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 3ck6_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFXIEHWDFS TPXATQETTT AEHIQPNHWY HCERLHPDIR GWLEDNHVPR DATA SEQUENCE ATVDHLLADE SRPSFHPLDD DNFXLILRGI NXNENASPED XLSIRILYFQ DATA SEQUENCE GALISTRKIP SRAIXEIRQA LAEHKGPKSL ASLLNQIIEG LNGKIDLYLD DATA SEQUENCE TIEETLNEFD VNDESTYNHI AAQKALISIK RFIRPQQYAI RDLIESESEL DATA SEQUENCE VTSRPHQYRF AHNNITRINE TIEFYLGEVA LFQDEIKHNR DEK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.468 174.900 -0.719 0.000 0.946 2 G CA 0.000 44.846 45.100 -0.423 0.000 0.502 6 E N 0.335 120.453 120.200 -0.137 0.000 2.390 6 E HA 0.375 4.725 4.350 -0.000 0.000 0.280 6 E C -1.552 174.942 176.600 -0.176 0.000 0.992 6 E CA -0.593 55.713 56.400 -0.156 0.000 0.790 6 E CB 2.265 31.928 29.700 -0.062 0.000 1.248 6 E HN 0.233 nan 8.360 nan 0.000 0.447 7 H N 3.000 121.847 119.070 -0.371 0.000 2.840 7 H HA 0.383 4.939 4.556 -0.000 0.000 0.340 7 H C -1.744 173.318 175.328 -0.443 0.000 1.004 7 H CA -0.795 55.064 56.048 -0.315 0.000 1.288 7 H CB 0.821 30.480 29.762 -0.172 0.000 1.607 7 H HN 0.414 nan 8.280 nan 0.000 0.522 8 W N 3.458 124.756 121.300 -0.002 0.000 2.761 8 W HA 0.214 4.874 4.660 -0.000 0.000 0.340 8 W C -0.689 175.693 176.519 -0.229 0.000 1.072 8 W CA -0.641 56.624 57.345 -0.135 0.000 1.215 8 W CB 1.630 31.105 29.460 0.026 0.000 1.420 8 W HN 0.539 nan 8.180 nan 0.000 0.519 9 D N 1.786 122.023 120.400 -0.271 0.000 2.392 9 D HA 0.236 4.876 4.640 -0.000 0.000 0.228 9 D C -0.508 175.607 176.300 -0.307 0.000 1.074 9 D CA -0.503 53.194 54.000 -0.505 0.000 0.838 9 D CB 0.525 40.989 40.800 -0.560 0.000 1.067 9 D HN 0.188 nan 8.370 nan 0.000 0.511 10 F N 1.824 121.755 119.950 -0.031 0.000 2.660 10 F HA 0.128 4.655 4.527 -0.000 0.000 0.297 10 F C 2.206 178.037 175.800 0.052 0.000 1.132 10 F CA -0.237 57.793 58.000 0.050 0.000 1.372 10 F CB 0.186 39.235 39.000 0.083 0.000 1.003 10 F HN 0.266 nan 8.300 nan 0.000 0.524 11 S N -0.684 115.094 115.700 0.131 0.000 2.419 11 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 11 S C 1.270 175.931 174.600 0.103 0.000 1.016 11 S CA 1.444 59.724 58.200 0.135 0.000 0.974 11 S CB -0.382 62.893 63.200 0.125 0.000 0.786 11 S HN 0.524 nan 8.310 nan 0.000 0.492 12 T N 0.015 114.610 114.554 0.069 0.000 2.950 12 T HA 0.579 4.929 4.350 -0.000 0.000 0.288 12 T C -2.907 171.833 174.700 0.066 0.000 1.035 12 T CA -2.172 59.962 62.100 0.055 0.000 1.028 12 T CB 1.699 70.583 68.868 0.028 0.000 1.109 12 T HN -0.126 nan 8.240 nan 0.000 0.514 16 T N -0.540 114.045 114.554 0.051 0.000 2.856 16 T HA 0.679 5.029 4.350 -0.000 0.000 0.283 16 T C -0.190 174.380 174.700 -0.217 0.000 1.008 16 T CA -0.571 61.548 62.100 0.032 0.000 0.997 16 T CB 1.636 70.462 68.868 -0.070 0.000 0.992 16 T HN 0.847 nan 8.240 nan 0.000 0.454 17 Q N 1.504 120.928 119.800 -0.627 0.000 2.314 17 Q HA 0.290 4.630 4.340 -0.000 0.000 0.258 17 Q C -0.462 175.131 176.000 -0.679 0.000 0.954 17 Q CA -0.274 54.809 55.803 -1.201 0.000 0.890 17 Q CB 0.556 28.442 28.738 -1.419 0.000 1.210 17 Q HN 0.627 nan 8.270 nan 0.000 0.410 18 E N 1.773 121.538 120.200 -0.725 0.000 2.355 18 E HA 0.215 4.565 4.350 -0.000 0.000 0.261 18 E C -0.767 175.630 176.600 -0.339 0.000 0.943 18 E CA -0.731 55.342 56.400 -0.545 0.000 0.806 18 E CB 1.397 30.598 29.700 -0.832 0.000 1.286 18 E HN 0.637 nan 8.360 nan 0.000 0.424 19 T N 0.164 114.635 114.554 -0.139 0.000 2.946 19 T HA 0.013 4.362 4.350 -0.000 0.000 0.311 19 T C 1.069 175.806 174.700 0.062 0.000 1.063 19 T CA 0.577 62.653 62.100 -0.040 0.000 1.139 19 T CB 0.143 69.007 68.868 -0.006 0.000 0.994 19 T HN 0.546 nan 8.240 nan 0.000 0.547 20 T N 0.254 114.766 114.554 -0.070 0.000 3.169 20 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 20 T C 0.994 175.544 174.700 -0.250 0.000 1.111 20 T CA 0.297 62.298 62.100 -0.165 0.000 1.010 20 T CB -0.458 68.259 68.868 -0.253 0.000 0.984 20 T HN 0.689 nan 8.240 nan 0.000 0.537 21 T N -0.207 114.267 114.554 -0.134 0.000 3.315 21 T HA 0.698 5.048 4.350 -0.000 0.000 0.275 21 T C 0.064 174.744 174.700 -0.032 0.000 1.598 21 T CA -0.702 61.319 62.100 -0.131 0.000 1.368 21 T CB -0.055 68.758 68.868 -0.091 0.000 1.079 21 T HN 0.355 nan 8.240 nan 0.000 0.703 22 A N 2.375 125.180 122.820 -0.025 0.000 2.341 22 A HA 0.511 4.831 4.320 -0.000 0.000 0.326 22 A C 1.226 178.940 177.584 0.216 0.000 1.402 22 A CA -0.717 51.395 52.037 0.124 0.000 0.957 22 A CB 0.219 19.331 19.000 0.187 0.000 1.151 22 A HN 0.853 nan 8.150 nan 0.000 0.533 23 E N 2.062 122.365 120.200 0.172 0.000 2.015 23 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 23 E C 0.052 176.782 176.600 0.217 0.000 0.991 23 E CA 0.929 57.441 56.400 0.187 0.000 0.802 23 E CB -0.291 29.380 29.700 -0.047 0.000 0.759 23 E HN 0.644 nan 8.360 nan 0.000 0.447 24 H N 0.361 119.503 119.070 0.119 0.000 2.548 24 H HA 0.320 4.876 4.556 -0.000 0.000 0.331 24 H C -0.150 175.181 175.328 0.004 0.000 1.093 24 H CA -1.195 54.866 56.048 0.022 0.000 1.367 24 H CB 0.782 30.561 29.762 0.028 0.000 1.455 24 H HN 0.128 nan 8.280 nan 0.000 0.519 25 I N 3.199 123.771 120.570 0.003 0.000 2.556 25 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 25 I C 0.557 176.726 176.117 0.086 0.000 1.114 25 I CA 0.484 61.757 61.300 -0.045 0.000 1.418 25 I CB 0.297 38.204 38.000 -0.155 0.000 1.394 25 I HN 0.334 nan 8.210 nan 0.000 0.552 26 Q N 7.912 127.815 119.800 0.171 0.000 2.342 26 Q HA 0.428 4.767 4.340 -0.000 0.000 0.267 26 Q C -2.356 173.733 176.000 0.149 0.000 1.038 26 Q CA -2.009 53.794 55.803 0.001 0.000 0.832 26 Q CB 1.977 30.480 28.738 -0.391 0.000 1.323 26 Q HN 0.347 nan 8.270 nan 0.000 0.448 27 P HA -0.058 nan 4.420 nan 0.000 0.269 27 P C -0.780 176.756 177.300 0.393 0.000 1.209 27 P CA 0.488 63.718 63.100 0.217 0.000 0.776 27 P CB 0.400 32.176 31.700 0.128 0.000 0.876 28 N N -1.759 117.177 118.700 0.394 0.000 2.878 28 N HA -0.197 4.543 4.740 -0.000 0.000 0.247 28 N C -0.443 175.390 175.510 0.538 0.000 1.021 28 N CA 0.893 54.195 53.050 0.421 0.000 0.873 28 N CB -1.726 36.965 38.487 0.339 0.000 1.128 28 N HN 0.634 nan 8.380 nan 0.000 0.571 29 H N -1.340 117.953 119.070 0.372 0.000 2.502 29 H HA 0.559 5.115 4.556 -0.000 0.000 0.338 29 H C -0.615 174.912 175.328 0.333 0.000 1.155 29 H CA -0.305 55.941 56.048 0.331 0.000 1.237 29 H CB 0.545 30.401 29.762 0.158 0.000 1.534 29 H HN 0.252 nan 8.280 nan 0.000 0.523 30 W N 3.986 125.421 121.300 0.225 0.000 2.471 30 W HA 0.367 5.027 4.660 0.000 0.000 0.318 30 W C -1.861 174.685 176.519 0.045 0.000 1.034 30 W CA -1.413 56.071 57.345 0.232 0.000 1.224 30 W CB 0.331 30.050 29.460 0.432 0.000 1.335 30 W HN 0.457 nan 8.180 nan 0.000 0.452 31 Y N 5.774 126.250 120.300 0.293 0.000 2.334 31 Y HA 0.264 4.814 4.550 -0.000 0.000 0.336 31 Y C -0.150 175.686 175.900 -0.105 0.000 0.960 31 Y CA -0.848 57.263 58.100 0.018 0.000 1.164 31 Y CB 0.955 39.531 38.460 0.194 0.000 1.155 31 Y HN 0.397 nan 8.280 nan 0.000 0.478 32 H N 2.731 121.578 119.070 -0.372 0.000 2.504 32 H HA 0.680 5.236 4.556 -0.000 0.000 0.322 32 H C -1.267 174.013 175.328 -0.079 0.000 1.055 32 H CA -1.022 54.882 56.048 -0.240 0.000 1.231 32 H CB 0.578 30.047 29.762 -0.489 0.000 1.417 32 H HN 0.797 nan 8.280 nan 0.000 0.472 33 C N 3.980 123.109 119.300 -0.285 0.000 2.802 33 C HA 0.325 4.785 4.460 -0.000 0.000 0.307 33 C C -0.472 174.426 174.990 -0.154 0.000 1.222 33 C CA -1.079 57.865 59.018 -0.124 0.000 1.580 33 C CB 1.972 29.795 27.740 0.139 0.000 2.119 33 C HN 0.739 nan 8.230 nan 0.000 0.479 34 E N 1.299 121.474 120.200 -0.040 0.000 2.070 34 E HA 0.073 4.423 4.350 -0.000 0.000 0.282 34 E C 0.908 177.544 176.600 0.060 0.000 1.104 34 E CA 0.033 56.439 56.400 0.009 0.000 0.876 34 E CB 0.642 30.382 29.700 0.067 0.000 1.055 34 E HN 0.571 nan 8.360 nan 0.000 0.401 35 R N 3.248 123.764 120.500 0.028 0.000 2.105 35 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 35 R C 1.417 177.736 176.300 0.030 0.000 1.135 35 R CA 1.167 57.283 56.100 0.026 0.000 0.967 35 R CB 0.149 30.460 30.300 0.018 0.000 0.861 35 R HN 0.429 nan 8.270 nan 0.000 