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 1vew_1_C 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 0.000 174.539 174.600 -0.102 0.000 1.055 1 S CA 0.000 58.091 58.200 -0.182 0.000 1.107 1 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 2 Y N 1.985 122.282 120.300 -0.004 0.000 2.298 2 Y HA 0.621 5.171 4.550 0.000 0.000 0.329 2 Y C 1.425 177.286 175.900 -0.065 0.000 1.293 2 Y CA -0.598 57.490 58.100 -0.019 0.000 1.388 2 Y CB 0.725 39.091 38.460 -0.156 0.000 1.309 2 Y HN 0.694 nan 8.280 nan 0.000 0.544 3 T N -0.785 113.859 114.554 0.151 0.000 2.916 3 T HA 0.545 4.895 4.350 0.000 0.000 0.292 3 T C -1.152 173.555 174.700 0.012 0.000 1.055 3 T CA -1.028 61.101 62.100 0.049 0.000 1.009 3 T CB 1.518 70.424 68.868 0.064 0.000 1.118 3 T HN 0.449 nan 8.240 nan 0.000 0.497 4 L N 3.521 124.710 121.223 -0.056 0.000 2.361 4 L HA 0.474 4.814 4.340 0.000 0.000 0.278 4 L C -2.149 174.735 176.870 0.022 0.000 1.113 4 L CA -1.520 53.246 54.840 -0.125 0.000 0.849 4 L CB 0.053 41.976 42.059 -0.226 0.000 1.155 4 L HN 0.529 nan 8.230 nan 0.000 0.452 5 P HA 0.230 nan 4.420 nan 0.000 0.275 5 P C -1.132 176.282 177.300 0.190 0.000 1.228 5 P CA -0.460 62.750 63.100 0.183 0.000 0.786 5 P CB 0.923 32.791 31.700 0.281 0.000 0.927 6 S N 2.013 117.755 115.700 0.071 0.000 2.586 6 S HA 0.355 4.825 4.470 0.000 0.000 0.274 6 S C 0.276 174.745 174.600 -0.219 0.000 1.281 6 S CA -0.811 57.373 58.200 -0.028 0.000 1.035 6 S CB 0.290 63.462 63.200 -0.046 0.000 0.962 6 S HN 0.227 nan 8.310 nan 0.000 0.512 7 L N 2.622 123.529 121.223 -0.526 0.000 2.439 7 L HA 0.344 4.684 4.340 0.000 0.000 0.269 7 L C -1.303 175.182 176.870 -0.642 0.000 1.179 7 L CA -1.530 52.842 54.840 -0.782 0.000 0.828 7 L CB -0.210 41.155 42.059 -1.157 0.000 1.106 7 L HN 0.599 nan 8.230 nan 0.000 0.467 8 P HA 0.113 nan 4.420 nan 0.000 0.256 8 P C -1.475 175.631 177.300 -0.323 0.000 1.384 8 P CA 0.298 63.148 63.100 -0.415 0.000 0.879 8 P CB -0.065 31.518 31.700 -0.195 0.000 1.403 9 Y N -3.535 116.673 120.300 -0.153 0.000 2.779 9 Y HA 0.677 5.227 4.550 0.000 0.000 0.340 9 Y C -0.612 175.153 175.900 -0.225 0.000 1.252 9 Y CA -2.317 55.701 58.100 -0.137 0.000 1.072 9 Y CB -0.081 38.323 38.460 -0.093 0.000 1.343 9 Y HN -0.092 nan 8.280 nan 0.000 0.450 10 A N -0.001 122.857 122.820 0.062 0.000 2.313 10 A HA 0.397 4.717 4.320 0.000 0.000 0.261 10 A C -0.174 177.423 177.584 0.022 0.000 1.090 10 A CA -0.338 51.668 52.037 -0.051 0.000 0.807 10 A CB -0.227 18.789 19.000 0.026 0.000 1.055 10 A HN 0.815 nan 8.150 nan 0.000 0.492 11 Y N 0.206 120.562 120.300 0.093 0.000 2.333 11 Y HA -0.146 4.404 4.550 0.000 0.000 0.290 11 Y C 1.774 177.747 175.900 0.122 0.000 1.144 11 Y CA 1.930 60.093 58.100 0.106 0.000 1.228 11 Y CB -0.067 38.432 38.460 0.065 0.000 0.985 11 Y HN 0.747 nan 8.280 nan 0.000 0.542 12 D N -1.136 119.397 120.400 0.222 0.000 2.342 12 D HA 0.145 4.785 4.640 0.000 0.000 0.221 12 D C 1.627 177.982 176.300 0.091 0.000 1.101 12 D CA 0.612 54.700 54.000 0.148 0.000 0.837 12 D CB -0.333 40.533 40.800 0.110 0.000 0.938 12 D HN 0.200 nan 8.370 nan 0.000 0.508 13 A N 0.413 123.281 122.820 0.080 0.000 2.119 13 A HA 0.074 4.394 4.320 0.000 0.000 0.217 13 A C 1.978 179.516 177.584 -0.076 0.000 1.153 13 A CA 0.423 52.458 52.037 -0.003 0.000 0.692 13 A CB -0.437 18.562 19.000 -0.002 0.000 0.799 13 A HN 0.335 nan 8.150 nan 0.000 0.458 14 L N -0.012 121.185 121.223 -0.044 0.000 2.700 14 L HA 0.145 4.485 4.340 0.000 0.000 0.234 14 L C -0.017 176.887 176.870 0.056 0.000 1.156 14 L CA -0.322 54.495 54.840 -0.039 0.000 0.946 14 L CB -0.082 41.941 42.059 -0.059 0.000 1.216 14 L HN 0.234 nan 8.230 nan 0.000 0.493 15 E N 2.157 122.372 120.200 0.026 0.000 2.366 15 E HA 0.107 4.457 4.350 0.000 0.000 0.266 15 E C -1.703 174.781 176.600 -0.192 0.000 1.051 15 E CA -1.426 54.955 56.400 -0.032 0.000 0.884 15 E CB 0.992 30.691 29.700 -0.001 0.000 1.006 15 E HN -0.035 nan 8.360 nan 0.000 0.417 16 P HA 0.104 nan 4.420 nan 0.000 0.254 16 P C 0.363 177.539 177.300 -0.207 0.000 1.494 16 P CA 0.248 63.204 63.100 -0.240 0.000 0.961 16 P CB 0.226 31.802 31.700 -0.207 0.000 1.493 17 H N -0.435 118.716 119.070 0.136 0.000 2.287 17 H HA 0.134 4.690 4.556 0.000 0.000 0.309 17 H C 0.326 175.991 175.328 0.561 0.000 1.059 17 H CA 0.726 56.919 56.048 0.243 0.000 1.357 17 H CB -0.461 29.327 29.762 0.043 0.000 1.409 17 H HN 0.104 nan 8.280 nan 0.000 0.515 18 F N 3.252 123.403 119.950 0.334 0.000 2.420 18 F HA 0.158 4.686 4.527 0.000 0.000 0.342 18 F C 0.535 176.480 175.800 0.241 0.000 1.113 18 F CA -2.092 56.127 58.000 0.364 0.000 1.059 18 F CB 0.847 40.068 39.000 0.367 0.000 1.128 18 F HN 0.129 nan 8.300 nan 0.000 0.475 19 D N 2.744 123.362 120.400 0.364 0.000 2.372 19 D HA 0.035 4.675 4.640 0.000 0.000 0.243 19 D C 0.861 177.295 176.300 0.223 0.000 1.121 19 D CA -0.328 53.797 54.000 0.209 0.000 0.898 19 D CB 1.417 42.281 40.800 0.105 0.000 1.202 19 D HN 0.619 nan 8.370 nan 0.000 0.428 20 K N 1.283 121.784 120.400 0.169 0.000 2.063 20 K HA -0.285 4.035 4.320 0.000 0.000 0.208 20 K C 1.935 178.612 176.600 0.128 0.000 1.048 20 K CA 1.356 57.746 56.287 0.172 0.000 0.928 20 K CB -0.024 32.552 32.500 0.127 0.000 0.713 20 K HN 0.576 nan 8.250 nan 0.000 0.442 21 Q N -0.156 119.694 119.800 0.085 0.000 2.084 21 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 21 Q C 1.630 177.675 176.000 0.075 0.000 0.978 21 Q CA 2.109 57.939 55.803 0.046 0.000 0.844 21 Q CB 0.005 28.762 28.738 0.032 0.000 0.898 21 Q HN 0.341 nan 8.270 nan 0.000 0.426 22 T N 0.847 115.480 114.554 0.132 0.000 2.777 22 T HA -0.101 4.249 4.350 0.000 0.000 0.266 22 T C 1.787 176.667 174.700 0.301 0.000 1.040 22 T CA 1.184 63.394 62.100 0.185 0.000 1.141 22 T CB -0.049 68.923 68.868 0.174 0.000 0.868 22 T HN 0.264 nan 8.240 nan 0.000 0.444 23 M N 1.124 120.926 119.600 0.337 0.000 2.108 23 M HA -0.070 4.410 4.480 0.000 0.000 0.261 23 M C 2.273 178.746 176.300 0.288 0.000 1.066 23 M CA 1.464 57.024 55.300 0.433 0.000 1.107 23 M CB -1.034 31.855 32.600 0.482 0.000 1.356 23 M HN 0.374 nan 8.290 nan 0.000 0.406 24 E N 0.483 120.663 120.200 -0.033 0.000 2.047 24 E HA -0.125 4.225 4.350 0.000 0.000 0.191 24 E C 2.058 178.589 176.600 -0.114 0.000 0.987 24 E CA 0.914 57.023 56.400 -0.485 0.000 0.799 24 E CB 0.072 29.392 29.700 -0.633 0.000 0.752 24 E HN 0.457 nan 8.360 nan 0.000 0.449 25 I N 0.049 120.635 120.570 0.027 0.000 2.252 25 I HA -0.250 3.920 4.170 0.000 0.000 0.245 25 I C 2.527 178.800 176.117 0.260 0.000 1.102 25 I CA 1.217 62.566 61.300 0.082 0.000 1.385 25 I CB -0.473 37.581 38.000 0.089 0.000 1.064 25 I HN 0.300 nan 8.210 nan 0.000 0.414 26 H N -0.274 118.974 119.070 0.297 0.000 2.353 26 H HA -0.245 4.311 4.556 0.000 0.000 0.300 26 H C 2.425 178.088 175.328 0.559 0.000 1.090 26 H CA 1.772 58.102 56.048 0.470 0.000 1.327 26 H CB 0.140 30.284 29.762 0.638 0.000 1.383 26 H HN 0.388 nan 8.280 nan 0.000 0.508 27 H N -0.495 118.785 119.070 0.350 0.000 2.294 27 H HA -0.092 4.464 4.556 0.000 0.000 0.306 27 H C 2.301 177.719 175.328 0.151 0.000 1.065 27 H CA 1.796 57.954 56.048 0.182 0.000 1.343 27 H CB 0.073 