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 3nef_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHQTMPSDLT QDEFTQLSQS IAEFHTYQLG NGRCSSLLAQ RIHAPPETVW DATA SEQUENCE SVVRRFDRPQ IYKHFIKSCN VSEDFEMRVG CTRDVNVISG LPANTSRERL DATA SEQUENCE DLLDDDRRVT GFSITGGEHR LRNYKSVTTV HRFEKXXXXX RIWTVVLESY DATA SEQUENCE VVDVPEGNSE EDTRLFADTV IRLNLQKLAS ITEAMNR 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.374 175.328 0.076 0.000 0.993 3 H CA 0.000 56.079 56.048 0.051 0.000 1.023 3 H CB 0.000 29.790 29.762 0.046 0.000 1.292 4 H N -1.614 117.454 119.070 -0.004 0.000 2.497 4 H HA 0.636 5.193 4.556 0.000 0.000 0.331 4 H C 0.364 175.691 175.328 -0.002 0.000 1.457 4 H CA -0.563 55.483 56.048 -0.004 0.000 1.459 4 H CB 0.948 30.705 29.762 -0.008 0.000 1.728 4 H HN 0.275 nan 8.280 nan 0.000 0.691 5 Q N 1.486 121.273 119.800 -0.021 0.000 2.344 5 Q HA 0.193 4.533 4.340 0.000 0.000 0.253 5 Q C -0.903 175.008 176.000 -0.148 0.000 1.050 5 Q CA -0.444 55.315 55.803 -0.074 0.000 0.912 5 Q CB 0.125 28.870 28.738 0.012 0.000 1.258 5 Q HN 0.782 nan 8.270 nan 0.000 0.443 6 T N 2.589 117.013 114.554 -0.216 0.000 2.743 6 T HA 0.495 4.845 4.350 0.000 0.000 0.293 6 T C 0.284 174.945 174.700 -0.064 0.000 0.945 6 T CA -0.999 60.999 62.100 -0.169 0.000 1.030 6 T CB 0.515 69.267 68.868 -0.194 0.000 0.912 6 T HN 0.448 nan 8.240 nan 0.000 0.483 7 M N 4.094 123.681 119.600 -0.023 0.000 2.242 7 M HA 0.272 4.752 4.480 0.000 0.000 0.344 7 M C -1.544 174.756 176.300 -0.000 0.000 1.140 7 M CA -3.049 52.251 55.300 0.000 0.000 1.160 7 M CB 0.454 33.067 32.600 0.022 0.000 1.491 7 M HN 0.379 nan 8.290 nan 0.000 0.459 8 P HA 0.036 nan 4.420 nan 0.000 0.222 8 P C 1.071 178.379 177.300 0.013 0.000 1.153 8 P CA 0.901 64.003 63.100 0.004 0.000 0.798 8 P CB 0.260 31.963 31.700 0.007 0.000 0.796 9 S N -0.993 114.722 115.700 0.025 0.000 2.527 9 S HA 0.015 4.485 4.470 0.000 0.000 0.222 9 S C 0.587 175.206 174.600 0.033 0.000 0.985 9 S CA 0.247 58.468 58.200 0.035 0.000 0.921 9 S CB -0.677 62.554 63.200 0.052 0.000 0.772 9 S HN 0.186 nan 8.310 nan 0.000 0.529 10 D N 1.938 122.356 120.400 0.029 0.000 2.399 10 D HA 0.116 4.756 4.640 0.000 0.000 0.241 10 D C 0.255 176.576 176.300 0.034 0.000 1.133 10 D CA 0.011 54.030 54.000 0.032 0.000 0.890 10 D CB 0.401 41.219 40.800 0.029 0.000 1.201 10 D HN 0.099 nan 8.370 nan 0.000 0.432 11 L N 1.708 122.963 121.223 0.053 0.000 2.514 11 L HA 0.028 4.368 4.340 0.000 0.000 0.280 11 L C 1.511 178.430 176.870 0.081 0.000 1.223 11 L CA 0.275 55.163 54.840 0.079 0.000 0.864 11 L CB -0.231 41.921 42.059 0.154 0.000 1.118 11 L HN 0.509 nan 8.230 nan 0.000 0.494 12 T N -0.562 114.042 114.554 0.085 0.000 2.788 12 T HA 0.048 4.398 4.350 0.000 0.000 0.287 12 T C 0.879 175.668 174.700 0.149 0.000 1.007 12 T CA -0.328 61.825 62.100 0.089 0.000 1.005 12 T CB 1.329 70.246 68.868 0.082 0.000 1.012 12 T HN 0.684 nan 8.240 nan 0.000 0.530 13 Q N 0.423 120.300 119.800 0.129 0.000 2.030 13 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 13 Q C 1.577 177.715 176.000 0.230 0.000 0.986 13 Q CA 2.583 58.485 55.803 0.165 0.000 0.843 13 Q CB -0.467 28.338 28.738 0.112 0.000 0.904 13 Q HN 0.886 nan 8.270 nan 0.000 0.420 14 D N 0.213 120.734 120.400 0.201 0.000 2.149 14 D HA -0.192 4.448 4.640 0.000 0.000 0.198 14 D C 1.567 178.048 176.300 0.303 0.000 0.990 14 D CA 1.663 55.800 54.000 0.229 0.000 0.839 14 D CB -0.168 40.782 40.800 0.251 0.000 0.948 14 D HN 0.467 nan 8.370 nan 0.000 0.460 15 E N -0.421 119.980 120.200 0.335 0.000 2.046 15 E HA -0.116 4.235 4.350 0.000 0.000 0.190 15 E C 1.785 178.551 176.600 0.276 0.000 0.982 15 E CA 0.398 57.040 56.400 0.404 0.000 0.800 15 E CB -0.246 29.570 29.700 0.193 0.000 0.756 15 E HN 0.272 nan 8.360 nan 0.000 0.449 16 F N 1.772 121.788 119.950 0.110 0.000 2.095 16 F HA -0.259 4.268 4.527 0.001 0.000 0.298 16 F C 2.674 178.504 175.800 0.051 0.000 1.104 16 F CA 2.017 60.055 58.000 0.063 0.000 1.232 16 F CB -0.570 38.459 39.000 0.048 0.000 0.987 16 F HN -0.032 nan 8.300 nan 0.000 0.475 17 T N -1.087 113.520 114.554 0.089 0.000 2.915 17 T HA -0.195 4.155 4.350 0.000 0.000 0.269 17 T C 1.759 176.371 174.700 -0.147 0.000 1.071 17 T CA 1.731 63.800 62.100 -0.052 0.000 1.132 17 T CB -0.393 68.529 68.868 0.089 0.000 0.878 17 T HN 0.576 nan 8.240 nan 0.000 0.479 18 Q N -0.170 119.569 119.800 -0.101 0.000 2.187 18 Q HA 0.235 4.575 4.340 0.000 0.000 0.199 18 Q C 1.862 177.745 176.000 -0.195 0.000 0.957 18 Q CA 0.866 56.558 55.803 -0.184 0.000 0.857 18 Q CB 0.084 28.621 28.738 -0.336 0.000 0.929 18 Q HN 0.516 nan 8.270 nan 0.000 0.453 19 L N 0.002 121.106 121.223 -0.198 0.000 2.858 19 L HA 0.120 4.460 4.340 0.000 0.000 0.251 19 L C 2.070 178.780 176.870 -0.266 0.000 1.149 19 L CA 0.036 54.744 54.840 -0.220 0.000 0.955 19 L CB 0.195 42.127 42.059 -0.211 0.000 1.289 19 L HN 0.134 nan 8.230 nan 0.000 0.542 20 S N -0.028 115.381 115.700 -0.485 0.000 2.374 20 S HA -0.288 4.183 4.470 0.000 0.000 0.227 20 S C 1.753 176.207 174.600 -0.243 0.000 1.037 20 S CA 1.321 59.155 58.200 -0.610 0.000 1.024 20 S CB -0.280 62.374 63.200 -0.909 0.000 0.861 20 S HN 0.524 nan 8.310 nan 0.000 0.456 21 Q N 0.777 120.473 119.800 -0.174 0.000 2.123 21 Q HA 0.024 4.364 4.340 0.000 0.000 0.199 21 Q C 2.512 178.490 176.000 -0.038 0.000 0.966 21 Q CA 1.396 57.140 55.803 -0.098 0.000 0.845 21 Q CB -0.315 28.371 28.738 -0.086 0.000 0.907 21 Q HN 0.639 nan 8.270 nan 0.000 0.439 22 S N 1.130 116.855 115.700 0.042 0.000 2.368 22 S HA -0.097 4.373 4.470 0.000 0.000 0.225 22 S C 1.994 176.764 174.600 0.284 0.000 1.030 22 S CA 0.854 59.207 58.200 0.255 0.000 0.999 22 S CB -0.179 63.241 63.200 0.366 0.000 0.844 22 S HN 0.297 nan 8.310 nan 0.000 0.459 23 I N 1.710 122.397 120.570 0.195 0.000 2.208 23 I HA -0.235 3.935 4.170 0.000 0.000 0.245 23 I C 2.704 178.874 176.117 0.088 0.000 1.097 23 I CA 1.174 62.614 61.300 0.234 0.000 1.363 23 I CB -0.549 37.538 38.000 0.145 0.000 1.051 23 I HN 0.271 nan 8.210 nan 0.000 0.413 24 A N 0.209 123.024 122.820 -0.007 0.000 1.898 24 A HA -0.246 4.074 4.320 0.000 0.000 0.216 24 A C 2.337 179.812 177.584 -0.181 0.000 1.181 24 A CA 1.845 53.836 52.037 -0.076 0.000 0.620 24 A CB -0.558 18.395 19.000 -0.079 0.000 0.819 24 A HN 0.476 nan 8.150 nan 0.000 0.442 25 E N -1.779 118.253 120.200 -0.281 0.000 2.072 25 E HA -0.100 4.250 4.350 0.000 0.000 0.190 25 E C 1.252 177.425 176.600 -0.711 0.000 0.982 25 E CA 1.185 57.231 56.400 -0.590 0.000 0.803 25 E CB -0.051 29.095 29.700 -0.923 0.000 0.755 25 E HN 0.625 nan 8.360 nan 0.000 0.453 26 F N -1.620 118.191 119.950 -0.232 0.000 2.653 26 F HA 0.172 4.699 4.527 0.000 0.000 0.288 26 F C 1.348 176.785 175.800 -0.605 0.000 1.121 26 F CA 0.222 57.963 58.000 -0.433 0.000 1.384 26 F CB 0.570 39.240 39.000 -0.550 0.000 1.115 26 F HN 0.033 nan 8.300 nan 0.000 0.599 27 H N -0.649 118.400 119.070 -0.036 0.000 2.492 27 H HA 0.386 4.942 4.556 0.000 0.000 0.264 27 H C -0.389 174.757 175.328 -0.303 0.000 1.150 27 H CA 0.138 56.118 56.048 -0.113 0.000 0.962 27 H CB 0.184 29.998 29.762 0.087 0.000 1.766 27 H HN -0.070 nan 8.280 nan 0.000 0.589 28 T N 0.944 115.210 114.554 -0.481 0.000 2.841 28 T HA 0.488 4.838 4.350 0.000 0.000 0.283 28 T C -0.779 173.557 174.700 -0.607 0.000 1.000 28 T CA -0.451 61.439 62.100 -0.349 0.000 0.977 28 T CB 1.545 70.316 68.868 -0.161 0.000 0.979 28 T HN 0.084 nan 8.240 nan 0.000 0.446 29 Y N 0.807 121.099 120.300 -0.014 0.000 2.512 29 Y HA 0.473 5.024 4.550 0.000 0.000 0.348 29 Y C 0.340 176.229 175.900 -0.019 0.000 0.990 29 Y CA -1.231 56.854 58.100 -0.024 0.000 1.033 29 Y CB 1.684 40.119 38.460 -0.042 0.000 1.259 29 Y HN 0.506 nan 8.280 nan 0.000 0.461 30 Q N 2.631 122.509 119.800 0.131 0.000 2.332 30 Q HA 0.446 4.786 4.340 0.000 0.000 0.263 30 Q C -1.228 174.821 176.000 0.081 0.000 0.979 30 Q CA 0.141 55.990 55.803 0.076 0.000 0.885 30 Q CB 0.670 29.439 28.738 0.051 0.000 1.218 30 Q HN 0.834 nan 8.270 nan 0.000 0.405 31 L N 2.268 123.524 121.223 0.056 0.000 2.876 31 L HA 0.677 5.017 4.340 0.000 0.000 0.227 31 L C 0.231 177.120 176.870 0.031 0.000 2.036 31 L CA -0.451 54.415 54.840 0.043 0.000 2.532 31 L CB 0.340 42.423 42.059 0.040 0.000 2.567 31 L HN 0.936 nan 8.230 nan 0.000 0.601 32 G N 1.242 110.057 108.800 0.026 0.000 3.068 32 G HA2 -0.229 3.731 3.960 0.000 0.000 0.685 32 G HA3 -0.229 3.731 3.960 0.000 0.000 0.685 32 G C -0.379 174.535 174.900 0.023 0.000 1.142 32 G CA -0.131 44.983 45.100 0.022 0.000 0.977 32 G HN 0.721 nan 8.290 nan 0.000 0.567 33 N N -0.209 118.504 118.700 0.022 0.000 2.531 33 N HA 0.017 4.757 4.740 0.000 0.000 0.279 33 N C 1.437 176.963 175.510 0.027 0.000 1.267 33 N CA 2.512 55.576 53.050 0.023 0.000 0.663 33 N CB -1.010 37.489 38.487 0.021 0.000 0.886 33 N HN 2.656 nan 8.380 nan 0.000 0.544 34 G N 0.245 109.062 108.800 0.030 0.000 2.203 34 G HA2 -0.349 3.611 3.960 0.000 0.000 0.263 34 G HA3 -0.349 3.611 3.960 0.000 0.000 0.263 34 G C 0.070 174.995 174.900 0.041 0.000 1.012 34 G CA 0.708 45.830 45.100 0.036 0.000 0.749 34 G HN 0.599 nan 8.290 nan 0.000 0.512 35 R N -0.627 119.895 120.500 0.036 0.000 2.711 35 R HA 0.774 5.114 4.340 0.000 0.000 0.284 35 R C 0.301 176.617 176.300 0.028 0.000 0.968 35 R CA 0.078 56.197 56.100 0.031 0.000 0.924 35 R CB 1.413 31.725 30.300 0.021 0.000 1.162 35 R HN 0.845 nan 8.270 nan 0.000 0.465 36 C N -0.780 118.534 119.300 0.024 0.000 3.090 36 C HA 0.901 5.361 4.460 0.000 0.000 0.305 36 C C -0.199 174.744 174.990 -0.079 0.000 1.292 36 C CA -0.776 58.247 59.018 0.008 0.000 1.482 36 C CB 1.738 29.514 27.740 0.060 0.000 1.897 36 C HN 0.930 nan 8.230 nan 0.000 0.469 37 S N 1.125 116.724 115.700 -0.168 0.000 2.638 37 S HA 0.918 5.388 4.470 0.000 0.000 0.274 37 S C -0.847 173.487 174.600 -0.444 0.000 1.157 37 S CA -0.191 57.740 58.200 -0.448 0.000 0.826 37 S CB 1.587 64.591 63.200 -0.327 0.000 1.139 37 S HN 2.195 nan 8.310 nan 0.000 0.474 38 S N -0.349 114.923 115.700 -0.713 0.000 2.615 38 S HA 0.761 5.231 4.470 0.000 0.000 0.269 38 S C -2.460 171.987 174.600 -0.254 0.000 1.161 38 S CA -0.657 57.306 58.200 -0.394 0.000 0.817 38 S CB 1.427 64.449 63.200 -0.298 0.000 1.131 38 S HN 1.603 nan 8.310 nan 0.000 0.467 39 L N 2.572 123.757 121.223 -0.064 0.000 2.464 39 L HA 0.854 5.194 4.340 0.000 0.000 0.266 39 L C -2.273 174.612 176.870 0.024 0.000 0.965 39 L CA -0.288 54.548 54.840 -0.006 0.000 0.833 39 L CB 1.455 43.518 42.059 0.007 0.000 1.296 39 L HN 0.676 nan 8.230 nan 0.000 0.405 40 L N 4.241 125.488 121.223 0.039 0.000 2.371 40 L HA 1.013 5.354 4.340 0.000 0.000 0.262 40 L C -0.452 176.437 176.870 0.032 0.000 1.006 40 L CA -0.287 54.588 54.840 0.059 0.000 0.818 40 L CB 2.104 44.230 42.059 0.112 0.000 1.354 40 L HN 0.814 nan 8.230 nan 0.000 0.415 41 A N 1.636 124.474 122.820 0.030 0.000 2.401 41 A HA 0.890 5.210 4.320 0.000 0.000 0.310 41 A C -1.330 176.264 177.584 0.017 0.000 1.075 41 A CA -0.502 51.543 52.037 0.014 0.000 0.746 41 A CB 1.870 20.869 19.000 -0.002 0.000 1.277 41 A HN 0.589 nan 8.150 nan 0.000 0.425 42 Q N 0.991 120.797 119.800 0.011 0.000 2.274 42 Q HA 0.563 4.903 4.340 0.000 0.000 0.268 42 Q C -1.254 174.727 176.000 -0.032 0.000 1.015 42 Q CA -0.208 55.595 55.803 0.001 0.000 0.775 42 Q CB 1.124 29.879 28.738 0.027 0.000 1.256 42 Q HN 0.667 nan 8.270 nan 0.000 0.442 43 R N 3.153 123.610 120.500 -0.071 0.000 2.390 43 R HA 0.628 4.969 4.340 0.000 0.000 0.291 43 R C -0.407 175.800 176.300 -0.155 0.000 1.070 43 R CA 0.097 56.121 56.100 -0.126 0.000 1.014 43 R CB 0.877 31.047 30.300 -0.217 0.000 1.007 43 R HN 0.613 nan 8.270 nan 0.000 0.466 44 I N 2.316 122.799 120.570 -0.144 0.000 2.499 44 I HA 0.183 4.354 4.170 0.000 0.000 0.288 44 I C -0.520 175.509 176.117 -0.146 0.000 1.048 44 I CA -0.821 60.408 61.300 -0.118 0.000 1.062 44 I CB 2.023 40.013 38.000 -0.016 0.000 1.238 44 I HN 0.650 nan 8.210 nan 0.000 0.426 45 H N 5.430 124.549 119.070 0.082 0.000 2.799 45 H HA 0.610 5.166 4.556 0.000 0.000 0.225 45 H C -0.036 175.351 175.328 0.098 0.000 1.904 45 H CA -0.049 56.063 56.048 0.106 0.000 1.344 45 H CB 0.141 29.925 29.762 0.036 0.000 1.744 45 H HN 0.661 nan 8.280 nan 0.000 0.542 46 A N 2.043 124.961 122.820 0.163 0.000 2.612 46 A HA 0.507 4.828 4.320 0.000 0.000 0.293 46 A C -2.891 174.760 177.584 0.111 0.000 1.075 46 A CA -1.827 50.281 52.037 0.119 0.000 0.680 46 A CB 1.481 20.528 19.000 0.078 0.000 1.279 46 A HN 0.141 nan 8.150 nan 0.000 0.411 47 P HA 0.308 nan 4.420 nan 0.000 0.274 47 P C -2.230 175.110 177.300 0.068 0.000 1.231 47 P CA -1.278 61.868 63.100 0.077 0.000 0.790 47 P CB 0.424 32.162 