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 1h9d_1_B DATA FIRST_RESID 2 DATA SEQUENCE PRVVPDQRSK FENEEFFRKL SRECEIKYTG FRDRPHEERQ ARFQNACRDG DATA SEQUENCE RSEIAFVATG TNLSLQFFPX XXXXXXXXTP SREYVDLERE AGKVYLKAPM DATA SEQUENCE ILNGVCVIWK GWIDLQRLDG MGCLEFDEER AQQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.315 177.300 0.025 0.000 1.155 2 P CA 0.000 63.112 63.100 0.019 0.000 0.800 2 P CB 0.000 31.712 31.700 0.021 0.000 0.726 3 R N -0.309 120.206 120.500 0.025 0.000 2.091 3 R HA 0.097 4.437 4.340 0.000 0.000 0.238 3 R C 1.208 177.535 176.300 0.045 0.000 1.136 3 R CA 1.835 57.954 56.100 0.031 0.000 0.959 3 R CB -0.499 29.817 30.300 0.026 0.000 0.856 3 R HN 0.461 nan 8.270 nan 0.000 0.437 4 V N -2.492 117.449 119.914 0.045 0.000 3.126 4 V HA 0.563 4.683 4.120 0.000 0.000 0.314 4 V C 0.313 176.443 176.094 0.059 0.000 1.138 4 V CA -1.410 60.926 62.300 0.060 0.000 1.034 4 V CB 1.670 33.527 31.823 0.058 0.000 1.075 4 V HN -0.038 nan 8.190 nan 0.000 0.442 5 V N -1.734 118.223 119.914 0.072 0.000 3.170 5 V HA 0.544 4.664 4.120 0.000 0.000 0.309 5 V C -1.115 175.013 176.094 0.056 0.000 1.071 5 V CA -0.968 61.370 62.300 0.063 0.000 1.063 5 V CB 0.530 32.398 31.823 0.075 0.000 1.123 5 V HN 0.825 nan 8.190 nan 0.000 0.464 6 P HA 0.026 nan 4.420 nan 0.000 0.226 6 P C -0.070 177.256 177.300 0.042 0.000 1.153 6 P CA 1.156 64.280 63.100 0.040 0.000 0.777 6 P CB 0.153 31.871 31.700 0.031 0.000 0.794 7 D N -0.495 119.931 120.400 0.043 0.000 2.378 7 D HA 0.102 4.742 4.640 0.000 0.000 0.265 7 D C 1.093 177.414 176.300 0.036 0.000 1.229 7 D CA -0.385 53.636 54.000 0.036 0.000 0.914 7 D CB 0.666 41.475 40.800 0.016 0.000 1.140 7 D HN -0.132 nan 8.370 nan 0.000 0.516 8 Q N 1.484 121.333 119.800 0.082 0.000 2.002 8 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 8 Q C 1.818 177.784 176.000 -0.056 0.000 0.988 8 Q CA 1.212 57.091 55.803 0.126 0.000 0.843 8 Q CB 0.105 29.033 28.738 0.318 0.000 0.908 8 Q HN 0.404 nan 8.270 nan 0.000 0.420 9 R N 0.432 120.780 120.500 -0.253 0.000 2.119 9 R HA -0.206 4.134 4.340 0.000 0.000 0.246 9 R C 2.454 178.531 176.300 -0.373 0.000 1.146 9 R CA 1.842 57.444 56.100 -0.829 0.000 0.962 9 R CB -0.433 29.492 30.300 -0.625 0.000 0.863 9 R HN 0.134 nan 8.270 nan 0.000 0.442 10 S N -0.013 115.584 115.700 -0.171 0.000 2.368 10 S HA -0.171 4.299 4.470 0.000 0.000 0.225 10 S C 1.857 176.421 174.600 -0.061 0.000 1.030 10 S CA 1.623 59.766 58.200 -0.095 0.000 0.999 10 S CB -0.181 62.992 63.200 -0.045 0.000 0.844 10 S HN 0.437 nan 8.310 nan 0.000 0.459 11 K N -0.495 119.883 120.400 -0.037 0.000 2.032 11 K HA -0.137 4.183 4.320 0.000 0.000 0.209 11 K C 1.887 178.479 176.600 -0.012 0.000 1.048 11 K CA 1.803 58.109 56.287 0.031 0.000 0.927 11 K CB -0.430 32.111 32.500 0.068 0.000 0.712 11 K HN 0.445 nan 8.250 nan 0.000 0.441 12 F N 1.954 121.656 119.950 -0.413 0.000 2.171 