070 -0.027 0.000 2.363 2 H HA 0.224 4.780 4.556 0.000 0.000 0.301 2 H C 0.156 175.462 175.328 -0.036 0.000 1.074 2 H CA 1.595 57.626 56.048 -0.028 0.000 1.354 2 H CB 0.356 30.102 29.762 -0.027 0.000 1.397 2 H HN 0.306 nan 8.280 nan 0.000 0.516 3 L N 1.000 122.285 121.223 0.103 0.000 2.333 3 L HA 0.213 4.553 4.340 0.000 0.000 0.269 3 L C 0.900 177.768 176.870 -0.004 0.000 1.010 3 L CA -0.813 54.043 54.840 0.026 0.000 0.818 3 L CB 2.030 44.086 42.059 -0.005 0.000 1.306 3 L HN 0.128 nan 8.230 nan 0.000 0.430 4 T N -1.773 112.768 114.554 -0.022 0.000 2.667 4 T HA 0.152 4.502 4.350 0.000 0.000 0.305 4 T C -1.929 172.756 174.700 -0.025 0.000 1.022 4 T CA -1.037 61.049 62.100 -0.024 0.000 0.995 4 T CB 0.469 69.320 68.868 -0.029 0.000 1.026 4 T HN 0.360 nan 8.240 nan 0.000 0.527 5 P HA -0.075 nan 4.420 nan 0.000 0.216 5 P C 1.653 178.937 177.300 -0.026 0.000 1.153 5 P CA 0.956 64.044 63.100 -0.020 0.000 0.848 5 P CB 0.015 31.705 31.700 -0.016 0.000 0.787 6 E N -0.126 120.056 120.200 -0.029 0.000 2.230 6 E HA -0.128 4.223 4.350 0.000 0.000 0.192 6 E C 1.778 178.347 176.600 -0.052 0.000 0.987 6 E CA 0.833 57.213 56.400 -0.034 0.000 0.841 6 E CB -0.716 28.966 29.700 -0.030 0.000 0.783 6 E HN 0.345 nan 8.360 nan 0.000 0.481 7 E N 1.123 121.287 120.200 -0.060 0.000 2.047 7 E HA -0.116 4.234 4.350 0.000 0.000 0.191 7 E C 2.067 178.598 176.600 -0.114 0.000 0.987 7 E CA 0.793 57.139 56.400 -0.089 0.000 0.799 7 E CB 0.172 29.826 29.700 -0.077 0.000 0.752 7 E HN -0.016 nan 8.360 nan 0.000 0.449 8 K N 0.383 120.733 120.400 -0.084 0.000 2.044 8 K HA -0.136 4.184 4.320 0.000 0.000 0.210 8 K C 2.295 178.849 176.600 -0.077 0.000 1.049 8 K CA 1.285 57.521 56.287 -0.084 0.000 0.927 8 K CB -0.431 32.039 32.500 -0.048 0.000 0.713 8 K HN 0.023 nan 8.250 nan 0.000 0.443 9 S N 0.894 116.563 115.700 -0.051 0.000 2.359 9 S HA -0.219 4.251 4.470 0.000 0.000 0.222 9 S C 2.109 176.688 174.600 -0.035 0.000 1.038 9 S CA 1.572 59.755 58.200 -0.029 0.000 1.051 9 S CB -0.429 62.760 63.200 -0.019 0.000 0.944 9 S HN 0.493 nan 8.310 nan 0.000 0.433 10 A N 1.443 124.225 122.820 -0.063 0.000 1.859 10 A HA -0.121 4.199 4.320 0.000 0.000 0.217 10 A C 2.355 179.882 177.584 -0.095 0.000 1.198 10 A CA 2.020 54.016 52.037 -0.068 0.000 0.629 10 A CB -1.282 17.657 19.000 -0.103 0.000 0.830 10 A HN 0.316 nan 8.150 nan 0.000 0.446 11 V N 0.460 120.225 119.914 -0.248 0.000 2.221 11 V HA -0.317 3.803 4.120 0.000 0.000 0.244 11 V C 2.965 179.037 176.094 -0.036 0.000 1.043 11 V CA 2.899 64.949 62.300 -0.416 0.000 0.996 11 V CB -1.676 29.844 31.823 -0.505 0.000 0.636 11 V HN 0.848 nan 8.190 nan 0.000 0.454 12 T N -1.329 113.212 114.554 -0.021 0.000 2.996 12 T HA -0.100 4.250 4.350 0.000 0.000 0.271 12 T C 1.513 176.303 174.700 0.150 0.000 1.126 12 T CA 1.561 63.715 62.100 0.091 0.000 1.103 12 T CB -0.336 68.556 68.868 0.041 0.000 0.870 12 T HN 0.539 nan 8.240 nan 0.000 0.528 13 A N 0.836 123.723 122.820 0.111 0.000 1.924 13 A HA 0.414 4.734 4.320 0.000 0.000 0.211 13 A C 2.323 179.994 177.584 0.146 0.000 1.198 13 A CA 0.178 52.282 52.037 0.112 0.000 0.657 13 A CB -0.477 18.563 19.000 0.067 0.000 0.852 13 A HN 0.426 nan 8.150 nan 0.000 0.454 14 L N -1.119 120.194 121.223 0.150 0.000 2.056 14 L HA -0.142 4.198 4.340 0.000 0.000 0.207 14 L C 2.315 179.297 176.870 0.188 0.000 1.078 14 L CA 1.532 56.408 54.840 0.061 0.000 0.749 14 L CB -0.832 41.300 42.059 0.123 0.000 0.901 14 L HN 0.757 nan 8.230 nan 0.000 0.433 15 W N 0.699 122.083 121.300 0.140 0.000 2.421 15 W HA -0.139 4.521 4.660 0.000 0.000 0.270 15 W C 1.894 178.488 176.519 0.124 0.000 1.233 15 W CA 1.007 58.441 57.345 0.148 0.000 1.226 15 W CB -0.030 29.534 29.460 0.173 0.000 1.121 15 W HN 0.216 nan 8.180 nan 0.000 0.579 16 G N 0.944 109.892 108.800 0.247 0.000 2.433 16 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 16 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 16 G C 1.022 175.973 174.900 0.086 0.000 1.186 16 G CA 0.499 45.688 45.100 0.149 0.000 0.779 16 G HN 0.193 nan 8.290 nan 0.000 0.543 17 K N 0.818 121.309 120.400 0.152 0.000 3.226 17 K HA 0.341 4.661 4.320 0.000 0.000 0.268 17 K C -0.397 176.291 176.600 0.147 0.000 1.217 17 K CA -0.344 56.040 56.287 0.161 0.000 1.242 17 K CB 0.754 33.416 32.500 0.269 0.000 1.389 17 K HN 0.235 nan 8.250 nan 0.000 0.406 18 V N -1.330 118.560 119.914 -0.039 0.000 2.513 18 V HA 0.246 4.366 4.120 0.000 0.000 0.299 18 V C -0.333 175.626 176.094 -0.226 0.000 1.035 18 V CA -0.945 61.245 62.300 -0.182 0.000 0.889 18 V CB 1.551 33.063 31.823 -0.519 0.000 0.988 18 V HN 0.400 nan 8.190 nan 0.000 0.440 19 N N 3.832 122.396 118.700 -0.226 0.000 2.819 19 N HA 0.116 4.856 4.740 0.000 0.000 0.284 19 N C 1.184 176.580 175.510 -0.190 0.000 1.196 19 N CA 0.179 53.125 53.050 -0.173 0.000 1.114 19 N CB 0.577 38.977 38.487 -0.145 0.000 1.437 19 N HN 0.928 nan 8.380 nan 0.000 0.518 20 V N -0.907 118.891 119.914 -0.193 0.000 3.133 20 V HA -0.213 3.907 4.120 0.000 0.000 0.273 20 V C 0.416 176.451 176.094 -0.099 0.000 1.195 20 V CA 1.499 63.697 62.300 -0.170 0.000 1.194 20 V CB -0.505 31.248 31.823 -0.117 0.000 0.816 20 V HN 0.552 nan 8.190 nan 0.000 0.548 21 D N -1.429 118.915 120.400 -0.092 0.000 2.473 21 D HA 0.150 4.790 4.640 0.000 0.000 0.230 21 D C 1.857 178.119 176.300 -0.063 0.000 1.097 21 D CA 0.322 54.288 54.000 -0.057 0.000 0.861 21 D CB 0.527 41.301 40.800 -0.044 0.000 1.114 21 D HN 0.437 nan 8.370 nan 0.000 0.500 22 E N 0.496 120.636 120.200 -0.100 0.000 2.022 22 E HA -0.002 4.349 4.350 0.000 0.000 0.193 22 E C 2.237 178.754 176.600 -0.138 0.000 0.969 22 E CA 0.383 56.720 56.400 -0.106 0.000 0.834 22 E CB -0.558 29.068 29.700 -0.123 0.000 0.798 22 E HN -0.159 nan 8.360 nan 0.000 0.467 23 V N 1.232 120.998 119.914 -0.246 0.000 2.233 23 V HA -0.392 3.728 4.120 0.000 0.000 0.256 23 V C 2.244 178.265 176.094 -0.122 0.000 1.069 23 V CA 2.471 64.618 62.300 -0.255 0.000 1.054 23 V CB -1.690 29.933 31.823 -0.334 0.000 0.664 23 V HN 0.530 nan 8.190 nan 0.000 0.453 24 G N 0.077 108.830 108.800 -0.079 0.000 2.766 24 G HA2 -0.327 3.633 3.960 0.000 0.000 0.222 24 G HA3 -0.327 3.633 3.960 0.000 0.000 0.222 24 G C 1.506 176.425 174.900 0.032 0.000 1.225 24 G CA 1.498 46.608 45.100 0.018 0.000 0.784 24 G HN 0.803 nan 8.290 nan 0.000 0.631 25 G N -0.369 108.440 108.800 0.015 0.000 2.598 25 G HA2 0.055 4.015 3.960 0.000 0.000 0.215 25 G HA3 0.055 4.015 3.960 0.000 0.000 0.215 25 G C 1.486 176.387 174.900 0.002 0.000 1.131 25 G CA 1.067 46.181 45.100 0.022 0.000 0.785 25 G HN 0.578 nan 8.290 nan 0.000 0.539 26 E N 0.060 120.251 120.200 -0.015 0.000 2.170 26 E HA 0.153 4.503 4.350 0.000 0.000 0.191 26 E C 2.677 179.269 176.600 -0.013 0.000 0.981 26 E CA 0.606 57.000 56.400 -0.010 0.000 0.830 26 E CB -0.033 29.665 29.700 -0.004 0.000 0.775 26 E HN 0.306 nan 8.360 nan 0.000 0.470 27 A N 1.202 124.013 122.820 -0.015 0.000 1.855 27 A HA -0.137 4.183 4.320 0.000 0.000 0.215 27 A C 2.086 179.679 177.584 0.015 0.000 1.191 27 A CA 1.068 53.104 52.037 -0.002 0.000 0.613 27 A CB -0.625 18.375 19.000 -0.000 0.000 0.829 27 A HN 0.364 nan 8.150 nan 0.000 0.442 28 L N 0.268 121.504 121.223 0.022 0.000 2.141 28 L HA 0.028 4.368 4.340 0.000 0.000 0.209 28 L C 2.221 179.048 176.870 -0.072 0.000 1.094 28 L CA 2.084 56.916 54.840 -0.013 0.000 0.763 28 L CB -1.137 40.921 42.059 -0.001 0.000 0.908 28 L HN 0.293 nan 8.230 nan 0.000 0.437 29 G N -0.654 108.118 108.800 -0.046 0.000 2.434 29 G HA2 -0.244 3.716 3.960 0.000 0.000 0.214 29 G HA3 -0.244 3.716 3.960 0.000 0.000 0.214 29 G C 1.737 176.593 174.900 -0.073 0.000 1.202 29 G CA 0.625 45.691 45.100 -0.058 0.000 0.788 29 G HN 0.368 nan 8.290 nan 0.000 0.539 30 R N -0.285 120.178 120.500 -0.062 0.000 2.127 30 R HA 0.061 4.401 4.340 0.000 0.000 0.238 30 R C 2.454 178.688 176.300 -0.110 0.000 1.134 30 R CA 0.686 56.732 56.100 -0.090 0.000 0.975 30 R CB -0.404 29.853 30.300 -0.072 0.000 0.865 30 R HN 0.287 nan 8.270 nan 0.000 0.447 31 L N 0.901 122.095 121.223 -0.048 0.000 2.046 31 L HA -0.161 4.179 4.340 0.000 0.000 0.208 31 L C 1.827 178.650 176.870 -0.078 0.000 1.077 31 L CA 1.799 56.647 54.840 0.014 0.000 0.747 31 L CB -0.351 41.740 42.059 0.053 0.000 0.896 31 L HN 0.302 nan 8.230 nan 0.000 0.432 32 L N -1.200 119.952 121.223 -0.118 0.000 2.156 32 L HA -0.144 4.196 4.340 0.000 0.000 0.208 32 L C 2.442 179.220 176.870 -0.153 0.000 1.095 32 L CA 0.451 55.209 54.840 -0.137 0.000 0.770 32 L CB -0.356 41.618 42.059 -0.141 0.000 0.914 32 L HN 0.091 nan 8.230 nan 0.000 0.439 33 V N -1.258 118.561 119.914 -0.158 0.000 2.535 33 V HA -0.129 3.991 4.120 0.000 0.000 0.246 33 V C 2.222 178.173 176.094 -0.238 0.000 1.045 33 V CA 0.928 63.133 62.300 -0.159 0.000 1.058 33 V CB 0.418 32.165 31.823 -0.126 0.000 0.689 33 V HN 0.148 nan 8.190 nan 0.000 0.461 34 V N -1.477 118.215 119.914 -0.369 0.000 2.535 34 V HA -0.040 4.081 4.120 0.000 0.000 0.246 34 V C 0.746 176.334 176.094 -0.842 0.000 1.045 34 V CA 1.127 63.056 62.300 -0.618 0.000 1.058 34 V CB -0.339 30.986 31.823 -0.830 0.000 0.689 34 V HN 0.592 nan 8.190 nan 0.000 0.461 35 Y N 0.933 120.985 120.300 -0.413 0.000 2.836 35 Y HA 0.355 4.905 4.550 0.000 0.000 0.359 35 Y C -1.268 174.029 175.900 -1.005 0.000 1.060 35 Y CA -3.385 54.123 58.100 -0.987 0.000 1.161 35 Y CB -0.113 37.675 38.460 -1.120 0.000 1.225 35 Y HN 0.160 nan 8.280 nan 0.000 0.621 36 P HA -0.282 nan 4.420 nan 0.000 0.220 36 P C 1.304 178.554 177.300 -0.083 0.000 1.155 36 P CA 2.422 65.421 63.100 -0.168 0.000 0.880 36 P CB -0.068 31.628 31.700 -0.006 0.000 0.790 37 W N 1.413 122.791 121.300 0.129 0.000 2.389 37 W HA -0.143 4.518 4.660 0.000 0.000 0.267 37 W C 1.747 178.373 176.519 0.178 0.000 1.219 37 W CA 1.802 59.216 57.345 0.114 0.000 1.189 37 W CB -2.634 26.889 29.460 0.106 0.000 1.129 37 W HN 0.033 nan 8.180 nan 0.000 0.581 38 T N -1.802 112.656 114.554 -0.159 0.000 3.007 38 T HA -0.162 4.188 4.350 0.000 0.000 0.270 38 T C 1.549 176.456 174.700 0.346 0.000 1.107 38 T CA 1.497 63.717 62.100 0.200 0.000 1.118 38 