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_B 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 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.423 174.900 -0.795 0.000 0.946 2 G CA 0.000 44.811 45.100 -0.482 0.000 0.502 6 E N 0.291 120.418 120.200 -0.122 0.000 2.388 6 E HA 0.356 4.705 4.350 -0.002 0.000 0.280 6 E C -1.581 174.926 176.600 -0.156 0.000 1.019 6 E CA -0.588 55.728 56.400 -0.140 0.000 0.806 6 E CB 2.171 31.833 29.700 -0.064 0.000 1.246 6 E HN 0.234 nan 8.360 nan 0.000 0.443 7 H N 2.850 121.706 119.070 -0.356 0.000 2.934 7 H HA 0.379 4.934 4.556 -0.002 0.000 0.340 7 H C -1.812 173.257 175.328 -0.432 0.000 1.008 7 H CA -0.763 55.100 56.048 -0.309 0.000 1.317 7 H CB 0.832 30.488 29.762 -0.175 0.000 1.670 7 H HN 0.427 nan 8.280 nan 0.000 0.516 8 W N 3.512 124.783 121.300 -0.049 0.000 2.761 8 W HA 0.241 4.900 4.660 -0.001 0.000 0.340 8 W C -0.758 175.603 176.519 -0.264 0.000 1.072 8 W CA -0.567 56.676 57.345 -0.171 0.000 1.215 8 W CB 1.753 31.229 29.460 0.028 0.000 1.420 8 W HN 0.525 nan 8.180 nan 0.000 0.519 9 D N 1.830 122.045 120.400 -0.308 0.000 2.440 9 D HA 0.262 4.901 4.640 -0.002 0.000 0.239 9 D C -0.564 175.530 176.300 -0.343 0.000 1.084 9 D CA -0.524 53.148 54.000 -0.546 0.000 0.843 9 D CB 0.708 41.144 40.800 -0.607 0.000 1.097 9 D HN 0.201 nan 8.370 nan 0.000 0.531 10 F N 1.396 121.325 119.950 -0.035 0.000 2.641 10 F HA 0.060 4.586 4.527 -0.002 0.000 0.302 10 F C 2.248 178.088 175.800 0.067 0.000 1.098 10 F CA -0.177 57.859 58.000 0.061 0.000 1.318 10 F CB 0.272 39.332 39.000 0.100 0.000 1.035 10 F HN 0.315 nan 8.300 nan 0.000 0.551 11 S N -1.529 114.271 115.700 0.166 0.000 2.607 11 S HA 0.012 4.481 4.470 -0.002 0.000 0.224 11 S C 0.808 175.474 174.600 0.111 0.000 0.969 11 S CA 0.275 58.576 58.200 0.169 0.000 0.927 11 S CB -0.998 62.325 63.200 0.204 0.000 0.772 11 S HN 0.241 nan 8.310 nan 0.000 0.533 12 T N -0.368 114.231 114.554 0.075 0.000 2.885 12 T HA 0.695 5.044 4.350 -0.002 0.000 0.285 12 T C -2.999 171.742 174.700 0.067 0.000 1.019 12 T CA -2.136 59.998 62.100 0.057 0.000 1.010 12 T CB 1.205 70.088 68.868 0.025 0.000 1.022 12 T HN -0.091 nan 8.240 nan 0.000 0.466 16 T N -0.573 113.995 114.554 0.023 0.000 2.856 16 T HA 0.681 5.030 4.350 -0.002 0.000 0.283 16 T C -0.195 174.316 174.700 -0.315 0.000 1.008 16 T CA -0.559 61.541 62.100 0.001 0.000 0.997 16 T CB 1.642 70.459 68.868 -0.084 0.000 0.992 16 T HN 0.846 nan 8.240 nan 0.000 0.454 17 Q N 1.578 120.925 119.800 -0.756 0.000 2.304 17 Q HA 0.289 4.628 4.340 -0.002 0.000 0.260 17 Q C -0.410 175.163 176.000 -0.712 0.000 0.965 17 Q CA -0.270 54.771 55.803 -1.271 0.000 0.898 17 Q CB 0.532 28.407 28.738 -1.439 0.000 1.196 17 Q HN 0.620 nan 8.270 nan 0.000 0.402 18 E N 1.640 121.389 120.200 -0.751 0.000 2.334 18 E HA 0.231 4.580 4.350 -0.002 0.000 0.256 18 E C -0.719 175.687 176.600 -0.323 0.000 0.958 18 E CA -0.672 55.399 56.400 -0.549 0.000 0.821 18 E CB 1.231 30.465 29.700 -0.778 0.000 1.269 18 E HN 0.644 nan 8.360 nan 0.000 0.413 19 T N -0.255 114.238 114.554 -0.102 0.000 2.930 19 T HA 0.051 4.400 4.350 -0.002 0.000 0.306 19 T C 1.058 175.800 174.700 0.070 0.000 1.045 19 T CA 0.385 62.471 62.100 -0.023 0.000 1.134 19 T CB 0.218 69.083 68.868 -0.005 0.000 0.961 19 T HN 0.513 nan 8.240 nan 0.000 0.545 20 T N 0.233 114.740 114.554 -0.078 0.000 3.148 20 T HA 0.029 4.378 4.350 -0.002 0.000 0.253 20 T C 1.468 175.999 174.700 -0.283 0.000 1.134 20 T CA 0.681 62.672 62.100 -0.181 0.000 1.051 20 T CB -0.453 68.268 68.868 -0.245 0.000 0.959 20 T HN 0.742 nan 8.240 nan 0.000 0.525 21 T N -0.484 113.964 114.554 -0.178 0.000 3.223 21 T HA 0.631 4.980 4.350 -0.002 0.000 0.259 21 T C 0.690 175.326 174.700 -0.107 0.000 1.015 21 T CA -0.328 61.657 62.100 -0.192 0.000 0.908 21 T CB -0.383 68.402 68.868 -0.138 0.000 1.054 21 T HN 0.469 nan 8.240 nan 0.000 0.567 22 A N 1.045 123.838 122.820 -0.045 0.000 2.524 22 A HA 0.298 4.617 4.320 -0.002 0.000 0.250 22 A C 1.032 178.637 177.584 0.035 0.000 1.078 22 A CA -0.267 51.811 52.037 0.068 0.000 0.761 22 A CB 0.061 19.172 19.000 0.185 0.000 1.012 22 A HN 0.602 nan 8.150 nan 0.000 0.500 23 E N 0.685 120.906 120.200 0.034 0.000 2.389 23 E HA 0.042 4.391 4.350 -0.002 0.000 0.199 23 E C -0.417 176.180 176.600 -0.005 0.000 0.978 23 E CA 0.349 56.763 56.400 0.024 0.000 0.912 23 E CB 0.215 29.791 29.700 -0.208 0.000 0.907 23 E HN 0.918 nan 8.360 nan 0.000 0.494 24 H N -0.396 118.788 119.070 0.191 0.000 2.469 24 H HA 0.338 4.893 4.556 -0.002 0.000 0.342 24 H C -0.466 174.883 175.328 0.034 0.000 1.115 24 H CA -0.765 55.321 56.048 0.062 0.000 1.204 24 H CB 1.771 31.560 29.762 0.044 0.000 1.492 24 H HN -0.060 nan 8.280 nan 0.000 0.499 25 I N 3.105 123.685 120.570 0.017 0.000 2.496 25 I HA 0.033 4.202 4.170 -0.002 0.000 0.285 25 I C -0.045 176.142 176.117 0.116 0.000 1.080 25 I CA 0.361 61.643 61.300 -0.030 0.000 1.404 25 I CB 0.450 38.351 38.000 -0.165 0.000 1.403 25 I HN 0.484 nan 8.210 nan 0.000 0.539 26 Q N 7.770 127.685 119.800 0.192 0.000 2.365 26 Q HA 0.432 4.771 4.340 -0.002 0.000 0.269 26 Q C -2.397 173.685 176.000 0.136 0.000 1.061 26 Q CA -2.031 53.781 55.803 0.015 0.000 0.816 26 Q CB 2.156 30.692 28.738 -0.338 0.000 1.325 26 Q HN 0.337 nan 8.270 nan 0.000 0.446 27 P HA -0.128 nan 4.420 nan 0.000 0.267 27 P C -0.536 176.977 177.300 0.355 0.000 1.200 27 P CA 0.650 63.865 63.100 0.191 0.000 0.772 27 P CB 0.370 32.136 31.700 0.111 0.000 0.855 28 N N -1.070 117.853 118.700 0.371 0.000 2.800 28 N HA -0.199 4.541 4.740 -0.002 0.000 0.250 28 N C -0.512 175.356 175.510 0.597 0.000 1.078 28 N CA 0.546 53.851 53.050 0.424 0.000 0.804 28 N CB -1.034 37.669 38.487 0.359 0.000 1.135 28 N HN 0.615 nan 8.380 nan 0.000 0.565 29 H N -1.278 118.021 119.070 0.382 0.000 2.533 29 H HA 0.504 5.059 4.556 -0.002 0.000 0.343 29 H C -0.619 174.923 175.328 0.357 0.000 1.160 29 H CA -0.159 56.103 56.048 0.357 0.000 1.218 29 H CB 0.553 30.409 29.762 0.156 0.000 1.566 29 H HN 0.247 nan 8.280 nan 0.000 0.522 30 W N 3.969 125.440 121.300 0.285 0.000 2.417 30 W HA 0.379 5.038 4.660 -0.001 0.000 0.315 30 W C -1.795 174.780 176.519 0.092 0.000 1.045 30 W CA -1.372 56.134 57.345 0.268 0.000 1.221 30 W CB 0.305 30.026 29.460 0.436 0.000 1.309 30 W HN 0.448 nan 8.180 nan 0.000 0.453 31 Y N 5.762 126.271 120.300 0.350 0.000 2.334 31 Y HA 0.259 4.808 4.550 -0.001 0.000 0.336 31 Y C -0.193 175.679 175.900 -0.047 0.000 0.960 31 Y CA -0.830 57.316 58.100 0.076 0.000 1.164 31 Y CB 1.028 39.640 38.460 0.254 0.000 1.155 31 Y HN 0.402 nan 8.280 nan 0.000 0.478 32 H N 2.754 121.642 119.070 -0.303 0.000 2.504 32 H HA 0.688 5.243 4.556 -0.001 0.000 0.322 32 H C -1.280 174.024 175.328 -0.039 0.000 1.055 32 H CA -1.028 54.904 56.048 -0.194 0.000 1.231 32 H CB 0.556 30.038 29.762 -0.468 0.000 1.417 32 H HN 0.794 nan 8.280 nan 0.000 0.472 33 C N 3.930 123.075 119.300 -0.259 0.000 2.889 33 C HA 0.352 4.811 4.460 -0.002 0.000 0.307 33 C C -0.530 174.367 174.990 -0.155 0.000 1.251 33 C CA -1.081 57.864 59.018 -0.121 0.000 1.593 33 C CB 2.012 29.806 27.740 0.090 0.000 2.104 33 C HN 0.737 nan 8.230 nan 0.000 0.476 34 E N 1.122 121.291 120.200 -0.052 0.000 2.180 34 E HA 0.107 4.457 4.350 -0.002 0.000 0.283 34 E C 0.752 177.376 176.600 0.040 0.000 1.061 34 E CA -0.013 56.383 56.400 -0.005 0.000 0.861 34 E CB 0.861 30.593 29.700 0.052 0.000 1.056 34 E HN 0.577 nan 8.360 nan 0.000 0.407 35 R N 3.221 123.731 120.500 0.017 0.000 2.092 35 R HA -0.062 4.277 4.340 -0.002 0.000 0.231 35 R C 1.589 177.902 176.300 0.021 0.000 1.119 35 R CA 0.992 57.101 56.100 0.015 0.000 0.970 35 R CB 0.143 30.448 30.300 0.008 0.000 0.864 35 R HN 0.437 nan 8.270 nan 0.000 0.440 36 L N -0.330 120.913 121.223 0.033 0.000 2.591 36 L HA 0.083 4.422 4.340 -0.002 0.000 0.228 36 L C 0.514 177.406 176.870 0.037 0.000 1.133 36 L CA -0.279 54.574 54.840 0.022 0.000 0.880 36 L CB -0.351 41.712 42.059 0.007 0.000 1.033 36 L HN 