29.768 29.762 -0.113 0.000 1.396 27 H HN 0.475 nan 8.280 nan 0.000 0.506 28 T N -1.316 113.219 114.554 -0.032 0.000 3.055 28 T HA 0.020 4.370 4.350 0.000 0.000 0.265 28 T C 1.554 176.170 174.700 -0.139 0.000 1.111 28 T CA 0.445 62.446 62.100 -0.165 0.000 1.118 28 T CB 0.234 69.035 68.868 -0.112 0.000 0.909 28 T HN 0.160 nan 8.240 nan 0.000 0.501 29 K N 0.183 120.520 120.400 -0.105 0.000 2.267 29 K HA 0.226 4.547 4.320 0.000 0.000 0.213 29 K C 2.343 178.766 176.600 -0.295 0.000 1.060 29 K CA 0.608 56.762 56.287 -0.222 0.000 0.935 29 K CB -0.663 31.654 32.500 -0.305 0.000 1.096 29 K HN 0.379 nan 8.250 nan 0.000 0.468 30 H N 0.653 119.622 119.070 -0.168 0.000 2.293 30 H HA -0.097 4.460 4.556 0.000 0.000 0.300 30 H C 2.209 177.301 175.328 -0.395 0.000 1.082 30 H CA 1.744 57.575 56.048 -0.362 0.000 1.308 30 H CB -0.263 29.264 29.762 -0.392 0.000 1.375 30 H HN 0.428 nan 8.280 nan 0.000 0.495 31 H N 0.330 119.361 119.070 -0.065 0.000 2.387 31 H HA -0.155 4.401 4.556 0.000 0.000 0.299 31 H C 2.510 177.834 175.328 -0.008 0.000 1.090 31 H CA 1.111 57.186 56.048 0.045 0.000 1.332 31 H CB 0.443 30.403 29.762 0.329 0.000 1.386 31 H HN 0.170 nan 8.280 nan 0.000 0.516 32 Q N 0.245 120.026 119.800 -0.031 0.000 2.096 32 Q HA -0.123 4.218 4.340 0.000 0.000 0.204 32 Q C 2.197 178.132 176.000 -0.108 0.000 0.982 32 Q CA 2.348 58.075 55.803 -0.126 0.000 0.850 32 Q CB -0.404 28.236 28.738 -0.163 0.000 0.901 32 Q HN 0.358 nan 8.270 nan 0.000 0.422 33 T N -0.116 114.328 114.554 -0.183 0.000 2.746 33 T HA -0.140 4.210 4.350 0.000 0.000 0.267 33 T C 1.116 175.748 174.700 -0.113 0.000 1.039 33 T CA 1.493 63.468 62.100 -0.209 0.000 1.142 33 T CB -0.412 68.251 68.868 -0.342 0.000 0.866 33 T HN 0.339 nan 8.240 nan 0.000 0.444 34 Y N 0.917 121.240 120.300 0.040 0.000 2.242 34 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 34 Y C 2.547 178.494 175.900 0.078 0.000 1.137 34 Y CA -0.280 57.868 58.100 0.081 0.000 1.181 34 Y CB -1.195 37.338 38.460 0.121 0.000 0.989 34 Y HN 0.016 nan 8.280 nan 0.000 0.527 35 V N 0.539 120.552 119.914 0.166 0.000 2.295 35 V HA -0.297 3.823 4.120 0.000 0.000 0.246 35 V C 1.992 178.109 176.094 0.038 0.000 1.049 35 V CA 2.048 64.355 62.300 0.012 0.000 1.024 35 V CB -0.587 31.158 31.823 -0.129 0.000 0.648 35 V HN 0.415 nan 8.190 nan 0.000 0.447 36 N N 0.843 119.550 118.700 0.012 0.000 2.084 36 N HA -0.136 4.604 4.740 0.000 0.000 0.190 36 N C 1.636 177.164 175.510 0.029 0.000 1.030 36 N CA 1.507 54.558 53.050 0.001 0.000 0.849 36 N CB -0.620 37.851 38.487 -0.027 0.000 1.012 36 N HN 0.458 nan 8.380 nan 0.000 0.423 37 N N 0.787 119.522 118.700 0.059 0.000 2.244 37 N HA -0.004 4.736 4.740 0.000 0.000 0.183 37 N C 1.556 177.124 175.510 0.096 0.000 1.016 37 N CA 0.966 54.062 53.050 0.077 0.000 0.866 37 N CB -0.325 38.223 38.487 0.103 0.000 0.980 37 N HN 0.240 nan 8.380 nan 0.000 0.430 38 A N 1.259 124.163 122.820 0.140 0.000 1.929 38 A HA -0.066 4.254 4.320 0.000 0.000 0.216 38 A C 2.032 179.668 177.584 0.086 0.000 1.176 38 A CA 1.102 53.241 52.037 0.170 0.000 0.628 38 A CB -0.358 18.834 19.000 0.320 0.000 0.816 38 A HN 0.173 nan 8.150 nan 0.000 0.444 39 N N 0.604 119.332 118.700 0.047 0.000 2.166 39 N HA -0.090 4.650 4.740 0.000 0.000 0.186 39 N C 1.838 177.333 175.510 -0.025 0.000 1.019 39 N CA 1.495 54.522 53.050 -0.039 0.000 0.856 39 N CB -0.527 37.938 38.487 -0.037 0.000 0.993 39 N HN 0.457 nan 8.380 nan 0.000 0.426 40 A N 0.601 123.422 122.820 0.002 0.000 1.933 40 A HA 0.050 4.370 4.320 0.000 0.000 0.218 40 A C 2.271 179.858 177.584 0.006 0.000 1.175 40 A CA 1.852 53.890 52.037 0.003 0.000 0.628 40 A CB -0.628 18.378 19.000 0.010 0.000 0.814 40 A HN 0.316 nan 8.150 nan 0.000 0.444 41 A N -0.693 122.136 122.820 0.015 0.000 1.970 41 A HA 0.192 4.512 4.320 0.000 0.000 0.216 41 A C 2.008 179.595 177.584 0.005 0.000 1.170 41 A CA 0.988 53.033 52.037 0.013 0.000 0.645 41 A CB -0.403 18.610 19.000 0.023 0.000 0.816 41 A HN 0.429 nan 8.150 nan 0.000 0.447 42 L N -0.573 120.645 121.223 -0.008 0.000 2.376 42 L HA -0.097 4.243 4.340 0.000 0.000 0.219 42 L C 2.380 179.243 176.870 -0.012 0.000 1.133 42 L CA 1.134 55.964 54.840 -0.017 0.000 0.816 42 L CB -0.224 41.784 42.059 -0.085 0.000 0.933 42 L HN 0.481 nan 8.230 nan 0.000 0.449 43 E N 0.684 120.875 120.200 -0.016 0.000 2.110 43 E HA -0.209 4.141 4.350 0.000 0.000 0.193 43 E C 2.117 178.720 176.600 0.006 0.000 0.988 43 E CA 1.627 58.020 56.400 -0.012 0.000 0.804 43 E CB 0.029 29.721 29.700 -0.013 0.000 0.745 43 E HN 0.437 nan 8.360 nan 0.000 0.458 44 S N -0.913 114.796 115.700 0.015 0.000 2.562 44 S HA 0.053 4.524 4.470 0.000 0.000 0.221 44 S C 0.429 175.061 174.600 0.052 0.000 0.975 44 S CA -0.016 58.200 58.200 0.027 0.000 0.918 44 S CB 0.136 63.350 63.200 0.024 0.000 0.772 44 S HN 0.129 nan 8.310 nan 0.000 0.531 45 L N 1.923 123.189 121.223 0.071 0.000 2.502 45 L HA 0.463 4.803 4.340 0.000 0.000 0.247 45 L C -2.153 174.798 176.870 0.135 0.000 1.180 45 L CA -1.701 53.228 54.840 0.149 0.000 0.956 45 L CB 1.569 43.764 42.059 0.225 0.000 1.282 45 L HN -0.060 nan 8.230 nan 0.000 0.470 46 P HA -0.136 nan 4.420 nan 0.000 0.218 46 P C 0.983 178.281 177.300 -0.004 0.000 1.148 46 P CA 1.095 64.209 63.100 0.023 0.000 0.822 46 P CB 0.475 32.179 31.700 0.006 0.000 0.784 47 E N -1.338 118.839 120.200 -0.039 0.000 2.106 47 E HA -0.116 4.234 4.350 0.000 0.000 0.192 47 E C 1.480 177.914 176.600 -0.277 0.000 0.984 47 E CA 1.162 57.442 56.400 -0.199 0.000 0.806 47 E CB -0.771 28.726 29.700 -0.340 0.000 0.750 47 E HN 0.309 nan 8.360 nan 0.000 0.458 48 F N -0.201 119.753 119.950 0.007 0.000 2.530 48 F HA 0.259 4.786 4.527 0.000 0.000 0.292 48 F C 2.155 177.960 175.800 0.008 0.000 1.109 48 F CA 0.465 58.476 58.000 0.018 0.000 1.450 48 F CB -0.281 38.734 39.000 0.025 0.000 1.114 48 F HN -0.010 nan 8.300 nan 0.000 0.560 49 A N 1.171 124.074 122.820 0.139 0.000 2.019 49 A HA -0.218 4.102 4.320 0.000 0.000 0.219 49 A C 2.010 179.589 177.584 -0.008 0.000 1.164 49 A CA 1.891 53.934 52.037 0.010 0.000 0.644 49 A CB -0.908 18.073 19.000 -0.031 0.000 0.805 49 A HN 0.500 nan 8.150 nan 0.000 0.449 50 N N 0.175 118.890 118.700 0.025 0.000 2.457 50 N HA 0.018 4.758 4.740 0.000 0.000 0.180 50 N C 0.454 176.011 175.510 0.078 0.000 1.050 50 N CA 0.202 53.272 53.050 0.033 0.000 0.906 50 N CB -0.617 37.878 38.487 0.012 0.000 0.968 50 N HN 0.463 nan 8.380 nan 0.000 0.445 51 L N 1.146 122.437 121.223 0.113 0.000 2.439 51 L HA 0.292 4.632 4.340 0.000 0.000 0.269 51 L C -2.035 174.975 176.870 0.234 0.000 1.179 51 L CA -1.753 53.179 54.840 0.153 0.000 0.828 51 L CB 0.240 42.408 42.059 0.181 0.000 1.106 51 L HN -0.082 nan 8.230 nan 0.000 0.467 52 P HA 0.016 nan 4.420 nan 0.000 0.275 52 P C 0.651 178.057 177.300 0.178 0.000 1.227 52 P CA -0.318 62.900 63.100 0.195 0.000 0.781 52 P CB 1.159 32.927 31.700 0.112 0.000 0.906 53 V N 2.620 122.593 119.914 0.098 0.000 2.453 53 V HA -0.284 3.836 4.120 0.000 0.000 0.252 53 V C 1.600 177.677 176.094 -0.029 0.000 1.068 53 V CA 2.191 64.470 62.300 -0.035 0.000 1.070 53 V CB -0.809 30.769 31.823 -0.407 0.000 0.664 53 V HN 0.534 nan 