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 1y7d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 H N 2.560 121.607 119.070 -0.039 0.000 2.588 2 H HA 0.404 4.958 4.556 -0.003 0.000 0.223 2 H C -1.183 174.118 175.328 -0.045 0.000 1.804 2 H CA -0.439 55.587 56.048 -0.036 0.000 1.269 2 H CB 0.519 30.265 29.762 -0.027 0.000 1.670 2 H HN 0.418 nan 8.280 nan 0.000 0.539 3 L N 3.705 124.782 121.223 -0.243 0.000 2.268 3 L HA 0.062 4.401 4.340 -0.003 0.000 0.289 3 L C 0.973 177.646 176.870 -0.329 0.000 1.064 3 L CA -0.090 54.595 54.840 -0.258 0.000 0.824 3 L CB 1.186 43.139 42.059 -0.176 0.000 1.202 3 L HN 0.479 nan 8.230 nan 0.000 0.433 4 T N 1.800 116.133 114.554 -0.369 0.000 2.898 4 T HA 0.230 4.578 4.350 -0.003 0.000 0.301 4 T C -1.617 172.980 174.700 -0.171 0.000 1.049 4 T CA -1.340 60.589 62.100 -0.284 0.000 1.095 4 T CB 0.994 69.725 68.868 -0.229 0.000 0.976 4 T HN 0.390 nan 8.240 nan 0.000 0.539 5 P HA -0.218 nan 4.420 nan 0.000 0.217 5 P C 1.623 178.871 177.300 -0.087 0.000 1.158 5 P CA 1.470 64.515 63.100 -0.093 0.000 0.887 5 P CB 0.033 31.692 31.700 -0.068 0.000 0.792 6 E N -0.117 120.034 120.200 -0.081 0.000 2.208 6 E HA -0.173 4.176 4.350 -0.003 0.000 0.193 6 E C 1.684 178.234 176.600 -0.082 0.000 0.988 6 E CA 1.139 57.498 56.400 -0.068 0.000 0.828 6 E CB -0.894 28.774 29.700 -0.054 0.000 0.763 6 E HN 0.435 nan 8.360 nan 0.000 0.478 7 E N 1.031 121.166 120.200 -0.108 0.000 2.158 7 E HA -0.075 4.273 4.350 -0.003 0.000 0.191 7 E C 2.016 178.528 176.600 -0.146 0.000 0.982 7 E CA 0.679 57.004 56.400 -0.125 0.000 0.823 7 E CB 0.035 29.648 29.700 -0.145 0.000 0.766 7 E HN 0.130 nan 8.360 nan 0.000 0.468 8 K N 0.790 121.106 120.400 -0.141 0.000 2.155 8 K HA -0.095 4.223 4.320 -0.003 0.000 0.203 8 K C 2.263 178.795 176.600 -0.113 0.000 1.052 8 K CA 1.221 57.421 56.287 -0.145 0.000 0.948 8 K CB -0.004 32.417 32.500 -0.132 0.000 0.728 8 K HN -0.026 nan 8.250 nan 0.000 0.448 9 S N -0.083 115.566 115.700 -0.085 0.000 2.371 9 S HA -0.069 4.399 4.470 -0.003 0.000 0.224 9 S C 2.059 176.636 174.600 -0.038 0.000 1.029 9 S CA 1.046 59.213 58.200 -0.054 0.000 0.978 9 S CB -0.287 62.886 63.200 -0.044 0.000 0.833 9 S HN 0.402 nan 8.310 nan 0.000 0.466 10 A N 0.993 123.783 122.820 -0.051 0.000 1.898 10 A HA 0.062 4.380 4.320 -0.003 0.000 0.216 10 A C 2.386 179.963 177.584 -0.011 0.000 1.181 10 A CA 1.689 53.708 52.037 -0.030 0.000 0.620 10 A CB -1.084 17.887 19.000 -0.048 0.000 0.819 10 A HN 0.470 nan 8.150 nan 0.000 0.442 11 V N -0.605 119.237 119.914 -0.120 0.000 2.261 11 V HA -0.221 3.897 4.120 -0.003 0.000 0.246 11 V C 2.762 178.876 176.094 0.034 0.000 1.047 11 V CA 2.529 64.677 62.300 -0.255 0.000 1.015 11 V CB -1.141 30.386 31.823 -0.493 0.000 0.642 11 V HN 0.583 nan 8.190 nan 0.000 0.446 12 T N 0.054 114.611 114.554 0.005 0.000 2.777 12 T HA -0.123 4.225 4.350 -0.003 0.000 0.266 12 T C 2.018 176.793 174.700 0.124 0.000 1.040 12 T CA 1.555 63.698 62.100 0.072 0.000 1.141 12 T CB -0.366 68.496 68.868 -0.010 0.000 0.868 12 T HN 0.559 nan 8.240 nan 0.000 0.444 13 A N 0.910 123.778 122.820 0.080 0.000 1.902 13 A HA -0.003 4.315 4.320 -0.003 0.000 0.217 13 A C 2.226 179.858 177.584 0.080 0.000 1.181 13 A CA 1.340 53.418 52.037 0.068 0.000 0.623 13 A CB -0.736 18.286 19.000 0.036 0.000 0.818 13 A HN 0.444 nan 8.150 nan 0.000 0.443 14 L N -1.685 119.597 121.223 0.098 0.000 2.095 14 L HA -0.024 4.315 4.340 -0.003 0.000 0.204 14 L C 2.231 179.147 176.870 0.077 0.000 1.080 14 L CA 1.292 56.120 54.840 -0.019 0.000 0.759 14 L CB -0.402 41.621 42.059 -0.059 0.000 0.914 14 L HN 0.667 nan 8.230 nan 0.000 0.439 15 W N 0.483 121.842 121.300 0.099 0.000 2.424 15 W HA -0.140 4.518 4.660 -0.003 0.000 0.264 15 W C 1.819 178.404 176.519 0.110 0.000 1.229 15 W CA 1.052 58.486 57.345 0.148 0.000 1.208 15 W CB -0.192 29.386 29.460 0.197 0.000 1.127 15 W HN 0.407 nan 8.180 nan 0.000 0.588 16 G N 0.687 109.590 108.800 0.172 0.000 2.432 16 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.219 16 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.219 16 G C 1.496 176.420 174.900 0.041 0.000 1.135 16 G CA 0.743 45.900 45.100 0.094 0.000 0.767 16 G HN 0.252 nan 8.290 nan 0.000 0.550 17 K N -0.234 120.203 120.400 0.062 0.000 2.400 17 K HA 0.204 4.522 4.320 -0.003 0.000 0.194 17 K C 0.322 177.006 176.600 0.140 0.000 1.033 17 K CA -0.304 56.072 56.287 0.149 0.000 1.021 17 K CB 0.650 33.352 32.500 0.336 0.000 0.808 17 K HN 0.136 nan 8.250 nan 0.000 0.505 18 V N 2.955 122.849 119.914 -0.033 0.000 2.614 18 V HA -0.015 4.103 4.120 -0.003 0.000 0.291 18 V C 0.197 176.148 176.094 -0.237 0.000 1.049 18 V CA -0.623 61.547 62.300 -0.218 0.000 1.038 18 V CB 0.870 32.242 31.823 -0.751 0.000 0.980 18 V HN 0.239 nan 8.190 nan 0.000 0.481 19 N N 4.206 122.800 118.700 -0.177 0.000 2.645 19 N HA 0.076 4.814 4.740 -0.003 0.000 0.233 19 N C 0.764 176.189 175.510 -0.140 0.000 1.058 19 N CA -0.004 52.974 53.050 -0.119 0.000 0.942 19 N CB 1.282 39.730 38.487 -0.066 0.000 1.210 19 N HN 0.530 nan 8.380 nan 0.000 0.512 20 V N 2.104 121.935 119.914 -0.139 0.000 2.546 