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 3bpx_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMDRDIPLK GLLSIILRSH RVFIGRELGH LNLTDAQVAC LLRIHREPGI DATA SEQUENCE KQDELATFFH VDKGTIARTL RRLEESGFIE REQDPENRRR YILEVTRRGE DATA SEQUENCE EIIPLILKVE ERWEDLLFRD FTEDERKLFR KMCRRLAEEA VRMRGEW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.673 174.600 0.122 0.000 1.055 -1 S CA 0.000 58.275 58.200 0.125 0.000 1.107 -1 S CB 0.000 63.313 63.200 0.188 0.000 0.593 0 H N 1.071 120.143 119.070 0.004 0.000 2.495 0 H HA 0.457 5.009 4.556 -0.006 0.000 0.350 0 H C -0.115 175.217 175.328 0.006 0.000 1.202 0 H CA -0.288 55.762 56.048 0.004 0.000 1.322 0 H CB 1.016 30.781 29.762 0.004 0.000 1.544 0 H HN 0.329 nan 8.280 nan 0.000 0.565 1 M N 1.550 121.221 119.600 0.119 0.000 2.249 1 M HA 0.079 4.555 4.480 -0.007 0.000 0.351 1 M C -0.657 175.684 176.300 0.070 0.000 1.180 1 M CA -0.652 54.690 55.300 0.070 0.000 1.127 1 M CB 0.732 33.355 32.600 0.039 0.000 1.546 1 M HN 0.501 nan 8.290 nan 0.000 0.461 2 D N 3.363 123.793 120.400 0.050 0.000 2.443 2 D HA 0.044 4.680 4.640 -0.007 0.000 0.239 2 D C 0.573 176.897 176.300 0.040 0.000 1.136 2 D CA 0.189 54.213 54.000 0.041 0.000 0.879 2 D CB 0.665 41.484 40.800 0.031 0.000 1.195 2 D HN 0.484 nan 8.370 nan 0.000 0.443 3 R N 1.607 122.128 120.500 0.036 0.000 2.310 3 R HA 0.015 4.351 4.340 -0.007 0.000 0.202 3 R C 0.511 176.830 176.300 0.031 0.000 0.933 3 R CA 0.058 56.179 56.100 0.035 0.000 1.054 3 R CB 0.179 30.497 30.300 0.031 0.000 0.985 3 R HN 0.425 nan 8.270 nan 0.000 0.489 4 D N 1.175 121.592 120.400 0.028 0.000 2.137 4 D HA 0.043 4.679 4.640 -0.007 0.000 0.202 4 D C 0.854 177.171 176.300 0.027 0.000 0.970 4 D CA 0.354 54.369 54.000 0.025 0.000 0.837 4 D CB 0.157 40.969 40.800 0.021 0.000 0.981 4 D HN 0.110 nan 8.370 nan 0.000 0.475 5 I N 4.203 124.791 120.570 0.030 0.000 2.996 5 I HA -0.100 4.066 4.170 -0.007 0.000 0.310 5 I C -1.673 174.465 176.117 0.035 0.000 1.225 5 I CA -0.719 60.600 61.300 0.031 0.000 1.442 5 I CB -0.197 37.823 38.000 0.033 0.000 1.334 5 I HN -0.022 nan 8.210 nan 0.000 0.550 6 P HA -0.010 nan 4.420 nan 0.000 0.273 6 P C 0.664 177.990 177.300 0.044 0.000 1.250 6 P CA -0.521 62.601 63.100 0.036 0.000 0.793 6 P CB 1.075 32.793 31.700 0.030 0.000 1.011 7 L N 1.271 122.523 121.223 0.049 0.000 1.990 7 L HA -0.215 4.121 4.340 -0.007 0.000 0.213 7 L C 2.467 179.373 176.870 0.059 0.000 1.072 7 L CA 2.108 56.985 54.840 0.061 0.000 0.755 7 L CB -1.153 40.943 42.059 0.061 0.000 0.889 7 L HN 0.425 nan 8.230 nan 0.000 0.432 8 K N -0.348 120.082 120.400 0.049 0.000 2.074 8 K HA -0.187 4.129 4.320 -0.007 0.000 0.209 8 K C 1.946 178.573 176.600 0.044 0.000 1.048 8 K CA 1.731 58.045 56.287 0.045 0.000 0.926 8 K CB -0.883 31.638 32.500 0.035 0.000 0.713 8 K HN 0.541 nan 8.250 nan 0.000 0.444 9 G N 1.458 110.283 108.800 0.041 0.000 2.418 9 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.217 9 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.217 9 G C 1.783 176.710 174.900 0.044 0.000 1.158 9 G CA 0.820 45.943 45.100 0.038 0.000 0.771 9 G HN 0.298 nan 8.290 nan 0.000 0.545 10 L N 0.107 121.361 121.223 0.051 0.000 2.056 10 L HA 0.006 4.341 4.340 -0.007 0.000 0.207 10 L C 2.779 179.689 176.870 0.067 0.000 1.078 10 L CA 0.223 55.096 54.840 0.055 0.000 0.749 10 L CB -0.357 41.740 42.059 0.064 0.000 0.901 10 L HN 0.097 nan 8.230 nan 0.000 0.433 11 L N -0.635 120.635 121.223 0.078 0.000 2.046 11 L HA -0.170 4.166 4.340 -0.007 0.000 0.208 11 L C 2.673 179.588 176.870 0.075 0.000 1.077 11 L CA 1.603 56.497 54.840 0.091 0.000 0.747 11 L CB -1.285 40.825 42.059 0.084 0.000 0.896 11 L HN 0.250 nan 8.230 nan 0.000 0.432 12 S N -0.014 115.721 115.700 0.059 0.000 2.382 12 S HA -0.112 4.354 4.470 -0.007 0.000 0.228 12 S C 2.035 176.669 174.600 0.057 0.000 1.027 12 S CA 0.984 59.214 58.200 0.050 0.000 0.991 12 S CB -0.114 63.109 63.200 0.039 0.000 0.823 12 S HN 0.305 nan 8.310 nan 0.000 0.469 13 I N 1.235 121.839 120.570 0.056 0.000 2.142 13 I HA -0.195 3.970 4.170 -0.007 0.000 0.240 13 I C 2.059 178.226 176.117 0.084 0.000 1.078 13 I CA 1.248 62.582 61.300 0.057 0.000 1.343 13 I CB -0.410 37.614 38.000 0.040 0.000 1.046 13 I HN 0.242 nan 8.210 nan 0.000 0.405 14 I N 0.515 121.141 120.570 0.093 0.000 2.127 14 I HA -0.332 3.834 4.170 -0.007 0.000 0.241 14 I C 2.413 178.679 176.117 0.248 0.000 1.075 14 I CA 1.646 63.041 61.300 0.160 0.000 1.334 14 I CB -0.359 37.723 38.000 0.137 0.000 1.040 14 I HN 0.205 nan 8.210 nan 0.000 0.405 15 L N 0.036 121.345 121.223 0.143 0.000 2.275 15 L HA -0.177 4.159 4.340 -0.007 0.000 0.215 15 L C 2.654 179.569 176.870 0.076 0.000 1.119 15 L CA 0.729 55.608 54.840 0.064 0.000 0.790 15 L CB -0.438 41.629 42.059 0.013 0.000 0.919 15 L HN 0.198 nan 8.230 nan 0.000 0.443 16 R N 0.673 121.228 120.500 0.091 0.000 2.066 16 R HA -0.148 4.188 4.340 -0.007 0.000 0.232 16 R C 2.566 178.930 176.300 0.107 0.000 1.131 16 R CA 1.910 58.057 56.100 0.079 0.000 0.955 16 R CB -0.554 29.786 30.300 0.066 0.000 0.851 16 R HN 0.417 nan 8.270 nan 0.000 0.432 17 S N -0.322 115.476 115.700 0.165 0.000 2.423 17 S HA -0.176 4.289 4.470 -0.007 0.000 0.231 