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 1i0h_1_B 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 HAYFLKFQNR 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 0.000 174.661 174.600 0.101 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 Y N 2.566 122.887 120.300 0.036 0.000 2.578 2 Y HA 0.486 5.035 4.550 -0.001 0.000 0.339 2 Y C 1.606 177.485 175.900 -0.035 0.000 1.231 2 Y CA 0.314 58.431 58.100 0.029 0.000 1.461 2 Y CB 0.478 38.887 38.460 -0.085 0.000 1.323 2 Y HN 0.944 nan 8.280 nan 0.000 0.590 3 T N 0.007 114.657 114.554 0.161 0.000 2.916 3 T HA 0.524 4.873 4.350 -0.001 0.000 0.292 3 T C -0.880 173.812 174.700 -0.013 0.000 1.055 3 T CA -1.132 60.995 62.100 0.046 0.000 1.009 3 T CB 1.676 70.581 68.868 0.062 0.000 1.118 3 T HN 0.399 nan 8.240 nan 0.000 0.497 4 L N 3.682 124.849 121.223 -0.093 0.000 2.477 4 L HA 0.386 4.725 4.340 -0.001 0.000 0.272 4 L C -2.044 174.826 176.870 -0.000 0.000 1.157 4 L CA -1.321 53.415 54.840 -0.174 0.000 0.889 4 L CB -0.101 41.796 42.059 -0.270 0.000 1.158 4 L HN 0.524 nan 8.230 nan 0.000 0.473 5 P HA 0.178 nan 4.420 nan 0.000 0.280 5 P C -0.854 176.562 177.300 0.193 0.000 1.244 5 P CA -0.477 62.732 63.100 0.181 0.000 0.784 5 P CB 0.855 32.722 31.700 0.278 0.000 0.913 6 S N 3.396 119.144 115.700 0.080 0.000 2.558 6 S HA 0.135 4.604 4.470 -0.001 0.000 0.288 6 S C 0.676 175.169 174.600 -0.179 0.000 1.318 6 S CA -0.633 57.552 58.200 -0.025 0.000 1.056 6 S CB -0.108 63.059 63.200 -0.054 0.000 0.853 6 S HN 0.327 nan 8.310 nan 0.000 0.505 7 L N 2.386 123.334 121.223 -0.459 0.000 2.464 7 L HA 0.261 4.601 4.340 -0.001 0.000 0.264 7 L C -1.265 175.257 176.870 -0.580 0.000 1.199 7 L CA -1.816 52.608 54.840 -0.693 0.000 0.818 7 L CB 0.085 41.521 42.059 -1.037 0.000 1.102 7 L HN 0.545 nan 8.230 nan 0.000 0.473 8 P HA 0.041 nan 4.420 nan 0.000 0.245 8 P C -1.299 175.793 177.300 -0.348 0.000 1.212 8 P CA 0.651 63.493 63.100 -0.429 0.000 0.774 8 P CB 0.064 31.624 31.700 -0.234 0.000 0.999 9 Y N -3.735 116.488 120.300 -0.129 0.000 2.725 9 Y HA 0.716 5.266 4.550 -0.001 0.000 0.333 9 Y C -0.461 175.309 175.900 -0.217 0.000 1.242 9 Y CA -2.843 55.182 58.100 -0.125 0.000 1.059 9 Y CB -0.004 38.412 38.460 -0.074 0.000 1.306 9 Y HN -0.180 nan 8.280 nan 0.000 0.454 10 A N 0.175 123.042 122.820 0.078 0.000 2.406 10 A HA 0.311 4.631 4.320 -0.001 0.000 0.243 10 A C -0.041 177.569 177.584 0.042 0.000 1.082 10 A CA -0.258 51.747 52.037 -0.054 0.000 0.786 10 A CB -0.278 18.721 19.000 -0.002 0.000 1.029 10 A HN 0.805 nan 8.150 nan 0.000 0.495 11 Y N 0.429 120.783 120.300 0.090 0.000 2.315 11 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 11 Y C 1.875 177.833 175.900 0.096 0.000 1.154 11 Y CA 1.986 60.142 58.100 0.094 0.000 1.229 11 Y CB -0.225 38.271 38.460 0.060 0.000 0.980 11 Y HN 0.780 nan 8.280 nan 0.000 0.540 12 D N -1.226 119.292 120.400 0.197 0.000 2.328 12 D HA 0.128 4.767 4.640 -0.001 0.000 0.221 12 D C 1.648 177.981 176.300 0.054 0.000 1.072 12 D CA 0.634 54.707 54.000 0.122 0.000 0.850 12 D CB -0.436 40.419 40.800 0.091 0.000 0.922 12 D HN 0.165 nan 8.370 nan 0.000 0.516 13 A N 0.250 123.085 122.820 0.024 0.000 2.168 13 A HA 0.100 4.420 4.320 -0.001 0.000 0.215 13 A C 1.921 179.419 177.584 -0.144 0.000 1.152 13 A CA 0.448 52.442 52.037 -0.072 0.000 0.716 13 A CB -0.430 18.511 19.000 -0.099 0.000 0.794 13 A HN 0.355 nan 8.150 nan 0.000 0.465 14 L N -0.320 120.841 121.223 -0.102 0.000 2.728 14 L HA 0.156 4.496 4.340 -0.001 0.000 0.238 14 L C -0.023 176.852 176.870 0.008 0.000 1.143 14 L CA -0.400 54.395 54.840 -0.076 0.000 0.937 14 L CB -0.014 42.000 42.059 -0.076 0.000 1.225 14 L HN 0.183 nan 8.230 nan 0.000 0.507 15 E N 2.378 122.572 120.200 -0.010 0.000 2.415 15 E HA 0.031 4.381 4.350 -0.001 0.000 0.262 15 E C -1.674 174.776 176.600 -0.251 0.000 1.038 15 E CA -1.167 55.193 56.400 -0.066 0.000 0.921 15 E CB 0.648 30.333 29.700 -0.025 0.000 0.950 15 E HN -0.010 nan 8.360 nan 0.000 0.438 16 P HA 0.080 nan 4.420 nan 0.000 0.254 16 P C 0.322 177.498 177.300 -0.207 0.000 1.494 16 P CA 0.359 63.290 63.100 -0.281 0.000 0.961 16 P CB 0.256 31.817 31.700 -0.232 0.000 1.493 17 H N -0.665 118.487 119.070 0.136 0.000 2.337 17 H HA 0.187 4.743 4.556 -0.001 0.000 0.311 17 H C 0.356 176.023 175.328 0.564 0.000 1.054 17 H CA 0.589 56.775 56.048 0.229 0.000 1.385 17 H CB -0.320 29.447 29.762 0.008 0.000 1.437 17 H HN 0.085 nan 8.280 nan 0.000 0.553 18 F N 3.272 123.413 119.950 0.318 0.000 2.436 18 F HA 0.175 4.702 4.527 -0.001 0.000 0.340 18 F C 0.472 176.409 175.800 0.227 0.000 1.113 18 F CA -2.143 56.067 58.000 0.349 0.000 1.022 18 F CB 0.970 40.178 39.000 0.347 0.000 1.128 18 F HN 0.104 nan 8.300 nan 0.000 0.466 19 D N 2.822 123.432 120.400 0.351 0.000 2.345 19 D HA 0.052 4.692 4.640 -0.001 0.000 0.247 19 D C 0.850 177.267 176.300 0.195 0.000 1.108 19 D CA -0.337 53.778 54.000 0.191 0.000 0.894 19 D CB 1.679 42.532 40.800 0.090 0.000 1.203 19 D HN 0.601 nan 8.370 nan 0.000 0.430 20 K N 1.698 122.187 120.400 0.149 0.000 2.044 20 K HA -0.309 4.010 4.320 -0.001 0.000 0.210 20 K C 1.938 178.595 176.600 0.095 0.000 1.049 20 K CA 1.574 57.950 56.287 0.148 0.000 0.927 20 K CB -0.017 32.553 32.500 0.117 0.000 0.713 20 K HN 0.567 nan 8.250 nan 0.000 0.443 21 Q N -0.201 119.637 119.800 0.062 0.000 2.050 21 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 21 Q C 1.801 177.823 176.000 0.036 0.000 0.980 21 Q CA 2.328 58.144 55.803 0.022 0.000 0.840 21 Q CB -0.043 28.709 28.738 0.024 0.000 0.898 21 Q HN 0.346 nan 8.270 nan 0.000 0.424 22 T N 0.910 115.520 114.554 0.093 0.000 2.684 22 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 22 T C 1.773 176.610 174.700 0.229 0.000 1.036 22 T CA 1.496 63.680 62.100 0.140 0.000 1.148 22 T CB -0.116 68.840 68.868 0.147 0.000 0.863 22 T HN 0.284 nan 8.240 nan 0.000 0.436 23 M N 0.959 120.713 119.600 0.257 0.000 2.106 23 M HA -0.119 4.361 4.480 -0.001 0.000 0.259 23 M C 2.311 178.644 176.300 0.054 0.000 1.068 23 M CA 1.586 57.074 55.300 0.313 0.000 1.100 23 M CB -1.071 31.758 32.600 0.382 0.000 1.351 23 M HN 0.374 nan 8.290 nan 0.000 0.404 24 E N 0.596 120.623 120.200 -0.289 0.000 2.047 24 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 24 E C 2.005 178.470 176.600 -0.226 0.000 0.987 24 E CA 1.020 56.954 56.400 -0.776 0.000 0.799 24 E CB 0.004 29.227 29.700 -0.795 0.000 0.752 24 E HN 0.478 nan 8.360 nan 0.000 0.449 25 I N 0.086 120.637 120.570 -0.032 0.000 2.202 25 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 25 I C 2.553 178.838 176.117 0.279 0.000 1.091 25 I CA 1.538 62.891 61.300 0.087 0.000 1.368 25 I CB -0.501 37.566 38.000 0.111 0.000 1.058 25 I HN 0.307 nan 8.210 nan 0.000 0.410 26 H N -0.256 118.939 119.070 0.209 0.000 2.352 26 H HA -0.264 4.291 4.556 -0.001 0.000 0.299 26 H C 2.448 178.064 175.328 0.480 0.000 1.097 26 H CA 1.888 58.121 56.048 0.309 0.000 1.311 26 H CB 0.066 30.108 29.762 0.465 0.000 1.377 26 H HN 0.402 nan 8.280 nan 0.000 0.504 27 H N -0.463 118.788 119.070 0.302 0.000 2.284 27 H HA -0.101 4.455 4.556 -0.001 0.000 0.304 27 H C 2.250 177.665 175.328 0.146 0.000 1.069 27 H CA 1.912 58.054 56.048 0.158 0.000 1.327 27 H CB 0.072 29.754 29.762 -0.133 0.000 1.387 27 