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 3f9k_1_F DATA FIRST_RESID 1 DATA SEQUENCE VLEKIEPAQE EHEKYHSNVK ELSHKFGIPN LVARQIVNSC AQCXXXXXXX DATA SEQUENCE XXXVNAELGT WQMDCTHLEG KIIIVAVHVA SGFIEAEVIP QESGRQTALF DATA SEQUENCE LLKLASRWPI THLHTDNGAN FTSQEVKMVA WWIGIEQSFG VPYNPQSQGV DATA SEQUENCE VEAMNHHLKN QISRIREQAN TIETIVLMAV HCMNFKRRGG IGDMTPSERL DATA SEQUENCE INMITT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.092 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 0.680 121.897 121.223 -0.009 0.000 2.395 2 L HA 0.231 4.571 4.340 -0.000 0.000 0.218 2 L C 2.161 179.017 176.870 -0.024 0.000 1.130 2 L CA 1.837 56.665 54.840 -0.020 0.000 0.826 2 L CB -0.705 41.343 42.059 -0.018 0.000 0.941 2 L HN 0.897 nan 8.230 nan 0.000 0.451 3 E N 2.342 122.535 120.200 -0.012 0.000 2.273 3 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 3 E C 2.012 178.601 176.600 -0.019 0.000 1.002 3 E CA 1.994 58.389 56.400 -0.008 0.000 0.828 3 E CB -0.656 29.049 29.700 0.007 0.000 0.747 3 E HN 0.770 nan 8.360 nan 0.000 0.491 4 K N -1.380 119.003 120.400 -0.029 0.000 2.352 4 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 4 K C 1.925 178.425 176.600 -0.167 0.000 1.038 4 K CA 0.332 56.581 56.287 -0.063 0.000 1.023 4 K CB 0.295 32.796 32.500 0.002 0.000 0.840 4 K HN 0.241 nan 8.250 nan 0.000 0.519 5 I N 2.264 122.764 120.570 -0.117 0.000 2.163 5 I HA -0.238 3.931 4.170 -0.000 0.000 0.240 5 I C 2.310 178.331 176.117 -0.161 0.000 1.081 5 I CA 1.532 62.755 61.300 -0.130 0.000 1.353 5 I CB -0.239 37.715 38.000 -0.078 0.000 1.054 5 I HN 0.101 nan 8.210 nan 0.000 0.407 6 E N 0.338 120.465 120.200 -0.122 0.000 2.048 6 E HA -0.240 4.109 4.350 -0.000 0.000 0.202 6 E C -0.007 176.498 176.600 -0.158 0.000 1.021 6 E CA 2.187 58.521 56.400 -0.109 0.000 0.825 6 E CB -1.878 27.780 29.700 -0.070 0.000 0.756 6 E HN 0.384 nan 8.360 nan 0.000 0.454 7 P HA -0.092 nan 4.420 nan 0.000 0.217 7 P C 1.243 178.218 177.300 -0.543 0.000 1.150 7 P CA 1.921 64.855 63.100 -0.276 0.000 0.832 7 P CB -0.129 31.428 31.700 -0.238 0.000 0.787 8 A N 0.666 122.997 122.820 -0.815 0.000 1.902 8 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 8 A C 2.241 179.679 177.584 -0.244 0.000 1.181 8 A CA 1.864 53.423 52.037 -0.798 0.000 0.623 8 A CB -1.314 17.340 19.000 -0.576 0.000 0.818 8 A HN 0.359 nan 8.150 nan 0.000 0.443 9 Q N -0.631 119.063 119.800 -0.176 0.000 2.245 9 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 9 Q C 1.786 177.757 176.000 -0.047 0.000 0.955 9 Q CA 1.328 57.085 55.803 -0.076 0.000 0.870 9 Q CB -0.387 28.301 28.738 -0.083 0.000 0.945 9 Q HN 0.706 nan 8.270 nan 0.000 0.461 10 E N 2.135 122.287 120.200 -0.079 0.000 2.058 10 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 10 E C 1.920 178.489 176.600 -0.052 0.000 0.997 10 E CA 1.752 58.114 56.400 -0.064 0.000 0.801 10 E CB -0.088 29.578 29.700 -0.056 0.000 0.746 10 E HN 0.452 nan 8.360 nan 0.000 0.450 11 E N -0.694 119.521 120.200 0.024 0.000 2.085 11 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 11 E C 1.980 178.640 176.600 0.100 0.000 0.994 11 E CA 1.885 58.385 56.400 0.167 0.000 0.801 11 E CB -0.415 29.556 29.700 0.452 0.000 0.743 11 E HN 0.599 nan 8.360 nan 0.000 0.453 12 H N -0.258 118.808 119.070 -0.007 0.000 2.363 12 H HA 0.060 4.615 4.556 -0.000 0.000 0.301 12 H C 1.808 176.942 175.328 -0.324 0.000 1.074 12 H CA 1.751 57.756 56.048 -0.072 0.000 1.354 12 H CB 0.149 29.888 29.762 -0.039 0.000 1.397 12 H HN 0.238 nan 8.280 nan 0.000 0.516 13 E N 0.108 120.222 120.200 -0.143 0.000 2.160 13 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 13 E C 2.000 178.371 176.600 -0.381 0.000 0.991 13 E CA 1.060 57.302 56.400 -0.263 0.000 0.810 13 E CB 0.105 29.734 29.700 -0.118 0.000 0.742 13 E HN 0.415 nan 8.360 nan 0.000 0.466 14 K N -0.690 119.470 120.400 -0.400 0.000 2.067 14 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 14 K C 1.089 177.379 176.600 -0.516 0.000 1.048 14 K CA 1.095 57.049 56.287 -0.556 0.000 0.954 14 K CB 0.227 32.182 32.500 -0.907 0.000 0.737 14 K HN 0.119 nan 8.250 nan 0.000 0.444 15 Y N -1.924 118.333 120.300 -0.071 0.000 2.430 15 Y HA 0.223 4.773 4.550 -0.000 0.000 0.254 15 Y C -0.193 175.702 175.900 -0.008 0.000 1.088 15 Y CA -0.346 57.768 58.100 0.024 0.000 1.267 15 Y CB 0.448 38.958 38.460 0.082 0.000 1.204 15 Y HN 0.088 nan 8.280 nan 0.000 0.515 16 H N -0.306 118.622 119.070 -0.237 0.000 2.886 16 H HA -0.139 4.416 4.556 -0.000 0.000 0.294 16 H C -0.070 175.051 175.328 -0.344 0.000 1.246 16 H CA 0.502 56.116 56.048 -0.724 0.000 1.142 16 H CB -1.636 27.916 29.762 -0.351 0.000 1.358 16 H HN 0.181 nan 8.280 nan 0.000 0.406 17 S N 2.059 117.750 115.700 -0.014 0.000 2.593 17 S HA -0.012 4.458 4.470 -0.000 0.000 0.300 17 S C 1.262 176.003 174.600 0.235 0.000 1.267 17 S CA 0.231 58.524 58.200 0.156 0.000 1.065 17 S CB 0.689 64.031 63.200 0.237 0.000 0.807 17 S HN 0.573 nan 8.310 nan 0.000 0.499 18 N N 2.238 121.044 118.700 0.177 0.000 2.294 18 N HA 0.082 4.821 4.740 -0.000 0.000 0.248 18 N C 1.111 176.724 175.510 0.172 0.000 1.300 18 N CA -0.591 52.566 53.050 0.178 0.000 0.925 18 N CB -0.326 38.224 38.487 0.105 0.000 1.188 18 N HN 0.206 nan 8.380 nan 0.000 0.512 19 V N 0.503 120.496 119.914 0.132 0.000 2.233 19 V HA -0.239 3.880 4.120 -0.000 0.000 0.247 19 V C 2.341 178.500 176.094 0.109 0.000 1.050 19 V CA 2.087 64.453 62.300 0.110 0.000 1.010 19 V CB -0.863 31.005 31.823 0.075 0.000 0.637 19 V HN 0.666 nan 8.190 nan 0.000 0.444 20 K N -0.254 120.196 120.400 0.084 0.000 2.152 20 K HA -0.263 4.056 4.320 -0.000 0.000 0.206 20 K C 2.165 178.826 176.600 0.103 0.000 1.048 20 K CA 1.779 58.112 56.287 0.076 0.000 0.933 20 K CB -0.161 32.362 32.500 0.038 0.000 0.721 20 K HN 0.503 nan 8.250 nan 0.000 0.447 21 E N 1.471 121.734 120.200 0.104 0.000 2.046 21 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 21 E C 1.825 178.537 176.600 0.187 0.000 0.982 21 E CA 1.052 57.526 56.400 0.124 0.000 0.800 21 E CB -0.260 29.499 29.700 0.098 0.000 0.756 21 E HN 0.172 nan 8.360 nan 0.000 0.449 22 L N 0.242 121.600 121.223 0.224 0.000 2.013 22 L HA -0.219 4.120 4.340 -0.000 0.000 0.212 22 L C 2.613 179.662 176.870 0.298 0.000 1.073 22 L CA 1.572 56.604 54.840 0.321 0.000 0.753 22 L CB -0.620 41.606 42.059 0.278 0.000 0.890 22 L HN 0.169 nan 8.230 nan 0.000 0.432 23 S N -1.561 114.260 115.700 0.202 0.000 2.365 23 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 23 S C 1.956 176.645 174.600 0.150 0.000 1.039 23 S CA 1.336 59.633 58.200 0.162 0.000 1.033 23 S CB -0.473 62.801 63.200 0.123 0.000 0.887 23 S HN 0.499 nan 8.310 nan 0.000 0.447 24 H N 1.155 120.259 119.070 0.057 0.000 2.326 24 H HA -0.047 4.508 4.556 -0.000 0.000 0.301 24 H C 2.286 177.592 175.328 -0.038 0.000 1.081 24 H CA 1.960 58.016 56.048 0.014 0.000 1.334 24 H CB -0.127 29.638 29.762 0.004 0.000 1.385 24 H HN 0.205 nan 8.280 nan 0.000 0.504 25 