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 1mmm_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK 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 0.000 174.582 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.108 58.200 -0.154 0.000 1.107 1 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 2 Y N 1.647 121.963 120.300 0.026 0.000 2.298 2 Y HA 0.724 5.280 4.550 0.010 0.000 0.329 2 Y C 1.421 177.295 175.900 -0.044 0.000 1.293 2 Y CA -0.070 58.039 58.100 0.014 0.000 1.388 2 Y CB 0.866 39.263 38.460 -0.105 0.000 1.309 2 Y HN 1.009 nan 8.280 nan 0.000 0.544 3 T N -0.975 113.676 114.554 0.161 0.000 2.903 3 T HA 0.491 4.846 4.350 0.009 0.000 0.299 3 T C -1.190 173.520 174.700 0.017 0.000 1.093 3 T CA -1.021 61.113 62.100 0.057 0.000 1.002 3 T CB 1.451 70.368 68.868 0.080 0.000 1.127 3 T HN 0.455 nan 8.240 nan 0.000 0.488 4 L N 4.344 125.528 121.223 -0.065 0.000 2.433 4 L HA 0.400 4.746 4.340 0.009 0.000 0.275 4 L C -1.967 174.921 176.870 0.029 0.000 1.128 4 L CA -1.413 53.341 54.840 -0.143 0.000 0.875 4 L CB -0.083 41.824 42.059 -0.255 0.000 1.171 4 L HN 0.534 nan 8.230 nan 0.000 0.463 5 P HA 0.145 nan 4.420 nan 0.000 0.275 5 P C -0.877 176.533 177.300 0.185 0.000 1.227 5 P CA -0.440 62.779 63.100 0.199 0.000 0.781 5 P CB 0.850 32.724 31.700 0.290 0.000 0.906 6 S N 3.071 118.818 115.700 0.079 0.000 2.576 6 S HA 0.269 4.744 4.470 0.009 0.000 0.276 6 S C 0.554 175.064 174.600 -0.149 0.000 1.339 6 S CA -0.751 57.440 58.200 -0.016 0.000 1.039 6 S CB 0.100 63.278 63.200 -0.035 0.000 0.902 6 S HN 0.334 nan 8.310 nan 0.000 0.516 7 L N 2.149 123.144 121.223 -0.380 0.000 2.439 7 L HA 0.327 4.672 4.340 0.009 0.000 0.261 7 L C -1.563 174.973 176.870 -0.557 0.000 1.153 7 L CA -2.067 52.405 54.840 -0.614 0.000 0.808 7 L CB 0.283 41.761 42.059 -0.969 0.000 1.126 7 L HN 0.513 nan 8.230 nan 0.000 0.460 8 P HA 0.027 nan 4.420 nan 0.000 0.249 8 P C -1.410 175.688 177.300 -0.336 0.000 1.241 8 P CA 0.603 63.459 63.100 -0.407 0.000 0.781 8 P CB 0.026 31.589 31.700 -0.229 0.000 1.088 9 Y N -4.443 115.786 120.300 -0.119 0.000 2.779 9 Y HA 0.679 5.237 4.550 0.013 0.000 0.340 9 Y C -0.842 174.927 175.900 -0.218 0.000 1.252 9 Y CA -2.802 55.223 58.100 -0.124 0.000 1.072 9 Y CB -0.057 38.359 38.460 -0.073 0.000 1.343 9 Y HN -0.221 nan 8.280 nan 0.000 0.450 10 A N 0.117 122.996 122.820 0.098 0.000 2.313 10 A HA 0.439 4.765 4.320 0.009 0.000 0.261 10 A C -0.165 177.446 177.584 0.045 0.000 1.090 10 A CA -0.366 51.627 52.037 -0.074 0.000 0.807 10 A CB -0.252 18.733 19.000 -0.025 0.000 1.055 10 A HN 0.796 nan 8.150 nan 0.000 0.492 11 Y N 0.339 120.700 120.300 0.102 0.000 2.333 11 Y HA -0.148 4.406 4.550 0.008 0.000 0.290 11 Y C 1.806 177.759 175.900 0.089 0.000 1.144 11 Y CA 1.753 59.914 58.100 0.101 0.000 1.228 11 Y CB -0.259 38.243 38.460 0.070 0.000 0.985 11 Y HN 0.754 nan 8.280 nan 0.000 0.542 12 D N -1.102 119.413 120.400 0.192 0.000 2.328 12 D HA 0.131 4.776 4.640 0.009 0.000 0.221 12 D C 1.726 178.055 176.300 0.048 0.000 1.072 12 D CA 0.640 54.711 54.000 0.118 0.000 0.850 12 D CB -0.421 40.434 40.800 0.092 0.000 0.922 12 D HN 0.175 nan 8.370 nan 0.000 0.516 13 A N 0.489 123.313 122.820 0.007 0.000 2.067 13 A HA 0.030 4.355 4.320 0.009 0.000 0.219 13 A C 2.060 179.560 177.584 -0.139 0.000 1.158 13 A CA 0.566 52.551 52.037 -0.086 0.000 0.661 13 A CB -0.526 18.383 19.000 -0.152 0.000 0.801 13 A HN 0.349 nan 8.150 nan 0.000 0.452 14 L N -0.101 121.053 121.223 -0.114 0.000 2.628 14 L HA 0.114 4.459 4.340 0.009 0.000 0.229 14 L C 0.103 177.001 176.870 0.047 0.000 1.137 14 L CA -0.361 54.440 54.840 -0.064 0.000 0.909 14 L CB -0.172 41.846 42.059 -0.069 0.000 1.137 14 L HN 0.216 nan 8.230 nan 0.000 0.470 15 E N 2.206 122.418 120.200 0.020 0.000 2.398 15 E HA 0.048 4.403 4.350 0.009 0.000 0.263 15 E C -1.694 174.811 176.600 -0.158 0.000 1.046 15 E CA -1.376 55.011 56.400 -0.020 0.000 0.908 15 E CB 0.618 30.315 29.700 -0.006 0.000 0.963 15 E HN -0.014 nan 8.360 nan 0.000 0.431 16 P HA 0.110 nan 4.420 nan 0.000 0.243 16 P C 0.186 177.358 177.300 -0.214 0.000 1.672 16 P CA 0.242 63.202 63.100 -0.233 0.000 1.000 16 P CB 0.264 31.840 31.700 -0.208 0.000 1.562 17 H N -0.609 118.554 119.070 0.154 0.000 2.355 17 H HA 0.202 4.758 4.556 0.001 0.000 0.312 17 H C 0.262 175.956 175.328 0.609 0.000 1.051 17 H CA 0.565 56.775 56.048 0.269 0.000 1.389 17 H CB -0.255 29.545 29.762 0.062 0.000 1.455 17 H HN 0.100 nan 8.280 nan 0.000 0.575 18 F N 3.623 123.779 119.950 0.345 0.000 2.427 18 F HA 0.154 4.690 4.527 0.014 0.000 0.346 18 F C 0.409 176.348 175.800 0.232 0.000 1.120 18 F CA -2.137 56.083 58.000 0.366 0.000 1.033 18 F CB 0.773 39.993 39.000 0.366 0.000 1.126 18 F HN 0.122 nan 8.300 nan 0.000 0.462 19 D N 3.485 124.089 120.400 0.339 0.000 2.425 19 D HA -0.006 4.640 4.640 0.009 0.000 0.247 19 D C 0.819 177.234 176.300 0.191 0.000 1.147 19 D CA -0.219 53.889 54.000 0.180 0.000 0.879 19 D CB 1.225 42.064 40.800 0.066 0.000 1.179 19 D HN 0.747 nan 8.370 nan 0.000 0.456 20 K N 1.963 122.455 120.400 0.153 0.000 2.147 20 K HA -0.293 4.033 4.320 0.009 0.000 0.205 20 K C 1.864 178.521 176.600 0.096 0.000 1.049 20 K CA 0.986 57.371 56.287 0.162 0.000 0.936 20 K CB -0.179 32.410 32.500 0.148 0.000 0.722 20 K HN 0.526 nan 8.250 nan 0.000 0.446 21 Q N 0.916 120.752 119.800 0.059 0.000 2.084 21 Q HA -0.137 4.208 4.340 0.009 0.000 0.202 21 Q C 1.598 177.608 176.000 0.017 0.000 0.978 21 Q CA 2.197 58.008 55.803 0.015 0.000 0.844 21 Q CB -0.094 28.650 28.738 0.010 0.000 0.898 21 Q HN 0.443 nan 8.270 nan 0.000 0.426 22 T N 0.951 115.547 114.554 0.070 0.000 2.777 22 T HA -0.113 4.242 4.350 0.009 0.000 0.266 22 T C 1.834 176.653 174.700 0.200 0.000 1.040 22 T CA 1.243 63.409 62.100 0.110 0.000 1.141 22 T CB -0.072 68.863 68.868 0.112 0.000 0.868 22 T HN 0.255 nan 8.240 nan 0.000 0.444 23 M N 1.246 120.986 119.600 0.233 0.000 2.082 23 M HA -0.128 4.358 4.480 0.009 0.000 0.258 23 M C 2.301 178.594 176.300 -0.012 0.000 1.069 23 M CA 1.610 57.083 55.300 0.289 0.000 1.102 23 M CB -1.175 31.637 32.600 0.355 0.000 1.336 23 M HN 0.379 nan 8.290 nan 0.000 0.404 24 E N 0.398 120.336 120.200 -0.437 0.000 2.051 24 E HA -0.169 4.187 4.350 0.009 0.000 0.192 24 E C 2.053 178.462 176.600 -0.318 0.000 0.991 24 E CA 1.177 56.971 56.400 -1.010 0.000 0.799 24 E CB -0.015 29.143 29.700 -0.903 0.000 0.748 24 E HN 0.490 nan 8.360 nan 0.000 0.449 25 I N -0.046 120.467 120.570 -0.094 0.000 2.252 25 I HA -0.257 3.918 4.170 0.009 0.000 0.245 25 I C 2.548 178.792 176.117 0.211 0.000 1.102 25 I CA 1.280 62.593 61.300 0.021 0.000 1.385 25 I CB -0.492 37.533 38.000 0.041 0.000 1.064 25 I HN 0.294 nan 8.210 nan 0.000 0.414 26 H N -0.314 118.887 119.070 0.218 0.000 2.387 26 H HA -0.240 4.321 4.556 0.008 0.000 0.299 26 H C 2.407 178.048 175.328 0.522 0.000 1.090 26 H CA 1.756 58.036 56.048 0.388 0.000 1.332 26 H CB 0.148 30.243 29.762 0.555 0.000 1.386 26 H HN 0.400 nan 8.280 nan 0.000 0.516 27 H N -0.503 118.770 119.070 0.339 0.000 2.266 27 H HA -0.099 4.463 4.556 0.010 0.000 0.308 27 H C 2.333 177.755 175.328 0.155 0.000 1.057 27 H CA 