0.234 nan 8.230 nan 0.000 0.450 37 H N 1.602 120.671 119.070 -0.002 0.000 2.848 37 H HA 0.042 4.598 4.556 -0.002 0.000 0.341 37 H C -1.478 173.848 175.328 -0.003 0.000 1.060 37 H CA -1.011 55.048 56.048 0.018 0.000 1.444 37 H CB 1.148 30.959 29.762 0.081 0.000 1.446 37 H HN -0.162 nan 8.280 nan 0.000 0.583 38 P HA -0.138 nan 4.420 nan 0.000 0.219 38 P C 0.409 177.750 177.300 0.067 0.000 1.146 38 P CA 1.192 64.252 63.100 -0.066 0.000 0.808 38 P CB 0.351 31.968 31.700 -0.139 0.000 0.779 39 D N -1.590 119.001 120.400 0.318 0.000 2.349 39 D HA 0.033 4.672 4.640 -0.002 0.000 0.215 39 D C 1.751 177.990 176.300 -0.101 0.000 1.016 39 D CA 0.104 54.238 54.000 0.224 0.000 0.870 39 D CB -0.365 40.692 40.800 0.430 0.000 0.917 39 D HN 0.192 nan 8.370 nan 0.000 0.524 40 I N 0.810 121.243 120.570 -0.229 0.000 2.226 40 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 40 I C 2.442 178.392 176.117 -0.278 0.000 1.100 40 I CA 0.976 61.933 61.300 -0.571 0.000 1.374 40 I CB 0.190 37.969 38.000 -0.367 0.000 1.057 40 I HN -0.135 nan 8.210 nan 0.000 0.413 41 R N 0.622 121.034 120.500 -0.148 0.000 2.083 41 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 41 R C 2.242 178.473 176.300 -0.116 0.000 1.137 41 R CA 1.821 57.850 56.100 -0.117 0.000 0.951 41 R CB -0.783 29.468 30.300 -0.081 0.000 0.851 41 R HN 0.478 nan 8.270 nan 0.000 0.434 42 G N 0.083 108.835 108.800 -0.079 0.000 2.440 42 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.218 42 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.218 42 G C 1.144 176.016 174.900 -0.047 0.000 1.154 42 G CA 0.728 45.798 45.100 -0.050 0.000 0.767 42 G HN 0.609 nan 8.290 nan 0.000 0.552 43 W N 1.217 122.357 121.300 -0.266 0.000 2.358 43 W HA 0.047 4.706 4.660 -0.002 0.000 0.303 43 W C 2.327 178.680 176.519 -0.277 0.000 1.208 43 W CA 1.155 58.341 57.345 -0.266 0.000 1.274 43 W CB -0.359 28.858 29.460 -0.405 0.000 1.138 43 W HN 0.129 nan 8.180 nan 0.000 0.515 44 L N 0.309 121.322 121.223 -0.350 0.000 2.017 44 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 44 L C 2.467 179.053 176.870 -0.472 0.000 1.073 44 L CA 1.925 56.448 54.840 -0.528 0.000 0.745 44 L CB -0.903 40.956 42.059 -0.334 0.000 0.894 44 L HN 0.014 nan 8.230 nan 0.000 0.432 45 E N -0.220 119.791 120.200 -0.316 0.000 2.072 45 E HA -0.203 4.146 4.350 -0.002 0.000 0.191 45 E C 1.732 178.150 176.600 -0.303 0.000 0.985 45 E CA 1.036 57.282 56.400 -0.257 0.000 0.801 45 E CB -0.032 29.569 29.700 -0.164 0.000 0.750 45 E HN 0.428 nan 8.360 nan 0.000 0.452 46 D N 0.684 120.899 120.400 -0.309 0.000 2.218 46 D HA -0.098 4.541 4.640 -0.002 0.000 0.204 46 D C 1.107 177.087 176.300 -0.532 0.000 0.976 46 D CA 0.755 54.553 54.000 -0.336 0.000 0.853 46 D CB -0.174 40.507 40.800 -0.200 0.000 0.939 46 D HN 0.067 nan 8.370 nan 0.000 0.481 47 N N 0.025 118.397 118.700 -0.546 0.000 2.313 47 N HA -0.024 4.715 4.740 -0.002 0.000 0.207 47 N C -0.443 174.913 175.510 -0.257 0.000 1.141 47 N CA 0.096 52.868 53.050 -0.463 0.000 0.830 47 N CB 0.098 38.219 38.487 -0.609 0.000 1.008 47 N HN 0.342 nan 8.380 nan 0.000 0.481 48 H N -2.832 116.164 119.070 -0.123 0.000 3.109 48 H HA -0.127 4.428 4.556 -0.002 0.000 0.245 48 H C -0.199 175.081 175.328 -0.080 0.000 1.187 48 H CA 0.189 56.216 56.048 -0.035 0.000 1.136 48 H CB -1.866 27.937 29.762 0.068 0.000 1.243 48 H HN -0.058 nan 8.280 nan 0.000 0.328 49 V N 1.720 121.408 119.914 -0.377 0.000 2.521 49 V HA 0.120 4.239 4.120 -0.002 0.000 0.286 49 V C -1.531 174.409 176.094 -0.256 0.000 1.034 49 V CA -1.136 60.793 62.300 -0.619 0.000 1.045 49 V CB 0.604 31.927 31.823 -0.832 0.000 0.974 49 V HN 0.025 nan 8.190 nan 0.000 0.480 50 P HA 0.087 nan 4.420 nan 0.000 0.265 50 P C 0.787 178.030 177.300 -0.095 0.000 1.193 50 P CA -0.069 62.988 63.100 -0.072 0.000 0.765 50 P CB 0.504 32.187 31.700 -0.028 0.000 0.823 51 R N 3.820 124.278 120.500 -0.071 0.000 2.117 51 R HA -0.238 4.101 4.340 -0.002 0.000 0.243 51 R C 1.779 178.047 176.300 -0.054 0.000 1.143 51 R CA 2.200 58.260 56.100 -0.067 0.000 0.968 51 R CB -0.768 29.503 30.300 -0.048 0.000 0.863 51 R HN 0.546 nan 8.270 nan 0.000 0.444 52 A N -0.433 122.361 122.820 -0.042 0.000 1.968 52 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 52 A C 2.227 179.791 177.584 -0.033 0.000 1.169 52 A CA 1.807 53.825 52.037 -0.031 0.000 0.638 52 A CB -0.869 18.114 19.000 -0.028 0.000 0.812 52 A HN 0.600 nan 8.150 nan 0.000 0.446 53 T N -1.607 112.916 114.554 -0.052 0.000 2.857 53 T HA -0.085 4.264 4.350 -0.002 0.000 0.266 53 T C 1.728 176.394 174.700 -0.055 0.000 1.048 53 T CA 1.698 63.765 62.100 -0.055 0.000 1.139 53 T CB -0.546 68.281 68.868 -0.068 0.000 0.874 53 T HN 0.083 nan 8.240 nan 0.000 0.455 54 V N 2.274 122.134 119.914 -0.090 0.000 2.332 54 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 54 V C 2.624 178.687 176.094 -0.052 0.000 1.055 54 V CA 2.216 64.460 62.300 -0.093 0.000 1.038 54 V CB -0.781 30.969 31.823 -0.122 0.000 0.651 54 V HN 0.490 nan 8.190 nan 0.000 0.450 55 D N -1.152 119.230 120.400 -0.030 0.000 2.123 55 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 55 D C 2.109 178.421 176.300 0.019 0.000 0.992 55 D CA 1.472 55.467 54.000 -0.008 0.000 0.833 55 D CB -0.361 40.441 40.800 0.003 0.000 0.954 55 D HN 0.552 nan 8.370 nan 0.000 0.455 56 H N -0.219 118.805 119.070 -0.077 0.000 2.395 56 H HA -0.032 4.523 4.556 -0.002 0.000 0.299 56 H C 2.163 177.444 175.328 -0.079 0.000 1.070 56 H CA 0.507 56.501 56.048 -0.089 0.000 1.356 56 H CB 0.042 29.713 29.762 -0.151 0.000 1.401 56 H HN 0.044 nan 8.280 nan 0.000 0.524 57 L N 0.966 122.167 121.223 -0.036 0.000 2.083 57 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 57 L C 1.805 178.633 176.870 -0.069 0.000 1.083 57 L CA 1.421 56.227 54.840 -0.055 0.000 0.752 57 L CB -0.234 41.805 42.059 -0.032 0.000 0.899 57 L HN 0.232 nan 8.230 nan 0.000 0.433 58 L N -0.718 120.465 121.223 -0.066 0.000 2.667 58 L HA 0.351 4.690 4.340 -0.002 0.000 0.232 58 L C 1.066 177.899 176.870 -0.061 0.000 1.138 58 L CA -0.233 54.574 54.840 -0.055 0.000 0.921 58 L CB -0.629 41.402 42.059 -0.047 0.000 1.180 58 L HN 0.149 nan 8.230 nan 0.000 0.487 59 A N 0.587 123.351 122.820 -0.092 0.000 2.547 59 A HA -0.116 4.203 4.320 -0.002 0.000 0.233 59 A C 1.178 178.724 177.584 -0.065 0.000 1.067 59 A CA 0.307 52.294 52.037 -0.084 0.000 0.763 59 A CB 0.241 19.155 19.000 -0.144 0.000 1.007 59 A HN 0.296 nan 8.150 nan 0.000 0.506 60 D N 0.254 120.632 120.400 -0.037 0.000 2.084 60 D HA -0.082 4.557 4.640 -0.002 0.000 0.194 60 D C 0.301 176.588 176.300 -0.021 0.000 0.990 60 D CA 1.458 55.445 54.000 -0.022 0.000 0.826 60 D CB 0.122 40.918 40.800 -0.007 0.000 0.971 60 D HN 0.595 nan 8.370 nan 0.000 0.453 61 E N -0.215 119.975 120.200 -0.016 0.000 2.231 61 E HA 0.472 4.821 4.350 -0.002 0.000 0.277 61 E C -0.209 176.379 176.600 -0.021 0.000 0.999 61 E CA -0.411 55.993 56.400 0.008 0.000 0.827 61 E CB 1.793 31.516 29.700 0.038 0.000 1.101 61 E HN 0.249 nan 8.360 nan 0.000 0.393 62 S N 1.483 117.191 115.700 0.014 0.000 2.615 62 S HA 0.750 5.219 4.470 -0.002 0.000 0.269 62 S C -0.722 173.948 174.600 0.117 0.000 1.161 62 S CA -1.212 56.994 58.200 0.011 0.000 0.817 62 S CB 2.216 65.383 63.200 -0.055 0.000 1.131 62 S HN 0.576 nan 8.310 nan 0.000 0.467 63 R N -0.936 119.660 120.500 0.161 0.000 2.795 63 R HA 0.747 5.086 4.340 -0.002 0.000 0.275 63 R C -3.472 172.959 176.300 0.217 0.000 0.981 63 R CA -2.194 54.053 56.100 0.244 0.000 0.917 63 R CB 0.771 31.231 30.300 0.267 0.000 1.202 63 R HN 0.327 nan 8.270 nan 0.000 0.469 64 P HA 0.025 nan 4.420 nan 0.000 0.264 64 P C -1.050 176.386 177.300 0.228 0.000 1.183 64 P CA 0.389 63.611 63.100 0.202 0.000 0.763 64 P CB 0.832 32.646 31.700 0.190 0.000 0.807 65 S N 1.750 117.594 115.700 0.241 0.000 2.611 65 S HA 0.612 5.081 4.470 -0.002 0.000 0.270 65 S C -1.712 173.024 174.600 0.227 0.000 1.131 65 S CA -0.918 57.402 58.200 0.200 0.000 0.826 65 S CB 0.711 