K N 0.246 120.626 120.400 -0.033 0.000 2.097 25 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 25 K C 1.432 177.701 176.600 -0.551 0.000 1.049 25 K CA 1.683 57.761 56.287 -0.349 0.000 0.933 25 K CB -0.331 31.872 32.500 -0.495 0.000 0.717 25 K HN 0.222 nan 8.250 nan 0.000 0.442 26 F N -1.425 118.530 119.950 0.008 0.000 2.728 26 F HA 0.343 4.869 4.527 -0.000 0.000 0.314 26 F C 1.232 177.024 175.800 -0.013 0.000 1.094 26 F CA 0.101 58.103 58.000 0.004 0.000 1.217 26 F CB 0.870 39.886 39.000 0.027 0.000 1.056 26 F HN 0.175 nan 8.300 nan 0.000 0.577 27 G N 2.274 111.139 108.800 0.107 0.000 2.179 27 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 27 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 27 G C 0.375 175.327 174.900 0.087 0.000 1.010 27 G CA 0.387 45.523 45.100 0.061 0.000 0.736 27 G HN 0.534 nan 8.290 nan 0.000 0.513 28 I N -1.725 118.921 120.570 0.128 0.000 2.581 28 I HA 0.649 4.819 4.170 -0.000 0.000 0.288 28 I C -1.817 174.341 176.117 0.069 0.000 1.047 28 I CA -2.643 58.710 61.300 0.088 0.000 1.374 28 I CB 0.875 38.923 38.000 0.081 0.000 1.423 28 I HN -0.127 nan 8.210 nan 0.000 0.549 29 P HA 0.105 nan 4.420 nan 0.000 0.269 29 P C -0.101 177.223 177.300 0.039 0.000 1.209 29 P CA 0.054 63.176 63.100 0.037 0.000 0.776 29 P CB 0.535 32.250 31.700 0.024 0.000 0.876 30 N N 2.041 120.764 118.700 0.039 0.000 2.094 30 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 30 N C 1.430 176.958 175.510 0.031 0.000 1.023 30 N CA 1.515 54.589 53.050 0.040 0.000 0.857 30 N CB -0.478 38.030 38.487 0.035 0.000 1.013 30 N HN 0.269 nan 8.380 nan 0.000 0.426 31 L N 0.015 121.251 121.223 0.022 0.000 2.083 31 L HA -0.078 4.261 4.340 -0.000 0.000 0.209 31 L C 2.124 178.999 176.870 0.008 0.000 1.083 31 L CA 0.979 55.827 54.840 0.013 0.000 0.752 31 L CB -1.242 40.823 42.059 0.010 0.000 0.899 31 L HN 0.132 nan 8.230 nan 0.000 0.433 32 V N 0.099 120.018 119.914 0.009 0.000 2.358 32 V HA -0.217 3.902 4.120 -0.000 0.000 0.246 32 V C 2.839 178.932 176.094 -0.001 0.000 1.047 32 V CA 1.440 63.739 62.300 -0.000 0.000 1.035 32 V CB -1.121 30.702 31.823 0.000 0.000 0.658 32 V HN 0.433 nan 8.190 nan 0.000 0.452 33 A N 0.351 123.184 122.820 0.021 0.000 1.877 33 A HA -0.257 4.062 4.320 -0.000 0.000 0.216 33 A C 2.426 180.019 177.584 0.015 0.000 1.186 33 A CA 2.099 54.157 52.037 0.034 0.000 0.620 33 A CB -0.587 18.456 19.000 0.072 0.000 0.822 33 A HN 0.486 nan 8.150 nan 0.000 0.443 34 R N -0.197 120.313 120.500 0.016 0.000 2.091 34 R HA -0.256 4.083 4.340 -0.000 0.000 0.238 34 R C 2.417 178.709 176.300 -0.013 0.000 1.136 34 R CA 2.083 58.189 56.100 0.009 0.000 0.959 34 R CB -0.286 30.022 30.300 0.014 0.000 0.856 34 R HN 0.689 nan 8.270 nan 0.000 0.437 35 Q N 0.676 120.464 119.800 -0.020 0.000 2.119 35 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 35 Q C 1.827 177.789 176.000 -0.063 0.000 0.972 35 Q CA 1.939 57.723 55.803 -0.032 0.000 0.847 35 Q CB -0.397 28.326 28.738 -0.025 0.000 0.903 35 Q HN 0.524 nan 8.270 nan 0.000 0.433 36 I N 0.065 120.583 120.570 -0.086 0.000 2.226 36 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 36 I C 2.059 178.001 176.117 -0.291 0.000 1.100 36 I CA 1.040 62.243 61.300 -0.161 0.000 1.374 36 I CB -0.267 37.642 38.000 -0.152 0.000 1.057 36 I HN 0.142 nan 8.210 nan 0.000 0.413 37 V N 1.122 120.894 119.914 -0.237 0.000 2.358 37 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 37 V C 2.120 178.162 176.094 -0.087 0.000 1.047 37 V CA 1.763 63.929 62.300 -0.223 0.000 1.035 37 V CB -0.802 31.017 31.823 -0.006 0.000 0.658 37 V HN 0.430 nan 8.190 nan 0.000 0.452 38 N N 0.985 119.656 118.700 -0.049 0.000 2.142 38 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 38 N C 1.962 177.461 175.510 -0.018 0.000 1.023 38 N CA 1.767 54.808 53.050 -0.015 0.000 0.852 38 N CB -0.535 37.947 38.487 -0.009 0.000 0.998 38 N HN 0.611 nan 8.380 nan 0.000 0.424 39 S N -0.827 114.848 115.700 -0.043 0.000 2.660 39 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 39 S C 0.893 175.481 174.600 -0.020 0.000 0.966 39 S CA -0.432 57.750 58.200 -0.031 0.000 0.940 39 S CB -0.879 62.296 63.200 -0.042 0.000 0.773 39 S HN 0.317 nan 8.310 nan 0.000 0.535 40 C N 1.621 120.912 119.300 -0.015 0.000 2.369 40 C HA 0.792 5.252 4.460 -0.000 0.000 0.358 40 C C 1.943 176.995 174.990 0.103 0.000 1.274 40 C CA -0.256 58.801 59.018 0.066 0.000 1.935 40 C CB -0.051 27.772 27.740 0.139 0.000 2.431 40 C HN 0.629 nan 8.230 nan 0.000 0.545 41 A N 3.809 126.696 122.820 0.112 0.000 1.917 41 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 41 A C 1.810 179.439 177.584 0.074 0.000 1.182 41 A CA 1.800 53.886 52.037 0.082 0.000 0.633 41 A CB -0.361 18.685 19.000 0.077 0.000 0.819 41 A HN 0.937 nan 8.150 nan 0.000 0.448 42 Q N -1.746 118.110 119.800 0.094 0.000 2.222 42 Q HA 0.280 4.620 4.340 -0.000 0.000 0.206 42 Q C -0.325 175.695 176.000 0.034 0.000 0.877 42 Q CA -0.102 55.713 55.803 0.019 0.000 0.958 42 Q CB 0.358 29.034 28.738 -0.103 0.000 1.075 42 Q HN 0.684 nan 8.270 nan 0.000 0.483 55 N N 0.501 119.147 118.700 -0.089 0.000 2.746 55 N HA 0.745 5.485 4.740 -0.000 0.000 0.250 55 N C -0.806 174.653 175.510 -0.084 0.000 1.146 55 N CA 0.556 53.557 53.050 -0.080 0.000 0.828 55 N CB 1.273 39.724 38.487 -0.061 0.000 1.158 55 N HN 1.181 nan 8.380 nan 0.000 0.519 56 A N 1.210 123.965 122.820 -0.108 0.000 2.504 56 A HA 0.688 5.008 4.320 -0.000 0.000 0.285 56 A C -0.763 176.760 177.584 -0.102 0.000 1.261 56 A CA -0.633 51.342 52.037 -0.105 0.000 0.741 56 A CB 0.668 19.589 19.000 -0.131 0.000 1.327 56 A HN 0.474 nan 8.150 nan 0.000 0.441 57 E N -0.608 119.545 120.200 -0.078 0.000 2.398 57 E HA 0.224 4.574 4.350 -0.000 0.000 0.263 57 E C 0.944 177.514 176.600 -0.051 0.000 1.046 57 E CA -0.027 56.346 56.400 -0.045 0.000 0.908 57 E CB 0.758 30.447 29.700 -0.018 0.000 0.963 57 E HN 0.596 nan 8.360 nan 0.000 0.431 58 L N 3.177 124.411 121.223 0.018 0.000 2.131 58 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 58 L C 1.634 178.639 176.870 0.226 0.000 1.092 58 L CA 2.456 57.366 54.840 0.117 0.000 0.759 58 L CB -0.415 41.701 42.059 0.095 0.000 0.903 58 L HN 0.629 nan 8.230 nan 0.000 0.435 59 G N -1.594 107.307 108.800 0.170 0.000 2.920 59 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.208 59 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.208 59 G C 0.475 175.580 174.900 0.342 0.000 1.159 59 G CA 0.350 45.606 45.100 0.261 0.000 0.784 59 G HN 0.366 nan 8.290 nan 0.000 0.535 60 T N 1.144 115.805 114.554 0.177 0.000 2.780 60 T HA 0.392 4.742 4.350 -0.000 0.000 0.294 60 T C -1.091 173.603 174.700 -0.009 0.000 0.949 60 T CA -0.061 62.134 62.100 0.158 0.000 1.074 60 T CB 0.868 69.802 68.868 0.110 0.000 0.910 60 T HN 0.248 nan 8.240 nan 0.000 0.501 61 W N 1.583 122.839 121.300 -0.073 0.000 2.864 61 W HA 0.536 5.196 4.660 -0.000 0.000 0.343 61 W C -0.045 176.410 176.519 -0.107 0.000 1.109 