H HN 0.511 nan 8.280 nan 0.000 0.498 28 T N -1.511 113.030 114.554 -0.021 0.000 3.067 28 T HA 0.036 4.386 4.350 -0.001 0.000 0.261 28 T C 1.581 176.218 174.700 -0.106 0.000 1.110 28 T CA 0.332 62.344 62.100 -0.147 0.000 1.113 28 T CB 0.289 69.109 68.868 -0.079 0.000 0.917 28 T HN 0.111 nan 8.240 nan 0.000 0.499 29 K N 0.707 121.082 120.400 -0.043 0.000 2.274 29 K HA 0.256 4.575 4.320 -0.001 0.000 0.219 29 K C 2.194 178.665 176.600 -0.214 0.000 1.058 29 K CA 0.921 57.116 56.287 -0.152 0.000 0.920 29 K CB -0.909 31.463 32.500 -0.213 0.000 1.124 29 K HN 0.393 nan 8.250 nan 0.000 0.464 30 H N 0.275 119.248 119.070 -0.161 0.000 2.321 30 H HA -0.041 4.514 4.556 -0.002 0.000 0.300 30 H C 2.175 177.317 175.328 -0.311 0.000 1.087 30 H CA 2.094 57.939 56.048 -0.338 0.000 1.319 30 H CB -0.419 29.069 29.762 -0.458 0.000 1.379 30 H HN 0.438 nan 8.280 nan 0.000 0.501 31 H N -0.089 118.961 119.070 -0.033 0.000 2.353 31 H HA -0.191 4.365 4.556 -0.001 0.000 0.300 31 H C 2.296 177.623 175.328 -0.003 0.000 1.090 31 H CA 1.049 57.118 56.048 0.036 0.000 1.327 31 H CB 0.340 30.293 29.762 0.318 0.000 1.383 31 H HN 0.255 nan 8.280 nan 0.000 0.508 32 Q N 0.257 120.044 119.800 -0.022 0.000 2.112 32 Q HA -0.137 4.203 4.340 -0.001 0.000 0.206 32 Q C 2.203 178.139 176.000 -0.106 0.000 0.987 32 Q CA 2.469 58.196 55.803 -0.127 0.000 0.858 32 Q CB -0.386 28.257 28.738 -0.159 0.000 0.905 32 Q HN 0.375 nan 8.270 nan 0.000 0.420 33 T N -0.194 114.250 114.554 -0.182 0.000 2.788 33 T HA -0.138 4.212 4.350 -0.001 0.000 0.268 33 T C 1.091 175.704 174.700 -0.145 0.000 1.044 33 T CA 1.427 63.394 62.100 -0.223 0.000 1.139 33 T CB -0.398 68.251 68.868 -0.366 0.000 0.867 33 T HN 0.344 nan 8.240 nan 0.000 0.454 34 Y N 1.054 121.373 120.300 0.033 0.000 2.181 34 Y HA -0.068 4.481 4.550 -0.000 0.000 0.288 34 Y C 2.578 178.525 175.900 0.079 0.000 1.146 34 Y CA -0.200 57.949 58.100 0.082 0.000 1.164 34 Y CB -1.243 37.297 38.460 0.133 0.000 0.982 34 Y HN 0.003 nan 8.280 nan 0.000 0.515 35 V N 0.666 120.673 119.914 0.155 0.000 2.287 35 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 35 V C 2.018 178.143 176.094 0.052 0.000 1.053 35 V CA 2.204 64.497 62.300 -0.011 0.000 1.027 35 V CB -0.626 31.090 31.823 -0.179 0.000 0.646 35 V HN 0.434 nan 8.190 nan 0.000 0.447 36 N N 0.583 119.291 118.700 0.013 0.000 2.106 36 N HA -0.115 4.624 4.740 -0.001 0.000 0.188 36 N C 1.657 177.182 175.510 0.025 0.000 1.029 36 N CA 1.398 54.447 53.050 -0.001 0.000 0.848 36 N CB -0.587 37.880 38.487 -0.033 0.000 1.007 36 N HN 0.460 nan 8.380 nan 0.000 0.423 37 N N 0.810 119.542 118.700 0.054 0.000 2.270 37 N HA 0.027 4.766 4.740 -0.001 0.000 0.181 37 N C 1.577 177.143 175.510 0.094 0.000 1.016 37 N CA 0.841 53.933 53.050 0.069 0.000 0.870 37 N CB -0.300 38.239 38.487 0.088 0.000 0.979 37 N HN 0.211 nan 8.380 nan 0.000 0.431 38 A N 1.587 124.499 122.820 0.152 0.000 1.877 38 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 38 A C 2.057 179.655 177.584 0.023 0.000 1.186 38 A CA 1.304 53.441 52.037 0.166 0.000 0.620 38 A CB -0.496 18.742 19.000 0.396 0.000 0.822 38 A HN 0.198 nan 8.150 nan 0.000 0.443 39 N N 0.487 119.178 118.700 -0.015 0.000 2.104 39 N HA -0.136 4.603 4.740 -0.001 0.000 0.190 39 N C 1.882 177.358 175.510 -0.057 0.000 1.024 39 N CA 1.617 54.603 53.050 -0.106 0.000 0.853 39 N CB -0.593 37.851 38.487 -0.072 0.000 1.008 39 N HN 0.475 nan 8.380 nan 0.000 0.424 40 A N 0.763 123.573 122.820 -0.017 0.000 1.902 40 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 40 A C 2.274 179.856 177.584 -0.004 0.000 1.181 40 A CA 1.962 53.993 52.037 -0.009 0.000 0.623 40 A CB -0.754 18.248 19.000 0.002 0.000 0.818 40 A HN 0.325 nan 8.150 nan 0.000 0.443 41 A N -0.981 121.842 122.820 0.006 0.000 2.066 41 A HA 0.218 4.537 4.320 -0.001 0.000 0.218 41 A C 1.946 179.531 177.584 0.001 0.000 1.157 41 A CA 1.024 53.067 52.037 0.010 0.000 0.670 41 A CB -0.371 18.644 19.000 0.025 0.000 0.804 41 A HN 0.448 nan 8.150 nan 0.000 0.453 42 L N -1.071 120.138 121.223 -0.023 0.000 2.509 42 L HA 0.020 4.359 4.340 -0.001 0.000 0.222 42 L C 2.259 179.122 176.870 -0.013 0.000 1.123 42 L CA 0.634 55.459 54.840 -0.024 0.000 0.856 42 L CB -0.140 41.854 42.059 -0.108 0.000 0.985 42 L HN 0.532 nan 8.230 nan 0.000 0.456 43 E N 0.658 120.846 120.200 -0.020 0.000 2.118 43 E HA -0.255 4.095 4.350 -0.001 0.000 0.195 43 E C 1.979 178.582 176.600 0.006 0.000 0.992 43 E CA 1.626 58.017 56.400 -0.014 0.000 0.804 43 E CB 0.130 29.821 29.700 -0.014 0.000 0.741 43 E HN 0.475 nan 8.360 nan 0.000 0.458 44 S N -0.369 115.341 115.700 0.018 0.000 2.603 44 S HA 0.059 4.528 4.470 -0.001 0.000 0.220 44 S C 0.793 175.423 174.600 0.050 0.000 0.967 44 S CA -0.098 58.119 58.200 0.028 0.000 0.920 44 S CB 0.007 63.224 63.200 0.027 0.000 0.773 44 S HN 0.198 nan 8.310 nan 0.000 0.529 45 L N 1.167 122.432 121.223 0.070 0.000 2.581 45 L HA 0.400 4.739 4.340 -0.001 0.000 0.241 45 L C -2.256 174.666 176.870 0.088 0.000 1.265 45 L CA -1.897 53.023 54.840 0.133 0.000 0.954 45 L CB 1.411 43.629 42.059 0.264 0.000 1.269 45 L HN -0.008 nan 8.230 nan 0.000 0.475 46 P HA -0.216 nan 4.420 nan 0.000 0.218 46 P C 1.308 178.575 177.300 -0.056 0.000 1.146 46 P CA 1.080 64.173 63.100 -0.011 0.000 0.813 46 P CB 0.204 31.891 31.700 -0.020 0.000 0.778 47 E N -1.358 118.761 120.200 -0.135 0.000 2.511 47 E HA -0.072 4.277 4.350 -0.001 0.000 0.196 47 E C 0.698 176.997 176.600 -0.501 0.000 1.066 47 E CA 0.946 57.145 56.400 -0.334 0.000 0.871 47 E CB -0.602 28.817 29.700 -0.468 0.000 0.863 47 E HN 0.282 nan 8.360 nan 0.000 0.520 48 F N 0.078 120.031 119.950 0.005 0.000 2.819 48 F HA 0.428 4.955 4.527 -0.001 0.000 0.325 48 F C 2.306 178.105 175.800 -0.001 0.000 1.041 48 F CA 0.165 58.174 58.000 0.015 0.000 1.184 48 F CB -0.099 38.912 39.000 0.018 0.000 1.019 48 F HN 0.059 nan 8.300 nan 0.000 0.590 49 A N 0.153 123.044 122.820 0.118 0.000 2.019 49 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 49 A C 1.667 179.232 177.584 -0.032 0.000 1.164 49 A CA 1.799 53.830 52.037 -0.010 0.000 0.644 49 A CB -0.472 18.508 19.000 -0.033 0.000 0.805 49 A HN 0.317 nan 8.150 nan 0.000 0.449 50 N N -0.585 118.137 118.700 0.037 0.000 2.203 50 N HA 0.236 4.975 4.740 -0.001 0.000 0.207 50 N C -0.212 175.365 175.510 0.112 0.000 1.130 50 N CA -0.003 53.084 53.050 0.060 0.000 0.861 50 N CB 0.306 38.813 38.487 0.033 0.000 1.005 50 N HN 0.400 nan 8.380 nan 0.000 0.507 51 L N 1.661 122.973 121.223 0.147 0.000 2.436 51 L HA 0.322 4.662 4.340 -0.001 0.000 0.265 51 L C -1.923 175.088 176.870 0.234 0.000 1.168 51 L CA -1.582 53.358 54.840 0.167 0.000 0.815 51 L CB -0.214 41.954 42.059 0.181 0.000 1.109 51 L HN -0.248 nan 8.230 nan 0.000 0.462 52 P HA -0.077 nan 4.420 nan 0.000 0.266 52 P C 0.691 178.080 177.300 0.149 0.000 1.195 52 P CA 0.017 63.209 63.100 0.153 0.000 0.768 52 P CB 0.771 32.523 31.700 0.086 0.000 0.838 53 V N 3.368 123.309 119.914 0.046 0.000 2.490 53 V HA -0.229 3.890 4.120 -0.001 0.000 0.250 53 V C 1.980 178.050 176.094 -0.040 0.000 1.061 53 V CA 2.258 64.525 62.300 -0.054 0.000 1.064 53 V CB -0.903 30.633 31.823 -0.478 0.000 0.670 53 V HN 0.685 nan 8.190 nan 0.000 0.461 54 E N -0.302 119.864 120.200 -0.057 0.000 2.274 54 