17 S C 2.024 176.770 174.600 0.244 0.000 1.014 17 S CA 1.148 59.482 58.200 0.224 0.000 0.965 17 S CB -0.616 62.746 63.200 0.269 0.000 0.785 17 S HN 0.532 nan 8.310 nan 0.000 0.495 18 H N 1.973 121.039 119.070 -0.007 0.000 2.395 18 H HA 0.116 4.669 4.556 -0.005 0.000 0.299 18 H C 2.360 177.549 175.328 -0.231 0.000 1.070 18 H CA 1.551 57.300 56.048 -0.499 0.000 1.356 18 H CB -0.242 28.918 29.762 -1.003 0.000 1.401 18 H HN 0.505 nan 8.280 nan 0.000 0.524 19 R N 0.327 120.846 120.500 0.032 0.000 2.096 19 R HA -0.071 4.265 4.340 -0.007 0.000 0.235 19 R C 2.332 178.620 176.300 -0.020 0.000 1.127 19 R CA 1.338 57.447 56.100 0.014 0.000 0.968 19 R CB -0.081 30.238 30.300 0.031 0.000 0.861 19 R HN 0.129 nan 8.270 nan 0.000 0.440 20 V N 0.558 120.488 119.914 0.027 0.000 2.358 20 V HA -0.203 3.913 4.120 -0.007 0.000 0.246 20 V C 1.972 178.092 176.094 0.042 0.000 1.047 20 V CA 1.731 64.056 62.300 0.042 0.000 1.035 20 V CB -0.631 31.242 31.823 0.084 0.000 0.658 20 V HN 0.289 nan 8.190 nan 0.000 0.452 21 F N 0.261 120.152 119.950 -0.098 0.000 2.095 21 F HA -0.197 4.326 4.527 -0.007 0.000 0.298 21 F C 2.253 177.951 175.800 -0.170 0.000 1.104 21 F CA 1.571 59.511 58.000 -0.099 0.000 1.232 21 F CB -0.202 38.752 39.000 -0.076 0.000 0.987 21 F HN 0.011 nan 8.300 nan 0.000 0.475 22 I N 0.487 120.942 120.570 -0.192 0.000 2.163 22 I HA -0.263 3.903 4.170 -0.007 0.000 0.243 22 I C 2.796 178.807 176.117 -0.177 0.000 1.085 22 I CA 1.692 62.853 61.300 -0.231 0.000 1.347 22 I CB -2.161 35.702 38.000 -0.228 0.000 1.044 22 I HN 0.281 nan 8.210 nan 0.000 0.408 23 G N 0.402 109.128 108.800 -0.124 0.000 2.446 23 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.217 23 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.217 23 G C 1.910 176.756 174.900 -0.089 0.000 1.168 23 G CA 0.951 46.000 45.100 -0.086 0.000 0.771 23 G HN 0.328 nan 8.290 nan 0.000 0.551 24 R N 0.145 120.570 120.500 -0.125 0.000 2.115 24 R HA -0.022 4.314 4.340 -0.007 0.000 0.230 24 R C 2.167 178.377 176.300 -0.150 0.000 1.111 24 R CA 1.336 57.359 56.100 -0.129 0.000 0.976 24 R CB -0.035 30.172 30.300 -0.155 0.000 0.870 24 R HN 0.255 nan 8.270 nan 0.000 0.445 25 E N -0.194 119.843 120.200 -0.270 0.000 2.318 25 E HA -0.007 4.339 4.350 -0.007 0.000 0.193 25 E C 1.169 177.736 176.600 -0.056 0.000 0.998 25 E CA 0.629 56.895 56.400 -0.223 0.000 0.859 25 E CB 0.566 29.988 29.700 -0.463 0.000 0.812 25 E HN 0.388 nan 8.360 nan 0.000 0.492 26 L N -0.970 120.177 121.223 -0.126 0.000 3.386 26 L HA 0.282 4.618 4.340 -0.007 0.000 0.307 26 L C 1.799 178.517 176.870 -0.253 0.000 1.235 26 L CA 0.050 54.741 54.840 -0.250 0.000 1.056 26 L CB 0.785 42.721 42.059 -0.205 0.000 1.453 26 L HN 0.016 nan 8.230 nan 0.000 0.615 27 G N 0.468 109.210 108.800 -0.097 0.000 2.448 27 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.219 27 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.219 27 G C 1.344 176.225 174.900 -0.031 0.000 1.127 27 G CA 1.007 46.077 45.100 -0.049 0.000 0.766 27 G HN 0.610 nan 8.290 nan 0.000 0.552 28 H N -0.164 118.886 119.070 -0.033 0.000 2.555 28 H HA 0.183 4.739 4.556 -0.000 0.000 0.269 28 H C 1.651 176.982 175.328 0.005 0.000 0.988 28 H CA 0.197 56.235 56.048 -0.017 0.000 1.178 28 H CB -0.291 29.457 29.762 -0.024 0.000 1.373 28 H HN 0.336 nan 8.280 nan 0.000 0.588 29 L N 0.698 121.706 121.223 -0.358 0.000 2.700 29 L HA 0.090 4.426 4.340 -0.007 0.000 0.234 29 L C 0.009 176.873 176.870 -0.010 0.000 1.156 29 L CA -0.098 54.641 54.840 -0.168 0.000 0.946 29 L CB -0.102 41.814 42.059 -0.239 0.000 1.216 29 L HN 0.131 nan 8.230 nan 0.000 0.493 30 N N 0.682 119.365 118.700 -0.029 0.000 2.776 30 N HA -0.160 4.576 4.740 -0.007 0.000 0.249 30 N C -0.451 175.072 175.510 0.022 0.000 1.111 30 N CA 0.787 53.840 53.050 0.006 0.000 0.711 30 N CB -1.495 37.003 38.487 0.019 0.000 1.065 30 N HN 0.325 nan 8.380 nan 0.000 0.556 31 L N 0.451 121.661 121.223 -0.022 0.000 2.334 31 L HA 0.557 4.893 4.340 -0.007 0.000 0.276 31 L C 1.053 177.894 176.870 -0.049 0.000 1.014 31 L CA -0.488 54.335 54.840 -0.028 0.000 0.815 31 L CB 1.938 43.951 42.059 -0.077 0.000 1.268 31 L HN 0.152 nan 8.230 nan 0.000 0.428 32 T N -3.467 111.063 114.554 -0.039 0.000 2.910 32 T HA 0.241 4.587 4.350 -0.007 0.000 0.287 32 T C 0.402 175.075 174.700 -0.047 0.000 1.050 32 T CA -0.713 61.361 62.100 -0.045 0.000 1.011 32 T CB 2.046 70.891 68.868 -0.038 0.000 1.195 32 T HN 0.459 nan 8.240 nan 0.000 0.540 33 D N 0.496 120.873 120.400 -0.039 0.000 2.117 33 D HA -0.051 4.585 4.640 -0.007 0.000 0.197 33 D C 2.281 178.555 176.300 -0.043 0.000 0.987 33 D CA 1.801 55.794 54.000 -0.012 0.000 0.829 33 D CB -0.562 40.251 40.800 0.021 0.000 0.961 33 D HN 0.699 nan 8.370 nan 0.000 0.460 34 A N 0.269 123.041 122.820 -0.080 0.000 1.902 34 A HA -0.216 4.100 4.320 -0.007 0.000 0.217 34 A C 2.170 179.666 177.584 -0.147 0.000 1.181 34 A CA 1.583 53.527 52.037 -0.155 0.000 0.623 34 A CB -0.608 18.302 19.000 -0.150 0.000 0.818 34 A HN 0.308 nan 8.150 nan 0.000 0.443 35 Q N -0.621 119.131 119.800 -0.080 0.000 2.079 35 Q HA -0.102 4.234 4.340 -0.007 0.000 0.200 35 Q C 2.158 178.139 176.000 -0.031 0.000 0.974 35 Q CA 1.549 