61 W CA -0.885 56.419 57.345 -0.069 0.000 1.192 61 W CB 1.376 30.828 29.460 -0.013 0.000 1.426 61 W HN 0.434 nan 8.180 nan 0.000 0.529 62 Q N 2.132 122.025 119.800 0.155 0.000 2.337 62 Q HA 0.651 4.991 4.340 -0.000 0.000 0.266 62 Q C -0.897 175.151 176.000 0.079 0.000 1.023 62 Q CA -0.973 54.867 55.803 0.062 0.000 0.829 62 Q CB 2.895 31.662 28.738 0.048 0.000 1.306 62 Q HN 0.475 nan 8.270 nan 0.000 0.449 63 M N 1.718 121.274 119.600 -0.073 0.000 2.602 63 M HA 0.502 4.982 4.480 -0.000 0.000 0.312 63 M C -1.727 174.446 176.300 -0.212 0.000 1.181 63 M CA -0.246 55.023 55.300 -0.050 0.000 0.910 63 M CB 1.809 34.376 32.600 -0.055 0.000 1.723 63 M HN 0.664 nan 8.290 nan 0.000 0.459 64 D N 1.048 121.511 120.400 0.106 0.000 2.710 64 D HA 0.466 5.106 4.640 -0.000 0.000 0.276 64 D C -2.007 174.482 176.300 0.314 0.000 1.267 64 D CA -0.222 53.932 54.000 0.256 0.000 0.772 64 D CB 1.940 42.812 40.800 0.121 0.000 1.299 64 D HN 0.726 nan 8.370 nan 0.000 0.421 65 C N 0.394 119.845 119.300 0.253 0.000 2.493 65 C HA 0.928 5.388 4.460 -0.000 0.000 0.326 65 C C -0.052 174.902 174.990 -0.061 0.000 1.200 65 C CA -0.306 58.722 59.018 0.018 0.000 1.739 65 C CB 1.349 29.046 27.740 -0.072 0.000 2.300 65 C HN 0.531 nan 8.230 nan 0.000 0.500 66 T N 0.404 114.829 114.554 -0.216 0.000 2.864 66 T HA 0.594 4.944 4.350 -0.000 0.000 0.299 66 T C -1.696 172.762 174.700 -0.402 0.000 1.166 66 T CA -0.374 61.617 62.100 -0.181 0.000 1.007 66 T CB 0.914 69.724 68.868 -0.098 0.000 1.219 66 T HN 0.790 nan 8.240 nan 0.000 0.506 67 H N 1.041 120.084 119.070 -0.045 0.000 2.572 67 H HA 0.804 5.359 4.556 -0.000 0.000 0.359 67 H C -0.810 174.494 175.328 -0.041 0.000 1.134 67 H CA -0.723 55.302 56.048 -0.039 0.000 1.187 67 H CB 1.689 31.433 29.762 -0.031 0.000 1.597 67 H HN 0.381 nan 8.280 nan 0.000 0.524 68 L N 1.725 122.988 121.223 0.068 0.000 2.543 68 L HA 0.229 4.569 4.340 -0.000 0.000 0.265 68 L C -0.591 176.295 176.870 0.027 0.000 0.945 68 L CA -0.490 54.367 54.840 0.029 0.000 0.869 68 L CB 1.431 43.489 42.059 -0.002 0.000 1.294 68 L HN 0.913 nan 8.230 nan 0.000 0.405 69 E N 3.215 123.429 120.200 0.024 0.000 2.328 69 E HA -0.272 4.078 4.350 -0.000 0.000 0.233 69 E C 0.974 177.587 176.600 0.022 0.000 1.219 69 E CA 0.794 57.205 56.400 0.018 0.000 0.717 69 E CB -1.044 28.663 29.700 0.012 0.000 1.210 69 E HN 1.149 nan 8.360 nan 0.000 0.381 70 G N -0.499 108.322 108.800 0.035 0.000 2.189 70 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.267 70 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.267 70 G C 0.263 175.193 174.900 0.050 0.000 0.975 70 G CA 1.009 46.133 45.100 0.039 0.000 0.644 70 G HN 0.215 nan 8.290 nan 0.000 0.537 71 K N -0.081 120.343 120.400 0.041 0.000 2.098 71 K HA 0.737 5.057 4.320 -0.000 0.000 0.258 71 K C 0.559 177.157 176.600 -0.004 0.000 0.973 71 K CA -0.661 55.636 56.287 0.016 0.000 0.898 71 K CB 0.940 33.437 32.500 -0.006 0.000 1.057 71 K HN 0.208 nan 8.250 nan 0.000 0.447 72 I N 4.305 124.843 120.570 -0.052 0.000 2.304 72 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 72 I C -0.329 175.672 176.117 -0.193 0.000 1.018 72 I CA -0.457 60.736 61.300 -0.178 0.000 1.260 72 I CB 0.635 38.547 38.000 -0.146 0.000 1.390 72 I HN 0.326 nan 8.210 nan 0.000 0.475 73 I N 7.333 127.758 120.570 -0.242 0.000 2.339 73 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 73 I C -0.089 175.898 176.117 -0.218 0.000 0.994 73 I CA -0.464 60.720 61.300 -0.193 0.000 1.191 73 I CB 1.895 39.815 38.000 -0.133 0.000 1.343 73 I HN 0.511 nan 8.210 nan 0.000 0.458 74 I N 7.204 127.607 120.570 -0.277 0.000 2.396 74 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 74 I C -0.902 175.060 176.117 -0.257 0.000 0.999 74 I CA -0.412 60.702 61.300 -0.310 0.000 1.310 74 I CB 1.184 38.858 38.000 -0.544 0.000 1.404 74 I HN 0.249 nan 8.210 nan 0.000 0.496 75 V N 7.072 126.983 119.914 -0.004 0.000 2.638 75 V HA 0.713 4.832 4.120 -0.000 0.000 0.306 75 V C -0.372 175.907 176.094 0.308 0.000 1.052 75 V CA -0.524 61.859 62.300 0.138 0.000 0.885 75 V CB 1.597 33.469 31.823 0.081 0.000 0.999 75 V HN 0.828 nan 8.190 nan 0.000 0.424 76 A N 4.452 127.529 122.820 0.427 0.000 2.355 76 A HA 0.941 5.261 4.320 -0.000 0.000 0.317 76 A C -1.082 176.748 177.584 0.411 0.000 1.094 76 A CA -0.586 51.722 52.037 0.452 0.000 0.764 76 A CB 1.828 21.123 19.000 0.492 0.000 1.230 76 A HN 0.771 nan 8.150 nan 0.000 0.448 77 V N 2.879 122.989 119.914 0.327 0.000 2.531 77 V HA 0.291 4.411 4.120 -0.000 0.000 0.301 77 V C 0.020 176.002 176.094 -0.187 0.000 1.034 77 V CA -0.620 61.734 62.300 0.091 0.000 0.865 77 V CB 1.573 33.398 31.823 0.004 0.000 0.995 77 V HN 0.971 nan 8.190 nan 0.000 0.424 78 H N 3.935 122.498 119.070 -0.846 0.000 3.015 78 H HA 0.179 4.735 4.556 -0.000 0.000 0.268 78 H C 0.797 175.738 175.328 -0.644 0.000 1.113 78 H CA -0.065 55.133 56.048 -1.416 0.000 1.479 78 H CB 1.552 30.264 29.762 -1.749 0.000 1.493 78 H HN 0.553 nan 8.280 nan 0.000 0.486 79 V N 5.345 124.792 119.914 -0.779 0.000 2.332 79 V HA -0.322 3.797 4.120 -0.000 0.000 0.248 79 V C 2.641 178.475 176.094 -0.433 0.000 1.055 79 V CA 2.079 64.106 62.300 -0.455 0.000 1.038 79 V CB -1.006 30.624 31.823 -0.322 0.000 0.651 79 V HN 0.842 nan 8.190 nan 0.000 0.450 80 A N 0.508 122.945 122.820 -0.639 0.000 1.930 80 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 80 A C 2.467 179.938 177.584 -0.189 0.000 1.175 80 A CA 2.280 54.103 52.037 -0.357 0.000 0.627 80 A CB -0.503 18.310 19.000 -0.312 0.000 0.815 80 A HN 0.694 nan 8.150 nan 0.000 0.443 81 S N -2.981 112.661 115.700 -0.097 0.000 2.483 81 S HA 0.403 4.872 4.470 -0.000 0.000 0.221 81 S C 1.500 176.059 174.600 -0.068 0.000 1.030 81 S CA 1.164 59.352 58.200 -0.021 0.000 0.925 81 S CB 0.039 63.256 63.200 0.028 0.000 0.795 81 S HN 1.905 nan 8.310 nan 0.000 0.511 82 G N 0.861 109.599 108.800 -0.104 0.000 2.157 82 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.248 82 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.248 82 G C -0.120 174.725 174.900 -0.092 0.000 0.979 82 G CA 0.008 45.043 45.100 -0.109 0.000 0.650 82 G HN 0.615 nan 8.290 nan 0.000 0.529 83 F N 2.130 121.932 119.950 -0.247 0.000 2.538 83 F HA 0.550 5.076 4.527 -0.001 0.000 0.371 83 F C 0.917 176.616 175.800 -0.168 0.000 1.087 83 F CA 0.001 57.844 58.000 -0.262 0.000 1.250 83 F CB 0.349 39.104 39.000 -0.410 0.000 1.110 83 F HN 0.382 nan 8.300 nan 0.000 0.570 84 I N 3.119 123.351 120.570 -0.563 0.000 2.646 84 I HA 0.591 4.761 4.170 -0.000 0.000 0.299 84 I C -1.278 174.723 176.117 -0.192 0.000 1.036 84 I CA -0.737 60.438 61.300 -0.208 0.000 1.074 84 I CB 2.170 40.109 38.000 -0.102 0.000 1.258 84 I HN 0.413 nan 8.210 nan 0.000 0.430 85 E N 4.015 124.330 120.200 0.192 0.000 2.248 85 E HA 0.770 5.120 4.350 -0.000 0.000 0.267 85 E C -1.223 175.603 176.600 0.376 0.000 0.877 85 E CA -0.965 55.623 56.400 0.313 0.000 0.759 85 E CB 2.429 32.400 29.700 0.452 