E HA -0.291 4.059 4.350 -0.001 0.000 0.194 54 E C 1.977 178.582 176.600 0.008 0.000 0.996 54 E CA 1.621 57.996 56.400 -0.042 0.000 0.840 54 E CB -0.316 29.366 29.700 -0.030 0.000 0.772 54 E HN 0.830 nan 8.360 nan 0.000 0.491 55 E N 0.569 120.796 120.200 0.045 0.000 2.076 55 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 55 E C 2.210 178.861 176.600 0.086 0.000 0.979 55 E CA 0.477 56.917 56.400 0.068 0.000 0.807 55 E CB -0.008 29.744 29.700 0.086 0.000 0.761 55 E HN 0.209 nan 8.360 nan 0.000 0.454 56 L N 1.783 123.077 121.223 0.118 0.000 2.079 56 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 56 L C 2.218 179.118 176.870 0.050 0.000 1.081 56 L CA 1.653 56.570 54.840 0.129 0.000 0.752 56 L CB -0.532 41.644 42.059 0.196 0.000 0.896 56 L HN 0.403 nan 8.230 nan 0.000 0.433 57 I N -3.088 117.495 120.570 0.021 0.000 3.176 57 I HA -0.064 4.105 4.170 -0.001 0.000 0.275 57 I C 1.721 177.822 176.117 -0.026 0.000 1.298 57 I CA 1.194 62.481 61.300 -0.021 0.000 1.445 57 I CB -1.075 36.889 38.000 -0.059 0.000 1.075 57 I HN 0.391 nan 8.210 nan 0.000 0.482 58 T N -2.480 112.072 114.554 -0.002 0.000 3.107 58 T HA 0.209 4.558 4.350 -0.001 0.000 0.249 58 T C 1.197 175.907 174.700 0.017 0.000 1.096 58 T CA 0.045 62.147 62.100 0.002 0.000 1.012 58 T CB -0.155 68.721 68.868 0.014 0.000 0.977 58 T HN 0.470 nan 8.240 nan 0.000 0.527 59 K N 0.239 120.652 120.400 0.021 0.000 2.469 59 K HA 0.438 4.757 4.320 -0.001 0.000 0.204 59 K C 1.249 177.827 176.600 -0.036 0.000 1.047 59 K CA -0.187 56.123 56.287 0.039 0.000 1.072 59 K CB 0.331 32.909 32.500 0.130 0.000 0.863 59 K HN 0.243 nan 8.250 nan 0.000 0.530 60 L N 1.008 122.199 121.223 -0.054 0.000 2.131 60 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 60 L C 1.263 178.085 176.870 -0.079 0.000 1.092 60 L CA 1.147 55.932 54.840 -0.093 0.000 0.759 60 L CB -0.213 41.810 42.059 -0.059 0.000 0.903 60 L HN 0.227 nan 8.230 nan 0.000 0.435 61 D N -0.491 119.888 120.400 -0.034 0.000 2.371 61 D HA -0.112 4.528 4.640 -0.001 0.000 0.221 61 D C 2.072 178.373 176.300 0.001 0.000 0.986 61 D CA 0.610 54.602 54.000 -0.014 0.000 0.899 61 D CB 0.135 40.936 40.800 0.002 0.000 0.902 61 D HN 0.403 nan 8.370 nan 0.000 0.530 62 Q N -0.022 119.782 119.800 0.006 0.000 2.398 62 Q HA 0.102 4.441 4.340 -0.001 0.000 0.204 62 Q C 1.036 177.073 176.000 0.062 0.000 0.932 62 Q CA 0.068 55.923 55.803 0.088 0.000 0.916 62 Q CB 0.762 29.635 28.738 0.224 0.000 1.024 62 Q HN 0.349 nan 8.270 nan 0.000 0.504 63 L N 1.854 122.995 121.223 -0.137 0.000 2.472 63 L HA 0.138 4.478 4.340 -0.001 0.000 0.260 63 L C -1.927 174.922 176.870 -0.036 0.000 1.209 63 L CA -1.781 52.928 54.840 -0.217 0.000 0.817 63 L CB -0.355 41.513 42.059 -0.318 0.000 1.106 63 L HN -0.074 nan 8.230 nan 0.000 0.479 64 P HA 0.006 nan 4.420 nan 0.000 0.269 64 P C 0.041 177.339 177.300 -0.003 0.000 1.209 64 P CA -0.073 63.040 63.100 0.021 0.000 0.776 64 P CB 0.710 32.432 31.700 0.036 0.000 0.876 65 A N 3.341 126.165 122.820 0.007 0.000 1.927 65 A HA -0.250 4.069 4.320 -0.001 0.000 0.220 65 A C 1.661 179.245 177.584 0.001 0.000 1.185 65 A CA 2.315 54.354 52.037 0.003 0.000 0.639 65 A CB -1.328 17.678 19.000 0.009 0.000 0.820 65 A HN 0.709 nan 8.150 nan 0.000 0.451 66 D N -1.696 118.707 120.400 0.005 0.000 2.363 66 D HA -0.049 4.591 4.640 -0.001 0.000 0.226 66 D C 1.127 177.429 176.300 0.003 0.000 1.020 66 D CA 0.635 54.639 54.000 0.007 0.000 0.892 66 D CB -0.069 40.738 40.800 0.012 0.000 0.900 66 D HN 0.349 nan 8.370 nan 0.000 0.531 67 K N 0.354 120.748 120.400 -0.010 0.000 2.380 67 K HA 0.146 4.465 4.320 -0.001 0.000 0.198 67 K C 1.765 178.345 176.600 -0.033 0.000 1.070 67 K CA -0.139 56.135 56.287 -0.021 0.000 1.040 67 K CB 0.731 33.205 32.500 -0.043 0.000 0.903 67 K HN 0.104 nan 8.250 nan 0.000 0.549 68 K N 0.607 120.987 120.400 -0.033 0.000 2.057 68 K HA -0.070 4.250 4.320 -0.001 0.000 0.207 68 K C 1.904 178.497 176.600 -0.011 0.000 1.049 68 K CA 1.674 57.939 56.287 -0.038 0.000 0.931 68 K CB -0.003 32.481 32.500 -0.028 0.000 0.714 68 K HN -0.015 nan 8.250 nan 0.000 0.440 69 T N 0.806 115.365 114.554 0.008 0.000 2.770 69 T HA -0.094 4.255 4.350 -0.001 0.000 0.263 69 T C 1.881 176.607 174.700 0.043 0.000 1.039 69 T CA 0.993 63.109 62.100 0.028 0.000 1.142 69 T CB -0.171 68.717 68.868 0.034 0.000 0.868 69 T HN 0.022 nan 8.240 nan 0.000 0.435 70 V N 1.117 121.056 119.914 0.041 0.000 2.490 70 V HA -0.045 4.075 4.120 -0.001 0.000 0.250 70 V C 2.119 178.254 176.094 0.069 0.000 1.061 70 V CA 1.539 63.876 62.300 0.061 0.000 1.064 70 V CB -0.408 31.446 31.823 0.052 0.000 0.670 70 V HN 0.458 nan 8.190 nan 0.000 0.461 71 L N -0.463 120.783 121.223 0.039 0.000 2.209 71 L HA -0.000 4.339 4.340 -0.001 0.000 0.207 71 L C 2.663 179.557 176.870 0.041 0.000 1.094 71 L CA 1.437 56.304 54.840 0.046 0.000 0.790 71 L CB -0.607 41.451 42.059 -0.002 0.000 0.932 71 L HN 0.297 nan 8.230 nan 0.000 0.447 72 R N 0.692 121.204 120.500 0.020 0.000 2.112 72 R HA -0.229 4.111 4.340 -0.001 0.000 0.242 72 R C 2.016 178.337 176.300 0.034 0.000 1.137 72 R CA 2.238 58.349 56.100 0.018 0.000 0.944 72 R CB -0.158 30.153 30.300 0.020 0.000 0.857 72 R HN 0.365 nan 8.270 nan 0.000 0.435 73 N N 0.248 118.988 118.700 0.067 0.000 2.106 73 N HA -0.103 4.637 4.740 -0.001 0.000 0.188 73 N C 1.275 176.816 175.510 0.052 0.000 1.029 73 N CA 1.380 54.487 53.050 0.094 0.000 0.848 73 N CB -0.370 38.210 38.487 0.155 0.000 1.007 73 N HN 0.374 nan 8.380 nan 0.000 0.423 74 N N 0.403 119.169 118.700 0.111 0.000 2.387 74 N HA 0.100 4.840 4.740 -0.001 0.000 0.176 74 N C 1.555 177.159 175.510 0.156 0.000 1.022 74 N CA 0.563 53.719 53.050 0.176 0.000 0.883 74 N CB 0.085 38.724 38.487 0.254 0.000 1.019 74 N HN 0.132 nan 8.380 nan 0.000 0.435 75 A N 1.132 124.047 122.820 0.159 0.000 1.930 75 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 75 A C 2.302 179.895 177.584 0.014 0.000 1.175 75 A CA 1.767 53.903 52.037 0.164 0.000 0.627 75 A CB -1.097 18.017 19.000 0.190 0.000 0.815 75 A HN 0.321 nan 8.150 nan 0.000 0.443 76 G N -0.229 108.546 108.800 -0.041 0.000 2.476 76 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.218 76 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.218 76 G C 1.568 176.336 174.900 -0.220 0.000 1.164 76 G CA 1.335 46.359 45.100 -0.127 0.000 0.768 76 G HN 0.705 nan 8.290 nan 0.000 0.560 77 G N -0.149 108.452 108.800 -0.331 0.000 2.440 77 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.218 77 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.218 77 G C 1.664 176.486 174.900 -0.129 0.000 1.154 77 G CA 1.492 46.216 45.100 -0.627 0.000 0.767 77 G HN 0.550 nan 8.290 nan 0.000 0.552 78 H N 1.339 120.356 119.070 -0.088 0.000 2.326 78 H HA 0.170 4.725 4.556 -0.001 0.000 0.301 78 H C 2.666 177.963 175.328 -0.051 0.000 1.081 78 H CA 1.662 57.750 56.048 0.067 0.000 1.334 78 H CB -0.549 29.229 29.762 0.026 0.000 1.385 78 H HN 0.260 nan 8.280 nan 0.000 0.504 79 A N 0.741 123.419 122.820 -0.235 0.000 1.877 79 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 79 A C 2.289 179.683 177.584 -0.317 0.000 1.186 79 A CA 1.803 53.651 52.037 -0.316 0.000 0.620 79 A CB -0.442 18.406 19.000 -0.253 0.000 0.822 79 A HN 0.538 nan 8.150 nan 0.000 