31.700 0.063 0.000 0.951 48 P HA -0.195 nan 4.420 nan 0.000 0.217 48 P C 1.439 178.795 177.300 0.094 0.000 1.148 48 P CA 1.504 64.636 63.100 0.053 0.000 0.828 48 P CB 0.109 31.813 31.700 0.007 0.000 0.783 49 E N -0.974 119.278 120.200 0.086 0.000 2.158 49 E HA -0.089 4.262 4.350 0.000 0.000 0.191 49 E C 1.803 178.484 176.600 0.135 0.000 0.982 49 E CA 1.428 57.906 56.400 0.131 0.000 0.823 49 E CB -1.220 28.533 29.700 0.088 0.000 0.766 49 E HN 0.097 nan 8.360 nan 0.000 0.468 50 T N -0.051 114.555 114.554 0.086 0.000 2.674 50 T HA -0.120 4.230 4.350 0.000 0.000 0.265 50 T C 1.918 176.647 174.700 0.047 0.000 1.039 50 T CA 1.556 63.690 62.100 0.056 0.000 1.150 50 T CB -0.449 68.445 68.868 0.044 0.000 0.864 50 T HN 0.005 nan 8.240 nan 0.000 0.427 51 V N 0.892 120.842 119.914 0.060 0.000 2.287 51 V HA -0.187 3.933 4.120 0.000 0.000 0.248 51 V C 2.041 178.174 176.094 0.065 0.000 1.053 51 V CA 1.612 63.932 62.300 0.034 0.000 1.027 51 V CB -0.711 31.138 31.823 0.044 0.000 0.646 51 V HN 0.687 nan 8.190 nan 0.000 0.447 52 W N 1.296 122.562 121.300 -0.056 0.000 2.388 52 W HA -0.212 4.448 4.660 0.000 0.000 0.294 52 W C 2.653 179.155 176.519 -0.028 0.000 1.212 52 W CA 1.688 59.003 57.345 -0.050 0.000 1.271 52 W CB -0.140 29.290 29.460 -0.050 0.000 1.126 52 W HN 0.501 nan 8.180 nan 0.000 0.535 53 S N 0.152 115.801 115.700 -0.086 0.000 2.447 53 S HA -0.152 4.319 4.470 0.000 0.000 0.233 53 S C 1.557 176.028 174.600 -0.216 0.000 1.006 53 S CA 1.401 59.487 58.200 -0.190 0.000 0.957 53 S CB -0.555 62.621 63.200 -0.041 0.000 0.773 53 S HN 0.084 nan 8.310 nan 0.000 0.507 54 V N 0.901 120.707 119.914 -0.179 0.000 2.374 54 V HA 0.009 4.130 4.120 0.000 0.000 0.241 54 V C 2.599 178.586 176.094 -0.179 0.000 1.034 54 V CA 1.129 63.340 62.300 -0.148 0.000 1.037 54 V CB -0.680 31.058 31.823 -0.141 0.000 0.682 54 V HN 0.418 nan 8.190 nan 0.000 0.463 55 V N 1.916 121.674 119.914 -0.260 0.000 2.380 55 V HA -0.297 3.823 4.120 0.000 0.000 0.251 55 V C 2.672 178.604 176.094 -0.270 0.000 1.063 55 V CA 2.647 64.827 62.300 -0.200 0.000 1.055 55 V CB -0.909 30.853 31.823 -0.102 0.000 0.657 55 V HN 0.709 nan 8.190 nan 0.000 0.455 56 R N -0.058 120.033 120.500 -0.683 0.000 2.276 56 R HA -0.027 4.314 4.340 0.000 0.000 0.203 56 R C 0.923 177.075 176.300 -0.246 0.000 1.017 56 R CA 0.329 55.982 56.100 -0.745 0.000 1.010 56 R CB -0.222 29.279 30.300 -1.333 0.000 0.900 56 R HN 0.214 nan 8.270 nan 0.000 0.469 57 R N 1.720 122.128 120.500 -0.153 0.000 3.247 57 R HA -0.005 4.335 4.340 0.000 0.000 0.212 57 R C 0.234 176.553 176.300 0.031 0.000 1.604 57 R CA -0.305 55.774 56.100 -0.034 0.000 1.279 57 R CB -0.712 29.556 30.300 -0.053 0.000 1.277 57 R HN 0.275 nan 8.270 nan 0.000 0.669 58 F N 2.471 122.406 119.950 -0.025 0.000 2.216 58 F HA -0.205 4.322 4.527 0.000 0.000 0.300 58 F C 1.658 177.408 175.800 -0.083 0.000 1.085 58 F CA 1.798 59.789 58.000 -0.015 0.000 1.326 58 F CB 0.309 39.361 39.000 0.088 0.000 1.027 58 F HN 0.396 nan 8.300 nan 0.000 0.497 59 D N -0.281 120.079 120.400 -0.066 0.000 2.347 59 D HA -0.129 4.511 4.640 0.000 0.000 0.215 59 D C 0.935 177.021 176.300 -0.357 0.000 0.976 59 D CA 0.585 54.341 54.000 -0.407 0.000 0.884 59 D CB -0.472 39.995 40.800 -0.554 0.000 0.915 59 D HN 0.319 nan 8.370 nan 0.000 0.526 60 R N 0.653 121.000 120.500 -0.255 0.000 2.782 60 R HA 0.194 4.534 4.340 0.000 0.000 0.293 60 R C -1.895 174.273 176.300 -0.220 0.000 1.333 60 R CA -1.136 54.833 56.100 -0.217 0.000 1.479 60 R CB 1.376 31.593 30.300 -0.138 0.000 1.306 60 R HN 0.006 nan 8.270 nan 0.000 0.654 61 P HA -0.177 nan 4.420 nan 0.000 0.220 61 P C 0.429 177.480 177.300 -0.416 0.000 1.148 61 P CA 1.156 64.019 63.100 -0.395 0.000 0.803 61 P CB 0.475 31.888 31.700 -0.478 0.000 0.782 62 Q N -0.007 119.607 119.800 -0.311 0.000 2.234 62 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 62 Q C 2.240 178.099 176.000 -0.235 0.000 0.980 62 Q CA 1.026 56.664 55.803 -0.275 0.000 0.869 62 Q CB -1.308 27.305 28.738 -0.207 0.000 0.912 62 Q HN 0.300 nan 8.270 nan 0.000 0.436 63 I N -0.372 120.102 120.570 -0.160 0.000 2.300 63 I HA -0.309 3.861 4.170 0.000 0.000 0.252 63 I C 1.641 177.757 176.117 -0.002 0.000 1.119 63 I CA 1.852 63.119 61.300 -0.055 0.000 1.384 63 I CB -0.174 37.842 38.000 0.027 0.000 1.062 63 I HN 0.442 nan 8.210 nan 0.000 0.426 64 Y N -1.448 118.752 120.300 -0.165 0.000 2.710 64 Y HA 0.427 4.977 4.550 0.000 0.000 0.278 64 Y C 0.363 176.134 175.900 -0.215 0.000 1.014 64 Y CA -1.005 56.990 58.100 -0.175 0.000 1.227 64 Y CB -0.335 38.065 38.460 -0.100 0.000 1.408 64 Y HN -0.245 nan 8.280 nan 0.000 0.580 65 K N 1.530 121.444 120.400 -0.811 0.000 2.118 65 K HA 0.303 4.623 4.320 0.000 0.000 0.264 65 K C -1.106 175.209 176.600 -0.475 0.000 1.000 65 K CA -0.664 55.263 56.287 -0.599 0.000 0.929 65 K CB 0.878 33.025 32.500 -0.587 0.000 1.021 65 K HN 0.260 nan 8.250 nan 0.000 0.463 66 H N 0.017 118.852 119.070 -0.392 0.000 2.508 66 H HA 0.241 4.798 4.556 0.001 0.000 0.344 66 H C -0.449 174.618 175.328 -0.435 0.000 1.192 66 H CA -0.058 55.589 56.048 -0.669 0.000 1.290 66 H CB 0.426 29.348 29.762 -1.400 0.000 1.571 66 H HN 0.558 nan 8.280 nan 0.000 0.555 67 F N -1.759 118.216 119.950 0.041 0.000 2.795 67 F HA -0.196 4.331 4.527 0.001 0.000 0.297 67 F C -0.549 175.219 175.800 -0.054 0.000 0.699 67 F CA -0.052 57.947 58.000 -0.002 0.000 1.384 67 F CB -2.272 36.727 39.000 -0.002 0.000 1.672 67 F HN 0.303 nan 8.300 nan 0.000 0.345 68 I N 0.978 121.558 120.570 0.017 0.000 2.328 68 I HA 0.171 4.341 4.170 0.000 0.000 0.287 68 I C 1.375 177.462 176.117 -0.050 0.000 1.012 68 I CA -0.439 60.834 61.300 -0.046 0.000 1.195 68 I CB 1.603 39.524 38.000 -0.132 0.000 1.350 68 I HN 0.115 nan 8.210 nan 0.000 0.464 69 K N 4.954 125.336 120.400 -0.030 0.000 2.062 69 K HA -0.016 4.304 4.320 0.000 0.000 0.205 69 K C 0.498 177.063 176.600 -0.058 0.000 1.051 69 K CA 1.061 57.328 56.287 -0.033 0.000 0.941 69 K CB 0.314 32.803 32.500 -0.017 0.000 0.719 69 K HN 0.718 nan 8.250 nan 0.000 0.440 70 S N -1.628 114.028 115.700 -0.072 0.000 2.588 70 S HA 0.413 4.883 4.470 0.000 0.000 0.269 70 S C -1.510 173.018 174.600 -0.120 0.000 1.157 70 S CA -1.074 57.072 58.200 -0.091 0.000 0.824 70 S CB 1.596 64.752 63.200 -0.073 0.000 1.126 70 S HN 0.210 nan 8.310 