64.030 63.200 0.198 0.000 1.095 65 S HN 0.269 nan 8.310 nan 0.000 0.461 66 F N 2.052 121.946 119.950 -0.093 0.000 2.507 66 F HA 0.645 5.171 4.527 -0.001 0.000 0.325 66 F C -0.689 174.958 175.800 -0.254 0.000 1.116 66 F CA -0.322 57.643 58.000 -0.058 0.000 0.930 66 F CB 1.388 40.336 39.000 -0.086 0.000 1.146 66 F HN 0.767 nan 8.300 nan 0.000 0.447 67 H N 6.478 125.115 119.070 -0.722 0.000 2.860 67 H HA 0.284 4.839 4.556 -0.002 0.000 0.312 67 H C -2.631 172.271 175.328 -0.709 0.000 0.995 67 H CA -1.730 54.004 56.048 -0.522 0.000 1.311 67 H CB 1.456 31.108 29.762 -0.183 0.000 1.478 67 H HN 0.392 nan 8.280 nan 0.000 0.508 68 P HA 0.141 nan 4.420 nan 0.000 0.276 68 P C -0.046 177.253 177.300 -0.002 0.000 1.235 68 P CA -0.042 62.964 63.100 -0.157 0.000 0.772 68 P CB 1.570 33.299 31.700 0.049 0.000 0.871 69 L N 1.313 122.580 121.223 0.073 0.000 2.670 69 L HA 0.479 4.819 4.340 -0.002 0.000 0.251 69 L C 0.538 177.451 176.870 0.072 0.000 1.548 69 L CA -1.097 53.784 54.840 0.069 0.000 1.643 69 L CB 0.183 42.294 42.059 0.087 0.000 2.174 69 L HN 0.165 nan 8.230 nan 0.000 0.585 70 D N 0.617 121.054 120.400 0.061 0.000 2.414 70 D HA 0.104 4.743 4.640 -0.002 0.000 0.242 70 D C -0.081 176.232 176.300 0.022 0.000 1.129 70 D CA 0.390 54.410 54.000 0.035 0.000 0.885 70 D CB 0.638 41.450 40.800 0.021 0.000 1.198 70 D HN 0.438 nan 8.370 nan 0.000 0.437 71 D N 1.446 121.857 120.400 0.017 0.000 3.955 71 D HA -0.225 4.414 4.640 -0.002 0.000 0.142 71 D C 0.268 176.600 176.300 0.053 0.000 0.877 71 D CA 0.760 54.764 54.000 0.008 0.000 1.100 71 D CB -0.472 40.300 40.800 -0.048 0.000 0.533 71 D HN 0.490 nan 8.370 nan 0.000 0.546 72 D N 1.543 121.964 120.400 0.034 0.000 2.339 72 D HA 0.059 4.698 4.640 -0.002 0.000 0.217 72 D C 0.214 176.627 176.300 0.189 0.000 1.050 72 D CA 0.130 54.208 54.000 0.130 0.000 0.856 72 D CB -0.116 40.746 40.800 0.104 0.000 0.922 72 D HN 0.169 nan 8.370 nan 0.000 0.518 73 N N 1.172 119.911 118.700 0.065 0.000 2.503 73 N HA 0.329 5.068 4.740 -0.002 0.000 0.267 73 N C 0.028 175.681 175.510 0.238 0.000 1.214 73 N CA 0.022 53.091 53.050 0.033 0.000 0.959 73 N CB 0.753 39.249 38.487 0.015 0.000 1.142 73 N HN 0.022 nan 8.380 nan 0.000 0.455 77 I N 5.637 126.391 120.570 0.307 0.000 2.433 77 I HA 0.645 4.814 4.170 -0.002 0.000 0.292 77 I C -0.729 175.494 176.117 0.177 0.000 1.001 77 I CA -0.523 60.906 61.300 0.216 0.000 1.119 77 I CB 1.701 39.819 38.000 0.196 0.000 1.289 77 I HN 0.489 nan 8.210 nan 0.000 0.438 78 L N 5.571 126.869 121.223 0.126 0.000 2.376 78 L HA 0.649 4.988 4.340 -0.002 0.000 0.258 78 L C -0.524 176.362 176.870 0.027 0.000 1.013 78 L CA -0.977 53.919 54.840 0.093 0.000 0.822 78 L CB 2.141 44.262 42.059 0.103 0.000 1.388 78 L HN 0.450 nan 8.230 nan 0.000 0.413 79 R N 0.213 120.715 120.500 0.003 0.000 2.711 79 R HA 0.791 5.130 4.340 -0.002 0.000 0.284 79 R C -0.519 175.775 176.300 -0.010 0.000 0.968 79 R CA -0.713 55.345 56.100 -0.069 0.000 0.924 79 R CB 2.171 32.370 30.300 -0.168 0.000 1.162 79 R HN 0.849 nan 8.270 nan 0.000 0.465 80 G N 1.347 110.131 108.800 -0.027 0.000 2.642 80 G HA2 0.408 4.367 3.960 -0.002 0.000 0.293 80 G HA3 0.408 4.367 3.960 -0.002 0.000 0.293 80 G C -0.454 174.432 174.900 -0.023 0.000 1.341 80 G CA -0.680 44.419 45.100 -0.001 0.000 0.916 80 G HN 0.284 nan 8.290 nan 0.000 0.474 81 I N 1.734 122.290 120.570 -0.025 0.000 2.710 81 I HA 0.020 4.189 4.170 -0.002 0.000 0.286 81 I C 0.681 176.754 176.117 -0.073 0.000 1.181 81 I CA -0.272 60.976 61.300 -0.086 0.000 1.430 81 I CB 0.628 38.570 38.000 -0.096 0.000 1.367 81 I HN 0.444 nan 8.210 nan 0.000 0.577 85 E N 0.189 120.395 120.200 0.010 0.000 2.153 85 E HA -0.079 4.270 4.350 -0.002 0.000 0.194 85 E C 0.128 176.734 176.600 0.010 0.000 0.988 85 E CA 1.377 57.783 56.400 0.011 0.000 0.811 85 E CB 0.018 29.724 29.700 0.011 0.000 0.746 85 E HN 0.331 nan 8.360 nan 0.000 0.466 86 N N 0.407 119.113 118.700 0.009 0.000 2.230 86 N HA 0.219 4.958 4.740 -0.002 0.000 0.202 86 N C -0.400 175.115 175.510 0.009 0.000 1.119 86 N CA 0.526 53.582 53.050 0.009 0.000 0.851 86 N CB 1.232 39.724 38.487 0.009 0.000 0.990 86 N HN 0.242 nan 8.380 nan 0.000 0.497 87 A N -0.015 122.809 122.820 0.006 0.000 2.282 87 A HA 0.724 5.043 4.320 -0.002 0.000 0.324 87 A C 0.025 177.609 177.584 -0.001 0.000 1.119 87 A CA -0.370 51.668 52.037 0.002 0.000 0.880 87 A CB 0.939 19.937 19.000 -0.003 0.000 1.294 87 A HN 0.039 nan 8.150 nan 0.000 0.493 88 S N 1.225 116.922 115.700 -0.004 0.000 2.525 88 S HA 0.461 4.930 4.470 -0.002 0.000 0.290 88 S C -1.795 172.764 174.600 -0.068 0.000 1.152 88 S CA -1.082 57.110 58.200 -0.013 0.000 1.072 88 S CB 1.363 64.570 63.200 0.012 0.000 1.027 88 S HN 0.586 nan 8.310 nan 0.000 0.500 89 P HA -0.200 nan 4.420 nan 0.000 0.217 89 P C 1.244 178.313 177.300 -0.384 0.000 1.148 89 P CA 1.150 64.061 63.100 -0.315 0.000 0.828 89 P CB 0.063 31.446 31.700 -0.529 0.000 0.783 90 E N 1.235 121.259 120.200 -0.293 0.000 2.418 90 E HA -0.118 4.231 4.350 -0.002 0.000 0.197 90 E C 0.106 176.712 176.600 0.010 0.000 1.026 90 E CA 0.516 56.846 56.400 -0.116 0.000 0.862 90 E CB -0.912 28.815 29.700 0.046 0.000 0.799 90 E HN 0.395 nan 8.360 nan 0.000 0.518 94 S N 1.435 117.065 115.700 -0.116 0.000 2.457 94 S HA 0.838 5.307 4.470 -0.002 0.000 0.289 94 S C -0.547 174.050 174.600 -0.006 0.000 1.163 94 S CA -0.386 57.756 58.200 -0.096 0.000 1.078 94 S CB 0.337 63.468 63.200 -0.115 0.000 0.987 94 S HN 0.566 nan 8.310 nan 0.000 0.482 95 I N 5.641 126.233 120.570 0.037 0.000 2.355 95 I HA 0.453 4.622 4.170 -0.002 0.000 0.288 95 I C 0.113 176.304 176.117 0.124 0.000 0.999 95 I CA -0.450 60.912 61.300 0.104 0.000 1.163 95 I CB 1.301 39.385 38.000 0.139 0.000 1.316 95 I HN 0.480 nan 8.210 nan 0.000 0.454 96 R N 7.418 127.997 120.500 0.131 0.000 2.343 96 R HA 0.709 5.048 4.340 -0.002 0.000 0.320 96 R C -1.050 175.361 176.300 0.186 0.000 0.956 96 R CA -0.695 55.487 56.100 0.136 0.000 0.836 96 R CB 1.960 32.303 30.300 0.073 0.000 1.151 96 R HN 0.529 nan 8.270 nan 0.000 0.450 97 I N 3.802 124.507 120.570 0.225 0.000 2.465 97 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 97 I C -0.961 175.300 176.117 0.239 0.000 1.014 97 I CA -1.173 60.286 61.300 0.264 0.000 1.093 97 I CB 2.071 40.251 38.000 0.298 0.000 1.267 97 I HN 0.303 nan 8.210 nan 0.000 0.431 98 L N 7.100 128.446 121.223 0.205 0.000 2.333 98 L HA 0.439 4.778 4.340 -0.002 0.000 0.280 98 L C -1.303 175.643 176.870 0.127 0.000 1.004 98 L CA -0.436 54.483 54.840 0.131 0.000 0.820 98 L CB 1.236 43.343 42.059 0.080 0.000 1.247 98 L HN 0.409 nan 8.230 nan 0.000 0.416 99 Y N 6.163 126.279 120.300 -0.307 0.000 2.454 99 Y HA 0.512 5.061 4.550 -0.001 0.000 0.345 99 Y C -1.646 174.186 175.900 -0.113 0.000 0.970 99 Y CA -1.019 56.853 58.100 -0.380 0.000 1.204 99 Y CB 0.689 38.464 38.460 -1.142 0.000 1.122 99 Y HN 0.550 nan 8.280 nan 0.000 0.514 100 F N 6.033 125.754 119.950 -0.381 0.000 2.562 100 F HA 0.314 4.840 4.527 -0.002 0.000 0.319 100 F C -0.441 175.173 175.800 -0.310 0.000 1.154 100 F CA -0.886 56.928 58.000 -0.310 0.000 0.931 100 F CB 1.183 40.086 39.000 -0.162 0.000 1.198 100 F HN 0.488 nan 8.300 nan 0.000 0.444 101 Q N 4.331 123.605 119.800 -0.877 0.000 2.435 101 Q HA -0.213 4.126 4.340 -0.002 0.000 0.312 101 Q C 1.129 176.912 176.000 -0.362 0.000 1.333 101 Q CA 1.446 56.871 55.803 -0.629 0.000 0.883 101 Q CB -1.851 26.498 28.738 -0.648 0.000 1.170 101 Q HN 1.550 nan 8.270 nan 0.000 0.443 102 G N -2.432 106.065 108.800 -0.506 0.000 2.184 102 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.264 102 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.264 102 G C 0.243 175.172 174.900 0.048 0.000 0.975 102 G CA 0.433 45.392 45.100 -0.236 0.000 0.642 102 G HN 1.245 nan 8.290 nan 0.000 0.536 103 A N -0.174 122.669 122.820 0.037 0.000 2.337 103 A HA 0.841 5.160 4.320 -0.002 0.000 0.331 103 A C -0.107 177.744 177.584 0.444 0.000 1.137 103 A CA -0.600 