1.801 57.981 56.048 0.220 0.000 1.330 27 H CB -0.001 29.735 29.762 -0.042 0.000 1.400 27 H HN 0.472 nan 8.280 nan 0.000 0.503 28 T N -1.077 113.448 114.554 -0.049 0.000 2.962 28 T HA -0.018 4.337 4.350 0.009 0.000 0.270 28 T C 1.574 176.195 174.700 -0.131 0.000 1.088 28 T CA 0.668 62.670 62.100 -0.163 0.000 1.127 28 T CB 0.178 68.990 68.868 -0.094 0.000 0.883 28 T HN 0.156 nan 8.240 nan 0.000 0.493 29 K N 0.159 120.497 120.400 -0.102 0.000 2.267 29 K HA 0.232 4.557 4.320 0.009 0.000 0.213 29 K C 2.392 178.809 176.600 -0.305 0.000 1.060 29 K CA 0.652 56.808 56.287 -0.218 0.000 0.935 29 K CB -0.761 31.563 32.500 -0.293 0.000 1.096 29 K HN 0.378 nan 8.250 nan 0.000 0.468 30 H N 0.556 119.507 119.070 -0.197 0.000 2.293 30 H HA -0.108 4.453 4.556 0.009 0.000 0.300 30 H C 2.215 177.243 175.328 -0.501 0.000 1.082 30 H CA 1.813 57.611 56.048 -0.416 0.000 1.308 30 H CB -0.256 29.271 29.762 -0.391 0.000 1.375 30 H HN 0.432 nan 8.280 nan 0.000 0.495 31 H N 0.266 119.297 119.070 -0.064 0.000 2.389 31 H HA -0.148 4.413 4.556 0.009 0.000 0.299 31 H C 2.519 177.856 175.328 0.014 0.000 1.081 31 H CA 1.060 57.169 56.048 0.103 0.000 1.345 31 H CB 0.454 30.459 29.762 0.403 0.000 1.393 31 H HN 0.171 nan 8.280 nan 0.000 0.520 32 Q N 0.227 120.018 119.800 -0.014 0.000 2.096 32 Q HA -0.121 4.224 4.340 0.009 0.000 0.204 32 Q C 2.220 178.159 176.000 -0.101 0.000 0.982 32 Q CA 2.381 58.114 55.803 -0.116 0.000 0.850 32 Q CB -0.415 28.229 28.738 -0.157 0.000 0.901 32 Q HN 0.354 nan 8.270 nan 0.000 0.422 33 T N -0.043 114.396 114.554 -0.193 0.000 2.788 33 T HA -0.153 4.203 4.350 0.009 0.000 0.268 33 T C 1.111 175.741 174.700 -0.117 0.000 1.044 33 T CA 1.500 63.472 62.100 -0.213 0.000 1.139 33 T CB -0.408 68.255 68.868 -0.341 0.000 0.867 33 T HN 0.350 nan 8.240 nan 0.000 0.454 34 Y N 0.851 121.182 120.300 0.051 0.000 2.242 34 Y HA -0.031 4.524 4.550 0.008 0.000 0.291 34 Y C 2.541 178.491 175.900 0.085 0.000 1.137 34 Y CA -0.220 57.932 58.100 0.087 0.000 1.181 34 Y CB -1.135 37.398 38.460 0.123 0.000 0.989 34 Y HN 0.031 nan 8.280 nan 0.000 0.527 35 V N 0.514 120.529 119.914 0.169 0.000 2.358 35 V HA -0.273 3.852 4.120 0.009 0.000 0.246 35 V C 1.929 178.058 176.094 0.059 0.000 1.047 35 V CA 1.971 64.282 62.300 0.018 0.000 1.035 35 V CB -0.544 31.194 31.823 -0.142 0.000 0.658 35 V HN 0.431 nan 8.190 nan 0.000 0.452 36 N N 0.826 119.539 118.700 0.022 0.000 2.106 36 N HA -0.117 4.629 4.740 0.009 0.000 0.188 36 N C 1.646 177.176 175.510 0.032 0.000 1.029 36 N CA 1.364 54.419 53.050 0.007 0.000 0.848 36 N CB -0.632 37.841 38.487 -0.024 0.000 1.007 36 N HN 0.464 nan 8.380 nan 0.000 0.423 37 N N 1.202 119.936 118.700 0.056 0.000 2.244 37 N HA -0.042 4.704 4.740 0.009 0.000 0.183 37 N C 1.627 177.194 175.510 0.095 0.000 1.016 37 N CA 0.984 54.076 53.050 0.071 0.000 0.866 37 N CB -0.267 38.277 38.487 0.094 0.000 0.980 37 N HN 0.236 nan 8.380 nan 0.000 0.430 38 A N 1.787 124.697 122.820 0.149 0.000 1.873 38 A HA -0.103 4.223 4.320 0.009 0.000 0.215 38 A C 2.055 179.682 177.584 0.072 0.000 1.186 38 A CA 1.162 53.311 52.037 0.186 0.000 0.616 38 A CB -0.421 18.815 19.000 0.394 0.000 0.823 38 A HN 0.208 nan 8.150 nan 0.000 0.442 39 N N 0.616 119.332 118.700 0.026 0.000 2.166 39 N HA -0.134 4.611 4.740 0.009 0.000 0.186 39 N C 1.903 177.391 175.510 -0.038 0.000 1.019 39 N CA 1.535 54.543 53.050 -0.070 0.000 0.856 39 N CB -0.582 37.868 38.487 -0.061 0.000 0.993 39 N HN 0.477 nan 8.380 nan 0.000 0.426 40 A N 1.108 123.925 122.820 -0.005 0.000 1.883 40 A HA -0.027 4.298 4.320 0.009 0.000 0.217 40 A C 2.363 179.947 177.584 -0.001 0.000 1.186 40 A CA 2.078 54.114 52.037 -0.002 0.000 0.624 40 A CB -0.847 18.158 19.000 0.007 0.000 0.822 40 A HN 0.329 nan 8.150 nan 0.000 0.444 41 A N -0.796 122.030 122.820 0.010 0.000 2.015 41 A HA 0.104 4.429 4.320 0.009 0.000 0.219 41 A C 1.979 179.559 177.584 -0.006 0.000 1.163 41 A CA 1.266 53.307 52.037 0.007 0.000 0.646 41 A CB -0.443 18.570 19.000 0.021 0.000 0.806 41 A HN 0.461 nan 8.150 nan 0.000 0.448 42 L N -0.813 120.398 121.223 -0.019 0.000 2.558 42 L HA 0.000 4.346 4.340 0.009 0.000 0.225 42 L C 2.213 179.074 176.870 -0.015 0.000 1.128 42 L CA 0.593 55.418 54.840 -0.024 0.000 0.868 42 L CB -0.203 41.801 42.059 -0.091 0.000 1.006 42 L HN 0.553 nan 8.230 nan 0.000 0.454 43 E N 0.737 120.926 120.200 -0.017 0.000 2.118 43 E HA -0.245 4.111 4.350 0.009 0.000 0.195 43 E C 1.804 178.408 176.600 0.006 0.000 0.992 43 E CA 1.648 58.042 56.400 -0.011 0.000 0.804 43 E CB 0.161 29.855 29.700 -0.010 0.000 0.741 43 E HN 0.474 nan 8.360 nan 0.000 0.458 44 S N -0.499 115.211 115.700 0.015 0.000 2.597 44 S HA 0.181 4.657 4.470 0.009 0.000 0.224 44 S C 0.500 175.133 174.600 0.056 0.000 0.955 44 S CA -0.398 57.819 58.200 0.028 0.000 0.933 44 S CB 0.146 63.359 63.200 0.022 0.000 0.788 44 S HN 0.164 nan 8.310 nan 0.000 0.488 45 L N 2.215 123.483 121.223 0.075 0.000 2.556 45 L HA 0.382 4.727 4.340 0.009 0.000 0.243 45 L C -1.773 175.183 176.870 0.143 0.000 1.331 45 L CA -1.845 53.093 54.840 0.164 0.000 0.927 45 L CB 1.422 43.613 42.059 0.220 0.000 1.219 45 L HN 0.015 nan 8.230 nan 0.000 0.490 46 P HA -0.204 nan 4.420 nan 0.000 0.215 46 P C 0.917 178.222 177.300 0.009 0.000 1.153 46 P CA 1.473 64.592 63.100 0.032 0.000 0.853 46 P CB 0.583 32.291 31.700 0.014 0.000 0.788 47 E N -0.830 119.352 120.200 -0.030 0.000 2.072 47 E HA -0.131 4.225 4.350 0.009 0.000 0.191 47 E C 2.036 178.521 176.600 -0.192 0.000 0.985 47 E CA 1.019 57.323 56.400 -0.160 0.000 0.801 47 E CB -0.519 28.997 29.700 -0.306 0.000 0.750 47 E HN 0.271 nan 8.360 nan 0.000 0.452 48 F N 0.778 120.734 119.950 0.011 0.000 2.325 48 F HA -0.024 4.508 4.527 0.009 0.000 0.299 48 F C 2.355 178.164 175.800 0.014 0.000 1.090 48 F CA 0.795 58.809 58.000 0.023 0.000 1.392 48 F CB -0.321 38.695 39.000 0.027 0.000 1.053 48 F HN -0.006 nan 8.300 nan 0.000 0.521 49 A N 0.152 123.054 122.820 0.136 0.000 2.015 49 A HA -0.155 4.171 4.320 0.009 0.000 0.219 49 A C 2.051 179.645 177.584 0.016 0.000 1.163 49 A CA 1.531 53.576 52.037 0.013 0.000 0.646 49 A CB -0.608 18.375 19.000 -0.030 0.000 0.806 49 A HN 0.321 nan 8.150 nan 0.000 0.448 50 N N 0.134 118.854 118.700 0.034 0.000 2.331 50 N HA 0.012 4.757 4.740 0.009 0.000 0.180 50 N C 0.484 176.043 175.510 0.081 0.000 1.019 50 N CA 0.392 53.466 53.050 0.040 0.000 0.881 50 N CB -0.330 38.164 38.487 0.012 0.000 0.972 50 N HN 0.460 nan 8.380 nan 0.000 0.435 51 L N 2.118 123.405 121.223 0.107 0.000 2.456 51 L HA 0.179 4.524 4.340 0.009 0.000 0.272 51 L C -2.018 174.983 176.870 0.218 0.000 1.189 51 L CA -1.469 53.455 54.840 0.139 0.000 0.846 51 L CB -0.226 41.923 42.059 0.150 0.000 1.111 51 L HN -0.195 nan 8.230 nan 0.000 0.475 52 P HA -0.030 nan 4.420 nan 0.000 0.271 52 P C 0.728 178.133 177.300 0.175 0.000 1.218 52 P CA -0.235 62.972 63.100 0.178 0.000 0.780 52 P CB 0.969 32.729 31.700 0.100 0.000 0.901 53 V N 2.472 122.439 119.914 0.088 0.000 2.380 53 V HA -0.292 3.834 4.120 0.009 0.000 0.251 53 V C 1.599 177.667 176.094 -0.044 0.000 1.063 53 V CA 2.195 64.452 62.300 -0.072 0.000 1.055 53 V CB -0.875 30.636 