nan 0.000 0.464 71 C N 2.073 121.285 119.300 -0.147 0.000 2.432 71 C HA 0.752 5.212 4.460 0.000 0.000 0.334 71 C C -1.376 173.503 174.990 -0.185 0.000 1.155 71 C CA -0.311 58.594 59.018 -0.189 0.000 1.335 71 C CB -0.501 27.086 27.740 -0.256 0.000 1.964 71 C HN 0.979 nan 8.230 nan 0.000 0.444 72 N N 3.439 122.043 118.700 -0.161 0.000 2.372 72 N HA 0.674 5.415 4.740 0.000 0.000 0.285 72 N C -0.487 174.931 175.510 -0.153 0.000 1.008 72 N CA -0.579 52.386 53.050 -0.141 0.000 0.880 72 N CB 2.005 40.442 38.487 -0.084 0.000 1.239 72 N HN 0.648 nan 8.380 nan 0.000 0.484 73 V N -0.433 119.360 119.914 -0.202 0.000 2.994 73 V HA 0.724 4.844 4.120 0.000 0.000 0.318 73 V C 0.592 176.673 176.094 -0.022 0.000 1.085 73 V CA -1.066 61.131 62.300 -0.173 0.000 0.998 73 V CB 1.465 32.893 31.823 -0.658 0.000 1.063 73 V HN 0.747 nan 8.190 nan 0.000 0.447 74 S N 1.201 116.977 115.700 0.126 0.000 2.587 74 S HA 0.148 4.618 4.470 0.000 0.000 0.260 74 S C 0.740 175.418 174.600 0.129 0.000 1.353 74 S CA 0.157 58.431 58.200 0.124 0.000 0.995 74 S CB 0.399 63.687 63.200 0.146 0.000 0.912 74 S HN 0.850 nan 8.310 nan 0.000 0.568 75 E N 1.010 121.262 120.200 0.087 0.000 2.216 75 E HA -0.065 4.285 4.350 0.000 0.000 0.192 75 E C 0.520 177.179 176.600 0.098 0.000 0.988 75 E CA 0.919 57.364 56.400 0.075 0.000 0.834 75 E CB -0.502 29.224 29.700 0.044 0.000 0.772 75 E HN 0.916 nan 8.360 nan 0.000 0.479 76 D N 0.064 120.526 120.400 0.103 0.000 2.706 76 D HA -0.035 4.606 4.640 0.000 0.000 0.236 76 D C -0.225 176.140 176.300 0.108 0.000 1.231 76 D CA -0.684 53.367 54.000 0.084 0.000 0.828 76 D CB -1.243 39.586 40.800 0.049 0.000 1.015 76 D HN -0.082 nan 8.370 nan 0.000 0.484 77 F N 1.866 121.829 119.950 0.021 0.000 2.506 77 F HA 0.216 4.743 4.527 0.000 0.000 0.371 77 F C -0.004 175.812 175.800 0.028 0.000 1.078 77 F CA -0.300 57.719 58.000 0.031 0.000 1.195 77 F CB 0.531 39.553 39.000 0.037 0.000 1.099 77 F HN -0.112 nan 8.300 nan 0.000 0.548 78 E N 7.156 126.966 120.200 -0.649 0.000 2.165 78 E HA 0.191 4.542 4.350 0.000 0.000 0.266 78 E C -0.492 175.563 176.600 -0.908 0.000 0.889 78 E CA -0.773 55.300 56.400 -0.545 0.000 0.756 78 E CB 1.798 31.339 29.700 -0.265 0.000 1.131 78 E HN 0.660 nan 8.360 nan 0.000 0.411 79 M N 5.497 124.711 119.600 -0.642 0.000 2.685 79 M HA 0.110 4.591 4.480 0.000 0.000 0.316 79 M C -0.793 175.380 176.300 -0.212 0.000 1.523 79 M CA 0.377 55.452 55.300 -0.374 0.000 1.472 79 M CB -0.505 32.149 32.600 0.090 0.000 1.525 79 M HN 0.528 nan 8.290 nan 0.000 0.471 80 R N 2.515 122.862 120.500 -0.254 0.000 2.799 80 R HA 0.660 5.001 4.340 0.000 0.000 0.270 80 R C -1.136 175.068 176.300 -0.161 0.000 1.010 80 R CA -1.200 54.806 56.100 -0.156 0.000 0.916 80 R CB 0.909 31.129 30.300 -0.133 0.000 1.228 80 R HN 0.202 nan 8.270 nan 0.000 0.469 81 V N 1.539 121.389 119.914 -0.107 0.000 2.720 81 V HA 0.155 4.275 4.120 0.000 0.000 0.307 81 V C 1.501 177.538 176.094 -0.095 0.000 1.071 81 V CA 2.263 64.504 62.300 -0.099 0.000 1.199 81 V CB 0.578 32.375 31.823 -0.044 0.000 0.900 81 V HN 1.113 nan 8.190 nan 0.000 0.494 82 G N 2.632 111.375 108.800 -0.095 0.000 2.234 82 G HA2 -0.258 3.703 3.960 0.000 0.000 0.235 82 G HA3 -0.258 3.703 3.960 0.000 0.000 0.235 82 G C 0.500 175.375 174.900 -0.041 0.000 0.997 82 G CA 0.075 45.146 45.100 -0.048 0.000 0.623 82 G HN 1.426 nan 8.290 nan 0.000 0.514 83 C N 1.829 121.072 119.300 -0.095 0.000 2.656 83 C HA 0.841 5.301 4.460 0.000 0.000 0.391 83 C C 0.994 176.061 174.990 0.128 0.000 1.300 83 C CA 0.554 59.563 59.018 -0.015 0.000 2.302 83 C CB 0.580 28.240 27.740 -0.132 0.000 2.655 83 C HN 1.380 nan 8.230 nan 0.000 0.656 84 T N 0.102 114.849 114.554 0.322 0.000 2.916 84 T HA 0.817 5.168 4.350 0.000 0.000 0.292 84 T C -0.760 174.213 174.700 0.456 0.000 1.055 84 T CA -0.842 61.495 62.100 0.395 0.000 1.009 84 T CB 1.393 70.400 68.868 0.232 0.000 1.118 84 T HN 1.171 nan 8.240 nan 0.000 0.497 85 R N 0.346 121.029 120.500 0.306 0.000 2.725 85 R HA 0.647 4.987 4.340 0.000 0.000 0.277 85 R C -1.858 174.427 176.300 -0.025 0.000 0.987 85 R CA -0.897 55.209 56.100 0.010 0.000 0.901 85 R CB 1.652 31.745 30.300 -0.346 0.000 1.207 85 R HN 0.523 nan 8.270 nan 0.000 0.463 86 D N 2.951 123.315 120.400 -0.059 0.000 2.414 86 D HA 0.200 4.840 4.640 0.000 0.000 0.232 86 D C -0.661 175.585 176.300 -0.090 0.000 1.070 86 D CA -0.357 53.617 54.000 -0.042 0.000 0.839 86 D CB 2.423 43.215 40.800 -0.013 0.000 1.079 86 D HN 0.363 nan 8.370 nan 0.000 0.521 87 V N 2.283 122.138 119.914 -0.097 0.000 2.547 87 V HA 0.451 4.571 4.120 0.000 0.000 0.299 87 V C -0.590 175.463 176.094 -0.068 0.000 1.040 87 V CA -0.603 61.626 62.300 -0.119 0.000 0.913 87 V CB 1.779 33.496 31.823 -0.177 0.000 0.992 87 V HN 0.366 nan 8.190 nan 0.000 0.449 88 N N 4.481 123.143 118.700 -0.064 0.000 2.424 88 N HA 0.432 5.172 4.740 0.000 0.000 0.271 88 N C -0.737 174.757 175.510 -0.027 0.000 0.985 88 N CA -0.416 52.613 53.050 -0.035 0.000 0.921 88 N CB 2.073 40.541 38.487 -0.031 0.000 1.149 88 N HN 0.607 nan 8.380 nan 0.000 0.492 89 V N 3.460 123.370 119.914 -0.006 0.000 2.775 89 V HA 0.156 4.276 4.120 0.000 0.000 0.299 89 V C 1.127 177.237 176.094 0.026 0.000 1.062 89 V CA -0.728 61.581 62.300 0.016 0.000 1.063 89 V CB 0.577 32.410 31.823 0.017 0.000 0.994 89 V HN 0.528 nan 8.190 nan 0.000 0.483 90 I N 1.439 122.044 120.570 0.058 0.000 2.932 90 I HA 0.121 4.291 4.170 0.000 0.000 0.295 90 I C 0.695 176.834 176.117 0.035 0.000 1.227 90 I CA 0.242 61.575 61.300 0.054 0.000 1.429 90 I CB 0.046 38.107 38.000 0.101 0.000 1.339 90 I HN 0.548 nan 8.210 nan 0.000 0.589 91 S N 4.032 119.746 115.700 0.023 0.000 2.552 91 S HA 0.377 4.848 4.470 0.000 0.000 0.289 91 S C 1.097 175.704 174.600 0.012 0.000 1.304 91 S CA 0.336 58.543 58.200 0.012 0.000 1.063 91 S CB 0.791 63.996 63.200 0.008 0.000 0.848 91 S HN 1.290 nan 8.310 nan 0.000 0.499 92 G N 1.529 110.329 108.800 -0.000 0.000 2.211 92 G HA2 -0.166 3.794 3.960 0.000 0.000 0.201 92 G HA3 -0.166 3.794 3.960 0.000 0.000 0.201 92 G C -0.059 174.825 174.900 -0.027 0.000 0.997 92 G CA -0.454 44.641 45.100 -0.009 0.000 0.652 92 G HN 0.537 nan 8.290 nan 0.000 0.500 93 L N 1.054 122.258 121.223 -0.031 0.000 2.431 93 L HA 0.418 4.758 4.340 0.000 0.000 0.260 93 L C -0.437 176.409 176.870 -0.040 0.000 1.098 93 L CA -1.611 53.194 54.840 -0.058 0.000 0.800 93 L CB 0.773 42.780 42.059 -0.087 0.000 1.210 93 L HN -0.082 nan 8.230 nan 0.000 0.465 94 P HA 0.016 nan 4.420 nan 0.000 0.237 94 P C -0.178 177.127 177.300 0.008 0.000 1.178 94 P CA 0.475 63.544 63.100 -0.052 0.000 0.766 94 P CB 0.359 31.976 31.700 -0.139 0.000 0.876 95 A N 0.122 122.969 122.820 0.045 0.000 2.355 95 A HA 0.566 4.886 4.320 0.000 0.000 0.324 95 A C 0.670 178.283 177.584 0.049 0.000 1.117 95 A CA -0.624 51.464 52.037 0.085 0.000 0.785 95 A CB 1.049 20.122 19.000 0.122 0.000 1.254 95 A HN -0.157 nan 8.150 nan 0.000 0.453 96 N N -0.279 118.455 118.700 0.057 0.000 2.564 96 N HA 0.114 4.855 4.740 0.000 0.000 0.202 96 N C 0.127 175.659 175.510 0.036 0.000 1.052 96 N CA 1.568 54.638 53.050 0.033 0.000 0.872 96 N CB 0.599 39.098 38.487 0.020 0.000 1.303 96 N HN 0.864 nan 8.380 nan 0.000 0.440 97 T N -2.422 112.173 114.554 0.067 0.000 2.900 97 T HA 0.606 4.956 4.350 0.000 0.000 0.303 97 T C -1.006 173.777 174.700 0.140 0.000 1.142 97 T CA -0.736 61.402 62.100 0.063 0.000 1.007 97 T CB 2.553 71.447 68.868 0.042 0.000 1.156 97 T HN -0.120 nan 8.240 nan 0.000 0.490 98 S N 0.437 116.184 115.700 0.079 0.000 2.594 98 S HA 0.585 5.056 4.470 0.000 0.000 0.296 98 S C -0.803 173.839 174.600 0.072 0.000 1.124 98 S CA -0.868 57.392 58.200 0.100 0.000 1.011 98 S CB 1.132 64.302 63.200 -0.049 0.000 1.016 98 S HN 0.869 nan 8.310 nan 0.000 0.485 99 R N 3.526 124.104 120.500 0.131 0.000 2.215 99 R HA 0.408 4.748 4.340 0.000 0.000 0.336 99 R C -0.815 175.586 176.300 0.168 0.000 0.996 99 R CA -0.212 55.959 56.100 0.118 0.000 0.847 99 R CB 0.526 30.896 30.300 0.117 0.000 1.127 99 R HN 0.655 nan 8.270 nan 0.000 0.465 100 E N 2.899 123.200 120.200 0.168 0.000 2.227 100 E HA 0.341 4.691 4.350 0.000 0.000 0.268 100 E C -1.010 175.849 176.600 0.432 0.000 0.907 100 E CA -0.957 55.619 56.400 0.293 0.000 0.786 100 E CB 2.447 32.232 29.700 0.142 0.000 1.191 100 E HN 0.344 nan 8.360 nan 0.000 0.411 101 R N 2.871 123.644 120.500 0.455 0.000 2.534 101 R HA 0.300 4.640 4.340 0.000 0.000 0.301 101 R C -1.301 175.100 176.300 0.168 0.000 0.961 101 R CA -0.946 55.331 56.100 0.296 0.000 0.871 101 R CB 0.956 31.369 30.300 0.188 0.000 1.170 101 R HN 0.419 nan 8.270 nan 0.000 0.446 102 L N 4.990 126.020 121.223 -0.322 0.000 2.433 102 L HA 0.129 4.469 4.340 0.000 0.000 0.275 102 L C 0.220 177.010 176.870 -0.132 0.000 1.128 102 L CA 0.710 55.241 54.840 -0.514 0.000 0.875 102 L CB 0.775 42.190 42.059 -1.073 0.000 1.171 102 L HN 0.714 nan 8.230 nan 0.000 0.463 103 D N 4.420 124.831 120.400 0.019 0.000 2.240 103 D HA 0.148 4.788 4.640 0.000 0.000 0.206 103 D C 0.027 176.350 176.300 0.039 0.000 0.963 103 D CA 0.944 54.972 54.000 0.047 0.000 0.863 103 D CB 0.465 41.320 40.800 0.091 0.000 0.973 103 D HN 0.370 nan 8.370 nan 0.000 0.501 104 L N 0.692 121.948 121.223 0.055 0.000 2.493 104 L HA 0.411 4.752 4.340 0.000 0.000 0.265 104 L C -1.642 175.287 176.870 0.098 0.000 0.954 104 L CA -0.387 54.499 54.840 0.077 0.000 0.844 104 L CB 3.011 45.132 42.059 0.103 0.000 1.302 104 L HN -0.165 nan 8.230 nan 0.000 0.405 105 L N 4.004 125.286 121.223 0.099 0.000 2.620 105 L HA 0.403 4.744 4.340 0.000 0.000 0.261 105 L C -1.978 174.987 176.870 0.158 0.000 0.978 105 L CA -0.177 54.760 54.840 0.162 0.000 0.897 105 L CB 1.577 43.695 42.059 0.098 0.000 1.207 105 L HN 0.537 nan 8.230 nan 0.000 0.425 106 D N 2.894 123.403 120.400 0.183 0.000 2.440 106 D HA 0.206 4.847 4.640 0.000 0.000 0.252 106 D C 0.277 176.581 176.300 0.007 0.000 1.180 106 D CA -0.222 53.809 54.000 0.052 0.000 0.894 106 D CB 1.474 42.242 40.800 -0.054 0.000 1.111 106 D HN 0.413 nan 8.370 nan 0.000 0.544 107 D N 1.898 122.372 120.400 0.123 0.000 2.312 107 D HA -0.080 4.561 4.640 0.000 0.000 0.211 107 D C 0.910 177.126 176.300 -0.141 0.000 0.964 107 D CA 0.530 54.620 54.000 0.150 0.000 0.877 107 D CB 0.619 41.586 40.800 0.278 0.000 0.924 107 D HN 0.497 nan 8.370 nan 0.000 0.515 108 D N 0.354 120.673 120.400 -0.136 0.000 2.120 108 D HA -0.001 4.639 4.640 0.000 0.000 0.202 108 D C 1.724 177.874 176.300 -0.250 0.000 0.972 108 D CA 0.613 54.523 54.000 -0.149 0.000 0.837 108 D CB 0.105 40.856 40.800 -0.081 0.000 0.989 108 D HN 0.193 nan 8.370 nan 0.000 0.469 109 R N 0.147 120.471 120.500 -0.293 0.000 2.334 109 R HA 0.234 4.575 4.340 0.000 0.000 0.216 109 R C -0.063 175.878 176.300 -0.598 0.000 0.905 109 R CA -0.203 55.697 56.100 -0.334 0.000 1.064 109 R CB 0.646 30.831 30.300 -0.193 0.000 1.046 109 R HN 0.022 nan 8.270 nan 0.000 0.508 110 R N 0.370 120.304 120.500 -0.944 0.000 3.209 110 R HA -0.123 4.218 4.340 0.000 0.000 0.252 110 R C -1.249 174.370 176.300 -1.136 0.000 0.958 110 R CA 0.321 55.383 56.100 -1.730 0.000 0.651 110 R CB -2.010 27.520 30.300 -1.283 0.000 1.142 110 R HN -0.018 nan 8.270 nan 0.000 0.441 111 V N 0.201 119.675 119.914 -0.733 0.000 2.531 111 V HA 0.570 4.690 4.120 0.000 0.000 0.301 111 V C 0.322 176.494 176.094 0.129 0.000 1.034 111 V CA -0.428 61.659 62.300 -0.354 0.000 0.865 111 V CB 2.218 33.657 31.823 -0.639 0.000 0.995 111 V HN 0.393 nan 8.190 nan 0.000 0.424 112 T N 2.583 117.300 114.554 0.273 0.000 2.865 112 T HA 0.911 5.262 4.350 0.000 0.000 0.294 112 T C -0.462 174.390 174.700 0.253 0.000 1.119 112 T CA 0.090 62.374 62.100 0.306 0.000 1.007 112 T CB 2.041 71.120 68.868 0.353 0.000 1.225 112 T HN 1.220 nan 8.240 nan 0.000 0.515 113 G N 1.299 110.262 108.800 0.273 0.000 2.632 113 G HA2 0.636 4.596 3.960 0.000 0.000 0.292 113 G HA3 0.636 4.596 3.960 0.000 0.000 0.292 113 G C -1.761 173.360 174.900 0.368 0.000 1.465 113 G CA -0.615 44.652 45.100 0.278 0.000 0.824 113 G HN 0.920 nan 8.290 nan 0.000 0.509 114 F N -0.849 119.235 119.950 0.225 0.000 2.685 114 F HA 0.898 5.425 4.527 0.000 0.000 0.315 114 F C -0.557 175.385 175.800 0.237 0.000 1.126 114 F CA -1.303 56.842 58.000 0.242 0.000 0.950 114 F CB 1.661 40.908 39.000 0.412 0.000 1.360 114 F HN 0.486 nan 8.300 nan 0.000 0.469 115 S N 1.440 117.365 115.700 0.374 0.000 2.513 115 S HA 0.662 5.133 4.470 0.000 0.000 0.299 115 S C -0.790 174.064 174.600 0.424 0.000 1.087 115 S CA -0.710 57.637 58.200 0.246 0.000 1.012 115 S CB 1.535 64.842 63.200 0.178 0.000 1.044 115 S HN 0.565 nan 8.310 nan 0.000 0.485 116 I N 2.631 