51.649 52.037 0.354 0.000 0.807 103 A CB 1.301 20.596 19.000 0.491 0.000 1.250 103 A HN 0.698 nan 8.150 nan 0.000 0.468 104 L N 2.247 123.795 121.223 0.542 0.000 2.282 104 L HA 0.498 4.837 4.340 -0.002 0.000 0.288 104 L C -1.184 176.099 176.870 0.689 0.000 1.033 104 L CA -0.382 54.772 54.840 0.524 0.000 0.807 104 L CB 1.126 43.388 42.059 0.339 0.000 1.209 104 L HN 0.624 nan 8.230 nan 0.000 0.423 105 I N 3.297 124.206 120.570 0.565 0.000 2.411 105 I HA 0.204 4.373 4.170 -0.002 0.000 0.284 105 I C 0.021 176.438 176.117 0.500 0.000 1.012 105 I CA -0.186 61.463 61.300 0.581 0.000 1.119 105 I CB 1.841 40.098 38.000 0.429 0.000 1.261 105 I HN 0.507 nan 8.210 nan 0.000 0.448 106 S N 3.311 119.382 115.700 0.619 0.000 2.525 106 S HA 0.823 5.292 4.470 -0.002 0.000 0.290 106 S C -0.127 174.699 174.600 0.378 0.000 1.152 106 S CA -0.574 57.959 58.200 0.556 0.000 1.072 106 S CB 1.730 65.411 63.200 0.802 0.000 1.027 106 S HN 0.635 nan 8.310 nan 0.000 0.500 107 T N -0.302 114.403 114.554 0.252 0.000 2.876 107 T HA 0.827 5.176 4.350 -0.002 0.000 0.289 107 T C -0.649 174.107 174.700 0.094 0.000 1.014 107 T CA -1.070 61.094 62.100 0.108 0.000 0.986 107 T CB 1.384 70.302 68.868 0.084 0.000 1.021 107 T HN 1.049 nan 8.240 nan 0.000 0.458 108 R N 1.008 121.517 120.500 0.015 0.000 2.808 108 R HA 0.661 5.000 4.340 -0.002 0.000 0.272 108 R C 0.402 176.711 176.300 0.015 0.000 0.995 108 R CA -1.144 54.982 56.100 0.043 0.000 0.917 108 R CB 1.702 32.048 30.300 0.076 0.000 1.217 108 R HN 0.640 nan 8.270 nan 0.000 0.471 109 K N 1.131 121.543 120.400 0.021 0.000 2.172 109 K HA 0.345 4.664 4.320 -0.002 0.000 0.203 109 K C -0.089 176.522 176.600 0.018 0.000 1.040 109 K CA 0.206 56.500 56.287 0.012 0.000 0.974 109 K CB 0.413 32.914 32.500 0.002 0.000 0.857 109 K HN 0.605 nan 8.250 nan 0.000 0.464 110 I N 1.935 122.520 120.570 0.025 0.000 2.608 110 I HA 0.356 4.525 4.170 -0.002 0.000 0.295 110 I C -2.596 173.551 176.117 0.051 0.000 1.049 110 I CA -3.140 58.177 61.300 0.029 0.000 1.063 110 I CB 2.090 40.099 38.000 0.015 0.000 1.248 110 I HN 0.030 nan 8.210 nan 0.000 0.424 111 P HA 0.057 nan 4.420 nan 0.000 0.267 111 P C -1.334 176.016 177.300 0.084 0.000 1.200 111 P CA -0.104 63.053 63.100 0.094 0.000 0.772 111 P CB 0.637 32.386 31.700 0.081 0.000 0.855 112 S N 1.998 117.765 115.700 0.111 0.000 2.449 112 S HA 0.242 4.711 4.470 -0.002 0.000 0.310 112 S C 1.155 175.798 174.600 0.072 0.000 1.096 112 S CA -0.749 57.502 58.200 0.084 0.000 1.095 112 S CB 0.446 63.708 63.200 0.103 0.000 1.007 112 S HN 0.215 nan 8.310 nan 0.000 0.474 113 R N 3.094 123.624 120.500 0.049 0.000 2.120 113 R HA -0.090 4.249 4.340 -0.002 0.000 0.234 113 R C 2.330 178.650 176.300 0.034 0.000 1.123 113 R CA 1.422 57.547 56.100 0.041 0.000 0.975 113 R CB -0.955 29.364 30.300 0.032 0.000 0.866 113 R HN 0.779 nan 8.270 nan 0.000 0.446 114 A N 1.768 124.606 122.820 0.031 0.000 1.865 114 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 114 A C 1.581 179.174 177.584 0.015 0.000 1.191 114 A CA 0.972 53.019 52.037 0.016 0.000 0.623 114 A CB -0.432 18.577 19.000 0.014 0.000 0.826 114 A HN 0.119 nan 8.150 nan 0.000 0.444 118 I N 1.599 122.156 120.570 -0.020 0.000 2.252 118 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 118 I C 2.358 178.440 176.117 -0.059 0.000 1.102 118 I CA 1.309 62.573 61.300 -0.060 0.000 1.385 118 I CB -0.147 37.794 38.000 -0.099 0.000 1.064 118 I HN 0.034 nan 8.210 nan 0.000 0.414 119 R N 0.048 120.570 120.500 0.038 0.000 2.075 119 R HA -0.154 4.185 4.340 -0.002 0.000 0.232 119 R C 2.372 178.678 176.300 0.010 0.000 1.126 119 R CA 0.981 57.119 56.100 0.063 0.000 0.963 119 R CB -0.301 30.103 30.300 0.174 0.000 0.858 119 R HN 0.360 nan 8.270 nan 0.000 0.435 120 Q N 0.375 120.182 119.800 0.011 0.000 2.050 120 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 120 Q C 2.213 178.176 176.000 -0.061 0.000 0.980 120 Q CA 1.849 57.648 55.803 -0.006 0.000 0.840 120 Q CB -0.221 28.519 28.738 0.003 0.000 0.898 120 Q HN 0.357 nan 8.270 nan 0.000 0.424 121 A N 0.774 123.543 122.820 -0.086 0.000 1.883 121 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 121 A C 2.249 179.715 177.584 -0.197 0.000 1.186 121 A CA 1.414 53.383 52.037 -0.114 0.000 0.624 121 A CB -0.827 18.112 19.000 -0.101 0.000 0.822 121 A HN 0.353 nan 8.150 nan 0.000 0.444 122 L N -0.802 120.216 121.223 -0.343 0.000 2.046 122 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 122 L C 3.050 179.642 176.870 -0.464 0.000 1.077 122 L CA 1.122 55.571 54.840 -0.652 0.000 0.747 122 L CB -0.510 40.653 42.059 -1.494 0.000 0.896 122 L HN 0.418 nan 8.230 nan 0.000 0.432 123 A N -0.273 122.438 122.820 -0.182 0.000 2.019 123 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 123 A C 1.937 179.330 177.584 -0.319 0.000 1.164 123 A CA 1.506 53.525 52.037 -0.029 0.000 0.644 123 A CB -0.370 18.680 19.000 0.084 0.000 0.805 123 A HN 0.506 nan 8.150 nan 0.000 0.449 124 E N -1.267 118.788 120.200 -0.243 0.000 2.444 124 E HA 0.161 4.510 4.350 -0.002 0.000 0.191 124 E C -0.676 175.872 176.600 -0.085 0.000 1.041 124 E CA -0.103 56.206 56.400 -0.152 0.000 0.883 124 E CB -0.135 29.537 29.700 -0.047 0.000 1.024 124 E HN 0.786 nan 8.360 nan 0.000 0.470 125 H N -0.070 119.000 119.070 -0.001 0.000 2.791 125 H HA -0.190 4.365 4.556 -0.002 0.000 0.302 125 H C 0.045 175.355 175.328 -0.030 0.000 1.198 125 H CA 1.225 57.266 56.048 -0.013 0.000 1.145 125 H CB -1.580 28.190 29.762 0.013 0.000 1.385 125 H HN 0.199 nan 8.280 nan 0.000 0.409 126 K N -1.221 119.178 120.400 -0.002 0.000 2.734 126 K HA 0.380 4.699 4.320 -0.002 0.000 0.200 126 K C 0.918 177.489 176.600 -0.048 0.000 1.120 126 K CA 0.112 56.394 56.287 -0.008 0.000 1.067 126 K CB 0.785 33.286 32.500 0.002 0.000 0.771 126 K HN 0.256 nan 8.250 nan 0.000 0.481 127 G N 1.717 110.461 108.800 -0.094 0.000 2.508 127 G HA2 0.369 4.328 3.960 -0.002 0.000 0.278 127 G HA3 0.369 4.328 3.960 -0.002 0.000 0.278 127 G C -2.182 172.691 174.900 -0.044 0.000 1.389 127 G CA -1.458 43.576 45.100 -0.110 0.000 1.050 127 G HN 0.127 nan 8.290 nan 0.000 0.522 128 P HA 0.163 nan 4.420 nan 0.000 0.269 128 P C -0.161 177.225 177.300 0.143 0.000 1.209 128 P CA -0.061 63.047 63.100 0.014 0.000 0.776 128 P CB 1.106 32.768 31.700 -0.062 0.000 0.876 129 K N 0.098 120.561 120.400 0.106 0.000 2.374 129 K HA 0.147 4.466 4.320 -0.002 0.000 0.196 129 K C 0.732 177.463 176.600 0.219 0.000 1.023 129 K CA 0.316 56.699 56.287 0.160 0.000 1.103 129 K CB 0.274 32.825 32.500 0.085 0.000 0.848 129 K HN 0.652 nan 8.250 nan 0.000 0.528 130 S N -1.494 114.265 115.700 0.099 0.000 2.615 130 S HA 0.308 4.777 4.470 -0.002 0.000 0.269 130 S C 0.692 175.038 174.600 -0.425 0.000 1.161 130 S CA -0.896 57.276 58.200 -0.046 0.000 0.817 130 S CB 0.726 63.921 63.200 -0.008 0.000 1.131 130 S HN -0.036 nan 8.310 nan 0.000 0.467 131 L N 0.922 121.867 121.223 -0.464 0.000 2.083 131 L HA -0.016 4.323 4.340 -0.002 0.000 0.209 131 L C 3.040 179.742 176.870 -0.281 0.000 1.083 131 L CA 1.723 56.272 54.840 -0.485 0.000 0.752 131 L CB -1.077 40.838 42.059 -0.240 0.000 0.899 131 L HN 0.952 nan 8.230 nan 0.000 0.433 132 A N -0.466 122.263 122.820 -0.152 0.000 1.865 132 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 132 A C 2.571 180.150 177.584 -0.009 0.000 1.191 132 A CA 2.307 54.325 52.037 -0.032 0.000 0.623 132 A CB -0.837 18.168 19.000 0.007 0.000 0.826 132 A HN 0.384 nan 8.150 nan 0.000 0.444 133 S N -0.806 114.843 115.700 -0.084 0.000 2.368 133 S HA -0.151 4.318 4.470 -0.002 0.000 0.225 133 S C 1.970 176.453 174.600 -0.194 0.000 1.030 133 S CA 1.537 59.668 58.200 -0.116 0.000 0.999 133 S CB -0.536 62.616 63.200 -0.080 0.000 0.844 133 S HN 0.572 nan 8.310 nan 0.000 0.459 134 L N 1.486 122.536 121.223 -0.287 0.000 1.989 134 L HA -0.005 4.334 4.340 -0.002 0.000 0.211 134 L C 2.179 178.843 176.870 -0.343 0.000 1.071 134 L CA 2.008 56.609 54.840 -0.399 0.000 0.749 134 L CB -1.067 40.591 42.059 -0.668 0.000 0.890 134 L HN 0.457 nan 8.230 nan 0.000 0.431 135 L N 0.038 121.114 121.223 -0.245 0.000 2.046 135 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 135 L C 2.267 179.061 176.870 -0.125 0.000 1.077 135 L CA 2.198 56.973 54.840 -0.109 0.000 0.747 135 L CB -1.168 40.926 42.059 0.059 0.000 0.896 135 L HN 0.585 nan 8.230 nan 0.000 0.432 136 N N -1.368 117.185 118.700 -0.246 0.000 2.061 136 N HA -0.271 4.468 4.740 -0.002 0.000 0.193 136 N C 1.846 177.173 175.510 -0.304 0.000 1.030 136 N CA 1.612 54.337 53.050 -0.541 0.000 0.856 136 N CB -0.047 38.070 38.487 -0.617 0.000 1.023 136 N HN 0.555 nan 8.380 nan 0.000 0.424 137 Q N 0.053 119.715 119.800 -0.231 0.000 2.119 137 Q HA -0.107 4.232 4.340 -0.002 0.000 0.201 137 Q C 2.160 178.072 176.000 -0.146 0.000 0.972 137 Q CA 0.957 56.655 55.803 -0.175 0.000 0.847 137 Q CB 0.023 28.659 28.738 -0.171 0.000 0.903 137 Q HN 0.538 nan 8.270 nan 0.000 0.433 138 I N 0.613 121.087 120.570 -0.160 0.000 2.127 138 I HA -0.316 3.854 4.170 -0.002 0.000 0.241 138 I C 2.210 178.296 176.117 -0.053 0.000 1.075 138 I CA 1.263 62.501 61.300 -0.102 0.000 1.334 138 I CB -0.262 37.680 38.000 -0.097 0.000 1.040 138 I HN 0.182 nan 8.210 nan 0.000 0.405 139 I N 0.255 120.790 120.570 -0.058 0.000 2.179 139 I HA -0.270 3.899 4.170 -0.002 0.000 0.242 139 I C 2.524 178.618 176.117 -0.039 0.000 1.088 139 I CA 1.364 62.647 61.300 -0.029 0.000 1.357 139 I CB -0.468 37.513 38.000 -0.031 0.000 1.051 139 I HN 0.230 nan 8.210 nan 0.000 0.409 140 E N 0.837 120.992 120.200 -0.075 0.000 2.204 140 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 140 E C 2.242 178.819 176.600 -0.038 0.000 0.989 140 E CA 1.233 57.598 56.400 -0.058 0.000 0.824 140 E CB -0.307 29.346 29.700 -0.078 0.000 0.756 140 E HN 0.594 nan 8.360 nan 0.000 0.477 141 G N 1.284 110.058 108.800 -0.042 0.000 2.404 141 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.215 141 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.215 141 G C 1.754 176.652 174.900 -0.004 0.000 1.174 141 G CA 0.289 45.373 45.100 -0.026 0.000 0.780 141 G HN 0.134 nan 8.290 nan 0.000 0.537 142 L N 0.577 121.801 121.223 0.002 0.000 2.012 142 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 142 L C 2.812 179.696 176.870 0.025 0.000 1.073 142 L CA 1.100 55.952 54.840 0.020 0.000 0.748 142 L CB -0.574 41.502 42.059 0.027 0.000 0.891 142 L HN 0.123 nan 8.230 nan 0.000 0.431 143 N N 0.581 119.290 118.700 0.015 0.000 2.060 143 N HA -0.185 4.554 4.740 -0.002 0.000 0.195 143 N C 1.822 177.346 175.510 0.022 0.000 1.028 143 N CA 1.793 54.853 53.050 0.016 0.000 0.861 143 N CB -0.868 37.619 38.487 -0.000 0.000 1.029 143 N HN 0.408 nan 8.380 nan 0.000 0.428 144 G N 1.533 110.340 108.800 0.012 0.000 2.442 144 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 144 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 144 G C 1.653 176.574 174.900 0.035 0.000 1.141 144 G CA 0.749 45.858 45.100 0.015 0.000 0.763 144 G HN 0.221 nan 8.290 nan 0.000 0.554 145 K N 0.329 120.754 120.400 0.041 0.000 2.103 145 K HA 0.132 4.451 4.320 -0.002 0.000 0.204 145 K C 2.435 179.095 176.600 0.100 0.000 1.052 145 K CA 0.395 56.718 56.287 0.060 0.000 0.945 145 K CB -0.492 32.033 32.500 0.043 0.000 0.722 145 K HN 0.410 nan 8.250 nan 0.000 0.443 146 I N 1.669 122.297 120.570 0.096 0.000 2.163 146 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 146 I C 1.824 178.032 176.117 0.152 0.000 1.085 146 I CA 1.339 62.726 61.300 0.144 0.000 1.347 146 I CB -0.324 37.742 38.000 0.110 0.000 1.044 146 I HN 0.091 nan 8.210 nan 0.000 0.408 147 D N 0.863 121.318 120.400 0.093 0.000 2.116 147 D HA -0.194 4.445 4.640 -0.002 0.000 0.193 147 D C 2.343 178.692 176.300 0.081 0.000 0.998 147 D CA 1.400 55.444 54.000 0.074 0.000 0.836 147 D CB -0.350 40.474 40.800 0.040 0.000 0.951 147 D HN 0.295 nan 8.370 nan 0.000 0.449 148 L N -0.290 120.984 121.223 0.086 0.000 2.012 148 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 148 L C 2.532 179.469 176.870 0.111 0.000 1.073 148 L CA 1.175 56.064 54.840 0.082 0.000 0.748 148 L CB -0.443 41.663 42.059 0.079 0.000 0.891 148 L HN 0.104 nan 8.230 nan 0.000 0.431 149 Y N 0.463 120.784 120.300 0.035 0.000 2.181 149 Y HA -0.226 4.323 4.550 -0.002 0.000 0.288 149 Y C 2.321 178.249 175.900 0.048 0.000 1.146 149 Y CA 1.362 59.484 58.100 0.037 0.000 1.164 149 Y CB -0.265 38.221 38.460 0.043 0.000 0.982 149 Y HN 0.014 nan 8.280 nan 0.000 0.515 150 L N -0.120 121.071 121.223 -0.054 0.000 2.127 150 L HA -0.241 4.098 4.340 -0.002 0.000 0.211 150 L C 1.975 178.811 176.870 -0.057 0.000 1.089 150 L CA 1.469 56.282 54.840 -0.046 0.000 0.757 150 L CB -0.601 41.552 42.059 0.156 0.000 0.899 150 L HN 0.190 nan 8.230 nan 0.000 0.434 151 D N -0.609 119.769 120.400 -0.036 0.000 2.149 151 D HA -0.156 4.483 4.640 -0.002 0.000 0.198 151 D C 2.159 178.373 176.300 -0.143 0.000 0.990 151 D CA 1.519 55.487 54.000 -0.053 0.000 0.839 151 D CB -0.164 40.626 40.800 -0.017 0.000 0.948 151 D HN 0.231 nan 8.370 nan 0.000 0.460 152 T N 0.785 115.229 114.554 -0.184 0.000 2.746 152 T HA -0.066 4.283 4.350 -0.002 0.000 0.267 152 T C 2.193 176.716 174.700 -0.296 0.000 1.039 152 T CA 0.539 62.514 62.100 -0.210 0.000 1.142 152 T CB -0.144 68.615 68.868 -0.182 0.000 0.866 152 T HN 0.167 nan 8.240 nan 0.000 0.444 153 I N 0.871 121.193 120.570 -0.413 0.000 2.226 153 I HA -0.158 4.011 4.170 -0.002 0.000 0.245 153 I C 2.757 178.549 176.117 -0.542 0.000 1.100 153 I CA 1.328 62.367 61.300 -0.435 0.000 1.374 153 I CB -0.386 37.367 38.000 -0.413 0.000 1.057 153 I HN 0.350 nan 8.210 nan 0.000 0.413 154 E N 1.363 121.207 120.200 -0.593 0.000 2.097 154 E HA -0.285 4.064 4.350 -0.002 0.000 0.196 154 E C 1.990 178.341 176.600 -0.414 0.000 1.000 154 E CA 1.598 57.627 56.400 -0.619 0.000 0.804 154 E CB -0.013 29.490 29.700 -0.328 0.000 0.740 154 E HN 0.495 nan 8.360 nan 0.000 0.454 155 E N -0.435 119.585 120.200 -0.301 0.000 2.085 155 E HA -0.170 4.180 4.350 -0.002 0.000 0.194 155 E C 2.151 178.570 176.600 -0.302 0.000 0.994 155 E CA 1.680 57.936 56.400 -0.240 0.000 0.801 155 E CB -0.091 29.509 29.700 -0.168 0.000 0.743 155 E HN 0.321 nan 8.360 nan 0.000 0.453 156 T N 1.428 115.768 114.554 -0.357 0.000 2.708 156 T HA -0.130 4.219 4.350 -0.002 0.000 0.266 156 T C 1.806 176.029 174.700 -0.796 0.000 1.037 156 T CA 0.787 62.639 62.100 -0.413 0.000 1.146 156 T CB -0.153 68.526 68.868 -0.315 0.000 0.865 156 T HN -0.020 nan 8.240 nan 0.000 0.435 157 L N 1.974 122.623 121.223 -0.957 0.000 2.083 157 L HA -0.025 4.314 4.340 -0.002 0.000 0.209 157 L C 2.196 178.524 176.870 -0.902 0.000 1.083 157 L CA 1.431 55.438 54.840 -1.388 0.000 0.752 157 L CB -1.081 40.485 42.059 -0.822 0.000 0.899 157 L HN 0.210 nan 8.230 nan 0.000 0.433 158 N N 0.024 118.412 118.700 -0.520 0.000 2.381 158 N HA -0.173 4.566 4.740 -0.002 0.000 0.182 158 N C 1.592 176.956 175.510 -0.243 0.000 1.025 158 N CA 1.010 53.883 53.050 -0.295 0.000 0.888 158 N CB -0.052 38.320 38.487 -0.192 0.000 0.965 158 N HN 0.652 nan 8.380 nan 0.000 0.438 159 E N -0.441 119.582 120.200 -0.295 0.000 2.474 159 E HA -0.037 4.312 4.350 -0.002 0.000 0.194 159 E C -0.381 176.168 176.600 -0.085 0.000 1.041 159 E CA -0.352 55.955 56.400 -0.154 0.000 0.874 159 E CB -0.155 29.479 29.700 -0.110 0.000 0.914 159 E HN -0.078 nan 8.360 nan 0.000 0.498 160 F N 2.989 122.739 119.950 -0.334 0.000 2.549 160 F HA -0.014 4.512 4.527 -0.002 0.000 0.400 160 F C 0.426 175.964 175.800 -0.437 0.000 1.011 160 F CA 0.076 57.652 58.000 -0.707 0.000 1.148 160 F CB -0.015 38.156 39.000 -1.381 0.000 0.993 160 F HN 0.021 nan 8.300 nan 0.000 0.540 161 D N 3.530 123.993 120.400 0.104 0.000 2.686 161 D HA 0.131 4.770 4.640 -0.002 0.000 0.249 161 D C 0.518 177.127 176.300 0.514 0.000 1.260 161 D CA -0.364 53.778 54.000 0.237 0.000 0.910 161 D CB 1.868 42.771 40.800 0.172 0.000 1.323 161 D HN 0.314 nan 8.370 nan 0.000 0.561 