20 V HA -0.208 3.910 4.120 -0.003 0.000 0.254 20 V C 1.190 177.267 176.094 -0.028 0.000 1.076 20 V CA 1.971 64.225 62.300 -0.076 0.000 1.087 20 V CB -0.247 31.603 31.823 0.045 0.000 0.674 20 V HN 0.478 nan 8.190 nan 0.000 0.470 21 D N 0.151 120.538 120.400 -0.021 0.000 2.084 21 D HA -0.224 4.414 4.640 -0.003 0.000 0.194 21 D C 2.019 178.308 176.300 -0.019 0.000 0.990 21 D CA 2.060 56.055 54.000 -0.009 0.000 0.826 21 D CB -0.120 40.675 40.800 -0.007 0.000 0.971 21 D HN 0.787 nan 8.370 nan 0.000 0.453 22 E N 0.709 120.892 120.200 -0.028 0.000 2.017 22 E HA -0.142 4.207 4.350 -0.003 0.000 0.193 22 E C 2.262 178.840 176.600 -0.036 0.000 0.997 22 E CA 0.885 57.277 56.400 -0.014 0.000 0.804 22 E CB 0.077 29.781 29.700 0.006 0.000 0.757 22 E HN -0.066 nan 8.360 nan 0.000 0.448 23 V N 0.798 120.643 119.914 -0.115 0.000 2.392 23 V HA -0.229 3.889 4.120 -0.003 0.000 0.249 23 V C 2.326 178.350 176.094 -0.116 0.000 1.059 23 V CA 1.916 64.090 62.300 -0.211 0.000 1.051 23 V CB -0.984 30.638 31.823 -0.336 0.000 0.658 23 V HN 0.552 nan 8.190 nan 0.000 0.455 24 G N 0.039 108.801 108.800 -0.063 0.000 2.446 24 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.217 24 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.217 24 G C 1.633 176.518 174.900 -0.024 0.000 1.168 24 G CA 0.953 46.036 45.100 -0.028 0.000 0.771 24 G HN 0.580 nan 8.290 nan 0.000 0.551 25 G N 0.139 108.928 108.800 -0.018 0.000 2.418 25 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.217 25 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.217 25 G C 1.649 176.542 174.900 -0.013 0.000 1.158 25 G CA 1.022 46.116 45.100 -0.010 0.000 0.771 25 G HN 0.405 nan 8.290 nan 0.000 0.545 26 E N 0.581 120.773 120.200 -0.013 0.000 2.047 26 E HA -0.077 4.271 4.350 -0.003 0.000 0.191 26 E C 2.987 179.569 176.600 -0.029 0.000 0.987 26 E CA 0.993 57.390 56.400 -0.005 0.000 0.799 26 E CB -0.233 29.486 29.700 0.032 0.000 0.752 26 E HN 0.347 nan 8.360 nan 0.000 0.449 27 A N 1.176 123.968 122.820 -0.047 0.000 1.873 27 A HA -0.162 4.156 4.320 -0.003 0.000 0.215 27 A C 2.223 179.793 177.584 -0.023 0.000 1.186 27 A CA 1.140 53.149 52.037 -0.048 0.000 0.616 27 A CB -0.662 18.294 19.000 -0.075 0.000 0.823 27 A HN 0.228 nan 8.150 nan 0.000 0.442 28 L N -0.044 121.169 121.223 -0.016 0.000 2.056 28 L HA 0.004 4.342 4.340 -0.003 0.000 0.207 28 L C 2.455 179.308 176.870 -0.028 0.000 1.078 28 L CA 2.174 57.009 54.840 -0.009 0.000 0.749 28 L CB -0.897 41.163 42.059 0.001 0.000 0.901 28 L HN 0.331 nan 8.230 nan 0.000 0.433 29 G N -0.844 107.939 108.800 -0.029 0.000 2.459 29 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.217 29 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.217 29 G C 1.729 176.604 174.900 -0.043 0.000 1.183 29 G CA 0.804 45.884 45.100 -0.033 0.000 0.776 29 G HN 0.359 nan 8.290 nan 0.000 0.552 30 R N -0.430 120.043 120.500 -0.046 0.000 2.105 30 R HA -0.033 4.305 4.340 -0.003 0.000 0.239 30 R C 2.547 178.808 176.300 -0.064 0.000 1.135 30 R CA 1.177 57.236 56.100 -0.067 0.000 0.967 30 R CB -0.516 29.742 30.300 -0.070 0.000 0.861 30 R HN 0.397 nan 8.270 nan 0.000 0.442 31 L N 1.111 122.329 121.223 -0.010 0.000 2.012 31 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 31 L C 1.955 178.821 176.870 -0.006 0.000 1.073 31 L CA 1.681 56.552 54.840 0.051 0.000 0.748 31 L CB -0.211 41.897 42.059 0.081 0.000 0.891 31 L HN 0.126 nan 8.230 nan 0.000 0.431 32 L N -1.799 119.410 121.223 -0.024 0.000 2.201 32 L HA -0.130 4.208 4.340 -0.003 0.000 0.212 32 L C 2.254 179.080 176.870 -0.075 0.000 1.105 32 L CA 0.515 55.339 54.840 -0.028 0.000 0.775 32 L CB -0.610 41.441 42.059 -0.013 0.000 0.913 32 L HN 0.165 nan 8.230 nan 0.000 0.440 33 V N -0.881 118.973 119.914 -0.101 0.000 2.300 33 V HA -0.134 3.985 4.120 -0.003 0.000 0.241 33 V C 2.352 178.316 176.094 -0.216 0.000 1.034 33 V CA 1.077 63.303 62.300 -0.123 0.000 1.021 33 V CB 0.156 31.919 31.823 -0.100 0.000 0.662 33 V HN 0.124 nan 8.190 nan 0.000 0.458 34 V N -1.144 118.570 119.914 -0.333 0.000 2.358 34 V HA -0.157 3.961 4.120 -0.003 0.000 0.246 34 V C 0.843 176.388 176.094 -0.916 0.000 1.047 34 V CA 1.473 63.394 62.300 -0.633 0.000 1.035 34 V CB -0.686 30.686 31.823 -0.753 0.000 0.658 34 V HN 0.631 nan 8.190 nan 0.000 0.452 35 Y N 0.370 120.420 120.300 -0.417 0.000 2.837 35 Y HA 0.400 4.948 4.550 -0.004 0.000 0.356 35 Y C -1.691 173.724 175.900 -0.808 0.000 1.035 35 Y CA -2.897 54.611 58.100 -0.986 0.000 1.165 35 Y CB 0.304 38.040 38.460 -1.207 0.000 1.147 35 Y HN 0.133 nan 8.280 nan 0.000 0.628 36 P HA -0.184 nan 4.420 nan 0.000 0.223 36 P C 1.000 178.316 177.300 0.027 0.000 1.144 36 P CA 1.430 64.484 63.100 -0.077 0.000 0.783 36 P CB -0.048 31.663 31.700 0.018 0.000 0.771 37 W N 0.966 122.313 121.300 0.078 0.000 2.425 37 W HA -0.088 4.570 4.660 -0.003 0.000 0.277 37 W C 1.783 178.306 176.519 0.007 0.000 1.231 37 W CA 1.476 58.834 57.345 0.023 0.000 1.248 37 W CB -2.481 26.990 29.460 0.017 0.000 1.117 37 W HN -0.051 nan 8.180 nan 0.000 0.568 38 T N -1.145 113.351 114.554 -0.096 0.000 3.025 38 T HA -0.188 4.160 4.350 -0.003 