31.823 -0.519 0.000 0.657 53 V HN 0.509 nan 8.190 nan 0.000 0.455 54 E N -0.063 120.102 120.200 -0.058 0.000 2.153 54 E HA -0.219 4.137 4.350 0.009 0.000 0.194 54 E C 2.160 178.764 176.600 0.006 0.000 0.988 54 E CA 1.594 57.966 56.400 -0.046 0.000 0.811 54 E CB -0.192 29.493 29.700 -0.025 0.000 0.746 54 E HN 0.787 nan 8.360 nan 0.000 0.466 55 E N -0.321 119.907 120.200 0.047 0.000 2.190 55 E HA -0.067 4.288 4.350 0.009 0.000 0.191 55 E C 1.832 178.488 176.600 0.094 0.000 0.978 55 E CA 0.078 56.518 56.400 0.066 0.000 0.839 55 E CB 0.088 29.833 29.700 0.074 0.000 0.787 55 E HN 0.152 nan 8.360 nan 0.000 0.473 56 L N 1.918 123.220 121.223 0.132 0.000 2.012 56 L HA -0.164 4.181 4.340 0.009 0.000 0.210 56 L C 2.261 179.200 176.870 0.114 0.000 1.073 56 L CA 1.749 56.697 54.840 0.181 0.000 0.748 56 L CB -0.546 41.665 42.059 0.254 0.000 0.891 56 L HN 0.328 nan 8.230 nan 0.000 0.431 57 I N -2.630 117.975 120.570 0.058 0.000 3.010 57 I HA -0.126 4.049 4.170 0.009 0.000 0.271 57 I C 1.574 177.694 176.117 0.006 0.000 1.293 57 I CA 1.357 62.665 61.300 0.013 0.000 1.452 57 I CB -1.248 36.728 38.000 -0.041 0.000 1.082 57 I HN 0.478 nan 8.210 nan 0.000 0.484 58 T N -2.378 112.193 114.554 0.028 0.000 3.086 58 T HA 0.246 4.601 4.350 0.009 0.000 0.250 58 T C 0.912 175.642 174.700 0.050 0.000 1.074 58 T CA -0.222 61.893 62.100 0.025 0.000 0.988 58 T CB -0.107 68.778 68.868 0.027 0.000 0.988 58 T HN 0.493 nan 8.240 nan 0.000 0.530 59 K N 0.570 121.016 120.400 0.076 0.000 2.860 59 K HA 0.411 4.736 4.320 0.009 0.000 0.204 59 K C 0.833 177.480 176.600 0.078 0.000 1.127 59 K CA -0.145 56.209 56.287 0.111 0.000 1.050 59 K CB 0.456 33.077 32.500 0.202 0.000 0.745 59 K HN 0.203 nan 8.250 nan 0.000 0.459 60 L N 0.688 121.927 121.223 0.026 0.000 2.191 60 L HA -0.176 4.169 4.340 0.009 0.000 0.212 60 L C 1.276 178.131 176.870 -0.025 0.000 1.103 60 L CA 1.179 56.007 54.840 -0.020 0.000 0.769 60 L CB -0.171 41.881 42.059 -0.012 0.000 0.908 60 L HN 0.279 nan 8.230 nan 0.000 0.438 61 D N -0.324 120.081 120.400 0.009 0.000 2.347 61 D HA -0.107 4.538 4.640 0.009 0.000 0.215 61 D C 1.854 178.171 176.300 0.029 0.000 0.976 61 D CA 0.739 54.747 54.000 0.014 0.000 0.884 61 D CB 0.158 40.971 40.800 0.023 0.000 0.915 61 D HN 0.516 nan 8.370 nan 0.000 0.526 62 Q N -0.079 119.757 119.800 0.061 0.000 2.392 62 Q HA 0.161 4.507 4.340 0.009 0.000 0.203 62 Q C 0.629 176.684 176.000 0.091 0.000 0.917 62 Q CA 0.011 55.896 55.803 0.135 0.000 0.939 62 Q CB 0.946 29.846 28.738 0.271 0.000 1.063 62 Q HN 0.234 nan 8.270 nan 0.000 0.516 63 L N 1.673 122.817 121.223 -0.132 0.000 2.439 63 L HA 0.262 4.608 4.340 0.009 0.000 0.261 63 L C -2.049 174.741 176.870 -0.133 0.000 1.153 63 L CA -2.101 52.536 54.840 -0.338 0.000 0.808 63 L CB 0.127 41.927 42.059 -0.432 0.000 1.126 63 L HN -0.147 nan 8.230 nan 0.000 0.460 64 P HA 0.012 nan 4.420 nan 0.000 0.269 64 P C 0.094 177.368 177.300 -0.044 0.000 1.209 64 P CA -0.022 63.054 63.100 -0.040 0.000 0.776 64 P CB 0.836 32.522 31.700 -0.025 0.000 0.876 65 A N 3.638 126.446 122.820 -0.019 0.000 1.915 65 A HA -0.256 4.069 4.320 0.009 0.000 0.220 65 A C 1.648 179.222 177.584 -0.016 0.000 1.198 65 A CA 2.312 54.341 52.037 -0.014 0.000 0.647 65 A CB -1.342 17.657 19.000 -0.003 0.000 0.825 65 A HN 0.716 nan 8.150 nan 0.000 0.456 66 D N -1.678 118.714 120.400 -0.013 0.000 2.378 66 D HA -0.062 4.583 4.640 0.009 0.000 0.227 66 D C 1.084 177.374 176.300 -0.017 0.000 1.012 66 D CA 0.670 54.665 54.000 -0.009 0.000 0.905 66 D CB -0.041 40.757 40.800 -0.003 0.000 0.895 66 D HN 0.339 nan 8.370 nan 0.000 0.532 67 K N 0.351 120.728 120.400 -0.038 0.000 2.391 67 K HA 0.071 4.396 4.320 0.009 0.000 0.197 67 K C 1.845 178.410 176.600 -0.058 0.000 1.087 67 K CA -0.109 56.145 56.287 -0.055 0.000 1.012 67 K CB 0.553 32.991 32.500 -0.104 0.000 0.925 67 K HN 0.127 nan 8.250 nan 0.000 0.547 68 K N 1.270 121.637 120.400 -0.055 0.000 2.009 68 K HA -0.123 4.203 4.320 0.009 0.000 0.210 68 K C 1.678 178.273 176.600 -0.009 0.000 1.049 68 K CA 2.036 58.298 56.287 -0.043 0.000 0.929 68 K CB 0.032 32.513 32.500 -0.031 0.000 0.714 68 K HN -0.057 nan 8.250 nan 0.000 0.440 69 T N 0.648 115.206 114.554 0.007 0.000 2.674 69 T HA -0.139 4.216 4.350 0.009 0.000 0.265 69 T C 1.773 176.501 174.700 0.047 0.000 1.039 69 T CA 1.361 63.478 62.100 0.029 0.000 1.150 69 T CB -0.325 68.563 68.868 0.032 0.000 0.864 69 T HN 0.140 nan 8.240 nan 0.000 0.427 70 V N 1.066 121.005 119.914 0.042 0.000 2.407 70 V HA -0.078 4.048 4.120 0.009 0.000 0.248 70 V C 2.162 178.302 176.094 0.076 0.000 1.055 70 V CA 1.579 63.916 62.300 0.063 0.000 1.049 70 V CB -0.450 31.401 31.823 0.048 0.000 0.662 70 V HN 0.470 nan 8.190 nan 0.000 0.455 71 L N -0.448 120.805 121.223 0.050 0.000 2.209 71 L HA -0.007 4.338 4.340 0.009 0.000 0.207 71 L C 2.696 179.605 176.870 0.064 0.000 1.094 71 L CA 1.504 56.383 54.840 0.065 0.000 0.790 71 L CB -0.590 41.482 42.059 0.022 0.000 0.932 71 L HN 0.300 nan 8.230 nan 0.000 0.447 72 R N 0.591 121.116 120.500 0.042 0.000 2.083 72 R HA -0.179 4.167 4.340 0.009 0.000 0.237 72 R C 1.986 178.319 176.300 0.055 0.000 1.137 72 R CA 1.873 57.995 56.100 0.037 0.000 0.951 72 R CB -0.099 30.221 30.300 0.033 0.000 0.851 72 R HN 0.389 nan 8.270 nan 0.000 0.434 73 N N 0.489 119.242 118.700 0.088 0.000 2.135 73 N HA -0.105 4.640 4.740 0.009 0.000 0.186 73 N C 1.250 176.821 175.510 0.101 0.000 1.027 73 N CA 1.251 54.376 53.050 0.125 0.000 0.849 73 N CB -0.373 38.221 38.487 0.178 0.000 1.002 73 N HN 0.367 nan 8.380 nan 0.000 0.425 74 N N 0.779 119.565 118.700 0.144 0.000 2.336 74 N HA 0.069 4.814 4.740 0.009 0.000 0.177 74 N C 1.608 177.212 175.510 0.158 0.000 1.018 74 N CA 0.569 53.740 53.050 0.202 0.000 0.878 74 N CB 0.049 38.687 38.487 0.252 0.000 0.997 74 N HN 0.153 nan 8.380 nan 0.000 0.433 75 A N 0.996 123.900 122.820 0.140 0.000 1.929 75 A HA 0.093 4.419 4.320 0.009 0.000 0.216 75 A C 2.322 179.904 177.584 -0.003 0.000 1.176 75 A CA 1.647 53.761 52.037 0.128 0.000 0.628 75 A CB -1.021 18.072 19.000 0.155 0.000 0.816 75 A HN 0.314 nan 8.150 nan 0.000 0.444 76 G N -0.310 108.467 108.800 -0.037 0.000 2.418 76 G HA2 0.012 3.977 3.960 0.009 0.000 0.217 76 G HA3 0.012 3.977 3.960 0.009 0.000 0.217 76 G C 1.531 176.301 174.900 -0.216 0.000 1.158 76 G CA 1.238 46.266 45.100 -0.120 0.000 0.771 76 G HN 0.678 nan 8.290 nan 0.000 0.545 77 G N -0.140 108.484 108.800 -0.293 0.000 2.422 77 G HA2 -0.262 3.703 3.960 0.009 0.000 0.218 77 G HA3 -0.262 3.703 3.960 0.009 0.000 0.218 77 G C 1.643 176.359 174.900 -0.308 0.000 1.146 77 G CA 1.442 46.144 45.100 -0.664 0.000 0.769 77 G HN 0.553 nan 8.290 nan 0.000 0.547 78 H N 1.227 120.194 119.070 -0.172 0.000 2.326 78 H HA 0.214 4.776 4.556 0.009 0.000 0.301 78 H C 2.620 177.902 175.328 -0.076 0.000 1.081 78 H CA 1.643 57.702 56.048 0.018 0.000 1.334 78 H CB -0.456 29.317 29.762 0.017 0.000 1.385 78 H HN 0.249 nan 8.280 nan 0.000 0.504 79 A N 0.723 123.374 122.820 -0.281 0.000 1.898 79 A HA -0.174 4.151 4.320 0.009 0.000 0.216 79 A C 2.260 179.641 177.584 -0.338 0.000 1.181 79 A CA 1.537 53.363 52.037 -0.351 0.000 