162 V N 4.596 124.820 119.914 0.517 0.000 2.594 162 V HA -0.145 3.974 4.120 -0.002 0.000 0.253 162 V C 1.325 177.644 176.094 0.374 0.000 1.069 162 V CA 1.556 64.128 62.300 0.454 0.000 1.082 162 V CB -0.274 31.682 31.823 0.222 0.000 0.680 162 V HN 0.525 nan 8.190 nan 0.000 0.469 163 N N 0.386 119.239 118.700 0.255 0.000 2.515 163 N HA -0.023 4.716 4.740 -0.002 0.000 0.185 163 N C 0.154 175.740 175.510 0.127 0.000 1.109 163 N CA 0.648 53.793 53.050 0.158 0.000 0.903 163 N CB 0.007 38.559 38.487 0.108 0.000 0.969 163 N HN 0.528 nan 8.380 nan 0.000 0.450 164 D N 0.355 120.866 120.400 0.186 0.000 2.440 164 D HA 0.151 4.790 4.640 -0.002 0.000 0.252 164 D C 0.582 176.849 176.300 -0.055 0.000 1.180 164 D CA -0.341 53.706 54.000 0.078 0.000 0.894 164 D CB 0.989 41.849 40.800 0.101 0.000 1.111 164 D HN -0.102 nan 8.370 nan 0.000 0.544 165 E N 0.880 120.855 120.200 -0.374 0.000 2.171 165 E HA -0.194 4.155 4.350 -0.002 0.000 0.197 165 E C 1.552 177.882 176.600 -0.451 0.000 0.997 165 E CA 1.375 57.245 56.400 -0.884 0.000 0.810 165 E CB 0.270 29.660 29.700 -0.518 0.000 0.738 165 E HN 0.535 nan 8.360 nan 0.000 0.467 166 S N -0.262 115.351 115.700 -0.144 0.000 2.515 166 S HA -0.096 4.373 4.470 -0.002 0.000 0.231 166 S C 1.865 176.524 174.600 0.099 0.000 0.987 166 S CA 1.212 59.401 58.200 -0.018 0.000 0.936 166 S CB -0.263 62.934 63.200 -0.005 0.000 0.766 166 S HN 0.292 nan 8.310 nan 0.000 0.528 167 T N -2.647 112.034 114.554 0.212 0.000 3.122 167 T HA 0.227 4.576 4.350 -0.002 0.000 0.250 167 T C -0.066 175.018 174.700 0.641 0.000 1.067 167 T CA -0.431 61.884 62.100 0.358 0.000 0.966 167 T CB -0.603 68.467 68.868 0.336 0.000 1.002 167 T HN 0.294 nan 8.240 nan 0.000 0.542 168 Y N 2.869 123.370 120.300 0.335 0.000 2.830 168 Y HA 0.392 4.941 4.550 -0.002 0.000 0.371 168 Y C 0.780 176.794 175.900 0.190 0.000 1.246 168 Y CA -1.937 56.425 58.100 0.435 0.000 1.890 168 Y CB -1.101 37.531 38.460 0.287 0.000 1.995 168 Y HN 0.324 nan 8.280 nan 0.000 0.430 169 N N 0.189 119.159 118.700 0.448 0.000 2.320 169 N HA -0.020 4.719 4.740 -0.002 0.000 0.237 169 N C 1.066 176.737 175.510 0.268 0.000 1.129 169 N CA 0.090 53.280 53.050 0.235 0.000 0.854 169 N CB -0.076 38.531 38.487 0.200 0.000 1.083 169 N HN 0.720 nan 8.380 nan 0.000 0.504 170 H N -0.801 118.474 119.070 0.341 0.000 2.428 170 H HA 0.132 4.687 4.556 -0.002 0.000 0.296 170 H C 1.920 177.345 175.328 0.161 0.000 1.062 170 H CA 0.596 56.812 56.048 0.280 0.000 1.350 170 H CB -0.064 29.664 29.762 -0.056 0.000 1.403 170 H HN 0.111 nan 8.280 nan 0.000 0.533 171 I N 0.975 121.452 120.570 -0.154 0.000 2.286 171 I HA -0.152 4.017 4.170 -0.002 0.000 0.245 171 I C 2.732 178.863 176.117 0.023 0.000 1.104 171 I CA 0.855 62.133 61.300 -0.038 0.000 1.397 171 I CB -0.345 37.593 38.000 -0.104 0.000 1.072 171 I HN 0.490 nan 8.210 nan 0.000 0.417 172 A N 0.796 123.626 122.820 0.018 0.000 1.908 172 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 172 A C 2.529 180.159 177.584 0.075 0.000 1.181 172 A CA 2.074 54.140 52.037 0.049 0.000 0.627 172 A CB -0.965 18.063 19.000 0.045 0.000 0.818 172 A HN 0.432 nan 8.150 nan 0.000 0.445 173 A N -0.939 121.940 122.820 0.099 0.000 1.865 173 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 173 A C 2.227 179.872 177.584 0.101 0.000 1.191 173 A CA 1.974 54.065 52.037 0.089 0.000 0.623 173 A CB -0.740 18.338 19.000 0.129 0.000 0.826 173 A HN 0.660 nan 8.150 nan 0.000 0.444 174 Q N -0.288 119.585 119.800 0.121 0.000 2.061 174 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 174 Q C 2.057 178.107 176.000 0.084 0.000 0.984 174 Q CA 2.013 57.878 55.803 0.103 0.000 0.846 174 Q CB -0.154 28.644 28.738 0.100 0.000 0.902 174 Q HN 0.663 nan 8.270 nan 0.000 0.421 175 K N -0.201 120.245 120.400 0.076 0.000 2.044 175 K HA -0.211 4.108 4.320 -0.002 0.000 0.210 175 K C 2.090 178.743 176.600 0.089 0.000 1.049 175 K CA 1.354 57.683 56.287 0.069 0.000 0.927 175 K CB -0.297 32.240 32.500 0.061 0.000 0.713 175 K HN 0.280 nan 8.250 nan 0.000 0.443 176 A N 1.486 124.375 122.820 0.115 0.000 1.877 176 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 176 A C 2.223 179.914 177.584 0.178 0.000 1.186 176 A CA 1.207 53.346 52.037 0.171 0.000 0.620 176 A CB -0.644 18.486 19.000 0.216 0.000 0.822 176 A HN 0.156 nan 8.150 nan 0.000 0.443 177 L N -0.095 121.213 121.223 0.142 0.000 2.017 177 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 177 L C 2.652 179.583 176.870 0.102 0.000 1.073 177 L CA 1.836 56.757 54.840 0.135 0.000 0.745 177 L CB -0.633 41.500 42.059 0.124 0.000 0.894 177 L HN 0.699 nan 8.230 nan 0.000 0.432 178 I N -3.647 116.968 120.570 0.075 0.000 2.394 178 I HA -0.157 4.012 4.170 -0.002 0.000 0.251 178 I C 2.440 178.565 176.117 0.014 0.000 1.136 178 I CA 1.263 62.586 61.300 0.038 0.000 1.425 178 I CB -0.312 37.704 38.000 0.027 0.000 1.079 178 I HN 0.041 nan 8.210 nan 0.000 0.425 179 S N 1.868 117.594 115.700 0.043 0.000 2.368 179 S HA -0.045 4.424 4.470 -0.002 0.000 0.225 179 S C 2.021 176.658 174.600 0.061 0.000 1.030 179 S CA 1.415 59.636 58.200 0.035 0.000 0.999 179 S CB -0.309 62.941 63.200 0.083 0.000 0.844 179 S HN 0.395 nan 8.310 nan 0.000 0.459 180 I N 2.036 122.680 120.570 0.125 0.000 2.179 180 I HA -0.142 4.027 4.170 -0.002 0.000 0.242 180 I C 2.398 178.578 176.117 0.104 0.000 1.088 180 I CA 1.409 62.807 61.300 0.163 0.000 1.357 180 I CB -1.248 36.877 38.000 0.208 0.000 1.051 180 I HN 0.306 nan 8.210 nan 0.000 0.409 181 K N 1.145 121.578 120.400 0.055 0.000 2.063 181 K HA -0.241 4.078 4.320 -0.002 0.000 0.208 181 K C 2.334 178.910 176.600 -0.041 0.000 1.048 181 K CA 1.528 57.826 56.287 0.018 0.000 0.928 181 K CB -0.157 32.353 32.500 0.016 0.000 0.713 181 K HN 0.085 nan 8.250 nan 0.000 0.442 182 R N -0.674 119.739 120.500 -0.145 0.000 2.165 182 R HA -0.221 4.118 4.340 -0.002 0.000 0.254 182 R C 1.593 177.665 176.300 -0.379 0.000 1.153 182 R CA 2.380 58.265 56.100 -0.358 0.000 0.971 182 R CB -0.231 29.671 30.300 -0.665 0.000 0.878 182 R HN 0.257 nan 8.270 nan 0.000 0.449 183 F N -1.308 118.673 119.950 0.052 0.000 2.653 183 F HA 0.225 4.751 4.527 -0.002 0.000 0.288 183 F C 1.877 177.699 175.800 0.036 0.000 1.121 183 F CA -0.117 57.914 58.000 0.052 0.000 1.384 183 F CB 0.032 39.062 39.000 0.050 0.000 1.115 183 F HN -0.082 nan 8.300 nan 0.000 0.599 184 I N -0.242 120.431 120.570 0.172 0.000 2.617 184 I HA -0.173 3.996 4.170 -0.002 0.000 0.256 184 I C 2.563 178.675 176.117 -0.008 0.000 1.167 184 I CA 0.705 62.057 61.300 0.087 0.000 1.469 184 I CB -0.172 37.873 38.000 0.075 0.000 1.098 184 I HN 0.008 nan 8.210 nan 0.000 0.436 185 R N 2.010 122.496 120.500 -0.024 0.000 2.070 185 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 185 R C -0.661 175.526 176.300 -0.188 0.000 1.138 185 R CA 1.826 57.846 56.100 -0.133 0.000 0.936 185 R CB -1.622 28.661 30.300 -0.029 0.000 0.839 185 R HN 0.151 nan 8.270 nan 0.000 0.429 186 P HA -0.159 nan 4.420 nan 0.000 0.219 186 P C 0.777 178.145 177.300 0.112 0.000 1.146 186 P CA 1.273 64.484 63.100 0.185 0.000 0.808 186 P CB -0.044 31.799 31.700 0.239 0.000 0.779 187 Q N 0.301 120.145 119.800 0.074 0.000 2.096 187 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 187 Q C 2.553 178.564 176.000 0.019 0.000 0.982 187 Q CA 1.882 57.727 55.803 0.070 0.000 0.850 187 Q CB -0.619 28.160 28.738 0.068 0.000 0.901 187 Q HN 0.211 nan 8.270 nan 0.000 0.422 188 Q N -1.038 118.692 119.800 -0.116 0.000 2.096 188 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 188 Q C 1.671 177.670 176.000 -0.002 0.000 0.982 188 Q CA 1.899 57.614 55.803 -0.148 0.000 0.850 188 Q CB -0.220 28.285 28.738 -0.388 0.000 0.901 188 Q HN 0.651 nan 8.270 nan 0.000 0.422 189 Y N -0.538 119.834 120.300 0.120 0.000 2.314 189 Y HA -0.104 4.445 4.550 -0.002 0.000 0.293 189 Y C 2.427 178.367 175.900 0.067 0.000 1.129 189 Y CA 0.185 58.341 58.100 0.094 0.000 1.201 189 Y CB -0.122 38.383 38.460 0.074 0.000 