0.000 0.270 38 T C 1.478 176.293 174.700 0.192 0.000 1.126 38 T CA 1.513 63.665 62.100 0.086 0.000 1.105 38 T CB -0.546 68.346 68.868 0.039 0.000 0.884 38 T HN 0.491 nan 8.240 nan 0.000 0.522 39 Q N 0.848 120.711 119.800 0.105 0.000 2.436 39 Q HA -0.014 4.325 4.340 -0.003 0.000 0.209 39 Q C 2.499 178.487 176.000 -0.020 0.000 0.965 39 Q CA 0.704 56.595 55.803 0.146 0.000 0.910 39 Q CB -0.224 28.564 28.738 0.083 0.000 0.980 39 Q HN 0.771 nan 8.270 nan 0.000 0.491 40 R N -0.118 120.247 120.500 -0.225 0.000 2.159 40 R HA -0.138 4.200 4.340 -0.003 0.000 0.237 40 R C 1.060 176.990 176.300 -0.616 0.000 1.131 40 R CA 1.442 57.272 56.100 -0.449 0.000 0.982 40 R CB -0.476 29.452 30.300 -0.620 0.000 0.868 40 R HN 0.220 nan 8.270 nan 0.000 0.453 41 F N -0.115 119.578 119.950 -0.428 0.000 2.743 41 F HA 0.227 4.754 4.527 -0.001 0.000 0.297 41 F C 0.534 175.728 175.800 -1.010 0.000 1.131 41 F CA 0.037 57.567 58.000 -0.783 0.000 1.426 41 F CB 0.323 38.631 39.000 -1.154 0.000 1.116 41 F HN -0.121 nan 8.300 nan 0.000 0.583 42 F N 0.340 120.166 119.950 -0.208 0.000 2.928 42 F HA 0.185 4.709 4.527 -0.004 0.000 0.337 42 F C 1.451 177.095 175.800 -0.261 0.000 1.259 42 F CA -0.583 57.103 58.000 -0.523 0.000 1.267 42 F CB -0.436 38.062 39.000 -0.838 0.000 0.986 42 F HN 0.042 nan 8.300 nan 0.000 0.507 43 E N -0.489 119.689 120.200 -0.036 0.000 2.478 43 E HA -0.116 4.233 4.350 -0.003 0.000 0.198 43 E C 1.427 178.084 176.600 0.096 0.000 1.046 43 E CA 1.129 57.547 56.400 0.030 0.000 0.870 43 E CB -0.141 29.557 29.700 -0.003 0.000 0.818 43 E HN 0.415 nan 8.360 nan 0.000 0.527 44 S N -0.401 115.389 115.700 0.149 0.000 2.556 44 S HA 0.141 4.609 4.470 -0.003 0.000 0.216 44 S C 1.241 176.077 174.600 0.394 0.000 0.970 44 S CA -0.550 57.786 58.200 0.227 0.000 0.912 44 S CB -0.630 62.698 63.200 0.214 0.000 0.790 44 S HN 0.316 nan 8.310 nan 0.000 0.504 45 F N 2.291 122.298 119.950 0.095 0.000 2.789 45 F HA 0.312 4.837 4.527 -0.003 0.000 0.300 45 F C 1.942 177.770 175.800 0.047 0.000 1.132 45 F CA 0.035 58.080 58.000 0.074 0.000 1.404 45 F CB 0.098 39.147 39.000 0.082 0.000 1.114 45 F HN 0.568 nan 8.300 nan 0.000 0.584 46 G N 0.876 109.809 108.800 0.222 0.000 2.481 46 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.230 46 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.230 46 G C -0.917 174.049 174.900 0.111 0.000 1.210 46 G CA -0.294 44.882 45.100 0.127 0.000 0.936 46 G HN 0.213 nan 8.290 nan 0.000 0.583 47 D N 0.958 121.405 120.400 0.078 0.000 2.358 47 D HA 0.456 5.094 4.640 -0.003 0.000 0.258 47 D C 1.225 177.563 176.300 0.063 0.000 1.223 47 D CA 0.244 54.280 54.000 0.059 0.000 0.886 47 D CB 0.163 40.987 40.800 0.039 0.000 1.120 47 D HN 0.484 nan 8.370 nan 0.000 0.482 48 L N 2.997 124.255 121.223 0.058 0.000 3.229 48 L HA 0.079 4.417 4.340 -0.003 0.000 0.286 48 L C 1.896 178.785 176.870 0.031 0.000 1.239 48 L CA -0.122 54.749 54.840 0.051 0.000 1.035 48 L CB 0.163 42.263 42.059 0.069 0.000 1.408 48 L HN 0.406 nan 8.230 nan 0.000 0.593 49 S N -0.936 114.780 115.700 0.027 0.000 2.419 49 S HA -0.071 4.397 4.470 -0.003 0.000 0.233 49 S C 1.050 175.656 174.600 0.009 0.000 1.016 49 S CA 1.114 59.325 58.200 0.018 0.000 0.974 49 S CB -0.514 62.696 63.200 0.017 0.000 0.786 49 S HN 0.518 nan 8.310 nan 0.000 0.492 50 T N -3.705 110.852 114.554 0.006 0.000 2.841 50 T HA 0.588 4.936 4.350 -0.003 0.000 0.296 50 T C -2.794 171.901 174.700 -0.008 0.000 1.166 50 T CA -1.748 60.350 62.100 -0.003 0.000 1.007 50 T CB 1.399 70.265 68.868 -0.003 0.000 1.253 50 T HN -0.208 nan 8.240 nan 0.000 0.511 51 P HA -0.066 nan 4.420 nan 0.000 0.215 51 P C 1.041 178.330 177.300 -0.019 0.000 1.157 51 P CA 1.154 64.239 63.100 -0.025 0.000 0.874 51 P CB 0.001 31.681 31.700 -0.034 0.000 0.790 52 D N -0.625 119.766 120.400 -0.014 0.000 2.144 52 D HA -0.099 4.539 4.640 -0.003 0.000 0.200 52 D C 1.960 178.257 176.300 -0.005 0.000 0.978 52 D CA 1.455 55.449 54.000 -0.011 0.000 0.833 52 D CB -0.530 40.264 40.800 -0.011 0.000 0.961 52 D HN 0.087 nan 8.370 nan 0.000 0.470 53 A N 0.807 123.626 122.820 -0.000 0.000 2.019 53 A HA -0.102 4.216 4.320 -0.003 0.000 0.219 53 A C 2.495 180.087 177.584 0.014 0.000 1.164 53 A CA 0.985 53.027 52.037 0.008 0.000 0.644 53 A CB -0.429 18.579 19.000 0.014 0.000 0.805 53 A HN 0.125 nan 8.150 nan 0.000 0.449 54 V N -0.332 119.586 119.914 0.008 0.000 2.300 54 V HA -0.172 3.946 4.120 -0.003 0.000 0.241 54 V C 2.582 178.677 176.094 0.001 0.000 1.034 54 V CA 1.689 63.995 62.300 0.010 0.000 1.021 54 V CB -0.550 31.272 31.823 -0.002 0.000 0.662 54 V HN 0.474 nan 8.190 nan 0.000 0.458 55 M N 0.680 120.275 119.600 -0.010 0.000 2.202 55 M HA -0.076 4.402 4.480 -0.003 0.000 0.262 55 M C 2.069 178.363 176.300 -0.010 0.000 1.063 55 M CA 2.023 57.315 55.300 -0.013 0.000 1.097 55 M CB -1.640 30.949 32.600 -0.019 0.000 1.382 55 M HN 0.452 nan 8.290 nan 0.000 0.413 56 G N -0.287 108.508 108.800 -0.008 0.000 2.838 56 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.210 56 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.210 56 G C 0.673 175.566 174.900 -0.012 