0.620 79 A CB -0.382 18.450 19.000 -0.279 0.000 0.819 79 A HN 0.535 nan 8.150 nan 0.000 0.442 80 N N -0.218 118.231 118.700 -0.419 0.000 2.084 80 N HA -0.149 4.596 4.740 0.009 0.000 0.190 80 N C 1.529 176.634 175.510 -0.675 0.000 1.030 80 N CA 1.882 54.520 53.050 -0.686 0.000 0.849 80 N CB -0.742 36.979 38.487 -1.277 0.000 1.012 80 N HN 0.702 nan 8.380 nan 0.000 0.423 81 H N 0.216 118.947 119.070 -0.565 0.000 2.423 81 H HA 0.133 4.695 4.556 0.009 0.000 0.297 81 H C 2.127 177.046 175.328 -0.682 0.000 1.075 81 H CA 1.206 56.821 56.048 -0.721 0.000 1.342 81 H CB -0.063 29.104 29.762 -0.993 0.000 1.395 81 H HN 0.122 nan 8.280 nan 0.000 0.530 82 S N 0.171 115.776 115.700 -0.160 0.000 2.368 82 S HA -0.115 4.361 4.470 0.009 0.000 0.225 82 S C 2.133 176.764 174.600 0.052 0.000 1.030 82 S CA 0.999 59.279 58.200 0.134 0.000 0.999 82 S CB -0.255 62.962 63.200 0.028 0.000 0.844 82 S HN 0.386 nan 8.310 nan 0.000 0.459 83 L N 0.119 121.310 121.223 -0.053 0.000 2.109 83 L HA -0.027 4.319 4.340 0.009 0.000 0.207 83 L C 2.158 179.087 176.870 0.099 0.000 1.086 83 L CA 1.311 56.161 54.840 0.017 0.000 0.760 83 L CB -0.295 41.753 42.059 -0.019 0.000 0.910 83 L HN 0.244 nan 8.230 nan 0.000 0.437 84 F N 0.209 120.048 119.950 -0.185 0.000 2.095 84 F HA -0.225 4.309 4.527 0.011 0.000 0.298 84 F C 1.899 177.753 175.800 0.090 0.000 1.104 84 F CA 1.614 59.545 58.000 -0.115 0.000 1.232 84 F CB -0.739 38.068 39.000 -0.322 0.000 0.987 84 F HN 0.143 nan 8.300 nan 0.000 0.475 85 W N 0.647 122.062 121.300 0.191 0.000 2.335 85 W HA -0.211 4.453 4.660 0.007 0.000 0.311 85 W C 2.391 178.953 176.519 0.071 0.000 1.213 85 W CA 0.996 58.402 57.345 0.102 0.000 1.274 85 W CB -0.540 28.980 29.460 0.099 0.000 1.148 85 W HN -0.132 nan 8.180 nan 0.000 0.498 86 K N -0.202 120.370 120.400 0.287 0.000 2.365 86 K HA -0.022 4.303 4.320 0.009 0.000 0.199 86 K C 1.976 178.659 176.600 0.139 0.000 1.045 86 K CA 0.993 57.388 56.287 0.180 0.000 0.962 86 K CB -0.463 32.121 32.500 0.140 0.000 0.759 86 K HN 0.182 nan 8.250 nan 0.000 0.469 87 G N 0.812 109.679 108.800 0.110 0.000 3.262 87 G HA2 0.147 4.112 3.960 0.009 0.000 0.228 87 G HA3 0.147 4.112 3.960 0.009 0.000 0.228 87 G C 0.016 174.887 174.900 -0.049 0.000 1.197 87 G CA -0.136 44.992 45.100 0.046 0.000 0.819 87 G HN 0.004 nan 8.290 nan 0.000 0.531 88 L N -0.061 121.159 121.223 -0.005 0.000 2.386 88 L HA 0.708 5.053 4.340 0.009 0.000 0.271 88 L C -0.346 176.483 176.870 -0.068 0.000 0.993 88 L CA -0.874 53.900 54.840 -0.110 0.000 0.819 88 L CB 2.586 44.573 42.059 -0.120 0.000 1.294 88 L HN -0.040 nan 8.230 nan 0.000 0.414 89 K N 2.536 122.818 120.400 -0.196 0.000 2.636 89 K HA 0.315 4.640 4.320 0.009 0.000 0.268 89 K C -1.691 174.806 176.600 -0.172 0.000 0.958 89 K CA -0.799 55.396 56.287 -0.154 0.000 0.875 89 K CB 2.009 34.489 32.500 -0.032 0.000 1.382 89 K HN 0.478 nan 8.250 nan 0.000 0.405 90 K N 0.414 120.736 120.400 -0.131 0.000 2.090 90 K HA 0.428 4.753 4.320 0.009 0.000 0.250 90 K C 0.626 177.201 176.600 -0.040 0.000 1.004 90 K CA 0.399 56.634 56.287 -0.086 0.000 0.919 90 K CB 1.066 33.551 32.500 -0.025 0.000 1.045 90 K HN 0.847 nan 8.250 nan 0.000 0.471 91 G N 0.680 109.467 108.800 -0.021 0.000 2.162 91 G HA2 -0.287 3.679 3.960 0.009 0.000 0.260 91 G HA3 -0.287 3.679 3.960 0.009 0.000 0.260 91 G C 0.249 175.162 174.900 0.021 0.000 0.976 91 G CA 0.729 45.832 45.100 0.005 0.000 0.655 91 G HN 0.723 nan 8.290 nan 0.000 0.533 92 T N -1.912 112.660 114.554 0.031 0.000 2.874 92 T HA 0.680 5.035 4.350 0.009 0.000 0.281 92 T C -0.071 174.717 174.700 0.146 0.000 0.994 92 T CA 0.371 62.525 62.100 0.090 0.000 1.015 92 T CB 2.331 71.267 68.868 0.113 0.000 1.028 92 T HN 0.421 nan 8.240 nan 0.000 0.523 93 T N 2.399 117.033 114.554 0.132 0.000 2.879 93 T HA 0.431 4.786 4.350 0.009 0.000 0.290 93 T C -0.616 174.037 174.700 -0.079 0.000 0.993 93 T CA -0.698 61.424 62.100 0.038 0.000 0.975 93 T CB 1.285 70.142 68.868 -0.018 0.000 0.981 93 T HN 0.751 nan 8.240 nan 0.000 0.439 94 L N 5.276 126.246 121.223 -0.421 0.000 2.462 94 L HA 0.410 4.756 4.340 0.009 0.000 0.272 94 L C 0.181 176.812 176.870 -0.398 0.000 1.166 94 L CA 0.913 55.293 54.840 -0.768 0.000 0.880 94 L CB -0.305 40.923 42.059 -1.386 0.000 1.142 94 L HN 0.858 nan 8.230 nan 0.000 0.473 95 Q N 3.619 123.250 119.800 -0.282 0.000 2.832 95 Q HA 0.660 5.005 4.340 0.009 0.000 0.322 95 Q C 0.250 176.174 176.000 -0.128 0.000 0.842 95 Q CA -0.697 55.000 55.803 -0.178 0.000 0.780 95 Q CB 0.256 28.931 28.738 -0.105 0.000 1.411 95 Q HN 0.980 nan 8.270 nan 0.000 0.490 96 G N 1.013 109.764 108.800 -0.081 0.000 2.582 96 G HA2 -0.347 3.619 3.960 0.009 0.000 0.288 96 G HA3 -0.347 3.619 3.960 0.009 0.000 0.288 96 G C 0.165 175.042 174.900 -0.038 0.000 1.247 96 G CA 0.741 45.818 45.100 -0.039 0.000 0.972 96 G HN 0.804 nan 8.290 nan 0.000 0.557 97 D N -0.239 120.179 120.400 0.030 0.000 2.178 97 D HA -0.051 4.594 4.640 0.009 0.000 0.201 97 D C 2.544 178.820 176.300 -0.040 0.000 0.980 97 D CA 1.417 55.472 54.000 0.092 0.000 0.842 97 D CB -0.102 40.852 40.800 0.257 0.000 0.948 97 D HN 0.257 nan 8.370 nan 0.000 0.472 98 L N 1.363 122.480 121.223 -0.176 0.000 2.093 98 L HA -0.094 4.252 4.340 0.009 0.000 0.208 98 L C 2.105 178.697 176.870 -0.464 0.000 1.085 98 L CA 1.676 56.180 54.840 -0.559 0.000 0.755 98 L CB -0.435 41.404 42.059 -0.367 0.000 0.904 98 L HN -0.179 nan 8.230 nan 0.000 0.435 99 K N -0.661 119.533 120.400 -0.342 0.000 2.026 99 K HA -0.142 4.183 4.320 0.009 0.000 0.208 99 K C 2.012 178.467 176.600 -0.243 0.000 1.048 99 K CA 1.363 57.444 56.287 -0.344 0.000 0.929 99 K CB -0.246 32.078 32.500 -0.292 0.000 0.713 99 K HN 0.410 nan 8.250 nan 0.000 0.439 100 A N 0.996 123.715 122.820 -0.168 0.000 1.902 100 A HA -0.102 4.223 4.320 0.009 0.000 0.217 100 A C 2.320 179.845 177.584 -0.097 0.000 1.181 100 A CA 1.871 53.847 52.037 -0.102 0.000 0.623 100 A CB -0.826 18.144 19.000 -0.051 0.000 0.818 100 A HN 0.495 nan 8.150 nan 0.000 0.443 101 A N -0.087 122.648 122.820 -0.141 0.000 1.902 101 A HA -0.081 4.244 4.320 0.009 0.000 0.217 101 A C 2.125 179.632 177.584 -0.129 0.000 1.181 101 A CA 1.516 53.480 52.037 -0.123 0.000 0.623 101 A CB -0.576 18.274 19.000 -0.251 0.000 0.818 101 A HN 0.503 nan 8.150 nan 0.000 0.443 102 I N -0.363 120.102 120.570 -0.176 0.000 2.226 102 I HA -0.254 3.921 4.170 0.009 0.000 0.245 102 I C 2.435 178.609 176.117 0.095 0.000 1.100 102 I CA 1.608 62.903 61.300 -0.009 0.000 1.374 102 I CB -0.481 37.356 38.000 -0.273 0.000 1.057 102 I HN 0.448 nan 8.210 nan 0.000 0.413 103 E N 0.365 120.553 120.200 -0.020 0.000 2.153 103 E HA -0.245 4.110 4.350 0.009 0.000 0.194 103 E C 2.238 178.845 176.600 0.011 0.000 0.988 103 E CA 0.761 57.165 56.400 0.007 0.000 0.811 103 E CB -0.160 29.515 29.700 -0.041 0.000 0.746 103 E HN 0.396 nan 8.360 nan 0.000 0.466 104 R N 0.943 121.430 120.500 -0.021 0.000 2.073 104 R HA -0.128 4.217 4.340 0.009 0.000 0.229 104 R C 1.136 177.398 176.300 -0.063 0.000 1.120 104 R CA 1.576 57.658 56.100 -0.031 0.000 0.967 104 R CB 0.179 30.461 30.300 -0.029 0.000 0.862 104 R HN 0.074 nan 8.270 nan 0.000 0.436 