0.000 1.182 85 E HN 0.898 nan 8.360 nan 0.000 0.418 86 A N 2.572 125.566 122.820 0.290 0.000 2.594 86 A HA 0.695 5.015 4.320 -0.000 0.000 0.295 86 A C -1.134 176.492 177.584 0.071 0.000 1.071 86 A CA -0.586 51.536 52.037 0.142 0.000 0.685 86 A CB 2.226 21.262 19.000 0.061 0.000 1.285 86 A HN 0.600 nan 8.150 nan 0.000 0.405 87 E N 0.431 120.565 120.200 -0.111 0.000 2.388 87 E HA 0.492 4.842 4.350 -0.000 0.000 0.280 87 E C -1.870 174.632 176.600 -0.162 0.000 1.019 87 E CA -0.596 55.743 56.400 -0.101 0.000 0.806 87 E CB 2.143 31.788 29.700 -0.091 0.000 1.246 87 E HN 0.519 nan 8.360 nan 0.000 0.443 88 V N 4.554 124.413 119.914 -0.091 0.000 2.461 88 V HA 0.343 4.462 4.120 -0.000 0.000 0.275 88 V C 0.290 176.328 176.094 -0.093 0.000 1.047 88 V CA -0.215 62.030 62.300 -0.092 0.000 0.955 88 V CB 0.596 32.390 31.823 -0.049 0.000 0.988 88 V HN 0.449 nan 8.190 nan 0.000 0.471 89 I N 4.106 124.608 120.570 -0.113 0.000 2.493 89 I HA 0.549 4.719 4.170 -0.000 0.000 0.298 89 I C -1.497 174.583 176.117 -0.060 0.000 0.998 89 I CA -2.291 58.956 61.300 -0.088 0.000 1.137 89 I CB 2.024 39.954 38.000 -0.116 0.000 1.310 89 I HN 0.337 nan 8.210 nan 0.000 0.445 90 P HA -0.155 nan 4.420 nan 0.000 0.215 90 P C -0.202 177.083 177.300 -0.025 0.000 1.153 90 P CA 1.619 64.705 63.100 -0.025 0.000 0.853 90 P CB 0.096 31.786 31.700 -0.017 0.000 0.788 91 Q N -0.919 118.862 119.800 -0.032 0.000 2.418 91 Q HA 0.250 4.590 4.340 -0.000 0.000 0.282 91 Q C -0.695 175.274 176.000 -0.052 0.000 1.044 91 Q CA -0.695 55.090 55.803 -0.031 0.000 0.813 91 Q CB 1.346 30.071 28.738 -0.022 0.000 1.428 91 Q HN -0.047 nan 8.270 nan 0.000 0.402 92 E N 1.488 121.657 120.200 -0.052 0.000 2.888 92 E HA 0.071 4.420 4.350 -0.000 0.000 0.271 92 E C -0.350 176.187 176.600 -0.106 0.000 1.527 92 E CA -0.043 56.302 56.400 -0.091 0.000 1.700 92 E CB -0.049 29.617 29.700 -0.057 0.000 1.410 92 E HN 0.583 nan 8.360 nan 0.000 0.445 93 S N -1.787 113.863 115.700 -0.083 0.000 2.652 93 S HA 0.358 4.827 4.470 -0.000 0.000 0.270 93 S C 1.426 175.981 174.600 -0.076 0.000 1.243 93 S CA -0.453 57.707 58.200 -0.068 0.000 0.999 93 S CB 1.670 64.847 63.200 -0.039 0.000 0.973 93 S HN 0.211 nan 8.310 nan 0.000 0.544 94 G N 0.776 109.544 108.800 -0.053 0.000 2.440 94 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 94 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 94 G C 1.436 176.339 174.900 0.006 0.000 1.154 94 G CA 0.914 45.999 45.100 -0.025 0.000 0.767 94 G HN 0.838 nan 8.290 nan 0.000 0.552 95 R N -0.365 120.136 120.500 0.003 0.000 2.073 95 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 95 R C 2.638 178.955 176.300 0.029 0.000 1.134 95 R CA 1.493 57.602 56.100 0.016 0.000 0.952 95 R CB -0.252 30.051 30.300 0.006 0.000 0.850 95 R HN 0.223 nan 8.270 nan 0.000 0.433 96 Q N -0.107 119.701 119.800 0.013 0.000 2.124 96 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 96 Q C 2.063 178.106 176.000 0.072 0.000 0.977 96 Q CA 2.138 57.955 55.803 0.023 0.000 0.850 96 Q CB -0.375 28.352 28.738 -0.017 0.000 0.901 96 Q HN 0.428 nan 8.270 nan 0.000 0.429 97 T N 1.378 115.966 114.554 0.057 0.000 2.674 97 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 97 T C 1.910 176.736 174.700 0.210 0.000 1.039 97 T CA 1.574 63.764 62.100 0.150 0.000 1.150 97 T CB -0.368 68.543 68.868 0.071 0.000 0.864 97 T HN 0.423 nan 8.240 nan 0.000 0.427 98 A N 1.438 124.341 122.820 0.139 0.000 1.917 98 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 98 A C 2.225 179.873 177.584 0.107 0.000 1.182 98 A CA 1.313 53.423 52.037 0.122 0.000 0.633 98 A CB -0.886 18.167 19.000 0.087 0.000 0.819 98 A HN 0.324 nan 8.150 nan 0.000 0.448 99 L N -1.879 119.407 121.223 0.104 0.000 2.017 99 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 99 L C 2.278 179.237 176.870 0.148 0.000 1.073 99 L CA 1.774 56.671 54.840 0.096 0.000 0.745 99 L CB -1.387 40.722 42.059 0.083 0.000 0.894 99 L HN 0.508 nan 8.230 nan 0.000 0.432 100 F N -0.558 119.413 119.950 0.037 0.000 2.134 100 F HA -0.228 4.298 4.527 -0.000 0.000 0.299 100 F C 2.413 178.238 175.800 0.043 0.000 1.097 100 F CA 1.306 59.334 58.000 0.047 0.000 1.264 100 F CB -0.398 38.643 39.000 0.068 0.000 1.001 100 F HN -0.008 nan 8.300 nan 0.000 0.479 101 L N -0.367 120.868 121.223 0.019 0.000 2.012 101 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 101 L C 2.468 179.272 176.870 -0.111 0.000 1.073 101 L CA 1.546 56.331 54.840 -0.092 0.000 0.748 101 L CB -0.595 41.490 42.059 0.044 0.000 0.891 101 L HN 0.237 nan 8.230 nan 0.000 0.431 102 L N -0.363 120.841 121.223 -0.031 0.000 2.079 102 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 102 L C 2.649 179.479 176.870 -0.066 0.000 1.081 102 L CA 1.471 56.299 54.840 -0.021 0.000 0.752 102 L CB -0.375 41.678 42.059 -0.009 0.000 0.896 102 L HN 0.280 nan 8.230 nan 0.000 0.433 103 K N -0.381 119.962 120.400 -0.094 0.000 2.002 103 K HA -0.223 4.096 4.320 -0.000 0.000 0.209 103 K C 2.009 178.494 176.600 -0.192 0.000 1.048 103 K CA 1.202 57.421 56.287 -0.113 0.000 0.930 103 K CB -0.336 32.123 32.500 -0.069 0.000 0.714 103 K HN 0.036 nan 8.250 nan 0.000 0.438 104 L N 1.099 122.132 121.223 -0.317 0.000 2.013 104 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 104 L C 2.228 178.951 176.870 -0.245 0.000 1.073 104 L CA 1.980 56.620 54.840 -0.333 0.000 0.753 104 L CB -0.681 41.048 42.059 -0.550 0.000 0.890 104 L HN 0.202 nan 8.230 nan 0.000 0.432 105 A N -1.764 120.936 122.820 -0.201 0.000 2.121 105 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 105 A C 2.349 179.872 177.584 -0.101 0.000 1.154 105 A CA 1.350 53.311 52.037 -0.126 0.000 0.679 105 A CB -0.777 18.190 19.000 -0.055 0.000 0.795 105 A HN 0.594 nan 8.150 nan 0.000 0.458 106 S N -1.325 114.303 115.700 -0.120 0.000 2.561 106 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 106 S C 1.692 176.165 174.600 -0.211 0.000 0.977 106 S CA 0.709 58.841 58.200 -0.114 0.000 0.926 106 S CB -0.077 63.072 63.200 -0.085 0.000 0.769 106 S HN 0.626 nan 8.310 nan 0.000 0.533 107 R N -1.252 119.039 120.500 -0.347 0.000 2.215 107 R HA 0.335 4.675 4.340 -0.000 0.000 0.190 107 R C -0.475 175.422 176.300 -0.672 0.000 0.968 107 R CA 0.164 55.869 56.100 -0.658 0.000 1.122 107 R CB 0.324 29.962 30.300 -1.102 0.000 1.151 107 R HN 0.405 nan 8.270 nan 0.000 0.582 108 W N 1.710 122.925 121.300 -0.141 0.000 2.639 108 W HA 0.387 5.047 4.660 -0.000 0.000 0.347 108 W C -2.190 174.276 176.519 -0.089 0.000 1.067 108 W CA -2.478 54.802 57.345 -0.109 0.000 1.218 108 W CB 0.695 30.075 29.460 -0.133 0.000 1.393 108 W HN -0.179 nan 8.180 nan 0.000 0.557 109 P HA 0.137 nan 4.420 nan 0.000 0.252 109 P C -0.246 177.180 177.300 0.209 0.000 1.727 109 P CA 0.279 63.476 63.100 0.163 0.000 1.134 109 P CB -0.105 31.683 31.700 0.147 0.000 1.876 110 I N 2.042 122.669 120.570 0.096 0.000 2.416 110 I HA 0.034 4.204 4.170 -0.000 0.000 0.288 110 I C 1.170 177.345 