123.418 120.570 0.363 0.000 2.342 116 I HA 0.238 4.408 4.170 0.000 0.000 0.291 116 I C 1.210 177.489 176.117 0.270 0.000 1.010 116 I CA -0.226 61.274 61.300 0.332 0.000 1.308 116 I CB 1.456 39.599 38.000 0.238 0.000 1.400 116 I HN 0.815 nan 8.210 nan 0.000 0.488 117 T N 0.090 114.790 114.554 0.242 0.000 3.044 117 T HA 0.307 4.657 4.350 0.000 0.000 0.260 117 T C 1.007 175.792 174.700 0.143 0.000 1.019 117 T CA 0.360 62.569 62.100 0.181 0.000 0.921 117 T CB 0.722 69.684 68.868 0.156 0.000 1.053 117 T HN 0.791 nan 8.240 nan 0.000 0.533 118 G N -0.569 108.321 108.800 0.150 0.000 3.812 118 G HA2 0.525 4.486 3.960 0.000 0.000 0.149 118 G HA3 0.525 4.486 3.960 0.000 0.000 0.149 118 G C 0.633 175.701 174.900 0.280 0.000 1.225 118 G CA 0.145 45.410 45.100 0.275 0.000 0.812 118 G HN 1.108 nan 8.290 nan 0.000 0.753 119 G N 0.319 109.153 108.800 0.056 0.000 2.378 119 G HA2 -0.040 3.920 3.960 0.000 0.000 0.198 119 G HA3 -0.040 3.920 3.960 0.000 0.000 0.198 119 G C -1.012 173.787 174.900 -0.168 0.000 1.223 119 G CA -0.276 44.830 45.100 0.011 0.000 1.088 119 G HN 0.372 nan 8.290 nan 0.000 0.530 120 E N 1.811 121.989 120.200 -0.036 0.000 1.924 120 E HA 0.514 4.864 4.350 0.000 0.000 0.261 120 E C 0.162 176.772 176.600 0.018 0.000 1.088 120 E CA 0.140 56.504 56.400 -0.060 0.000 0.909 120 E CB 0.155 29.855 29.700 -0.001 0.000 1.112 120 E HN 0.754 nan 8.360 nan 0.000 0.425 121 H N -1.084 117.998 119.070 0.020 0.000 2.849 121 H HA 0.349 4.905 4.556 0.000 0.000 0.271 121 H C -0.633 174.721 175.328 0.042 0.000 1.461 121 H CA -1.083 54.984 56.048 0.033 0.000 1.146 121 H CB 0.703 30.488 29.762 0.039 0.000 1.834 121 H HN 0.090 nan 8.280 nan 0.000 0.555 122 R N 0.266 120.959 120.500 0.322 0.000 2.700 122 R HA 0.331 4.672 4.340 0.000 0.000 0.399 122 R C -0.528 175.964 176.300 0.322 0.000 1.115 122 R CA -0.162 56.072 56.100 0.223 0.000 1.058 122 R CB 0.459 30.815 30.300 0.093 0.000 1.389 122 R HN 0.413 nan 8.270 nan 0.000 0.582 123 L N 2.292 123.825 121.223 0.518 0.000 2.719 123 L HA 0.346 4.687 4.340 0.000 0.000 0.236 123 L C -0.023 177.065 176.870 0.363 0.000 1.221 123 L CA -0.630 54.383 54.840 0.289 0.000 1.048 123 L CB 0.213 42.246 42.059 -0.043 0.000 1.364 123 L HN -0.062 nan 8.230 nan 0.000 0.447 124 R N 2.533 123.204 120.500 0.286 0.000 2.449 124 R HA 0.065 4.405 4.340 0.000 0.000 0.296 124 R C 0.461 176.880 176.300 0.198 0.000 1.047 124 R CA 0.006 56.240 56.100 0.224 0.000 1.018 124 R CB 0.157 30.533 30.300 0.127 0.000 0.962 124 R HN 0.501 nan 8.270 nan 0.000 0.428 125 N N 1.585 120.405 118.700 0.200 0.000 2.754 125 N HA -0.287 4.453 4.740 0.000 0.000 0.248 125 N C -0.579 175.020 175.510 0.149 0.000 1.093 125 N CA 0.614 53.755 53.050 0.152 0.000 0.699 125 N CB -1.253 37.294 38.487 0.101 0.000 1.016 125 N HN 0.594 nan 8.380 nan 0.000 0.552 126 Y N 1.739 122.065 120.300 0.043 0.000 2.497 126 Y HA 0.159 4.709 4.550 0.000 0.000 0.334 126 Y C 0.610 176.465 175.900 -0.074 0.000 1.199 126 Y CA 0.654 58.736 58.100 -0.031 0.000 1.425 126 Y CB 0.616 39.028 38.460 -0.080 0.000 1.291 126 Y HN 0.089 nan 8.280 nan 0.000 0.562 127 K N 4.424 124.559 120.400 -0.442 0.000 2.553 127 K HA 0.510 4.831 4.320 0.000 0.000 0.250 127 K C -1.826 174.459 176.600 -0.525 0.000 0.953 127 K CA -0.602 55.489 56.287 -0.326 0.000 0.800 127 K CB 1.559 33.987 32.500 -0.119 0.000 1.243 127 K HN 0.633 nan 8.250 nan 0.000 0.435 128 S N 2.757 118.184 115.700 -0.455 0.000 2.569 128 S HA 0.729 5.200 4.470 0.000 0.000 0.280 128 S C -1.618 172.975 174.600 -0.011 0.000 1.111 128 S CA -0.523 57.494 58.200 -0.305 0.000 0.887 128 S CB 1.786 64.714 63.200 -0.454 0.000 1.095 128 S HN 0.326 nan 8.310 nan 0.000 0.476 129 V N 2.651 122.681 119.914 0.194 0.000 2.841 129 V HA 0.665 4.785 4.120 0.000 0.000 0.310 129 V C -0.637 175.670 176.094 0.354 0.000 1.090 129 V CA -0.586 61.855 62.300 0.235 0.000 0.930 129 V CB 2.301 34.212 31.823 0.146 0.000 1.014 129 V HN 0.986 nan 8.190 nan 0.000 0.425 130 T N 2.560 117.305 114.554 0.317 0.000 2.848 130 T HA 0.700 5.050 4.350 0.000 0.000 0.285 130 T C -0.310 174.539 174.700 0.248 0.000 0.995 130 T CA -0.576 61.733 62.100 0.348 0.000 0.970 130 T CB 1.710 70.780 68.868 0.336 0.000 0.976 130 T HN 0.931 nan 8.240 nan 0.000 0.441 131 T N -0.673 114.030 114.554 0.249 0.000 2.893 131 T HA 0.786 5.137 4.350 0.000 0.000 0.291 131 T C -0.419 174.215 174.700 -0.109 0.000 1.028 131 T CA -0.927 61.160 62.100 -0.021 0.000 0.995 131 T CB 1.624 70.511 68.868 0.032 0.000 1.051 131 T HN 0.633 nan 8.240 nan 0.000 0.470 132 V N 1.429 121.109 119.914 -0.390 0.000 2.680 132 V HA 0.726 4.847 4.120 0.000 0.000 0.309 132 V C -1.386 174.381 176.094 -0.545 0.000 1.052 132 V CA -0.617 61.520 62.300 -0.271 0.000 0.908 132 V CB 1.615 33.446 31.823 0.013 0.000 1.001 132 V HN 1.102 nan 8.190 nan 0.000 0.431 133 H N 3.745 122.830 119.070 0.024 0.000 2.768 133 H HA 0.534 5.090 4.556 0.001 0.000 0.371 133 H C -0.678 174.687 175.328 0.062 0.000 1.151 133 H CA -0.723 55.351 56.048 0.042 0.000 1.165 133 H CB 2.462 32.306 29.762 0.136 0.000 1.722 133 H HN 0.780 nan 8.280 nan 0.000 0.543 134 R N 1.211 121.777 120.500 0.109 0.000 2.531 134 R HA 0.414 4.755 4.340 0.000 0.000 0.273 134 R C -1.232 175.055 176.300 -0.023 0.000 1.070 134 R CA -0.087 56.016 56.100 0.004 0.000 1.112 134 R CB 0.637 30.892 30.300 -0.076 0.000 1.049 134 R HN 0.412 nan 8.270 nan 0.000 0.508 135 F N 0.769 120.388 119.950 -0.551 0.000 2.591 135 F HA 0.353 4.881 4.527 0.000 0.000 0.309 135 F C -0.398 174.708 175.800 -1.157 0.000 1.098 135 F CA -0.535 56.889 58.000 -0.960 0.000 0.937 135 F CB 2.442 40.483 39.000 -1.599 0.000 1.250 135 F HN 0.491 nan 8.300 nan 0.000 0.447 136 E N 1.478 121.182 120.200 -0.828 0.000 2.446 136 E HA 0.875 5.225 4.350 0.000 0.000 0.276 136 E C -1.093 175.431 176.600 -0.127 0.000 0.969 136 E CA -1.161 54.968 56.400 -0.451 0.000 0.800 136 E CB 2.494 32.071 29.700 -0.206 0.000 1.341 136 E HN 0.579 nan 8.360 nan 0.000 0.460 144 I N 1.137 121.862 120.570 0.258 0.000 2.406 144 I HA 0.510 4.680 4.170 0.000 0.000 0.290 144 I C -0.045 176.279 176.117 0.345 0.000 0.999 144 I CA -0.584 60.837 61.300 0.201 0.000 1.124 144 I CB 0.949 39.010 38.000 0.101 0.000 1.289 144 I HN 0.119 nan 8.210 nan 0.000 0.441 145 W N 4.000 125.373 121.300 0.123 0.000 