0.443 80 N N -0.604 117.852 118.700 -0.406 0.000 2.142 80 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 80 N C 1.534 176.633 175.510 -0.685 0.000 1.023 80 N CA 1.730 54.360 53.050 -0.700 0.000 0.852 80 N CB -0.681 37.034 38.487 -1.288 0.000 0.998 80 N HN 0.724 nan 8.380 nan 0.000 0.424 81 H N 0.139 118.905 119.070 -0.506 0.000 2.389 81 H HA 0.128 4.684 4.556 -0.001 0.000 0.299 81 H C 2.135 177.077 175.328 -0.642 0.000 1.081 81 H CA 1.441 57.090 56.048 -0.664 0.000 1.345 81 H CB -0.042 29.143 29.762 -0.962 0.000 1.393 81 H HN 0.100 nan 8.280 nan 0.000 0.520 82 S N 0.308 115.920 115.700 -0.147 0.000 2.359 82 S HA -0.168 4.301 4.470 -0.001 0.000 0.224 82 S C 2.173 176.794 174.600 0.036 0.000 1.035 82 S CA 1.235 59.507 58.200 0.121 0.000 1.018 82 S CB -0.395 62.814 63.200 0.014 0.000 0.876 82 S HN 0.330 nan 8.310 nan 0.000 0.448 83 L N 0.180 121.365 121.223 -0.064 0.000 2.017 83 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 83 L C 2.201 179.119 176.870 0.080 0.000 1.073 83 L CA 1.493 56.335 54.840 0.004 0.000 0.745 83 L CB -0.353 41.693 42.059 -0.021 0.000 0.894 83 L HN 0.240 nan 8.230 nan 0.000 0.432 84 F N 0.067 119.898 119.950 -0.198 0.000 2.091 84 F HA -0.271 4.255 4.527 -0.002 0.000 0.299 84 F C 1.906 177.719 175.800 0.022 0.000 1.103 84 F CA 1.750 59.670 58.000 -0.135 0.000 1.228 84 F CB -0.842 37.970 39.000 -0.314 0.000 0.984 84 F HN 0.163 nan 8.300 nan 0.000 0.477 85 W N 0.388 121.821 121.300 0.221 0.000 2.358 85 W HA -0.157 4.502 4.660 -0.001 0.000 0.303 85 W C 2.353 178.929 176.519 0.095 0.000 1.208 85 W CA 0.916 58.330 57.345 0.115 0.000 1.274 85 W CB -0.551 28.963 29.460 0.090 0.000 1.138 85 W HN -0.125 nan 8.180 nan 0.000 0.515 86 K N -0.156 120.410 120.400 0.276 0.000 2.366 86 K HA 0.021 4.341 4.320 -0.001 0.000 0.198 86 K C 2.020 178.703 176.600 0.138 0.000 1.044 86 K CA 0.952 57.349 56.287 0.184 0.000 0.973 86 K CB -0.350 32.233 32.500 0.137 0.000 0.767 86 K HN 0.179 nan 8.250 nan 0.000 0.475 87 G N 0.589 109.455 108.800 0.110 0.000 3.141 87 G HA2 0.148 4.107 3.960 -0.001 0.000 0.218 87 G HA3 0.148 4.107 3.960 -0.001 0.000 0.218 87 G C 0.038 174.912 174.900 -0.044 0.000 1.170 87 G CA -0.149 44.980 45.100 0.049 0.000 0.769 87 G HN 0.001 nan 8.290 nan 0.000 0.546 88 L N 0.028 121.239 121.223 -0.020 0.000 2.346 88 L HA 0.702 5.042 4.340 -0.001 0.000 0.276 88 L C -0.279 176.541 176.870 -0.083 0.000 1.006 88 L CA -0.872 53.888 54.840 -0.134 0.000 0.817 88 L CB 2.480 44.442 42.059 -0.162 0.000 1.272 88 L HN -0.068 nan 8.230 nan 0.000 0.421 89 K N 2.657 122.935 120.400 -0.204 0.000 2.592 89 K HA 0.305 4.625 4.320 -0.001 0.000 0.259 89 K C -1.502 174.992 176.600 -0.177 0.000 0.937 89 K CA -0.763 55.426 56.287 -0.162 0.000 0.874 89 K CB 1.877 34.359 32.500 -0.029 0.000 1.339 89 K HN 0.459 nan 8.250 nan 0.000 0.425 90 K N 0.583 120.890 120.400 -0.154 0.000 2.138 90 K HA 0.324 4.643 4.320 -0.001 0.000 0.251 90 K C 0.424 176.998 176.600 -0.043 0.000 1.015 90 K CA 0.782 57.015 56.287 -0.090 0.000 0.917 90 K CB 0.683 33.158 32.500 -0.041 0.000 1.021 90 K HN 0.851 nan 8.250 nan 0.000 0.485 91 G N 1.244 110.033 108.800 -0.018 0.000 2.256 91 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.272 91 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.272 91 G C -0.022 174.889 174.900 0.019 0.000 1.076 91 G CA 0.599 45.703 45.100 0.005 0.000 0.882 91 G HN 0.697 nan 8.290 nan 0.000 0.497 92 T N -2.837 111.737 114.554 0.033 0.000 2.930 92 T HA 0.828 5.177 4.350 -0.001 0.000 0.290 92 T C -0.309 174.478 174.700 0.145 0.000 1.052 92 T CA 0.010 62.163 62.100 0.090 0.000 1.017 92 T CB 2.850 71.787 68.868 0.115 0.000 1.137 92 T HN 0.518 nan 8.240 nan 0.000 0.511 93 T N 2.320 116.955 114.554 0.135 0.000 2.881 93 T HA 0.459 4.809 4.350 -0.001 0.000 0.290 93 T C -0.731 173.898 174.700 -0.120 0.000 1.000 93 T CA -0.662 61.456 62.100 0.030 0.000 0.978 93 T CB 1.354 70.204 68.868 -0.030 0.000 0.997 93 T HN 0.750 nan 8.240 nan 0.000 0.443 94 L N 5.354 126.251 121.223 -0.545 0.000 2.562 94 L HA 0.344 4.683 4.340 -0.001 0.000 0.271 94 L C 0.247 176.848 176.870 -0.449 0.000 1.167 94 L CA 0.982 55.285 54.840 -0.896 0.000 0.917 94 L CB -0.657 40.539 42.059 -1.439 0.000 1.187 94 L HN 0.853 nan 8.230 nan 0.000 0.482 95 Q N 3.791 123.401 119.800 -0.316 0.000 2.832 95 Q HA 0.680 5.019 4.340 -0.001 0.000 0.329 95 Q C 0.186 176.104 176.000 -0.137 0.000 0.816 95 Q CA -0.690 54.998 55.803 -0.192 0.000 0.804 95 Q CB 0.336 29.002 28.738 -0.121 0.000 1.376 95 Q HN 0.917 nan 8.270 nan 0.000 0.503 96 G N 0.912 109.661 108.800 -0.085 0.000 2.578 96 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.275 96 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.275 96 G C 0.083 174.959 174.900 -0.039 0.000 1.271 96 G CA 0.648 45.724 45.100 -0.040 0.000 0.941 96 G HN 0.788 nan 8.290 nan 0.000 0.564 97 D N -0.497 119.917 120.400 0.024 0.000 2.149 97 D HA -0.085 4.554 4.640 -0.001 0.000 0.198 97 D C 2.529 178.814 176.300 -0.025 0.000 0.990 97 D CA 1.560 55.607 54.000 0.079 0.000 0.839 97 D CB -0.181 40.752 40.800 0.222 0.000 0.948 97 D HN 0.326 nan 8.370 nan 0.000 0.460 98 L N 1.266 122.418 121.223 -0.118 0.000 2.056 98 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 98 L C 2.088 178.700 176.870 -0.430 0.000 1.078 98 L CA 1.757 56.332 54.840 -0.441 0.000 0.749 98 L CB -0.538 41.350 42.059 -0.285 0.000 0.901 98 L HN -0.140 nan 8.230 nan 0.000 0.433 99 K N -0.623 119.576 120.400 -0.335 0.000 2.032 99 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 99 K C 1.969 178.428 176.600 -0.235 0.000 1.048 99 K CA 1.585 57.669 56.287 -0.338 0.000 0.927 99 K CB -0.277 32.046 32.500 -0.296 0.000 0.712 99 K HN 0.449 nan 8.250 nan 0.000 0.441 100 A N 0.752 123.476 122.820 -0.160 0.000 1.930 100 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 100 A C 2.273 179.806 177.584 -0.085 0.000 1.175 100 A CA 1.734 53.715 52.037 -0.094 0.000 0.627 100 A CB -0.674 18.300 19.000 -0.044 0.000 0.815 100 A HN 0.496 nan 8.150 nan 0.000 0.443 101 A N -0.150 122.588 122.820 -0.136 0.000 1.930 101 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 101 A C 2.092 179.616 177.584 -0.100 0.000 1.175 101 A CA 1.387 53.357 52.037 -0.112 0.000 0.627 101 A CB -0.531 18.314 19.000 -0.257 0.000 0.815 101 A HN 0.478 nan 8.150 nan 0.000 0.443 102 I N -0.403 120.061 120.570 -0.177 0.000 2.226 102 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 102 I C 2.477 178.656 176.117 0.105 0.000 1.100 102 I CA 1.560 62.837 61.300 -0.038 0.000 1.374 102 I CB -0.346 37.434 38.000 -0.367 0.000 1.057 102 I HN 0.428 nan 8.210 nan 0.000 0.413 103 E N 0.316 120.508 120.200 -0.015 0.000 2.077 103 E HA -0.267 4.082 4.350 -0.001 0.000 0.193 103 E C 2.261 178.883 176.600 0.037 0.000 0.989 103 E CA 0.932 57.343 56.400 0.018 0.000 0.800 103 E CB -0.163 29.517 29.700 -0.033 0.000 0.746 103 E HN 0.338 nan 8.360 nan 0.000 0.452 104 R N 0.905 121.411 120.500 0.010 0.000 2.083 104 R HA -0.192 4.147 4.340 -0.001 0.000 0.237 104 R C 1.212 177.502 176.300 -0.017 0.000 1.137 104 R CA 2.031 58.132 56.100 0.002 0.000 0.951 104 R CB 0.004 30.306 30.300 0.002 0.000 0.851 104 R HN 0.094 nan 8.270 nan 0.000 0.434 105 D N -1.143 119.231 120.400 -0.044 