0.999 189 Y HN 0.280 nan 8.280 nan 0.000 0.541 190 A N 0.645 123.595 122.820 0.216 0.000 1.877 190 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 190 A C 2.109 179.736 177.584 0.071 0.000 1.186 190 A CA 1.708 53.846 52.037 0.168 0.000 0.620 190 A CB -0.956 18.155 19.000 0.184 0.000 0.822 190 A HN 0.477 nan 8.150 nan 0.000 0.443 191 I N -1.004 119.616 120.570 0.083 0.000 2.252 191 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 191 I C 2.647 178.711 176.117 -0.088 0.000 1.102 191 I CA 1.463 62.788 61.300 0.042 0.000 1.385 191 I CB -0.327 37.766 38.000 0.155 0.000 1.064 191 I HN 0.365 nan 8.210 nan 0.000 0.414 192 R N 1.160 121.614 120.500 -0.076 0.000 2.094 192 R HA -0.236 4.103 4.340 -0.002 0.000 0.239 192 R C 1.808 177.957 176.300 -0.253 0.000 1.137 192 R CA 2.359 58.286 56.100 -0.288 0.000 0.943 192 R CB -0.330 29.916 30.300 -0.091 0.000 0.850 192 R HN 0.291 nan 8.270 nan 0.000 0.433 193 D N 0.706 121.000 120.400 -0.178 0.000 2.144 193 D HA -0.168 4.471 4.640 -0.002 0.000 0.199 193 D C 1.875 177.739 176.300 -0.727 0.000 0.984 193 D CA 0.918 54.765 54.000 -0.256 0.000 0.834 193 D CB -0.295 40.495 40.800 -0.018 0.000 0.955 193 D HN 0.209 nan 8.370 nan 0.000 0.465 194 L N 0.826 121.489 121.223 -0.934 0.000 2.012 194 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 194 L C 2.101 178.459 176.870 -0.853 0.000 1.073 194 L CA 1.476 55.497 54.840 -1.364 0.000 0.748 194 L CB -0.576 41.003 42.059 -0.800 0.000 0.891 194 L HN -0.016 nan 8.230 nan 0.000 0.431 195 I N -0.363 119.882 120.570 -0.542 0.000 2.163 195 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 195 I C 2.348 178.254 176.117 -0.350 0.000 1.085 195 I CA 1.678 62.734 61.300 -0.407 0.000 1.347 195 I CB -0.406 37.413 38.000 -0.302 0.000 1.044 195 I HN 0.367 nan 8.210 nan 0.000 0.408 196 E N 0.380 120.383 120.200 -0.329 0.000 2.268 196 E HA -0.159 4.190 4.350 -0.002 0.000 0.195 196 E C 2.154 178.635 176.600 -0.198 0.000 0.995 196 E CA 1.233 57.498 56.400 -0.224 0.000 0.836 196 E CB -0.057 29.542 29.700 -0.169 0.000 0.763 196 E HN 0.526 nan 8.360 nan 0.000 0.491 197 S N 0.606 116.132 115.700 -0.290 0.000 2.474 197 S HA -0.167 4.302 4.470 -0.002 0.000 0.235 197 S C 0.684 175.219 174.600 -0.109 0.000 0.997 197 S CA 0.699 58.806 58.200 -0.155 0.000 0.949 197 S CB -0.193 62.893 63.200 -0.190 0.000 0.766 197 S HN 0.275 nan 8.310 nan 0.000 0.517 198 E N 0.830 120.926 120.200 -0.174 0.000 2.586 198 E HA -0.179 4.170 4.350 -0.002 0.000 0.259 198 E C -0.094 176.444 176.600 -0.103 0.000 1.107 198 E CA 0.566 56.885 56.400 -0.135 0.000 0.754 198 E CB -2.232 27.420 29.700 -0.079 0.000 1.335 198 E HN 0.629 nan 8.360 nan 0.000 0.411 199 S N 0.368 115.985 115.700 -0.139 0.000 2.573 199 S HA -0.090 4.379 4.470 -0.002 0.000 0.297 199 S C 1.503 176.061 174.600 -0.069 0.000 1.280 199 S CA 0.702 58.874 58.200 -0.046 0.000 1.061 199 S CB 0.789 63.915 63.200 -0.123 0.000 0.812 199 S HN 0.390 nan 8.310 nan 0.000 0.500 200 E N 4.634 124.853 120.200 0.032 0.000 2.219 200 E HA -0.206 4.143 4.350 -0.002 0.000 0.198 200 E C 1.654 178.219 176.600 -0.058 0.000 0.998 200 E CA 1.377 57.783 56.400 0.010 0.000 0.818 200 E CB -0.433 29.320 29.700 0.089 0.000 0.741 200 E HN 0.789 nan 8.360 nan 0.000 0.477 201 L N 0.866 122.022 121.223 -0.112 0.000 2.093 201 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 201 L C 2.579 179.247 176.870 -0.336 0.000 1.085 201 L CA 0.746 55.470 54.840 -0.194 0.000 0.755 201 L CB -0.326 41.592 42.059 -0.234 0.000 0.904 201 L HN 0.081 nan 8.230 nan 0.000 0.435 202 V N -0.191 119.408 119.914 -0.524 0.000 2.346 202 V HA -0.215 3.904 4.120 -0.002 0.000 0.244 202 V C 2.705 178.603 176.094 -0.327 0.000 1.037 202 V CA 2.201 64.067 62.300 -0.724 0.000 1.029 202 V CB -0.752 30.645 31.823 -0.711 0.000 0.663 202 V HN 0.637 nan 8.190 nan 0.000 0.454 203 T N -1.079 113.342 114.554 -0.221 0.000 3.007 203 T HA -0.128 4.221 4.350 -0.002 0.000 0.270 203 T C 1.832 176.465 174.700 -0.111 0.000 1.107 203 T CA 1.392 63.404 62.100 -0.146 0.000 1.118 203 T CB -0.421 68.383 68.868 -0.106 0.000 0.889 203 T HN 0.592 nan 8.240 nan 0.000 0.506 204 S N 1.142 116.788 115.700 -0.090 0.000 2.489 204 S HA 0.132 4.601 4.470 -0.002 0.000 0.228 204 S C 1.321 175.892 174.600 -0.048 0.000 0.995 204 S CA -0.295 57.873 58.200 -0.054 0.000 0.934 204 S CB -0.227 62.959 63.200 -0.024 0.000 0.771 204 S HN 0.599 nan 8.310 nan 0.000 0.522 205 R N 0.968 121.452 120.500 -0.028 0.000 2.638 205 R HA 0.275 4.614 4.340 -0.002 0.000 0.269 205 R C -2.371 173.940 176.300 0.019 0.000 1.393 205 R CA -1.290 54.824 56.100 0.023 0.000 1.531 205 R CB 1.177 31.580 30.300 0.171 0.000 1.327 205 R HN 0.296 nan 8.270 nan 0.000 0.709 206 P HA -0.176 nan 4.420 nan 0.000 0.216 206 P C 0.655 177.888 177.300 -0.111 0.000 1.153 206 P CA 1.399 64.403 63.100 -0.160 0.000 0.848 206 P CB 0.229 31.783 31.700 -0.243 0.000 0.787 207 H N 0.054 119.015 119.070 -0.181 0.000 2.395 207 H HA 0.001 4.556 4.556 -0.001 0.000 0.299 207 H C 2.160 177.087 175.328 -0.668 0.000 1.070 207 H CA 1.156 56.926 56.048 -0.464 0.000 1.356 207 H CB -0.968 28.570 29.762 -0.373 0.000 1.401 207 H HN 0.208 nan 8.280 nan 0.000 0.524 208 Q N -0.103 119.630 119.800 -0.110 0.000 2.079 208 Q HA -0.101 4.238 4.340 -0.002 0.000 0.200 208 Q C 1.917 177.894 176.000 -0.039 0.000 0.974 208 Q CA 1.192 57.013 55.803 0.030 0.000 0.840 208 Q CB -0.302 28.456 28.738 0.034 0.000 0.898 208 Q HN 0.467 nan 8.270 nan 0.000 0.430 209 Y N 0.128 120.374 120.300 -0.090 0.000 2.242 209 Y HA -0.158 4.391 4.550 -0.002 0.000 0.291 209 Y C 2.224 178.089 175.900 -0.059 0.000 1.137 209 Y CA 0.963 59.019 58.100 -0.073 0.000 1.181 209 Y CB 0.125 38.515 38.460 -0.117 0.000 0.989 209 Y HN -0.056 nan 8.280 nan 0.000 0.527 210 R N -0.332 120.169 120.500 0.002 0.000 2.103 210 R HA -0.159 4.180 4.340 -0.002 0.000 0.242 210 R C 1.949 178.267 176.300 0.029 0.000 1.142 210 R CA 1.419 57.492 56.100 -0.046 0.000 0.960 210 R CB -1.351 28.830 30.300 -0.197 0.000 0.858 210 R HN 0.275 nan 8.270 nan 0.000 0.439 211 F N 0.123 120.113 119.950 0.067 0.000 2.134 211 F HA -0.071 4.455 4.527 -0.002 0.000 0.299 211 F C 2.389 178.191 175.800 0.004 0.000 1.097 211 F CA 0.917 58.931 58.000 0.023 0.000 1.264 211 F CB -1.293 37.707 39.000 0.000 0.000 1.001 211 F HN 0.075 nan 8.300 nan 0.000 0.479 212 A N -0.787 122.131 122.820 0.164 0.000 1.908 212 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 212 A C 2.316 179.954 177.584 0.091 0.000 1.181 212 A CA 1.984 54.063 52.037 0.070 0.000 0.627 212 A CB -1.359 17.624 19.000 -0.028 0.000 0.818 212 A HN 0.555 nan 8.150 nan 0.000 0.445 213 H N -0.455 118.635 119.070 0.033 0.000 2.387 213 H HA -0.153 4.402 4.556 -0.002 0.000 0.299 213 H C 2.153 177.494 175.328 0.022 0.000 1.090 213 H CA 1.807 57.867 56.048 0.019 0.000 1.332 213 H CB -0.069 29.700 29.762 0.012 0.000 1.386 213 H HN 0.519 nan 8.280 nan 0.000 0.516 214 N N 0.607 119.312 118.700 0.008 0.000 2.104 214 N HA -0.147 4.592 4.740 -0.002 0.000 0.190 214 N C 1.630 177.099 175.510 -0.069 0.000 1.024 214 N CA 1.368 54.398 53.050 -0.032 0.000 0.853 214 N CB -0.212 38.333 38.487 0.096 0.000 1.008 214 N HN 0.332 nan 8.380 nan 0.000 0.424 215 N N 0.223 118.906 118.700 -0.028 0.000 2.142 215 N HA -0.113 4.626 4.740 -0.002 0.000 0.186 215 N C 1.625 177.094 175.510 -0.068 0.000 1.023 215 N CA 0.546 53.573 53.050 -0.039 0.000 0.852 215 N CB -0.366 38.113 38.487 -0.013 0.000 0.998 215 N HN 0.296 nan 8.380 nan 0.000 0.424 216 I N 1.338 121.854 120.570 -0.090 0.000 2.286 216 I HA -0.188 3.981 4.170 -0.002 0.000 0.248 216 I C 1.745 177.767 176.117 -0.159 0.000 1.115 216 I CA 1.340 62.577 61.300 -0.105 0.000 1.392 216 I CB -0.644 37.308 38.000 -0.080 0.000 1.065 216 I HN 0.057 nan 8.210 nan 0.000 0.418 217 T N 0.567 114.976 114.554 -0.243 0.000 2.708 217 T HA -0.229 4.120 4.350 -0.002 0.000 0.266 217 T C 2.060 176.680 174.700 -0.135 0.000 1.037 217 T CA 