57.326 55.803 -0.043 0.000 0.840 35 Q CB -0.307 28.426 28.738 -0.007 0.000 0.898 35 Q HN 0.495 nan 8.270 nan 0.000 0.430 36 V N 0.979 120.871 119.914 -0.035 0.000 2.343 36 V HA -0.290 3.826 4.120 -0.007 0.000 0.247 36 V C 2.276 178.381 176.094 0.018 0.000 1.051 36 V CA 1.782 64.068 62.300 -0.022 0.000 1.036 36 V CB -0.957 30.857 31.823 -0.015 0.000 0.654 36 V HN 0.394 nan 8.190 nan 0.000 0.451 37 A N -0.845 121.980 122.820 0.008 0.000 1.865 37 A HA -0.288 4.028 4.320 -0.007 0.000 0.217 37 A C 2.388 180.092 177.584 0.199 0.000 1.191 37 A CA 2.416 54.504 52.037 0.084 0.000 0.623 37 A CB -1.224 17.739 19.000 -0.061 0.000 0.826 37 A HN 0.591 nan 8.150 nan 0.000 0.444 38 C N -1.525 117.808 119.300 0.054 0.000 2.432 38 C HA -0.065 4.391 4.460 -0.007 0.000 0.277 38 C C 2.538 177.624 174.990 0.160 0.000 1.249 38 C CA 1.071 60.197 59.018 0.180 0.000 1.725 38 C CB -1.524 26.254 27.740 0.063 0.000 2.028 38 C HN 0.665 nan 8.230 nan 0.000 0.477 39 L N 0.601 121.877 121.223 0.087 0.000 1.990 39 L HA -0.160 4.176 4.340 -0.007 0.000 0.213 39 L C 2.386 179.311 176.870 0.091 0.000 1.072 39 L CA 1.892 56.771 54.840 0.066 0.000 0.755 39 L CB -0.671 41.383 42.059 -0.010 0.000 0.889 39 L HN 0.317 nan 8.230 nan 0.000 0.432 40 L N -1.260 120.016 121.223 0.088 0.000 2.046 40 L HA -0.220 4.116 4.340 -0.007 0.000 0.208 40 L C 2.730 179.685 176.870 0.142 0.000 1.077 40 L CA 1.319 56.229 54.840 0.117 0.000 0.747 40 L CB -0.518 41.600 42.059 0.097 0.000 0.896 40 L HN 0.251 nan 8.230 nan 0.000 0.432 41 R N 0.808 121.385 120.500 0.128 0.000 2.096 41 R HA -0.123 4.213 4.340 -0.007 0.000 0.235 41 R C 2.023 178.322 176.300 -0.000 0.000 1.127 41 R CA 1.600 57.712 56.100 0.019 0.000 0.968 41 R CB -0.467 29.851 30.300 0.031 0.000 0.861 41 R HN 0.308 nan 8.270 nan 0.000 0.440 42 I N -0.808 119.806 120.570 0.073 0.000 2.353 42 I HA -0.183 3.983 4.170 -0.007 0.000 0.248 42 I C 2.109 178.260 176.117 0.056 0.000 1.119 42 I CA 1.335 62.668 61.300 0.056 0.000 1.417 42 I CB -0.402 37.651 38.000 0.087 0.000 1.078 42 I HN 0.326 nan 8.210 nan 0.000 0.421 43 H N 2.391 121.463 119.070 0.003 0.000 2.387 43 H HA -0.191 4.361 4.556 -0.006 0.000 0.299 43 H C 2.278 177.597 175.328 -0.014 0.000 1.099 43 H CA 1.922 57.969 56.048 -0.003 0.000 1.315 43 H CB -0.029 29.731 29.762 -0.004 0.000 1.380 43 H HN 0.291 nan 8.280 nan 0.000 0.513 44 R N 0.105 120.505 120.500 -0.166 0.000 2.299 44 R HA 0.039 4.375 4.340 -0.007 0.000 0.197 44 R C 0.288 176.482 176.300 -0.177 0.000 0.971 44 R CA 1.079 57.038 56.100 -0.235 0.000 1.030 44 R CB 0.196 30.436 30.300 -0.102 0.000 0.932 44 R HN 0.407 nan 8.270 nan 0.000 0.477 45 E N 1.948 122.068 120.200 -0.132 0.000 3.352 45 E HA 0.261 4.607 4.350 -0.007 0.000 0.254 45 E C -2.510 174.051 176.600 -0.066 0.000 1.229 45 E CA -2.495 53.843 56.400 -0.104 0.000 0.949 45 E CB 1.220 30.852 29.700 -0.114 0.000 1.373 45 E HN 0.090 nan 8.360 nan 0.000 0.392 46 P HA 0.066 nan 4.420 nan 0.000 0.265 46 P C 0.801 178.091 177.300 -0.016 0.000 1.193 46 P CA 1.386 64.471 63.100 -0.025 0.000 0.765 46 P CB 1.211 32.896 31.700 -0.026 0.000 0.823 47 G N 2.732 111.534 108.800 0.004 0.000 2.194 47 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.236 47 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.236 47 G C 0.236 175.141 174.900 0.009 0.000 0.987 47 G CA -0.093 45.012 45.100 0.008 0.000 0.635 47 G HN 0.628 nan 8.290 nan 0.000 0.520 48 I N 1.024 121.595 120.570 0.001 0.000 2.815 48 I HA 0.340 4.506 4.170 -0.007 0.000 0.291 48 I C 0.628 176.764 176.117 0.032 0.000 1.209 48 I CA -0.045 61.255 61.300 -0.001 0.000 1.431 48 I CB 0.391 38.376 38.000 -0.025 0.000 1.351 48 I HN 0.051 nan 8.210 nan 0.000 0.585 49 K N 5.164 125.586 120.400 0.036 0.000 2.154 49 K HA 0.079 4.395 4.320 -0.007 0.000 0.264 49 K C 0.573 177.228 176.600 0.091 0.000 1.008 49 K CA -0.109 56.216 56.287 0.064 0.000 0.937 49 K CB 0.949 33.478 32.500 0.048 0.000 1.002 49 K HN 0.584 nan 8.250 nan 0.000 0.469 50 Q N 1.597 121.475 119.800 0.129 0.000 2.096 50 Q HA -0.262 4.074 4.340 -0.007 0.000 0.204 50 Q C 0.690 176.768 176.000 0.130 0.000 0.982 50 Q CA 2.480 58.368 55.803 0.141 0.000 0.850 50 Q CB 0.012 28.854 28.738 0.172 0.000 0.901 50 Q HN 0.775 nan 8.270 nan 0.000 0.422 51 D N -0.736 119.732 120.400 0.113 0.000 2.219 51 D HA -0.186 4.449 4.640 -0.007 0.000 0.205 51 D C 1.338 177.694 176.300 0.093 0.000 0.970 51 D CA 1.318 55.375 54.000 0.095 0.000 0.851 51 D CB -0.096 40.748 40.800 0.073 0.000 0.943 51 D HN 0.453 nan 8.370 nan 0.000 0.488 52 E N -0.425 119.825 120.200 0.083 0.000 2.152 52 E HA -0.062 4.284 4.350 -0.007 0.000 0.192 52 E C 1.793 178.453 176.600 0.100 0.000 0.983 52 E CA 0.203 56.647 56.400 0.073 0.000 0.818 52 E CB -0.007 29.716 29.700 0.038 0.000 0.758 52 E HN 0.218 nan 8.360 nan 0.000 0.467 53 L N 0.990 122.287 121.223 0.124 0.000 2.056 53 L HA -0.075 4.261 4.340 -0.007 0.000 0.207 53 L C 2.242 179.296 176.870 0.307 0.000 1.078 53 L CA 1.654 56.612 54.840 0.197 0.000 0.749 53 L CB -0.618 41.594 42.059 0.255 0.000 0.901 53 L HN 0.027 nan 8.230 nan 0.000 0.433 54 A N -1.705 121.255 122.820 0.234 0.000 1.883 54 A HA -0.232 4.084 4.320 -0.007 0.000 0.217 