105 D N -0.944 119.374 120.400 -0.137 0.000 2.327 105 D HA -0.031 4.614 4.640 0.009 0.000 0.205 105 D C 0.880 176.923 176.300 -0.428 0.000 0.989 105 D CA 0.756 54.567 54.000 -0.315 0.000 0.873 105 D CB 0.235 40.745 40.800 -0.482 0.000 0.955 105 D HN 0.234 nan 8.370 nan 0.000 0.515 106 F N -0.528 119.452 119.950 0.050 0.000 2.706 106 F HA 0.312 4.846 4.527 0.010 0.000 0.308 106 F C 1.994 177.830 175.800 0.059 0.000 1.095 106 F CA 0.255 58.308 58.000 0.089 0.000 1.244 106 F CB 0.897 39.995 39.000 0.163 0.000 1.063 106 F HN 0.039 nan 8.300 nan 0.000 0.582 107 G N 0.389 109.285 108.800 0.160 0.000 2.358 107 G HA2 -0.206 3.759 3.960 0.009 0.000 0.224 107 G HA3 -0.206 3.759 3.960 0.009 0.000 0.224 107 G C 0.286 175.234 174.900 0.080 0.000 1.073 107 G CA 0.190 45.347 45.100 0.097 0.000 0.635 107 G HN 0.818 nan 8.290 nan 0.000 0.509 108 S N -2.126 113.644 115.700 0.116 0.000 2.611 108 S HA 0.556 5.031 4.470 0.009 0.000 0.270 108 S C 0.600 175.240 174.600 0.067 0.000 1.131 108 S CA 0.289 58.522 58.200 0.054 0.000 0.826 108 S CB 1.337 64.550 63.200 0.023 0.000 1.095 108 S HN 1.084 nan 8.310 nan 0.000 0.461 109 V N 1.352 121.256 119.914 -0.017 0.000 2.407 109 V HA -0.152 3.973 4.120 0.009 0.000 0.248 109 V C 2.169 178.254 176.094 -0.014 0.000 1.055 109 V CA 2.306 64.582 62.300 -0.041 0.000 1.049 109 V CB -0.872 30.851 31.823 -0.167 0.000 0.662 109 V HN 0.913 nan 8.190 nan 0.000 0.455 110 D N 0.262 120.634 120.400 -0.047 0.000 2.117 110 D HA -0.147 4.498 4.640 0.009 0.000 0.197 110 D C 2.004 178.282 176.300 -0.036 0.000 0.987 110 D CA 1.263 55.222 54.000 -0.067 0.000 0.829 110 D CB -0.235 40.534 40.800 -0.053 0.000 0.961 110 D HN 0.415 nan 8.370 nan 0.000 0.460 111 N N 0.616 119.333 118.700 0.029 0.000 2.166 111 N HA -0.148 4.597 4.740 0.009 0.000 0.186 111 N C 1.702 177.219 175.510 0.011 0.000 1.019 111 N CA 0.370 53.456 53.050 0.061 0.000 0.856 111 N CB -0.659 37.915 38.487 0.146 0.000 0.993 111 N HN 0.220 nan 8.380 nan 0.000 0.426 112 F N 2.363 122.209 119.950 -0.174 0.000 2.046 112 F HA -0.151 4.379 4.527 0.006 0.000 0.297 112 F C 2.001 177.663 175.800 -0.231 0.000 1.123 112 F CA 1.577 59.264 58.000 -0.520 0.000 1.199 112 F CB -0.349 38.286 39.000 -0.608 0.000 0.972 112 F HN -0.118 nan 8.300 nan 0.000 0.474 113 K N 0.354 120.385 120.400 -0.616 0.000 2.063 113 K HA -0.149 4.176 4.320 0.009 0.000 0.208 113 K C 2.337 178.869 176.600 -0.113 0.000 1.048 113 K CA 1.363 57.337 56.287 -0.522 0.000 0.928 113 K CB -0.682 31.470 32.500 -0.581 0.000 0.713 113 K HN 0.403 nan 8.250 nan 0.000 0.442 114 A N 1.454 124.214 122.820 -0.100 0.000 1.902 114 A HA -0.229 4.096 4.320 0.009 0.000 0.217 114 A C 2.065 179.640 177.584 -0.016 0.000 1.181 114 A CA 1.613 53.640 52.037 -0.016 0.000 0.623 114 A CB -0.396 18.598 19.000 -0.011 0.000 0.818 114 A HN 0.380 nan 8.150 nan 0.000 0.443 115 E N -1.586 118.580 120.200 -0.058 0.000 2.106 115 E HA -0.158 4.197 4.350 0.009 0.000 0.192 115 E C 1.738 178.326 176.600 -0.020 0.000 0.984 115 E CA 1.011 57.401 56.400 -0.016 0.000 0.806 115 E CB -0.199 29.517 29.700 0.028 0.000 0.750 115 E HN 0.601 nan 8.360 nan 0.000 0.458 116 F N 2.007 121.799 119.950 -0.263 0.000 2.146 116 F HA -0.123 4.410 4.527 0.011 0.000 0.298 116 F C 1.959 177.698 175.800 -0.103 0.000 1.096 116 F CA 1.629 59.515 58.000 -0.191 0.000 1.275 116 F CB 0.019 38.835 39.000 -0.307 0.000 1.008 116 F HN 0.008 nan 8.300 nan 0.000 0.480 117 E N 0.048 120.293 120.200 0.075 0.000 2.077 117 E HA -0.279 4.077 4.350 0.009 0.000 0.193 117 E C 2.176 178.700 176.600 -0.127 0.000 0.989 117 E CA 1.415 57.800 56.400 -0.025 0.000 0.800 117 E CB -0.293 29.474 29.700 0.110 0.000 0.746 117 E HN 0.392 nan 8.360 nan 0.000 0.452 118 K N 0.912 121.263 120.400 -0.081 0.000 2.057 118 K HA -0.136 4.190 4.320 0.009 0.000 0.207 118 K C 2.186 178.713 176.600 -0.120 0.000 1.049 118 K CA 1.161 57.401 56.287 -0.077 0.000 0.931 118 K CB -0.104 32.376 32.500 -0.033 0.000 0.714 118 K HN 0.079 nan 8.250 nan 0.000 0.440 119 A N 1.083 123.806 122.820 -0.162 0.000 1.902 119 A HA -0.107 4.218 4.320 0.009 0.000 0.217 119 A C 2.332 179.749 177.584 -0.278 0.000 1.181 119 A CA 1.900 53.826 52.037 -0.185 0.000 0.623 119 A CB -0.815 18.068 19.000 -0.194 0.000 0.818 119 A HN 0.496 nan 8.150 nan 0.000 0.443 120 A N -0.308 122.248 122.820 -0.441 0.000 1.902 120 A HA 0.189 4.514 4.320 0.009 0.000 0.217 120 A C 2.475 179.877 177.584 -0.304 0.000 1.181 120 A CA 2.078 53.829 52.037 -0.477 0.000 0.623 120 A CB -0.903 17.717 19.000 -0.633 0.000 0.818 120 A HN 1.026 nan 8.150 nan 0.000 0.443 121 A N 0.040 122.720 122.820 -0.233 0.000 1.930 121 A HA 0.017 4.342 4.320 0.009 0.000 0.215 121 A C 2.367 179.895 177.584 -0.094 0.000 1.176 121 A CA 1.895 53.836 52.037 -0.159 0.000 0.632 121 A CB -0.729 18.196 19.000 -0.124 0.000 0.819 121 A HN 0.942 nan 8.150 nan 0.000 0.445 122 S N -0.685 114.967 115.700 -0.079 0.000 2.562 122 S HA 0.044 4.519 4.470 0.009 0.000 0.221 122 S C 1.058 175.661 174.600 0.005 0.000 0.975 122 S CA 0.248 58.434 58.200 -0.025 0.000 0.918 122 S CB -0.328 62.856 63.200 -0.027 0.000 0.772 122 S HN 0.394 nan 8.310 nan 0.000 0.531 123 R N 2.007 122.480 120.500 -0.045 0.000 2.413 123 R HA 0.209 4.554 4.340 0.009 0.000 0.333 123 R C -0.942 175.357 176.300 -0.003 0.000 1.074 123 R CA -1.170 54.910 56.100 -0.035 0.000 0.982 123 R CB -1.668 28.567 30.300 -0.108 0.000 0.981 123 R HN 0.295 nan 8.270 nan 0.000 0.452 124 F N 5.474 125.365 119.950 -0.099 0.000 2.472 124 F HA 0.453 4.985 4.527 0.009 0.000 0.364 124 F C 1.205 176.924 175.800 -0.135 0.000 1.090 124 F CA 1.407 59.347 58.000 -0.101 0.000 1.188 124 F CB 0.428 39.382 39.000 -0.077 0.000 1.105 124 F HN 0.877 nan 8.300 nan 0.000 0.536 125 G N 3.419 111.769 108.800 -0.751 0.000 2.475 125 G HA2 -0.149 3.816 3.960 0.009 0.000 0.223 125 G HA3 -0.149 3.816 3.960 0.009 0.000 0.223 125 G C -0.827 173.745 174.900 -0.545 0.000 1.201 125 G CA -0.423 44.288 45.100 -0.648 0.000 0.962 125 G HN 0.790 nan 8.290 nan 0.000 0.586 126 S N 0.488 115.792 115.700 -0.660 0.000 2.578 126 S HA 0.836 5.312 4.470 0.009 0.000 0.283 126 S C 0.650 174.850 174.600 -0.666 0.000 1.195 126 S CA 0.782 58.362 58.200 -1.034 0.000 1.050 126 S CB 1.207 63.204 63.200 -2.005 0.000 1.012 126 S HN 2.237 nan 8.310 nan 0.000 0.511 127 G N 0.682 109.194 108.800 -0.479 0.000 2.323 127 G HA2 0.451 4.416 3.960 0.009 0.000 0.291 127 G HA3 0.451 4.416 3.960 0.009 0.000 0.291 127 G C -2.620 172.221 174.900 -0.098 0.000 1.278 127 G CA -0.878 44.218 45.100 -0.007 0.000 0.860 127 G HN 0.540 nan 8.290 nan 0.000 0.504 128 W N -0.352 120.864 121.300 -0.140 0.000 2.950 128 W HA 0.781 5.446 4.660 0.008 0.000 0.340 128 W C 0.071 176.240 176.519 -0.583 0.000 1.139 128 W CA -0.287 56.758 57.345 -0.501 0.000 1.188 128 W CB 2.469 31.432 29.460 -0.829 0.000 1.426 128 W HN 0.954 nan 8.180 nan 0.000 0.531 129 A N 1.588 124.064 122.820 -0.574 0.000 2.342 129 A HA 0.916 5.242 4.320 0.009 0.000 0.323 129 A C -1.931 175.423 177.584 -0.383 0.000 1.125 129 A CA -0.541 51.188 52.037 -0.513 0.000 0.785 129 A CB 0.542 19.007 19.000 -0.892 0.000 1.221 129 A HN 