T CB -0.529 68.359 68.868 0.034 0.000 0.889 38 T HN 0.487 nan 8.240 nan 0.000 0.506 39 Q N 0.789 120.683 119.800 0.157 0.000 2.170 39 Q HA -0.074 4.266 4.340 0.000 0.000 0.203 39 Q C 2.463 178.545 176.000 0.136 0.000 0.976 39 Q CA 1.275 57.171 55.803 0.155 0.000 0.858 39 Q CB -0.323 28.453 28.738 0.063 0.000 0.907 39 Q HN 0.623 nan 8.270 nan 0.000 0.433 40 R N 0.458 120.978 120.500 0.034 0.000 2.153 40 R HA -0.208 4.132 4.340 0.000 0.000 0.252 40 R C 1.395 177.520 176.300 -0.292 0.000 1.158 40 R CA 1.694 57.689 56.100 -0.175 0.000 0.975 40 R CB -0.228 29.871 30.300 -0.335 0.000 0.871 40 R HN 0.226 nan 8.270 nan 0.000 0.450 41 F N -1.090 118.861 119.950 0.001 0.000 2.615 41 F HA 0.100 4.627 4.527 0.000 0.000 0.297 41 F C 0.474 175.970 175.800 -0.508 0.000 1.124 41 F CA 0.312 58.167 58.000 -0.242 0.000 1.451 41 F CB 0.323 39.116 39.000 -0.345 0.000 1.103 41 F HN -0.090 nan 8.300 nan 0.000 0.569 42 F N -0.265 119.625 119.950 -0.099 0.000 2.739 42 F HA 0.299 4.827 4.527 0.000 0.000 0.345 42 F C 1.247 176.907 175.800 -0.232 0.000 1.373 42 F CA -0.546 57.208 58.000 -0.410 0.000 1.160 42 F CB -0.049 38.509 39.000 -0.738 0.000 1.137 42 F HN -0.193 nan 8.300 nan 0.000 0.524 43 E N 0.045 120.255 120.200 0.017 0.000 2.299 43 E HA -0.077 4.273 4.350 0.000 0.000 0.193 43 E C 2.093 178.761 176.600 0.112 0.000 0.998 43 E CA 0.744 57.181 56.400 0.061 0.000 0.851 43 E CB 0.107 29.820 29.700 0.021 0.000 0.795 43 E HN 0.399 nan 8.360 nan 0.000 0.492 44 S N -0.693 115.081 115.700 0.123 0.000 2.603 44 S HA 0.050 4.520 4.470 0.000 0.000 0.229 44 S C 1.675 176.502 174.600 0.380 0.000 0.972 44 S CA 0.103 58.421 58.200 0.196 0.000 0.935 44 S CB -0.613 62.687 63.200 0.166 0.000 0.769 44 S HN 0.200 nan 8.310 nan 0.000 0.536 45 F N 1.946 121.933 119.950 0.062 0.000 2.569 45 F HA 0.357 4.885 4.527 0.000 0.000 0.295 45 F C 1.834 177.651 175.800 0.029 0.000 1.115 45 F CA 0.145 58.170 58.000 0.043 0.000 1.450 45 F CB 0.272 39.307 39.000 0.057 0.000 1.107 45 F HN 0.591 nan 8.300 nan 0.000 0.563 46 G N 0.092 109.024 108.800 0.219 0.000 2.280 46 G HA2 -0.166 3.794 3.960 0.000 0.000 0.277 46 G HA3 -0.166 3.794 3.960 0.000 0.000 0.277 46 G C -1.754 173.204 174.900 0.097 0.000 1.288 46 G CA -0.853 44.319 45.100 0.119 0.000 1.075 46 G HN -0.059 nan 8.290 nan 0.000 0.480 47 D N 0.830 121.269 120.400 0.064 0.000 2.343 47 D HA 0.446 5.086 4.640 0.000 0.000 0.255 47 D C 1.185 177.514 176.300 0.047 0.000 1.187 47 D CA -0.006 54.022 54.000 0.048 0.000 0.875 47 D CB 0.627 41.445 40.800 0.031 0.000 1.136 47 D HN 0.419 nan 8.370 nan 0.000 0.469 48 L N 2.833 124.081 121.223 0.043 0.000 3.168 48 L HA 0.074 4.414 4.340 0.000 0.000 0.277 48 L C 1.891 178.769 176.870 0.014 0.000 1.245 48 L CA -0.226 54.633 54.840 0.032 0.000 1.035 48 L CB 0.204 42.287 42.059 0.040 0.000 1.399 48 L HN 0.275 nan 8.230 nan 0.000 0.580 49 S N -1.402 114.307 115.700 0.014 0.000 2.447 49 S HA -0.060 4.410 4.470 0.000 0.000 0.233 49 S C 1.120 175.719 174.600 -0.002 0.000 1.006 49 S CA 0.686 58.891 58.200 0.007 0.000 0.957 49 S CB -0.562 62.644 63.200 0.010 0.000 0.773 49 S HN 0.503 nan 8.310 nan 0.000 0.507 50 T N -1.494 113.058 114.554 -0.003 0.000 2.829 50 T HA 0.565 4.915 4.350 0.000 0.000 0.280 50 T C -2.461 172.229 174.700 -0.016 0.000 0.999 50 T CA -2.125 59.969 62.100 -0.010 0.000 0.983 50 T CB 1.911 70.774 68.868 -0.007 0.000 0.968 50 T HN -0.207 nan 8.240 nan 0.000 0.446 51 P HA -0.163 nan 4.420 nan 0.000 0.215 51 P C 1.297 178.582 177.300 -0.025 0.000 1.163 51 P CA 1.201 64.281 63.100 -0.035 0.000 0.894 51 P CB 0.083 31.758 31.700 -0.042 0.000 0.791 52 D N -0.868 119.520 120.400 -0.020 0.000 2.116 52 D HA -0.178 4.462 4.640 0.000 0.000 0.193 52 D C 1.887 178.182 176.300 -0.010 0.000 0.998 52 D CA 1.785 55.777 54.000 -0.015 0.000 0.836 52 D CB -0.442 40.350 40.800 -0.013 0.000 0.951 52 D HN 0.103 nan 8.370 nan 0.000 0.449 53 A N 0.499 123.316 122.820 -0.006 0.000 2.067 53 A HA -0.065 4.255 4.320 0.000 0.000 0.219 53 A C 2.468 180.055 177.584 0.005 0.000 1.158 53 A CA 0.772 52.809 52.037 0.001 0.000 0.661 53 A CB -0.261 18.742 19.000 0.006 0.000 0.801 53 A HN 0.123 nan 8.150 nan 0.000 0.452 54 V N -0.398 119.515 119.914 -0.001 0.000 2.331 54 V HA -0.178 3.942 4.120 0.000 0.000 0.242 54 V C 2.606 178.697 176.094 -0.004 0.000 1.034 54 V CA 1.684 63.985 62.300 0.000 0.000 1.027 54 V CB -0.557 31.254 31.823 -0.020 0.000 0.667 54 V HN 0.456 nan 8.190 nan 0.000 0.457 55 M N 0.786 120.377 119.600 -0.014 0.000 2.080 55 M HA -0.101 4.379 4.480 0.000 0.000 0.260 55 M C 2.272 178.567 176.300 -0.008 0.000 1.068 55 M CA 2.221 57.514 55.300 -0.013 0.000 1.109 55 M CB -1.906 30.685 32.600 -0.015 0.000 1.342 55 M HN 0.435 nan 8.290 nan 0.000 0.405 56 G N 0.203 108.998 108.800 -0.009 0.000 2.484 56 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 56 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 56 G C 0.839 175.730 174.900 -0.014 0.000 1.130 56 G CA -0.120 44.974 45.100 -0.011 0.000 0.784 56 G HN 0.490 nan 