54 A C 2.287 179.973 177.584 0.170 0.000 1.186 54 A CA 2.438 54.598 52.037 0.204 0.000 0.624 54 A CB -1.148 17.925 19.000 0.121 0.000 0.822 54 A HN 0.470 nan 8.150 nan 0.000 0.444 55 T N -0.896 113.742 114.554 0.139 0.000 2.777 55 T HA -0.103 4.243 4.350 -0.007 0.000 0.266 55 T C 1.610 176.387 174.700 0.130 0.000 1.040 55 T CA 1.463 63.639 62.100 0.127 0.000 1.141 55 T CB -0.396 68.539 68.868 0.111 0.000 0.868 55 T HN 0.475 nan 8.240 nan 0.000 0.444 56 F N 1.540 121.458 119.950 -0.052 0.000 2.069 56 F HA -0.084 4.439 4.527 -0.007 0.000 0.298 56 F C 1.453 177.147 175.800 -0.177 0.000 1.113 56 F CA 1.225 59.108 58.000 -0.195 0.000 1.214 56 F CB -0.519 38.220 39.000 -0.435 0.000 0.978 56 F HN 0.112 nan 8.300 nan 0.000 0.474 57 F N -0.558 119.390 119.950 -0.002 0.000 2.780 57 F HA 0.081 4.604 4.527 -0.006 0.000 0.299 57 F C 0.792 176.597 175.800 0.009 0.000 1.146 57 F CA 0.997 58.946 58.000 -0.085 0.000 1.428 57 F CB -1.529 37.508 39.000 0.062 0.000 1.115 57 F HN 0.175 nan 8.300 nan 0.000 0.583 58 H N -0.411 118.705 119.070 0.078 0.000 2.672 58 H HA -0.083 4.469 4.556 -0.007 0.000 0.325 58 H C -0.913 174.462 175.328 0.080 0.000 1.158 58 H CA -0.102 55.982 56.048 0.060 0.000 1.134 58 H CB -1.177 28.598 29.762 0.021 0.000 1.553 58 H HN 0.067 nan 8.280 nan 0.000 0.419 59 V N -0.663 119.215 119.914 -0.060 0.000 3.040 59 V HA 0.541 4.657 4.120 -0.007 0.000 0.312 59 V C 0.434 176.483 176.094 -0.075 0.000 1.115 59 V CA -0.579 61.683 62.300 -0.064 0.000 0.998 59 V CB 2.180 34.019 31.823 0.028 0.000 1.042 59 V HN 0.489 nan 8.190 nan 0.000 0.433 60 D N 1.338 121.697 120.400 -0.068 0.000 2.377 60 D HA 0.087 4.723 4.640 -0.007 0.000 0.245 60 D C 0.826 177.123 176.300 -0.006 0.000 1.196 60 D CA -0.262 53.712 54.000 -0.044 0.000 0.962 60 D CB 1.709 42.486 40.800 -0.039 0.000 1.127 60 D HN 0.779 nan 8.370 nan 0.000 0.471 61 K N 0.591 120.994 120.400 0.005 0.000 2.020 61 K HA -0.170 4.146 4.320 -0.007 0.000 0.212 61 K C 2.065 178.674 176.600 0.015 0.000 1.050 61 K CA 1.847 58.148 56.287 0.023 0.000 0.929 61 K CB -0.899 31.617 32.500 0.027 0.000 0.714 61 K HN 0.612 nan 8.250 nan 0.000 0.443 62 G N -0.034 108.768 108.800 0.005 0.000 2.469 62 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.219 62 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.219 62 G C 1.438 176.334 174.900 -0.007 0.000 1.150 62 G CA 1.542 46.641 45.100 -0.002 0.000 0.763 62 G HN 0.400 nan 8.290 nan 0.000 0.561 63 T N 0.997 115.545 114.554 -0.009 0.000 2.674 63 T HA -0.141 4.205 4.350 -0.007 0.000 0.265 63 T C 2.301 176.991 174.700 -0.016 0.000 1.039 63 T CA 1.220 63.310 62.100 -0.017 0.000 1.150 63 T CB -0.182 68.674 68.868 -0.020 0.000 0.864 63 T HN 0.166 nan 8.240 nan 0.000 0.427 64 I N 1.377 121.950 120.570 0.004 0.000 2.226 64 I HA -0.067 4.099 4.170 -0.007 0.000 0.245 64 I C 2.501 178.624 176.117 0.010 0.000 1.100 64 I CA 1.035 62.348 61.300 0.021 0.000 1.374 64 I CB -0.633 37.414 38.000 0.079 0.000 1.057 64 I HN 0.194 nan 8.210 nan 0.000 0.413 65 A N 0.257 123.079 122.820 0.005 0.000 1.902 65 A HA -0.271 4.045 4.320 -0.007 0.000 0.217 65 A C 2.553 180.120 177.584 -0.029 0.000 1.181 65 A CA 1.988 54.016 52.037 -0.016 0.000 0.623 65 A CB -0.740 18.249 19.000 -0.018 0.000 0.818 65 A HN 0.475 nan 8.150 nan 0.000 0.443 66 R N -0.921 119.564 120.500 -0.025 0.000 2.081 66 R HA -0.113 4.223 4.340 -0.007 0.000 0.235 66 R C 2.108 178.389 176.300 -0.030 0.000 1.131 66 R CA 2.031 58.114 56.100 -0.029 0.000 0.960 66 R CB -0.500 29.784 30.300 -0.026 0.000 0.856 66 R HN 0.502 nan 8.270 nan 0.000 0.436 67 T N 1.281 115.816 114.554 -0.032 0.000 2.777 67 T HA -0.053 4.293 4.350 -0.007 0.000 0.266 67 T C 1.766 176.455 174.700 -0.018 0.000 1.040 67 T CA 1.121 63.200 62.100 -0.035 0.000 1.141 67 T CB -0.082 68.748 68.868 -0.064 0.000 0.868 67 T HN 0.166 nan 8.240 nan 0.000 0.444 68 L N 0.626 121.842 121.223 -0.012 0.000 2.131 68 L HA -0.050 4.286 4.340 -0.007 0.000 0.210 68 L C 2.831 179.688 176.870 -0.021 0.000 1.092 68 L CA 1.175 56.014 54.840 -0.002 0.000 0.759 68 L CB -0.474 41.585 42.059 0.001 0.000 0.903 68 L HN 0.184 nan 8.230 nan 0.000 0.435 69 R N 0.491 120.968 120.500 -0.038 0.000 2.096 69 R HA -0.153 4.183 4.340 -0.007 0.000 0.235 69 R C 2.446 178.721 176.300 -0.042 0.000 1.127 69 R CA 1.311 57.381 56.100 -0.051 0.000 0.968 69 R CB -0.029 30.239 30.300 -0.053 0.000 0.861 69 R HN 0.278 nan 8.270 nan 0.000 0.440 70 R N 0.139 120.622 120.500 -0.029 0.000 2.075 70 R HA -0.077 4.259 4.340 -0.007 0.000 0.232 70 R C 2.407 178.696 176.300 -0.018 0.000 1.126 70 R CA 1.375 57.459 56.100 -0.026 0.000 0.963 70 R CB -0.373 29.919 30.300 -0.012 0.000 0.858 70 R HN 0.268 nan 8.270 nan 0.000 0.435 71 L N 0.600 121.837 121.223 0.025 0.000 2.046 71 L HA -0.186 4.150 4.340 -0.007 0.000 0.208 71 L C 2.638 179.505 176.870 -0.005 0.000 1.077 71 L CA 1.452 56.346 54.840 0.090 0.000 0.747 71 L CB -0.418 41.720 42.059 0.131 0.000 0.896 71 L HN 0.276 nan 8.230 nan 0.000 0.432 72 E N 0.493 120.678 120.200 -0.024 0.000 2.077 72 E HA -0.252 4.094 4.350 -0.007 0.000 0.193 72 E C 1.973 178.509 176.600 -0.106 0.000 0.989 72 E CA 1.391 57.759 56.400 -0.054 0.000 0.800 