0.621 nan 8.150 nan 0.000 0.463 130 W N 0.829 122.249 121.300 0.200 0.000 2.962 130 W HA 0.604 5.270 4.660 0.009 0.000 0.341 130 W C -0.859 175.983 176.519 0.540 0.000 1.155 130 W CA -0.720 56.865 57.345 0.399 0.000 1.165 130 W CB 1.761 31.342 29.460 0.202 0.000 1.435 130 W HN 0.520 nan 8.180 nan 0.000 0.546 131 L N 4.029 125.711 121.223 0.765 0.000 2.294 131 L HA 0.778 5.124 4.340 0.009 0.000 0.283 131 L C -0.545 176.595 176.870 0.450 0.000 1.015 131 L CA -0.910 54.300 54.840 0.617 0.000 0.831 131 L CB 0.376 42.742 42.059 0.513 0.000 1.217 131 L HN 0.360 nan 8.230 nan 0.000 0.420 132 V N 2.964 123.111 119.914 0.389 0.000 3.103 132 V HA 0.704 4.829 4.120 0.009 0.000 0.318 132 V C -1.079 175.182 176.094 0.278 0.000 1.114 132 V CA -0.992 61.464 62.300 0.260 0.000 1.020 132 V CB 1.940 33.855 31.823 0.154 0.000 1.085 132 V HN 0.746 nan 8.190 nan 0.000 0.446 133 L N 2.063 123.452 121.223 0.277 0.000 2.316 133 L HA 0.596 4.941 4.340 0.009 0.000 0.280 133 L C -0.169 176.817 176.870 0.192 0.000 1.006 133 L CA -0.346 54.657 54.840 0.273 0.000 0.836 133 L CB 1.086 43.358 42.059 0.355 0.000 1.221 133 L HN 0.788 nan 8.230 nan 0.000 0.418 134 K N 4.978 125.461 120.400 0.137 0.000 2.296 134 K HA 0.577 4.903 4.320 0.009 0.000 0.257 134 K C 0.841 177.479 176.600 0.064 0.000 1.088 134 K CA 0.206 56.547 56.287 0.091 0.000 0.980 134 K CB 0.711 33.256 32.500 0.074 0.000 1.430 134 K HN 0.931 nan 8.250 nan 0.000 0.441 135 G N 3.075 111.905 108.800 0.049 0.000 3.274 135 G HA2 -0.334 3.632 3.960 0.009 0.000 0.313 135 G HA3 -0.334 3.632 3.960 0.009 0.000 0.313 135 G C 0.320 175.232 174.900 0.019 0.000 1.295 135 G CA 0.439 45.551 45.100 0.020 0.000 1.004 135 G HN 0.637 nan 8.290 nan 0.000 0.614 136 D N 1.289 121.704 120.400 0.024 0.000 2.479 136 D HA 0.261 4.906 4.640 0.009 0.000 0.218 136 D C 0.572 176.903 176.300 0.050 0.000 1.177 136 D CA 0.292 54.310 54.000 0.029 0.000 0.830 136 D CB 0.969 41.774 40.800 0.009 0.000 1.014 136 D HN 0.486 nan 8.370 nan 0.000 0.503 137 K N 1.173 121.605 120.400 0.053 0.000 2.443 137 K HA 0.396 4.721 4.320 0.009 0.000 0.252 137 K C -0.782 175.849 176.600 0.052 0.000 0.933 137 K CA -0.563 55.740 56.287 0.027 0.000 0.792 137 K CB 2.009 34.500 32.500 -0.015 0.000 1.185 137 K HN -0.137 nan 8.250 nan 0.000 0.425 138 L N 2.642 123.873 121.223 0.013 0.000 2.418 138 L HA 0.641 4.986 4.340 0.009 0.000 0.265 138 L C -0.020 176.865 176.870 0.025 0.000 1.143 138 L CA -0.332 54.557 54.840 0.083 0.000 0.809 138 L CB 1.439 43.560 42.059 0.103 0.000 1.124 138 L HN 0.848 nan 8.230 nan 0.000 0.456 139 A N 2.075 125.084 122.820 0.316 0.000 2.612 139 A HA 0.693 5.019 4.320 0.009 0.000 0.293 139 A C -1.443 176.502 177.584 0.601 0.000 1.075 139 A CA -0.475 51.818 52.037 0.427 0.000 0.680 139 A CB 1.637 20.776 19.000 0.232 0.000 1.279 139 A HN 0.289 nan 8.150 nan 0.000 0.411 140 V N 1.585 121.860 119.914 0.601 0.000 2.370 140 V HA 0.630 4.755 4.120 0.009 0.000 0.279 140 V C -0.013 176.286 176.094 0.342 0.000 1.029 140 V CA -0.063 62.540 62.300 0.506 0.000 0.870 140 V CB 0.958 33.038 31.823 0.429 0.000 0.984 140 V HN 1.410 nan 8.190 nan 0.000 0.451 141 V N 2.356 122.475 119.914 0.341 0.000 3.159 141 V HA 1.013 5.139 4.120 0.009 0.000 0.308 141 V C -0.437 175.849 176.094 0.320 0.000 1.190 141 V CA -0.615 61.845 62.300 0.267 0.000 1.037 141 V CB 2.253 34.213 31.823 0.228 0.000 1.060 141 V HN 0.875 nan 8.190 nan 0.000 0.437 142 S N 0.620 116.470 115.700 0.250 0.000 2.599 142 S HA 0.952 5.427 4.470 0.009 0.000 0.287 142 S C -0.370 174.400 174.600 0.282 0.000 1.105 142 S CA -0.039 58.314 58.200 0.255 0.000 0.899 142 S CB 1.935 65.174 63.200 0.065 0.000 1.100 142 S HN 2.016 nan 8.310 nan 0.000 0.482 143 T N -1.264 113.506 114.554 0.360 0.000 2.906 143 T HA 0.855 5.210 4.350 0.009 0.000 0.295 143 T C -0.163 174.684 174.700 0.245 0.000 1.075 143 T CA -0.784 61.496 62.100 0.301 0.000 1.005 143 T CB 1.263 70.361 68.868 0.383 0.000 1.136 143 T HN 1.315 nan 8.240 nan 0.000 0.498 144 A N 2.130 125.054 122.820 0.174 0.000 2.316 144 A HA 0.705 5.030 4.320 0.009 0.000 0.284 144 A C 0.926 178.626 177.584 0.194 0.000 1.115 144 A CA -0.536 51.569 52.037 0.114 0.000 0.812 144 A CB -0.452 18.582 19.000 0.055 0.000 1.064 144 A HN 1.036 nan 8.150 nan 0.000 0.489 145 N N 0.171 118.944 118.700 0.121 0.000 1.276 145 N HA -0.212 4.533 4.740 0.009 0.000 0.137 145 N C 0.228 176.241 175.510 0.837 0.000 0.642 145 N CA 1.828 55.082 53.050 0.340 0.000 0.986 145 N CB -0.646 37.990 38.487 0.249 0.000 1.277 145 N HN 0.749 nan 8.380 nan 0.000 0.495 146 Q N 2.107 122.259 119.800 0.587 0.000 2.188 146 Q HA 0.242 4.587 4.340 0.009 0.000 0.212 146 Q C -0.843 175.240 176.000 0.138 0.000 0.846 146 Q CA 0.117 56.130 55.803 0.351 0.000 0.989 146 Q CB -0.122 28.685 28.738 0.115 0.000 1.114 146 Q HN 0.409 nan 8.270 nan 0.000 0.488 147 D N 0.695 121.206 120.400 0.185 0.000 2.382 147 D HA 0.122 4.768 4.640 0.009 0.000 0.240 147 D C -0.133 176.179 176.300 0.019 0.000 1.146 147 D CA 0.338 54.386 54.000 0.080 0.000 0.897 147 D CB 1.138 41.995 40.800 0.095 0.000 1.197 147 D HN -0.116 nan 8.370 nan 0.000 0.432 148 S N 0.378 115.997 115.700 -0.134 0.000 2.542 148 S HA 0.418 4.893 4.470 0.009 0.000 0.293 148 S C -2.050 172.306 174.600 -0.406 0.000 1.089 148 S CA -1.666 56.298 58.200 -0.393 0.000 0.961 148 S CB 1.899 64.827 63.200 -0.454 0.000 1.062 148 S HN 0.109 nan 8.310 nan 0.000 0.483 149 P HA -0.070 nan 4.420 nan 0.000 0.221 149 P C 1.431 178.571 177.300 -0.267 0.000 1.145 149 P CA 0.879 63.742 63.100 -0.396 0.000 0.795 149 P CB -0.002 31.404 31.700 -0.490 0.000 0.775 150 L N -1.505 119.529 121.223 -0.315 0.000 2.353 150 L HA -0.055 4.291 4.340 0.009 0.000 0.220 150 L C 2.671 179.474 176.870 -0.112 0.000 1.133 150 L CA 1.084 55.816 54.840 -0.180 0.000 0.798 150 L CB -0.749 41.195 42.059 -0.192 0.000 0.922 150 L HN -0.044 nan 8.230 nan 0.000 0.445 151 M N -0.910 118.616 119.600 -0.123 0.000 2.492 151 M HA 0.139 4.625 4.480 0.009 0.000 0.262 151 M C 1.038 177.312 176.300 -0.043 0.000 1.090 151 M CA 0.653 55.913 55.300 -0.068 0.000 1.110 151 M CB -0.060 32.502 32.600 -0.063 0.000 1.407 151 M HN 0.322 nan 8.290 nan 0.000 0.470 152 G N 0.306 109.073 108.800 -0.054 0.000 2.663 152 G HA2 -0.151 3.814 3.960 0.009 0.000 0.686 152 G HA3 -0.151 3.814 3.960 0.009 0.000 0.686 152 G C 0.020 174.908 174.900 -0.019 0.000 1.288 152 G CA -0.611 44.472 45.100 -0.029 0.000 0.836 152 G HN 0.222 nan 8.290 nan 0.000 0.584 153 E N -0.045 120.152 120.200 -0.005 0.000 2.058 153 E HA -0.162 4.194 4.350 0.009 0.000 0.194 153 E C 3.022 179.627 176.600 0.008 0.000 0.997 153 E CA 2.034 58.437 56.400 0.005 0.000 0.801 153 E CB -0.595 29.112 29.700 0.011 0.000 0.746 153 E HN 1.063 nan 8.360 nan 0.000 0.450 154 A N 1.102 123.927 122.820 0.008 0.000 1.917 154 A HA -0.198 4.127 4.320 0.009 0.000 0.219 154 A C 2.297 179.888 177.584 0.011 0.000 1.182 154 A CA 1.576 53.619 52.037 0.010 0.000 0.633 154 A CB -0.561 18.445 19.000 0.010 0.000 0.819 154 A HN 0.195 nan 8.150 nan 0.000 0.448 155 I N -0.710 119.864 120.570 0.007 0.000 2.512 155 I HA -0.100 4.075 4.170 0.009 