8.290 nan 0.000 0.543 57 N N 1.561 120.255 118.700 -0.010 0.000 2.301 57 N HA -0.022 4.719 4.740 0.000 0.000 0.267 57 N C -0.980 174.500 175.510 -0.049 0.000 1.304 57 N CA -0.793 52.245 53.050 -0.021 0.000 0.851 57 N CB 1.610 40.102 38.487 0.008 0.000 1.070 57 N HN 0.041 nan 8.380 nan 0.000 0.483 58 P HA -0.156 nan 4.420 nan 0.000 0.218 58 P C 0.844 178.064 177.300 -0.134 0.000 1.148 58 P CA 1.276 64.328 63.100 -0.080 0.000 0.822 58 P CB 0.380 32.038 31.700 -0.069 0.000 0.784 59 K N -0.176 120.052 120.400 -0.286 0.000 2.031 59 K HA -0.015 4.305 4.320 0.000 0.000 0.205 59 K C 2.197 178.588 176.600 -0.348 0.000 1.049 59 K CA 0.777 56.711 56.287 -0.589 0.000 0.939 59 K CB -1.172 30.409 32.500 -1.533 0.000 0.717 59 K HN 0.056 nan 8.250 nan 0.000 0.438 60 V N 2.190 122.019 119.914 -0.142 0.000 2.568 60 V HA -0.242 3.878 4.120 0.000 0.000 0.253 60 V C 2.077 178.220 176.094 0.082 0.000 1.072 60 V CA 1.749 64.115 62.300 0.109 0.000 1.084 60 V CB -0.396 31.473 31.823 0.076 0.000 0.676 60 V HN 0.340 nan 8.190 nan 0.000 0.469 61 K N -0.440 119.977 120.400 0.029 0.000 2.262 61 K HA 0.149 4.470 4.320 0.000 0.000 0.200 61 K C 2.242 178.874 176.600 0.054 0.000 1.049 61 K CA 0.975 57.281 56.287 0.032 0.000 0.979 61 K CB -0.152 32.349 32.500 0.002 0.000 0.773 61 K HN 0.448 nan 8.250 nan 0.000 0.474 62 A N 0.925 123.785 122.820 0.067 0.000 1.897 62 A HA -0.132 4.188 4.320 0.000 0.000 0.215 62 A C 1.457 179.103 177.584 0.103 0.000 1.181 62 A CA 1.348 53.428 52.037 0.072 0.000 0.620 62 A CB -0.516 18.527 19.000 0.072 0.000 0.821 62 A HN 0.228 nan 8.150 nan 0.000 0.443 63 H N -0.834 118.294 119.070 0.097 0.000 2.551 63 H HA 0.174 4.730 4.556 0.000 0.000 0.266 63 H C 2.173 177.605 175.328 0.174 0.000 0.964 63 H CA 0.497 56.661 56.048 0.193 0.000 1.180 63 H CB -0.176 29.820 29.762 0.390 0.000 1.408 63 H HN 0.458 nan 8.280 nan 0.000 0.563 64 G N 0.480 109.420 108.800 0.233 0.000 2.421 64 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 64 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 64 G C 1.464 176.442 174.900 0.131 0.000 1.143 64 G CA 0.365 45.562 45.100 0.161 0.000 0.784 64 G HN 0.307 nan 8.290 nan 0.000 0.541 65 K N -0.191 120.266 120.400 0.095 0.000 2.228 65 K HA 0.120 4.440 4.320 0.000 0.000 0.202 65 K C 2.277 178.930 176.600 0.088 0.000 1.051 65 K CA 0.602 56.930 56.287 0.069 0.000 0.960 65 K CB 0.076 32.593 32.500 0.029 0.000 0.743 65 K HN 0.033 nan 8.250 nan 0.000 0.458 66 K N 0.830 121.281 120.400 0.085 0.000 2.097 66 K HA -0.056 4.265 4.320 0.000 0.000 0.205 66 K C 1.716 178.394 176.600 0.129 0.000 1.050 66 K CA 0.975 57.304 56.287 0.069 0.000 0.938 66 K CB -0.153 32.355 32.500 0.014 0.000 0.718 66 K HN -0.105 nan 8.250 nan 0.000 0.442 67 V N 0.621 120.651 119.914 0.193 0.000 2.283 67 V HA -0.170 3.950 4.120 0.000 0.000 0.243 67 V C 2.139 178.433 176.094 0.333 0.000 1.039 67 V CA 1.512 63.959 62.300 0.245 0.000 1.016 67 V CB -0.446 31.555 31.823 0.298 0.000 0.650 67 V HN 0.284 nan 8.190 nan 0.000 0.449 68 L N 1.196 122.622 121.223 0.337 0.000 2.349 68 L HA -0.061 4.279 4.340 0.000 0.000 0.220 68 L C 2.098 179.213 176.870 0.410 0.000 1.130 68 L CA 1.964 57.055 54.840 0.418 0.000 0.791 68 L CB -0.763 41.420 42.059 0.207 0.000 0.918 68 L HN 0.296 nan 8.230 nan 0.000 0.444 69 G N -1.587 107.367 108.800 0.257 0.000 2.430 69 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 69 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 69 G C 1.543 176.535 174.900 0.153 0.000 1.146 69 G CA 0.468 45.680 45.100 0.187 0.000 0.793 69 G HN 0.534 nan 8.290 nan 0.000 0.537 70 A N 0.198 123.099 122.820 0.137 0.000 1.970 70 A HA 0.293 4.613 4.320 0.000 0.000 0.216 70 A C 2.059 179.741 177.584 0.164 0.000 1.170 70 A CA 0.633 52.694 52.037 0.040 0.000 0.645 70 A CB -0.406 18.625 19.000 0.052 0.000 0.816 70 A HN 0.294 nan 8.150 nan 0.000 0.447 71 F N 0.472 120.568 119.950 0.244 0.000 2.186 71 F HA -0.124 4.403 4.527 0.000 0.000 0.299 71 F C 2.740 178.539 175.800 -0.002 0.000 1.090 71 F CA 1.515 59.604 58.000 0.148 0.000 1.307 71 F CB 0.052 39.159 39.000 0.178 0.000 1.019 71 F HN 0.153 nan 8.300 nan 0.000 0.489 72 S N -0.698 115.222 115.700 0.367 0.000 2.387 72 S HA -0.201 4.270 4.470 0.000 0.000 0.226 72 S C 1.617 176.260 174.600 0.071 0.000 1.026 72 S CA 1.245 59.599 58.200 0.258 0.000 0.972 72 S CB -0.323 63.212 63.200 0.558 0.000 0.814 72 S HN 0.311 nan 8.310 nan 0.000 0.477 73 D N 0.994 121.418 120.400 0.040 0.000 2.309 73 D HA -0.014 4.626 4.640 0.000 0.000 0.212 73 D C 1.781 177.996 176.300 -0.142 0.000 0.968 73 D CA 0.922 54.840 54.000 -0.138 0.000 0.882 73 D CB -0.370 40.274 40.800 -0.260 0.000 0.918 73 D HN 0.432 nan 8.370 nan 0.000 0.503 74 G N -0.312 108.520 108.800 0.054 0.000 2.459 74 G HA2 -0.043 3.917 3.960 0.000 0.000 0.213 74 G HA3 -0.043 3.917 3.960 0.000 0.000 0.213 74 G C 1.725 176.628 174.900 0.005 0.000 1.155 74 G CA -0.106 45.082 45.100 0.147 0.000 0.811 74 G HN 0.295 nan 8.290 nan 0.000 0.534 75 L N 0.785 121.955 121.223 -0.089 