0.442 36 L N -0.104 121.144 121.223 0.042 0.000 2.653 36 L HA 0.120 4.460 4.340 -0.000 0.000 0.231 36 L C 0.202 177.099 176.870 0.045 0.000 1.153 36 L CA -0.380 54.477 54.840 0.028 0.000 0.933 36 L CB -0.167 41.898 42.059 0.010 0.000 1.175 36 L HN 0.243 nan 8.230 nan 0.000 0.473 37 H N 1.999 121.070 119.070 0.002 0.000 2.683 37 H HA 0.101 4.657 4.556 -0.000 0.000 0.339 37 H C -1.256 174.068 175.328 -0.006 0.000 1.081 37 H CA -1.244 54.816 56.048 0.020 0.000 1.432 37 H CB 1.318 31.132 29.762 0.086 0.000 1.462 37 H HN -0.126 nan 8.280 nan 0.000 0.557 38 P HA -0.153 nan 4.420 nan 0.000 0.221 38 P C 0.210 177.563 177.300 0.089 0.000 1.145 38 P CA 1.089 64.166 63.100 -0.038 0.000 0.795 38 P CB 0.445 32.073 31.700 -0.119 0.000 0.775 39 D N -1.005 119.601 120.400 0.344 0.000 2.350 39 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 39 D C 1.853 178.064 176.300 -0.148 0.000 1.031 39 D CA -0.014 54.098 54.000 0.187 0.000 0.861 39 D CB -0.316 40.689 40.800 0.341 0.000 0.926 39 D HN 0.220 nan 8.370 nan 0.000 0.520 40 I N 0.800 121.209 120.570 -0.269 0.000 2.252 40 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 40 I C 2.438 178.367 176.117 -0.313 0.000 1.102 40 I CA 0.895 61.811 61.300 -0.640 0.000 1.385 40 I CB 0.200 37.947 38.000 -0.420 0.000 1.064 40 I HN -0.142 nan 8.210 nan 0.000 0.414 41 R N 0.657 121.059 120.500 -0.163 0.000 2.091 41 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 41 R C 2.218 178.447 176.300 -0.119 0.000 1.136 41 R CA 1.845 57.871 56.100 -0.122 0.000 0.959 41 R CB -0.729 29.521 30.300 -0.084 0.000 0.856 41 R HN 0.479 nan 8.270 nan 0.000 0.437 42 G N -0.246 108.502 108.800 -0.087 0.000 2.422 42 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 42 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 42 G C 1.117 175.993 174.900 -0.041 0.000 1.146 42 G CA 0.610 45.677 45.100 -0.055 0.000 0.769 42 G HN 0.590 nan 8.290 nan 0.000 0.547 43 W N 1.148 122.289 121.300 -0.265 0.000 2.407 43 W HA 0.098 4.758 4.660 -0.000 0.000 0.305 43 W C 2.291 178.669 176.519 -0.234 0.000 1.196 43 W CA 0.984 58.184 57.345 -0.241 0.000 1.311 43 W CB -0.308 28.936 29.460 -0.361 0.000 1.135 43 W HN 0.112 nan 8.180 nan 0.000 0.514 44 L N 0.430 121.477 121.223 -0.292 0.000 1.994 44 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 44 L C 2.480 179.100 176.870 -0.417 0.000 1.071 44 L CA 1.983 56.548 54.840 -0.459 0.000 0.745 44 L CB -1.037 40.844 42.059 -0.297 0.000 0.892 44 L HN 0.015 nan 8.230 nan 0.000 0.431 45 E N -0.085 119.944 120.200 -0.286 0.000 2.077 45 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 45 E C 1.735 178.157 176.600 -0.298 0.000 0.989 45 E CA 1.203 57.454 56.400 -0.249 0.000 0.800 45 E CB -0.102 29.494 29.700 -0.173 0.000 0.746 45 E HN 0.462 nan 8.360 nan 0.000 0.452 46 D N 0.613 120.845 120.400 -0.280 0.000 2.218 46 D HA -0.084 4.556 4.640 -0.000 0.000 0.204 46 D C 1.157 177.252 176.300 -0.342 0.000 0.976 46 D CA 0.693 54.524 54.000 -0.281 0.000 0.853 46 D CB -0.196 40.508 40.800 -0.160 0.000 0.939 46 D HN 0.088 nan 8.370 nan 0.000 0.481 47 N N 0.368 118.841 118.700 -0.379 0.000 2.313 47 N HA -0.046 4.694 4.740 -0.000 0.000 0.207 47 N C -0.292 175.212 175.510 -0.010 0.000 1.141 47 N CA 0.130 53.034 53.050 -0.244 0.000 0.830 47 N CB 0.238 38.401 38.487 -0.539 0.000 1.008 47 N HN 0.363 nan 8.380 nan 0.000 0.481 48 H N -2.102 116.880 119.070 -0.146 0.000 3.132 48 H HA -0.111 4.445 4.556 -0.000 0.000 0.237 48 H C -0.340 174.953 175.328 -0.059 0.000 1.189 48 H CA 0.172 56.195 56.048 -0.042 0.000 1.129 48 H CB -1.796 27.999 29.762 0.055 0.000 1.225 48 H HN -0.047 nan 8.280 nan 0.000 0.323 49 V N 2.713 122.444 119.914 -0.304 0.000 2.479 49 V HA 0.096 4.216 4.120 -0.000 0.000 0.281 49 V C -1.502 174.461 176.094 -0.219 0.000 1.031 49 V CA -0.778 61.214 62.300 -0.514 0.000 1.038 49 V CB 0.824 32.201 31.823 -0.743 0.000 0.981 49 V HN 0.015 nan 8.190 nan 0.000 0.478 50 P HA 0.087 nan 4.420 nan 0.000 0.267 50 P C 0.785 178.031 177.300 -0.089 0.000 1.200 50 P CA -0.139 62.924 63.100 -0.061 0.000 0.772 50 P CB 0.596 32.285 31.700 -0.018 0.000 0.855 51 R N 3.224 123.682 120.500 -0.071 0.000 2.091 51 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 51 R C 1.840 178.106 176.300 -0.055 0.000 1.136 51 R CA 2.116 58.174 56.100 -0.069 0.000 0.959 51 R CB -0.914 29.354 30.300 -0.054 0.000 0.856 51 R HN 0.531 nan 8.270 nan 0.000 0.437 52 A N -0.231 122.563 122.820 -0.044 0.000 1.969 52 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 52 A C 2.258 179.820 177.584 -0.037 0.000 1.169 52 A CA 1.959 53.976 52.037 -0.034 0.000 0.635 52 A CB -0.980 17.999 19.000 -0.034 0.000 0.810 52 A HN 0.612 nan 8.150 nan 0.000 0.445 53 T N -1.642 112.877 114.554 -0.059 0.000 2.857 53 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 53 T C 1.735 176.398 174.700 -0.062 0.000 1.048 53 T CA 1.648 63.708 62.100 -0.066 0.000 1.139 53 T CB -0.522 68.299 68.868 -0.078 0.000 0.874 53 T HN 0.089 nan 8.240 nan 0.000 0.455 54 V N 2.322 122.181 119.914 -0.092 0.000 2.332 54 V HA -0.164 3.955 4.120 -0.000 0.000 0.248 54 V C 2.650 178.716 176.094 -0.046 0.000 1.055 54 V CA 2.250 64.497 62.300 -0.089 0.000 1.038 54 V CB -0.773 30.981 31.823 -0.115 0.000 0.651 54 V HN 0.500 nan 8.190 nan 0.000 0.450 55 D N -1.063 119.321 120.400 -0.027 0.000 2.116 55 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 55 D C 2.121 178.433 176.300 0.020 0.000 0.998 55 D CA 1.691 55.688 54.000 -0.004 0.000 0.836 55 D CB -0.399 40.405 40.800 0.008 0.000 0.951 55 D HN 0.550 nan 8.370 nan 0.000 0.449 56 H N -0.157 118.868 119.070 -0.074 0.000 2.357 56 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 56 H C 2.258 177.547 175.328 -0.066 0.000 1.082 56 H CA 0.642 56.641 56.048 -0.082 0.000 1.342 56 H CB -0.058 29.615 29.762 -0.149 0.000 1.389 56 H HN 0.038 nan 8.280 nan 0.000 0.511 57 L N 0.993 122.214 121.223 -0.003 0.000 2.042 57 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 57 L C 2.067 178.912 176.870 -0.041 0.000 1.076 57 L CA 1.472 56.300 54.840 -0.020 0.000 0.749 57 L CB -0.385 41.668 42.059 -0.010 0.000 0.893 57 L HN 0.241 nan 8.230 nan 0.000 0.432 58 L N -0.902 120.293 121.223 -0.046 0.000 2.607 58 L HA 0.281 4.621 4.340 -0.000 0.000 0.228 58 L C 1.203 178.042 176.870 -0.052 0.000 1.123 58 L CA -0.080 54.735 54.840 -0.041 0.000 0.890 58 L CB -0.664 41.372 42.059 -0.038 0.000 1.103 58 L HN 0.198 nan 8.230 nan 0.000 0.468 59 A N 0.369 123.139 122.820 -0.083 0.000 2.492 59 A HA -0.107 4.212 4.320 -0.000 0.000 0.236 59 A C 1.139 178.685 177.584 -0.063 0.000 1.078 59 A CA 0.141 52.130 52.037 -0.081 0.000 0.773 59 A CB 0.239 19.159 19.000 -0.134 0.000 1.023 59 A HN 0.181 nan 8.150 nan 0.000 0.504 60 D N -0.127 120.249 120.400 -0.040 0.000 2.097 60 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 60 D C 0.241 176.528 176.300 -0.022 0.000 0.984 60 D CA 1.188 55.173 54.000 -0.024 0.000 0.826 60 D CB 0.156 40.950 40.800 -0.010 0.000 0.973 60 D HN 0.613 nan 8.370 nan 0.000 0.460 61 E N 0.003 120.192 120.200 -0.019 0.000 2.204 61 E HA 0.455 4.805 4.350 -0.000 0.000 0.276 61 E C -0.122 176.461 176.600 -0.028 0.000 0.974 61 E CA -0.451 55.950 56.400 0.003 0.000 0.815 61 E CB 1.912 31.634 29.700 0.036 0.000 1.119 61 E HN 0.140 nan 8.360 nan 0.000 0.393 62 S N 1.455 117.158 115.700 0.005 0.000 2.588 62 S HA 0.757 5.227 4.470 -0.000 0.000 0.269 62 S C -0.713 173.951 174.600 0.108 0.000 1.157 62 S CA -1.206 56.994 58.200 -0.000 0.000 0.824 62 S CB 2.287 65.454 63.200 -0.055 0.000 1.126 62 S HN 0.585 nan 8.310 nan 0.000 0.464 63 R N -0.812 119.782 120.500 0.157 0.000 2.744 63 R HA 0.723 5.063 4.340 -0.000 0.000 0.279 63 R C -3.465 172.964 176.300 0.214 0.000 0.977 63 R CA -2.173 54.077 56.100 0.250 0.000 0.906 63 R CB 0.828 31.297 30.300 0.282 0.000 1.197 63 R HN 0.328 nan 8.270 nan 0.000 0.463 64 P HA 0.000 nan 4.420 nan 0.000 0.262 64 P C -1.099 176.321 177.300 0.200 0.000 1.182 64 P CA 0.529 63.743 63.100 0.190 0.000 0.761 64 P CB 0.754 32.563 31.700 0.182 0.000 0.795 65 S N 2.016 