8.190 nan 0.000 0.461 54 E N -0.251 119.926 120.200 -0.038 0.000 2.208 54 E HA -0.191 4.160 4.350 0.000 0.000 0.193 54 E C 2.124 178.732 176.600 0.014 0.000 0.988 54 E CA 1.321 57.701 56.400 -0.033 0.000 0.828 54 E CB -0.132 29.556 29.700 -0.019 0.000 0.763 54 E HN 0.789 nan 8.360 nan 0.000 0.478 55 E N 0.122 120.353 120.200 0.051 0.000 2.122 55 E HA -0.102 4.248 4.350 0.000 0.000 0.190 55 E C 1.876 178.530 176.600 0.091 0.000 0.977 55 E CA 0.235 56.677 56.400 0.069 0.000 0.820 55 E CB 0.054 29.803 29.700 0.082 0.000 0.770 55 E HN 0.172 nan 8.360 nan 0.000 0.462 56 L N 1.788 123.084 121.223 0.123 0.000 2.079 56 L HA -0.133 4.207 4.340 0.000 0.000 0.210 56 L C 2.226 179.144 176.870 0.081 0.000 1.081 56 L CA 1.639 56.570 54.840 0.151 0.000 0.752 56 L CB -0.448 41.741 42.059 0.216 0.000 0.896 56 L HN 0.411 nan 8.230 nan 0.000 0.433 57 I N -3.262 117.332 120.570 0.039 0.000 3.001 57 I HA -0.068 4.102 4.170 0.000 0.000 0.268 57 I C 1.685 177.797 176.117 -0.008 0.000 1.267 57 I CA 1.254 62.553 61.300 -0.003 0.000 1.472 57 I CB -1.047 36.927 38.000 -0.044 0.000 1.089 57 I HN 0.397 nan 8.210 nan 0.000 0.468 58 T N -2.307 112.255 114.554 0.012 0.000 3.144 58 T HA 0.252 4.602 4.350 0.000 0.000 0.249 58 T C 0.904 175.625 174.700 0.034 0.000 1.089 58 T CA -0.203 61.905 62.100 0.013 0.000 0.989 58 T CB -0.172 68.707 68.868 0.019 0.000 0.992 58 T HN 0.460 nan 8.240 nan 0.000 0.540 59 K N 0.607 121.037 120.400 0.050 0.000 2.826 59 K HA 0.418 4.739 4.320 0.000 0.000 0.206 59 K C 0.878 177.496 176.600 0.031 0.000 1.116 59 K CA -0.163 56.170 56.287 0.077 0.000 1.045 59 K CB 0.439 33.040 32.500 0.169 0.000 0.758 59 K HN 0.219 nan 8.250 nan 0.000 0.465 60 L N 0.618 121.838 121.223 -0.006 0.000 2.131 60 L HA -0.193 4.147 4.340 0.000 0.000 0.210 60 L C 1.314 178.159 176.870 -0.042 0.000 1.092 60 L CA 1.171 55.984 54.840 -0.044 0.000 0.759 60 L CB -0.196 41.845 42.059 -0.029 0.000 0.903 60 L HN 0.267 nan 8.230 nan 0.000 0.435 61 D N -0.254 120.142 120.400 -0.007 0.000 2.269 61 D HA -0.142 4.498 4.640 0.000 0.000 0.208 61 D C 2.156 178.469 176.300 0.020 0.000 0.963 61 D CA 0.860 54.863 54.000 0.005 0.000 0.864 61 D CB 0.015 40.826 40.800 0.017 0.000 0.936 61 D HN 0.476 nan 8.370 nan 0.000 0.505 62 Q N -0.097 119.730 119.800 0.045 0.000 2.378 62 Q HA 0.075 4.415 4.340 0.000 0.000 0.205 62 Q C 0.805 176.853 176.000 0.079 0.000 0.954 62 Q CA 0.194 56.071 55.803 0.124 0.000 0.901 62 Q CB 0.496 29.392 28.738 0.264 0.000 0.981 62 Q HN 0.283 nan 8.270 nan 0.000 0.483 63 L N 1.815 122.956 121.223 -0.135 0.000 2.466 63 L HA 0.213 4.554 4.340 0.000 0.000 0.257 63 L C -1.969 174.848 176.870 -0.088 0.000 1.189 63 L CA -2.022 52.654 54.840 -0.274 0.000 0.813 63 L CB -0.199 41.649 42.059 -0.351 0.000 1.118 63 L HN -0.088 nan 8.230 nan 0.000 0.471 64 P HA 0.098 nan 4.420 nan 0.000 0.278 64 P C -0.012 177.271 177.300 -0.027 0.000 1.238 64 P CA -0.304 62.786 63.100 -0.017 0.000 0.794 64 P CB 1.153 32.854 31.700 0.000 0.000 0.955 65 A N 3.328 126.143 122.820 -0.009 0.000 1.948 65 A HA -0.231 4.089 4.320 0.000 0.000 0.220 65 A C 1.609 179.190 177.584 -0.005 0.000 1.177 65 A CA 2.159 54.193 52.037 -0.005 0.000 0.636 65 A CB -1.100 17.902 19.000 0.003 0.000 0.815 65 A HN 0.669 nan 8.150 nan 0.000 0.449 66 D N -1.247 119.151 120.400 -0.002 0.000 2.317 66 D HA -0.078 4.562 4.640 0.000 0.000 0.211 66 D C 1.282 177.581 176.300 -0.003 0.000 0.966 66 D CA 0.784 54.785 54.000 0.001 0.000 0.876 66 D CB -0.167 40.636 40.800 0.005 0.000 0.927 66 D HN 0.295 nan 8.370 nan 0.000 0.519 67 K N 0.503 120.892 120.400 -0.018 0.000 2.354 67 K HA 0.078 4.398 4.320 0.000 0.000 0.194 67 K C 1.897 178.475 176.600 -0.037 0.000 1.045 67 K CA -0.058 56.212 56.287 -0.029 0.000 1.026 67 K CB 0.472 32.939 32.500 -0.056 0.000 0.866 67 K HN 0.157 nan 8.250 nan 0.000 0.530 68 K N 1.100 121.477 120.400 -0.038 0.000 2.032 68 K HA -0.125 4.195 4.320 0.000 0.000 0.209 68 K C 1.699 178.293 176.600 -0.009 0.000 1.048 68 K CA 1.921 58.187 56.287 -0.036 0.000 0.927 68 K CB 0.066 32.548 32.500 -0.029 0.000 0.712 68 K HN -0.053 nan 8.250 nan 0.000 0.441 69 T N 0.373 114.932 114.554 0.008 0.000 2.777 69 T HA -0.111 4.239 4.350 0.000 0.000 0.266 69 T C 1.709 176.435 174.700 0.044 0.000 1.040 69 T CA 1.196 63.313 62.100 0.028 0.000 1.141 69 T CB -0.115 68.772 68.868 0.033 0.000 0.868 69 T HN 0.122 nan 8.240 nan 0.000 0.444 70 V N 1.034 120.973 119.914 0.041 0.000 2.515 70 V HA -0.031 4.089 4.120 0.000 0.000 0.250 70 V C 2.126 178.260 176.094 0.066 0.000 1.058 70 V CA 1.485 63.820 62.300 0.060 0.000 1.064 70 V CB -0.409 31.445 31.823 0.051 0.000 0.675 70 V HN 0.466 nan 8.190 nan 0.000 0.461 71 L N -0.299 120.948 121.223 0.040 0.000 2.131 71 L HA -0.028 4.312 4.340 0.000 0.000 0.206 71 L C 2.719 179.615 176.870 0.043 0.000 1.087 71 L CA 1.657 56.524 54.840 0.045 0.000 0.767 71 L CB -0.595 41.466 42.059 0.004 0.000 0.917 71 L HN 0.298 nan 8.230 nan 0.000 0.441 72 R N 0.469 120.985 120.500 0.026 0.000 2.073 72 R HA -0.177 4.163 4.340 0.000 0.000 0.234 72 R C 2.007 178.327 176.300 0.034 0.000 1.134 72 R CA 1.885 57.998 56.100 0.022 0.000 0.952 72 R CB -0.085 30.228 30.300 0.023 0.000 0.850 72 R HN 0.361 nan 8.270 nan 0.000 0.433 73 N N 0.594 119.331 118.700 0.062 0.000 2.135 73 N HA -0.104 4.636 4.740 0.000 0.000 0.186 73 N C 1.323 176.857 175.510 0.040 0.000 1.027 73 N CA 1.399 54.498 53.050 0.083 0.000 0.849 73 N CB -0.439 38.132 38.487 0.140 0.000 1.002 73 N HN 0.353 nan 8.380 nan 0.000 0.425 74 N N 0.693 119.454 118.700 0.101 0.000 2.251 74 N HA 0.041 4.781 4.740 0.000 0.000 0.181 74 N C 1.535 177.124 175.510 0.132 0.000 1.019 74 N CA 0.819 53.963 53.050 0.157 0.000 0.862 74 N CB -0.047 38.578 38.487 0.230 0.000 0.992 74 N HN 0.166 nan 8.380 nan 0.000 0.429 75 A N 0.959 123.853 122.820 0.124 0.000 2.014 75 A HA 0.115 4.435 4.320 0.000 0.000 0.218 75 A C 2.303 179.894 177.584 0.012 0.000 1.163 75 A CA 1.488 53.602 52.037 0.129 0.000 0.652 75 A CB -0.858 18.239 19.000 0.162 0.000 0.808 75 A HN 0.332 nan 8.150 nan 0.000 0.449 76 G N -0.212 108.567 108.800 -0.036 0.000 2.402 76 G HA2 0.038 3.998 3.960 0.000 0.000 0.216 76 G HA3 0.038 3.998 3.960 0.000 0.000 0.216 76 G C 1.513 176.299 174.900 -0.190 0.000 1.162 76 G CA 1.154 46.188 45.100 -0.109 0.000 0.777 76 G HN 0.636 nan 8.290 nan 0.000 0.539 77 G N -0.151 108.481 108.800 -0.281 0.000 2.422 77 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 77 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 77 G C 1.629 176.476 174.900 -0.087 0.000 1.146 77 G CA 1.414 46.189 45.100 -0.542 0.000 0.769 77 G HN 0.554 nan 8.290 nan 0.000 0.547 78 H N 1.201 120.239 119.070 -0.053 0.000 2.333 78 H HA 0.216 4.772 4.556 0.000 0.000 0.302 78 H C 2.622 177.948 175.328 -0.004 0.000 1.075 78 H CA 1.679 57.791 56.048 0.107 0.000 1.348 78 H CB -0.437 29.361 29.762 0.061 0.000 1.393 78 H HN 0.244 nan 8.280 nan 0.000 0.509 79 A N 0.677 123.352 122.820 -0.243 0.000 1.902 79 A HA -0.192 4.128 4.320 0.000 0.000 0.217 79 A C 2.261 179.655 177.584 -0.316 0.000 1.181 79 A CA 1.675 53.514 52.037 -0.331 0.000 0.623 79 A CB -0.449 