176.117 0.095 0.000 1.051 110 I CA 0.472 61.817 61.300 0.076 0.000 1.375 110 I CB 1.173 39.082 38.000 -0.152 0.000 1.407 110 I HN 0.195 nan 8.210 nan 0.000 0.516 111 T N 3.841 118.496 114.554 0.168 0.000 3.026 111 T HA 0.022 4.372 4.350 -0.000 0.000 0.245 111 T C -0.212 174.595 174.700 0.178 0.000 1.004 111 T CA 0.512 62.693 62.100 0.134 0.000 1.069 111 T CB 0.039 68.986 68.868 0.132 0.000 1.005 111 T HN 0.606 nan 8.240 nan 0.000 0.472 112 H N 0.354 119.481 119.070 0.095 0.000 2.877 112 H HA 0.616 5.172 4.556 -0.000 0.000 0.347 112 H C -1.639 173.744 175.328 0.092 0.000 1.042 112 H CA -0.799 55.288 56.048 0.066 0.000 1.276 112 H CB 0.669 30.459 29.762 0.046 0.000 1.681 112 H HN 0.060 nan 8.280 nan 0.000 0.521 113 L N 5.202 126.170 121.223 -0.425 0.000 2.322 113 L HA 0.425 4.764 4.340 -0.000 0.000 0.281 113 L C -1.100 175.417 176.870 -0.588 0.000 1.014 113 L CA -0.887 53.723 54.840 -0.382 0.000 0.815 113 L CB 1.003 42.944 42.059 -0.196 0.000 1.247 113 L HN 0.886 nan 8.230 nan 0.000 0.421 114 H N 2.614 121.372 119.070 -0.521 0.000 2.609 114 H HA 0.593 5.148 4.556 -0.000 0.000 0.344 114 H C -0.808 174.315 175.328 -0.342 0.000 1.040 114 H CA -0.194 55.597 56.048 -0.427 0.000 1.216 114 H CB 1.585 31.190 29.762 -0.261 0.000 1.529 114 H HN 0.671 nan 8.280 nan 0.000 0.519 115 T N 1.248 115.283 114.554 -0.865 0.000 2.812 115 T HA 0.351 4.701 4.350 -0.000 0.000 0.294 115 T C -0.314 174.153 174.700 -0.389 0.000 1.159 115 T CA -0.941 60.777 62.100 -0.637 0.000 1.008 115 T CB 1.408 69.753 68.868 -0.871 0.000 1.289 115 T HN 0.591 nan 8.240 nan 0.000 0.514 116 D N 0.313 120.644 120.400 -0.115 0.000 2.356 116 D HA 0.164 4.803 4.640 -0.000 0.000 0.258 116 D C 0.304 176.764 176.300 0.266 0.000 1.279 116 D CA -0.526 53.534 54.000 0.100 0.000 1.016 116 D CB -0.105 40.784 40.800 0.149 0.000 1.107 116 D HN 0.574 nan 8.370 nan 0.000 0.544 117 N N -1.785 117.041 118.700 0.209 0.000 2.314 117 N HA 0.243 4.983 4.740 -0.000 0.000 0.200 117 N C 0.333 175.925 175.510 0.137 0.000 1.135 117 N CA 0.022 53.157 53.050 0.141 0.000 0.835 117 N CB 0.494 39.006 38.487 0.041 0.000 0.989 117 N HN 0.559 nan 8.380 nan 0.000 0.478 118 G N 0.281 109.225 108.800 0.239 0.000 2.257 118 G HA2 0.091 4.051 3.960 -0.000 0.000 0.235 118 G HA3 0.091 4.051 3.960 -0.000 0.000 0.235 118 G C 1.204 176.130 174.900 0.044 0.000 1.225 118 G CA 0.171 45.349 45.100 0.130 0.000 0.878 118 G HN 0.284 nan 8.290 nan 0.000 0.505 119 A N 3.035 125.843 122.820 -0.019 0.000 1.958 119 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 119 A C 2.414 179.966 177.584 -0.053 0.000 1.178 119 A CA 2.153 54.169 52.037 -0.036 0.000 0.642 119 A CB -0.433 18.543 19.000 -0.040 0.000 0.816 119 A HN 0.872 nan 8.150 nan 0.000 0.453 120 N N -0.564 118.050 118.700 -0.144 0.000 2.120 120 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 120 N C 1.321 176.770 175.510 -0.101 0.000 1.024 120 N CA 1.851 54.779 53.050 -0.203 0.000 0.852 120 N CB -0.858 37.388 38.487 -0.402 0.000 1.003 120 N HN 0.410 nan 8.380 nan 0.000 0.424 121 F N 1.524 121.535 119.950 0.102 0.000 2.367 121 F HA 0.060 4.587 4.527 -0.000 0.000 0.298 121 F C 2.252 178.199 175.800 0.244 0.000 1.094 121 F CA 1.280 59.390 58.000 0.182 0.000 1.409 121 F CB -0.942 38.190 39.000 0.219 0.000 1.064 121 F HN 0.218 nan 8.300 nan 0.000 0.528 122 T N -2.691 112.008 114.554 0.241 0.000 3.163 122 T HA 0.160 4.509 4.350 -0.000 0.000 0.252 122 T C 0.788 175.511 174.700 0.038 0.000 1.056 122 T CA 0.082 62.195 62.100 0.021 0.000 0.947 122 T CB -0.879 67.841 68.868 -0.246 0.000 1.016 122 T HN 0.120 nan 8.240 nan 0.000 0.554 123 S N 0.523 116.271 115.700 0.080 0.000 2.589 123 S HA 0.190 4.660 4.470 -0.000 0.000 0.265 123 S C 1.241 175.879 174.600 0.063 0.000 1.342 123 S CA -0.444 57.783 58.200 0.046 0.000 1.005 123 S CB 1.176 64.395 63.200 0.032 0.000 0.909 123 S HN 0.185 nan 8.310 nan 0.000 0.555 124 Q N 0.413 120.236 119.800 0.038 0.000 2.123 124 Q HA -0.002 4.337 4.340 -0.000 0.000 0.199 124 Q C 2.077 178.111 176.000 0.056 0.000 0.966 124 Q CA 1.963 57.789 55.803 0.038 0.000 0.845 124 Q CB -0.357 28.389 28.738 0.013 0.000 0.907 124 Q HN 0.943 nan 8.270 nan 0.000 0.439 125 E N -1.246 118.986 120.200 0.053 0.000 2.106 125 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 125 E C 1.676 178.334 176.600 0.098 0.000 0.984 125 E CA 0.990 57.426 56.400 0.061 0.000 0.806 125 E CB 0.178 29.902 29.700 0.041 0.000 0.750 125 E HN 0.196 nan 8.360 nan 0.000 0.458 126 V N 1.441 121.426 119.914 0.119 0.000 2.358 126 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 126 V C 2.460 178.665 176.094 0.185 0.000 1.047 126 V CA 1.814 64.212 62.300 0.163 0.000 1.035 126 V CB -0.461 31.488 31.823 0.210 0.000 0.658 126 V HN 0.259 nan 8.190 nan 0.000 0.452 127 K N -0.786 119.721 120.400 0.178 0.000 2.113 127 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 127 K C 2.229 178.967 176.600 0.230 0.000 1.047 127 K CA 1.570 57.973 56.287 0.194 0.000 0.928 127 K CB -0.118 32.470 32.500 0.146 0.000 0.716 127 K HN 0.261 nan 8.250 nan 0.000 0.446 128 M N 0.356 120.077 119.600 0.202 0.000 2.099 128 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 128 M C 2.299 178.833 176.300 0.389 0.000 1.067 128 M CA 1.064 56.532 55.300 0.279 0.000 1.124 128 M CB -0.711 31.991 32.600 0.170 0.000 1.353 128 M HN -0.030 nan 8.290 nan 0.000 0.410 129 V N 0.676 120.746 119.914 0.260 0.000 2.287 129 V HA -0.289 3.830 4.120 -0.000 0.000 0.248 129 V C 2.681 178.940 176.094 0.275 0.000 1.053 129 V CA 1.997 64.446 62.300 0.247 0.000 1.027 129 V CB -1.351 30.564 31.823 0.152 0.000 0.646 129 V HN 0.513 nan 8.190 nan 0.000 0.447 130 A N -0.960 122.002 122.820 0.237 0.000 1.908 130 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 130 A C 1.972 179.691 177.584 0.226 0.000 1.181 130 A CA 2.224 54.379 52.037 0.197 0.000 0.627 130 A CB -0.978 18.133 19.000 0.186 0.000 0.818 130 A HN 0.787 nan 8.150 nan 0.000 0.445 131 W N -1.047 120.333 121.300 0.134 0.000 2.381 131 W HA -0.144 4.516 4.660 -0.001 0.000 0.301 131 W C 1.999 178.600 176.519 0.137 0.000 1.205 131 W CA 1.658 59.074 57.345 0.119 0.000 1.285 131 W CB -0.520 29.012 29.460 0.119 0.000 1.133 131 W HN 0.464 nan 8.180 nan 0.000 0.521 132 W N 0.852 122.093 121.300 -0.097 0.000 2.381 132 W HA -0.154 4.506 4.660 -0.000 0.000 0.301 132 W C 2.099 178.411 176.519 -0.345 0.000 1.205 132 W CA 2.233 59.328 57.345 -0.416 0.000 1.285 132 W CB -0.473 28.968 29.460 -0.032 0.000 1.133 132 W HN -0.209 nan 8.180 nan 0.000 0.521 133 I N 0.496 121.049 120.570 -0.027 0.000 2.353 133 I HA 0.043 4.213 4.170 -0.000 0.000 0.248 133 I C 1.601 177.559 176.117 -0.264 0.000 1.119 133 I CA 1.962 63.159 61.300 -0.173 0.000 1.417 133 I CB -1.676 36.350 38.000 0.044 0.000 1.078 133 I HN 0.258 nan 8.210 nan 0.000 0.421 134 G N 2.271 110.950 108.800 -0.202 0.000 2.683 134 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.234 