3.017 145 W HA 0.888 5.548 4.660 0.000 0.000 0.341 145 W C -1.421 175.136 176.519 0.063 0.000 1.180 145 W CA -0.811 56.571 57.345 0.061 0.000 1.097 145 W CB 0.833 30.282 29.460 -0.019 0.000 1.468 145 W HN 0.278 nan 8.180 nan 0.000 0.584 146 T N 1.665 116.331 114.554 0.186 0.000 2.887 146 T HA 0.591 4.941 4.350 0.000 0.000 0.288 146 T C -1.295 173.442 174.700 0.062 0.000 1.021 146 T CA -0.559 61.590 62.100 0.081 0.000 1.000 146 T CB 1.716 70.629 68.868 0.075 0.000 1.034 146 T HN 0.390 nan 8.240 nan 0.000 0.467 147 V N 3.053 122.987 119.914 0.034 0.000 2.487 147 V HA 0.485 4.605 4.120 0.000 0.000 0.298 147 V C -0.342 175.832 176.094 0.134 0.000 1.028 147 V CA -0.736 61.553 62.300 -0.019 0.000 0.860 147 V CB 1.916 33.592 31.823 -0.245 0.000 0.991 147 V HN 0.704 nan 8.190 nan 0.000 0.427 148 V N 6.363 126.331 119.914 0.090 0.000 2.427 148 V HA 0.476 4.596 4.120 0.000 0.000 0.286 148 V C -0.121 176.046 176.094 0.123 0.000 1.034 148 V CA -0.482 61.897 62.300 0.132 0.000 0.893 148 V CB 1.625 33.497 31.823 0.081 0.000 0.982 148 V HN 0.597 nan 8.190 nan 0.000 0.452 149 L N 4.582 125.908 121.223 0.171 0.000 2.307 149 L HA 0.662 5.003 4.340 0.000 0.000 0.284 149 L C -0.160 176.743 176.870 0.056 0.000 1.023 149 L CA -0.269 54.578 54.840 0.012 0.000 0.810 149 L CB 1.806 43.782 42.059 -0.138 0.000 1.231 149 L HN 0.697 nan 8.230 nan 0.000 0.423 150 E N 2.290 122.512 120.200 0.038 0.000 2.256 150 E HA 0.545 4.895 4.350 0.000 0.000 0.268 150 E C -1.306 175.402 176.600 0.181 0.000 0.877 150 E CA -0.400 56.114 56.400 0.190 0.000 0.757 150 E CB 2.093 31.942 29.700 0.248 0.000 1.183 150 E HN 0.652 nan 8.360 nan 0.000 0.418 151 S N 2.560 118.455 115.700 0.325 0.000 2.661 151 S HA 0.800 5.270 4.470 0.000 0.000 0.285 151 S C -1.143 173.593 174.600 0.227 0.000 1.138 151 S CA -0.724 57.642 58.200 0.277 0.000 0.855 151 S CB 1.226 64.703 63.200 0.462 0.000 1.136 151 S HN 0.598 nan 8.310 nan 0.000 0.484 152 Y N -2.328 117.876 120.300 -0.159 0.000 2.641 152 Y HA 0.810 5.361 4.550 0.000 0.000 0.333 152 Y C -1.518 173.818 175.900 -0.940 0.000 1.174 152 Y CA -1.369 56.336 58.100 -0.657 0.000 1.057 152 Y CB 0.757 38.696 38.460 -0.868 0.000 1.322 152 Y HN 0.774 nan 8.280 nan 0.000 0.457 153 V N 2.607 121.931 119.914 -0.984 0.000 2.864 153 V HA 0.940 5.061 4.120 0.000 0.000 0.314 153 V C -1.597 174.355 176.094 -0.238 0.000 1.073 153 V CA -0.636 61.283 62.300 -0.636 0.000 0.956 153 V CB 1.750 33.154 31.823 -0.698 0.000 1.023 153 V HN 1.097 nan 8.190 nan 0.000 0.435 154 V N 3.834 123.733 119.914 -0.024 0.000 3.147 154 V HA 0.509 4.629 4.120 0.000 0.000 0.299 154 V C -1.365 174.788 176.094 0.098 0.000 1.302 154 V CA -0.706 61.648 62.300 0.090 0.000 1.015 154 V CB 2.553 34.523 31.823 0.244 0.000 1.086 154 V HN 1.048 nan 8.190 nan 0.000 0.437 155 D N 2.283 122.749 120.400 0.109 0.000 2.399 155 D HA 0.316 4.956 4.640 0.000 0.000 0.241 155 D C -0.237 176.128 176.300 0.108 0.000 1.133 155 D CA 0.340 54.396 54.000 0.094 0.000 0.890 155 D CB 1.546 42.400 40.800 0.091 0.000 1.201 155 D HN 0.323 nan 8.370 nan 0.000 0.432 156 V N 4.244 124.209 119.914 0.084 0.000 2.364 156 V HA 0.218 4.338 4.120 0.000 0.000 0.272 156 V C -1.906 174.228 176.094 0.066 0.000 1.036 156 V CA -1.525 60.825 62.300 0.082 0.000 0.880 156 V CB 0.987 32.850 31.823 0.068 0.000 0.991 156 V HN 0.447 nan 8.190 nan 0.000 0.460 157 P HA 0.014 nan 4.420 nan 0.000 0.264 157 P C 1.051 178.370 177.300 0.031 0.000 1.179 157 P CA 0.056 63.183 63.100 0.046 0.000 0.763 157 P CB 0.664 32.387 31.700 0.038 0.000 0.806 158 E N 2.026 122.240 120.200 0.023 0.000 2.108 158 E HA -0.178 4.172 4.350 0.000 0.000 0.203 158 E C 1.656 178.263 176.600 0.013 0.000 1.022 158 E CA 2.130 58.540 56.400 0.017 0.000 0.823 158 E CB -0.612 29.095 29.700 0.012 0.000 0.744 158 E HN 0.696 nan 8.360 nan 0.000 0.456 159 G N 0.259 109.063 108.800 0.007 0.000 3.605 159 G HA2 0.060 4.021 3.960 0.000 0.000 0.277 159 G HA3 0.060 4.021 3.960 0.000 0.000 0.277 159 G C 0.103 175.004 174.900 0.001 0.000 1.093 159 G CA -0.366 44.735 45.100 0.002 0.000 0.821 159 G HN -0.013 nan 8.290 nan 0.000 0.532 160 N N 0.280 118.985 118.700 0.009 0.000 2.402 160 N HA 0.521 5.261 4.740 0.000 0.000 0.294 160 N C 0.054 175.578 175.510 0.023 0.000 1.203 160 N CA -0.498 52.559 53.050 0.011 0.000 0.838 160 N CB 1.853 40.347 38.487 0.012 0.000 1.306 160 N HN 0.139 nan 8.380 nan 0.000 0.510 161 S N -1.277 114.439 115.700 0.026 0.000 2.672 161 S HA 0.196 4.666 4.470 0.000 0.000 0.276 161 S C 1.030 175.660 174.600 0.051 0.000 1.207 161 S CA -0.538 57.682 58.200 0.034 0.000 1.002 161 S CB 1.626 64.843 63.200 0.029 0.000 0.998 161 S HN 0.689 nan 8.310 nan 0.000 0.542 162 E N 0.542 120.773 120.200 0.052 0.000 2.077 162 E HA -0.241 4.109 4.350 0.000 0.000 0.193 162 E C 1.763 178.410 176.600 0.078 0.000 0.989 162 E CA 1.309 57.748 56.400 0.066 0.000 0.800 162 E CB -0.261 29.469 29.700 0.051 0.000 0.746 162 E HN 0.860 nan 8.360 nan 0.000 0.452 163 E N 0.304 120.541 120.200 0.062 0.000 2.058 163 E HA -0.237 4.113 4.350 0.000 0.000 0.194 163 E C 1.640 178.290 176.600 0.083 0.000 0.997 163 E CA 1.670 58.110 56.400 0.067 0.000 0.801 163 E CB -0.029 29.700 29.700 0.049 0.000 0.746 163 E HN 0.320 nan 8.360 nan 0.000 0.450 164 D N -0.144 120.299 120.400 0.071 0.000 2.104 164 D HA -0.142 4.498 4.640 0.000 0.000 0.194 164 D C 1.994 178.372 176.300 0.131 0.000 0.994 164 D CA 1.790 55.834 54.000 0.074 0.000 0.830 164 D CB -0.657 40.163 40.800 0.034 0.000 0.959 164 D HN 0.219 nan 8.370 nan 0.000 0.452 165 T N 0.794 115.433 114.554 0.142 0.000 2.684 165 T HA -0.189 4.161 4.350 0.000 0.000 0.267 165 T C 1.944 176.798 174.700 0.257 0.000 1.036 165 T CA 1.319 63.548 62.100 0.216 0.000 1.148 165 T CB -0.064 68.915 68.868 0.185 0.000 0.863 165 T HN 0.171 nan 8.240 nan 0.000 0.436 166 R N 0.356 120.988 120.500 0.220 0.000 2.073 166 R HA -0.069 4.271 4.340 0.000 0.000 0.234 166 R C 2.194 178.624 176.300 0.216 0.000 1.134 166 R CA 1.090 57.343 56.100 0.254 0.000 0.952 166 R CB -0.439 29.968 30.300 0.179 0.000 0.850 166 R HN 0.192 nan 8.270 nan 0.000 0.433 167 L N 0.586 121.913 121.223 0.172 0.000 2.013 167 L HA -0.205 4.136 4.340 0.000 0.000 0.212 167 L C 2.195 179.176 176.870 0.185 0.000 1.073 167 L CA 1.656 56.587 54.840 0.151 