0.000 1.153 56 G CA -0.271 44.823 45.100 -0.010 0.000 0.778 56 G HN 0.392 nan 8.290 nan 0.000 0.539 57 N N 1.835 120.531 118.700 -0.007 0.000 2.414 57 N HA 0.036 4.774 4.740 -0.003 0.000 0.268 57 N C -0.943 174.542 175.510 -0.043 0.000 1.286 57 N CA -1.268 51.775 53.050 -0.012 0.000 0.896 57 N CB 1.865 40.364 38.487 0.021 0.000 1.093 57 N HN 0.032 nan 8.380 nan 0.000 0.480 58 P HA -0.146 nan 4.420 nan 0.000 0.218 58 P C 0.698 177.918 177.300 -0.133 0.000 1.148 58 P CA 1.372 64.428 63.100 -0.073 0.000 0.822 58 P CB 0.424 32.089 31.700 -0.059 0.000 0.784 59 K N -0.401 119.864 120.400 -0.226 0.000 2.097 59 K HA -0.031 4.288 4.320 -0.003 0.000 0.205 59 K C 2.118 178.420 176.600 -0.496 0.000 1.050 59 K CA 0.940 56.917 56.287 -0.516 0.000 0.938 59 K CB -0.489 31.509 32.500 -0.835 0.000 0.718 59 K HN 0.003 nan 8.250 nan 0.000 0.442 60 V N 1.822 121.633 119.914 -0.172 0.000 2.453 60 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 60 V C 2.011 178.114 176.094 0.016 0.000 1.048 60 V CA 1.553 63.874 62.300 0.036 0.000 1.049 60 V CB -0.275 31.582 31.823 0.057 0.000 0.672 60 V HN 0.265 nan 8.190 nan 0.000 0.457 61 K N 0.338 120.722 120.400 -0.027 0.000 2.057 61 K HA -0.129 4.189 4.320 -0.003 0.000 0.207 61 K C 2.307 178.902 176.600 -0.007 0.000 1.049 61 K CA 1.532 57.809 56.287 -0.016 0.000 0.931 61 K CB -0.389 32.096 32.500 -0.024 0.000 0.714 61 K HN 0.464 nan 8.250 nan 0.000 0.440 62 A N 0.921 123.727 122.820 -0.023 0.000 1.873 62 A HA -0.208 4.110 4.320 -0.003 0.000 0.215 62 A C 1.970 179.587 177.584 0.054 0.000 1.186 62 A CA 1.700 53.734 52.037 -0.005 0.000 0.616 62 A CB -0.728 18.246 19.000 -0.044 0.000 0.823 62 A HN 0.326 nan 8.150 nan 0.000 0.442 63 H N -0.388 118.674 119.070 -0.013 0.000 2.357 63 H HA -0.001 4.553 4.556 -0.003 0.000 0.301 63 H C 2.233 177.617 175.328 0.093 0.000 1.082 63 H CA 1.730 57.838 56.048 0.100 0.000 1.342 63 H CB -0.578 29.340 29.762 0.259 0.000 1.389 63 H HN 0.361 nan 8.280 nan 0.000 0.511 64 G N 0.704 109.534 108.800 0.050 0.000 2.469 64 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.219 64 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.219 64 G C 1.699 176.587 174.900 -0.020 0.000 1.150 64 G CA 1.005 46.103 45.100 -0.003 0.000 0.763 64 G HN 0.463 nan 8.290 nan 0.000 0.561 65 K N 0.859 121.256 120.400 -0.005 0.000 2.097 65 K HA -0.100 4.219 4.320 -0.003 0.000 0.206 65 K C 2.359 178.973 176.600 0.024 0.000 1.049 65 K CA 1.605 57.900 56.287 0.014 0.000 0.933 65 K CB -0.271 32.239 32.500 0.015 0.000 0.717 65 K HN 0.353 nan 8.250 nan 0.000 0.442 66 K N 0.653 121.046 120.400 -0.012 0.000 1.985 66 K HA -0.106 4.212 4.320 -0.003 0.000 0.210 66 K C 2.041 178.638 176.600 -0.006 0.000 1.047 66 K CA 1.510 57.789 56.287 -0.014 0.000 0.932 66 K CB -0.105 32.364 32.500 -0.052 0.000 0.716 66 K HN 0.006 nan 8.250 nan 0.000 0.439 67 V N 1.982 121.837 119.914 -0.099 0.000 2.287 67 V HA -0.272 3.846 4.120 -0.003 0.000 0.248 67 V C 2.390 178.556 176.094 0.119 0.000 1.053 67 V CA 1.574 63.872 62.300 -0.004 0.000 1.027 67 V CB -0.355 31.438 31.823 -0.051 0.000 0.646 67 V HN 0.438 nan 8.190 nan 0.000 0.447 68 L N 0.051 121.343 121.223 0.114 0.000 2.291 68 L HA -0.020 4.319 4.340 -0.003 0.000 0.214 68 L C 2.386 179.450 176.870 0.323 0.000 1.120 68 L CA 1.574 56.545 54.840 0.218 0.000 0.799 68 L CB -1.089 41.060 42.059 0.150 0.000 0.925 68 L HN 0.492 nan 8.230 nan 0.000 0.446 69 G N -0.573 108.357 108.800 0.216 0.000 2.404 69 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.215 69 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.215 69 G C 1.724 176.762 174.900 0.230 0.000 1.174 69 G CA 0.715 45.940 45.100 0.208 0.000 0.780 69 G HN 0.463 nan 8.290 nan 0.000 0.537 70 A N 0.304 123.261 122.820 0.228 0.000 1.940 70 A HA 0.028 4.347 4.320 -0.003 0.000 0.219 70 A C 2.183 179.988 177.584 0.368 0.000 1.176 70 A CA 1.599 53.792 52.037 0.260 0.000 0.631 70 A CB -0.557 18.603 19.000 0.267 0.000 0.814 70 A HN 0.417 nan 8.150 nan 0.000 0.446 71 F N 0.391 120.477 119.950 0.227 0.000 2.113 71 F HA -0.119 4.406 4.527 -0.003 0.000 0.297 71 F C 2.696 178.550 175.800 0.091 0.000 1.103 71 F CA 1.759 59.872 58.000 0.187 0.000 1.248 71 F CB -0.306 38.753 39.000 0.097 0.000 0.999 71 F HN 0.210 nan 8.300 nan 0.000 0.475 72 S N 0.179 116.092 115.700 0.355 0.000 2.359 72 S HA -0.235 4.234 4.470 -0.003 0.000 0.224 72 S C 1.625 176.250 174.600 0.043 0.000 1.035 72 S CA 1.875 60.230 58.200 0.259 0.000 1.018 72 S CB -0.525 62.972 63.200 0.496 0.000 0.876 72 S HN 0.463 nan 8.310 nan 0.000 0.448 73 D N 0.487 120.934 120.400 0.079 0.000 2.144 73 D HA -0.023 4.615 4.640 -0.003 0.000 0.199 73 D C 2.019 178.301 176.300 -0.031 0.000 0.984 73 D CA 1.155 55.175 54.000 0.034 0.000 0.834 73 D CB -0.861 39.957 40.800 0.030 0.000 0.955 73 D HN 0.492 nan 8.370 nan 0.000 0.465 74 G N 0.482 109.209 108.800 -0.121 0.000 2.422 74 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.218 74 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.218 74 G C 1.552 176.316 174.900 -0.226 0.000 1.146 74 G CA 0.076 45.067 45.100 -0.182 0.000 0.769 