18.396 19.000 -0.258 0.000 0.818 79 A HN 0.529 nan 8.150 nan 0.000 0.443 80 N N -0.377 118.092 118.700 -0.384 0.000 2.084 80 N HA -0.131 4.609 4.740 0.000 0.000 0.190 80 N C 1.510 176.628 175.510 -0.654 0.000 1.030 80 N CA 1.819 54.464 53.050 -0.676 0.000 0.849 80 N CB -0.686 37.084 38.487 -1.195 0.000 1.012 80 N HN 0.718 nan 8.380 nan 0.000 0.423 81 H N -0.162 118.622 119.070 -0.477 0.000 2.423 81 H HA 0.155 4.711 4.556 0.000 0.000 0.297 81 H C 2.086 177.028 175.328 -0.644 0.000 1.075 81 H CA 1.275 56.945 56.048 -0.629 0.000 1.342 81 H CB -0.019 29.211 29.762 -0.888 0.000 1.395 81 H HN 0.107 nan 8.280 nan 0.000 0.530 82 S N 0.174 115.777 115.700 -0.163 0.000 2.368 82 S HA -0.124 4.346 4.470 0.000 0.000 0.225 82 S C 2.134 176.746 174.600 0.021 0.000 1.030 82 S CA 1.002 59.257 58.200 0.091 0.000 0.999 82 S CB -0.280 62.910 63.200 -0.015 0.000 0.844 82 S HN 0.328 nan 8.310 nan 0.000 0.459 83 L N 0.125 121.306 121.223 -0.070 0.000 2.093 83 L HA -0.025 4.316 4.340 0.000 0.000 0.208 83 L C 2.129 179.038 176.870 0.064 0.000 1.085 83 L CA 1.257 56.093 54.840 -0.007 0.000 0.755 83 L CB -0.277 41.761 42.059 -0.034 0.000 0.904 83 L HN 0.240 nan 8.230 nan 0.000 0.435 84 F N -0.084 119.741 119.950 -0.209 0.000 2.102 84 F HA -0.229 4.298 4.527 0.000 0.000 0.298 84 F C 1.829 177.630 175.800 0.001 0.000 1.105 84 F CA 1.673 59.575 58.000 -0.163 0.000 1.239 84 F CB -0.657 38.150 39.000 -0.321 0.000 0.991 84 F HN 0.135 nan 8.300 nan 0.000 0.474 85 W N 0.354 121.753 121.300 0.166 0.000 2.363 85 W HA -0.111 4.549 4.660 0.000 0.000 0.296 85 W C 2.367 178.943 176.519 0.095 0.000 1.212 85 W CA 0.660 58.062 57.345 0.094 0.000 1.260 85 W CB -0.528 28.978 29.460 0.077 0.000 1.131 85 W HN -0.144 nan 8.180 nan 0.000 0.530 86 K N 0.003 120.565 120.400 0.271 0.000 2.217 86 K HA -0.014 4.306 4.320 0.000 0.000 0.202 86 K C 2.114 178.783 176.600 0.116 0.000 1.051 86 K CA 1.070 57.464 56.287 0.177 0.000 0.952 86 K CB -0.449 32.130 32.500 0.131 0.000 0.736 86 K HN 0.183 nan 8.250 nan 0.000 0.453 87 G N 0.585 109.426 108.800 0.068 0.000 3.181 87 G HA2 0.120 4.081 3.960 0.000 0.000 0.219 87 G HA3 0.120 4.081 3.960 0.000 0.000 0.219 87 G C 0.101 174.935 174.900 -0.110 0.000 1.182 87 G CA -0.097 44.999 45.100 -0.006 0.000 0.791 87 G HN 0.002 nan 8.290 nan 0.000 0.537 88 L N -0.087 121.090 121.223 -0.078 0.000 2.346 88 L HA 0.717 5.057 4.340 0.000 0.000 0.276 88 L C -0.226 176.519 176.870 -0.208 0.000 1.006 88 L CA -0.877 53.836 54.840 -0.211 0.000 0.817 88 L CB 2.442 44.365 42.059 -0.227 0.000 1.272 88 L HN -0.060 nan 8.230 nan 0.000 0.421 89 K N 2.370 122.585 120.400 -0.309 0.000 2.636 89 K HA 0.298 4.619 4.320 0.000 0.000 0.268 89 K C -1.657 174.800 176.600 -0.238 0.000 0.958 89 K CA -0.798 55.336 56.287 -0.256 0.000 0.875 89 K CB 2.024 34.458 32.500 -0.111 0.000 1.382 89 K HN 0.468 nan 8.250 nan 0.000 0.405 90 K N 0.383 120.672 120.400 -0.186 0.000 2.098 90 K HA 0.384 4.704 4.320 0.000 0.000 0.257 90 K C 0.544 177.105 176.600 -0.064 0.000 0.999 90 K CA 0.664 56.879 56.287 -0.119 0.000 0.924 90 K CB 1.061 33.528 32.500 -0.055 0.000 1.028 90 K HN 0.839 nan 8.250 nan 0.000 0.466 91 G N 1.048 109.826 108.800 -0.037 0.000 2.160 91 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 91 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 91 G C 0.190 175.100 174.900 0.018 0.000 1.008 91 G CA 0.750 45.848 45.100 -0.003 0.000 0.724 91 G HN 0.704 nan 8.290 nan 0.000 0.514 92 T N -1.883 112.692 114.554 0.035 0.000 2.912 92 T HA 0.793 5.143 4.350 0.000 0.000 0.280 92 T C 0.177 174.980 174.700 0.173 0.000 0.989 92 T CA 0.470 62.630 62.100 0.099 0.000 0.995 92 T CB 2.280 71.219 68.868 0.117 0.000 1.077 92 T HN 1.461 nan 8.240 nan 0.000 0.531 93 T N -0.141 114.499 114.554 0.143 0.000 2.912 93 T HA 0.538 4.889 4.350 0.000 0.000 0.299 93 T C -0.753 173.865 174.700 -0.137 0.000 1.052 93 T CA -1.030 61.083 62.100 0.021 0.000 0.996 93 T CB 1.344 70.186 68.868 -0.044 0.000 1.070 93 T HN 0.730 nan 8.240 nan 0.000 0.465 94 L N 2.788 123.663 121.223 -0.579 0.000 2.418 94 L HA 0.530 4.870 4.340 0.000 0.000 0.274 94 L C -0.160 176.458 176.870 -0.419 0.000 1.135 94 L CA 0.953 55.300 54.840 -0.821 0.000 0.870 94 L CB -0.283 40.890 42.059 -1.477 0.000 1.154 94 L HN 0.917 nan 8.230 nan 0.000 0.462 95 Q N 3.019 122.656 119.800 -0.271 0.000 2.814 95 Q HA 0.710 5.050 4.340 0.000 0.000 0.322 95 Q C 0.150 176.073 176.000 -0.128 0.000 0.888 95 Q CA -0.621 55.079 55.803 -0.171 0.000 0.768 95 Q CB 1.230 29.910 28.738 -0.097 0.000 1.443 95 Q HN 0.984 nan 8.270 nan 0.000 0.497 96 G N 0.858 109.608 108.800 -0.084 0.000 2.564 96 G HA2 -0.333 3.628 3.960 0.000 0.000 0.273 96 G HA3 -0.333 3.628 3.960 0.000 0.000 0.273 96 G C 0.027 174.901 174.900 -0.044 0.000 1.242 96 G CA 0.507 45.582 45.100 -0.041 0.000 0.951 96 G HN 0.736 nan 8.290 nan 0.000 0.564 97 D N -0.367 120.045 120.400 0.021 0.000 2.182 97 D HA -0.065 4.575 4.640 0.000 0.000 0.201 97 D C 2.501 178.769 176.300 -0.054 0.000 0.986 97 D CA 1.494 55.542 54.000 0.079 0.000 0.847 97 D CB -0.145 40.798 40.800 0.238 0.000 0.942 97 D HN 0.332 nan 8.370 nan 0.000 0.467 98 L N 1.003 122.105 121.223 -0.202 0.000 2.109 98 L HA -0.067 4.273 4.340 0.000 0.000 0.207 98 L C 2.003 178.611 176.870 -0.437 0.000 1.086 98 L CA 1.663 56.159 54.840 -0.573 0.000 0.760 98 L CB -0.380 41.453 42.059 -0.376 0.000 0.910 98 L HN -0.158 nan 8.230 nan 0.000 0.437 99 K N -0.657 119.556 120.400 -0.312 0.000 2.097 99 K HA -0.115 4.205 4.320 0.000 0.000 0.205 99 K C 1.939 178.411 176.600 -0.213 0.000 1.050 99 K CA 1.174 57.278 56.287 -0.306 0.000 0.938 99 K CB -0.140 32.194 32.500 -0.275 0.000 0.718 99 K HN 0.423 nan 8.250 nan 0.000 0.442 100 A N 0.965 123.693 122.820 -0.153 0.000 1.930 100 A HA -0.034 4.286 4.320 0.000 0.000 0.217 100 A C 2.280 179.819 177.584 -0.075 0.000 1.175 100 A CA 1.631 53.615 52.037 -0.088 0.000 0.627 100 A CB -0.631 18.344 19.000 -0.041 0.000 0.815 100 A HN 0.456 nan 8.150 nan 0.000 0.443 101 A N -0.278 122.471 122.820 -0.119 0.000 1.930 101 A HA 0.013 4.333 4.320 0.000 0.000 0.217 101 A C 2.089 179.632 177.584 -0.068 0.000 1.175 101 A CA 1.320 53.306 52.037 -0.084 0.000 0.627 101 A CB -0.498 18.405 19.000 -0.163 0.000 0.815 101 A HN 0.479 nan 8.150 nan 0.000 0.443 102 I N -0.572 119.918 120.570 -0.133 0.000 2.252 102 I HA -0.221 3.949 4.170 0.000 0.000 0.245 102 I C 2.436 178.618 176.117 0.109 0.000 1.102 102 I CA 1.384 62.672 61.300 -0.020 0.000 1.385 102 I CB -0.306 37.499 38.000 -0.325 0.000 1.064 102 I HN 0.425 nan 8.210 nan 0.000 0.414 103 E N 0.260 120.456 120.200 -0.006 0.000 2.150 103 E HA -0.229 4.121 4.350 0.000 0.000 0.193 103 E C 2.254 178.871 176.600 0.027 0.000 0.985 103 E CA 0.677 57.086 56.400 0.015 0.000 0.814 103 E CB -0.040 29.640 29.700 -0.034 0.000 0.752 103 E HN 0.338 nan 8.360 nan 0.000 0.466 104 R N 0.891 121.394 120.500 0.005 0.000 2.062 104 R HA -0.132 4.209 4.340 0.000 0.000 0.229 104 R C 1.099 177.379 176.300 -0.033 0.000 1.128 104 R CA 1.603 57.699 56.100 -0.007 0.000 0.960 104 R CB 0.137 30.434 30.300 -0.005 0.000 0.855 104 R HN 0.049 nan 8.270 nan 0.000 0.432 