0.000 2.271 105 D HA -0.034 4.606 4.640 -0.001 0.000 0.206 105 D C 1.069 177.140 176.300 -0.383 0.000 0.967 105 D CA 0.923 54.786 54.000 -0.228 0.000 0.867 105 D CB 0.154 40.757 40.800 -0.329 0.000 0.960 105 D HN 0.258 nan 8.370 nan 0.000 0.509 106 F N -0.961 119.015 119.950 0.044 0.000 2.706 106 F HA 0.319 4.846 4.527 -0.001 0.000 0.308 106 F C 1.972 177.804 175.800 0.053 0.000 1.095 106 F CA 0.275 58.324 58.000 0.081 0.000 1.244 106 F CB 1.008 40.100 39.000 0.154 0.000 1.063 106 F HN 0.034 nan 8.300 nan 0.000 0.582 107 G N 0.454 109.351 108.800 0.162 0.000 2.358 107 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.224 107 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.224 107 G C 0.312 175.260 174.900 0.080 0.000 1.073 107 G CA 0.193 45.350 45.100 0.095 0.000 0.635 107 G HN 0.768 nan 8.290 nan 0.000 0.509 108 S N -1.872 113.896 115.700 0.114 0.000 2.587 108 S HA 0.626 5.095 4.470 -0.001 0.000 0.269 108 S C 0.682 175.312 174.600 0.050 0.000 1.154 108 S CA 0.336 58.566 58.200 0.050 0.000 0.824 108 S CB 1.501 64.713 63.200 0.020 0.000 1.118 108 S HN 1.025 nan 8.310 nan 0.000 0.462 109 V N 1.254 121.150 119.914 -0.030 0.000 2.343 109 V HA -0.133 3.986 4.120 -0.001 0.000 0.247 109 V C 2.051 178.111 176.094 -0.057 0.000 1.051 109 V CA 2.396 64.662 62.300 -0.056 0.000 1.036 109 V CB -0.903 30.821 31.823 -0.165 0.000 0.654 109 V HN 0.915 nan 8.190 nan 0.000 0.451 110 D N 0.037 120.384 120.400 -0.087 0.000 2.178 110 D HA -0.117 4.522 4.640 -0.001 0.000 0.202 110 D C 2.050 178.303 176.300 -0.078 0.000 0.974 110 D CA 0.915 54.844 54.000 -0.119 0.000 0.841 110 D CB -0.384 40.361 40.800 -0.091 0.000 0.953 110 D HN 0.375 nan 8.370 nan 0.000 0.478 111 N N 0.209 118.910 118.700 0.002 0.000 2.120 111 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 111 N C 1.610 177.137 175.510 0.027 0.000 1.024 111 N CA 0.442 53.526 53.050 0.057 0.000 0.852 111 N CB -0.582 37.995 38.487 0.150 0.000 1.003 111 N HN 0.244 nan 8.380 nan 0.000 0.424 112 F N 2.031 121.872 119.950 -0.181 0.000 2.102 112 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 112 F C 1.877 177.538 175.800 -0.232 0.000 1.105 112 F CA 1.420 59.092 58.000 -0.547 0.000 1.239 112 F CB -0.226 38.242 39.000 -0.886 0.000 0.991 112 F HN -0.113 nan 8.300 nan 0.000 0.474 113 K N 0.511 120.461 120.400 -0.749 0.000 2.057 113 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 113 K C 2.386 178.861 176.600 -0.208 0.000 1.049 113 K CA 1.292 57.130 56.287 -0.749 0.000 0.931 113 K CB -0.618 31.390 32.500 -0.821 0.000 0.714 113 K HN 0.393 nan 8.250 nan 0.000 0.440 114 A N 1.487 124.220 122.820 -0.145 0.000 1.902 114 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 114 A C 2.080 179.667 177.584 0.005 0.000 1.181 114 A CA 1.739 53.761 52.037 -0.025 0.000 0.623 114 A CB -0.464 18.527 19.000 -0.015 0.000 0.818 114 A HN 0.415 nan 8.150 nan 0.000 0.443 115 E N -1.432 118.764 120.200 -0.006 0.000 2.077 115 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 115 E C 1.735 178.364 176.600 0.049 0.000 0.989 115 E CA 1.308 57.742 56.400 0.058 0.000 0.800 115 E CB -0.262 29.534 29.700 0.161 0.000 0.746 115 E HN 0.607 nan 8.360 nan 0.000 0.452 116 F N 1.542 121.400 119.950 -0.153 0.000 2.146 116 F HA -0.100 4.427 4.527 -0.001 0.000 0.298 116 F C 1.984 177.755 175.800 -0.049 0.000 1.096 116 F CA 1.703 59.652 58.000 -0.085 0.000 1.275 116 F CB 0.066 38.977 39.000 -0.148 0.000 1.008 116 F HN 0.020 nan 8.300 nan 0.000 0.480 117 E N 0.105 120.411 120.200 0.176 0.000 2.085 117 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 117 E C 2.098 178.661 176.600 -0.061 0.000 0.994 117 E CA 1.519 57.959 56.400 0.066 0.000 0.801 117 E CB -0.125 29.668 29.700 0.155 0.000 0.743 117 E HN 0.428 nan 8.360 nan 0.000 0.453 118 K N 0.362 120.739 120.400 -0.039 0.000 2.025 118 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 118 K C 2.213 178.756 176.600 -0.096 0.000 1.049 118 K CA 1.079 57.337 56.287 -0.049 0.000 0.933 118 K CB -0.120 32.374 32.500 -0.010 0.000 0.714 118 K HN 0.054 nan 8.250 nan 0.000 0.438 119 A N 1.460 124.196 122.820 -0.140 0.000 1.902 119 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 119 A C 2.353 179.775 177.584 -0.269 0.000 1.181 119 A CA 1.820 53.751 52.037 -0.176 0.000 0.623 119 A CB -0.658 18.230 19.000 -0.187 0.000 0.818 119 A HN 0.335 nan 8.150 nan 0.000 0.443 120 A N -0.271 122.299 122.820 -0.416 0.000 1.930 120 A HA 0.210 4.530 4.320 -0.001 0.000 0.217 120 A C 2.436 179.849 177.584 -0.285 0.000 1.175 120 A CA 1.915 53.687 52.037 -0.442 0.000 0.627 120 A CB -0.837 17.827 19.000 -0.561 0.000 0.815 120 A HN 1.014 nan 8.150 nan 0.000 0.443 121 A N 0.026 122.721 122.820 -0.208 0.000 2.014 121 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 121 A C 2.293 179.825 177.584 -0.087 0.000 1.163 121 A CA 1.858 53.808 52.037 -0.144 0.000 0.652 121 A CB -0.607 18.333 19.000 -0.100 0.000 0.808 121 A HN 0.956 nan 8.150 nan 0.000 0.449 122 S N -1.119 114.536 115.700 -0.076 0.000 2.575 122 S HA 0.142 4.611 4.470 -0.001 0.000 0.215 122 S C 0.908 175.509 174.600 0.001 0.000 0.966 122 S CA -0.085 58.102 58.200 -0.021 0.000 0.911 122 S CB -0.236 62.952 63.200 -0.020 0.000 0.780 122 S HN 0.337 nan 8.310 nan 0.000 0.514 123 R N 1.999 122.468 120.500 -0.051 0.000 2.387 123 R HA 0.306 4.645 4.340 -0.001 0.000 0.321 123 R C -0.972 175.314 176.300 -0.024 0.000 1.174 123 R CA -1.340 54.734 56.100 -0.044 0.000 1.002 123 R CB -1.635 28.596 30.300 -0.115 0.000 1.028 123 R HN 0.335 nan 8.270 nan 0.000 0.482 124 F N 4.650 124.542 119.950 -0.097 0.000 2.427 124 F HA 0.475 5.001 4.527 -0.001 0.000 0.352 124 F C 1.253 176.978 175.800 -0.126 0.000 1.100 124 F CA 1.450 59.392 58.000 -0.097 0.000 1.191 124 F CB 0.732 39.690 39.000 -0.071 0.000 1.128 124 F HN 0.863 nan 8.300 nan 0.000 0.533 125 G N 3.274 111.606 108.800 -0.779 0.000 2.512 125 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.240 125 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.240 125 G C -0.755 173.835 174.900 -0.518 0.000 1.246 125 G CA -0.400 44.354 45.100 -0.577 0.000 0.919 125 G HN 0.851 nan 8.290 nan 0.000 0.577 126 S N 0.441 115.768 115.700 -0.622 0.000 2.585 126 S HA 0.819 5.289 4.470 -0.001 0.000 0.277 126 S C 0.749 174.968 174.600 -0.635 0.000 1.241 126 S CA 0.894 58.492 58.200 -1.005 0.000 1.041 126 S CB 1.212 63.231 63.200 -1.968 0.000 0.987 126 S HN 2.273 nan 8.310 nan 0.000 0.512 127 G N 0.547 109.043 108.800 -0.506 0.000 2.336 127 G HA2 0.417 4.376 3.960 -0.001 0.000 0.286 127 G HA3 0.417 4.376 3.960 -0.001 0.000 0.286 127 G C -2.625 172.190 174.900 -0.142 0.000 1.269 127 G CA -0.883 44.214 45.100 -0.005 0.000 0.873 127 G HN 0.558 nan 8.290 nan 0.000 0.494 128 W N -0.055 121.148 121.300 -0.162 0.000 3.022 128 W HA 0.748 5.408 4.660 -0.000 0.000 0.335 128 W C 0.064 176.211 176.519 -0.621 0.000 1.133 128 W CA -0.163 56.875 57.345 -0.513 0.000 1.219 128 W CB 2.473 31.496 29.460 -0.728 0.000 1.409 128 W HN 0.924 nan 8.180 nan 0.000 0.507 129 A N 2.014 124.481 122.820 -0.587 0.000 2.317 129 A HA 0.894 5.213 4.320 -0.001 0.000 0.327 129 A C -1.863 175.425 177.584 -0.493 0.000 1.178 129 A CA -0.490 51.196 52.037 -0.586 0.000 0.817 129 A CB 0.541 