74 G HN 0.266 nan 8.290 nan 0.000 0.547 75 L N 0.523 121.533 121.223 -0.355 0.000 2.362 75 L HA 0.022 4.360 4.340 -0.003 0.000 0.219 75 L C 2.959 179.657 176.870 -0.287 0.000 1.134 75 L CA 0.864 55.464 54.840 -0.400 0.000 0.807 75 L CB -0.234 41.467 42.059 -0.597 0.000 0.927 75 L HN 0.368 nan 8.230 nan 0.000 0.447 76 A N -1.657 120.994 122.820 -0.282 0.000 2.238 76 A HA -0.024 4.295 4.320 -0.003 0.000 0.210 76 A C 0.610 177.729 177.584 -0.774 0.000 1.179 76 A CA 0.290 52.055 52.037 -0.453 0.000 0.827 76 A CB -0.358 18.371 19.000 -0.452 0.000 0.856 76 A HN 0.513 nan 8.150 nan 0.000 0.488 77 H N -1.313 117.658 119.070 -0.164 0.000 2.676 77 H HA 0.283 4.837 4.556 -0.003 0.000 0.238 77 H C 0.621 175.857 175.328 -0.154 0.000 1.276 77 H CA -0.552 55.402 56.048 -0.157 0.000 0.983 77 H CB 0.470 30.119 29.762 -0.188 0.000 2.000 77 H HN 0.158 nan 8.280 nan 0.000 0.584 78 L N 0.643 121.802 121.223 -0.107 0.000 2.261 78 L HA -0.156 4.182 4.340 -0.003 0.000 0.216 78 L C 1.467 178.289 176.870 -0.080 0.000 1.114 78 L CA 1.524 56.295 54.840 -0.115 0.000 0.777 78 L CB -0.299 41.667 42.059 -0.154 0.000 0.910 78 L HN 0.459 nan 8.230 nan 0.000 0.440 79 D N -1.057 119.307 120.400 -0.061 0.000 2.194 79 D HA -0.083 4.556 4.640 -0.003 0.000 0.204 79 D C 0.799 177.075 176.300 -0.040 0.000 0.964 79 D CA 0.740 54.712 54.000 -0.047 0.000 0.846 79 D CB 0.139 40.918 40.800 -0.036 0.000 0.962 79 D HN 0.187 nan 8.370 nan 0.000 0.490 80 N N -0.235 118.444 118.700 -0.036 0.000 2.711 80 N HA 0.141 4.879 4.740 -0.003 0.000 0.263 80 N C 0.369 175.833 175.510 -0.078 0.000 1.667 80 N CA -0.035 52.980 53.050 -0.058 0.000 0.785 80 N CB 0.080 38.532 38.487 -0.057 0.000 1.231 80 N HN -0.058 nan 8.380 nan 0.000 0.503 81 L N 0.414 121.605 121.223 -0.054 0.000 2.109 81 L HA -0.005 4.333 4.340 -0.003 0.000 0.207 81 L C 2.087 178.961 176.870 0.008 0.000 1.086 81 L CA 0.893 55.740 54.840 0.013 0.000 0.760 81 L CB -0.092 42.012 42.059 0.076 0.000 0.910 81 L HN 0.313 nan 8.230 nan 0.000 0.437 82 K N 0.175 120.501 120.400 -0.124 0.000 2.063 82 K HA -0.137 4.182 4.320 -0.003 0.000 0.208 82 K C 2.134 178.597 176.600 -0.228 0.000 1.048 82 K CA 1.491 57.566 56.287 -0.354 0.000 0.928 82 K CB -0.524 31.646 32.500 -0.550 0.000 0.713 82 K HN 0.413 nan 8.250 nan 0.000 0.442 83 G N 0.956 109.664 108.800 -0.153 0.000 2.414 83 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.215 83 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.215 83 G C 1.511 176.323 174.900 -0.146 0.000 1.188 83 G CA 1.295 46.331 45.100 -0.107 0.000 0.783 83 G HN 0.209 nan 8.290 nan 0.000 0.537 84 T N 1.008 115.413 114.554 -0.249 0.000 2.653 84 T HA -0.154 4.195 4.350 -0.003 0.000 0.268 84 T C 1.821 176.213 174.700 -0.514 0.000 1.035 84 T CA 1.282 63.105 62.100 -0.461 0.000 1.154 84 T CB -0.359 68.143 68.868 -0.610 0.000 0.862 84 T HN 0.278 nan 8.240 nan 0.000 0.441 85 F N 0.575 120.483 119.950 -0.071 0.000 2.732 85 F HA 0.461 4.987 4.527 -0.002 0.000 0.303 85 F C 2.184 178.025 175.800 0.069 0.000 1.110 85 F CA -0.359 57.626 58.000 -0.025 0.000 1.355 85 F CB -0.209 38.751 39.000 -0.066 0.000 1.081 85 F HN 0.103 nan 8.300 nan 0.000 0.565 86 A N 0.427 123.389 122.820 0.237 0.000 1.902 86 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 86 A C 2.347 180.022 177.584 0.151 0.000 1.181 86 A CA 2.396 54.606 52.037 0.288 0.000 0.623 86 A CB -1.223 17.945 19.000 0.280 0.000 0.818 86 A HN 0.395 nan 8.150 nan 0.000 0.443 87 T N -2.211 112.404 114.554 0.100 0.000 2.821 87 T HA -0.052 4.296 4.350 -0.003 0.000 0.267 87 T C 1.678 176.447 174.700 0.116 0.000 1.046 87 T CA 1.291 63.437 62.100 0.076 0.000 1.139 87 T CB -0.313 68.581 68.868 0.043 0.000 0.871 87 T HN 0.094 nan 8.240 nan 0.000 0.454 88 L N 1.575 122.902 121.223 0.174 0.000 2.056 88 L HA 0.113 4.451 4.340 -0.003 0.000 0.207 88 L C 2.939 179.980 176.870 0.285 0.000 1.078 88 L CA 1.313 56.311 54.840 0.263 0.000 0.749 88 L CB -1.346 40.899 42.059 0.310 0.000 0.901 88 L HN 0.391 nan 8.230 nan 0.000 0.433 89 S N -0.585 115.234 115.700 0.198 0.000 2.353 89 S HA -0.239 4.230 4.470 -0.003 0.000 0.222 89 S C 1.868 176.535 174.600 0.112 0.000 1.035 89 S CA 1.757 60.067 58.200 0.183 0.000 1.025 89 S CB -0.146 63.157 63.200 0.171 0.000 0.902 89 S HN 0.567 nan 8.310 nan 0.000 0.440 90 E N 0.258 120.486 120.200 0.047 0.000 2.110 90 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 90 E C 2.116 178.694 176.600 -0.036 0.000 0.988 90 E CA 1.232 57.621 56.400 -0.018 0.000 0.804 90 E CB -0.283 29.413 29.700 -0.007 0.000 0.745 90 E HN 0.443 nan 8.360 nan 0.000 0.458 91 L N 0.492 121.729 121.223 0.024 0.000 2.017 91 L HA -0.182 4.157 4.340 -0.003 0.000 0.208 91 L C 2.029 178.844 176.870 -0.090 0.000 1.073 91 L CA 1.950 56.772 54.840 -0.029 0.000 0.745 91 L CB -0.292 41.768 42.059 0.002 0.000 0.894 91 L HN 0.068 nan 8.230 nan 0.000 0.432 92 H N -2.010 117.054 119.070 -0.011 0.000 2.387 92 H HA -0.192 4.362 4.556 -0.003 0.000 0.299 92 H C 2.358 177.612 175.328 -0.123 0.000 1.090 92 H CA 1.829 57.908 56.048 0.051 0.000 1.332 92 H CB -0.590 29.389 29.762 0.362 0.000 1.386 