105 D N -0.911 119.451 120.400 -0.064 0.000 2.289 105 D HA -0.042 4.599 4.640 0.000 0.000 0.207 105 D C 0.822 176.847 176.300 -0.459 0.000 0.966 105 D CA 0.911 54.751 54.000 -0.266 0.000 0.868 105 D CB 0.214 40.801 40.800 -0.355 0.000 0.943 105 D HN 0.257 nan 8.370 nan 0.000 0.514 106 F N -1.204 118.775 119.950 0.047 0.000 2.767 106 F HA 0.329 4.857 4.527 0.000 0.000 0.323 106 F C 1.925 177.758 175.800 0.055 0.000 1.091 106 F CA 0.228 58.279 58.000 0.085 0.000 1.192 106 F CB 1.184 40.283 39.000 0.165 0.000 1.056 106 F HN 0.031 nan 8.300 nan 0.000 0.571 107 G N 0.489 109.382 108.800 0.156 0.000 2.490 107 G HA2 -0.213 3.748 3.960 0.000 0.000 0.214 107 G HA3 -0.213 3.748 3.960 0.000 0.000 0.214 107 G C 0.311 175.255 174.900 0.074 0.000 1.151 107 G CA 0.144 45.298 45.100 0.091 0.000 0.684 107 G HN 0.767 nan 8.290 nan 0.000 0.518 108 S N -1.801 113.960 115.700 0.102 0.000 2.636 108 S HA 0.647 5.117 4.470 0.000 0.000 0.268 108 S C 0.683 175.315 174.600 0.055 0.000 1.159 108 S CA 0.390 58.615 58.200 0.042 0.000 0.815 108 S CB 1.464 64.671 63.200 0.013 0.000 1.130 108 S HN 1.046 nan 8.310 nan 0.000 0.471 109 V N 1.275 121.174 119.914 -0.026 0.000 2.427 109 V HA -0.099 4.022 4.120 0.000 0.000 0.248 109 V C 2.010 178.071 176.094 -0.054 0.000 1.051 109 V CA 2.212 64.478 62.300 -0.056 0.000 1.048 109 V CB -0.888 30.833 31.823 -0.171 0.000 0.666 109 V HN 0.885 nan 8.190 nan 0.000 0.456 110 D N 0.240 120.590 120.400 -0.083 0.000 2.178 110 D HA -0.122 4.518 4.640 0.000 0.000 0.201 110 D C 2.026 178.286 176.300 -0.067 0.000 0.980 110 D CA 0.988 54.923 54.000 -0.108 0.000 0.842 110 D CB -0.279 40.472 40.800 -0.083 0.000 0.948 110 D HN 0.385 nan 8.370 nan 0.000 0.472 111 N N 0.169 118.875 118.700 0.010 0.000 2.216 111 N HA -0.113 4.627 4.740 0.000 0.000 0.183 111 N C 1.648 177.186 175.510 0.048 0.000 1.017 111 N CA 0.268 53.356 53.050 0.064 0.000 0.861 111 N CB -0.515 38.059 38.487 0.145 0.000 0.986 111 N HN 0.219 nan 8.380 nan 0.000 0.428 112 F N 2.333 122.198 119.950 -0.142 0.000 2.102 112 F HA -0.075 4.452 4.527 0.000 0.000 0.298 112 F C 1.949 177.622 175.800 -0.211 0.000 1.105 112 F CA 1.432 59.156 58.000 -0.460 0.000 1.239 112 F CB -0.193 38.428 39.000 -0.632 0.000 0.991 112 F HN -0.140 nan 8.300 nan 0.000 0.474 113 K N 0.345 120.385 120.400 -0.599 0.000 2.097 113 K HA -0.130 4.190 4.320 0.000 0.000 0.206 113 K C 2.330 178.847 176.600 -0.139 0.000 1.049 113 K CA 1.210 57.149 56.287 -0.580 0.000 0.933 113 K CB -0.559 31.503 32.500 -0.731 0.000 0.717 113 K HN 0.406 nan 8.250 nan 0.000 0.442 114 A N 1.316 124.068 122.820 -0.113 0.000 1.898 114 A HA -0.210 4.111 4.320 0.000 0.000 0.216 114 A C 2.029 179.617 177.584 0.006 0.000 1.181 114 A CA 1.575 53.603 52.037 -0.015 0.000 0.620 114 A CB -0.365 18.631 19.000 -0.007 0.000 0.819 114 A HN 0.387 nan 8.150 nan 0.000 0.442 115 E N -1.551 118.639 120.200 -0.017 0.000 2.106 115 E HA -0.159 4.191 4.350 0.000 0.000 0.192 115 E C 1.698 178.310 176.600 0.019 0.000 0.984 115 E CA 1.019 57.440 56.400 0.035 0.000 0.806 115 E CB -0.225 29.553 29.700 0.130 0.000 0.750 115 E HN 0.581 nan 8.360 nan 0.000 0.458 116 F N 1.724 121.548 119.950 -0.210 0.000 2.146 116 F HA -0.082 4.445 4.527 0.000 0.000 0.298 116 F C 1.994 177.755 175.800 -0.064 0.000 1.096 116 F CA 1.601 59.513 58.000 -0.148 0.000 1.275 116 F CB 0.048 38.904 39.000 -0.240 0.000 1.008 116 F HN 0.008 nan 8.300 nan 0.000 0.480 117 E N 0.023 120.308 120.200 0.141 0.000 2.110 117 E HA -0.281 4.070 4.350 0.000 0.000 0.193 117 E C 2.141 178.699 176.600 -0.070 0.000 0.988 117 E CA 1.399 57.830 56.400 0.051 0.000 0.804 117 E CB -0.186 29.608 29.700 0.157 0.000 0.745 117 E HN 0.362 nan 8.360 nan 0.000 0.458 118 K N 0.669 121.042 120.400 -0.046 0.000 2.057 118 K HA -0.123 4.197 4.320 0.000 0.000 0.206 118 K C 2.078 178.622 176.600 -0.093 0.000 1.050 118 K CA 1.189 57.446 56.287 -0.049 0.000 0.935 118 K CB -0.075 32.419 32.500 -0.010 0.000 0.715 118 K HN 0.076 nan 8.250 nan 0.000 0.439 119 A N 0.898 123.632 122.820 -0.143 0.000 1.898 119 A HA -0.046 4.274 4.320 0.000 0.000 0.216 119 A C 2.317 179.746 177.584 -0.259 0.000 1.181 119 A CA 1.723 53.654 52.037 -0.177 0.000 0.620 119 A CB -0.792 18.087 19.000 -0.201 0.000 0.819 119 A HN 0.474 nan 8.150 nan 0.000 0.442 120 A N -0.315 122.263 122.820 -0.403 0.000 1.930 120 A HA 0.232 4.552 4.320 0.000 0.000 0.217 120 A C 2.426 179.850 177.584 -0.267 0.000 1.175 120 A CA 1.890 53.674 52.037 -0.421 0.000 0.627 120 A CB -0.794 17.877 19.000 -0.549 0.000 0.815 120 A HN 0.979 nan 8.150 nan 0.000 0.443 121 A N 0.060 122.762 122.820 -0.197 0.000 1.970 121 A HA 0.034 4.354 4.320 0.000 0.000 0.216 121 A C 2.323 179.858 177.584 -0.082 0.000 1.170 121 A CA 1.797 53.753 52.037 -0.135 0.000 0.645 121 A CB -0.651 18.291 19.000 -0.098 0.000 0.816 121 A HN 0.922 nan 8.150 nan 0.000 0.447 122 S N -0.832 114.826 115.700 -0.070 0.000 2.562 122 S HA 0.088 4.558 4.470 0.000 0.000 0.221 122 S C 0.979 175.582 174.600 0.006 0.000 0.975 122 S CA 0.089 58.278 58.200 -0.019 0.000 0.918 122 S CB -0.287 62.901 63.200 -0.019 0.000 0.772 122 S HN 0.373 nan 8.310 nan 0.000 0.531 123 R N 1.890 122.364 120.500 -0.043 0.000 2.357 123 R HA 0.288 4.628 4.340 0.000 0.000 0.330 123 R C -0.943 175.354 176.300 -0.005 0.000 1.102 123 R CA -1.233 54.847 56.100 -0.033 0.000 0.974 123 R CB -1.472 28.765 30.300 -0.105 0.000 1.002 123 R HN 0.299 nan 8.270 nan 0.000 0.463 124 F N 5.068 124.957 119.950 -0.101 0.000 2.456 124 F HA 0.467 4.994 4.527 0.000 0.000 0.358 124 F C 1.237 176.954 175.800 -0.138 0.000 1.095 124 F CA 1.458 59.396 58.000 -0.103 0.000 1.216 124 F CB 0.670 39.623 39.000 -0.078 0.000 1.125 124 F HN 0.890 nan 8.300 nan 0.000 0.549 125 G N 3.285 111.656 108.800 -0.714 0.000 2.542 125 G HA2 -0.177 3.783 3.960 0.000 0.000 0.235 125 G HA3 -0.177 3.783 3.960 0.000 0.000 0.235 125 G C -0.757 173.831 174.900 -0.519 0.000 1.286 125 G CA -0.435 44.319 45.100 -0.577 0.000 0.904 125 G HN 0.839 nan 8.290 nan 0.000 0.577 126 S N 0.453 115.767 115.700 -0.643 0.000 2.586 126 S HA 0.793 5.263 4.470 0.000 0.000 0.274 126 S C 0.743 174.954 174.600 -0.649 0.000 1.281 126 S CA 0.867 58.450 58.200 -1.029 0.000 1.035 126 S CB 1.176 63.180 63.200 -1.992 0.000 0.962 126 S HN 2.241 nan 8.310 nan 0.000 0.512 127 G N 0.611 109.115 108.800 -0.493 0.000 2.323 127 G HA2 0.447 4.407 3.960 0.000 0.000 0.291 127 G HA3 0.447 4.407 3.960 0.000 0.000 0.291 127 G C -2.601 172.216 174.900 -0.137 0.000 1.278 127 G CA -0.883 44.197 45.100 -0.034 0.000 0.860 127 G HN 0.559 nan 8.290 nan 0.000 0.504 128 W N -0.416 120.783 121.300 -0.169 0.000 3.107 128 W HA 0.765 5.425 4.660 0.000 0.000 0.331 128 W C 0.036 176.182 176.519 -0.621 0.000 1.204 128 W CA -0.149 56.886 57.345 -0.517 0.000 1.184 128 W CB 2.490 31.472 29.460 -0.796 0.000 1.421 128 W HN 0.960 nan 8.180 nan 0.000 0.544 129 A N 1.452 123.926 122.820 -0.577 0.000 2.350 129 A HA 0.927 5.247 4.320 0.000 0.000 0.324 129 A C -1.977 175.329 177.584 -0.463 0.000 1.118 129 A CA -0.554 51.160 52.037 -0.538 0.000 0.783 129 A CB 0.676 19.168 19.000 -0.847 0.000 1.236 129 A HN 0.644 