134 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.234 134 G C -0.293 174.575 174.900 -0.054 0.000 1.135 134 G CA -0.438 44.560 45.100 -0.170 0.000 0.975 134 G HN 0.268 nan 8.290 nan 0.000 0.511 135 I N 0.216 120.791 120.570 0.009 0.000 2.433 135 I HA 0.413 4.582 4.170 -0.000 0.000 0.292 135 I C 0.463 176.630 176.117 0.084 0.000 1.001 135 I CA -0.846 60.482 61.300 0.047 0.000 1.119 135 I CB 1.931 39.954 38.000 0.039 0.000 1.289 135 I HN 0.243 nan 8.210 nan 0.000 0.438 136 E N 6.128 126.396 120.200 0.114 0.000 2.283 136 E HA 0.262 4.612 4.350 -0.000 0.000 0.278 136 E C -1.043 175.644 176.600 0.145 0.000 1.027 136 E CA -0.450 56.039 56.400 0.148 0.000 0.843 136 E CB 1.023 30.819 29.700 0.160 0.000 1.062 136 E HN 0.522 nan 8.360 nan 0.000 0.401 137 Q N 1.558 121.402 119.800 0.074 0.000 2.306 137 Q HA 0.410 4.750 4.340 -0.000 0.000 0.265 137 Q C -0.916 174.971 176.000 -0.189 0.000 1.022 137 Q CA -0.830 54.884 55.803 -0.148 0.000 0.853 137 Q CB 2.086 30.726 28.738 -0.163 0.000 1.327 137 Q HN 0.551 nan 8.270 nan 0.000 0.449 138 S N 0.774 116.211 115.700 -0.439 0.000 2.569 138 S HA 0.815 5.285 4.470 -0.000 0.000 0.280 138 S C -1.145 173.008 174.600 -0.745 0.000 1.111 138 S CA -0.725 57.336 58.200 -0.232 0.000 0.887 138 S CB 1.043 64.442 63.200 0.330 0.000 1.095 138 S HN 0.424 nan 8.310 nan 0.000 0.476 139 F N 0.291 120.249 119.950 0.012 0.000 2.576 139 F HA 0.810 5.337 4.527 -0.001 0.000 0.313 139 F C 1.151 176.945 175.800 -0.011 0.000 1.078 139 F CA 0.313 58.227 58.000 -0.143 0.000 0.921 139 F CB 1.908 40.886 39.000 -0.037 0.000 1.232 139 F HN 1.183 nan 8.300 nan 0.000 0.459 140 G N 0.625 109.488 108.800 0.105 0.000 2.728 140 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.269 140 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.269 140 G C -1.006 174.070 174.900 0.295 0.000 1.334 140 G CA -0.370 44.840 45.100 0.184 0.000 0.974 140 G HN 0.759 nan 8.290 nan 0.000 0.550 141 V N 3.765 123.836 119.914 0.262 0.000 2.432 141 V HA 0.521 4.641 4.120 -0.000 0.000 0.275 141 V C -1.590 174.612 176.094 0.180 0.000 1.043 141 V CA -0.876 61.544 62.300 0.199 0.000 0.925 141 V CB 1.176 33.067 31.823 0.113 0.000 0.985 141 V HN 0.579 nan 8.190 nan 0.000 0.466 142 P HA 0.083 nan 4.420 nan 0.000 0.272 142 P C 0.257 177.543 177.300 -0.024 0.000 1.223 142 P CA -0.178 62.768 63.100 -0.256 0.000 0.784 142 P CB 0.505 31.952 31.700 -0.422 0.000 0.923 143 Y N 1.606 121.851 120.300 -0.091 0.000 2.274 143 Y HA -0.138 4.411 4.550 -0.001 0.000 0.290 143 Y C 0.791 176.654 175.900 -0.062 0.000 1.145 143 Y CA 1.222 59.290 58.100 -0.052 0.000 1.203 143 Y CB -0.195 38.234 38.460 -0.051 0.000 0.984 143 Y HN 0.276 nan 8.280 nan 0.000 0.533 144 N N 0.888 119.542 118.700 -0.076 0.000 2.420 144 N HA 0.146 4.886 4.740 -0.000 0.000 0.249 144 N C -2.176 173.256 175.510 -0.129 0.000 1.033 144 N CA -2.381 50.589 53.050 -0.133 0.000 0.944 144 N CB 1.375 39.820 38.487 -0.070 0.000 1.113 144 N HN -0.034 nan 8.380 nan 0.000 0.502 145 P HA -0.167 nan 4.420 nan 0.000 0.213 145 P C -0.227 177.029 177.300 -0.074 0.000 1.170 145 P CA 1.393 64.433 63.100 -0.101 0.000 0.898 145 P CB -0.016 31.622 31.700 -0.103 0.000 0.787 146 Q N -0.585 119.172 119.800 -0.072 0.000 2.474 146 Q HA 0.173 4.513 4.340 -0.000 0.000 0.256 146 Q C 0.774 176.732 176.000 -0.070 0.000 1.048 146 Q CA 0.649 56.415 55.803 -0.060 0.000 0.922 146 Q CB 0.101 28.804 28.738 -0.059 0.000 1.288 146 Q HN 0.142 nan 8.270 nan 0.000 0.484 147 S N -0.474 115.188 115.700 -0.064 0.000 2.765 147 S HA -0.241 4.229 4.470 -0.000 0.000 0.266 147 S C -0.164 174.394 174.600 -0.071 0.000 1.302 147 S CA 1.280 59.434 58.200 -0.077 0.000 1.274 147 S CB -1.332 61.808 63.200 -0.099 0.000 1.559 147 S HN 0.969 nan 8.310 nan 0.000 0.658 148 Q N 1.418 121.188 119.800 -0.050 0.000 2.296 148 Q HA 0.561 4.901 4.340 -0.000 0.000 0.257 148 Q C 1.040 177.046 176.000 0.010 0.000 0.942 148 Q CA 1.033 56.825 55.803 -0.018 0.000 0.939 148 Q CB 0.638 29.368 28.738 -0.014 0.000 1.198 148 Q HN 1.593 nan 8.270 nan 0.000 0.429 149 G N 2.429 111.251 108.800 0.037 0.000 2.132 149 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.234 149 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.234 149 G C 0.412 175.339 174.900 0.045 0.000 0.989 149 G CA 0.109 45.238 45.100 0.047 0.000 0.676 149 G HN 0.577 nan 8.290 nan 0.000 0.522 150 V N 0.410 120.344 119.914 0.032 0.000 2.283 150 V HA -0.199 3.921 4.120 -0.000 0.000 0.243 150 V C 2.959 179.085 176.094 0.053 0.000 1.039 150 V CA 2.381 64.698 62.300 0.028 0.000 1.016 150 V CB -0.600 31.214 31.823 -0.015 0.000 0.650 150 V HN 0.493 nan 8.190 nan 0.000 0.449 151 V N -0.025 119.922 119.914 0.054 0.000 2.287 151 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 151 V C 2.378 178.520 176.094 0.080 0.000 1.053 151 V CA 2.185 64.525 62.300 0.066 0.000 1.027 151 V CB -1.082 30.778 31.823 0.062 0.000 0.646 151 V HN 0.508 nan 8.190 nan 0.000 0.447 152 E N 1.154 121.406 120.200 0.087 0.000 2.058 152 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 152 E C 2.320 179.019 176.600 0.165 0.000 0.997 152 E CA 1.673 58.140 56.400 0.112 0.000 0.801 152 E CB -0.744 29.023 29.700 0.112 0.000 0.746 152 E HN 0.607 nan 8.360 nan 0.000 0.450 153 A N 0.777 123.671 122.820 0.125 0.000 1.877 153 A HA -0.219 4.100 4.320 -0.000 0.000 0.216 153 A C 2.108 179.768 177.584 0.127 0.000 1.186 153 A CA 1.678 53.774 52.037 0.098 0.000 0.620 153 A CB -0.432 18.632 19.000 0.108 0.000 0.822 153 A HN 0.130 nan 8.150 nan 0.000 0.443 154 M N 0.234 119.944 119.600 0.184 0.000 2.106 154 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 154 M C 1.747 178.114 176.300 0.112 0.000 1.068 154 M CA 1.400 56.817 55.300 0.195 0.000 1.100 154 M CB -1.771 30.895 32.600 0.110 0.000 1.351 154 M HN 0.430 nan 8.290 nan 0.000 0.404 155 N N -0.023 118.709 118.700 0.052 0.000 2.091 155 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 155 N C 1.632 177.068 175.510 -0.123 0.000 1.021 155 N CA 1.323 54.346 53.050 -0.045 0.000 0.862 155 N CB -0.649 37.781 38.487 -0.095 0.000 1.018 155 N HN 0.537 nan 8.380 nan 0.000 0.429 156 H N -0.217 118.801 119.070 -0.087 0.000 2.326 156 H HA -0.020 4.536 4.556 -0.000 0.000 0.301 156 H C 1.805 177.052 175.328 -0.135 0.000 1.081 156 H CA 1.108 57.069 56.048 -0.145 0.000 1.334 156 H CB -0.257 29.359 29.762 -0.242 0.000 1.385 156 H HN 0.421 nan 8.280 nan 0.000 0.504 157 H N 0.438 119.579 119.070 0.118 0.000 2.352 157 H HA -0.126 4.429 4.556 -0.001 0.000 0.299 157 H C 2.521 177.863 175.328 0.024 0.000 1.097 157 H CA 1.001 57.081 56.048 0.053 0.000 1.311 157 H CB -0.520 29.258 29.762 0.028 0.000 1.377 157 H HN 0.192 nan 8.280 nan 0.000 0.504 158 L N 1.524 122.821 121.223 0.123 0.000 2.012 158 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 158 L C 2.191 179.080 176.870 0.032 0.000 1.073 158 L CA 1.806 56.681 54.840 0.057 0.000 0.748 158 L CB -0.425 