0.000 2.201 75 L HA 0.011 4.351 4.340 0.000 0.000 0.212 75 L C 3.247 180.083 176.870 -0.057 0.000 1.105 75 L CA 0.807 55.550 54.840 -0.163 0.000 0.775 75 L CB -0.272 41.544 42.059 -0.405 0.000 0.913 75 L HN 0.315 nan 8.230 nan 0.000 0.440 76 A N -0.918 121.905 122.820 0.005 0.000 1.897 76 A HA -0.125 4.195 4.320 0.000 0.000 0.215 76 A C 1.270 179.011 177.584 0.261 0.000 1.181 76 A CA 0.922 53.030 52.037 0.119 0.000 0.620 76 A CB -0.466 18.602 19.000 0.114 0.000 0.821 76 A HN 0.509 nan 8.150 nan 0.000 0.443 77 H N -0.130 118.920 119.070 -0.033 0.000 2.476 77 H HA 0.239 4.795 4.556 0.000 0.000 0.256 77 H C 0.099 175.398 175.328 -0.048 0.000 1.321 77 H CA -0.759 55.269 56.048 -0.033 0.000 1.056 77 H CB 0.387 30.132 29.762 -0.027 0.000 1.643 77 H HN 0.134 nan 8.280 nan 0.000 0.541 78 L N 1.177 122.412 121.223 0.019 0.000 2.814 78 L HA -0.127 4.213 4.340 0.000 0.000 0.248 78 L C 0.717 177.517 176.870 -0.116 0.000 1.169 78 L CA 1.329 56.103 54.840 -0.110 0.000 0.872 78 L CB -0.490 41.481 42.059 -0.148 0.000 1.029 78 L HN 0.589 nan 8.230 nan 0.000 0.452 79 D N -1.127 119.263 120.400 -0.017 0.000 2.431 79 D HA -0.038 4.602 4.640 0.000 0.000 0.235 79 D C 0.771 177.085 176.300 0.024 0.000 0.980 79 D CA 0.381 54.385 54.000 0.006 0.000 0.912 79 D CB 0.385 41.181 40.800 -0.008 0.000 1.056 79 D HN 0.207 nan 8.370 nan 0.000 0.494 80 N N 0.777 119.505 118.700 0.047 0.000 2.806 80 N HA 0.186 4.926 4.740 0.000 0.000 0.315 80 N C 1.164 176.728 175.510 0.091 0.000 1.738 80 N CA -0.032 53.050 53.050 0.054 0.000 0.993 80 N CB 0.176 38.692 38.487 0.048 0.000 1.324 80 N HN -0.057 nan 8.380 nan 0.000 0.493 81 L N -0.522 120.744 121.223 0.071 0.000 2.129 81 L HA -0.201 4.139 4.340 0.000 0.000 0.212 81 L C 2.098 179.051 176.870 0.137 0.000 1.087 81 L CA 0.987 55.896 54.840 0.116 0.000 0.757 81 L CB -0.266 41.761 42.059 -0.053 0.000 0.896 81 L HN 0.234 nan 8.230 nan 0.000 0.434 82 K N 0.601 121.025 120.400 0.040 0.000 2.057 82 K HA -0.099 4.221 4.320 0.000 0.000 0.207 82 K C 1.984 178.612 176.600 0.046 0.000 1.049 82 K CA 1.537 57.819 56.287 -0.007 0.000 0.931 82 K CB -0.717 31.706 32.500 -0.128 0.000 0.714 82 K HN 0.321 nan 8.250 nan 0.000 0.440 83 G N -1.844 106.987 108.800 0.051 0.000 2.595 83 G HA2 -0.088 3.872 3.960 0.000 0.000 0.213 83 G HA3 -0.088 3.872 3.960 0.000 0.000 0.213 83 G C 1.317 176.240 174.900 0.038 0.000 1.141 83 G CA 0.577 45.705 45.100 0.046 0.000 0.806 83 G HN 0.270 nan 8.290 nan 0.000 0.530 84 T N 0.762 115.352 114.554 0.059 0.000 2.962 84 T HA 0.012 4.362 4.350 0.000 0.000 0.270 84 T C 0.843 175.348 174.700 -0.325 0.000 1.088 84 T CA 0.668 62.709 62.100 -0.099 0.000 1.127 84 T CB -0.224 68.604 68.868 -0.066 0.000 0.883 84 T HN 0.255 nan 8.240 nan 0.000 0.493 85 F N -0.193 119.702 119.950 -0.092 0.000 2.764 85 F HA 0.590 5.117 4.527 0.000 0.000 0.310 85 F C 1.586 177.340 175.800 -0.078 0.000 1.124 85 F CA -1.037 56.892 58.000 -0.119 0.000 1.252 85 F CB -0.390 38.497 39.000 -0.189 0.000 1.010 85 F HN 0.017 nan 8.300 nan 0.000 0.518 86 A N 0.605 123.476 122.820 0.084 0.000 1.834 86 A HA -0.248 4.072 4.320 0.000 0.000 0.216 86 A C 2.465 180.071 177.584 0.036 0.000 1.203 86 A CA 2.927 55.005 52.037 0.069 0.000 0.621 86 A CB -1.292 17.738 19.000 0.050 0.000 0.841 86 A HN 0.399 nan 8.150 nan 0.000 0.446 87 T N -1.765 112.793 114.554 0.006 0.000 2.788 87 T HA -0.090 4.260 4.350 0.000 0.000 0.268 87 T C 1.846 176.555 174.700 0.015 0.000 1.044 87 T CA 1.447 63.544 62.100 -0.004 0.000 1.139 87 T CB -0.584 68.272 68.868 -0.021 0.000 0.867 87 T HN 0.247 nan 8.240 nan 0.000 0.454 88 L N 0.776 122.015 121.223 0.027 0.000 2.261 88 L HA -0.070 4.270 4.340 0.000 0.000 0.216 88 L C 2.920 179.893 176.870 0.173 0.000 1.114 88 L CA 1.391 56.291 54.840 0.098 0.000 0.777 88 L CB -0.424 41.678 42.059 0.072 0.000 0.910 88 L HN 0.434 nan 8.230 nan 0.000 0.440 89 S N -0.823 114.923 115.700 0.077 0.000 2.425 89 S HA -0.098 4.372 4.470 0.000 0.000 0.225 89 S C 1.653 176.248 174.600 -0.009 0.000 1.024 89 S CA 0.587 58.816 58.200 0.047 0.000 0.951 89 S CB 0.082 63.308 63.200 0.043 0.000 0.796 89 S HN 0.475 nan 8.310 nan 0.000 0.498 90 E N 1.013 121.192 120.200 -0.034 0.000 2.076 90 E HA -0.027 4.323 4.350 0.000 0.000 0.190 90 E C 2.067 178.619 176.600 -0.079 0.000 0.979 90 E CA 0.635 56.976 56.400 -0.099 0.000 0.807 90 E CB -0.252 29.407 29.700 -0.069 0.000 0.761 90 E HN 0.367 nan 8.360 nan 0.000 0.454 91 L N 1.031 122.238 121.223 -0.027 0.000 1.990 91 L HA -0.257 4.083 4.340 0.000 0.000 0.213 91 L C 2.131 178.937 176.870 -0.107 0.000 1.072 91 L CA 2.076 56.873 54.840 -0.072 0.000 0.755 91 L CB -0.465 41.554 42.059 -0.066 0.000 0.889 91 L HN 0.243 nan 8.230 nan 0.000 0.432 92 H N -1.819 117.236 119.070 -0.025 0.000 2.421 92 H HA -0.180 4.376 4.556 0.000 0.000 0.298 92 H C 2.334 177.719 175.328 0.095 0.000 1.087 92 H CA 1.806 57.902 56.048 0.081 0.000 1.330 92 H CB -0.258 29.667 29.762 0.271 0.000 1.388 92 H HN 0.494 nan 8.280 nan 0.000 0.526 93 C N 0.461 119.746 119.300 -0.025 0.000 2.739 93 C HA -0.062 4.398 4.460 0.000 0.000 0.285 93 C C 2.017 176.923 174.990 -0.139 0.000 1.301 93 C CA 0.804 59.588 59.018 -0.391 0.000 1.700 93 C CB -0.425 26.575 27.740 -1.234 0.000 2.147 93 C HN 0.533 nan 8.230 nan 0.000 0.510 94 D N 0.437 120.742 120.400 -0.158 0.000 2.312 94 D HA -0.026 4.614 4.640 0.000 0.000 0.211 94 D C 2.000 178.237 176.300 -0.105 0.000 0.964 94 D CA 0.959 54.918 54.000 -0.068 0.000 0.877 94 D CB -0.205 40.550 40.800 -0.074 0.000 0.924 94 D HN 0.509 nan 8.370 nan 0.000 0.515 95 K N -0.406 119.846 120.400 -0.246 0.000 2.412 95 K HA 0.266 4.586 4.320 0.000 0.000 0.201 95 K C 2.093 178.301 176.600 -0.653 0.000 1.275 95 K CA 0.056 56.121 56.287 -0.370 0.000 0.910 95 K CB 0.041 32.421 32.500 -0.201 0.000 1.346 95 K HN 0.110 nan 8.250 nan 0.000 0.490 96 L N 0.185 121.152 121.223 -0.426 0.000 2.341 96 L HA 0.066 4.406 4.340 0.000 0.000 0.214 96 L C -0.192 176.635 176.870 -0.073 0.000 1.115 96 L CA 0.582 55.257 54.840 -0.275 0.000 0.820 96 L CB -0.679 41.221 42.059 -0.266 0.000 0.944 96 L HN 0.421 nan 8.230 nan 0.000 0.452 97 H N -2.321 116.848 119.070 0.166 0.000 2.839 97 H HA -0.112 4.444 4.556 0.000 0.000 0.298 97 H C -0.233 175.268 175.328 0.289 0.000 1.224 97 H CA -0.251 55.950 56.048 0.255 0.000 1.144 97 H CB -2.075 27.845 29.762 0.264 0.000 1.372 97 H HN 0.076 nan 8.280 nan 0.000 0.408 98 V N 0.907 120.885 119.914 0.107 0.000 2.498 98 V HA 0.039 4.159 4.120 0.000 0.000 0.279 98 V C 0.889 176.907 176.094 -0.126 0.000 1.048 98 V CA -0.132 61.999 62.300 -0.282 0.000 0.967 98 V CB 1.431 33.025 31.823 -0.382 0.000 0.988 98 V HN 0.331 nan 8.190 nan 0.000 0.473 99 D N 5.943 126.239 120.400 -0.172 0.000 2.390 99 D HA 0.191 4.831 4.640 0.000 0.000 0.249 99 D C -1.534 174.345 176.300 -0.703 0.000 1.144 99 D CA -1.116 52.713 54.000 -0.285 0.000 0.880 99 D CB 1.598 42.322 40.800 -0.127 0.000 1.182 99 D HN 0.297 nan 8.370 nan 0.000 0.451 100 P HA -0.195 nan 4.420 nan 0.000 0.217 100 P C 1.037 177.940 177.300 -0.661 0.000 1.148 100 P CA 0.698 63.153 63.100 -1.075 0.000 0.828 100 P CB 0.218 31.503 31.700 -0.692 0.000 0.783 101 E N -0.277 119.688 120.200 -0.391 0.000 2.097 101 E HA -0.214 4.136 4.350 0.000 0.000 0.196 101 E C 1.688 178.170 176.600 -0.196 0.000 1.000 101 E CA 1.102 57.373 56.400 -0.215 0.000 0.804 101 E CB -0.728 28.885 29.700 -0.146 0.000 0.740 101 E HN 0.305 nan 8.360 nan 0.000 0.454 102 N N 0.137 118.679 118.700 -0.263 0.000 2.205 102 N HA -0.157 4.583 4.740 0.000 0.000 0.186 102 N C 1.758 177.229 175.510 -0.064 0.000 1.015 102 N CA 0.814 53.779 53.050 -0.141 0.000 0.862 102 N CB -0.464 37.961 38.487 -0.102 0.000 0.986 102 N HN 0.167 nan 8.380 nan 0.000 0.429 103 F N 1.631 121.554 119.950 -0.043 0.000 2.161 103 F HA -0.069 4.458 4.527 0.000 0.000 0.300 103 F C 2.416 178.220 175.800 0.007 0.000 1.089 103 F CA 0.723 58.697 58.000 -0.043 0.000 1.282 103 F CB -0.762 38.166 39.000 -0.121 0.000 1.010 103 F HN -0.036 nan 8.300 nan 0.000 0.485 104 R N -0.059 120.519 120.500 0.129 0.000 2.075 104 R HA -0.081 4.259 4.340 0.000 0.000 0.232 104 R C 2.331 178.672 176.300 0.068 0.000 1.126 104 R CA 0.848 57.002 56.100 0.090 0.000 0.963 104 R CB -0.694 29.628 30.300 0.036 0.000 0.858 104 R HN 0.273 nan 8.270 nan 0.000 0.435 105 L N 0.303 121.535 121.223 0.014 0.000 2.012 105 L HA -0.207 4.133 4.340 0.000 0.000 0.210 105 L C 2.234 179.140 176.870 0.060 0.000 1.073 105 L CA 1.024 55.835 54.840 -0.048 0.000 0.748 105 L CB -0.334 41.619 42.059 -0.177 0.000 0.891 105 L HN 0.239 nan 8.230 nan 0.000 0.431 106 L N -0.161 121.138 121.223 0.127 0.000 2.141 106 L HA -0.053 4.287 4.340 0.000 0.000 0.209 106 L C 2.256 179.230 176.870 0.173 0.000 1.094 106 L CA 2.019 56.968 54.840 0.182 0.000 0.763 106 L CB -1.031 41.181 42.059 0.254 0.000 0.908 106 L HN 0.131 nan 8.230 nan 0.000 0.437 107 G N -0.545 108.373 108.800 0.197 0.000 2.418 107 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 107 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 107 G C 1.432 176.366 174.900 0.057 0.000 1.158 107 G CA 0.776 45.963 45.100 0.144 0.000 0.771 107 G HN 0.464 nan 8.290 nan 0.000 0.545 108 N N 0.276 119.028 118.700 0.087 0.000 2.331 108 N HA -0.065 4.675 4.740 0.000 0.000 0.180 108 N C 2.304 177.863 175.510 0.081 0.000 1.019 108 N CA 0.798 53.901 53.050 0.088 0.000 0.881 108 N CB -0.106 38.442 38.487 0.102 0.000 0.972 108 N HN 0.215 nan 8.380 nan 0.000 0.435 109 V N 1.777 121.746 119.914 0.092 0.000 2.358 109 V HA -0.127 3.993 4.120 0.000 0.000 0.246 109 V C 2.434 178.528 176.094 -0.000 0.000 1.047 109 V CA 0.914 63.258 62.300 0.073 0.000 1.035 109 V CB -0.490 31.396 31.823 0.104 0.000 0.658 109 V HN 0.266 nan 8.190 nan 0.000 0.452 110 L N -0.027 121.169 121.223 -0.044 0.000 2.012 110 L HA -0.191 4.149 4.340 0.000 0.000 0.210 110 L C 2.463 179.236 176.870 -0.161 0.000 1.073 110 L CA 1.783 56.537 54.840 -0.143 0.000 0.748 110 L CB -0.207 41.666 42.059 -0.311 0.000 0.891 110 L HN 0.188 nan 8.230 nan 0.000 0.431 111 V N -0.855 