0.000 0.247 155 I C 2.649 178.775 176.117 0.014 0.000 1.094 155 I CA 1.367 62.672 61.300 0.009 0.000 1.427 155 I CB -0.197 37.806 38.000 0.004 0.000 1.149 155 I HN 0.466 nan 8.210 nan 0.000 0.438 156 S N 0.088 115.792 115.700 0.007 0.000 2.503 156 S HA 0.196 4.672 4.470 0.009 0.000 0.217 156 S C 1.700 176.318 174.600 0.031 0.000 0.999 156 S CA 0.518 58.729 58.200 0.018 0.000 0.914 156 S CB 0.595 63.788 63.200 -0.011 0.000 0.782 156 S HN 0.605 nan 8.310 nan 0.000 0.520 157 G N 0.550 109.364 108.800 0.023 0.000 2.179 157 G HA2 0.015 3.981 3.960 0.009 0.000 0.260 157 G HA3 0.015 3.981 3.960 0.009 0.000 0.260 157 G C 0.175 175.096 174.900 0.035 0.000 0.977 157 G CA 0.004 45.123 45.100 0.032 0.000 0.641 157 G HN 1.437 nan 8.290 nan 0.000 0.533 158 A N -1.165 121.667 122.820 0.019 0.000 2.564 158 A HA 1.096 5.421 4.320 0.009 0.000 0.288 158 A C 0.007 177.578 177.584 -0.023 0.000 1.164 158 A CA 0.567 52.613 52.037 0.014 0.000 0.712 158 A CB 1.530 20.546 19.000 0.027 0.000 1.303 158 A HN 2.096 nan 8.150 nan 0.000 0.418 159 S N -1.526 114.161 115.700 -0.023 0.000 2.611 159 S HA 0.895 5.370 4.470 0.009 0.000 0.268 159 S C -0.245 174.344 174.600 -0.018 0.000 1.156 159 S CA 0.183 58.362 58.200 -0.035 0.000 0.817 159 S CB 0.819 64.015 63.200 -0.005 0.000 1.122 159 S HN 2.897 nan 8.310 nan 0.000 0.466 160 G N 0.044 108.839 108.800 -0.009 0.000 2.459 160 G HA2 0.301 4.266 3.960 0.009 0.000 0.685 160 G HA3 0.301 4.266 3.960 0.009 0.000 0.685 160 G C -1.279 173.651 174.900 0.050 0.000 1.303 160 G CA -0.691 44.438 45.100 0.049 0.000 0.907 160 G HN 1.605 nan 8.290 nan 0.000 0.632 161 F N 3.804 123.744 119.950 -0.018 0.000 2.444 161 F HA 0.568 5.100 4.527 0.008 0.000 0.360 161 F C -1.378 174.431 175.800 0.015 0.000 1.106 161 F CA -2.363 55.624 58.000 -0.021 0.000 1.170 161 F CB 1.225 40.232 39.000 0.011 0.000 1.113 161 F HN 0.295 nan 8.300 nan 0.000 0.521 162 P HA -0.016 nan 4.420 nan 0.000 0.269 162 P C 0.668 177.736 177.300 -0.386 0.000 1.252 162 P CA 0.067 62.933 63.100 -0.391 0.000 0.780 162 P CB 0.907 32.316 31.700 -0.485 0.000 0.829 163 I N 2.971 123.549 120.570 0.012 0.000 2.277 163 I HA 0.052 4.227 4.170 0.009 0.000 0.243 163 I C 1.422 177.636 176.117 0.162 0.000 1.094 163 I CA 1.610 63.001 61.300 0.151 0.000 1.393 163 I CB -0.523 37.648 38.000 0.285 0.000 1.078 163 I HN 0.420 nan 8.210 nan 0.000 0.417 164 M N -0.113 119.635 119.600 0.247 0.000 2.682 164 M HA 0.564 5.049 4.480 0.009 0.000 0.272 164 M C -1.610 174.951 176.300 0.435 0.000 1.232 164 M CA -0.334 55.129 55.300 0.271 0.000 0.849 164 M CB 2.117 34.805 32.600 0.148 0.000 1.695 164 M HN 0.072 nan 8.290 nan 0.000 0.481 165 G N 1.798 110.838 108.800 0.399 0.000 2.673 165 G HA2 0.598 4.564 3.960 0.009 0.000 0.292 165 G HA3 0.598 4.564 3.960 0.009 0.000 0.292 165 G C -2.806 172.166 174.900 0.120 0.000 1.450 165 G CA -0.621 44.610 45.100 0.217 0.000 0.837 165 G HN 0.767 nan 8.290 nan 0.000 0.505 166 L N 0.952 122.033 121.223 -0.237 0.000 2.356 166 L HA 0.649 4.995 4.340 0.009 0.000 0.277 166 L C -0.898 175.420 176.870 -0.920 0.000 0.996 166 L CA -0.859 53.591 54.840 -0.651 0.000 0.822 166 L CB 1.917 43.367 42.059 -1.014 0.000 1.256 166 L HN 0.484 nan 8.230 nan 0.000 0.413 167 D N 3.299 122.816 120.400 -1.472 0.000 2.339 167 D HA 0.187 4.832 4.640 0.009 0.000 0.256 167 D C 0.576 176.341 176.300 -0.891 0.000 1.214 167 D CA 0.029 52.802 54.000 -2.046 0.000 0.877 167 D CB 1.202 40.604 40.800 -2.330 0.000 1.111 167 D HN 0.397 nan 8.370 nan 0.000 0.478 168 V N 1.589 121.080 119.914 -0.706 0.000 3.177 168 V HA 0.390 4.516 4.120 0.009 0.000 0.342 168 V C 0.185 176.182 176.094 -0.162 0.000 1.379 168 V CA -1.000 61.150 62.300 -0.249 0.000 1.191 168 V CB -1.157 30.511 31.823 -0.258 0.000 1.167 168 V HN 0.262 nan 8.190 nan 0.000 0.471 169 W N 1.475 122.362 121.300 -0.687 0.000 2.158 169 W HA 0.359 5.023 4.660 0.008 0.000 0.339 169 W C 1.583 177.568 176.519 -0.889 0.000 1.294 169 W CA -0.088 56.798 57.345 -0.766 0.000 1.231 169 W CB 0.453 29.230 29.460 -1.139 0.000 1.143 169 W HN 0.249 nan 8.180 nan 0.000 0.571 170 E N 0.343 120.168 120.200 -0.625 0.000 2.204 170 E HA -0.273 4.083 4.350 0.009 0.000 0.195 170 E C 1.929 178.038 176.600 -0.817 0.000 0.990 170 E CA 1.558 57.390 56.400 -0.947 0.000 0.821 170 E CB -0.258 29.095 29.700 -0.577 0.000 0.750 170 E HN 0.649 nan 8.360 nan 0.000 0.477 171 H N -0.631 118.162 119.070 -0.463 0.000 2.489 171 H HA 0.114 4.675 4.556 0.008 0.000 0.293 171 H C 1.775 176.754 175.328 -0.582 0.000 1.066 171 H CA 0.782 56.558 56.048 -0.454 0.000 1.305 171 H CB 0.005 29.437 29.762 -0.551 0.000 1.386 171 H HN 0.110 nan 8.280 nan 0.000 0.551 172 A N 0.842 123.326 122.820 -0.560 0.000 2.167 172 A HA -0.034 4.291 4.320 0.009 0.000 0.214 172 A C 1.172 178.437 177.584 -0.531 0.000 1.151 172 A CA 0.720 52.467 52.037 -0.483 0.000 0.735 172 A CB -0.529 18.222 19.000 -0.415 0.000 0.802 172 A HN 0.774 nan 8.150 nan 0.000 0.467 173 Y N -7.359 112.598 120.300 -0.571 0.000 2.795 173 Y HA 0.376 4.932 4.550 0.009 0.000 0.274 173 Y C 1.101 176.919 175.900 -0.136 0.000 1.035 173 Y CA -0.961 56.817 58.100 -0.537 0.000 1.252 173 Y CB -0.539 37.100 38.460 -1.368 0.000 1.399 173 Y HN -0.004 nan 8.280 nan 0.000 0.579 174 Y N 1.563 121.626 120.300 -0.394 0.000 2.200 174 Y HA -0.086 4.470 4.550 0.010 0.000 0.290 174 Y C 2.064 177.919 175.900 -0.075 0.000 1.137 174 Y CA 2.109 60.092 58.100 -0.195 0.000 1.163 174 Y CB -0.108 38.190 38.460 -0.270 0.000 0.988 174 Y HN 0.226 nan 8.280 nan 0.000 0.518 175 L N -0.107 121.112 121.223 -0.006 0.000 2.079 175 L HA -0.273 4.073 4.340 0.009 0.000 0.210 175 L C 2.427 179.212 176.870 -0.142 0.000 1.081 175 L CA 2.025 56.840 54.840 -0.042 0.000 0.752 175 L CB -0.413 41.635 42.059 -0.018 0.000 0.896 175 L HN 0.162 nan 8.230 nan 0.000 0.433 176 K N -0.534 119.737 120.400 -0.215 0.000 2.244 176 K HA 0.007 4.333 4.320 0.009 0.000 0.200 176 K C 1.676 177.906 176.600 -0.616 0.000 1.052 176 K CA 0.593 56.601 56.287 -0.466 0.000 0.980 176 K CB 0.222 32.302 32.500 -0.699 0.000 0.838 176 K HN 0.098 nan 8.250 nan 0.000 0.481 177 F N 1.277 121.167 119.950 -0.099 0.000 2.720 177 F HA 0.219 4.749 4.527 0.006 0.000 0.301 177 F C 0.639 176.297 175.800 -0.237 0.000 1.103 177 F CA -0.523 57.417 58.000 -0.099 0.000 1.291 177 F CB 0.238 39.223 39.000 -0.026 0.000 1.086 177 F HN -0.030 nan 8.300 nan 0.000 0.592 178 Q N 0.810 120.367 119.800 -0.404 0.000 1.669 178 Q HA -0.354 3.991 4.340 0.009 0.000 0.383 178 Q C 1.558 177.203 176.000 -0.592 0.000 0.879 178 Q CA 1.903 57.004 55.803 -1.170 0.000 0.787 178 Q CB -1.281 27.068 28.738 -0.648 0.000 3.896 178 Q HN 0.434 nan 8.270 nan 0.000 0.687 179 N N 0.915 119.479 118.700 -0.226 0.000 2.453 179 N HA -0.147 4.598 4.740 0.009 0.000 0.183 179 N C -0.051 175.498 175.510 0.066 0.000 1.041 179 N CA 1.163 54.275 53.050 0.102 0.000 0.900 179 N CB -0.165 38.387 38.487 0.109 0.000 0.961 179 N HN 0.370 nan 8.380 nan 0.000 0.443 180 R N 1.583 122.097 120.500 0.023 0.000 4.559 180 R HA 0.120 4.466 4.340 0.009 0.000 0.177 180 R C 1.395 177.619 176.300 -0.127 0.000 1.875 180 R CA -0.192 55.908 