92 H HN 0.566 nan 8.280 nan 0.000 0.516 93 C N 0.452 119.544 119.300 -0.347 0.000 2.610 93 C HA -0.111 4.347 4.460 -0.003 0.000 0.285 93 C C 2.302 177.074 174.990 -0.363 0.000 1.267 93 C CA 1.247 59.818 59.018 -0.745 0.000 1.716 93 C CB -0.519 26.490 27.740 -1.217 0.000 2.117 93 C HN 0.556 nan 8.230 nan 0.000 0.481 94 D N 0.020 120.259 120.400 -0.268 0.000 2.149 94 D HA -0.039 4.599 4.640 -0.003 0.000 0.201 94 D C 2.152 178.261 176.300 -0.317 0.000 0.972 94 D CA 1.273 55.170 54.000 -0.173 0.000 0.835 94 D CB -0.220 40.559 40.800 -0.035 0.000 0.966 94 D HN 0.476 nan 8.370 nan 0.000 0.476 95 K N -0.439 119.745 120.400 -0.359 0.000 2.240 95 K HA 0.268 4.586 4.320 -0.003 0.000 0.202 95 K C 2.081 178.359 176.600 -0.538 0.000 1.053 95 K CA 0.116 56.178 56.287 -0.374 0.000 0.973 95 K CB 0.180 32.567 32.500 -0.189 0.000 0.924 95 K HN -0.026 nan 8.250 nan 0.000 0.477 96 L N 0.172 121.136 121.223 -0.431 0.000 2.270 96 L HA 0.033 4.371 4.340 -0.003 0.000 0.210 96 L C -0.267 176.488 176.870 -0.190 0.000 1.104 96 L CA 0.284 54.947 54.840 -0.294 0.000 0.804 96 L CB -0.519 41.360 42.059 -0.299 0.000 0.937 96 L HN 0.432 nan 8.230 nan 0.000 0.450 97 H N -0.736 118.329 119.070 -0.007 0.000 2.748 97 H HA -0.099 4.456 4.556 -0.003 0.000 0.322 97 H C -0.429 174.976 175.328 0.128 0.000 1.208 97 H CA 0.092 56.170 56.048 0.050 0.000 1.151 97 H CB -2.116 27.685 29.762 0.065 0.000 1.505 97 H HN 0.070 nan 8.280 nan 0.000 0.429 98 V N 1.743 121.729 119.914 0.119 0.000 2.348 98 V HA 0.033 4.151 4.120 -0.003 0.000 0.270 98 V C 0.969 177.093 176.094 0.050 0.000 1.037 98 V CA -0.581 61.646 62.300 -0.122 0.000 0.872 98 V CB 1.638 33.264 31.823 -0.328 0.000 1.002 98 V HN 0.350 nan 8.190 nan 0.000 0.464 99 D N 4.470 124.914 120.400 0.074 0.000 2.533 99 D HA 0.014 4.652 4.640 -0.003 0.000 0.236 99 D C 1.494 177.586 176.300 -0.347 0.000 1.137 99 D CA 0.977 54.968 54.000 -0.014 0.000 0.867 99 D CB 1.789 42.631 40.800 0.071 0.000 1.170 99 D HN 0.583 nan 8.370 nan 0.000 0.474 100 G N 3.569 112.095 108.800 -0.456 0.000 2.475 100 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.220 100 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.220 100 G C 1.275 175.905 174.900 -0.449 0.000 1.125 100 G CA 0.991 45.726 45.100 -0.609 0.000 0.755 100 G HN 0.598 nan 8.290 nan 0.000 0.565 101 E N 1.194 121.234 120.200 -0.268 0.000 2.209 101 E HA -0.114 4.235 4.350 -0.003 0.000 0.196 101 E C 2.136 178.625 176.600 -0.186 0.000 0.993 101 E CA 1.355 57.662 56.400 -0.155 0.000 0.819 101 E CB -0.572 29.089 29.700 -0.066 0.000 0.745 101 E HN 0.614 nan 8.360 nan 0.000 0.477 102 N N -1.019 117.497 118.700 -0.308 0.000 2.149 102 N HA -0.157 4.581 4.740 -0.003 0.000 0.188 102 N C 1.192 176.576 175.510 -0.211 0.000 1.019 102 N CA 1.436 54.325 53.050 -0.268 0.000 0.857 102 N CB -0.244 38.035 38.487 -0.345 0.000 0.997 102 N HN 0.170 nan 8.380 nan 0.000 0.426 103 F N 1.338 121.245 119.950 -0.071 0.000 2.216 103 F HA -0.074 4.452 4.527 -0.002 0.000 0.300 103 F C 2.160 177.923 175.800 -0.062 0.000 1.085 103 F CA 0.828 58.776 58.000 -0.086 0.000 1.326 103 F CB -0.548 38.370 39.000 -0.137 0.000 1.027 103 F HN 0.088 nan 8.300 nan 0.000 0.497 104 R N 0.470 121.004 120.500 0.057 0.000 2.093 104 R HA 0.010 4.348 4.340 -0.003 0.000 0.224 104 R C 2.130 178.421 176.300 -0.016 0.000 1.101 104 R CA 0.993 57.110 56.100 0.028 0.000 0.979 104 R CB -1.084 29.221 30.300 0.009 0.000 0.877 104 R HN 0.322 nan 8.270 nan 0.000 0.441 105 L N 1.105 122.279 121.223 -0.083 0.000 1.989 105 L HA -0.186 4.152 4.340 -0.003 0.000 0.211 105 L C 2.582 179.421 176.870 -0.051 0.000 1.071 105 L CA 0.958 55.690 54.840 -0.180 0.000 0.749 105 L CB -0.565 41.279 42.059 -0.358 0.000 0.890 105 L HN 0.122 nan 8.230 nan 0.000 0.431 106 L N 0.404 121.628 121.223 0.002 0.000 2.042 106 L HA -0.121 4.217 4.340 -0.003 0.000 0.210 106 L C 2.360 179.244 176.870 0.024 0.000 1.076 106 L CA 2.142 57.004 54.840 0.036 0.000 0.749 106 L CB -1.062 41.038 42.059 0.069 0.000 0.893 106 L HN 0.168 nan 8.230 nan 0.000 0.432 107 G N -0.802 108.025 108.800 0.044 0.000 2.440 107 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.218 107 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.218 107 G C 1.459 176.398 174.900 0.064 0.000 1.154 107 G CA 0.916 46.052 45.100 0.060 0.000 0.767 107 G HN 0.458 nan 8.290 nan 0.000 0.552 108 N N 0.285 119.022 118.700 0.062 0.000 2.142 108 N HA -0.083 4.655 4.740 -0.003 0.000 0.186 108 N C 2.382 177.937 175.510 0.075 0.000 1.023 108 N CA 1.078 54.176 53.050 0.080 0.000 0.852 108 N CB -0.559 37.975 38.487 0.078 0.000 0.998 108 N HN 0.193 nan 8.380 nan 0.000 0.424 109 V N 1.567 121.525 119.914 0.073 0.000 2.287 109 V HA -0.192 3.926 4.120 -0.003 0.000 0.248 109 V C 2.402 178.491 176.094 -0.008 0.000 1.053 109 V CA 1.135 63.468 62.300 0.055 0.000 1.027 109 V CB -0.598 31.272 31.823 0.079 0.000 0.646 109 V HN 0.203 nan 8.190 nan 0.000 0.447 110 L N 0.060 121.267 121.223 -0.027 0.000 2.042 110 L HA -0.138 4.201 4.340 -0.003 0.000 0.210 110 L C 2.343 179.156 176.870 -0.095 0.000 1.076 110 L CA 1.891 56.682 54.840 -0.082 0.000 0.749 110 L CB -0.527 41.450 42.059 -0.138 0.000 0.893 110 L HN 0.133 nan 8.230 nan 0.000 0.432 111 V N -1.216 118.683 119.914 -0.024 0.000 2.343 111 V HA -0.345 3.773 4.120 -0.003 0.000 0.247 111 V C 2.609 178.629 176.094 -0.123 0.000 1.051 111 V CA 1.862 64.152 62.300 -0.017 0.000 1.036 111 V CB -0.825 31.101 31.823 0.172 0.000 0.654 111 V HN 0.654 nan 8.190 nan 0.000 0.451 112 C N -0.820 118.452 119.300 -0.046 0.000 2.440 112 C HA -0.082 4.376 4.460 -0.003 0.000 0.278 112 C C 2.744 177.684 174.990 -0.083 0.000 1.295 112 C CA 0.665 59.656 59.018 -0.044 0.000 1.738 112 C CB -0.781 26.953 27.740 -0.010 0.000 1.987 112 C HN 0.439 nan 8.230 nan 0.000 0.492 113 V N 1.122 120.974 119.914 -0.103 0.000 2.295 113 V HA -0.218 3.901 4.120 -0.003 0.000 0.246 113 V C 2.352 178.346 176.094 -0.165 0.000 1.049 113 V CA 1.873 64.121 62.300 -0.085 0.000 1.024 113 V CB -0.617 31.125 31.823 -0.135 0.000 0.648 113 V HN 0.549 nan 8.190 nan 0.000 0.447 114 L N 0.086 121.104 121.223 -0.342 0.000 2.046 114 L HA -0.177 4.162 4.340 -0.003 0.000 0.208 114 L C 2.722 179.297 176.870 -0.492 0.000 1.077 114 L CA 1.641 56.210 54.840 -0.452 0.000 0.747 114 L CB -0.855 40.732 42.059 -0.788 0.000 0.896 114 L HN 0.368 nan 8.230 nan 0.000 0.432 115 A N -1.083 121.346 122.820 -0.651 0.000 1.898 115 A HA -0.263 4.055 4.320 -0.003 0.000 0.216 115 A C 2.268 179.862 177.584 0.016 0.000 1.181 115 A CA 1.565 53.439 52.037 -0.271 0.000 0.620 115 A CB -0.952 18.020 19.000 -0.048 0.000 0.819 115 A HN 0.517 nan 8.150 nan 0.000 0.442 116 H N -1.307 117.724 119.070 -0.065 0.000 2.319 116 H HA -0.180 4.375 4.556 -0.002 0.000 0.299 116 H C 2.026 177.340 175.328 -0.024 0.000 1.092 116 H CA 2.012 58.053 56.048 -0.010 0.000 1.302 116 H CB -0.153 29.626 29.762 0.028 0.000 1.373 116 H HN 0.728 nan 8.280 nan 0.000 0.497 117 H N -1.292 117.616 119.070 -0.270 0.000 2.333 117 H HA -0.084 4.470 4.556 -0.003 0.000 0.302 117 H C 1.783 176.764 175.328 -0.578 0.000 1.075 117 H CA 1.089 56.832 56.048 -0.508 0.000 1.348 117 H CB -0.022 29.372 29.762 -0.612 0.000 1.393 117 H HN 0.337 nan 8.280 nan 0.000 0.509 118 F N 0.642 120.590 119.950 -0.004 0.000 2.789 118 F HA 0.117 4.642 4.527 -0.003 0.000 0.300 118 F C 1.943 177.771 175.800 0.047 0.000 1.132 118 F CA 0.390 58.406 58.000 0.027 0.000 1.404 118 F CB 0.077 39.125 39.000 0.080 0.000 1.114 118 F HN 0.260 nan 8.300 nan 0.000 0.584 119 G N 1.589 110.472 108.800 0.138 0.000 2.651 119 G HA2 -0.487 3.471 3.960 -0.003 0.000 0.315 119 G HA3 -0.487 3.471 3.960 -0.003 0.000 0.315 119 G C 1.477 176.489 174.900 0.185 0.000 1.258 119 G CA 0.713 45.882 45.100 0.114 0.000 1.002 119 G HN 0.313 nan 8.290 nan 0.000 0.551 120 K N 1.645 122.127 120.400 0.136 0.000 2.281 120 K HA -0.101 4.217 4.320 -0.003 0.000 0.203 120 K C 2.151 178.839 176.600 0.148 0.000 1.046 120 K CA 2.540 58.902 56.287 0.124 0.000 0.938 120 K CB -0.402 32.147 32.500 0.082 0.000 0.737 120 K HN 0.740 nan 8.250 nan 0.000 0.458 121 E N -0.597 119.721 120.200 0.196 0.000 2.208 121 E HA -0.095 4.254 4.350 -0.003 0.000 0.193 121 E C -0.183 176.539 176.600 0.204 0.000 0.988 121 E CA 0.140 56.656 56.400 0.193 0.000 0.828 121 E CB -0.030 29.829 29.700 0.264 0.000 0.763 121 E HN 0.214 nan 8.360 nan 0.000 0.478 122 F N 2.443 122.455 119.950 0.104 0.000 2.626 122 F HA 0.050 4.575 4.527 -0.003 0.000 0.353 122 F C 0.393 176.236 175.800 0.072 0.000 1.230 122 F CA -0.262 57.783 58.000 0.076 0.000 1.298 122 F CB -0.387 38.673 39.000 0.101 0.000 1.670 122 F HN -0.209 nan 8.300 nan 0.000 0.633 123 T N 1.693 116.209 114.554 -0.063 0.000 2.813 123 T HA 0.189 4.537 4.350 -0.003 0.000 0.297 123 T C -1.501 173.111 174.700 -0.147 0.000 1.036 123 T CA -1.439 60.623 62.100 -0.063 0.000 1.044 123 T CB 1.234 70.083 68.868 -0.032 0.000 0.993 123 T HN 0.175 nan 8.240 nan 0.000 0.535 124 P HA -0.101 nan 4.420 nan 0.000 0.217 124 P C -1.379 175.868 177.300 -0.090 0.000 1.162 124 P CA 1.655 64.722 63.100 -0.056 0.000 0.901 124 P CB -1.150 30.542 31.700 -0.013 0.000 0.793 125 P HA -0.069 nan 4.420 nan 0.000 0.221 125 P C 1.537 178.768 177.300 -0.114 0.000 1.150 125 P CA 0.977 64.031 63.100 -0.076 0.000 0.800 125 P CB -0.450 31.220 31.700 -0.051 0.000 0.787 126 V N 0.149 119.952 119.914 -0.185 0.000 2.453 126 V HA -0.226 3.892 4.120 -0.003 0.000 0.247 126 V C 2.813 178.706 176.094 -0.334 0.000 1.048 126 V CA 1.748 63.909 62.300 -0.232 0.000 1.049 126 V CB -1.187 30.478 31.823 -0.263 0.000 0.672 126 V HN 0.174 nan 8.190 nan 0.000 0.457 127 Q N 0.192 119.655 119.800 -0.562 0.000 2.050 127 Q HA -0.219 4.120 4.340 -0.003 0.000 0.202 127 Q C 2.267 178.252 176.000 -0.024 0.000 0.980 127 Q CA 2.040 57.610 55.803 -0.388 0.000 0.840 127 Q CB -0.277 28.346 28.738 -0.191 0.000 0.898 127 Q HN 0.609 nan 8.270 nan 0.000 0.424 128 A N 0.746 123.539 122.820 -0.045 0.000 1.940 128 A HA -0.143 4.175 4.320 -0.003 0.000 0.219 128 A C 2.244 179.831 177.584 0.005 0.000 1.176 128 A CA 1.753 53.791 52.037 0.002 0.000 0.631 128 A CB -0.880 18.115 19.000 -0.009 0.000 0.814 128 A HN 0.575 nan 8.150 nan 0.000 0.446 129 A N -1.531 