72 E CB 0.070 29.739 29.700 -0.051 0.000 0.746 72 E HN 0.462 nan 8.360 nan 0.000 0.452 73 E N -0.084 120.052 120.200 -0.107 0.000 2.118 73 E HA -0.132 4.214 4.350 -0.007 0.000 0.195 73 E C 1.979 178.456 176.600 -0.204 0.000 0.992 73 E CA 1.221 57.546 56.400 -0.124 0.000 0.804 73 E CB 0.019 29.662 29.700 -0.095 0.000 0.741 73 E HN 0.119 nan 8.360 nan 0.000 0.458 74 S N -0.743 114.773 115.700 -0.307 0.000 2.562 74 S HA 0.083 4.549 4.470 -0.007 0.000 0.221 74 S C 1.314 175.426 174.600 -0.815 0.000 0.975 74 S CA 0.545 58.378 58.200 -0.612 0.000 0.918 74 S CB 0.486 63.183 63.200 -0.838 0.000 0.772 74 S HN 0.530 nan 8.310 nan 0.000 0.531 75 G N 0.802 109.336 108.800 -0.444 0.000 2.153 75 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.252 75 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.252 75 G C 0.415 175.227 174.900 -0.148 0.000 0.994 75 G CA 0.308 45.246 45.100 -0.269 0.000 0.698 75 G HN 0.518 nan 8.290 nan 0.000 0.521 76 F N 0.268 120.211 119.950 -0.011 0.000 2.512 76 F HA 0.386 4.908 4.527 -0.008 0.000 0.296 76 F C 1.766 177.569 175.800 0.005 0.000 1.110 76 F CA 0.371 58.367 58.000 -0.007 0.000 1.446 76 F CB -0.025 38.966 39.000 -0.014 0.000 1.092 76 F HN 0.521 nan 8.300 nan 0.000 0.554 77 I N -1.786 118.882 120.570 0.162 0.000 2.969 77 I HA 0.584 4.750 4.170 -0.007 0.000 0.307 77 I C -1.051 175.099 176.117 0.055 0.000 1.149 77 I CA -1.107 60.256 61.300 0.105 0.000 1.008 77 I CB 2.599 40.657 38.000 0.096 0.000 1.232 77 I HN -0.001 nan 8.210 nan 0.000 0.435 78 E N 3.155 123.385 120.200 0.050 0.000 2.238 78 E HA 0.568 4.914 4.350 -0.007 0.000 0.267 78 E C -1.265 175.360 176.600 0.041 0.000 0.887 78 E CA -1.083 55.337 56.400 0.033 0.000 0.769 78 E CB 2.663 32.384 29.700 0.034 0.000 1.187 78 E HN 0.642 nan 8.360 nan 0.000 0.416 79 R N 1.993 122.509 120.500 0.027 0.000 2.393 79 R HA 0.273 4.609 4.340 -0.007 0.000 0.315 79 R C -1.121 175.251 176.300 0.119 0.000 0.952 79 R CA -0.349 55.779 56.100 0.047 0.000 0.842 79 R CB 1.316 31.575 30.300 -0.068 0.000 1.163 79 R HN 0.674 nan 8.270 nan 0.000 0.450 80 E N 1.927 122.248 120.200 0.202 0.000 2.256 80 E HA 0.128 4.474 4.350 -0.007 0.000 0.267 80 E C -1.285 175.473 176.600 0.263 0.000 0.892 80 E CA -0.901 55.626 56.400 0.211 0.000 0.775 80 E CB 2.408 32.170 29.700 0.105 0.000 1.207 80 E HN 0.414 nan 8.360 nan 0.000 0.420 81 Q N 2.115 122.008 119.800 0.154 0.000 2.313 81 Q HA -0.019 4.317 4.340 -0.007 0.000 0.266 81 Q C -0.657 175.276 176.000 -0.111 0.000 0.989 81 Q CA -0.336 55.379 55.803 -0.146 0.000 0.890 81 Q CB 0.696 29.362 28.738 -0.120 0.000 1.200 81 Q HN 0.420 nan 8.270 nan 0.000 0.396 82 D N 6.301 126.596 120.400 -0.174 0.000 2.382 82 D HA 0.011 4.647 4.640 -0.007 0.000 0.259 82 D C -1.554 174.698 176.300 -0.080 0.000 1.224 82 D CA -1.827 52.116 54.000 -0.095 0.000 0.894 82 D CB 1.223 41.965 40.800 -0.097 0.000 1.127 82 D HN 0.410 nan 8.370 nan 0.000 0.487 83 P HA -0.145 nan 4.420 nan 0.000 0.219 83 P C 0.550 177.829 177.300 -0.036 0.000 1.146 83 P CA 0.948 64.027 63.100 -0.035 0.000 0.808 83 P CB 0.484 32.172 31.700 -0.020 0.000 0.779 84 E N -0.982 119.196 120.200 -0.037 0.000 2.474 84 E HA 0.050 4.396 4.350 -0.007 0.000 0.194 84 E C 0.457 177.034 176.600 -0.039 0.000 1.041 84 E CA 0.284 56.665 56.400 -0.031 0.000 0.874 84 E CB -0.055 29.631 29.700 -0.025 0.000 0.914 84 E HN 0.218 nan 8.360 nan 0.000 0.498 85 N N 0.319 118.984 118.700 -0.058 0.000 3.049 85 N HA 0.008 4.744 4.740 -0.007 0.000 0.241 85 N C 0.282 175.723 175.510 -0.115 0.000 1.323 85 N CA -0.042 52.966 53.050 -0.069 0.000 0.824 85 N CB 0.616 39.067 38.487 -0.060 0.000 1.557 85 N HN -0.181 nan 8.380 nan 0.000 0.612 86 R N 2.101 122.536 120.500 -0.108 0.000 2.249 86 R HA 0.005 4.341 4.340 -0.007 0.000 0.230 86 R C 1.118 177.280 176.300 -0.230 0.000 1.121 86 R CA 1.333 57.344 56.100 -0.149 0.000 0.997 86 R CB -0.326 29.922 30.300 -0.088 0.000 0.867 86 R HN 0.407 nan 8.270 nan 0.000 0.465 87 R N 0.174 120.566 120.500 -0.179 0.000 2.297 87 R HA 0.200 4.535 4.340 -0.007 0.000 0.197 87 R C 0.236 176.392 176.300 -0.239 0.000 0.943 87 R CA 0.083 56.081 56.100 -0.170 0.000 1.038 87 R CB 0.173 30.435 30.300 -0.064 0.000 0.957 87 R HN 0.145 nan 8.270 nan 0.000 0.484 88 R N -0.067 120.263 120.500 -0.283 0.000 2.643 88 R HA 0.314 4.649 4.340 -0.007 0.000 0.272 88 R C -1.149 174.892 176.300 -0.432 0.000 0.995 88 R CA -0.565 55.405 56.100 -0.217 0.000 1.032 88 R CB 1.082 31.326 30.300 -0.093 0.000 1.126 88 R HN -0.092 nan 8.270 nan 0.000 0.505 89 Y N 1.046 121.357 120.300 0.019 0.000 2.350 89 Y HA 0.388 4.934 4.550 -0.006 0.000 0.338 89 Y C 0.059 175.972 175.900 0.021 0.000 0.961 89 Y CA -0.643 57.469 58.100 0.019 0.000 1.100 89 Y CB 1.347 39.821 38.460 0.022 0.000 1.179 89 Y HN 0.312 nan 8.280 nan 0.000 0.454 90 I N 5.195 125.855 120.570 0.150 0.000 2.365 90 I HA 0.308 4.474 4.170 -0.007 0.000 0.291 90 I C -0.564 175.620 176.117 0.110 0.000 1.004 90 I CA -0.377 60.981 61.300 0.096 0.000 1.311 90 I CB 0.788 38.820 38.000 0.053 0.000 1.401 90 I HN 0.377 nan 8.210 nan 0.000 0.491 91 L N 6.253 127.527 121.223 0.085 0.000 2.334 91 L HA 0.651 4.987 4.340 -0.007 0.000 0.273 91 L C -0.250 