117.834 115.700 0.196 0.000 2.586 65 S HA 0.598 5.067 4.470 -0.000 0.000 0.277 65 S C -1.625 173.044 174.600 0.114 0.000 1.131 65 S CA -0.905 57.367 58.200 0.119 0.000 0.848 65 S CB 0.734 63.976 63.200 0.070 0.000 1.091 65 S HN 0.243 nan 8.310 nan 0.000 0.453 66 F N 2.414 122.258 119.950 -0.176 0.000 2.458 66 F HA 0.621 5.148 4.527 -0.000 0.000 0.336 66 F C -0.504 175.105 175.800 -0.317 0.000 1.114 66 F CA -0.339 57.577 58.000 -0.140 0.000 0.987 66 F CB 1.259 40.174 39.000 -0.142 0.000 1.130 66 F HN 0.748 nan 8.300 nan 0.000 0.458 67 H N 6.289 124.923 119.070 -0.726 0.000 2.762 67 H HA 0.285 4.841 4.556 -0.000 0.000 0.310 67 H C -2.603 172.308 175.328 -0.695 0.000 1.004 67 H CA -1.822 53.923 56.048 -0.505 0.000 1.267 67 H CB 1.333 30.980 29.762 -0.193 0.000 1.437 67 H HN 0.372 nan 8.280 nan 0.000 0.498 68 P HA 0.114 nan 4.420 nan 0.000 0.271 68 P C 0.113 177.419 177.300 0.009 0.000 1.216 68 P CA -0.011 63.020 63.100 -0.114 0.000 0.771 68 P CB 1.458 33.212 31.700 0.090 0.000 0.864 69 L N 1.577 122.846 121.223 0.077 0.000 2.755 69 L HA 0.498 4.838 4.340 -0.000 0.000 0.243 69 L C 0.696 177.603 176.870 0.063 0.000 1.579 69 L CA -0.857 54.025 54.840 0.070 0.000 1.669 69 L CB 0.260 42.379 42.059 0.100 0.000 2.294 69 L HN 0.189 nan 8.230 nan 0.000 0.588 70 D N -1.007 119.419 120.400 0.045 0.000 2.466 70 D HA 0.181 4.821 4.640 -0.000 0.000 0.262 70 D C -0.999 175.293 176.300 -0.014 0.000 1.177 70 D CA 0.051 54.062 54.000 0.018 0.000 1.035 70 D CB 0.470 41.273 40.800 0.004 0.000 1.105 70 D HN 0.366 nan 8.370 nan 0.000 0.551 71 D N 1.643 122.028 120.400 -0.025 0.000 2.735 71 D HA -0.172 4.468 4.640 -0.000 0.000 0.235 71 D C -0.470 175.789 176.300 -0.069 0.000 1.175 71 D CA 0.706 54.668 54.000 -0.063 0.000 0.683 71 D CB -0.740 39.984 40.800 -0.126 0.000 1.008 71 D HN 0.492 nan 8.370 nan 0.000 0.416 72 D N -2.419 117.994 120.400 0.021 0.000 3.006 72 D HA -0.201 4.439 4.640 -0.000 0.000 0.208 72 D C 0.252 176.619 176.300 0.113 0.000 1.116 72 D CA 1.137 55.196 54.000 0.097 0.000 0.998 72 D CB -0.865 39.974 40.800 0.064 0.000 1.124 72 D HN 0.485 nan 8.370 nan 0.000 0.413 73 N N 0.313 119.012 118.700 -0.001 0.000 2.483 73 N HA 0.566 5.306 4.740 -0.000 0.000 0.269 73 N C 0.336 175.974 175.510 0.214 0.000 1.209 73 N CA 0.113 53.145 53.050 -0.030 0.000 0.969 73 N CB 0.734 39.174 38.487 -0.079 0.000 1.173 73 N HN 0.250 nan 8.380 nan 0.000 0.475 77 I N 5.643 126.387 120.570 0.289 0.000 2.433 77 I HA 0.651 4.821 4.170 -0.000 0.000 0.292 77 I C -0.807 175.413 176.117 0.172 0.000 1.001 77 I CA -0.551 60.877 61.300 0.214 0.000 1.119 77 I CB 1.698 39.822 38.000 0.208 0.000 1.289 77 I HN 0.457 nan 8.210 nan 0.000 0.438 78 L N 5.609 126.909 121.223 0.128 0.000 2.415 78 L HA 0.644 4.984 4.340 -0.000 0.000 0.256 78 L C -0.566 176.329 176.870 0.042 0.000 1.010 78 L CA -0.967 53.932 54.840 0.098 0.000 0.826 78 L CB 2.310 44.434 42.059 0.108 0.000 1.405 78 L HN 0.464 nan 8.230 nan 0.000 0.410 79 R N 0.150 120.663 120.500 0.022 0.000 2.778 79 R HA 0.807 5.147 4.340 -0.000 0.000 0.277 79 R C -0.523 175.781 176.300 0.007 0.000 0.977 79 R CA -0.733 55.343 56.100 -0.040 0.000 0.950 79 R CB 2.275 32.511 30.300 -0.108 0.000 1.165 79 R HN 0.854 nan 8.270 nan 0.000 0.474 80 G N 1.141 109.935 108.800 -0.010 0.000 2.642 80 G HA2 0.416 4.376 3.960 -0.000 0.000 0.293 80 G HA3 0.416 4.376 3.960 -0.000 0.000 0.293 80 G C -0.517 174.374 174.900 -0.014 0.000 1.341 80 G CA -0.670 44.435 45.100 0.009 0.000 0.916 80 G HN 0.272 nan 8.290 nan 0.000 0.474 81 I N 1.705 122.264 120.570 -0.019 0.000 2.710 81 I HA 0.043 4.213 4.170 -0.000 0.000 0.286 81 I C 0.730 176.800 176.117 -0.078 0.000 1.181 81 I CA -0.415 60.832 61.300 -0.089 0.000 1.430 81 I CB 0.706 38.642 38.000 -0.106 0.000 1.367 81 I HN 0.451 nan 8.210 nan 0.000 0.577 85 E N 1.393 121.601 120.200 0.013 0.000 2.415 85 E HA 0.045 4.395 4.350 -0.000 0.000 0.263 85 E C 0.375 176.982 176.600 0.012 0.000 0.995 85 E CA 0.518 56.926 56.400 0.013 0.000 0.915 85 E CB 0.075 29.783 29.700 0.014 0.000 0.951 85 E HN 0.473 nan 8.360 nan 0.000 0.449 86 N N -0.713 117.994 118.700 0.013 0.000 2.753 86 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 86 N C -0.308 175.208 175.510 0.010 0.000 1.097 86 N CA 1.139 54.197 53.050 0.013 0.000 0.786 86 N CB -1.070 37.424 38.487 0.012 0.000 1.137 86 N HN 0.524 nan 8.380 nan 0.000 0.566 87 A N 0.214 123.037 122.820 0.006 0.000 2.269 87 A HA 0.635 4.955 4.320 -0.000 0.000 0.319 87 A C 0.506 178.088 177.584 -0.003 0.000 1.110 87 A CA -0.019 52.019 52.037 0.000 0.000 0.847 87 A CB 1.262 20.258 19.000 -0.006 0.000 1.161 87 A HN 0.200 nan 8.150 nan 0.000 0.497 88 S N 0.438 116.135 115.700 -0.006 0.000 2.475 88 S HA 0.465 4.935 4.470 -0.000 0.000 0.281 88 S C -1.822 172.744 174.600 -0.056 0.000 1.198 88 S CA -1.478 56.715 58.200 -0.010 0.000 1.063 88 S CB 0.755 63.962 63.200 0.011 0.000 0.972 88 S HN 0.379 nan 8.310 nan 0.000 0.486 89 P HA -0.084 nan 4.420 nan 0.000 0.220 89 P C 1.122 178.242 177.300 -0.299 0.000 1.148 89 P CA 0.781 63.707 63.100 -0.289 0.000 0.803 89 P CB 0.042 31.395 31.700 -0.579 0.000 0.782 90 E N -0.434 119.664 120.200 -0.170 0.000 2.478 90 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 90 E C 0.462 177.082 176.600 0.034 0.000 1.045 90 E CA 0.203 56.578 56.400 -0.040 0.000 0.868 90 E CB -0.594 29.142 29.700 0.061 0.000 0.885 90 E HN 0.179 nan 8.360 nan 0.000 0.505 94 S N 1.604 117.257 115.700 -0.079 0.000 2.552 94 S HA 0.875 5.345 4.470 -0.000 0.000 0.314 94 S C -0.910 173.699 174.600 0.015 0.000 1.099 94 S CA -0.550 57.609 58.200 -0.068 0.000 1.070 94 S CB 0.733 63.868 63.200 -0.109 0.000 0.998 94 S HN 0.590 nan 8.310 nan 0.000 0.474 95 I N 5.564 126.170 120.570 0.059 0.000 2.354 95 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 95 I C 0.171 176.371 176.117 0.138 0.000 0.989 95 I CA -0.500 60.875 61.300 0.125 0.000 1.188 95 I CB 1.428 39.525 38.000 0.161 0.000 1.342 95 I HN 0.630 nan 8.210 nan 0.000 0.457 96 R N 7.290 127.880 120.500 0.149 0.000 2.393 96 R HA 0.714 5.054 4.340 -0.000 0.000 0.315 96 R C -0.914 175.508 176.300 0.203 0.000 0.952 96 R CA -0.714 55.479 56.100 0.155 0.000 0.842 96 R CB 2.195 32.554 30.300 0.099 0.000 1.163 96 R HN 0.484 nan 8.270 nan 0.000 0.450 97 I N 3.769 124.484 120.570 0.241 0.000 2.509 97 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 97 I C -0.345 175.928 176.117 0.259 0.000 1.020 97 I CA -0.837 60.632 61.300 0.281 0.000 1.088 97 I CB 2.104 40.295 38.000 0.318 0.000 1.267 97 I HN 0.326 nan 8.210 nan 0.000 0.430 98 L N 5.585 126.941 121.223 0.222 0.000 2.322 98 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 98 L C -1.268 175.681 176.870 0.132 0.000 1.014 98 L CA -0.875 54.053 54.840 0.148 0.000 0.815 98 L CB 1.795 43.909 42.059 0.090 0.000 1.247 98 L HN 0.490 nan 8.230 nan 0.000 0.421 99 Y N 4.657 124.763 120.300 -0.324 0.000 2.434 99 Y HA 0.422 4.972 4.550 -0.000 0.000 0.341 99 Y C -1.416 174.395 175.900 -0.148 0.000 0.965 99 Y CA -1.015 56.830 58.100 -0.425 0.000 1.205 99 Y CB 0.694 38.411 38.460 -1.237 0.000 1.121 99 Y HN 0.343 nan 8.280 nan 0.000 0.507 100 F N 6.094 125.814 119.950 -0.383 0.000 2.585 100 F HA 0.297 4.824 4.527 -0.000 0.000 0.319 100 F C -0.390 175.222 175.800 -0.314 0.000 1.165 100 F CA -0.861 56.948 58.000 -0.319 0.000 0.949 100 F CB 1.245 40.146 39.000 -0.166 0.000 1.218 100 F HN 0.513 nan 8.300 nan 0.000 0.453 101 Q N 3.945 123.262 119.800 -0.806 0.000 2.435 101 Q HA -0.222 4.118 4.340 -0.000 0.000 0.286 101 Q C 1.122 176.933 176.000 -0.316 0.000 1.229 101 Q CA 1.440 56.926 55.803 -0.529 0.000 0.884 101 Q CB -1.959 26.525 28.738 -0.424 0.000 1.245 101 Q HN 1.517 nan 8.270 nan 0.000 0.488 102 G N -2.365 106.136 108.800 -0.497 0.000 2.162 102 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 102 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 102 G C 0.248 175.212 174.900 0.108 0.000 0.976 102 G CA 0.470 45.440 45.100 -0.216 0.000 0.655 102 G HN 1.223 nan 8.290 nan 0.000 0.533 103 A N -0.195 122.685 122.820 0.100 0.000 2.320 103 