41.651 42.059 0.029 0.000 0.891 158 L HN 0.007 nan 8.230 nan 0.000 0.431 159 K N -0.710 119.694 120.400 0.006 0.000 2.057 159 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 159 K C 1.873 178.481 176.600 0.015 0.000 1.049 159 K CA 1.414 57.698 56.287 -0.006 0.000 0.931 159 K CB -0.252 32.221 32.500 -0.045 0.000 0.714 159 K HN 0.373 nan 8.250 nan 0.000 0.440 160 N N 0.993 119.714 118.700 0.035 0.000 2.104 160 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 160 N C 1.816 177.336 175.510 0.017 0.000 1.024 160 N CA 1.202 54.273 53.050 0.035 0.000 0.853 160 N CB -0.255 38.272 38.487 0.066 0.000 1.008 160 N HN 0.159 nan 8.380 nan 0.000 0.424 161 Q N 0.837 120.657 119.800 0.034 0.000 2.079 161 Q HA 0.060 4.399 4.340 -0.000 0.000 0.200 161 Q C 1.914 177.926 176.000 0.019 0.000 0.974 161 Q CA 0.926 56.743 55.803 0.024 0.000 0.840 161 Q CB -0.260 28.507 28.738 0.048 0.000 0.898 161 Q HN 0.293 nan 8.270 nan 0.000 0.430 162 I N 0.191 120.776 120.570 0.024 0.000 2.194 162 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 162 I C 2.312 178.435 176.117 0.010 0.000 1.093 162 I CA 1.680 62.993 61.300 0.023 0.000 1.355 162 I CB -1.452 36.558 38.000 0.016 0.000 1.046 162 I HN 0.303 nan 8.210 nan 0.000 0.413 163 S N 1.188 116.887 115.700 -0.002 0.000 2.359 163 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 163 S C 2.151 176.728 174.600 -0.038 0.000 1.035 163 S CA 1.288 59.480 58.200 -0.013 0.000 1.018 163 S CB -0.167 63.026 63.200 -0.011 0.000 0.876 163 S HN 0.412 nan 8.310 nan 0.000 0.448 164 R N 0.778 121.222 120.500 -0.092 0.000 2.193 164 R HA 0.077 4.417 4.340 -0.000 0.000 0.229 164 R C 2.013 178.254 176.300 -0.099 0.000 1.110 164 R CA 1.523 57.485 56.100 -0.230 0.000 0.988 164 R CB -0.439 29.552 30.300 -0.515 0.000 0.871 164 R HN 0.735 nan 8.270 nan 0.000 0.458 165 I N -2.994 117.581 120.570 0.008 0.000 4.147 165 I HA 0.258 4.428 4.170 -0.000 0.000 0.329 165 I C 1.563 177.715 176.117 0.058 0.000 1.424 165 I CA -0.322 61.030 61.300 0.086 0.000 1.127 165 I CB 0.386 38.462 38.000 0.126 0.000 1.128 165 I HN -0.216 nan 8.210 nan 0.000 0.417 166 R N 2.883 123.404 120.500 0.035 0.000 2.119 166 R HA -0.210 4.130 4.340 -0.000 0.000 0.246 166 R C 1.473 177.792 176.300 0.030 0.000 1.146 166 R CA 2.542 58.660 56.100 0.029 0.000 0.962 166 R CB -0.500 29.812 30.300 0.019 0.000 0.863 166 R HN 0.577 nan 8.270 nan 0.000 0.442 167 E N -0.041 120.180 120.200 0.034 0.000 2.511 167 E HA -0.066 4.283 4.350 -0.000 0.000 0.196 167 E C 1.231 177.847 176.600 0.027 0.000 1.066 167 E CA 0.535 56.952 56.400 0.029 0.000 0.871 167 E CB -0.067 29.651 29.700 0.030 0.000 0.863 167 E HN 0.507 nan 8.360 nan 0.000 0.520 168 Q N 0.001 119.821 119.800 0.033 0.000 2.425 168 Q HA 0.345 4.685 4.340 -0.000 0.000 0.204 168 Q C 0.025 176.039 176.000 0.024 0.000 0.933 168 Q CA 0.459 56.278 55.803 0.027 0.000 0.939 168 Q CB 0.629 29.386 28.738 0.033 0.000 1.044 168 Q HN 0.239 nan 8.270 nan 0.000 0.513 169 A N -0.178 122.657 122.820 0.025 0.000 2.605 169 A HA 0.390 4.710 4.320 -0.000 0.000 0.294 169 A C -0.545 177.051 177.584 0.019 0.000 1.062 169 A CA -0.788 51.262 52.037 0.022 0.000 0.682 169 A CB 0.970 19.986 19.000 0.027 0.000 1.278 169 A HN -0.069 nan 8.150 nan 0.000 0.410 170 N N 0.496 119.205 118.700 0.016 0.000 2.124 170 N HA -0.001 4.739 4.740 -0.000 0.000 0.189 170 N C 1.039 176.557 175.510 0.013 0.000 1.050 170 N CA 1.983 55.041 53.050 0.013 0.000 0.848 170 N CB -0.796 37.697 38.487 0.011 0.000 1.027 170 N HN 0.920 nan 8.380 nan 0.000 0.435 171 T N 0.024 114.586 114.554 0.013 0.000 2.903 171 T HA 0.173 4.523 4.350 -0.000 0.000 0.314 171 T C 1.721 176.429 174.700 0.013 0.000 1.078 171 T CA -0.281 61.826 62.100 0.012 0.000 1.114 171 T CB 0.840 69.715 68.868 0.011 0.000 0.987 171 T HN 0.033 nan 8.240 nan 0.000 0.548 172 I N 0.823 121.399 120.570 0.010 0.000 2.500 172 I HA -0.096 4.074 4.170 -0.000 0.000 0.252 172 I C 2.460 178.582 176.117 0.008 0.000 1.142 172 I CA 1.009 62.314 61.300 0.008 0.000 1.451 172 I CB -0.381 37.621 38.000 0.002 0.000 1.093 172 I HN 0.731 nan 8.210 nan 0.000 0.430 173 E N 0.608 120.812 120.200 0.006 0.000 2.086 173 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 173 E C 2.058 178.670 176.600 0.020 0.000 1.012 173 E CA 2.213 58.618 56.400 0.008 0.000 0.812 173 E CB -0.432 29.273 29.700 0.008 0.000 0.743 173 E HN 0.364 nan 8.360 nan 0.000 0.453 174 T N 0.279 114.847 114.554 0.023 0.000 2.732 174 T HA -0.078 4.272 4.350 -0.000 0.000 0.261 174 T C 1.857 176.582 174.700 0.040 0.000 1.040 174 T CA 0.833 62.952 62.100 0.031 0.000 1.145 174 T CB -0.274 68.610 68.868 0.027 0.000 0.866 174 T HN 0.019 nan 8.240 nan 0.000 0.427 175 I N 1.187 121.779 120.570 0.036 0.000 2.361 175 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 175 I C 2.244 178.391 176.117 0.051 0.000 1.133 175 I CA 0.804 62.131 61.300 0.044 0.000 1.413 175 I CB -0.326 37.695 38.000 0.035 0.000 1.073 175 I HN 0.030 nan 8.210 nan 0.000 0.424 176 V N 0.374 120.311 119.914 0.039 0.000 2.261 176 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 176 V C 2.441 178.572 176.094 0.063 0.000 1.047 176 V CA 2.142 64.465 62.300 0.038 0.000 1.015 176 V CB -0.626 31.207 31.823 0.016 0.000 0.642 176 V HN 0.369 nan 8.190 nan 0.000 0.446 177 L N -1.202 120.063 121.223 0.070 0.000 2.079 177 L HA -0.255 4.084 4.340 -0.000 0.000 0.210 177 L C 2.516 179.463 176.870 0.127 0.000 1.081 177 L CA 1.759 56.658 54.840 0.097 0.000 0.752 177 L CB -0.526 41.585 42.059 0.088 0.000 0.896 177 L HN 0.337 nan 8.230 nan 0.000 0.433 178 M N -0.670 119.000 119.600 0.116 0.000 2.132 178 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 178 M C 2.554 178.971 176.300 0.195 0.000 1.065 178 M CA 1.800 57.193 55.300 0.156 0.000 1.122 178 M CB -0.479 32.198 32.600 0.127 0.000 1.365 178 M HN 0.303 nan 8.290 nan 0.000 0.411 179 A N -0.059 122.842 122.820 0.135 0.000 1.902 179 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 179 A C 2.249 179.891 177.584 0.097 0.000 1.181 179 A CA 1.623 53.727 52.037 0.113 0.000 0.623 179 A CB -1.031 18.012 19.000 0.073 0.000 0.818 179 A HN 0.290 nan 8.150 nan 0.000 0.443 180 V N -0.331 119.637 119.914 0.090 0.000 2.287 180 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 180 V C 2.474 178.604 176.094 0.060 0.000 1.053 180 V CA 2.602 64.928 62.300 0.043 0.000 1.027 180 V CB -1.087 30.769 31.823 0.056 0.000 0.646 180 V HN 0.868 nan 8.190 nan 0.000 0.447 181 H N -0.419 118.705 119.070 0.090 0.000 2.319 181 H HA -0.235 4.321 4.556 -0.000 0.000 0.297 181 H C 2.265 177.679 175.328 0.142 0.000 1.097 181 H CA 2.588 58.742 56.048 0.176 0.000 1.285 181 H CB -0.543 29.312 29.762 0.154 0.000 1.368 181 H HN 0.452 nan 8.280 nan 0.000 0.495 182 C N 0.245 119.602 119.300 0.096 0.000 2.432 182 C HA -0.159 4.300 4.460 -0.000 0.000 0.277 182 C C 2.905 177.867 174.990 -0.047 0.000 1.249 182 C CA 1.333 60.372 59.018 0.034 