176.655 176.870 0.058 0.000 1.013 91 L CA -0.534 54.352 54.840 0.077 0.000 0.816 91 L CB 1.708 43.815 42.059 0.080 0.000 1.278 91 L HN 0.600 nan 8.230 nan 0.000 0.431 92 E N 1.183 121.419 120.200 0.060 0.000 2.352 92 E HA 0.396 4.742 4.350 -0.007 0.000 0.280 92 E C -1.824 174.818 176.600 0.071 0.000 0.930 92 E CA -0.664 55.769 56.400 0.055 0.000 0.765 92 E CB 2.852 32.580 29.700 0.046 0.000 1.219 92 E HN 0.295 nan 8.360 nan 0.000 0.434 93 V N 3.187 123.150 119.914 0.081 0.000 2.583 93 V HA 0.191 4.307 4.120 -0.007 0.000 0.287 93 V C 0.910 177.059 176.094 0.093 0.000 1.051 93 V CA -0.015 62.346 62.300 0.102 0.000 1.010 93 V CB 0.978 32.877 31.823 0.127 0.000 0.988 93 V HN 0.852 nan 8.190 nan 0.000 0.478 94 T N 2.438 117.054 114.554 0.102 0.000 2.770 94 T HA 0.236 4.582 4.350 -0.007 0.000 0.281 94 T C 1.219 175.971 174.700 0.086 0.000 0.981 94 T CA -0.246 61.906 62.100 0.087 0.000 0.955 94 T CB 0.824 69.745 68.868 0.088 0.000 1.060 94 T HN 0.570 nan 8.240 nan 0.000 0.531 95 R N -0.032 120.510 120.500 0.070 0.000 2.083 95 R HA -0.084 4.252 4.340 -0.007 0.000 0.237 95 R C 2.709 179.054 176.300 0.075 0.000 1.137 95 R CA 1.464 57.601 56.100 0.062 0.000 0.951 95 R CB -0.209 30.119 30.300 0.048 0.000 0.851 95 R HN 0.668 nan 8.270 nan 0.000 0.434 96 R N -0.943 119.618 120.500 0.103 0.000 2.092 96 R HA -0.058 4.278 4.340 -0.007 0.000 0.231 96 R C 2.327 178.744 176.300 0.196 0.000 1.119 96 R CA 1.223 57.414 56.100 0.152 0.000 0.970 96 R CB -0.376 30.029 30.300 0.175 0.000 0.864 96 R HN 0.374 nan 8.270 nan 0.000 0.440 97 G N 0.933 109.861 108.800 0.214 0.000 2.408 97 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.217 97 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.217 97 G C 1.205 176.085 174.900 -0.034 0.000 1.150 97 G CA 0.291 45.456 45.100 0.107 0.000 0.776 97 G HN 0.166 nan 8.290 nan 0.000 0.542 98 E N 0.796 121.009 120.200 0.021 0.000 2.204 98 E HA -0.088 4.258 4.350 -0.007 0.000 0.195 98 E C 2.342 178.912 176.600 -0.049 0.000 0.990 98 E CA 0.633 57.029 56.400 -0.007 0.000 0.821 98 E CB -0.134 29.599 29.700 0.054 0.000 0.750 98 E HN 0.622 nan 8.360 nan 0.000 0.477 99 E N 0.257 120.441 120.200 -0.026 0.000 2.204 99 E HA -0.119 4.227 4.350 -0.007 0.000 0.194 99 E C 2.203 178.753 176.600 -0.083 0.000 0.989 99 E CA 0.910 57.291 56.400 -0.032 0.000 0.824 99 E CB -0.134 29.571 29.700 0.009 0.000 0.756 99 E HN 0.412 nan 8.360 nan 0.000 0.477 100 I N -2.046 118.429 120.570 -0.159 0.000 3.427 100 I HA -0.051 4.115 4.170 -0.007 0.000 0.288 100 I C 1.874 177.860 176.117 -0.218 0.000 1.249 100 I CA 0.054 61.221 61.300 -0.222 0.000 1.421 100 I CB 0.018 37.772 38.000 -0.410 0.000 1.086 100 I HN -0.094 nan 8.210 nan 0.000 0.448 101 I N 2.523 122.955 120.570 -0.231 0.000 2.113 101 I HA -0.198 3.968 4.170 -0.007 0.000 0.242 101 I C 0.095 176.106 176.117 -0.176 0.000 1.057 101 I CA 2.267 63.413 61.300 -0.257 0.000 1.314 101 I CB -2.661 35.086 38.000 -0.422 0.000 1.022 101 I HN 0.243 nan 8.210 nan 0.000 0.408 102 P HA -0.147 nan 4.420 nan 0.000 0.216 102 P C 2.253 179.523 177.300 -0.051 0.000 1.153 102 P CA 1.335 64.392 63.100 -0.071 0.000 0.858 102 P CB -0.027 31.644 31.700 -0.048 0.000 0.789 103 L N -1.593 119.589 121.223 -0.067 0.000 2.083 103 L HA -0.169 4.167 4.340 -0.007 0.000 0.209 103 L C 2.404 179.246 176.870 -0.047 0.000 1.083 103 L CA 1.377 56.186 54.840 -0.051 0.000 0.752 103 L CB -0.770 41.245 42.059 -0.074 0.000 0.899 103 L HN -0.042 nan 8.230 nan 0.000 0.433 104 I N -0.328 120.195 120.570 -0.079 0.000 2.202 104 I HA -0.297 3.869 4.170 -0.007 0.000 0.242 104 I C 2.410 178.528 176.117 0.002 0.000 1.091 104 I CA 1.239 62.505 61.300 -0.056 0.000 1.368 104 I CB -0.208 37.736 38.000 -0.092 0.000 1.058 104 I HN 0.199 nan 8.210 nan 0.000 0.410 105 L N 0.556 121.776 121.223 -0.005 0.000 2.127 105 L HA -0.233 4.103 4.340 -0.007 0.000 0.211 105 L C 2.549 179.461 176.870 0.070 0.000 1.089 105 L CA 1.138 55.999 54.840 0.036 0.000 0.757 105 L CB -0.581 41.487 42.059 0.015 0.000 0.899 105 L HN 0.197 nan 8.230 nan 0.000 0.434 106 K N 0.282 120.715 120.400 0.056 0.000 2.097 106 K HA -0.088 4.228 4.320 -0.007 0.000 0.205 106 K C 1.801 178.479 176.600 0.130 0.000 1.050 106 K CA 1.265 57.599 56.287 0.079 0.000 0.938 106 K CB -0.357 32.176 32.500 0.055 0.000 0.718 106 K HN 0.042 nan 8.250 nan 0.000 0.442 107 V N 1.522 121.514 119.914 0.130 0.000 2.427 107 V HA -0.160 3.956 4.120 -0.007 0.000 0.248 107 V C 2.148 178.432 176.094 0.316 0.000 1.051 107 V CA 1.761 64.195 62.300 0.224 0.000 1.048 107 V CB -0.405 31.488 31.823 0.116 0.000 0.666 107 V HN 0.339 nan 8.190 nan 0.000 0.456 108 E N -0.023 120.314 120.200 0.228 0.000 2.072 108 E HA -0.238 4.108 4.350 -0.007 0.000 0.191 108 E C 2.190 178.975 176.600 0.308 0.000 0.985 108 E CA 1.251 57.823 56.400 0.288 0.000 0.801 108 E CB -0.186 29.650 29.700 0.228 0.000 0.750 108 E HN 0.717 nan 8.360 nan 0.000 0.452 109 E N 0.920 121.249 120.200 0.215 0.000 2.077 109 E HA -0.193 4.153 4.350 -0.007 0.000 0.193 109 E C 2.125 178.818 176.600 0.156 0.000 0.989 109 E CA 0.911 57.414 56.400 0.172 0.000 0.800 109 E CB 0.101 29.875 29.700 0.123 0.000 0.746 109 E HN 0.112 nan 8.360 