56.100 -0.000 0.000 1.509 180 R CB -0.080 30.259 30.300 0.065 0.000 1.395 180 R HN 0.296 nan 8.270 nan 0.000 0.830 181 R N 1.640 121.980 120.500 -0.266 0.000 2.105 181 R HA -0.107 4.238 4.340 0.009 0.000 0.239 181 R C -0.874 175.185 176.300 -0.401 0.000 1.135 181 R CA 1.290 57.024 56.100 -0.610 0.000 0.967 181 R CB -0.506 29.448 30.300 -0.575 0.000 0.861 181 R HN 0.242 nan 8.270 nan 0.000 0.442 182 P HA -0.121 nan 4.420 nan 0.000 0.218 182 P C 0.251 177.449 177.300 -0.169 0.000 1.148 182 P CA 1.323 64.318 63.100 -0.174 0.000 0.822 182 P CB -0.012 31.634 31.700 -0.091 0.000 0.784 183 D N -2.072 118.240 120.400 -0.147 0.000 2.183 183 D HA -0.157 4.488 4.640 0.009 0.000 0.203 183 D C 1.796 177.882 176.300 -0.357 0.000 0.969 183 D CA 0.961 54.906 54.000 -0.092 0.000 0.842 183 D CB -0.763 40.110 40.800 0.122 0.000 0.957 183 D HN 0.217 nan 8.370 nan 0.000 0.484 184 Y N 1.727 121.476 120.300 -0.919 0.000 2.200 184 Y HA -0.101 4.455 4.550 0.010 0.000 0.290 184 Y C 2.083 177.643 175.900 -0.566 0.000 1.137 184 Y CA 1.007 58.325 58.100 -1.304 0.000 1.163 184 Y CB -0.469 37.187 38.460 -1.339 0.000 0.988 184 Y HN -0.129 nan 8.280 nan 0.000 0.518 185 I N 0.067 120.270 120.570 -0.611 0.000 2.315 185 I HA -0.282 3.893 4.170 0.009 0.000 0.248 185 I C 2.251 178.104 176.117 -0.441 0.000 1.117 185 I CA 1.092 62.045 61.300 -0.579 0.000 1.404 185 I CB -0.363 37.382 38.000 -0.424 0.000 1.071 185 I HN 0.091 nan 8.210 nan 0.000 0.419 186 K N 0.669 120.927 120.400 -0.236 0.000 2.026 186 K HA -0.144 4.181 4.320 0.009 0.000 0.208 186 K C 1.946 178.535 176.600 -0.018 0.000 1.048 186 K CA 1.211 57.477 56.287 -0.035 0.000 0.929 186 K CB -0.434 32.102 32.500 0.060 0.000 0.713 186 K HN 0.273 nan 8.250 nan 0.000 0.439 187 E N 0.325 120.518 120.200 -0.012 0.000 2.153 187 E HA -0.160 4.196 4.350 0.009 0.000 0.194 187 E C 1.795 178.374 176.600 -0.035 0.000 0.988 187 E CA 0.513 56.976 56.400 0.106 0.000 0.811 187 E CB -0.360 29.569 29.700 0.381 0.000 0.746 187 E HN 0.217 nan 8.360 nan 0.000 0.466 188 F N 0.171 119.947 119.950 -0.290 0.000 2.154 188 F HA -0.214 4.322 4.527 0.015 0.000 0.301 188 F C 1.811 177.371 175.800 -0.400 0.000 1.087 188 F CA 1.325 59.069 58.000 -0.428 0.000 1.274 188 F CB -0.652 37.996 39.000 -0.587 0.000 1.009 188 F HN 0.053 nan 8.300 nan 0.000 0.485 189 W N 0.432 121.561 121.300 -0.285 0.000 2.392 189 W HA -0.197 4.467 4.660 0.006 0.000 0.279 189 W C 2.001 178.294 176.519 -0.376 0.000 1.225 189 W CA 0.523 57.671 57.345 -0.328 0.000 1.233 189 W CB -0.409 28.988 29.460 -0.104 0.000 1.122 189 W HN -0.038 nan 8.180 nan 0.000 0.561 190 N N 0.035 118.589 118.700 -0.242 0.000 2.463 190 N HA -0.067 4.678 4.740 0.009 0.000 0.181 190 N C 1.390 176.564 175.510 -0.559 0.000 1.078 190 N CA 1.523 54.291 53.050 -0.471 0.000 0.902 190 N CB 0.205 38.108 38.487 -0.973 0.000 0.970 190 N HN 0.222 nan 8.380 nan 0.000 0.451 191 V N -3.045 116.498 119.914 -0.619 0.000 3.432 191 V HA 0.288 4.413 4.120 0.009 0.000 0.298 191 V C 0.687 176.392 176.094 -0.648 0.000 1.464 191 V CA -0.408 61.530 62.300 -0.604 0.000 1.046 191 V CB 0.061 31.434 31.823 -0.750 0.000 0.887 191 V HN -0.154 nan 8.190 nan 0.000 0.441 192 V N 3.382 122.750 119.914 -0.910 0.000 2.529 192 V HA 0.284 4.410 4.120 0.009 0.000 0.292 192 V C 0.492 176.108 176.094 -0.796 0.000 1.028 192 V CA 0.241 61.907 62.300 -1.056 0.000 1.074 192 V CB 0.698 31.570 31.823 -1.586 0.000 0.958 192 V HN 0.656 nan 8.190 nan 0.000 0.481 193 N N 6.591 124.992 118.700 -0.499 0.000 2.466 193 N HA 0.085 4.830 4.740 0.009 0.000 0.263 193 N C 0.530 175.908 175.510 -0.221 0.000 1.178 193 N CA 0.159 53.050 53.050 -0.266 0.000 0.983 193 N CB 0.075 38.504 38.487 -0.098 0.000 1.331 193 N HN 0.853 nan 8.380 nan 0.000 0.500 194 W N 1.549 122.816 121.300 -0.055 0.000 2.465 194 W HA -0.053 4.607 4.660 0.001 0.000 0.268 194 W C 1.395 177.908 176.519 -0.011 0.000 1.242 194 W CA -0.238 57.081 57.345 -0.044 0.000 1.248 194 W CB 0.412 29.829 29.460 -0.072 0.000 1.118 194 W HN 0.424 nan 8.180 nan 0.000 0.587 195 D N 0.087 120.600 120.400 0.189 0.000 2.149 195 D HA -0.179 4.467 4.640 0.009 0.000 0.201 195 D C 1.807 178.186 176.300 0.132 0.000 0.972 195 D CA 1.409 55.493 54.000 0.140 0.000 0.835 195 D CB -0.432 40.426 40.800 0.097 0.000 0.966 195 D HN 0.171 nan 8.370 nan 0.000 0.476 196 E N 1.095 121.361 120.200 0.110 0.000 2.072 196 E HA -0.027 4.328 4.350 0.009 0.000 0.190 196 E C 1.913 178.604 176.600 0.152 0.000 0.982 196 E CA 1.195 57.663 56.400 0.113 0.000 0.803 196 E CB -0.267 29.485 29.700 0.087 0.000 0.755 196 E HN 0.129 nan 8.360 nan 0.000 0.453 197 A N 0.803 123.719 122.820 0.160 0.000 1.902 197 A HA -0.051 4.274 4.320 0.009 0.000 0.217 197 A C 2.431 180.179 177.584 0.273 0.000 1.181 197 A CA 2.033 54.202 52.037 0.220 0.000 0.623 197 A CB -1.000 18.155 19.000 0.258 0.000 0.818 197 A HN 0.370 nan 8.150 nan 0.000 0.443 198 A N -0.155 122.814 122.820 0.248 0.000 1.933 198 A HA 0.166 4.492 4.320 0.009 0.000 0.218 198 A C 2.495 180.226 177.584 0.246 0.000 1.175 198 A CA 2.049 54.228 52.037 0.238 0.000 0.628 198 A CB -0.973 18.129 19.000 0.169 0.000 0.814 198 A HN 1.035 nan 8.150 nan 0.000 0.444 199 A N -0.091 122.845 122.820 0.194 0.000 1.902 199 A HA -0.166 4.159 4.320 0.009 0.000 0.217 199 A C 2.248 179.943 177.584 0.186 0.000 1.181 199 A CA 1.568 53.701 52.037 0.160 0.000 0.623 199 A CB -0.450 18.628 19.000 0.130 0.000 0.818 199 A HN 0.553 nan 8.150 nan 0.000 0.443 200 R N -2.158 118.491 120.500 0.250 0.000 2.092 200 R HA -0.053 4.292 4.340 0.009 0.000 0.231 200 R C 1.959 178.471 176.300 0.353 0.000 1.119 200 R CA 1.398 57.702 56.100 0.340 0.000 0.970 200 R CB -0.421 30.127 30.300 0.413 0.000 0.864 200 R HN 0.568 nan 8.270 nan 0.000 0.440 201 F N 1.428 121.494 119.950 0.193 0.000 2.146 201 F HA -0.071 4.462 4.527 0.010 0.000 0.298 201 F C 2.230 178.073 175.800 0.071 0.000 1.096 201 F CA 1.156 59.242 58.000 0.143 0.000 1.275 201 F CB -0.330 38.742 39.000 0.121 0.000 1.008 201 F HN -0.035 nan 8.300 nan 0.000 0.480 202 A N 0.176 123.031 122.820 0.059 0.000 1.933 202 A HA -0.022 4.304 4.320 0.009 0.000 0.218 202 A C 2.373 179.884 177.584 -0.121 0.000 1.175 202 A CA 1.605 53.607 52.037 -0.059 0.000 0.628 202 A CB -1.453 17.572 19.000 0.042 0.000 0.814 202 A HN 0.449 nan 8.150 nan 0.000 0.444 203 A N -1.144 121.632 122.820 -0.073 0.000 1.968 203 A HA -0.037 4.289 4.320 0.009 0.000 0.217 203 A C 2.030 179.483 177.584 -0.219 0.000 1.169 203 A CA 1.573 53.544 52.037 -0.110 0.000 0.638 203 A CB -0.110 18.855 19.000 -0.057 0.000 0.812 203 A HN 0.302 nan 8.150 nan 0.000 0.446 204 K N 0.052 120.280 120.400 -0.287 0.000 2.370 204 K HA 0.074 4.399 4.320 0.009 0.000 0.194 204 K C 0.793 177.185 176.600 -0.348 0.000 1.070 204 K CA 0.436 56.501 56.287 -0.371 0.000 0.998 204 K CB 0.069 32.254 32.500 -0.525 0.000 0.911 204 K HN 0.788 nan 8.250 nan 0.000 0.533 205 K N 0.000 120.087 120.400 -0.522 0.000 2.780 205 K HA 0.000 4.325 4.320 0.009 0.000 0.191 205 K CA 0.000 55.931 56.287 -0.594 0.000 0.838 205 K CB 0.000 31.849 32.500 -1.086 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543