118.996 119.914 -0.104 0.000 2.392 111 V HA -0.366 3.754 4.120 0.000 0.000 0.249 111 V C 2.627 178.677 176.094 -0.073 0.000 1.059 111 V CA 1.926 64.194 62.300 -0.054 0.000 1.051 111 V CB -0.652 31.245 31.823 0.123 0.000 0.658 111 V HN 0.623 nan 8.190 nan 0.000 0.455 112 C N -0.751 118.540 119.300 -0.014 0.000 2.446 112 C HA -0.098 4.363 4.460 0.000 0.000 0.277 112 C C 2.754 177.733 174.990 -0.019 0.000 1.275 112 C CA 0.981 60.001 59.018 0.004 0.000 1.727 112 C CB -0.701 27.049 27.740 0.018 0.000 2.010 112 C HN 0.454 nan 8.230 nan 0.000 0.486 113 V N 1.030 120.920 119.914 -0.040 0.000 2.332 113 V HA -0.237 3.883 4.120 0.000 0.000 0.248 113 V C 2.280 178.342 176.094 -0.054 0.000 1.055 113 V CA 1.872 64.174 62.300 0.003 0.000 1.038 113 V CB -0.644 31.136 31.823 -0.071 0.000 0.651 113 V HN 0.543 nan 8.190 nan 0.000 0.450 114 L N 0.112 121.183 121.223 -0.252 0.000 1.976 114 L HA -0.149 4.191 4.340 0.000 0.000 0.209 114 L C 2.809 179.415 176.870 -0.440 0.000 1.071 114 L CA 1.767 56.375 54.840 -0.386 0.000 0.746 114 L CB -1.052 40.481 42.059 -0.877 0.000 0.890 114 L HN 0.347 nan 8.230 nan 0.000 0.432 115 A N -1.015 121.352 122.820 -0.755 0.000 1.986 115 A HA -0.305 4.015 4.320 0.000 0.000 0.220 115 A C 2.196 179.826 177.584 0.076 0.000 1.171 115 A CA 2.012 53.913 52.037 -0.227 0.000 0.640 115 A CB -1.130 17.970 19.000 0.166 0.000 0.811 115 A HN 0.623 nan 8.150 nan 0.000 0.451 116 H N -2.061 116.985 119.070 -0.041 0.000 2.276 116 H HA -0.186 4.370 4.556 0.000 0.000 0.301 116 H C 2.222 177.562 175.328 0.019 0.000 1.073 116 H CA 1.902 57.958 56.048 0.013 0.000 1.311 116 H CB -0.043 29.738 29.762 0.031 0.000 1.379 116 H HN 0.617 nan 8.280 nan 0.000 0.494 117 H N -0.046 118.863 119.070 -0.268 0.000 2.269 117 H HA -0.095 4.461 4.556 0.000 0.000 0.299 117 H C 1.605 176.743 175.328 -0.318 0.000 1.058 117 H CA 1.972 57.749 56.048 -0.452 0.000 1.246 117 H CB -0.684 28.735 29.762 -0.571 0.000 1.376 117 H HN 0.282 nan 8.280 nan 0.000 0.503 118 F N 1.342 121.290 119.950 -0.004 0.000 2.753 118 F HA 0.005 4.532 4.527 0.000 0.000 0.299 118 F C 2.003 177.844 175.800 0.067 0.000 1.265 118 F CA 0.600 58.618 58.000 0.030 0.000 1.453 118 F CB -1.210 37.837 39.000 0.080 0.000 1.118 118 F HN 0.371 nan 8.300 nan 0.000 0.579 119 G N 1.316 110.212 108.800 0.160 0.000 2.678 119 G HA2 -0.462 3.498 3.960 0.000 0.000 0.362 119 G HA3 -0.462 3.498 3.960 0.000 0.000 0.362 119 G C 1.561 176.588 174.900 0.212 0.000 1.169 119 G CA 1.273 46.461 45.100 0.147 0.000 0.933 119 G HN 0.425 nan 8.290 nan 0.000 0.587 120 K N 0.903 121.403 120.400 0.167 0.000 2.228 120 K HA 0.101 4.421 4.320 0.000 0.000 0.202 120 K C 2.319 179.029 176.600 0.182 0.000 1.051 120 K CA 0.920 57.301 56.287 0.157 0.000 0.960 120 K CB -0.026 32.535 32.500 0.102 0.000 0.743 120 K HN 0.630 nan 8.250 nan 0.000 0.458 121 E N 0.599 120.930 120.200 0.218 0.000 2.455 121 E HA -0.169 4.181 4.350 0.000 0.000 0.202 121 E C -0.415 176.335 176.600 0.249 0.000 1.045 121 E CA 0.414 56.944 56.400 0.215 0.000 0.872 121 E CB 0.066 29.924 29.700 0.264 0.000 0.792 121 E HN 0.098 nan 8.360 nan 0.000 0.542 122 F N 2.218 122.236 119.950 0.112 0.000 2.395 122 F HA 0.148 4.676 4.527 0.000 0.000 0.347 122 F C 0.078 175.924 175.800 0.075 0.000 1.157 122 F CA -0.611 57.439 58.000 0.083 0.000 1.272 122 F CB -0.083 38.987 39.000 0.117 0.000 1.607 122 F HN -0.187 nan 8.300 nan 0.000 0.571 123 T N 1.838 116.344 114.554 -0.081 0.000 2.868 123 T HA 0.248 4.598 4.350 0.000 0.000 0.292 123 T C -1.631 172.951 174.700 -0.197 0.000 1.028 123 T CA -1.533 60.515 62.100 -0.087 0.000 1.059 123 T CB 1.337 70.175 68.868 -0.051 0.000 0.991 123 T HN 0.175 nan 8.240 nan 0.000 0.531 124 P HA -0.083 nan 4.420 nan 0.000 0.217 124 P C -1.482 175.732 177.300 -0.144 0.000 1.162 124 P CA 1.524 64.558 63.100 -0.110 0.000 0.901 124 P CB -1.149 30.522 31.700 -0.049 0.000 0.793 125 P HA -0.134 nan 4.420 nan 0.000 0.215 125 P C 1.514 178.718 177.300 -0.159 0.000 1.157 125 P CA 1.267 64.301 63.100 -0.110 0.000 0.868 125 P CB -0.583 31.069 31.700 -0.080 0.000 0.788 126 V N -0.109 119.674 119.914 -0.218 0.000 2.392 126 V HA -0.281 3.839 4.120 0.000 0.000 0.249 126 V C 2.658 178.540 176.094 -0.354 0.000 1.059 126 V CA 1.857 63.998 62.300 -0.264 0.000 1.051 126 V CB -1.411 30.245 31.823 -0.278 0.000 0.658 126 V HN 0.197 nan 8.190 nan 0.000 0.455 127 Q N 0.238 119.686 119.800 -0.587 0.000 2.050 127 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 127 Q C 2.332 178.277 176.000 -0.091 0.000 0.980 127 Q CA 2.094 57.601 55.803 -0.493 0.000 0.840 127 Q CB -0.289 28.219 28.738 -0.383 0.000 0.898 127 Q HN 0.629 nan 8.270 nan 0.000 0.424 128 A N 0.621 123.381 122.820 -0.102 0.000 1.978 128 A HA -0.131 4.189 4.320 0.000 0.000 0.220 128 A C 2.206 179.769 177.584 -0.034 0.000 1.170 128 A CA 1.689 53.702 52.037 -0.041 0.000 0.636 128 A CB -0.729 18.240 19.000 -0.052 0.000 0.810 128 A HN 0.545 nan 8.150 nan 0.000 0.448 129 A N -1.816 120.953 122.820 -0.086 0.000 1.930 129 A HA 