nan 8.150 nan 0.000 0.457 130 W N 0.661 122.044 121.300 0.138 0.000 2.950 130 W HA 0.580 5.240 4.660 0.000 0.000 0.340 130 W C -0.838 175.964 176.519 0.472 0.000 1.139 130 W CA -0.642 56.900 57.345 0.329 0.000 1.188 130 W CB 1.919 31.478 29.460 0.165 0.000 1.426 130 W HN 0.530 nan 8.180 nan 0.000 0.531 131 L N 4.374 126.036 121.223 0.733 0.000 2.295 131 L HA 0.734 5.074 4.340 0.000 0.000 0.281 131 L C -0.477 176.646 176.870 0.421 0.000 1.018 131 L CA -0.849 54.346 54.840 0.591 0.000 0.841 131 L CB 0.214 42.575 42.059 0.505 0.000 1.218 131 L HN 0.327 nan 8.230 nan 0.000 0.424 132 V N 2.944 123.079 119.914 0.368 0.000 2.994 132 V HA 0.669 4.789 4.120 0.000 0.000 0.318 132 V C -0.849 175.408 176.094 0.270 0.000 1.085 132 V CA -0.996 61.453 62.300 0.248 0.000 0.998 132 V CB 1.904 33.821 31.823 0.156 0.000 1.063 132 V HN 0.719 nan 8.190 nan 0.000 0.447 133 L N 2.265 123.650 121.223 0.270 0.000 2.295 133 L HA 0.561 4.901 4.340 0.000 0.000 0.281 133 L C -0.019 176.972 176.870 0.202 0.000 1.018 133 L CA -0.191 54.817 54.840 0.280 0.000 0.841 133 L CB 0.777 43.053 42.059 0.362 0.000 1.218 133 L HN 0.773 nan 8.230 nan 0.000 0.424 134 K N 4.819 125.311 120.400 0.153 0.000 2.290 134 K HA 0.552 4.872 4.320 0.000 0.000 0.250 134 K C 0.827 177.472 176.600 0.074 0.000 1.092 134 K CA 0.302 56.650 56.287 0.102 0.000 1.006 134 K CB 0.576 33.128 32.500 0.086 0.000 1.549 134 K HN 0.941 nan 8.250 nan 0.000 0.436 135 G N 2.956 111.792 108.800 0.059 0.000 4.026 135 G HA2 -0.367 3.593 3.960 0.000 0.000 0.309 135 G HA3 -0.367 3.593 3.960 0.000 0.000 0.309 135 G C 0.372 175.291 174.900 0.032 0.000 1.411 135 G CA 0.540 45.658 45.100 0.031 0.000 1.037 135 G HN 0.688 nan 8.290 nan 0.000 0.687 136 D N 0.696 121.121 120.400 0.042 0.000 2.527 136 D HA 0.273 4.913 4.640 0.000 0.000 0.224 136 D C 0.538 176.884 176.300 0.077 0.000 1.217 136 D CA 0.267 54.295 54.000 0.048 0.000 0.819 136 D CB 0.445 41.260 40.800 0.025 0.000 1.061 136 D HN 0.581 nan 8.370 nan 0.000 0.515 137 K N 0.610 121.058 120.400 0.079 0.000 2.371 137 K HA 0.521 4.841 4.320 0.000 0.000 0.251 137 K C -0.391 176.277 176.600 0.113 0.000 0.934 137 K CA -0.768 55.559 56.287 0.068 0.000 0.798 137 K CB 2.951 35.460 32.500 0.015 0.000 1.204 137 K HN -0.100 nan 8.250 nan 0.000 0.427 138 L N 1.756 123.045 121.223 0.111 0.000 2.418 138 L HA 0.627 4.967 4.340 0.000 0.000 0.265 138 L C -0.067 176.922 176.870 0.198 0.000 1.143 138 L CA -0.294 54.673 54.840 0.213 0.000 0.809 138 L CB 1.288 43.524 42.059 0.294 0.000 1.124 138 L HN 0.787 nan 8.230 nan 0.000 0.456 139 A N 2.077 125.123 122.820 0.377 0.000 2.612 139 A HA 0.699 5.019 4.320 0.000 0.000 0.293 139 A C -1.452 176.456 177.584 0.540 0.000 1.075 139 A CA -0.458 51.831 52.037 0.420 0.000 0.680 139 A CB 1.696 20.835 19.000 0.232 0.000 1.279 139 A HN 0.298 nan 8.150 nan 0.000 0.411 140 V N 1.567 121.810 119.914 0.547 0.000 2.435 140 V HA 0.677 4.798 4.120 0.000 0.000 0.290 140 V C 0.049 176.331 176.094 0.312 0.000 1.030 140 V CA 0.001 62.583 62.300 0.470 0.000 0.881 140 V CB 1.121 33.205 31.823 0.436 0.000 0.983 140 V HN 1.475 nan 8.190 nan 0.000 0.445 141 V N 2.124 122.219 119.914 0.301 0.000 3.182 141 V HA 1.025 5.145 4.120 0.000 0.000 0.308 141 V C -0.519 175.736 176.094 0.269 0.000 1.240 141 V CA -0.527 61.916 62.300 0.238 0.000 1.063 141 V CB 2.175 34.131 31.823 0.222 0.000 1.076 141 V HN 0.947 nan 8.190 nan 0.000 0.446 142 S N 0.347 116.184 115.700 0.229 0.000 2.588 142 S HA 0.954 5.425 4.470 0.000 0.000 0.275 142 S C -0.490 174.274 174.600 0.273 0.000 1.130 142 S CA 0.057 58.392 58.200 0.225 0.000 0.855 142 S CB 2.010 65.232 63.200 0.037 0.000 1.116 142 S HN 2.243 nan 8.310 nan 0.000 0.472 143 T N -0.919 113.838 114.554 0.338 0.000 2.883 143 T HA 0.865 5.215 4.350 0.000 0.000 0.296 143 T C -0.134 174.710 174.700 0.239 0.000 1.117 143 T CA -0.674 61.605 62.100 0.298 0.000 1.006 143 T CB 1.186 70.293 68.868 0.399 0.000 1.191 143 T HN 1.406 nan 8.240 nan 0.000 0.508 144 A N 1.779 124.705 122.820 0.177 0.000 2.293 144 A HA 0.741 5.061 4.320 0.000 0.000 0.302 144 A C 0.895 178.605 177.584 0.211 0.000 1.119 144 A CA -0.491 51.618 52.037 0.121 0.000 0.823 144 A CB -0.407 18.631 19.000 0.064 0.000 1.097 144 A HN 1.041 nan 8.150 nan 0.000 0.491 145 N N -0.103 118.694 118.700 0.162 0.000 1.414 145 N HA -0.206 4.534 4.740 0.000 0.000 0.142 145 N C 0.240 176.234 175.510 0.807 0.000 0.587 145 N CA 1.950 55.240 53.050 0.399 0.000 1.068 145 N CB -0.653 37.998 38.487 0.272 0.000 1.317 145 N HN 0.753 nan 8.380 nan 0.000 0.463 146 Q N 1.850 121.950 119.800 0.500 0.000 2.175 146 Q HA 0.261 4.601 4.340 0.000 0.000 0.225 146 Q C -0.881 175.188 176.000 0.116 0.000 0.837 146 Q CA 0.019 55.992 55.803 0.284 0.000 1.032 146 Q CB 0.086 28.842 28.738 0.031 0.000 1.137 146 Q HN 0.434 nan 8.270 nan 0.000 0.483 147 D N 1.007 121.508 120.400 0.168 0.000 2.362 147 D HA 0.170 4.810 4.640 0.000 0.000 0.242 147 D C -0.055 176.259 176.300 0.023 0.000 1.132 147 D CA 0.338 54.382 54.000 0.074 0.000 0.907 147 D CB 1.200 42.056 40.800 0.094 0.000 1.195 147 D HN -0.081 nan 8.370 nan 0.000 0.429 148 S N 0.260 115.883 115.700 -0.128 0.000 2.599 148 S HA 0.486 4.956 4.470 0.000 0.000 0.287 148 S C -2.210 172.161 174.600 -0.382 0.000 1.105 148 S CA -1.597 56.372 58.200 -0.386 0.000 0.899 148 S CB 1.861 64.798 63.200 -0.438 0.000 1.100 148 S HN 0.046 nan 8.310 nan 0.000 0.482 149 P HA 0.041 nan 4.420 nan 0.000 0.226 149 P C 1.407 178.558 177.300 -0.249 0.000 1.153 149 P CA 0.695 63.566 63.100 -0.382 0.000 0.777 149 P CB -0.048 31.365 31.700 -0.479 0.000 0.794 150 L N -1.476 119.577 121.223 -0.282 0.000 2.275 150 L HA -0.038 4.302 4.340 0.000 0.000 0.215 150 L C 2.504 179.313 176.870 -0.102 0.000 1.119 150 L CA 1.137 55.884 54.840 -0.156 0.000 0.790 150 L CB -0.780 41.180 42.059 -0.164 0.000 0.919 150 L HN -0.040 nan 8.230 nan 0.000 0.443 151 M N -0.637 118.893 119.600 -0.116 0.000 2.476 151 M HA 0.105 4.585 4.480 0.000 0.000 0.262 151 M C 1.007 177.281 176.300 -0.044 0.000 1.079 151 M CA 0.691 55.951 55.300 -0.067 0.000 1.104 151 M CB -0.245 32.317 32.600 -0.063 0.000 1.409 151 M HN 0.334 nan 8.290 nan 0.000 0.467 152 G N 0.676 109.446 108.800 -0.051 0.000 2.699 152 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 152 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 152 G C -0.128 174.760 174.900 -0.020 0.000 1.301 152 G CA -0.475 44.608 45.100 -0.028 0.000 0.816 152 G HN 0.435 nan 8.290 nan 0.000 0.595 153 E N 0.219 120.415 120.200 -0.007 0.000 2.150 153 E HA -0.024 4.326 4.350 0.000 0.000 0.193 153 E C 2.874 179.478 176.600 0.007 0.000 0.985 153 E CA 1.425 57.826 56.400 0.003 0.000 0.814 153 E CB -0.081 29.625 29.700 0.009 0.000 0.752 153 E HN 0.829 nan 8.360 nan 0.000 0.466 154 A N 0.858 123.681 122.820 0.005 0.000 1.930 154 A HA -0.131 4.189 4.320 0.000 0.000 0.217 154 A C 2.077 179.666 177.584 0.008 0.000 1.175 154 A CA 1.009 53.051 52.037 0.008 0.000 0.627 154 A CB -0.263 18.742 19.000 0.007 0.000 0.815 154 A HN 0.122 nan 8.150 nan 0.000 0.443 155 I N -0.596 119.976 120.570 0.005 0.000 2.512 155 I HA -0.101 4.069 