1.696 63.663 62.100 -0.222 0.000 1.146 217 T CB -0.346 68.356 68.868 -0.276 0.000 0.865 217 T HN 0.358 nan 8.240 nan 0.000 0.435 218 R N 0.668 121.101 120.500 -0.112 0.000 2.083 218 R HA -0.066 4.273 4.340 -0.002 0.000 0.237 218 R C 2.425 178.672 176.300 -0.088 0.000 1.137 218 R CA 1.468 57.514 56.100 -0.089 0.000 0.951 218 R CB -0.521 29.734 30.300 -0.074 0.000 0.851 218 R HN 0.388 nan 8.270 nan 0.000 0.434 219 I N 1.292 121.817 120.570 -0.075 0.000 2.163 219 I HA -0.343 3.826 4.170 -0.002 0.000 0.243 219 I C 2.118 178.198 176.117 -0.063 0.000 1.085 219 I CA 1.343 62.610 61.300 -0.055 0.000 1.347 219 I CB -0.474 37.513 38.000 -0.023 0.000 1.044 219 I HN 0.315 nan 8.210 nan 0.000 0.408 220 N N 0.661 119.319 118.700 -0.071 0.000 2.120 220 N HA -0.199 4.540 4.740 -0.002 0.000 0.188 220 N C 1.753 177.228 175.510 -0.059 0.000 1.024 220 N CA 1.487 54.498 53.050 -0.064 0.000 0.852 220 N CB -0.186 38.246 38.487 -0.092 0.000 1.003 220 N HN 0.488 nan 8.380 nan 0.000 0.424 221 E N -0.230 119.928 120.200 -0.071 0.000 2.150 221 E HA -0.065 4.284 4.350 -0.002 0.000 0.193 221 E C 1.724 178.275 176.600 -0.081 0.000 0.985 221 E CA 1.001 57.365 56.400 -0.060 0.000 0.814 221 E CB -0.002 29.658 29.700 -0.066 0.000 0.752 221 E HN 0.300 nan 8.360 nan 0.000 0.466 222 T N 1.213 115.679 114.554 -0.146 0.000 2.746 222 T HA -0.115 4.235 4.350 -0.002 0.000 0.267 222 T C 1.943 176.395 174.700 -0.413 0.000 1.039 222 T CA 0.851 62.767 62.100 -0.306 0.000 1.142 222 T CB -0.159 68.517 68.868 -0.320 0.000 0.866 222 T HN 0.099 nan 8.240 nan 0.000 0.444 223 I N 0.965 121.420 120.570 -0.190 0.000 2.208 223 I HA -0.155 4.014 4.170 -0.002 0.000 0.245 223 I C 2.731 178.840 176.117 -0.013 0.000 1.097 223 I CA 1.114 62.379 61.300 -0.058 0.000 1.363 223 I CB -0.293 37.718 38.000 0.019 0.000 1.051 223 I HN 0.126 nan 8.210 nan 0.000 0.413 224 E N 0.383 120.578 120.200 -0.008 0.000 2.077 224 E HA -0.245 4.105 4.350 -0.002 0.000 0.193 224 E C 2.016 178.658 176.600 0.070 0.000 0.989 224 E CA 1.331 57.751 56.400 0.034 0.000 0.800 224 E CB -0.465 29.257 29.700 0.037 0.000 0.746 224 E HN 0.456 nan 8.360 nan 0.000 0.452 225 F N 0.913 120.808 119.950 -0.090 0.000 2.102 225 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 225 F C 2.043 177.895 175.800 0.087 0.000 1.105 225 F CA 1.246 59.217 58.000 -0.048 0.000 1.239 225 F CB -0.456 38.467 39.000 -0.129 0.000 0.991 225 F HN -0.038 nan 8.300 nan 0.000 0.474 226 Y N 0.502 120.698 120.300 -0.172 0.000 2.224 226 Y HA -0.153 4.396 4.550 -0.002 0.000 0.289 226 Y C 2.506 178.312 175.900 -0.157 0.000 1.146 226 Y CA 0.925 58.876 58.100 -0.248 0.000 1.182 226 Y CB -1.325 37.081 38.460 -0.089 0.000 0.983 226 Y HN 0.129 nan 8.280 nan 0.000 0.524 227 L N -1.039 120.233 121.223 0.082 0.000 2.093 227 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 227 L C 2.643 179.524 176.870 0.019 0.000 1.085 227 L CA 1.262 56.138 54.840 0.060 0.000 0.755 227 L CB -0.997 41.097 42.059 0.058 0.000 0.904 227 L HN 0.271 nan 8.230 nan 0.000 0.435 228 G N -0.631 108.155 108.800 -0.023 0.000 2.418 228 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 228 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 228 G C 1.414 176.269 174.900 -0.075 0.000 1.158 228 G CA 0.507 45.585 45.100 -0.037 0.000 0.771 228 G HN 0.376 nan 8.290 nan 0.000 0.545 229 E N -0.106 119.978 120.200 -0.194 0.000 2.085 229 E HA -0.106 4.243 4.350 -0.002 0.000 0.194 229 E C 2.766 179.408 176.600 0.069 0.000 0.994 229 E CA 1.060 57.383 56.400 -0.127 0.000 0.801 229 E CB -0.167 29.377 29.700 -0.260 0.000 0.743 229 E HN 0.304 nan 8.360 nan 0.000 0.453 230 V N 1.377 121.357 119.914 0.110 0.000 2.343 230 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 230 V C 2.349 178.467 176.094 0.040 0.000 1.051 230 V CA 1.885 64.286 62.300 0.169 0.000 1.036 230 V CB -0.704 31.228 31.823 0.181 0.000 0.654 230 V HN 0.316 nan 8.190 nan 0.000 0.451 231 A N -0.205 122.626 122.820 0.017 0.000 1.933 231 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 231 A C 2.153 179.712 177.584 -0.042 0.000 1.175 231 A CA 2.046 54.071 52.037 -0.020 0.000 0.628 231 A CB -0.530 18.467 19.000 -0.005 0.000 0.814 231 A HN 0.489 nan 8.150 nan 0.000 0.444 232 L N -1.825 119.393 121.223 -0.008 0.000 2.056 232 L HA -0.052 4.287 4.340 -0.002 0.000 0.207 232 L C 2.122 178.988 176.870 -0.006 0.000 1.078 232 L CA 2.086 56.929 54.840 0.006 0.000 0.749 232 L CB -0.718 41.362 42.059 0.035 0.000 0.901 232 L HN 0.349 nan 8.230 nan 0.000 0.433 233 F N 0.431 120.237 119.950 -0.240 0.000 2.186 233 F HA -0.171 4.356 4.527 -0.001 0.000 0.299 233 F C 2.458 177.929 175.800 -0.549 0.000 1.090 233 F CA 1.756 59.490 58.000 -0.444 0.000 1.307 233 F CB -0.508 38.000 39.000 -0.820 0.000 1.019 233 F HN 0.262 nan 8.300 nan 0.000 0.489 234 Q N -0.256 119.206 119.800 -0.565 0.000 2.124 234 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 234 Q C 1.785 177.531 176.000 -0.423 0.000 0.977 234 Q CA 1.701 57.140 55.803 -0.608 0.000 0.850 234 Q CB -0.259 28.267 28.738 -0.354 0.000 0.901 234 Q HN 0.376 nan 8.270 nan 0.000 0.429 235 D N 0.397 120.644 120.400 -0.256 0.000 2.117 235 D HA -0.157 4.483 4.640 -0.002 0.000 0.198 235 D C 1.615 177.848 176.300 -0.111 0.000 0.982 235 D CA 0.877 54.791 54.000 -0.143 0.000 0.828 235 D CB -0.116 40.677 40.800 -0.011 0.000 0.967 235 D HN 0.307 nan 8.370 nan 0.000 0.464 236 E N 0.331 120.435 120.200 -0.160 0.000 2.077 236 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 236 E C 2.227 178.681 176.600 -0.243 0.000 0.989 236 E CA 0.653 56.978 56.400 -0.125 0.000 0.800 236 E CB -0.023 29.643 29.700 -0.056 0.000 0.746 236 E HN 0.236 nan 8.360 nan 0.000 0.452 237 I N 0.999 121.246 120.570 -0.538 0.000 2.142 237 I HA -0.284 3.885 4.170 -0.002 0.000 0.240 237 I C 2.586 178.534 176.117 -0.283 0.000 1.078 237 I CA 1.498 62.477 61.300 -0.534 0.000 1.343 237 I CB -0.368 37.087 38.000 -0.908 0.000 1.046 237 I HN 0.074 nan 8.210 nan 0.000 0.405 238 K N 0.599 120.823 120.400 -0.294 0.000 2.044 238 K HA -0.258 4.061 4.320 -0.002 0.000 0.210 238 K C 2.145 178.620 176.600 -0.209 0.000 1.049 238 K CA 1.912 58.052 56.287 -0.244 0.000 0.927 238 K CB -0.573 31.753 32.500 -0.291 0.000 0.713 238 K HN 0.346 nan 8.250 nan 0.000 0.443 239 H N -0.034 118.966 119.070 -0.116 0.000 2.524 239 H HA 0.008 4.564 4.556 -0.001 0.000 0.282 239 H C 1.712 177.004 175.328 -0.060 0.000 1.016 239 H CA 1.041 57.043 56.048 -0.076 0.000 1.270 239 H CB 0.001 29.723 29.762 -0.067 0.000 1.394 239 H HN 0.464 nan 8.280 nan 0.000 0.568 240 N N 1.025 119.743 118.700 0.030 0.000 2.251 240 N HA -0.078 4.661 4.740 -0.002 0.000 0.181 240 N C 1.806 177.321 175.510 0.009 0.000 1.019 240 N CA 0.131 53.193 53.050 0.018 0.000 0.862 240 N CB 0.280 38.771 38.487 0.007 0.000 0.992 240 N HN 0.291 nan 8.380 nan 0.000 0.429 241 R N 0.626 121.114 120.500 -0.019 0.000 2.117 241 R HA -0.116 4.223 4.340 -0.002 0.000 0.243 241 R C 1.046 177.339 176.300 -0.012 0.000 1.143 241 R CA 1.503 57.593 56.100 -0.018 0.000 0.968 241 R CB -0.128 30.146 30.300 -0.042 0.000 0.863 241 R HN 0.291 nan 8.270 nan 0.000 0.444 242 D N -0.206 120.188 120.400 -0.011 0.000 2.234 242 D HA -0.125 4.514 4.640 -0.002 0.000 0.205 242 D C 1.608 177.917 176.300 0.015 0.000 0.962 242 D CA 0.816 54.816 54.000 -0.000 0.000 0.855 242 D CB -0.052 40.751 40.800 0.005 0.000 0.951 242 D HN 0.365 nan 8.370 nan 0.000 0.500 243 E N 0.215 120.429 120.200 0.023 0.000 2.170 243 E HA -0.059 4.290 4.350 -0.002 0.000 0.191 243 E C 0.911 177.520 176.600 0.015 0.000 0.981 243 E CA 0.393 56.806 56.400 0.021 0.000 0.830 243 E CB 0.429 30.145 29.700 0.026 0.000 0.775 243 E HN 0.006 nan 8.360 nan 0.000 0.470 244 K N 0.000 120.409 120.400 0.014 0.000 2.780 244 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 244 K CA 0.000 56.295 56.287 0.013 0.000 0.838 244 K CB 0.000 32.512 32.500 0.020 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543