nan 0.000 0.452 110 R N -0.469 120.140 120.500 0.182 0.000 2.073 110 R HA -0.168 4.168 4.340 -0.007 0.000 0.234 110 R C 2.103 178.417 176.300 0.024 0.000 1.134 110 R CA 1.677 57.870 56.100 0.156 0.000 0.952 110 R CB -0.575 29.895 30.300 0.285 0.000 0.850 110 R HN 0.350 nan 8.270 nan 0.000 0.433 111 W N 2.326 123.491 121.300 -0.225 0.000 2.335 111 W HA -0.184 4.471 4.660 -0.010 0.000 0.311 111 W C 1.600 177.918 176.519 -0.335 0.000 1.213 111 W CA 1.519 58.480 57.345 -0.640 0.000 1.274 111 W CB -0.103 29.032 29.460 -0.543 0.000 1.148 111 W HN 0.057 nan 8.180 nan 0.000 0.498 112 E N -0.253 119.896 120.200 -0.085 0.000 2.077 112 E HA -0.240 4.106 4.350 -0.007 0.000 0.193 112 E C 1.754 178.262 176.600 -0.154 0.000 0.989 112 E CA 1.566 57.847 56.400 -0.198 0.000 0.800 112 E CB -0.359 29.466 29.700 0.208 0.000 0.746 112 E HN 0.260 nan 8.360 nan 0.000 0.452 113 D N 0.653 121.016 120.400 -0.061 0.000 2.144 113 D HA -0.124 4.512 4.640 -0.007 0.000 0.199 113 D C 2.087 178.302 176.300 -0.143 0.000 0.984 113 D CA 0.758 54.741 54.000 -0.028 0.000 0.834 113 D CB -0.130 40.672 40.800 0.002 0.000 0.955 113 D HN 0.157 nan 8.370 nan 0.000 0.465 114 L N 0.118 121.179 121.223 -0.271 0.000 2.046 114 L HA -0.155 4.181 4.340 -0.007 0.000 0.208 114 L C 2.446 179.049 176.870 -0.445 0.000 1.077 114 L CA 0.503 55.153 54.840 -0.318 0.000 0.747 114 L CB -0.312 41.523 42.059 -0.374 0.000 0.896 114 L HN 0.062 nan 8.230 nan 0.000 0.432 115 L N -0.922 119.849 121.223 -0.754 0.000 2.093 115 L HA -0.137 4.199 4.340 -0.007 0.000 0.208 115 L C 1.467 177.818 176.870 -0.865 0.000 1.085 115 L CA 1.678 55.948 54.840 -0.950 0.000 0.755 115 L CB -0.256 40.894 42.059 -1.514 0.000 0.904 115 L HN 0.032 nan 8.230 nan 0.000 0.435 116 F N -0.831 118.812 119.950 -0.511 0.000 2.701 116 F HA 0.244 4.766 4.527 -0.007 0.000 0.295 116 F C 2.060 177.757 175.800 -0.172 0.000 1.165 116 F CA -0.084 57.649 58.000 -0.446 0.000 1.399 116 F CB -0.684 38.113 39.000 -0.339 0.000 0.996 116 F HN -0.012 nan 8.300 nan 0.000 0.513 117 R N 0.499 120.972 120.500 -0.045 0.000 2.096 117 R HA -0.213 4.123 4.340 -0.007 0.000 0.240 117 R C 1.394 177.740 176.300 0.076 0.000 1.139 117 R CA 1.953 58.054 56.100 0.002 0.000 0.952 117 R CB -0.220 30.047 30.300 -0.055 0.000 0.854 117 R HN 0.128 nan 8.270 nan 0.000 0.436 118 D N -1.040 119.436 120.400 0.126 0.000 2.328 118 D HA 0.025 4.661 4.640 -0.007 0.000 0.226 118 D C -0.891 175.577 176.300 0.279 0.000 1.066 118 D CA 0.094 54.192 54.000 0.163 0.000 0.861 118 D CB 0.133 41.009 40.800 0.126 0.000 0.912 118 D HN -0.045 nan 8.370 nan 0.000 0.521 119 F N 0.260 120.223 119.950 0.021 0.000 2.408 119 F HA 0.295 4.818 4.527 -0.007 0.000 0.344 119 F C 1.190 176.983 175.800 -0.011 0.000 1.112 119 F CA -0.900 57.115 58.000 0.026 0.000 1.096 119 F CB 1.399 40.466 39.000 0.112 0.000 1.129 119 F HN -0.358 nan 8.300 nan 0.000 0.486 120 T N 1.300 115.879 114.554 0.042 0.000 2.726 120 T HA 0.025 4.371 4.350 -0.007 0.000 0.294 120 T C 1.390 176.100 174.700 0.016 0.000 1.013 120 T CA -0.079 62.026 62.100 0.010 0.000 0.996 120 T CB 0.795 69.641 68.868 -0.037 0.000 1.016 120 T HN 0.763 nan 8.240 nan 0.000 0.529 121 E N 0.572 120.768 120.200 -0.006 0.000 2.077 121 E HA -0.125 4.221 4.350 -0.007 0.000 0.193 121 E C 1.684 178.266 176.600 -0.030 0.000 0.989 121 E CA 1.932 58.317 56.400 -0.025 0.000 0.800 121 E CB -0.221 29.467 29.700 -0.020 0.000 0.746 121 E HN 0.640 nan 8.360 nan 0.000 0.452 122 D N 0.351 120.738 120.400 -0.022 0.000 2.097 122 D HA -0.165 4.471 4.640 -0.007 0.000 0.195 122 D C 1.829 178.126 176.300 -0.005 0.000 0.989 122 D CA 1.281 55.271 54.000 -0.018 0.000 0.827 122 D CB -0.186 40.602 40.800 -0.021 0.000 0.966 122 D HN 0.404 nan 8.370 nan 0.000 0.456 123 E N 0.552 120.744 120.200 -0.012 0.000 2.058 123 E HA -0.197 4.149 4.350 -0.007 0.000 0.194 123 E C 2.227 178.928 176.600 0.169 0.000 0.997 123 E CA 0.688 57.096 56.400 0.014 0.000 0.801 123 E CB -0.023 29.561 29.700 -0.193 0.000 0.746 123 E HN 0.145 nan 8.360 nan 0.000 0.450 124 R N 1.243 121.796 120.500 0.089 0.000 2.080 124 R HA -0.171 4.165 4.340 -0.007 0.000 0.236 124 R C 2.384 178.596 176.300 -0.145 0.000 1.137 124 R CA 1.480 57.447 56.100 -0.223 0.000 0.943 124 R CB -0.007 29.940 30.300 -0.588 0.000 0.846 124 R HN -0.108 nan 8.270 nan 0.000 0.431 125 K N 0.797 121.147 120.400 -0.083 0.000 2.147 125 K HA -0.150 4.166 4.320 -0.007 0.000 0.205 125 K C 1.992 178.604 176.600 0.020 0.000 1.049 125 K CA 1.093 57.357 56.287 -0.038 0.000 0.936 125 K CB -0.332 32.150 32.500 -0.030 0.000 0.722 125 K HN 0.249 nan 8.250 nan 0.000 0.446 126 L N 0.565 121.822 121.223 0.057 0.000 2.056 126 L HA -0.076 4.260 4.340 -0.007 0.000 0.207 126 L C 2.207 179.154 176.870 0.129 0.000 1.078 126 L CA 1.472 56.358 54.840 0.078 0.000 0.749 126 L CB -0.835 41.271 42.059 0.078 0.000 0.901 126 L HN 0.127 nan 8.230 nan 0.000 0.433 127 F N 0.533 120.538 119.950 0.091 0.000 2.102 127 F HA -0.236 4.288 4.527 -0.006 0.000 0.298 127 F C 2.717 178.585 175.800 0.114 0.000 1.105 127 F CA 1.958 60.054 58.000 0.159 0.000 1.239 127 F CB -0.335 38.855 39.000 0.316 0.000 0.991 127 F HN 0.140 nan 8.300 nan 0.000 0.474 