4.170 0.000 0.000 0.247 155 I C 2.704 178.828 176.117 0.013 0.000 1.094 155 I CA 1.350 62.654 61.300 0.007 0.000 1.427 155 I CB -0.139 37.861 38.000 -0.000 0.000 1.149 155 I HN 0.451 nan 8.210 nan 0.000 0.438 156 S N 0.171 115.874 115.700 0.005 0.000 2.478 156 S HA 0.159 4.629 4.470 0.000 0.000 0.222 156 S C 1.692 176.310 174.600 0.031 0.000 1.008 156 S CA 0.578 58.787 58.200 0.016 0.000 0.928 156 S CB 0.516 63.708 63.200 -0.012 0.000 0.781 156 S HN 0.601 nan 8.310 nan 0.000 0.518 157 G N 0.494 109.308 108.800 0.023 0.000 2.141 157 G HA2 0.133 4.093 3.960 0.000 0.000 0.242 157 G HA3 0.133 4.093 3.960 0.000 0.000 0.242 157 G C 0.124 175.044 174.900 0.034 0.000 0.982 157 G CA -0.092 45.027 45.100 0.031 0.000 0.662 157 G HN 1.539 nan 8.290 nan 0.000 0.527 158 A N -1.392 121.438 122.820 0.018 0.000 2.599 158 A HA 1.072 5.393 4.320 0.000 0.000 0.290 158 A C -0.100 177.472 177.584 -0.020 0.000 1.101 158 A CA 0.614 52.660 52.037 0.015 0.000 0.674 158 A CB 1.166 20.183 19.000 0.029 0.000 1.277 158 A HN 2.051 nan 8.150 nan 0.000 0.419 159 S N -1.118 114.573 115.700 -0.016 0.000 2.656 159 S HA 0.978 5.448 4.470 0.000 0.000 0.273 159 S C -0.054 174.538 174.600 -0.013 0.000 1.168 159 S CA 0.065 58.248 58.200 -0.028 0.000 0.817 159 S CB 0.884 64.083 63.200 -0.002 0.000 1.146 159 S HN 2.908 nan 8.310 nan 0.000 0.475 160 G N -0.178 108.623 108.800 0.002 0.000 2.440 160 G HA2 0.285 4.245 3.960 0.000 0.000 0.684 160 G HA3 0.285 4.245 3.960 0.000 0.000 0.684 160 G C -1.319 173.620 174.900 0.066 0.000 1.309 160 G CA -0.657 44.477 45.100 0.058 0.000 0.931 160 G HN 1.522 nan 8.290 nan 0.000 0.612 161 F N 2.743 122.680 119.950 -0.022 0.000 2.411 161 F HA 0.657 5.184 4.527 0.000 0.000 0.355 161 F C -1.866 173.937 175.800 0.006 0.000 1.117 161 F CA -2.588 55.394 58.000 -0.029 0.000 1.139 161 F CB 1.692 40.693 39.000 0.002 0.000 1.120 161 F HN 0.285 nan 8.300 nan 0.000 0.493 162 P HA 0.096 nan 4.420 nan 0.000 0.276 162 P C 0.382 177.415 177.300 -0.445 0.000 1.253 162 P CA -0.000 62.852 63.100 -0.413 0.000 0.766 162 P CB 0.807 32.231 31.700 -0.460 0.000 0.845 163 I N 2.171 122.714 120.570 -0.046 0.000 2.628 163 I HA 0.211 4.381 4.170 0.000 0.000 0.255 163 I C 1.116 177.301 176.117 0.114 0.000 1.119 163 I CA 1.408 62.746 61.300 0.064 0.000 1.448 163 I CB -0.402 37.724 38.000 0.210 0.000 1.133 163 I HN 0.380 nan 8.210 nan 0.000 0.438 164 M N 0.089 119.818 119.600 0.214 0.000 2.534 164 M HA 0.555 5.036 4.480 0.000 0.000 0.280 164 M C -1.717 174.819 176.300 0.393 0.000 1.217 164 M CA -0.286 55.155 55.300 0.235 0.000 0.893 164 M CB 2.246 34.923 32.600 0.127 0.000 1.730 164 M HN 0.078 nan 8.290 nan 0.000 0.483 165 G N 2.102 111.109 108.800 0.346 0.000 2.692 165 G HA2 0.686 4.647 3.960 0.000 0.000 0.291 165 G HA3 0.686 4.647 3.960 0.000 0.000 0.291 165 G C -2.717 172.256 174.900 0.122 0.000 1.423 165 G CA -0.618 44.580 45.100 0.164 0.000 0.843 165 G HN 0.749 nan 8.290 nan 0.000 0.486 166 L N 0.618 121.732 121.223 -0.181 0.000 2.409 166 L HA 0.625 4.966 4.340 0.000 0.000 0.272 166 L C -1.158 175.231 176.870 -0.802 0.000 0.980 166 L CA -0.803 53.733 54.840 -0.508 0.000 0.826 166 L CB 2.115 43.681 42.059 -0.821 0.000 1.268 166 L HN 0.480 nan 8.230 nan 0.000 0.407 167 D N 3.103 122.678 120.400 -1.375 0.000 2.343 167 D HA 0.234 4.874 4.640 0.000 0.000 0.255 167 D C 0.517 176.279 176.300 -0.896 0.000 1.187 167 D CA 0.163 52.966 54.000 -1.995 0.000 0.875 167 D CB 1.324 40.807 40.800 -2.195 0.000 1.136 167 D HN 0.418 nan 8.370 nan 0.000 0.469 168 V N 1.648 121.121 119.914 -0.734 0.000 3.006 168 V HA 0.409 4.529 4.120 0.000 0.000 0.357 168 V C -0.033 175.927 176.094 -0.224 0.000 1.377 168 V CA -0.980 61.132 62.300 -0.313 0.000 1.198 168 V CB -1.025 30.632 31.823 -0.277 0.000 1.216 168 V HN 0.259 nan 8.190 nan 0.000 0.520 169 W N 1.268 122.147 121.300 -0.702 0.000 2.170 169 W HA 0.413 5.073 4.660 0.000 0.000 0.336 169 W C 1.576 177.573 176.519 -0.869 0.000 1.283 169 W CA -0.065 56.830 57.345 -0.749 0.000 1.224 169 W CB 0.653 29.462 29.460 -1.085 0.000 1.132 169 W HN 0.248 nan 8.180 nan 0.000 0.571 170 E N 0.379 120.211 120.200 -0.614 0.000 2.160 170 E HA -0.293 4.057 4.350 0.000 0.000 0.195 170 E C 1.994 178.121 176.600 -0.789 0.000 0.991 170 E CA 1.659 57.507 56.400 -0.920 0.000 0.810 170 E CB -0.241 29.093 29.700 -0.611 0.000 0.742 170 E HN 0.629 nan 8.360 nan 0.000 0.466 171 H N -0.619 118.182 119.070 -0.449 0.000 2.456 171 H HA 0.057 4.613 4.556 0.000 0.000 0.296 171 H C 1.869 176.867 175.328 -0.551 0.000 1.079 171 H CA 0.912 56.694 56.048 -0.444 0.000 1.322 171 H CB -0.073 29.331 29.762 -0.597 0.000 1.388 171 H HN 0.126 nan 8.280 nan 0.000 0.538 172 A N 0.971 123.411 122.820 -0.634 0.000 2.119 172 A HA -0.087 4.234 4.320 0.000 0.000 0.217 172 A C 1.463 178.759 177.584 -0.480 0.000 1.153 172 A CA 1.063 52.779 52.037 -0.536 0.000 0.692 172 A CB -0.617 18.078 19.000 -0.508 0.000 0.799 172 A HN 0.787 nan 8.150 nan 0.000 0.458 173 Y N -7.426 112.540 120.300 -0.555 0.000 2.648 173 Y HA 0.382 4.932 4.550 0.000 0.000 0.270 173 Y C 1.411 177.257 175.900 -0.090 0.000 1.043 173 Y CA -0.729 57.086 58.100 -0.474 0.000 1.238 173 Y CB -0.325 37.427 38.460 -1.179 0.000 1.385 173 Y HN 0.009 nan 8.280 nan 0.000 0.569 174 Y N 1.709 121.791 120.300 -0.363 0.000 2.165 174 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 174 Y C 2.075 177.946 175.900 -0.048 0.000 1.155 174 Y CA 2.173 60.156 58.100 -0.196 0.000 1.164 174 Y CB -0.132 38.157 38.460 -0.285 0.000 0.978 174 Y HN 0.224 nan 8.280 nan 0.000 0.513 175 L N -0.271 120.973 121.223 0.035 0.000 2.083 175 L HA -0.250 4.090 4.340 0.000 0.000 0.209 175 L C 2.464 179.289 176.870 -0.075 0.000 1.083 175 L CA 1.936 56.778 54.840 0.004 0.000 0.752 175 L CB -0.418 41.658 42.059 0.029 0.000 0.899 175 L HN 0.151 nan 8.230 nan 0.000 0.433 176 K N -0.403 119.938 120.400 -0.099 0.000 2.190 176 K HA -0.003 4.317 4.320 0.000 0.000 0.202 176 K C 1.866 178.224 176.600 -0.404 0.000 1.045 176 K CA 0.695 56.803 56.287 -0.297 0.000 0.976 176 K CB 0.143 32.362 32.500 -0.467 0.000 0.849 176 K HN 0.071 nan 8.250 nan 0.000 0.468 177 F N 1.272 121.186 119.950 -0.061 0.000 2.714 177 F HA 0.155 4.682 4.527 0.000 0.000 0.294 177 F C 0.832 176.523 175.800 -0.182 0.000 1.120 177 F CA -0.279 57.684 58.000 -0.060 0.000 1.398 177 F CB 0.210 39.222 39.000 0.020 0.000 1.120 177 F HN 0.035 nan 8.300 nan 0.000 0.589 178 Q N 0.486 120.104 119.800 -0.303 0.000 1.675 178 Q HA -0.350 3.990 4.340 0.000 0.000 0.365 178 Q C 1.441 177.142 176.000 -0.498 0.000 0.856 178 Q CA 1.828 57.053 55.803 -0.963 0.000 0.832 178 Q CB -1.375 27.010 28.738 -0.588 0.000 3.604 178 Q HN 0.417 nan 8.270 nan 0.000 0.678 179 N N 1.110 119.706 118.700 -0.174 0.000 2.512 179 N HA -0.104 4.637 4.740 0.000 0.000 0.183 179 N C -0.143 175.415 175.510 0.081 0.000 1.073 179 N CA 0.959 54.069 53.050 0.100 0.000 0.911 179 N CB -0.100 38.442 38.487 0.092 0.000 0.964 179 N HN 0.383 nan 8.380 nan 0.000 0.447 180 R N 1.515 122.044 120.500 0.048 0.000 4.576 180 R HA 0.153 4.494 4.340 0.000 0.000 0.185 180 R C 1.278 177.500 176.300 -0.130 0.000 