121.271 122.820 -0.030 0.000 1.873 129 A HA -0.053 4.266 4.320 -0.003 0.000 0.215 129 A C 2.081 179.610 177.584 -0.091 0.000 1.186 129 A CA 1.478 53.464 52.037 -0.086 0.000 0.616 129 A CB -0.827 18.088 19.000 -0.142 0.000 0.823 129 A HN 0.545 nan 8.150 nan 0.000 0.442 130 Y N 0.315 120.628 120.300 0.021 0.000 2.274 130 Y HA -0.200 4.348 4.550 -0.003 0.000 0.290 130 Y C 2.819 178.791 175.900 0.120 0.000 1.145 130 Y CA 1.680 59.853 58.100 0.122 0.000 1.203 130 Y CB -0.019 38.614 38.460 0.288 0.000 0.984 130 Y HN 0.317 nan 8.280 nan 0.000 0.533 131 Q N 0.358 120.286 119.800 0.214 0.000 2.079 131 Q HA -0.184 4.154 4.340 -0.003 0.000 0.200 131 Q C 2.091 178.150 176.000 0.098 0.000 0.974 131 Q CA 1.362 57.259 55.803 0.157 0.000 0.840 131 Q CB -0.290 28.519 28.738 0.119 0.000 0.898 131 Q HN 0.472 nan 8.270 nan 0.000 0.430 132 K N -0.103 120.329 120.400 0.053 0.000 2.057 132 K HA -0.104 4.214 4.320 -0.003 0.000 0.207 132 K C 2.204 178.806 176.600 0.002 0.000 1.049 132 K CA 1.239 57.537 56.287 0.018 0.000 0.931 132 K CB -0.079 32.413 32.500 -0.013 0.000 0.714 132 K HN -0.026 nan 8.250 nan 0.000 0.440 133 V N 1.139 121.043 119.914 -0.017 0.000 2.261 133 V HA -0.235 3.883 4.120 -0.003 0.000 0.246 133 V C 2.310 178.430 176.094 0.043 0.000 1.047 133 V CA 2.009 64.282 62.300 -0.043 0.000 1.015 133 V CB -0.490 31.244 31.823 -0.147 0.000 0.642 133 V HN 0.283 nan 8.190 nan 0.000 0.446 134 V N -0.941 119.069 119.914 0.159 0.000 2.626 134 V HA -0.077 4.042 4.120 -0.003 0.000 0.252 134 V C 2.378 178.533 176.094 0.101 0.000 1.067 134 V CA 1.783 64.205 62.300 0.202 0.000 1.081 134 V CB -1.192 30.772 31.823 0.235 0.000 0.686 134 V HN 0.378 nan 8.190 nan 0.000 0.468 135 A N 1.460 124.322 122.820 0.070 0.000 1.897 135 A HA 0.139 4.457 4.320 -0.003 0.000 0.215 135 A C 2.411 180.000 177.584 0.008 0.000 1.181 135 A CA 1.693 53.754 52.037 0.041 0.000 0.620 135 A CB -1.494 17.530 19.000 0.039 0.000 0.821 135 A HN 0.669 nan 8.150 nan 0.000 0.443 136 G N -0.291 108.505 108.800 -0.007 0.000 2.446 136 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.217 136 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.217 136 G C 1.506 176.367 174.900 -0.065 0.000 1.168 136 G CA 1.479 46.559 45.100 -0.034 0.000 0.771 136 G HN 0.336 nan 8.290 nan 0.000 0.551 137 V N 1.472 121.329 119.914 -0.094 0.000 2.358 137 V HA -0.074 4.044 4.120 -0.003 0.000 0.246 137 V C 3.311 179.243 176.094 -0.269 0.000 1.047 137 V CA 1.897 64.062 62.300 -0.226 0.000 1.035 137 V CB -0.901 30.768 31.823 -0.257 0.000 0.658 137 V HN 0.486 nan 8.190 nan 0.000 0.452 138 A N 0.587 123.340 122.820 -0.111 0.000 1.883 138 A HA -0.289 4.030 4.320 -0.003 0.000 0.217 138 A C 2.059 179.612 177.584 -0.051 0.000 1.186 138 A CA 2.401 54.409 52.037 -0.049 0.000 0.624 138 A CB -0.909 18.129 19.000 0.063 0.000 0.822 138 A HN 0.694 nan 8.150 nan 0.000 0.444 139 N N 0.065 118.746 118.700 -0.032 0.000 2.069 139 N HA -0.105 4.633 4.740 -0.003 0.000 0.191 139 N C 1.999 177.514 175.510 0.009 0.000 1.031 139 N CA 1.141 54.191 53.050 -0.001 0.000 0.852 139 N CB -0.285 38.203 38.487 0.002 0.000 1.018 139 N HN 0.501 nan 8.380 nan 0.000 0.423 140 A N 1.185 123.978 122.820 -0.045 0.000 1.908 140 A HA -0.097 4.222 4.320 -0.003 0.000 0.218 140 A C 2.115 179.735 177.584 0.061 0.000 1.181 140 A CA 1.115 53.148 52.037 -0.006 0.000 0.627 140 A CB -0.724 18.286 19.000 0.018 0.000 0.818 140 A HN 0.211 nan 8.150 nan 0.000 0.445 141 L N -1.255 119.823 121.223 -0.241 0.000 2.275 141 L HA -0.085 4.253 4.340 -0.003 0.000 0.215 141 L C 2.524 179.358 176.870 -0.059 0.000 1.119 141 L CA 0.817 55.413 54.840 -0.405 0.000 0.790 141 L CB -0.110 41.201 42.059 -1.245 0.000 0.919 141 L HN 0.440 nan 8.230 nan 0.000 0.443 142 A N -1.520 121.330 122.820 0.050 0.000 2.348 142 A HA -0.035 4.283 4.320 -0.003 0.000 0.224 142 A C 1.806 179.514 177.584 0.207 0.000 1.227 142 A CA 0.290 52.362 52.037 0.058 0.000 0.885 142 A CB -0.661 18.279 19.000 -0.101 0.000 0.933 142 A HN 0.619 nan 8.150 nan 0.000 0.506 143 H N -0.092 119.058 119.070 0.133 0.000 2.422 143 H HA 0.000 4.555 4.556 -0.003 0.000 0.298 143 H C 1.079 176.520 175.328 0.188 0.000 1.098 143 H CA 1.925 58.051 56.048 0.130 0.000 1.315 143 H CB 0.104 29.914 29.762 0.079 0.000 1.382 143 H HN 0.151 nan 8.280 nan 0.000 0.523 144 K N 0.583 120.803 120.400 -0.301 0.000 2.417 144 K HA 0.040 4.358 4.320 -0.003 0.000 0.196 144 K C -0.632 176.055 176.600 0.146 0.000 1.023 144 K CA -0.180 55.999 56.287 -0.179 0.000 1.122 144 K CB -0.060 32.281 32.500 -0.264 0.000 0.850 144 K HN 0.414 nan 8.250 nan 0.000 0.521 145 Y N 1.358 121.690 120.300 0.054 0.000 2.397 145 Y HA -0.010 4.537 4.550 -0.003 0.000 0.335 145 Y C 1.118 177.094 175.900 0.126 0.000 1.213 145 Y CA 0.081 58.229 58.100 0.081 0.000 1.391 145 Y CB 0.574 39.066 38.460 0.053 0.000 1.293 145 Y HN 0.293 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.140 119.070 0.117 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.093 56.048 0.074 0.000 1.023 146 H CB 0.000 29.778 29.762 0.027 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496