0.000 1.725 182 C CB -1.000 26.834 27.740 0.157 0.000 2.028 182 C HN 0.649 nan 8.230 nan 0.000 0.477 183 M N 0.752 120.317 119.600 -0.057 0.000 2.229 183 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 183 M C 1.699 177.873 176.300 -0.210 0.000 1.063 183 M CA 1.409 56.643 55.300 -0.109 0.000 1.114 183 M CB -0.543 31.997 32.600 -0.101 0.000 1.387 183 M HN 0.436 nan 8.290 nan 0.000 0.420 184 N N -0.428 118.083 118.700 -0.316 0.000 2.376 184 N HA 0.018 4.758 4.740 -0.000 0.000 0.177 184 N C 1.042 176.188 175.510 -0.607 0.000 1.024 184 N CA 1.160 53.890 53.050 -0.534 0.000 0.893 184 N CB 0.133 38.149 38.487 -0.786 0.000 0.980 184 N HN 0.264 nan 8.380 nan 0.000 0.439 185 F N 0.148 119.948 119.950 -0.250 0.000 2.752 185 F HA 0.308 4.835 4.527 -0.000 0.000 0.310 185 F C 1.444 177.108 175.800 -0.227 0.000 1.097 185 F CA 0.147 57.987 58.000 -0.266 0.000 1.238 185 F CB 0.658 39.376 39.000 -0.471 0.000 1.061 185 F HN -0.193 nan 8.300 nan 0.000 0.591 186 K N 0.250 120.618 120.400 -0.052 0.000 2.402 186 K HA 0.281 4.601 4.320 -0.000 0.000 0.203 186 K C 0.221 176.827 176.600 0.010 0.000 1.077 186 K CA 0.054 56.331 56.287 -0.017 0.000 1.051 186 K CB 0.682 33.175 32.500 -0.012 0.000 0.907 186 K HN 0.127 nan 8.250 nan 0.000 0.554 187 R N 1.633 122.116 120.500 -0.028 0.000 2.254 187 R HA 0.294 4.634 4.340 -0.000 0.000 0.318 187 R C -0.097 176.177 176.300 -0.043 0.000 1.031 187 R CA -0.230 55.853 56.100 -0.029 0.000 0.905 187 R CB 1.291 31.553 30.300 -0.063 0.000 1.050 187 R HN -0.053 nan 8.270 nan 0.000 0.456 188 R N 1.486 121.970 120.500 -0.026 0.000 2.621 188 R HA 0.602 4.942 4.340 -0.000 0.000 0.292 188 R C -0.651 175.623 176.300 -0.042 0.000 0.969 188 R CA -0.297 55.773 56.100 -0.051 0.000 0.887 188 R CB 1.854 32.120 30.300 -0.057 0.000 1.180 188 R HN 0.842 nan 8.270 nan 0.000 0.450 189 G N 1.094 109.859 108.800 -0.058 0.000 2.452 189 G HA2 0.404 4.364 3.960 -0.000 0.000 0.224 189 G HA3 0.404 4.364 3.960 -0.000 0.000 0.224 189 G C -0.153 174.714 174.900 -0.055 0.000 1.208 189 G CA 0.043 45.115 45.100 -0.046 0.000 0.946 189 G HN 1.121 nan 8.290 nan 0.000 0.481 190 G N -0.969 107.802 108.800 -0.049 0.000 2.645 190 G HA2 0.113 4.073 3.960 -0.000 0.000 0.239 190 G HA3 0.113 4.073 3.960 -0.000 0.000 0.239 190 G C 1.051 175.925 174.900 -0.042 0.000 1.331 190 G CA 0.654 45.723 45.100 -0.051 0.000 0.890 190 G HN 1.881 nan 8.290 nan 0.000 0.572 191 I N 1.153 121.697 120.570 -0.043 0.000 2.142 191 I HA 0.153 4.323 4.170 -0.000 0.000 0.240 191 I C 2.572 178.669 176.117 -0.033 0.000 1.078 191 I CA 3.068 64.347 61.300 -0.035 0.000 1.343 191 I CB -0.696 37.283 38.000 -0.035 0.000 1.046 191 I HN 1.114 nan 8.210 nan 0.000 0.405 192 G N -0.457 108.320 108.800 -0.039 0.000 3.609 192 G HA2 0.057 4.017 3.960 -0.000 0.000 0.280 192 G HA3 0.057 4.017 3.960 -0.000 0.000 0.280 192 G C -0.040 174.830 174.900 -0.049 0.000 1.155 192 G CA 0.054 45.131 45.100 -0.038 0.000 0.876 192 G HN 0.406 nan 8.290 nan 0.000 0.535 193 D N 0.674 121.044 120.400 -0.051 0.000 2.755 193 D HA -0.167 4.472 4.640 -0.000 0.000 0.227 193 D C 0.807 177.038 176.300 -0.116 0.000 1.211 193 D CA 1.182 55.142 54.000 -0.066 0.000 0.663 193 D CB -0.994 39.780 40.800 -0.044 0.000 0.983 193 D HN 0.634 nan 8.370 nan 0.000 0.407 194 M N -2.428 117.107 119.600 -0.108 0.000 2.690 194 M HA 0.516 4.996 4.480 -0.000 0.000 0.302 194 M C 0.526 176.758 176.300 -0.113 0.000 1.234 194 M CA -0.997 54.224 55.300 -0.131 0.000 0.853 194 M CB 1.978 34.517 32.600 -0.103 0.000 1.748 194 M HN -0.063 nan 8.290 nan 0.000 0.469 195 T N -2.403 112.084 114.554 -0.112 0.000 2.882 195 T HA 0.390 4.740 4.350 -0.000 0.000 0.287 195 T C -2.227 172.409 174.700 -0.106 0.000 1.014 195 T CA -1.359 60.678 62.100 -0.104 0.000 1.049 195 T CB 0.685 69.499 68.868 -0.089 0.000 1.001 195 T HN 0.483 nan 8.240 nan 0.000 0.525 196 P HA -0.144 nan 4.420 nan 0.000 0.216 196 P C 1.959 179.250 177.300 -0.014 0.000 1.153 196 P CA 1.252 64.308 63.100 -0.074 0.000 0.858 196 P CB -0.143 31.493 31.700 -0.107 0.000 0.789 197 S N -0.560 115.102 115.700 -0.064 0.000 2.359 197 S HA -0.253 4.216 4.470 -0.000 0.000 0.223 197 S C 1.862 176.401 174.600 -0.103 0.000 1.039 197 S CA 1.705 59.851 58.200 -0.091 0.000 1.042 197 S CB -0.847 62.105 63.200 -0.412 0.000 0.915 197 S HN 0.177 nan 8.310 nan 0.000 0.439 198 E N 0.368 120.528 120.200 -0.067 0.000 2.058 198 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 198 E C 2.493 179.047 176.600 -0.076 0.000 0.997 198 E CA 1.082 57.455 56.400 -0.046 0.000 0.801 198 E CB -0.220 29.455 29.700 -0.041 0.000 0.746 198 E HN 0.431 nan 8.360 nan 0.000 0.450 199 R N 0.552 120.998 120.500 -0.091 0.000 2.073 199 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 199 R C 2.479 178.698 176.300 -0.134 0.000 1.134 199 R CA 1.079 57.123 56.100 -0.093 0.000 0.952 199 R CB -0.254 29.996 30.300 -0.083 0.000 0.850 199 R HN 0.133 nan 8.270 nan 0.000 0.433 200 L N 0.833 121.924 121.223 -0.220 0.000 1.994 200 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 200 L C 1.973 178.658 176.870 -0.308 0.000 1.071 200 L CA 1.658 56.254 54.840 -0.407 0.000 0.745 200 L CB -0.532 41.053 42.059 -0.791 0.000 0.892 200 L HN 0.120 nan 8.230 nan 0.000 0.431 201 I N 0.347 120.788 120.570 -0.214 0.000 2.208 201 I HA -0.317 3.852 4.170 -0.000 0.000 0.245 201 I C 2.339 178.420 176.117 -0.059 0.000 1.097 201 I CA 1.696 62.946 61.300 -0.083 0.000 1.363 201 I CB -0.728 37.263 38.000 -0.015 0.000 1.051 201 I HN 0.458 nan 8.210 nan 0.000 0.413 202 N N -0.258 118.403 118.700 -0.065 0.000 2.188 202 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 202 N C 1.876 177.359 175.510 -0.044 0.000 1.018 202 N CA 1.276 54.300 53.050 -0.043 0.000 0.858 202 N CB -0.044 38.418 38.487 -0.042 0.000 0.989 202 N HN 0.241 nan 8.380 nan 0.000 0.426 203 M N -0.383 119.178 119.600 -0.064 0.000 2.132 203 M HA -0.078 4.401 4.480 -0.000 0.000 0.263 203 M C 1.811 178.091 176.300 -0.034 0.000 1.065 203 M CA 1.105 56.377 55.300 -0.046 0.000 1.122 203 M CB -0.260 32.314 32.600 -0.045 0.000 1.365 203 M HN 0.208 nan 8.290 nan 0.000 0.411 204 I N -0.136 120.404 120.570 -0.050 0.000 2.226 204 I HA -0.265 3.904 4.170 -0.000 0.000 0.245 204 I C 2.202 178.318 176.117 -0.001 0.000 1.100 204 I CA 1.387 62.678 61.300 -0.014 0.000 1.374 204 I CB -0.634 37.370 38.000 0.006 0.000 1.057 204 I HN 0.334 nan 8.210 nan 0.000 0.413 205 T N -0.424 114.126 114.554 -0.006 0.000 2.821 205 T HA -0.092 4.257 4.350 -0.000 0.000 0.267 205 T C 1.125 175.823 174.700 -0.004 0.000 1.046 205 T CA 1.456 63.555 62.100 -0.002 0.000 1.139 205 T CB -0.486 68.381 68.868 -0.003 0.000 0.871 205 T HN 0.546 nan 8.240 nan 0.000 0.454 206 T N 0.000 114.549 114.554 -0.008 0.000 3.816 206 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 206 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 206 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658