A HA 0.843 5.163 4.320 -0.000 0.000 0.334 103 A C -0.057 177.797 177.584 0.451 0.000 1.147 103 A CA -0.605 51.664 52.037 0.387 0.000 0.820 103 A CB 1.238 20.552 19.000 0.522 0.000 1.218 103 A HN 0.701 nan 8.150 nan 0.000 0.482 104 L N 2.413 123.957 121.223 0.535 0.000 2.287 104 L HA 0.478 4.818 4.340 -0.000 0.000 0.287 104 L C -1.112 176.174 176.870 0.693 0.000 1.022 104 L CA -0.296 54.852 54.840 0.514 0.000 0.814 104 L CB 1.064 43.324 42.059 0.335 0.000 1.217 104 L HN 0.616 nan 8.230 nan 0.000 0.420 105 I N 3.379 124.292 120.570 0.572 0.000 2.382 105 I HA 0.225 4.395 4.170 -0.000 0.000 0.286 105 I C 0.064 176.484 176.117 0.504 0.000 1.002 105 I CA -0.203 61.450 61.300 0.588 0.000 1.135 105 I CB 1.915 40.187 38.000 0.453 0.000 1.288 105 I HN 0.536 nan 8.210 nan 0.000 0.448 106 S N 3.303 119.361 115.700 0.597 0.000 2.537 106 S HA 0.805 5.275 4.470 -0.000 0.000 0.301 106 S C -0.215 174.603 174.600 0.364 0.000 1.092 106 S CA -0.613 57.910 58.200 0.537 0.000 1.048 106 S CB 1.895 65.565 63.200 0.783 0.000 1.053 106 S HN 0.641 nan 8.310 nan 0.000 0.501 107 T N -0.368 114.336 114.554 0.250 0.000 2.861 107 T HA 0.805 5.155 4.350 -0.000 0.000 0.287 107 T C -0.660 174.098 174.700 0.096 0.000 1.003 107 T CA -0.991 61.175 62.100 0.109 0.000 0.977 107 T CB 1.322 70.245 68.868 0.092 0.000 0.996 107 T HN 1.030 nan 8.240 nan 0.000 0.448 108 R N 1.512 122.017 120.500 0.009 0.000 2.854 108 R HA 0.738 5.078 4.340 -0.000 0.000 0.271 108 R C 0.216 176.528 176.300 0.021 0.000 0.994 108 R CA -1.037 55.093 56.100 0.049 0.000 0.945 108 R CB 1.779 32.137 30.300 0.096 0.000 1.194 108 R HN 0.656 nan 8.270 nan 0.000 0.476 109 K N 1.460 121.879 120.400 0.031 0.000 2.448 109 K HA 0.374 4.694 4.320 -0.000 0.000 0.220 109 K C -0.106 176.510 176.600 0.026 0.000 1.259 109 K CA -0.298 56.001 56.287 0.020 0.000 0.810 109 K CB 0.548 33.053 32.500 0.010 0.000 1.540 109 K HN 0.575 nan 8.250 nan 0.000 0.434 110 I N 4.881 125.465 120.570 0.023 0.000 2.452 110 I HA 0.142 4.312 4.170 -0.000 0.000 0.287 110 I C -2.250 173.897 176.117 0.049 0.000 1.079 110 I CA -2.118 59.197 61.300 0.025 0.000 1.387 110 I CB 1.029 39.032 38.000 0.007 0.000 1.404 110 I HN 0.164 nan 8.210 nan 0.000 0.522 111 P HA -0.005 nan 4.420 nan 0.000 0.268 111 P C -0.532 176.817 177.300 0.081 0.000 1.205 111 P CA -0.127 63.027 63.100 0.089 0.000 0.771 111 P CB 0.670 32.418 31.700 0.079 0.000 0.858 112 S N 2.038 117.803 115.700 0.108 0.000 2.442 112 S HA 0.261 4.731 4.470 -0.000 0.000 0.297 112 S C 1.219 175.862 174.600 0.071 0.000 1.131 112 S CA -0.575 57.675 58.200 0.084 0.000 1.092 112 S CB 0.448 63.710 63.200 0.103 0.000 0.998 112 S HN 0.261 nan 8.310 nan 0.000 0.478 113 R N 4.509 125.038 120.500 0.049 0.000 2.096 113 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 113 R C 2.182 178.503 176.300 0.035 0.000 1.127 113 R CA 2.184 58.308 56.100 0.040 0.000 0.968 113 R CB -0.945 29.374 30.300 0.031 0.000 0.861 113 R HN 0.772 nan 8.270 nan 0.000 0.440 114 A N 0.440 123.279 122.820 0.032 0.000 1.902 114 A HA -0.000 4.319 4.320 -0.000 0.000 0.217 114 A C 1.221 178.815 177.584 0.016 0.000 1.181 114 A CA 1.074 53.121 52.037 0.018 0.000 0.623 114 A CB -0.521 18.487 19.000 0.014 0.000 0.818 114 A HN 0.298 nan 8.150 nan 0.000 0.443 118 I N 1.715 122.276 120.570 -0.016 0.000 2.179 118 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 118 I C 2.363 178.456 176.117 -0.040 0.000 1.088 118 I CA 1.427 62.696 61.300 -0.052 0.000 1.357 118 I CB -0.202 37.743 38.000 -0.091 0.000 1.051 118 I HN 0.047 nan 8.210 nan 0.000 0.409 119 R N 0.352 120.885 120.500 0.054 0.000 2.096 119 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 119 R C 2.312 178.629 176.300 0.028 0.000 1.127 119 R CA 1.357 57.510 56.100 0.088 0.000 0.968 119 R CB -0.346 30.066 30.300 0.186 0.000 0.861 119 R HN 0.480 nan 8.270 nan 0.000 0.440 120 Q N 0.045 119.856 119.800 0.020 0.000 2.084 120 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 120 Q C 2.231 178.202 176.000 -0.049 0.000 0.978 120 Q CA 1.535 57.340 55.803 0.002 0.000 0.844 120 Q CB -0.127 28.616 28.738 0.008 0.000 0.898 120 Q HN 0.378 nan 8.270 nan 0.000 0.426 121 A N 0.844 123.619 122.820 -0.075 0.000 1.902 121 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 121 A C 2.076 179.556 177.584 -0.174 0.000 1.181 121 A CA 1.074 53.051 52.037 -0.100 0.000 0.623 121 A CB -0.690 18.258 19.000 -0.087 0.000 0.818 121 A HN 0.284 nan 8.150 nan 0.000 0.443 122 L N -0.627 120.422 121.223 -0.290 0.000 2.042 122 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 122 L C 3.023 179.662 176.870 -0.386 0.000 1.076 122 L CA 1.146 55.648 54.840 -0.564 0.000 0.749 122 L CB -0.505 40.782 42.059 -1.287 0.000 0.893 122 L HN 0.429 nan 8.230 nan 0.000 0.432 123 A N -0.780 121.958 122.820 -0.137 0.000 2.070 123 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 123 A C 1.861 179.285 177.584 -0.266 0.000 1.159 123 A CA 1.383 53.419 52.037 -0.001 0.000 0.656 123 A CB -0.195 18.848 19.000 0.072 0.000 0.800 123 A HN 0.368 nan 8.150 nan 0.000 0.453 124 E N -0.987 119.049 120.200 -0.272 0.000 2.501 124 E HA 0.169 4.519 4.350 -0.000 0.000 0.200 124 E C -0.621 175.845 176.600 -0.224 0.000 1.016 124 E CA -0.029 56.218 56.400 -0.255 0.000 0.921 124 E CB -0.374 29.274 29.700 -0.086 0.000 1.034 124 E HN 0.804 nan 8.360 nan 0.000 0.468 125 H N 0.450 119.513 119.070 -0.012 0.000 2.899 125 H HA -0.145 4.411 4.556 -0.000 0.000 0.282 125 H C 0.228 175.535 175.328 -0.036 0.000 1.198 125 H CA 1.247 57.282 56.048 -0.022 0.000 1.140 125 H CB -1.419 28.343 29.762 0.001 0.000 1.317 125 H HN 0.164 nan 8.280 nan 0.000 0.375 126 K N -0.208 120.188 120.400 -0.006 0.000 2.826 126 K HA 0.403 4.723 4.320 -0.000 0.000 0.206 126 K C 0.721 177.292 176.600 -0.049 0.000 1.116 126 K CA 0.288 56.568 56.287 -0.011 0.000 1.045 126 K CB 1.024 33.521 32.500 -0.004 0.000 0.758 126 K HN 0.210 nan 8.250 nan 0.000 0.465 127 G N 2.415 111.163 108.800 -0.087 0.000 2.525 127 G HA2 0.376 4.336 3.960 -0.000 0.000 0.287 127 G HA3 0.376 4.336 3.960 -0.000 0.000 0.287 127 G C -2.426 172.455 174.900 -0.033 0.000 1.350 127 G CA -1.082 43.957 45.100 -0.101 0.000 1.039 127 G HN 0.022 nan 8.290 nan 0.000 0.513 128 P HA 0.164 nan 4.420 nan 0.000 0.269 128 P C -0.176 177.213 177.300 0.149 0.000 1.215 128 P CA -0.171 62.940 63.100 0.019 0.000 0.780 128 P CB 0.904 32.559 31.700 -0.076 0.000 0.898 129 K N -0.206 120.257 120.400 0.106 0.000 2.358 129 K HA 0.183 4.503 4.320 -0.000 0.000 0.197 129 K C 0.613 177.340 176.600 0.212 0.000 1.025 129 K CA 0.270 56.646 56.287 0.149 0.000 1.104 129 K CB 0.089 32.634 32.500 0.074 0.000 0.855 129 K HN 0.672 nan 8.250 nan 0.000 0.531 130 S N -1.595 114.198 115.700 0.155 0.000 2.587 130 S HA 0.325 4.795 4.470 -0.000 0.000 0.269 130 S C 0.709 175.119 174.600 -0.317 0.000 1.154 130 S CA -0.870 57.354 58.200 0.041 0.000 0.824 130 S CB 0.650 63.862 63.200 0.020 0.000 1.118 130 S HN -0.048 nan 8.310 nan 0.000 0.462 131 L N 1.104 122.129 121.223 -0.330 0.000 2.079 131 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 131 L C 3.078 179.779 176.870 -0.282 0.000 1.081 131 L CA 1.878 56.461 54.840 -0.428 0.000 0.752 131 L CB -1.074 40.884 42.059 -0.168 0.000 0.896 131 L HN 0.962 nan 8.230 nan 0.000 0.433 132 A N -0.701 122.028 122.820 -0.152 0.000 1.908 132 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 132 A C 2.567 180.112 177.584 -0.065 0.000 1.181 132 A CA 2.330 54.326 52.037 -0.068 0.000 0.627 132 A CB -0.714 18.275 19.000 -0.019 0.000 0.818 132 A HN 0.396 nan 8.150 nan 0.000 0.445 133 S N -0.987 114.641 115.700 -0.120 0.000 2.371 133 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 133 S C 1.942 176.416 174.600 -0.211 0.000 1.029 133 S CA 1.276 59.395 58.200 -0.135 0.000 0.978 133 S CB -0.478 62.666 63.200 -0.092 0.000 0.833 133 S HN 0.507 nan 8.310 nan 0.000 0.466 134 L N 1.639 122.664 121.223 -0.330 0.000 2.013 134 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 134 L C 2.190 178.842 176.870 -0.364 0.000 1.073 134 L CA 1.973 56.538 54.840 -0.459 0.000 0.753 134 L CB -0.953 40.616 42.059 -0.817 0.000 0.890 134 L HN 0.465 nan 8.230 nan 0.000 0.432 135 L N -0.096 120.970 121.223 -0.263 0.000 2.017 135 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 135 L C 2.263 179.088 176.870 -0.076 0.000 1.073 135 L CA 2.289 57.063 54.840 -0.110 0.000 0.745 135 L CB -1.095 40.983 42.059 0.031 0.000 0.894 135 L HN 0.567 nan 8.230 nan 0.000 0.432 136 N N -1.482 117.135 118.700 -0.139 0.000 2.104 136 N HA -0.257 4.483 4.740 -0.000 0.000 0.190 136 N C 1.856 177.227 175.510 -0.232 0.000 1.024 136 N CA 1.357 54.194 53.050 -0.354 0.000 0.853 136 N CB -0.031 38.146 38.487 -0.516 0.000 1.008 136 N HN 0.564 nan 8.380 nan 0.000 0.424 137 Q N 0.051 119.734 119.800 -0.194 0.000 2.172 137 Q HA -0.068 4.271 4.340 -0.000 0.000 0.200 137 Q C 2.101 178.023 176.000 -0.129 0.000 0.964 137 Q CA 0.829 56.538 55.803 -0.156 0.000 0.855 137 Q CB 0.119 28.757 28.738 -0.166 0.000 0.918 137 Q HN 0.528 nan 8.270 nan 0.000 0.444 138 I N 0.486 120.971 120.570 -0.141 0.000 2.179 138 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 138 I C 2.156 178.254 176.117 -0.032 0.000 1.088 138 I CA 1.174 62.424 61.300 -0.084 0.000 1.357 138 I CB -0.272 37.681 38.000 -0.077 0.000 1.051 138 I HN 0.175 nan 8.210 nan 0.000 0.409 139 I N 0.414 120.968 120.570 -0.028 0.000 2.127 139 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 139 I C 2.586 178.695 176.117 -0.015 0.000 1.075 139 I CA 1.451 62.752 61.300 0.001 0.000 1.334 139 I CB -0.445 37.565 38.000 0.017 0.000 1.040 139 I HN 0.227 nan 8.210 nan 0.000 0.405 140 E N 0.770 120.940 120.200 -0.051 0.000 2.150 140 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 140 E C 2.277 178.861 176.600 -0.026 0.000 0.985 140 E CA 1.250 57.625 56.400 -0.041 0.000 0.814 140 E CB -0.388 29.274 29.700 -0.064 0.000 0.752 140 E HN 0.595 nan 8.360 nan 0.000 0.466 141 G N 1.557 110.337 108.800 -0.033 0.000 2.421 141 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 141 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 141 G C 1.759 176.661 174.900 0.003 0.000 1.171 141 G CA 0.530 45.619 45.100 -0.019 0.000 0.775 141 G HN 0.136 nan 8.290 nan 0.000 0.543 142 L N 0.464 121.693 121.223 0.011 0.000 2.012 142 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 142 L C 2.811 179.700 176.870 0.032 0.000 1.073 142 L CA 1.125 55.981 54.840 0.027 0.000 0.748 142 L CB -0.564 41.517 42.059 0.037 0.000 0.891 142 L HN 0.108 nan 8.230 nan 0.000 0.431 143 N N 0.492 119.207 118.700 0.026 0.000 2.060 143 N HA -0.195 4.545 4.740 -0.000 0.000 0.195 143 N C 1.809 177.336 175.510 0.029 0.000 1.028 143 N CA 1.806 54.872 53.050 0.026 0.000 0.861 143 N CB -0.859 37.636 38.487 0.013 0.000 1.029 143 N HN 0.425 nan 8.380 nan 0.000 0.428 144 G N 1.632 110.443 108.800 0.018 0.000 2.440 144 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 144 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 144 G C 1.587 176.510 174.900 0.038 0.000 1.154 144 G CA 0.759 45.871 45.100 0.019 0.000 0.767 144 G HN 0.241 nan 8.290 nan 0.000 0.552 145 K N 0.335 120.760 120.400 0.042 0.000 2.148 145 K HA 0.106 4.426 4.320 -0.000 0.000 0.204 145 K C 2.398 179.056 176.600 0.096 0.000 1.050 145 K CA 0.401 56.723 56.287 0.059 0.000 0.942 145 K CB -0.431 32.095 32.500 0.043 0.000 0.724 145 K HN 0.414 nan 8.250 nan 0.000 0.446 146 I N 1.558 122.184 120.570 0.093 0.000 2.179 146 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 146 I C 1.891 178.097 176.117 0.149 0.000 1.088 146 I CA 1.296 62.678 61.300 0.136 0.000 1.357 146 I CB -0.259 37.804 38.000 0.106 0.000 1.051 146 I HN 0.093 nan 8.210 nan 0.000 0.409 147 D N 0.730 121.186 120.400 0.093 0.000 2.123 147 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 147 D C 2.356 178.708 176.300 0.087 0.000 0.992 147 D CA 1.258 55.303 54.000 0.076 0.000 0.833 147 D CB -0.207 40.617 40.800 0.041 0.000 0.954 147 D HN 0.278 nan 8.370 nan 0.000 0.455 148 L N -0.192 121.086 121.223 0.092 0.000 2.012 148 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 148 L C 2.515 179.460 176.870 0.125 0.000 1.073 148 L CA 1.211 56.105 54.840 0.089 0.000 0.748 148 L CB -0.469 41.639 42.059 0.083 0.000 0.891 148 L HN 0.127 nan 8.230 nan 0.000 0.431 149 Y N 0.537 120.860 120.300 0.038 0.000 2.200 149 Y HA -0.225 4.324 4.550 -0.000 0.000 0.290 149 Y C 2.388 178.320 175.900 0.053 0.000 1.137 149 Y CA 1.324 59.448 58.100 0.041 0.000 1.163 149 Y CB -0.351 38.137 38.460 0.047 0.000 0.988 149 Y HN 0.002 nan 8.280 nan 0.000 0.518 150 L N 0.007 121.226 121.223 -0.007 0.000 2.129 150 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 150 L C 1.948 178.807 176.870 -0.018 0.000 1.087 150 L CA 1.603 56.438 54.840 -0.008 0.000 0.757 150 L CB -0.563 41.592 42.059 0.161 0.000 0.896 150 L HN 0.224 nan 8.230 nan 0.000 0.434 151 D N -0.839 119.555 120.400 -0.011 0.000 2.178 151 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 151 D C 2.250 178.481 176.300 -0.115 0.000 0.974 151 D CA 1.839 55.823 54.000 -0.027 0.000 0.841 151 D CB -0.132 40.668 40.800 0.000 0.000 0.953 151 D HN 0.411 nan 8.370 nan 0.000 0.478 152 T N -1.229 113.232 114.554 -0.155 0.000 2.867 152 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 152 T C 2.270 176.801 174.700 -0.282 0.000 1.057 152 T CA 0.518 62.508 62.100 -0.184 0.000 1.136 152 T CB -0.431 68.355 68.868 -0.136 0.000 0.874 152 T HN 0.119 nan 8.240 nan 0.000 0.466 153 I N 1.394 121.725 120.570 -0.400 0.000 2.202 153 I HA -0.097 4.073 4.170 -0.000 0.000 0.242 153 I C 2.943 178.737 176.117 -0.539 0.000 1.091 153 I CA 1.743 62.777 61.300 -0.444 0.000 1.368 153 I CB -0.411 37.326 38.000 -0.438 0.000 1.058 153 I HN 0.397 nan 8.210 nan 0.000 0.410 154 E N 1.291 121.144 120.200 -0.578 0.000 2.085 154 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 154 E C 1.966 178.327 176.600 -0.398 0.000 0.994 154 E CA 1.593 57.633 56.400 -0.601 0.000 0.801 154 E CB 0.022 29.553 29.700 -0.282 0.000 0.743 154 E HN 0.504 nan 8.360 nan 0.000 0.453 155 E N -0.327 119.702 120.200 -0.285 0.000 2.058 155 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 155 E C 2.184 178.611 176.600 -0.290 0.000 0.997 155 E CA 1.808 58.072 56.400 -0.227 0.000 0.801 155 E CB -0.167 29.440 29.700 -0.155 0.000 0.746 155 E HN 0.287 nan 8.360 nan 0.000 0.450 156 T N 1.496 115.853 114.554 -0.328 0.000 2.720 156 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 156 T C 1.813 176.090 174.700 -0.704 0.000 1.037 156 T CA 0.950 62.827 62.100 -0.372 0.000 1.144 156 T CB -0.196 68.498 68.868 -0.291 0.000 0.864 156 T HN -0.028 nan 8.240 nan 0.000 0.444 157 L N 1.660 122.366 121.223 -0.861 0.000 2.056 157 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 157 L C 2.151 178.481 176.870 -0.899 0.000 1.078 157 L CA 1.450 55.519 54.840 -1.286 0.000 0.749 157 L CB -0.885 40.656 42.059 -0.864 0.000 0.901 157 L HN 0.178 nan 8.230 nan 0.000 0.433 158 N N -0.271 118.126 118.700 -0.505 0.000 2.520 158 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 158 N C 1.326 176.693 175.510 -0.238 0.000 1.068 158 N CA 0.663 53.541 53.050 -0.287 0.000 0.911 158 N CB -0.040 38.337 38.487 -0.182 0.000 0.961 158 N HN 0.495 nan 8.380 nan 0.000 0.446 159 E N -0.737 119.282 120.200 -0.302 0.000 2.474 159 E HA 0.082 4.432 4.350 -0.000 0.000 0.195 159 E C -0.463 176.084 176.600 -0.088 0.000 1.039 159 E CA -0.378 55.924 56.400 -0.163 0.000 0.881 159 E CB 0.156 29.783 29.700 -0.123 0.000 0.970 159 E HN 0.069 nan 8.360 nan 0.000 0.486 160 F N 2.151 121.899 119.950 -0.336 0.000 2.593 160 F HA -0.012 4.515 4.527 -0.000 0.000 0.393 160 F C 0.668 176.250 175.800 -0.362 0.000 1.037 160 F CA -0.074 57.528 58.000 -0.663 0.000 1.195 160 F CB 0.040 38.250 39.000 -1.316 0.000 1.034 160 F HN -0.129 nan 8.300 nan 0.000 0.552 161 D N 3.268 123.725 120.400 0.095 0.000 2.602 161 D HA 0.116 4.756 4.640 -0.000 0.000 0.245 161 D C 0.456 177.035 176.300 0.466 0.000 1.325 161 D CA -0.364 53.770 54.000 0.223 0.000 0.952 161 D CB 1.813 42.703 40.800 0.150 0.000 1.317 161 D HN 0.314 nan 8.370 