12 F HA -0.145 4.382 4.527 0.000 0.000 0.300 12 F C 1.677 177.352 175.800 -0.208 0.000 1.090 12 F CA 1.625 59.294 58.000 -0.552 0.000 1.293 12 F CB 0.163 38.796 39.000 -0.612 0.000 1.013 12 F HN 0.140 nan 8.300 nan 0.000 0.486 13 E N -0.851 119.273 120.200 -0.127 0.000 2.318 13 E HA -0.069 4.281 4.350 0.000 0.000 0.193 13 E C 1.615 178.149 176.600 -0.110 0.000 0.998 13 E CA 0.397 56.712 56.400 -0.141 0.000 0.859 13 E CB -0.047 29.604 29.700 -0.081 0.000 0.812 13 E HN 0.487 nan 8.360 nan 0.000 0.492 14 N N 0.882 119.548 118.700 -0.056 0.000 2.428 14 N HA -0.010 4.730 4.740 0.000 0.000 0.181 14 N C 0.184 175.707 175.510 0.021 0.000 1.028 14 N CA 0.356 53.397 53.050 -0.016 0.000 0.877 14 N CB 0.406 38.894 38.487 0.001 0.000 1.064 14 N HN 0.155 nan 8.380 nan 0.000 0.434 15 E N 1.661 121.922 120.200 0.101 0.000 2.360 15 E HA -0.032 4.318 4.350 0.000 0.000 0.269 15 E C 0.537 177.187 176.600 0.084 0.000 1.022 15 E CA 0.004 56.487 56.400 0.139 0.000 0.887 15 E CB 1.366 31.232 29.700 0.276 0.000 0.990 15 E HN 0.265 nan 8.360 nan 0.000 0.426 16 E N 3.037 123.260 120.200 0.038 0.000 2.130 16 E HA -0.247 4.103 4.350 0.000 0.000 0.196 16 E C 1.488 178.053 176.600 -0.058 0.000 0.998 16 E CA 0.935 57.324 56.400 -0.017 0.000 0.806 16 E CB -0.034 29.662 29.700 -0.008 0.000 0.738 16 E HN 0.643 nan 8.360 nan 0.000 0.459 17 F N 0.323 120.175 119.950 -0.164 0.000 2.087 17 F HA -0.266 4.261 4.527 0.000 0.000 0.299 17 F C 1.600 177.159 175.800 -0.402 0.000 1.100 17 F CA 1.838 59.650 58.000 -0.314 0.000 1.226 17 F CB -0.529 38.195 39.000 -0.461 0.000 0.983 17 F HN 0.027 nan 8.300 nan 0.000 0.479 18 F N 0.312 120.114 119.950 -0.247 0.000 2.098 18 F HA -0.047 4.480 4.527 0.000 0.000 0.294 18 F C 2.537 178.000 175.800 -0.562 0.000 1.107 18 F CA 1.458 59.169 58.000 -0.481 0.000 1.234 18 F CB -0.854 37.861 39.000 -0.475 0.000 1.002 18 F HN -0.258 nan 8.300 nan 0.000 0.472 19 R N 0.810 121.151 120.500 -0.265 0.000 2.134 19 R HA -0.239 4.101 4.340 0.000 0.000 0.248 19 R C 1.925 178.075 176.300 -0.250 0.000 1.143 19 R CA 1.864 57.809 56.100 -0.258 0.000 0.957 19 R CB -0.725 29.478 30.300 -0.163 0.000 0.867 19 R HN 0.301 nan 8.270 nan 0.000 0.441 20 K N 0.080 120.316 120.400 -0.273 0.000 2.442 20 K HA -0.080 4.240 4.320 0.000 0.000 0.198 20 K C 0.886 177.268 176.600 -0.363 0.000 1.044 20 K CA 0.637 56.761 56.287 -0.272 0.000 0.948 20 K CB 0.164 32.507 32.500 -0.263 0.000 0.762 20 K HN 0.057 nan 8.250 nan 0.000 0.472 21 L N -0.395 120.551 121.223 -0.462 0.000 2.858 21 L HA 0.062 4.402 4.340 0.000 0.000 0.251 21 L C 1.508 178.191 176.870 -0.311 0.000 1.149 21 L CA 0.795 55.290 54.840 -0.574 0.000 0.955 21 L CB 0.471 42.008 42.059 -0.871 0.000 1.289 21 L HN -0.022 nan 8.230 nan 0.000 0.542 22 S N -1.448 114.125 115.700 -0.211 0.000 2.528 22 S HA 0.169 4.639 4.470 0.000 0.000 0.219 22 S C 0.962 175.546 174.600 -0.026 