18.988 19.000 -0.921 0.000 1.189 129 A HN 0.650 nan 8.150 nan 0.000 0.489 130 W N 1.153 122.513 121.300 0.099 0.000 2.936 130 W HA 0.562 5.221 4.660 -0.000 0.000 0.338 130 W C -0.712 176.096 176.519 0.483 0.000 1.121 130 W CA -0.658 56.869 57.345 0.303 0.000 1.209 130 W CB 1.828 31.379 29.460 0.152 0.000 1.420 130 W HN 0.535 nan 8.180 nan 0.000 0.516 131 L N 4.854 126.539 121.223 0.769 0.000 2.264 131 L HA 0.731 5.070 4.340 -0.001 0.000 0.289 131 L C -0.334 176.788 176.870 0.420 0.000 1.044 131 L CA -0.757 54.445 54.840 0.604 0.000 0.807 131 L CB 0.311 42.682 42.059 0.520 0.000 1.192 131 L HN 0.318 nan 8.230 nan 0.000 0.425 132 V N 3.108 123.236 119.914 0.357 0.000 2.960 132 V HA 0.620 4.739 4.120 -0.001 0.000 0.315 132 V C -0.788 175.459 176.094 0.255 0.000 1.087 132 V CA -1.063 61.373 62.300 0.227 0.000 0.982 132 V CB 1.862 33.770 31.823 0.141 0.000 1.039 132 V HN 0.693 nan 8.190 nan 0.000 0.437 133 L N 2.661 124.041 121.223 0.261 0.000 2.264 133 L HA 0.541 4.880 4.340 -0.001 0.000 0.287 133 L C 0.038 177.027 176.870 0.197 0.000 1.039 133 L CA -0.015 54.992 54.840 0.278 0.000 0.829 133 L CB 0.521 42.803 42.059 0.371 0.000 1.211 133 L HN 0.829 nan 8.230 nan 0.000 0.427 134 K N 4.391 124.879 120.400 0.146 0.000 2.347 134 K HA 0.529 4.849 4.320 -0.001 0.000 0.262 134 K C 0.771 177.413 176.600 0.071 0.000 1.052 134 K CA 0.337 56.682 56.287 0.097 0.000 0.946 134 K CB 0.701 33.251 32.500 0.082 0.000 1.220 134 K HN 0.885 nan 8.250 nan 0.000 0.450 135 G N 3.510 112.344 108.800 0.056 0.000 2.634 135 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.318 135 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.318 135 G C 0.619 175.544 174.900 0.043 0.000 1.207 135 G CA 0.553 45.674 45.100 0.035 0.000 0.987 135 G HN 0.701 nan 8.290 nan 0.000 0.547 136 D N 1.306 121.728 120.400 0.037 0.000 2.350 136 D HA 0.125 4.765 4.640 -0.001 0.000 0.213 136 D C 0.970 177.316 176.300 0.076 0.000 1.031 136 D CA 0.616 54.643 54.000 0.044 0.000 0.861 136 D CB 0.141 40.956 40.800 0.025 0.000 0.926 136 D HN 0.341 nan 8.370 nan 0.000 0.520 137 K N 0.630 121.072 120.400 0.070 0.000 2.270 137 K HA 0.373 4.692 4.320 -0.001 0.000 0.255 137 K C -0.499 176.150 176.600 0.083 0.000 0.936 137 K CA -0.632 55.684 56.287 0.047 0.000 0.809 137 K CB 1.901 34.395 32.500 -0.010 0.000 1.131 137 K HN -0.107 nan 8.250 nan 0.000 0.427 138 L N 2.636 123.904 121.223 0.076 0.000 2.417 138 L HA 0.461 4.801 4.340 -0.001 0.000 0.268 138 L C -0.010 176.920 176.870 0.100 0.000 1.158 138 L CA -0.158 54.779 54.840 0.161 0.000 0.819 138 L CB 1.275 43.477 42.059 0.238 0.000 1.112 138 L HN 0.750 nan 8.230 nan 0.000 0.458 139 A N 2.638 125.653 122.820 0.325 0.000 2.572 139 A HA 0.721 5.041 4.320 -0.001 0.000 0.295 139 A C -1.284 176.631 177.584 0.552 0.000 1.072 139 A CA -0.493 51.762 52.037 0.363 0.000 0.691 139 A CB 1.759 20.875 19.000 0.194 0.000 1.291 139 A HN 0.307 nan 8.150 nan 0.000 0.404 140 V N 1.886 122.147 119.914 0.579 0.000 2.394 140 V HA 0.605 4.725 4.120 -0.001 0.000 0.282 140 V C 0.091 176.371 176.094 0.311 0.000 1.031 140 V CA -0.103 62.491 62.300 0.491 0.000 0.881 140 V CB 0.978 33.085 31.823 0.472 0.000 0.982 140 V HN 1.291 nan 8.190 nan 0.000 0.451 141 V N 2.375 122.468 119.914 0.297 0.000 3.102 141 V HA 1.007 5.126 4.120 -0.001 0.000 0.312 141 V C -0.332 175.913 176.094 0.253 0.000 1.135 141 V CA -0.572 61.867 62.300 0.231 0.000 1.022 141 V CB 2.236 34.185 31.823 0.211 0.000 1.056 141 V HN 0.875 nan 8.190 nan 0.000 0.436 142 S N 0.774 116.594 115.700 0.200 0.000 2.599 142 S HA 0.948 5.418 4.470 -0.001 0.000 0.294 142 S C -0.319 174.444 174.600 0.270 0.000 1.094 142 S CA 0.019 58.342 58.200 0.206 0.000 0.931 142 S CB 1.974 65.188 63.200 0.023 0.000 1.093 142 S HN 2.016 nan 8.310 nan 0.000 0.488 143 T N -1.166 113.596 114.554 0.347 0.000 2.906 143 T HA 0.839 5.188 4.350 -0.001 0.000 0.295 143 T C -0.108 174.737 174.700 0.241 0.000 1.075 143 T CA -0.733 61.550 62.100 0.304 0.000 1.005 143 T CB 1.194 70.302 68.868 0.400 0.000 1.136 143 T HN 1.292 nan 8.240 nan 0.000 0.498 144 A N 2.280 125.206 122.820 0.176 0.000 2.340 144 A HA 0.698 5.018 4.320 -0.001 0.000 0.268 144 A C 0.875 178.591 177.584 0.221 0.000 1.100 144 A CA -0.441 51.671 52.037 0.125 0.000 0.803 144 A CB -0.580 18.463 19.000 0.072 0.000 1.043 144 A HN 1.057 nan 8.150 nan 0.000 0.488 145 N N -0.086 118.720 118.700 0.176 0.000 1.188 145 N HA -0.185 4.554 4.740 -0.001 0.000 0.128 145 N C 0.098 176.096 175.510 0.812 0.000 0.759 145 N CA 1.600 54.895 53.050 0.409 0.000 0.905 145 N CB -0.655 37.998 38.487 0.277 0.000 1.156 145 N HN 0.749 nan 8.380 nan 0.000 0.553 146 Q N 1.908 122.035 119.800 0.545 0.000 2.189 146 Q HA 0.244 4.583 4.340 -0.001 0.000 0.221 146 Q C -0.866 175.200 176.000 0.111 0.000 0.848 146 Q CA 0.070 56.049 55.803 0.294 0.000 1.007 146 Q CB -0.177 28.568 28.738 0.012 0.000 1.116 146 Q HN 0.398 nan 8.270 nan 0.000 0.481 147 D N 0.934 121.436 120.400 0.170 0.000 2.382 147 D HA 0.103 4.743 4.640 -0.001 0.000 0.240 147 D C -0.036 176.271 176.300 0.012 0.000 1.146 147 D CA 0.394 54.436 54.000 0.071 0.000 0.897 147 D CB 1.043 41.900 40.800 0.095 0.000 1.197 147 D HN -0.080 nan 8.370 nan 0.000 0.432 148 S N 0.361 115.976 115.700 -0.141 0.000 2.548 148 S HA 0.469 4.938 4.470 -0.001 0.000 0.286 148 S C -2.197 172.158 174.600 -0.408 0.000 1.098 148 S CA -1.674 56.284 58.200 -0.404 0.000 0.930 148 S CB 1.782 64.716 63.200 -0.444 0.000 1.070 148 S HN -0.029 nan 8.310 nan 0.000 0.480 149 P HA -0.009 nan 4.420 nan 0.000 0.221 149 P C 1.258 178.398 177.300 -0.266 0.000 1.145 149 P CA 0.867 63.727 63.100 -0.401 0.000 0.795 149 P CB -0.013 31.391 31.700 -0.493 0.000 0.775 150 L N -2.006 119.036 121.223 -0.303 0.000 2.275 150 L HA -0.077 4.263 4.340 -0.001 0.000 0.215 150 L C 2.262 179.066 176.870 -0.111 0.000 1.119 150 L CA 1.161 55.901 54.840 -0.167 0.000 0.790 150 L CB -0.739 41.218 42.059 -0.169 0.000 0.919 150 L HN 0.011 nan 8.230 nan 0.000 0.443 151 M N -0.764 118.761 119.600 -0.125 0.000 2.562 151 M HA 0.127 4.606 4.480 -0.001 0.000 0.257 151 M C 1.044 177.312 176.300 -0.053 0.000 1.099 151 M CA 0.623 55.877 55.300 -0.077 0.000 1.099 151 M CB -0.203 32.353 32.600 -0.073 0.000 1.427 151 M HN 0.327 nan 8.290 nan 0.000 0.489 152 G N 0.363 109.128 108.800 -0.060 0.000 2.712 152 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.683 152 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.683 152 G C 0.048 174.932 174.900 -0.027 0.000 1.320 152 G CA -0.575 44.504 45.100 -0.035 0.000 0.847 152 G HN 0.261 nan 8.290 nan 0.000 0.553 153 E N -0.144 120.048 120.200 -0.012 0.000 2.072 153 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 153 E C 2.979 179.580 176.600 0.002 0.000 0.985 153 E CA 1.740 58.138 56.400 -0.002 0.000 0.801 153 E CB -0.466 29.237 29.700 0.005 0.000 0.750 153 E HN 0.966 nan 8.360 nan 0.000 0.452 154 A N 0.986 123.807 122.820 0.001 0.000 1.972 154 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 154 A C 2.258 179.846 177.584 0.005 0.000 1.169 154 A CA 1.048 53.087 52.037 0.005 0.000 0.635 154 A CB -0.455 18.548 19.000 0.004 0.000 0.810 154 A HN 0.145 nan 8.150 nan 0.000 0.446 155 I N -0.483 120.087 120.570 -0.000 0.000 2.385 