nan 0.000 0.577 162 V N 4.289 124.506 119.914 0.506 0.000 2.594 162 V HA -0.119 4.001 4.120 -0.000 0.000 0.253 162 V C 1.033 177.346 176.094 0.365 0.000 1.069 162 V CA 1.504 64.094 62.300 0.483 0.000 1.082 162 V CB -0.243 31.728 31.823 0.247 0.000 0.680 162 V HN 0.512 nan 8.190 nan 0.000 0.469 163 N N 0.760 119.601 118.700 0.235 0.000 2.313 163 N HA 0.090 4.830 4.740 -0.000 0.000 0.207 163 N C -0.363 175.194 175.510 0.079 0.000 1.141 163 N CA 0.315 53.442 53.050 0.127 0.000 0.830 163 N CB 0.330 38.870 38.487 0.089 0.000 1.008 163 N HN 0.516 nan 8.380 nan 0.000 0.481 164 D N -0.020 120.441 120.400 0.102 0.000 2.328 164 D HA 0.127 4.767 4.640 -0.000 0.000 0.243 164 D C 0.431 176.672 176.300 -0.099 0.000 1.324 164 D CA -0.300 53.709 54.000 0.015 0.000 0.966 164 D CB 0.701 41.539 40.800 0.064 0.000 1.324 164 D HN -0.123 nan 8.370 nan 0.000 0.549 165 E N 0.479 120.458 120.200 -0.369 0.000 2.265 165 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 165 E C 1.690 178.125 176.600 -0.274 0.000 0.996 165 E CA 1.052 57.002 56.400 -0.749 0.000 0.832 165 E CB 0.246 29.588 29.700 -0.596 0.000 0.756 165 E HN 0.506 nan 8.360 nan 0.000 0.491 166 S N 0.081 115.723 115.700 -0.097 0.000 2.500 166 S HA -0.132 4.338 4.470 -0.000 0.000 0.239 166 S C 1.925 176.582 174.600 0.095 0.000 0.989 166 S CA 1.401 59.604 58.200 0.005 0.000 0.951 166 S CB -0.402 62.801 63.200 0.005 0.000 0.759 166 S HN 0.323 nan 8.310 nan 0.000 0.523 167 T N -3.254 111.405 114.554 0.175 0.000 3.069 167 T HA 0.243 4.593 4.350 -0.000 0.000 0.252 167 T C 0.183 175.200 174.700 0.529 0.000 1.053 167 T CA -0.447 61.830 62.100 0.295 0.000 0.964 167 T CB -0.558 68.464 68.868 0.256 0.000 1.005 167 T HN 0.276 nan 8.240 nan 0.000 0.532 168 Y N 3.166 123.642 120.300 0.294 0.000 3.096 168 Y HA 0.323 4.873 4.550 -0.000 0.000 0.377 168 Y C 0.792 176.868 175.900 0.294 0.000 1.107 168 Y CA -1.364 56.983 58.100 0.412 0.000 2.045 168 Y CB -1.794 36.839 38.460 0.288 0.000 2.203 168 Y HN 0.471 nan 8.280 nan 0.000 0.408 169 N N -0.789 118.188 118.700 0.462 0.000 2.276 169 N HA -0.019 4.721 4.740 -0.000 0.000 0.212 169 N C 1.289 176.958 175.510 0.264 0.000 1.127 169 N CA -0.054 53.160 53.050 0.275 0.000 0.834 169 N CB 0.042 38.675 38.487 0.243 0.000 1.014 169 N HN 0.621 nan 8.380 nan 0.000 0.491 170 H N -0.272 118.946 119.070 0.247 0.000 2.421 170 H HA -0.008 4.548 4.556 -0.000 0.000 0.298 170 H C 1.731 177.134 175.328 0.125 0.000 1.087 170 H CA 0.898 57.062 56.048 0.192 0.000 1.330 170 H CB -0.183 29.541 29.762 -0.064 0.000 1.388 170 H HN 0.196 nan 8.280 nan 0.000 0.526 171 I N 1.150 121.501 120.570 -0.365 0.000 2.252 171 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 171 I C 2.841 178.941 176.117 -0.028 0.000 1.102 171 I CA 1.060 62.260 61.300 -0.167 0.000 1.385 171 I CB -0.443 37.421 38.000 -0.226 0.000 1.064 171 I HN 0.513 nan 8.210 nan 0.000 0.414 172 A N 0.754 123.567 122.820 -0.011 0.000 1.902 172 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 172 A C 2.547 180.171 177.584 0.067 0.000 1.181 172 A CA 1.864 53.922 52.037 0.036 0.000 0.623 172 A CB -0.920 18.105 19.000 0.042 0.000 0.818 172 A HN 0.417 nan 8.150 nan 0.000 0.443 173 A N -0.893 121.980 122.820 0.087 0.000 1.902 173 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 173 A C 2.201 179.841 177.584 0.093 0.000 1.181 173 A CA 1.839 53.924 52.037 0.080 0.000 0.623 173 A CB -0.633 18.425 19.000 0.097 0.000 0.818 173 A HN 0.649 nan 8.150 nan 0.000 0.443 174 Q N -0.223 119.643 119.800 0.109 0.000 2.061 174 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 174 Q C 2.027 178.074 176.000 0.078 0.000 0.984 174 Q CA 1.989 57.849 55.803 0.096 0.000 0.846 174 Q CB -0.138 28.656 28.738 0.093 0.000 0.902 174 Q HN 0.682 nan 8.270 nan 0.000 0.421 175 K N -0.206 120.235 120.400 0.068 0.000 2.032 175 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 175 K C 2.092 178.744 176.600 0.088 0.000 1.048 175 K CA 1.282 57.607 56.287 0.065 0.000 0.927 175 K CB -0.257 32.276 32.500 0.054 0.000 0.712 175 K HN 0.257 nan 8.250 nan 0.000 0.441 176 A N 1.377 124.265 122.820 0.114 0.000 1.877 176 A HA -0.152 4.167 4.320 -0.000 0.000 0.216 176 A C 2.176 179.866 177.584 0.176 0.000 1.186 176 A CA 1.380 53.521 52.037 0.173 0.000 0.620 176 A CB -0.691 18.446 19.000 0.229 0.000 0.822 176 A HN 0.160 nan 8.150 nan 0.000 0.443 177 L N -0.019 121.287 121.223 0.140 0.000 2.046 177 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 177 L C 2.617 179.547 176.870 0.101 0.000 1.077 177 L CA 1.634 56.554 54.840 0.135 0.000 0.747 177 L CB -0.677 41.457 42.059 0.126 0.000 0.896 177 L HN 0.681 nan 8.230 nan 0.000 0.432 178 I N -3.543 117.072 120.570 0.075 0.000 2.315 178 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 178 I C 2.459 178.587 176.117 0.019 0.000 1.117 178 I CA 1.354 62.677 61.300 0.039 0.000 1.404 178 I CB -0.468 37.548 38.000 0.027 0.000 1.071 178 I HN 0.041 nan 8.210 nan 0.000 0.419 179 S N 1.702 117.431 115.700 0.048 0.000 2.382 179 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 179 S C 2.001 176.644 174.600 0.071 0.000 1.027 179 S CA 1.378 59.606 58.200 0.046 0.000 0.991 179 S CB -0.272 62.983 63.200 0.092 0.000 0.823 179 S HN 0.403 nan 8.310 nan 0.000 0.469 180 I N 1.725 122.368 120.570 0.122 0.000 2.286 180 I HA -0.044 4.126 4.170 -0.000 0.000 0.245 180 I C 2.353 178.531 176.117 0.102 0.000 1.104 180 I CA 1.148 62.545 61.300 0.162 0.000 1.397 180 I CB -1.167 36.957 38.000 0.206 0.000 1.072 180 I HN 0.285 nan 8.210 nan 0.000 0.417 181 K N 1.353 121.785 120.400 0.054 0.000 2.074 181 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 181 K C 2.313 178.881 176.600 -0.053 0.000 1.048 181 K CA 1.528 57.823 56.287 0.013 0.000 0.926 181 K CB -0.115 32.392 32.500 0.012 0.000 0.713 181 K HN 0.089 nan 8.250 nan 0.000 0.444 182 R N -0.635 119.771 120.500 -0.156 0.000 2.140 182 R HA -0.205 4.135 4.340 -0.000 0.000 0.250 182 R C 1.517 177.540 176.300 -0.460 0.000 1.150 182 R CA 2.296 58.160 56.100 -0.395 0.000 0.966 182 R CB -0.203 29.683 30.300 -0.690 0.000 0.869 182 R HN 0.242 nan 8.270 nan 0.000 0.445 183 F N -1.177 118.800 119.950 0.044 0.000 2.653 183 F HA 0.238 4.765 4.527 -0.000 0.000 0.288 183 F C 1.826 177.641 175.800 0.025 0.000 1.121 183 F CA -0.174 57.852 58.000 0.043 0.000 1.384 183 F CB 0.042 39.070 39.000 0.046 0.000 1.115 183 F HN -0.084 nan 8.300 nan 0.000 0.599 184 I N -0.186 120.480 120.570 0.159 0.000 2.439 184 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 184 I C 2.603 178.709 176.117 -0.018 0.000 1.139 184 I CA 0.937 62.284 61.300 0.079 0.000 1.438 184 I CB -0.217 37.828 38.000 0.075 0.000 1.085 184 I HN 0.040 nan 8.210 nan 0.000 0.427 185 R N 1.169 121.640 120.500 -0.049 0.000 2.070 185 R HA -0.132 4.208 4.340 -0.000 0.000 0.233 185 R C -0.535 175.580 176.300 -0.308 0.000 1.137 185 R CA 1.725 57.718 56.100 -0.179 0.000 0.945 185 R CB -1.054 29.193 30.300 -0.088 0.000 0.845 185 R HN 0.187 nan 8.270 nan 0.000 0.430 186 P HA -0.159 nan 4.420 nan 0.000 0.219 186 P C 0.653 177.984 177.300 0.050 0.000 1.146 186 P CA 1.187 64.344 63.100 0.095 0.000 0.808 186 P CB 0.003 31.824 31.700 0.202 0.000 0.779 187 Q N 0.033 119.853 119.800 0.033 0.000 2.096 187 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 187 Q C 2.425 178.434 176.000 0.015 0.000 0.982 187 Q CA 1.727 57.562 55.803 0.054 0.000 0.850 187 Q CB -0.537 28.241 28.738 0.066 0.000 0.901 187 Q HN 0.222 nan 8.270 nan 0.000 0.422 188 Q N -0.957 118.781 119.800 -0.102 0.000 2.084 188 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 188 Q C 1.657 177.679 176.000 0.038 0.000 0.978 188 Q CA 1.756 57.514 55.803 -0.074 0.000 0.844 188 Q CB -0.228 28.364 28.738 -0.242 0.000 0.898 188 Q HN 0.658 nan 8.270 nan 0.000 0.426 189 Y N -0.202 120.162 120.300 0.107 0.000 2.242 189 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 189 Y C 2.527 178.440 175.900 0.021 0.000 1.137 189 Y CA 0.151 58.287 58.100 0.060 0.000 1.181 189 Y CB -0.240 38.251 38.460 0.053 0.000 0.989 189 Y HN 0.278 nan 8.280 nan 0.000 