0.000 0.985 22 S CA -0.165 57.997 58.200 -0.062 0.000 0.914 22 S CB 0.250 63.377 63.200 -0.121 0.000 0.776 22 S HN 0.157 nan 8.310 nan 0.000 0.526 23 R N 1.914 122.374 120.500 -0.067 0.000 2.668 23 R HA 0.540 4.880 4.340 0.000 0.000 0.279 23 R C -0.552 175.728 176.300 -0.033 0.000 0.976 23 R CA -0.636 55.444 56.100 -0.033 0.000 0.978 23 R CB 0.456 30.735 30.300 -0.035 0.000 1.133 23 R HN 0.316 nan 8.270 nan 0.000 0.484 24 E N 1.225 121.417 120.200 -0.012 0.000 2.452 24 E HA 0.126 4.476 4.350 0.000 0.000 0.261 24 E C -0.328 176.268 176.600 -0.006 0.000 0.987 24 E CA 0.380 56.771 56.400 -0.015 0.000 0.926 24 E CB 0.217 29.916 29.700 -0.001 0.000 0.934 24 E HN 0.649 nan 8.360 nan 0.000 0.452 25 C N 0.338 119.644 119.300 0.011 0.000 3.332 25 C HA 0.413 4.873 4.460 0.000 0.000 0.329 25 C C -0.137 174.860 174.990 0.011 0.000 1.434 25 C CA -1.213 57.822 59.018 0.029 0.000 1.314 25 C CB 0.834 28.609 27.740 0.058 0.000 1.664 25 C HN 0.838 nan 8.230 nan 0.000 0.457 26 E N 1.038 121.242 120.200 0.006 0.000 2.493 26 E HA 0.369 4.719 4.350 0.000 0.000 0.255 26 E C -0.296 176.290 176.600 -0.022 0.000 0.999 26 E CA 0.116 56.492 56.400 -0.039 0.000 0.934 26 E CB 0.247 29.938 29.700 -0.015 0.000 0.940 26 E HN 0.575 nan 8.360 nan 0.000 0.473 27 I N 1.107 121.605 120.570 -0.119 0.000 3.264 27 I HA 0.689 4.859 4.170 0.000 0.000 0.309 27 I C -0.766 175.282 176.117 -0.114 0.000 1.099 27 I CA -1.157 60.064 61.300 -0.132 0.000 0.989 27 I CB 2.012 39.916 38.000 -0.158 0.000 1.250 27 I HN 0.343 nan 8.210 nan 0.000 0.478 28 K N 1.364 121.710 120.400 -0.090 0.000 2.589 28 K HA 0.243 4.563 4.320 0.000 0.000 0.265 28 K C -2.031 174.558 176.600 -0.019 0.000 0.935 28 K CA -0.679 55.574 56.287 -0.056 0.000 0.850 28 K CB 1.850 34.325 32.500 -0.042 0.000 1.372 28 K HN 0.663 nan 8.250 nan 0.000 0.420 29 Y N 2.867 123.081 120.300 -0.144 0.000 2.526 29 Y HA 0.067 4.617 4.550 0.000 0.000 0.330 29 Y C 0.952 176.831 175.900 -0.034 0.000 1.156 29 Y CA 1.272 59.310 58.100 -0.103 0.000 1.419 29 Y CB 1.156 39.471 38.460 -0.240 0.000 1.250 29 Y HN 0.682 nan 8.280 nan 0.000 0.540 30 T N 1.453 115.667 114.554 -0.567 0.000 3.044 30 T HA 0.337 4.687 4.350 0.000 0.000 0.260 30 T C 0.821 175.155 174.700 -0.610 0.000 1.019 30 T CA 0.141 61.970 62.100 -0.452 0.000 0.921 30 T CB -0.425 68.290 68.868 -0.255 0.000 1.053 30 T HN 0.791 nan 8.240 nan 0.000 0.533 31 G N 0.939 108.990 108.800 -1.249 0.000 2.544 31 G HA2 0.400 4.360 3.960 0.000 0.000 0.242 31 G HA3 0.400 4.360 3.960 0.000 0.000 0.242 31 G C -0.147 174.695 174.900 -0.096 0.000 1.247 31 G CA -0.782 43.926 45.100 -0.653 0.000 0.840 31 G HN 0.342 nan 8.290 nan 0.000 0.578 32 F N -0.942 118.969 119.950 -0.064 0.000 2.861 32 F HA -0.207 4.320 4.527 0.000 0.000 0.230 32 F C 1.911 177.719 175.800 0.013 0.000 1.020 32 F CA 0.831 58.843 58.000 0.020 0.000 0.852 32 F CB -1.047 38.014 39.000 