155 I HA -0.120 4.049 4.170 -0.001 0.000 0.244 155 I C 2.643 178.765 176.117 0.008 0.000 1.089 155 I CA 1.489 62.790 61.300 0.002 0.000 1.410 155 I CB -0.025 37.971 38.000 -0.008 0.000 1.117 155 I HN 0.465 nan 8.210 nan 0.000 0.429 156 S N -0.227 115.473 115.700 -0.000 0.000 2.517 156 S HA 0.216 4.686 4.470 -0.001 0.000 0.214 156 S C 1.677 176.292 174.600 0.026 0.000 0.991 156 S CA 0.462 58.668 58.200 0.009 0.000 0.906 156 S CB 0.705 63.889 63.200 -0.026 0.000 0.789 156 S HN 0.573 nan 8.310 nan 0.000 0.513 157 G N 0.669 109.481 108.800 0.019 0.000 2.184 157 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.264 157 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.264 157 G C 0.200 175.118 174.900 0.030 0.000 0.975 157 G CA 0.104 45.221 45.100 0.028 0.000 0.642 157 G HN 1.482 nan 8.290 nan 0.000 0.536 158 A N -1.204 121.624 122.820 0.014 0.000 2.569 158 A HA 1.071 5.390 4.320 -0.001 0.000 0.290 158 A C 0.013 177.580 177.584 -0.029 0.000 1.136 158 A CA 0.626 52.667 52.037 0.007 0.000 0.710 158 A CB 1.544 20.552 19.000 0.014 0.000 1.303 158 A HN 2.029 nan 8.150 nan 0.000 0.413 159 S N -1.272 114.414 115.700 -0.024 0.000 2.656 159 S HA 0.947 5.416 4.470 -0.001 0.000 0.273 159 S C -0.089 174.499 174.600 -0.021 0.000 1.168 159 S CA 0.079 58.257 58.200 -0.036 0.000 0.817 159 S CB 0.895 64.089 63.200 -0.009 0.000 1.146 159 S HN 2.877 nan 8.310 nan 0.000 0.475 160 G N -0.083 108.713 108.800 -0.007 0.000 2.497 160 G HA2 0.263 4.222 3.960 -0.001 0.000 0.686 160 G HA3 0.263 4.222 3.960 -0.001 0.000 0.686 160 G C -1.173 173.762 174.900 0.057 0.000 1.288 160 G CA -0.603 44.528 45.100 0.051 0.000 0.899 160 G HN 1.624 nan 8.290 nan 0.000 0.608 161 F N 2.754 122.692 119.950 -0.020 0.000 2.421 161 F HA 0.612 5.139 4.527 -0.001 0.000 0.358 161 F C -1.779 174.025 175.800 0.007 0.000 1.115 161 F CA -2.497 55.487 58.000 -0.025 0.000 1.160 161 F CB 1.221 40.224 39.000 0.006 0.000 1.123 161 F HN 0.273 nan 8.300 nan 0.000 0.508 162 P HA 0.004 nan 4.420 nan 0.000 0.267 162 P C 0.446 177.427 177.300 -0.531 0.000 1.209 162 P CA 0.155 62.988 63.100 -0.445 0.000 0.763 162 P CB 0.607 32.031 31.700 -0.458 0.000 0.816 163 I N 2.784 123.304 120.570 -0.084 0.000 2.556 163 I HA 0.125 4.294 4.170 -0.001 0.000 0.251 163 I C 1.096 177.276 176.117 0.104 0.000 1.105 163 I CA 1.459 62.785 61.300 0.044 0.000 1.436 163 I CB -0.806 37.317 38.000 0.206 0.000 1.139 163 I HN 0.369 nan 8.210 nan 0.000 0.438 164 M N -1.145 118.580 119.600 0.208 0.000 2.880 164 M HA 0.762 5.241 4.480 -0.001 0.000 0.269 164 M C -0.678 175.858 176.300 0.394 0.000 1.248 164 M CA -0.620 54.820 55.300 0.233 0.000 0.821 164 M CB 1.764 34.422 32.600 0.095 0.000 1.650 164 M HN -0.090 nan 8.290 nan 0.000 0.479 165 G N 0.204 109.202 108.800 0.329 0.000 2.698 165 G HA2 0.669 4.629 3.960 -0.001 0.000 0.293 165 G HA3 0.669 4.629 3.960 -0.001 0.000 0.293 165 G C -2.780 172.133 174.900 0.022 0.000 1.437 165 G CA -0.825 44.337 45.100 0.102 0.000 0.852 165 G HN 1.041 nan 8.290 nan 0.000 0.499 166 L N 0.959 121.988 121.223 -0.322 0.000 2.349 166 L HA 0.617 4.957 4.340 -0.001 0.000 0.278 166 L C -0.788 175.546 176.870 -0.893 0.000 0.996 166 L CA -0.840 53.597 54.840 -0.672 0.000 0.825 166 L CB 1.839 43.265 42.059 -1.055 0.000 1.243 166 L HN 0.480 nan 8.230 nan 0.000 0.412 167 D N 3.290 122.811 120.400 -1.465 0.000 2.371 167 D HA 0.159 4.798 4.640 -0.001 0.000 0.256 167 D C 0.604 176.358 176.300 -0.909 0.000 1.193 167 D CA 0.182 52.959 54.000 -2.038 0.000 0.881 167 D CB 1.193 40.622 40.800 -2.285 0.000 1.143 167 D HN 0.410 nan 8.370 nan 0.000 0.473 168 V N 1.616 121.083 119.914 -0.746 0.000 3.085 168 V HA 0.373 4.492 4.120 -0.001 0.000 0.345 168 V C 0.168 176.134 176.094 -0.213 0.000 1.397 168 V CA -1.011 61.093 62.300 -0.328 0.000 1.165 168 V CB -1.111 30.517 31.823 -0.324 0.000 1.153 168 V HN 0.267 nan 8.190 nan 0.000 0.495 169 W N 1.636 122.542 121.300 -0.656 0.000 2.209 169 W HA 0.275 4.934 4.660 -0.002 0.000 0.344 169 W C 1.627 177.732 176.519 -0.690 0.000 1.285 169 W CA 0.255 57.209 57.345 -0.652 0.000 1.267 169 W CB 0.276 29.167 29.460 -0.948 0.000 1.167 169 W HN 0.286 nan 8.180 nan 0.000 0.574 170 E N 0.609 120.537 120.200 -0.453 0.000 2.160 170 E HA -0.294 4.055 4.350 -0.001 0.000 0.195 170 E C 2.018 178.226 176.600 -0.652 0.000 0.991 170 E CA 1.715 57.668 56.400 -0.746 0.000 0.810 170 E CB -0.322 29.113 29.700 -0.441 0.000 0.742 170 E HN 0.658 nan 8.360 nan 0.000 0.466 171 H N -0.437 118.431 119.070 -0.337 0.000 2.489 171 H HA 0.044 4.599 4.556 -0.001 0.000 0.295 171 H C 1.826 176.833 175.328 -0.536 0.000 1.082 171 H CA 0.940 56.737 56.048 -0.418 0.000 1.295 171 H CB -0.093 29.324 29.762 -0.574 0.000 1.380 171 H HN 0.119 nan 8.280 nan 0.000 0.548 172 A N 0.991 123.454 122.820 -0.596 0.000 2.119 172 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 172 A C 1.405 178.719 177.584 -0.450 0.000 1.153 172 A CA 0.922 52.675 52.037 -0.473 0.000 0.692 172 A CB -0.629 18.116 19.000 -0.425 0.000 0.799 172 A HN 0.775 nan 8.150 nan 0.000 0.458 173 Y N -6.700 113.255 120.300 -0.575 0.000 2.666 173 Y HA 0.451 5.001 4.550 -0.001 0.000 0.260 173 Y C 1.100 176.950 175.900 -0.084 0.000 1.089 173 Y CA -0.828 56.972 58.100 -0.501 0.000 1.246 173 Y CB -0.439 37.293 38.460 -1.213 0.000 1.353 173 Y HN 0.001 nan 8.280 nan 0.000 0.558 174 F N 1.602 121.312 119.950 -0.399 0.000 2.084 174 F HA -0.101 4.424 4.527 -0.004 0.000 0.296 174 F C 1.903 177.640 175.800 -0.105 0.000 1.111 174 F CA 1.887 59.723 58.000 -0.274 0.000 1.224 174 F CB -0.161 38.674 39.000 -0.275 0.000 0.991 174 F HN 0.110 nan 8.300 nan 0.000 0.471 175 L N 0.212 121.491 121.223 0.093 0.000 2.012 175 L HA -0.273 4.066 4.340 -0.001 0.000 0.210 175 L C 2.508 179.299 176.870 -0.131 0.000 1.073 175 L CA 2.163 57.020 54.840 0.030 0.000 0.748 175 L CB -0.631 41.462 42.059 0.056 0.000 0.891 175 L HN 0.196 nan 8.230 nan 0.000 0.431 176 K N -0.728 119.570 120.400 -0.170 0.000 2.202 176 K HA -0.040 4.280 4.320 -0.001 0.000 0.201 176 K C 1.535 177.802 176.600 -0.554 0.000 1.051 176 K CA 0.794 56.828 56.287 -0.421 0.000 0.977 176 K CB 0.218 32.350 32.500 -0.613 0.000 0.792 176 K HN 0.134 nan 8.250 nan 0.000 0.469 177 F N 1.409 121.319 119.950 -0.067 0.000 2.706 177 F HA 0.240 4.767 4.527 0.001 0.000 0.308 177 F C 0.744 176.474 175.800 -0.117 0.000 1.095 177 F CA -0.529 57.456 58.000 -0.025 0.000 1.244 177 F CB 0.308 39.363 39.000 0.093 0.000 1.063 177 F HN -0.006 nan 8.300 nan 0.000 0.582 178 Q N 0.128 119.785 119.800 -0.237 0.000 2.049 178 Q HA -0.413 3.926 4.340 -0.001 0.000 0.409 178 Q C 0.537 176.449 176.000 -0.147 0.000 0.726 178 Q CA 1.833 57.308 55.803 -0.548 0.000 0.896 178 Q CB -1.336 27.137 28.738 -0.442 0.000 3.134 178 Q HN 0.319 nan 8.270 nan 0.000 0.836 179 N N 0.832 119.511 118.700 -0.035 0.000 2.336 179 N HA 0.051 4.791 4.740 -0.001 0.000 0.189 179 N C -0.269 175.325 175.510 0.140 0.000 1.113 179 N CA 0.295 53.403 53.050 0.097 0.000 0.858 179 N CB 0.257 38.771 38.487 0.045 0.000 0.970 179 N HN 0.176 nan 8.380 nan 0.000 0.471 180 R N 0.881 121.465 120.500 0.139 0.000 4.164 180 R HA 0.153 4.492 4.340 -0.001 0.000 0.195 180 R C 1.248 177.537 176.300 -0.017 0.000 1.712 180 R CA -0.164 55.989 