0.000 0.753 167 L CB -1.316 40.816 42.059 0.122 0.000 0.890 167 L HN 0.218 nan 8.230 nan 0.000 0.432 168 F N 0.492 120.461 119.950 0.031 0.000 2.031 168 F HA -0.210 4.318 4.527 0.001 0.000 0.295 168 F C 2.393 178.178 175.800 -0.025 0.000 1.133 168 F CA 1.584 59.578 58.000 -0.010 0.000 1.188 168 F CB -0.908 38.080 39.000 -0.020 0.000 0.974 168 F HN 0.056 nan 8.300 nan 0.000 0.473 169 A N -0.029 122.643 122.820 -0.246 0.000 1.933 169 A HA -0.200 4.120 4.320 0.000 0.000 0.218 169 A C 1.959 179.426 177.584 -0.195 0.000 1.175 169 A CA 1.982 53.743 52.037 -0.460 0.000 0.628 169 A CB -1.134 17.517 19.000 -0.582 0.000 0.814 169 A HN 0.494 nan 8.150 nan 0.000 0.444 170 D N -1.170 119.255 120.400 0.043 0.000 2.149 170 D HA -0.103 4.537 4.640 0.000 0.000 0.198 170 D C 2.011 178.350 176.300 0.065 0.000 0.990 170 D CA 1.759 55.837 54.000 0.130 0.000 0.839 170 D CB -0.532 40.366 40.800 0.164 0.000 0.948 170 D HN 0.390 nan 8.370 nan 0.000 0.460 171 T N -0.369 114.203 114.554 0.029 0.000 2.821 171 T HA -0.089 4.261 4.350 0.000 0.000 0.267 171 T C 2.008 176.728 174.700 0.032 0.000 1.046 171 T CA 0.794 62.917 62.100 0.038 0.000 1.139 171 T CB -0.212 68.689 68.868 0.055 0.000 0.871 171 T HN -0.098 nan 8.240 nan 0.000 0.454 172 V N 1.346 121.235 119.914 -0.041 0.000 2.237 172 V HA -0.123 3.997 4.120 0.000 0.000 0.245 172 V C 2.463 178.600 176.094 0.072 0.000 1.046 172 V CA 1.848 64.157 62.300 0.014 0.000 1.007 172 V CB -0.561 31.163 31.823 -0.164 0.000 0.638 172 V HN 0.502 nan 8.190 nan 0.000 0.445 173 I N -0.275 120.327 120.570 0.054 0.000 2.163 173 I HA -0.310 3.861 4.170 0.000 0.000 0.243 173 I C 2.761 178.965 176.117 0.145 0.000 1.085 173 I CA 2.090 63.471 61.300 0.135 0.000 1.347 173 I CB -0.484 37.623 38.000 0.177 0.000 1.044 173 I HN 0.237 nan 8.210 nan 0.000 0.408 174 R N 1.275 121.844 120.500 0.114 0.000 2.096 174 R HA -0.207 4.134 4.340 0.000 0.000 0.240 174 R C 2.324 178.681 176.300 0.095 0.000 1.139 174 R CA 1.706 57.865 56.100 0.099 0.000 0.952 174 R CB -0.292 30.054 30.300 0.077 0.000 0.854 174 R HN 0.326 nan 8.270 nan 0.000 0.436 175 L N 0.655 121.922 121.223 0.074 0.000 2.017 175 L HA -0.193 4.147 4.340 0.000 0.000 0.208 175 L C 2.159 179.148 176.870 0.197 0.000 1.073 175 L CA 1.234 56.088 54.840 0.024 0.000 0.745 175 L CB -0.718 41.210 42.059 -0.219 0.000 0.894 175 L HN 0.257 nan 8.230 nan 0.000 0.432 176 N N 0.446 119.296 118.700 0.249 0.000 2.094 176 N HA -0.179 4.561 4.740 0.000 0.000 0.191 176 N C 1.926 177.649 175.510 0.354 0.000 1.023 176 N CA 1.367 54.606 53.050 0.316 0.000 0.857 176 N CB -0.451 38.176 38.487 0.234 0.000 1.013 176 N HN 0.297 nan 8.380 nan 0.000 0.426 177 L N 0.920 122.291 121.223 0.248 0.000 2.141 177 L HA -0.131 4.209 4.340 0.000 0.000 0.209 177 L C 2.307 179.248 176.870 0.118 0.000 1.094 177 L CA 0.919 55.858 54.840 0.164 0.000 0.763 177 L CB -0.407 41.728 42.059 0.126 0.000 0.908 177 L HN 0.203 nan 8.230 nan 0.000 0.437 178 Q N 0.108 119.984 119.800 0.127 0.000 2.096 178 Q HA -0.268 4.073 4.340 0.000 0.000 0.204 178 Q C 2.219 178.287 176.000 0.113 0.000 0.982 178 Q CA 1.657 57.521 55.803 0.101 0.000 0.850 178 Q CB -0.114 28.679 28.738 0.092 0.000 0.901 178 Q HN 0.372 nan 8.270 nan 0.000 0.422 179 K N 0.546 121.050 120.400 0.173 0.000 2.025 179 K HA -0.172 4.148 4.320 0.000 0.000 0.207 179 K C 2.071 178.727 176.600 0.092 0.000 1.049 179 K CA 0.817 57.178 56.287 0.123 0.000 0.933 179 K CB -0.141 32.391 32.500 0.054 0.000 0.714 179 K HN 0.072 nan 8.250 nan 0.000 0.438 180 L N 1.046 122.338 121.223 0.115 0.000 2.043 180 L HA -0.196 4.144 4.340 0.000 0.000 0.212 180 L C 2.152 178.998 176.870 -0.040 0.000 1.075 180 L CA 2.221 57.024 54.840 -0.061 0.000 0.752 180 L CB -0.714 41.161 42.059 -0.306 0.000 0.891 180 L HN 0.235 nan 8.230 nan 0.000 0.432 181 A N -1.729 121.091 122.820 0.000 0.000 1.877 181 A HA -0.234 4.087 4.320 0.000 0.000 0.216 181 A C 2.521 180.119 177.584 0.024 0.000 1.186 181 A CA 2.013 54.056 52.037 0.011 0.000 0.620 181 A CB -1.195 17.818 19.000 0.023 0.000 0.822 181 A HN 0.549 nan 8.150 nan 0.000 0.443 182 S N 0.005 115.725 115.700 0.032 0.000 2.356 182 S HA -0.164 4.306 4.470 0.000 0.000 0.223 182 S C 2.017 176.629 174.600 0.020 0.000 1.032 182 S CA 1.606 59.824 58.200 0.030 0.000 1.005 182 S CB -0.686 62.535 63.200 0.034 0.000 0.867 182 S HN 0.701 nan 8.310 nan 0.000 0.449 183 I N 0.525 121.102 120.570 0.012 0.000 2.353 183 I HA -0.021 4.149 4.170 0.000 0.000 0.248 183 I C 2.336 178.456 176.117 0.004 0.000 1.119 183 I CA 1.734 63.037 61.300 0.004 0.000 1.417 183 I CB -1.252 36.748 38.000 0.000 0.000 1.078 183 I HN 0.380 nan 8.210 nan 0.000 0.421 184 T N -1.912 112.642 114.554 -0.000 0.000 3.023 184 T HA 0.051 4.402 4.350 0.000 0.000 0.266 184 T C 1.569 176.285 174.700 0.027 0.000 1.093 184 T CA 0.947 63.050 62.100 0.005 0.000 1.129 184 T CB -0.383 68.480 68.868 -0.008 0.000 0.899 184 T HN 0.520 nan 8.240 nan 0.000 0.491 185 E N 1.078 121.299 120.200 0.035 0.000 2.371 185 E HA 0.257 4.607 4.350 0.000 0.000 0.194 185 E C 2.463 179.086 176.600 0.038 0.000 1.012 185 E CA 0.461 56.893 56.400 0.053 0.000 0.860 185 E CB -0.197 29.545 29.700 0.070 0.000 0.811 185 E HN 0.660 nan 8.360 nan 0.000 0.502 186 A N 1.011 123.846 122.820 0.025 0.000 1.908 186 A HA -0.233 4.087 4.320 0.000 0.000 0.218 186 A C 2.106 179.700 177.584 0.016 0.000 1.181 186 A CA 1.480 53.527 52.037 0.017 0.000 0.627 186 A CB -0.311 18.695 19.000 0.010 0.000 0.818 186 A HN 0.187 nan 8.150 nan 0.000 0.445 187 M N -0.929 118.681 119.600 0.017 0.000 2.193 187 M HA 0.042 4.523 4.480 0.000 0.000 0.265 187 M C 0.884 177.197 176.300 0.021 0.000 1.071 187 M CA 1.197 56.507 55.300 0.016 0.000 1.140 187 M CB -0.689 31.920 32.600 0.015 0.000 1.369 187 M HN 0.650 nan 8.290 nan 0.000 0.423 188 N N -0.627 118.091 118.700 0.030 0.000 1.161 188 N HA -0.317 4.424 4.740 0.000 0.000 0.111 188 N C -0.001 175.528 175.510 0.031 0.000 0.779 188 N CA 1.743 54.815 53.050 0.036 0.000 0.845 188 N CB -0.223 38.282 38.487 0.030 0.000 1.034 188 N HN 0.401 nan 8.380 nan 0.000 0.629 189 R N 0.000 120.517 120.500 0.028 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.114 56.100 0.023 0.000 0.921 189 R CB 0.000 30.316 30.300 0.027 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535