1.837 180 R CA -0.227 55.883 56.100 0.017 0.000 1.520 180 R CB -0.031 30.324 30.300 0.091 0.000 1.403 180 R HN 0.246 nan 8.270 nan 0.000 0.831 181 R N 1.636 121.962 120.500 -0.291 0.000 2.117 181 R HA -0.126 4.214 4.340 0.000 0.000 0.243 181 R C -0.840 175.232 176.300 -0.380 0.000 1.143 181 R CA 1.464 57.191 56.100 -0.622 0.000 0.968 181 R CB -0.501 29.445 30.300 -0.590 0.000 0.863 181 R HN 0.253 nan 8.270 nan 0.000 0.444 182 P HA -0.083 nan 4.420 nan 0.000 0.218 182 P C 0.286 177.517 177.300 -0.114 0.000 1.149 182 P CA 1.181 64.201 63.100 -0.134 0.000 0.817 182 P CB 0.002 31.665 31.700 -0.062 0.000 0.785 183 D N -1.872 118.471 120.400 -0.094 0.000 2.117 183 D HA -0.183 4.458 4.640 0.000 0.000 0.198 183 D C 1.820 177.976 176.300 -0.240 0.000 0.982 183 D CA 1.125 55.118 54.000 -0.011 0.000 0.828 183 D CB -0.939 39.995 40.800 0.223 0.000 0.967 183 D HN 0.215 nan 8.370 nan 0.000 0.464 184 Y N 1.326 121.092 120.300 -0.889 0.000 2.200 184 Y HA -0.102 4.448 4.550 0.000 0.000 0.290 184 Y C 2.077 177.685 175.900 -0.486 0.000 1.137 184 Y CA 1.153 58.510 58.100 -1.239 0.000 1.163 184 Y CB -0.404 37.226 38.460 -1.384 0.000 0.988 184 Y HN -0.104 nan 8.280 nan 0.000 0.518 185 I N 0.330 120.590 120.570 -0.516 0.000 2.286 185 I HA -0.301 3.869 4.170 0.000 0.000 0.248 185 I C 2.264 178.194 176.117 -0.311 0.000 1.115 185 I CA 1.594 62.612 61.300 -0.470 0.000 1.392 185 I CB -0.356 37.464 38.000 -0.300 0.000 1.065 185 I HN 0.180 nan 8.210 nan 0.000 0.418 186 K N 0.238 120.568 120.400 -0.116 0.000 2.103 186 K HA -0.192 4.128 4.320 0.000 0.000 0.204 186 K C 2.041 178.688 176.600 0.078 0.000 1.052 186 K CA 1.073 57.414 56.287 0.091 0.000 0.945 186 K CB -0.073 32.505 32.500 0.130 0.000 0.722 186 K HN 0.047 nan 8.250 nan 0.000 0.443 187 E N 0.649 120.869 120.200 0.033 0.000 2.204 187 E HA -0.157 4.193 4.350 0.000 0.000 0.194 187 E C 1.471 178.048 176.600 -0.038 0.000 0.989 187 E CA 0.718 57.191 56.400 0.122 0.000 0.824 187 E CB -0.202 29.714 29.700 0.360 0.000 0.756 187 E HN 0.225 nan 8.360 nan 0.000 0.477 188 F N -0.804 118.949 119.950 -0.328 0.000 2.202 188 F HA -0.147 4.380 4.527 0.000 0.000 0.301 188 F C 1.333 176.820 175.800 -0.520 0.000 1.082 188 F CA 1.399 59.093 58.000 -0.509 0.000 1.313 188 F CB -0.492 38.121 39.000 -0.644 0.000 1.024 188 F HN 0.105 nan 8.300 nan 0.000 0.495 189 W N 0.580 121.666 121.300 -0.356 0.000 2.421 189 W HA -0.176 4.485 4.660 0.000 0.000 0.270 189 W C 2.052 178.335 176.519 -0.393 0.000 1.233 189 W CA 0.558 57.674 57.345 -0.381 0.000 1.226 189 W CB -0.540 28.840 29.460 -0.132 0.000 1.121 189 W HN -0.040 nan 8.180 nan 0.000 0.579 190 N N 0.131 118.662 118.700 -0.280 0.000 2.354 190 N HA -0.088 4.652 4.740 0.000 0.000 0.179 190 N C 1.480 176.659 175.510 -0.551 0.000 1.021 190 N CA 1.678 54.441 53.050 -0.479 0.000 0.887 190 N CB -0.227 37.647 38.487 -1.023 0.000 0.974 190 N HN 0.213 nan 8.380 nan 0.000 0.437 191 V N -2.393 117.127 119.914 -0.658 0.000 3.276 191 V HA 0.318 4.438 4.120 0.000 0.000 0.319 191 V C 0.467 176.136 176.094 -0.708 0.000 1.427 191 V CA -0.389 61.526 62.300 -0.640 0.000 1.102 191 V CB -0.076 31.308 31.823 -0.732 0.000 1.020 191 V HN -0.263 nan 8.190 nan 0.000 0.456 192 V N 2.810 122.175 119.914 -0.915 0.000 2.521 192 V HA 0.238 4.359 4.120 0.000 0.000 0.286 192 V C 0.612 176.195 176.094 -0.852 0.000 1.034 192 V CA 0.119 61.769 62.300 -1.084 0.000 1.045 192 V CB 0.805 31.704 31.823 -1.538 0.000 0.974 192 V HN 0.588 nan 8.190 nan 0.000 0.480 193 N N 3.994 122.348 118.700 -0.578 0.000 2.448 193 N HA 0.116 4.856 4.740 0.000 0.000 0.250 193 N C 0.491 175.819 175.510 -0.304 0.000 1.136 193 N CA -0.114 52.739 53.050 -0.329 0.000 0.953 193 N CB 0.323 38.718 38.487 -0.153 0.000 1.251 193 N HN 0.704 nan 8.380 nan 0.000 0.502 194 W N 1.728 122.988 121.300 -0.067 0.000 2.467 194 W HA -0.042 4.618 4.660 0.000 0.000 0.275 194 W C 1.409 177.916 176.519 -0.019 0.000 1.239 194 W CA -0.201 57.114 57.345 -0.051 0.000 1.266 194 W CB 0.373 29.792 29.460 -0.068 0.000 1.112 194 W HN 0.435 nan 8.180 nan 0.000 0.576 195 D N 0.199 120.706 120.400 0.178 0.000 2.117 195 D HA -0.194 4.446 4.640 0.000 0.000 0.198 195 D C 1.822 178.190 176.300 0.115 0.000 0.982 195 D CA 1.532 55.608 54.000 0.127 0.000 0.828 195 D CB -0.494 40.358 40.800 0.086 0.000 0.967 195 D HN 0.139 nan 8.370 nan 0.000 0.464 196 E N 0.845 121.095 120.200 0.085 0.000 2.106 196 E HA -0.037 4.313 4.350 0.000 0.000 0.192 196 E C 1.870 178.539 176.600 0.115 0.000 0.984 196 E CA 1.187 57.638 56.400 0.085 0.000 0.806 196 E CB -0.260 29.474 29.700 0.056 0.000 0.750 196 E HN 0.146 nan 8.360 nan 0.000 0.458 197 A N 0.738 123.627 122.820 0.115 0.000 1.902 197 A HA -0.043 4.277 4.320 0.000 0.000 0.217 197 A C 2.425 180.149 177.584 0.233 0.000 1.181 197 A CA 1.994 54.129 52.037 0.164 0.000 0.623 197 A CB -0.970 18.138 19.000 0.179 0.000 0.818 197 A HN 0.373 nan 8.150 nan 0.000 0.443 198 A N -0.223 122.732 122.820 0.225 0.000 1.930 198 A HA 0.208 4.528 4.320 0.000 0.000 0.217 198 A C 2.478 180.214 177.584 0.254 0.000 1.175 198 A CA 1.910 54.089 52.037 0.237 0.000 0.627 198 A CB -0.927 18.176 19.000 0.173 0.000 0.815 198 A HN 1.019 nan 8.150 nan 0.000 0.443 199 A N -0.049 122.886 122.820 0.190 0.000 1.902 199 A HA -0.158 4.163 4.320 0.000 0.000 0.217 199 A C 2.246 179.942 177.584 0.186 0.000 1.181 199 A CA 1.510 53.642 52.037 0.158 0.000 0.623 199 A CB -0.424 18.650 19.000 0.124 0.000 0.818 199 A HN 0.554 nan 8.150 nan 0.000 0.443 200 R N -2.158 118.483 120.500 0.235 0.000 2.115 200 R HA -0.026 4.314 4.340 0.000 0.000 0.226 200 R C 1.955 178.496 176.300 0.402 0.000 1.100 200 R CA 1.325 57.618 56.100 0.323 0.000 0.980 200 R CB -0.409 30.058 30.300 0.278 0.000 0.875 200 R HN 0.579 nan 8.270 nan 0.000 0.445 201 F N 1.532 121.607 119.950 0.208 0.000 2.186 201 F HA -0.061 4.466 4.527 0.000 0.000 0.299 201 F C 2.189 178.055 175.800 0.110 0.000 1.090 201 F CA 1.146 59.251 58.000 0.174 0.000 1.307 201 F CB -0.256 38.822 39.000 0.130 0.000 1.019 201 F HN -0.050 nan 8.300 nan 0.000 0.489 202 A N 0.173 123.024 122.820 0.053 0.000 1.930 202 A HA 0.053 4.373 4.320 0.000 0.000 0.217 202 A C 2.373 179.898 177.584 -0.099 0.000 1.175 202 A CA 1.497 53.495 52.037 -0.065 0.000 0.627 202 A CB -1.415 17.615 19.000 0.049 0.000 0.815 202 A HN 0.454 nan 8.150 nan 0.000 0.443 203 A N -1.401 121.401 122.820 -0.030 0.000 1.897 203 A HA 0.071 4.391 4.320 0.000 0.000 0.215 203 A C 1.484 178.957 177.584 -0.185 0.000 1.181 203 A CA 1.768 53.767 52.037 -0.064 0.000 0.620 203 A CB -0.272 18.734 19.000 0.011 0.000 0.821 203 A HN 0.511 nan 8.150 nan 0.000 0.443 204 K N -3.110 117.145 120.400 -0.241 0.000 3.606 204 K HA -0.223 4.097 4.320 0.000 0.000 0.289 204 K C 0.060 176.024 176.600 -1.060 0.000 1.221 204 K CA 1.933 57.935 56.287 -0.476 0.000 1.028 204 K CB -0.990 31.312 32.500 -0.329 0.000 1.299 204 K HN 0.490 nan 8.250 nan 0.000 0.454 205 K N 0.000 119.843 120.400 -0.928 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.788 56.287 -0.832 0.000 0.838 205 K CB 0.000 32.279 32.500 -0.369 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543