0.527 190 A N 0.906 123.835 122.820 0.183 0.000 1.883 190 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 190 A C 2.134 179.730 177.584 0.020 0.000 1.186 190 A CA 1.997 54.112 52.037 0.129 0.000 0.624 190 A CB -1.052 18.037 19.000 0.149 0.000 0.822 190 A HN 0.486 nan 8.150 nan 0.000 0.444 191 I N -1.088 119.499 120.570 0.028 0.000 2.252 191 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 191 I C 2.648 178.639 176.117 -0.211 0.000 1.102 191 I CA 1.488 62.766 61.300 -0.035 0.000 1.385 191 I CB -0.322 37.736 38.000 0.097 0.000 1.064 191 I HN 0.359 nan 8.210 nan 0.000 0.414 192 R N 1.031 121.382 120.500 -0.249 0.000 2.096 192 R HA -0.236 4.104 4.340 -0.000 0.000 0.240 192 R C 1.745 177.851 176.300 -0.324 0.000 1.139 192 R CA 2.328 58.169 56.100 -0.431 0.000 0.952 192 R CB -0.287 29.892 30.300 -0.201 0.000 0.854 192 R HN 0.306 nan 8.270 nan 0.000 0.436 193 D N 0.563 120.815 120.400 -0.246 0.000 2.144 193 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 193 D C 1.842 177.644 176.300 -0.831 0.000 0.978 193 D CA 0.722 54.533 54.000 -0.316 0.000 0.833 193 D CB -0.295 40.465 40.800 -0.067 0.000 0.961 193 D HN 0.172 nan 8.370 nan 0.000 0.470 194 L N 0.906 121.493 121.223 -1.060 0.000 2.013 194 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 194 L C 2.056 178.378 176.870 -0.914 0.000 1.073 194 L CA 1.537 55.498 54.840 -1.466 0.000 0.753 194 L CB -0.551 40.996 42.059 -0.854 0.000 0.890 194 L HN 0.000 nan 8.230 nan 0.000 0.432 195 I N -0.648 119.560 120.570 -0.604 0.000 2.226 195 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 195 I C 2.374 178.270 176.117 -0.368 0.000 1.100 195 I CA 1.377 62.407 61.300 -0.450 0.000 1.374 195 I CB -0.345 37.458 38.000 -0.329 0.000 1.057 195 I HN 0.289 nan 8.210 nan 0.000 0.413 196 E N 0.577 120.570 120.200 -0.345 0.000 2.265 196 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 196 E C 2.204 178.681 176.600 -0.206 0.000 0.996 196 E CA 1.324 57.584 56.400 -0.234 0.000 0.832 196 E CB -0.058 29.529 29.700 -0.189 0.000 0.756 196 E HN 0.501 nan 8.360 nan 0.000 0.491 197 S N 0.326 115.846 115.700 -0.299 0.000 2.474 197 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 197 S C 0.562 175.100 174.600 -0.104 0.000 0.997 197 S CA 0.742 58.847 58.200 -0.158 0.000 0.949 197 S CB -0.147 62.945 63.200 -0.180 0.000 0.766 197 S HN 0.258 nan 8.310 nan 0.000 0.517 198 E N 0.687 120.788 120.200 -0.166 0.000 2.722 198 E HA -0.183 4.167 4.350 -0.000 0.000 0.265 198 E C 0.062 176.615 176.600 -0.079 0.000 1.081 198 E CA 0.863 57.191 56.400 -0.120 0.000 0.781 198 E CB -2.490 27.169 29.700 -0.068 0.000 1.372 198 E HN 0.653 nan 8.360 nan 0.000 0.423 199 S N 0.490 116.132 115.700 -0.098 0.000 2.558 199 S HA -0.061 4.409 4.470 -0.000 0.000 0.291 199 S C 1.601 176.181 174.600 -0.033 0.000 1.306 199 S CA 0.745 58.950 58.200 0.007 0.000 1.056 199 S CB 0.809 64.015 63.200 0.009 0.000 0.836 199 S HN 0.375 nan 8.310 nan 0.000 0.504 200 E N 4.306 124.534 120.200 0.046 0.000 2.219 200 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 200 E C 1.531 178.108 176.600 -0.039 0.000 0.998 200 E CA 1.356 57.768 56.400 0.020 0.000 0.818 200 E CB -0.402 29.347 29.700 0.083 0.000 0.741 200 E HN 0.791 nan 8.360 nan 0.000 0.477 201 L N 0.755 121.924 121.223 -0.090 0.000 2.376 201 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 201 L C 2.135 178.888 176.870 -0.196 0.000 1.133 201 L CA 0.275 55.028 54.840 -0.145 0.000 0.816 201 L CB 0.102 42.029 42.059 -0.219 0.000 0.933 201 L HN 0.089 nan 8.230 nan 0.000 0.449 202 V N -1.253 118.465 119.914 -0.327 0.000 2.922 202 V HA -0.115 4.005 4.120 -0.000 0.000 0.242 202 V C 2.511 178.466 176.094 -0.232 0.000 1.094 202 V CA 1.603 63.592 62.300 -0.519 0.000 1.106 202 V CB 0.058 31.460 31.823 -0.701 0.000 0.799 202 V HN 0.530 nan 8.190 nan 0.000 0.474 203 T N -0.734 113.721 114.554 -0.165 0.000 3.035 203 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 203 T C 1.850 176.495 174.700 -0.092 0.000 1.109 203 T CA 1.376 63.406 62.100 -0.117 0.000 1.119 203 T CB -0.402 68.414 68.868 -0.086 0.000 0.900 203 T HN 0.559 nan 8.240 nan 0.000 0.503 204 S N 2.120 117.779 115.700 -0.068 0.000 2.489 204 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 204 S C 1.311 175.879 174.600 -0.054 0.000 0.995 204 S CA -0.232 57.939 58.200 -0.048 0.000 0.934 204 S CB -0.444 62.743 63.200 -0.021 0.000 0.771 204 S HN 0.831 nan 8.310 nan 0.000 0.522 205 R N -0.030 120.450 120.500 -0.033 0.000 2.638 205 R HA 0.339 4.679 4.340 -0.000 0.000 0.261 205 R C -2.725 173.562 176.300 -0.021 0.000 1.515 205 R CA -1.430 54.657 56.100 -0.022 0.000 1.623 205 R CB 0.216 30.546 30.300 0.050 0.000 1.347 205 R HN 0.175 nan 8.270 nan 0.000 0.705 206 P HA -0.167 nan 4.420 nan 0.000 0.216 206 P C 0.556 177.780 177.300 -0.126 0.000 1.153 206 P CA 1.301 64.311 63.100 -0.151 0.000 0.848 206 P CB 0.081 31.653 31.700 -0.214 0.000 0.787 207 H N 0.073 119.001 119.070 -0.236 0.000 2.395 207 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 207 H C 2.184 176.977 175.328 -0.892 0.000 1.070 207 H CA 1.229 56.952 56.048 -0.540 0.000 1.356 207 H CB -1.051 28.443 29.762 -0.446 0.000 1.401 207 H HN 0.192 nan 8.280 nan 0.000 0.524 208 Q N -0.081 119.514 119.800 -0.342 0.000 2.084 208 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 208 Q C 1.974 177.859 176.000 -0.191 0.000 0.978 208 Q CA 1.335 57.016 55.803 -0.204 0.000 0.844 208 Q CB -0.339 28.340 28.738 -0.098 0.000 0.898 208 Q HN 0.500 nan 8.270 nan 0.000 0.426 209 Y N 0.364 120.573 120.300 -0.152 0.000 2.293 209 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 209 Y C 2.128 177.984 175.900 -0.074 0.000 1.137 209 Y CA 0.863 58.903 58.100 -0.101 0.000 1.202 209 Y CB 0.188 38.571 38.460 -0.129 0.000 0.990 209 Y HN 0.018 nan 8.280 nan 0.000 0.537 210 R N -0.692 119.796 120.500 -0.021 0.000 2.092 210 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 210 R C 1.908 178.258 176.300 0.083 0.000 1.119 210 R CA 1.097 57.200 56.100 0.006 0.000 0.970 210 R CB -1.217 29.044 30.300 -0.065 0.000 0.864 210 R HN 0.339 nan 8.270 nan 0.000 0.440 211 F N 1.348 121.332 119.950 0.057 0.000 2.126 211 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 211 F C 2.648 178.447 175.800 -0.001 0.000 1.096 211 F CA 0.709 58.716 58.000 0.011 0.000 1.255 211 F CB -1.337 37.656 39.000 -0.012 0.000 0.997 211 F HN 0.052 nan 8.300 nan 0.000 0.479 212 A N -0.955 121.965 122.820 0.167 0.000 1.902 212 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 212 A C 2.278 179.934 177.584 0.120 0.000 1.181 212 A CA 1.821 53.908 52.037 0.085 0.000 0.623 212 A CB -1.342 17.654 19.000 -0.006 0.000 0.818 212 A HN 0.567 nan 8.150 nan 0.000 0.443 213 H N -0.617 118.483 119.070 0.049 0.000 2.387 213 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 213 H C 2.163 177.511 175.328 0.033 0.000 1.090 213 H CA 1.616 57.684 56.048 0.034 0.000 1.332 213 H CB 0.023 29.801 29.762 0.027 0.000 1.386 213 H HN 0.543 nan 8.280 nan 0.000 0.516 214 N N 0.559 119.248 118.700 -0.019 0.000 2.188 214 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 214 N C 1.641 177.110 175.510 -0.069 0.000 1.018 214 N CA 1.264 54.274 53.050 -0.067 0.000 0.858 214 N CB -0.187 38.332 38.487 0.053 0.000 0.989 214 N HN 0.310 nan 8.380 nan 0.000 0.426 215 N N 0.302 118.991 118.700 -0.018 0.000 2.142 215 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 215 N C 1.625 177.109 175.510 -0.044 0.000 1.023 215 N CA 0.654 53.688 53.050 -0.027 0.000 0.852 215 N CB -0.326 38.159 38.487 -0.003 0.000 0.998 215 N HN 0.322 nan 8.380 nan 0.000 0.424 216 I N 1.332 121.875 120.570 -0.044 0.000 2.315 216 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 216 I C 1.787 177.843 176.117 -0.102 0.000 1.117 216 I CA 1.332 62.604 61.300 -0.048 0.000 1.404 216 I CB -0.648 37.350 38.000 -0.003 0.000 1.071 216 I HN 0.032 nan 8.210 nan 0.000 0.419 217 T N 0.757 115.203 114.554 -0.180 0.000 2.708 217 T HA -0.236 4.113 4.350 -0.000 0.000 0.266 217 T C 2.047 176.675 174.700 -0.121 0.000 1.037 217 T