0.004 4.324 4.320 0.000 0.000 0.217 129 A C 2.057 179.558 177.584 -0.139 0.000 1.175 129 A CA 1.424 53.379 52.037 -0.137 0.000 0.627 129 A CB -0.606 18.255 19.000 -0.231 0.000 0.815 129 A HN 0.546 nan 8.150 nan 0.000 0.443 130 Y N -0.114 120.183 120.300 -0.005 0.000 2.243 130 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 130 Y C 2.626 178.551 175.900 0.041 0.000 1.124 130 Y CA 1.309 59.432 58.100 0.038 0.000 1.159 130 Y CB -0.176 38.368 38.460 0.139 0.000 1.008 130 Y HN 0.270 nan 8.280 nan 0.000 0.527 131 Q N 0.679 120.597 119.800 0.198 0.000 2.308 131 Q HA -0.208 4.132 4.340 0.000 0.000 0.209 131 Q C 1.783 177.847 176.000 0.106 0.000 0.985 131 Q CA 1.391 57.275 55.803 0.135 0.000 0.881 131 Q CB -0.202 28.591 28.738 0.092 0.000 0.917 131 Q HN 0.547 nan 8.270 nan 0.000 0.443 132 K N -0.394 120.060 120.400 0.090 0.000 2.067 132 K HA -0.007 4.313 4.320 0.000 0.000 0.203 132 K C 2.205 178.878 176.600 0.121 0.000 1.048 132 K CA 0.894 57.237 56.287 0.094 0.000 0.954 132 K CB 0.071 32.617 32.500 0.076 0.000 0.737 132 K HN -0.012 nan 8.250 nan 0.000 0.444 133 V N 2.107 122.075 119.914 0.091 0.000 2.343 133 V HA -0.231 3.889 4.120 0.000 0.000 0.247 133 V C 2.525 178.680 176.094 0.101 0.000 1.051 133 V CA 1.886 64.219 62.300 0.054 0.000 1.036 133 V CB -0.740 31.106 31.823 0.038 0.000 0.654 133 V HN 0.190 nan 8.190 nan 0.000 0.451 134 V N -0.249 119.758 119.914 0.156 0.000 2.295 134 V HA -0.173 3.947 4.120 0.000 0.000 0.246 134 V C 2.616 178.787 176.094 0.128 0.000 1.049 134 V CA 1.862 64.281 62.300 0.199 0.000 1.024 134 V CB -1.722 30.197 31.823 0.159 0.000 0.648 134 V HN 0.394 nan 8.190 nan 0.000 0.447 135 A N 1.463 124.347 122.820 0.107 0.000 1.927 135 A HA -0.123 4.198 4.320 0.000 0.000 0.220 135 A C 2.369 179.993 177.584 0.067 0.000 1.185 135 A CA 2.743 54.831 52.037 0.085 0.000 0.639 135 A CB -1.594 17.456 19.000 0.084 0.000 0.820 135 A HN 0.779 nan 8.150 nan 0.000 0.451 136 G N -1.012 107.829 108.800 0.068 0.000 2.424 136 G HA2 -0.016 3.945 3.960 0.000 0.000 0.214 136 G HA3 -0.016 3.945 3.960 0.000 0.000 0.214 136 G C 1.512 176.342 174.900 -0.117 0.000 1.202 136 G CA 1.049 46.163 45.100 0.024 0.000 0.793 136 G HN 0.325 nan 8.290 nan 0.000 0.534 137 V N 1.963 121.756 119.914 -0.202 0.000 2.282 137 V HA -0.238 3.882 4.120 0.000 0.000 0.249 137 V C 3.376 179.190 176.094 -0.466 0.000 1.057 137 V CA 2.265 64.251 62.300 -0.523 0.000 1.032 137 V CB -1.023 30.471 31.823 -0.548 0.000 0.645 137 V HN 0.482 nan 8.190 nan 0.000 0.447 138 A N -0.275 122.436 122.820 -0.183 0.000 1.908 138 A HA -0.322 3.998 4.320 0.000 0.000 0.218 138 A C 2.202 179.772 177.584 -0.024 0.000 1.181 138 A CA 2.380 54.385 52.037 -0.054 0.000 0.627 138 A CB -0.897 18.157 19.000 0.089 0.000 0.818 138 A HN 0.684 nan 8.150 nan 0.000 0.445 139 N N -0.208 118.480 118.700 -0.020 0.000 2.080 139 N HA -0.124 4.616 4.740 0.000 0.000 0.189 139 N C 2.013 177.522 175.510 -0.002 0.000 1.036 139 N CA 1.198 54.268 53.050 0.033 0.000 0.846 139 N CB -0.223 38.294 38.487 0.051 0.000 1.015 139 N HN 0.386 nan 8.380 nan 0.000 0.423 140 A N 1.465 124.223 122.820 -0.104 0.000 1.917 140 A HA -0.146 4.174 4.320 0.000 0.000 0.219 140 A C 2.115 179.623 177.584 -0.126 0.000 1.182 140 A CA 0.996 52.962 52.037 -0.118 0.000 0.633 140 A CB -0.784 18.079 19.000 -0.227 0.000 0.819 140 A HN 0.436 nan 8.150 nan 0.000 0.448 141 L N -1.539 119.490 121.223 -0.324 0.000 2.551 141 L HA 0.073 4.413 4.340 0.000 0.000 0.228 141 L C 2.127 178.908 176.870 -0.150 0.000 1.153 141 L CA 0.786 55.366 54.840 -0.432 0.000 0.851 141 L CB -0.039 41.439 42.059 -0.968 0.000 0.959 141 L HN 0.391 nan 8.230 nan 0.000 0.451 142 A N -2.659 120.219 122.820 0.096 0.000 2.431 142 A HA -0.028 4.292 4.320 0.000 0.000 0.239 142 A C 1.664 179.351 177.584 0.171 0.000 1.230 142 A CA 0.043 52.271 52.037 0.318 0.000 0.928 142 A CB -0.432 18.684 19.000 0.194 0.000 1.006 142 A HN 0.494 nan 8.150 nan 0.000 0.520 143 H N 1.337 120.367 119.070 -0.067 0.000 2.394 143 H HA -0.090 4.466 4.556 0.000 0.000 0.297 143 H C 1.207 176.360 175.328 -0.292 0.000 1.113 143 H CA 2.030 57.919 56.048 -0.264 0.000 1.277 143 H CB 0.219 29.936 29.762 -0.076 0.000 1.370 143 H HN 0.165 nan 8.280 nan 0.000 0.506 144 K N 0.201 120.456 120.400 -0.243 0.000 2.525 144 K HA -0.057 4.263 4.320 0.000 0.000 0.192 144 K C 0.408 176.855 176.600 -0.255 0.000 1.029 144 K CA 0.365 56.470 56.287 -0.304 0.000 1.029 144 K CB -0.125 32.247 32.500 -0.214 0.000 0.814 144 K HN 0.562 nan 8.250 nan 0.000 0.503 145 Y N -0.432 119.739 120.300 -0.215 0.000 2.493 145 Y HA 0.118 4.668 4.550 0.000 0.000 0.275 145 Y C 0.745 176.698 175.900 0.089 0.000 1.183 145 Y CA -0.293 57.786 58.100 -0.034 0.000 1.258 145 Y CB 0.083 38.567 38.460 0.040 0.000 1.108 145 Y HN 0.132 nan 8.280 nan 0.000 0.521 146 H N 0.000 119.109 119.070 0.065 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.063 56.048 0.026 0.000 1.023 146 H CB 0.000 29.763 29.762 0.001 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496