128 R N 1.201 121.773 120.500 0.120 0.000 2.083 128 R HA -0.236 4.100 4.340 -0.007 0.000 0.237 128 R C 2.337 178.607 176.300 -0.051 0.000 1.137 128 R CA 2.359 58.479 56.100 0.034 0.000 0.951 128 R CB -0.775 29.556 30.300 0.052 0.000 0.851 128 R HN 0.395 nan 8.270 nan 0.000 0.434 129 K N -0.292 120.090 120.400 -0.030 0.000 2.063 129 K HA -0.147 4.169 4.320 -0.007 0.000 0.208 129 K C 2.048 178.606 176.600 -0.070 0.000 1.048 129 K CA 1.980 58.246 56.287 -0.035 0.000 0.928 129 K CB -0.120 32.371 32.500 -0.015 0.000 0.713 129 K HN 0.261 nan 8.250 nan 0.000 0.442 130 M N 0.212 119.746 119.600 -0.109 0.000 2.175 130 M HA -0.179 4.297 4.480 -0.007 0.000 0.264 130 M C 2.448 178.629 176.300 -0.198 0.000 1.063 130 M CA 1.174 56.391 55.300 -0.138 0.000 1.119 130 M CB -0.277 32.239 32.600 -0.141 0.000 1.377 130 M HN 0.346 nan 8.290 nan 0.000 0.415 131 C N -0.219 118.895 119.300 -0.311 0.000 2.429 131 C HA -0.151 4.305 4.460 -0.007 0.000 0.277 131 C C 2.854 177.775 174.990 -0.116 0.000 1.262 131 C CA 0.969 59.831 59.018 -0.261 0.000 1.733 131 C CB -1.100 26.467 27.740 -0.289 0.000 2.010 131 C HN 0.529 nan 8.230 nan 0.000 0.483 132 R N 0.759 121.210 120.500 -0.081 0.000 2.083 132 R HA -0.141 4.195 4.340 -0.007 0.000 0.237 132 R C 2.421 178.696 176.300 -0.041 0.000 1.137 132 R CA 1.560 57.636 56.100 -0.040 0.000 0.951 132 R CB -0.276 30.009 30.300 -0.025 0.000 0.851 132 R HN 0.522 nan 8.270 nan 0.000 0.434 133 R N 0.151 120.621 120.500 -0.050 0.000 2.091 133 R HA -0.117 4.219 4.340 -0.007 0.000 0.238 133 R C 2.377 178.650 176.300 -0.045 0.000 1.136 133 R CA 1.609 57.683 56.100 -0.043 0.000 0.959 133 R CB -0.324 29.951 30.300 -0.042 0.000 0.856 133 R HN 0.290 nan 8.270 nan 0.000 0.437 134 L N -0.272 120.918 121.223 -0.055 0.000 2.156 134 L HA -0.027 4.309 4.340 -0.007 0.000 0.208 134 L C 2.602 179.448 176.870 -0.039 0.000 1.095 134 L CA 0.815 55.627 54.840 -0.047 0.000 0.770 134 L CB -0.457 41.569 42.059 -0.054 0.000 0.914 134 L HN 0.224 nan 8.230 nan 0.000 0.439 135 A N 0.051 122.850 122.820 -0.036 0.000 1.969 135 A HA -0.190 4.126 4.320 -0.007 0.000 0.218 135 A C 2.151 179.719 177.584 -0.026 0.000 1.169 135 A CA 1.397 53.421 52.037 -0.021 0.000 0.635 135 A CB -0.317 18.681 19.000 -0.004 0.000 0.810 135 A HN 0.425 nan 8.150 nan 0.000 0.445 136 E N -0.807 119.374 120.200 -0.030 0.000 2.106 136 E HA -0.197 4.149 4.350 -0.007 0.000 0.192 136 E C 2.006 178.573 176.600 -0.055 0.000 0.984 136 E CA 1.177 57.556 56.400 -0.036 0.000 0.806 136 E CB -0.046 29.635 29.700 -0.032 0.000 0.750 136 E HN 0.680 nan 8.360 nan 0.000 0.458 137 E N 1.007 121.173 120.200 -0.056 0.000 2.072 137 E HA -0.123 4.223 4.350 -0.007 0.000 0.191 137 E C 1.848 178.387 176.600 -0.102 0.000 0.985 137 E CA 1.268 57.624 56.400 -0.073 0.000 0.801 137 E CB -0.180 29.488 29.700 -0.054 0.000 0.750 137 E HN 0.217 nan 8.360 nan 0.000 0.452 138 A N 0.078 122.850 122.820 -0.080 0.000 1.908 138 A HA -0.152 4.164 4.320 -0.007 0.000 0.218 138 A C 2.475 179.975 177.584 -0.140 0.000 1.181 138 A CA 1.683 53.666 52.037 -0.090 0.000 0.627 138 A CB -0.775 18.198 19.000 -0.044 0.000 0.818 138 A HN 0.209 nan 8.150 nan 0.000 0.445 139 V N -0.119 119.731 119.914 -0.107 0.000 2.427 139 V HA -0.239 3.877 4.120 -0.007 0.000 0.248 139 V C 2.625 178.619 176.094 -0.168 0.000 1.051 139 V CA 2.077 64.312 62.300 -0.109 0.000 1.048 139 V CB -0.783 31.009 31.823 -0.052 0.000 0.666 139 V HN 0.515 nan 8.190 nan 0.000 0.456 140 R N -0.664 119.734 120.500 -0.170 0.000 2.081 140 R HA -0.139 4.197 4.340 -0.007 0.000 0.235 140 R C 2.348 178.441 176.300 -0.345 0.000 1.131 140 R CA 1.751 57.732 56.100 -0.198 0.000 0.960 140 R CB -0.389 29.819 30.300 -0.153 0.000 0.856 140 R HN 0.429 nan 8.270 nan 0.000 0.436 141 M N 0.239 119.568 119.600 -0.452 0.000 2.080 141 M HA -0.215 4.261 4.480 -0.007 0.000 0.260 141 M C 2.361 177.788 176.300 -1.455 0.000 1.068 141 M CA 1.905 56.663 55.300 -0.903 0.000 1.109 141 M CB -0.356 31.756 32.600 -0.813 0.000 1.342 141 M HN 0.121 nan 8.290 nan 0.000 0.405 142 R N 0.331 120.312 120.500 -0.864 0.000 2.127 142 R HA -0.089 4.247 4.340 -0.007 0.000 0.238 142 R C 2.073 178.071 176.300 -0.503 0.000 1.134 142 R CA 1.776 57.512 56.100 -0.607 0.000 0.975 142 R CB -1.165 29.034 30.300 -0.167 0.000 0.865 142 R HN 0.382 nan 8.270 nan 0.000 0.447 143 G N 0.749 109.312 108.800 -0.395 0.000 2.408 143 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.215 143 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.215 143 G C 1.081 175.846 174.900 -0.224 0.000 1.156 143 G CA 0.482 45.446 45.100 -0.228 0.000 0.793 143 G HN 0.450 nan 8.290 nan 0.000 0.535 144 E N -0.485 119.505 120.200 -0.350 0.000 2.077 144 E HA -0.049 4.297 4.350 -0.007 0.000 0.193 144 E C 1.124 177.695 176.600 -0.048 0.000 0.989 144 E CA 0.971 57.245 56.400 -0.210 0.000 0.800 144 E CB -0.065 29.482 29.700 -0.255 0.000 0.746 144 E HN 0.716 nan 8.360 nan 0.000 0.452 145 W N 0.000 121.291 121.300 -0.015 0.000 2.388 145 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 145 W CA 0.000 57.337 57.345 -0.013 0.000 1.226 145 W CB 0.000 29.448 29.460 -0.020 0.000 1.126 145 W HN 0.000 nan 8.180 nan 0.000 0.535