56.100 0.087 0.000 1.457 180 R CB 0.165 30.544 30.300 0.131 0.000 1.387 180 R HN 0.165 nan 8.270 nan 0.000 0.785 181 R N 1.497 121.909 120.500 -0.147 0.000 2.091 181 R HA -0.116 4.223 4.340 -0.001 0.000 0.238 181 R C -0.844 175.264 176.300 -0.320 0.000 1.136 181 R CA 1.478 57.281 56.100 -0.496 0.000 0.959 181 R CB -0.519 29.473 30.300 -0.514 0.000 0.856 181 R HN 0.250 nan 8.270 nan 0.000 0.437 182 P HA -0.117 nan 4.420 nan 0.000 0.218 182 P C 0.318 177.553 177.300 -0.108 0.000 1.148 182 P CA 1.262 64.288 63.100 -0.123 0.000 0.822 182 P CB -0.019 31.649 31.700 -0.053 0.000 0.784 183 D N -1.909 118.449 120.400 -0.071 0.000 2.117 183 D HA -0.177 4.462 4.640 -0.001 0.000 0.198 183 D C 1.845 178.014 176.300 -0.218 0.000 0.982 183 D CA 1.101 55.103 54.000 0.004 0.000 0.828 183 D CB -0.933 39.998 40.800 0.220 0.000 0.967 183 D HN 0.196 nan 8.370 nan 0.000 0.464 184 Y N 1.561 121.360 120.300 -0.835 0.000 2.181 184 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 184 Y C 2.129 177.718 175.900 -0.519 0.000 1.146 184 Y CA 1.154 58.494 58.100 -1.266 0.000 1.164 184 Y CB -0.518 37.091 38.460 -1.418 0.000 0.982 184 Y HN -0.109 nan 8.280 nan 0.000 0.515 185 I N 0.349 120.583 120.570 -0.560 0.000 2.264 185 I HA -0.337 3.832 4.170 -0.001 0.000 0.248 185 I C 2.378 178.284 176.117 -0.351 0.000 1.111 185 I CA 1.683 62.679 61.300 -0.506 0.000 1.382 185 I CB -0.392 37.404 38.000 -0.340 0.000 1.060 185 I HN 0.164 nan 8.210 nan 0.000 0.418 186 K N 0.344 120.649 120.400 -0.157 0.000 2.057 186 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 186 K C 2.072 178.681 176.600 0.014 0.000 1.049 186 K CA 1.151 57.455 56.287 0.029 0.000 0.931 186 K CB -0.096 32.461 32.500 0.094 0.000 0.714 186 K HN 0.205 nan 8.250 nan 0.000 0.440 187 E N 0.321 120.525 120.200 0.006 0.000 2.204 187 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 187 E C 1.730 178.273 176.600 -0.095 0.000 0.990 187 E CA 0.711 57.161 56.400 0.084 0.000 0.821 187 E CB -0.203 29.723 29.700 0.377 0.000 0.750 187 E HN 0.249 nan 8.360 nan 0.000 0.477 188 F N 0.218 119.948 119.950 -0.368 0.000 2.154 188 F HA -0.223 4.303 4.527 -0.001 0.000 0.301 188 F C 1.757 177.241 175.800 -0.528 0.000 1.087 188 F CA 1.420 59.089 58.000 -0.551 0.000 1.274 188 F CB -0.632 37.968 39.000 -0.666 0.000 1.009 188 F HN 0.032 nan 8.300 nan 0.000 0.485 189 W N 0.547 121.651 121.300 -0.328 0.000 2.364 189 W HA -0.203 4.457 4.660 -0.001 0.000 0.281 189 W C 2.021 178.289 176.519 -0.420 0.000 1.219 189 W CA 0.626 57.741 57.345 -0.383 0.000 1.220 189 W CB -0.507 28.862 29.460 -0.151 0.000 1.127 189 W HN -0.032 nan 8.180 nan 0.000 0.556 190 N N -0.008 118.512 118.700 -0.301 0.000 2.457 190 N HA -0.075 4.664 4.740 -0.001 0.000 0.180 190 N C 1.409 176.601 175.510 -0.530 0.000 1.050 190 N CA 1.615 54.360 53.050 -0.509 0.000 0.906 190 N CB 0.024 37.837 38.487 -1.125 0.000 0.968 190 N HN 0.246 nan 8.380 nan 0.000 0.445 191 V N -3.288 116.255 119.914 -0.619 0.000 3.398 191 V HA 0.297 4.416 4.120 -0.001 0.000 0.298 191 V C 0.688 176.379 176.094 -0.672 0.000 1.496 191 V CA -0.432 61.512 62.300 -0.593 0.000 1.044 191 V CB 0.042 31.435 31.823 -0.716 0.000 0.880 191 V HN -0.149 nan 8.190 nan 0.000 0.443 192 V N 3.346 122.674 119.914 -0.976 0.000 2.585 192 V HA 0.323 4.443 4.120 -0.001 0.000 0.296 192 V C 0.412 176.003 176.094 -0.838 0.000 1.035 192 V CA 0.236 61.863 62.300 -1.121 0.000 1.084 192 V CB 0.907 31.668 31.823 -1.770 0.000 0.953 192 V HN 0.673 nan 8.190 nan 0.000 0.483 193 N N 6.359 124.735 118.700 -0.541 0.000 2.448 193 N HA 0.136 4.875 4.740 -0.001 0.000 0.250 193 N C 0.372 175.740 175.510 -0.237 0.000 1.136 193 N CA 0.023 52.900 53.050 -0.290 0.000 0.953 193 N CB 0.070 38.489 38.487 -0.113 0.000 1.251 193 N HN 0.822 nan 8.380 nan 0.000 0.502 194 W N 1.609 122.873 121.300 -0.059 0.000 2.595 194 W HA -0.014 4.645 4.660 -0.001 0.000 0.257 194 W C 1.265 177.778 176.519 -0.010 0.000 1.267 194 W CA -0.326 56.993 57.345 -0.043 0.000 1.300 194 W CB 0.471 29.892 29.460 -0.066 0.000 1.120 194 W HN 0.435 nan 8.180 nan 0.000 0.618 195 D N 0.227 120.741 120.400 0.189 0.000 2.097 195 D HA -0.198 4.441 4.640 -0.001 0.000 0.197 195 D C 1.812 178.192 176.300 0.132 0.000 0.984 195 D CA 1.529 55.612 54.000 0.140 0.000 0.826 195 D CB -0.552 40.306 40.800 0.097 0.000 0.973 195 D HN 0.160 nan 8.370 nan 0.000 0.460 196 E N 1.012 121.274 120.200 0.104 0.000 2.106 196 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 196 E C 1.898 178.582 176.600 0.140 0.000 0.984 196 E CA 1.288 57.752 56.400 0.107 0.000 0.806 196 E CB -0.255 29.494 29.700 0.081 0.000 0.750 196 E HN 0.145 nan 8.360 nan 0.000 0.458 197 A N 0.964 123.868 122.820 0.141 0.000 1.883 197 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 197 A C 2.478 180.223 177.584 0.269 0.000 1.186 197 A CA 2.291 54.449 52.037 0.202 0.000 0.624 197 A CB -1.183 17.965 19.000 0.245 0.000 0.822 197 A HN 0.415 nan 8.150 nan 0.000 0.444 198 A N -0.308 122.667 122.820 0.258 0.000 1.933 198 A HA 0.151 4.470 4.320 -0.001 0.000 0.218 198 A C 2.506 180.245 177.584 0.258 0.000 1.175 198 A CA 2.157 54.348 52.037 0.256 0.000 0.628 198 A CB -1.000 18.111 19.000 0.185 0.000 0.814 198 A HN 1.089 nan 8.150 nan 0.000 0.444 199 A N -0.120 122.819 122.820 0.199 0.000 1.877 199 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 199 A C 2.255 179.958 177.584 0.198 0.000 1.186 199 A CA 1.553 53.689 52.037 0.165 0.000 0.620 199 A CB -0.468 18.611 19.000 0.132 0.000 0.822 199 A HN 0.555 nan 8.150 nan 0.000 0.443 200 R N -2.019 118.633 120.500 0.254 0.000 2.081 200 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 200 R C 2.009 178.571 176.300 0.437 0.000 1.131 200 R CA 1.513 57.834 56.100 0.368 0.000 0.960 200 R CB -0.519 29.972 30.300 0.318 0.000 0.856 200 R HN 0.570 nan 8.270 nan 0.000 0.436 201 F N 1.585 121.675 119.950 0.232 0.000 2.134 201 F HA -0.154 4.373 4.527 -0.001 0.000 0.299 201 F C 2.219 178.093 175.800 0.123 0.000 1.097 201 F CA 1.281 59.395 58.000 0.190 0.000 1.264 201 F CB -0.359 38.726 39.000 0.142 0.000 1.001 201 F HN -0.020 nan 8.300 nan 0.000 0.479 202 A N 0.071 122.927 122.820 0.061 0.000 1.930 202 A HA 0.026 4.345 4.320 -0.001 0.000 0.217 202 A C 2.369 179.883 177.584 -0.118 0.000 1.175 202 A CA 1.597 53.589 52.037 -0.076 0.000 0.627 202 A CB -1.409 17.614 19.000 0.039 0.000 0.815 202 A HN 0.470 nan 8.150 nan 0.000 0.443 203 A N -1.951 120.841 122.820 -0.047 0.000 1.930 203 A HA 0.105 4.425 4.320 -0.001 0.000 0.215 203 A C 1.497 178.957 177.584 -0.206 0.000 1.176 203 A CA 1.527 53.511 52.037 -0.089 0.000 0.632 203 A CB -0.202 18.781 19.000 -0.028 0.000 0.819 203 A HN 0.445 nan 8.150 nan 0.000 0.445 204 K N -2.773 117.485 120.400 -0.237 0.000 3.606 204 K HA -0.179 4.140 4.320 -0.001 0.000 0.289 204 K C -0.218 175.936 176.600 -0.743 0.000 1.221 204 K CA 1.871 57.962 56.287 -0.326 0.000 1.028 204 K CB -0.917 31.423 32.500 -0.266 0.000 1.299 204 K HN 0.526 nan 8.250 nan 0.000 0.454 205 K N 0.000 119.850 120.400 -0.917 0.000 2.780 205 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 205 K CA 0.000 55.701 56.287 -0.976 0.000 0.838 205 K CB 0.000 32.240 32.500 -0.434 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543