CA 1.758 63.746 62.100 -0.188 0.000 1.146 217 T CB -0.360 68.347 68.868 -0.268 0.000 0.865 217 T HN 0.366 nan 8.240 nan 0.000 0.435 218 R N 0.679 121.115 120.500 -0.107 0.000 2.083 218 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 218 R C 2.427 178.675 176.300 -0.088 0.000 1.137 218 R CA 1.539 57.584 56.100 -0.091 0.000 0.951 218 R CB -0.555 29.697 30.300 -0.080 0.000 0.851 218 R HN 0.379 nan 8.270 nan 0.000 0.434 219 I N 1.359 121.889 120.570 -0.068 0.000 2.151 219 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 219 I C 2.153 178.235 176.117 -0.058 0.000 1.080 219 I CA 1.476 62.746 61.300 -0.050 0.000 1.339 219 I CB -0.472 37.520 38.000 -0.015 0.000 1.039 219 I HN 0.343 nan 8.210 nan 0.000 0.409 220 N N 0.531 119.194 118.700 -0.061 0.000 2.104 220 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 220 N C 1.769 177.246 175.510 -0.056 0.000 1.024 220 N CA 1.511 54.528 53.050 -0.056 0.000 0.853 220 N CB -0.207 38.235 38.487 -0.075 0.000 1.008 220 N HN 0.484 nan 8.380 nan 0.000 0.424 221 E N -0.131 120.027 120.200 -0.070 0.000 2.110 221 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 221 E C 1.757 178.306 176.600 -0.085 0.000 0.988 221 E CA 1.120 57.482 56.400 -0.064 0.000 0.804 221 E CB -0.015 29.640 29.700 -0.075 0.000 0.745 221 E HN 0.303 nan 8.360 nan 0.000 0.458 222 T N 1.162 115.625 114.554 -0.152 0.000 2.746 222 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 222 T C 1.930 176.396 174.700 -0.390 0.000 1.039 222 T CA 0.832 62.747 62.100 -0.307 0.000 1.142 222 T CB -0.160 68.499 68.868 -0.349 0.000 0.866 222 T HN 0.104 nan 8.240 nan 0.000 0.444 223 I N 1.005 121.466 120.570 -0.183 0.000 2.163 223 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 223 I C 2.721 178.840 176.117 0.004 0.000 1.085 223 I CA 1.168 62.438 61.300 -0.049 0.000 1.347 223 I CB -0.306 37.707 38.000 0.021 0.000 1.044 223 I HN 0.159 nan 8.210 nan 0.000 0.408 224 E N 0.384 120.587 120.200 0.005 0.000 2.110 224 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 224 E C 2.025 178.674 176.600 0.081 0.000 0.988 224 E CA 1.350 57.776 56.400 0.043 0.000 0.804 224 E CB -0.463 29.261 29.700 0.040 0.000 0.745 224 E HN 0.472 nan 8.360 nan 0.000 0.458 225 F N 0.977 120.878 119.950 -0.082 0.000 2.134 225 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 225 F C 2.062 177.925 175.800 0.105 0.000 1.097 225 F CA 1.209 59.187 58.000 -0.038 0.000 1.264 225 F CB -0.399 38.526 39.000 -0.125 0.000 1.001 225 F HN -0.059 nan 8.300 nan 0.000 0.479 226 Y N 0.656 120.862 120.300 -0.156 0.000 2.181 226 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 226 Y C 2.512 178.316 175.900 -0.159 0.000 1.146 226 Y CA 1.066 59.021 58.100 -0.243 0.000 1.164 226 Y CB -1.358 37.053 38.460 -0.080 0.000 0.982 226 Y HN 0.113 nan 8.280 nan 0.000 0.515 227 L N -0.934 120.345 121.223 0.093 0.000 2.042 227 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 227 L C 2.669 179.551 176.870 0.021 0.000 1.076 227 L CA 1.447 56.324 54.840 0.062 0.000 0.749 227 L CB -1.102 40.993 42.059 0.060 0.000 0.893 227 L HN 0.272 nan 8.230 nan 0.000 0.432 228 G N -0.823 107.964 108.800 -0.020 0.000 2.422 228 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 228 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 228 G C 1.452 176.307 174.900 -0.075 0.000 1.146 228 G CA 0.487 45.566 45.100 -0.036 0.000 0.769 228 G HN 0.389 nan 8.290 nan 0.000 0.547 229 E N -0.119 119.970 120.200 -0.185 0.000 2.047 229 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 229 E C 2.786 179.444 176.600 0.096 0.000 0.987 229 E CA 0.898 57.225 56.400 -0.121 0.000 0.799 229 E CB -0.148 29.386 29.700 -0.277 0.000 0.752 229 E HN 0.282 nan 8.360 nan 0.000 0.449 230 V N 1.564 121.562 119.914 0.140 0.000 2.287 230 V HA -0.319 3.800 4.120 -0.000 0.000 0.248 230 V C 2.387 178.533 176.094 0.088 0.000 1.053 230 V CA 2.026 64.458 62.300 0.220 0.000 1.027 230 V CB -0.774 31.169 31.823 0.201 0.000 0.646 230 V HN 0.324 nan 8.190 nan 0.000 0.447 231 A N -0.384 122.462 122.820 0.043 0.000 1.902 231 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 231 A C 2.166 179.729 177.584 -0.036 0.000 1.181 231 A CA 2.159 54.194 52.037 -0.002 0.000 0.623 231 A CB -0.591 18.410 19.000 0.003 0.000 0.818 231 A HN 0.476 nan 8.150 nan 0.000 0.443 232 L N -1.722 119.496 121.223 -0.008 0.000 2.046 232 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 232 L C 2.164 179.018 176.870 -0.027 0.000 1.077 232 L CA 2.195 57.029 54.840 -0.010 0.000 0.747 232 L CB -0.725 41.350 42.059 0.026 0.000 0.896 232 L HN 0.391 nan 8.230 nan 0.000 0.432 233 F N 0.249 120.079 119.950 -0.200 0.000 2.171 233 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 233 F C 2.445 177.931 175.800 -0.523 0.000 1.090 233 F CA 1.732 59.500 58.000 -0.386 0.000 1.293 233 F CB -0.435 38.160 39.000 -0.676 0.000 1.013 233 F HN 0.252 nan 8.300 nan 0.000 0.486 234 Q N -0.146 119.314 119.800 -0.568 0.000 2.096 234 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 234 Q C 1.831 177.568 176.000 -0.438 0.000 0.982 234 Q CA 1.846 57.284 55.803 -0.609 0.000 0.850 234 Q CB -0.296 28.258 28.738 -0.307 0.000 0.901 234 Q HN 0.378 nan 8.270 nan 0.000 0.422 235 D N 0.262 120.497 120.400 -0.275 0.000 2.117 235 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 235 D C 1.612 177.800 176.300 -0.187 0.000 0.982 235 D CA 0.882 54.774 54.000 -0.180 0.000 0.828 235 D CB -0.140 40.594 40.800 -0.110 0.000 0.967 235 D HN 0.285 nan 8.370 nan 0.000 0.464 236 E N 0.316 120.373 120.200 -0.239 0.000 2.049 236 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 236 E C 2.256 178.690 176.600 -0.278 0.000 1.007 236 E CA 0.907 57.189 56.400 -0.195 0.000 0.809 236 E CB -0.113 29.500 29.700 -0.145 0.000 0.749 236 E HN 0.231 nan 8.360 nan 0.000 0.450 237 I N 0.632 120.845 120.570 -0.596 0.000 2.163 237 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 237 I C 2.443 178.399 176.117 -0.270 0.000 1.085 237 I CA 1.411 62.385 61.300 -0.544 0.000 1.347 237 I CB -0.234 37.230 38.000 -0.893 0.000 1.044 237 I HN 0.042 nan 8.210 nan 0.000 0.408 238 K N -0.483 119.776 120.400 -0.236 0.000 2.097 238 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 238 K C 2.166 178.732 176.600 -0.056 0.000 1.049 238 K CA 1.407 57.619 56.287 -0.125 0.000 0.933 238 K CB -0.269 32.166 32.500 -0.107 0.000 0.717 238 K HN 0.339 nan 8.250 nan 0.000 0.442 239 H N 0.633 119.629 119.070 -0.123 0.000 2.363 239 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 239 H C 1.919 177.208 175.328 -0.064 0.000 1.074 239 H CA 1.938 57.938 56.048 -0.080 0.000 1.354 239 H CB -0.084 29.635 29.762 -0.071 0.000 1.397 239 H HN 0.144 nan 8.280 nan 0.000 0.516 240 N N 0.111 118.757 118.700 -0.090 0.000 2.084 240 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 240 N C 2.126 177.568 175.510 -0.113 0.000 1.030 240 N CA 1.259 54.247 53.050 -0.105 0.000 0.849 240 N CB -0.108 38.363 38.487 -0.027 0.000 1.012 240 N HN 0.199 nan 8.380 nan 0.000 0.423 241 R N -0.036 120.410 120.500 -0.091 0.000 2.092 241 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 241 R C 0.743 176.993 176.300 -0.084 0.000 1.119 241 R CA 1.834 57.894 56.100 -0.066 0.000 0.970 241 R CB -0.259 30.013 30.300 -0.048 0.000 0.864 241 R HN 0.400 nan 8.270 nan 0.000 0.440 242 D N -0.238 120.093 120.400 -0.114 0.000 2.277 242 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 242 D C 1.467 177.678 176.300 -0.148 0.000 0.962 242 D CA 0.692 54.624 54.000 -0.113 0.000 0.865 242 D CB 0.234 40.975 40.800 -0.098 0.000 0.939 242 D HN 0.158 nan 8.370 nan 0.000 0.510 243 E N 0.486 120.552 120.200 -0.223 0.000 2.340 243 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 243 E C 0.856 177.385 176.600 -0.119 0.000 0.996 243 E CA 0.320 56.591 56.400 -0.215 0.000 0.869 243 E CB 0.250 29.733 29.700 -0.362 0.000 0.835 243 E HN 0.424 nan 8.360 nan 0.000 0.493 244 K N 0.000 120.343 120.400 -0.095 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 244 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543