0.103 0.000 0.724 32 F HN 0.581 nan 8.300 nan 0.000 0.843 33 R N 1.391 121.920 120.500 0.048 0.000 2.200 33 R HA -0.183 4.157 4.340 0.000 0.000 0.234 33 R C 1.908 178.250 176.300 0.070 0.000 1.127 33 R CA 1.911 58.035 56.100 0.040 0.000 0.989 33 R CB -0.192 30.091 30.300 -0.028 0.000 0.869 33 R HN 0.609 nan 8.270 nan 0.000 0.459 34 D N -1.409 119.039 120.400 0.079 0.000 2.333 34 D HA -0.031 4.609 4.640 0.000 0.000 0.208 34 D C 0.166 176.524 176.300 0.096 0.000 0.984 34 D CA 0.210 54.254 54.000 0.073 0.000 0.873 34 D CB -0.044 40.786 40.800 0.052 0.000 0.935 34 D HN -0.105 nan 8.370 nan 0.000 0.521 35 R N 1.201 121.784 120.500 0.139 0.000 2.637 35 R HA 0.457 4.797 4.340 0.000 0.000 0.269 35 R C -2.227 174.138 176.300 0.109 0.000 1.089 35 R CA -1.989 54.185 56.100 0.123 0.000 1.177 35 R CB -0.657 29.730 30.300 0.144 0.000 1.091 35 R HN 0.041 nan 8.270 nan 0.000 0.540 36 P HA -0.003 nan 4.420 nan 0.000 0.269 36 P C 0.107 177.479 177.300 0.120 0.000 1.209 36 P CA 0.112 63.269 63.100 0.095 0.000 0.776 36 P CB 0.454 32.194 31.700 0.067 0.000 0.876 37 H N 1.952 121.050 119.070 0.046 0.000 2.353 37 H HA -0.222 4.334 4.556 0.000 0.000 0.298 37 H C 1.358 176.709 175.328 0.040 0.000 1.103 37 H CA 2.249 58.326 56.048 0.049 0.000 1.293 37 H CB -0.002 29.782 29.762 0.037 0.000 1.372 37 H HN 0.420 nan 8.280 nan 0.000 0.501 38 E N 0.350 120.559 120.200 0.015 0.000 2.097 38 E HA -0.190 4.160 4.350 0.000 0.000 0.196 38 E C 2.278 178.821 176.600 -0.096 0.000 1.000 38 E CA 1.438 57.805 56.400 -0.056 0.000 0.804 38 E CB -0.218 29.490 29.700 0.012 0.000 0.740 38 E HN 0.689 nan 8.360 nan 0.000 0.454 39 E N 0.486 120.650 120.200 -0.060 0.000 2.047 39 E HA -0.175 4.175 4.350 0.000 0.000 0.191 39 E C 2.010 178.543 176.600 -0.112 0.000 0.987 39 E CA 0.786 57.138 56.400 -0.080 0.000 0.799 39 E CB 0.064 29.734 29.700 -0.051 0.000 0.752 39 E HN 0.129 nan 8.360 nan 0.000 0.449 40 R N 0.207 120.668 120.500 -0.065 0.000 2.117 40 R HA -0.199 4.141 4.340 0.000 0.000 0.243 40 R C 2.515 178.766 176.300 -0.082 0.000 1.143 40 R CA 1.691 57.805 56.100 0.023 0.000 0.968 40 R CB -0.294 30.079 30.300 0.122 0.000 0.863 40 R HN 0.336 nan 8.270 nan 0.000 0.444 41 Q N 0.003 119.675 119.800 -0.212 0.000 2.050 41 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 41 Q C 2.231 178.187 176.000 -0.073 0.000 0.980 41 Q CA 1.732 57.432 55.803 -0.173 0.000 0.840 41 Q CB -0.130 28.479 28.738 -0.214 0.000 0.898 41 Q HN 0.392 nan 8.270 nan 0.000 0.424 42 A N 1.053 123.814 122.820 -0.099 0.000 1.841 42 A HA -0.191 4.129 4.320 0.000 0.000 0.214 42 A C 1.978 179.488 177.584 -0.124 0.000 1.195 42 A CA 1.148 53.128 52.037 -0.095 0.000 0.611 42 A CB -0.433 18.507 19.000 -0.100 0.000 0.835 42 A HN 0.155 nan 8.150 nan 0.000 0.443 43 R N -1.218 119.170 120.500 -0.186 0.000 2.133 43 R HA -0.213 4.127 4.340 0.000 0.000 0.245 43 R C 1.905 178.131 176.300 -0.124 0.000 1.137 43 R CA 1.756 57.698 56.100 -0.264 0.000 0.947 43 R CB -1.564 28.393 30.300 -0.571 0.000 0.865 43 R HN 0.606 nan 8.270 nan 0.000 0.437 44 F N 2.202 121.959 119.950 -0.322 0.000 2.027 44 F HA -0.290 4.237 4.527 0.000 0.000 0.297 44 F C 2.535 178.190 175.800 -0.243 0.000 1.129 44 F CA 1.875 59.555 58.000 -0.534 0.000 1.195 44 F CB -0.661 37.856 39.000 -0.805 0.000 0.960 44 F HN 0.059 nan 8.300 nan 0.000 0.485 45 Q N 0.044 119.629 119.800 -0.359 0.000 2.096 45 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 45 Q C 2.021 177.870 176.000 -0.253 0.000 0.982 45 Q CA 1.634 57.227 55.803 -0.350 0.000 0.850 45 Q CB -0.417 28.248 28.738 -0.121 0.000 0.901 45 Q HN 0.550 nan 8.270 nan 0.000 0.422 46 N N 0.870 119.470 118.700 -0.167 0.000 2.018 46 N HA -0.205 4.535 4.740 0.000 0.000 0.196 46 N C 1.754 177.212 175.510 -0.088 0.000 1.043 46 N CA 1.651 54.639 53.050 -0.104 0.000 0.856 46 N CB -0.590 37.847 38.487 -0.084 0.000 1.042 46 N HN 0.240 nan 8.380 nan 0.000 0.423 47 A N 0.877 123.646 122.820 -0.084 0.000 1.940 47 A HA -0.145 4.175 4.320 0.000 0.000 0.219 47 A C 2.756 180.313 177.584 -0.043 0.000 1.176 47 A CA 1.318 53.344 52.037 -0.018 0.000 0.631 47 A CB -1.080 17.958 19.000 0.064 0.000 0.814 47 A HN 0.463 nan 8.150 nan 0.000 0.446 48 C N -1.011 118.160 119.300 -0.216 0.000 2.432 48 C HA -0.085 4.375 4.460 0.000 0.000 0.277 48 C C 2.817 177.759 174.990 -0.079 0.000 1.249 48 C CA 1.161 60.066 59.018 -0.188 0.000 1.725 48 C CB -1.261 26.168 27.740 -0.518 0.000 2.028 48 C HN 0.610 nan 8.230 nan 0.000 0.477 49 R N 0.292 120.733 120.500 -0.099 0.000 2.241 49 R HA -0.097 4.243 4.340 0.000 0.000 0.224 49 R C 1.220 177.530 176.300 0.017 0.000 1.101 49 R CA 0.932 57.006 56.100 -0.044 0.000 0.995 49 R CB -0.302 29.971 30.300 -0.045 0.000 0.870 49 R HN 0.581 nan 8.270 nan 0.000 0.463 50 D N -0.379 120.045 120.400 0.040 0.000 2.328 50 D HA 0.035 4.675 4.640 0.000 0.000 0.226 50 D C 0.732 177.145 176.300 0.188 0.000 1.066 50 D CA 0.561 54.625 54.000 0.107 0.000 0.861 50 D CB 0.513 41.365 40.800 0.087 0.000 0.912 50 D HN 0.390 nan 8.370 nan 0.000 0.521 51 G N 2.244 111.118 108.800 0.123 0.000 2.198 51 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 51 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 51 G C 0.266 175.172 174.900 0.010 0.000 1.025 51 G CA 0.678 45.787 45.100 0.014 0.000 0.769 51 G HN 0.523 nan 8.290 nan 0.000 0.507 52 R N -2.364 118.181 120.500 0.075 0.000 2.734 52 R HA 0.862 5.202 4.340 0.000 0.000 0.271 52 R C -0.835 175.464 176.300 -0.002 0.000 1.021 52 R CA -0.222 55.754 56.100 -0.208 0.000 0.893 52 R CB 1.505 31.777 30.300 -0.047 0.000 1.244 52 R HN 0.915 nan 8.270 nan 0.000 0.464 53 S N -0.208 115.439 115.700 -0.088 0.000 2.645 53 S HA 0.244 4.714 4.470 0.000 0.000 0.268 53 S C -1.984 172.653 174.600 0.063 0.000 1.110 53 S CA -0.839 57.462 58.200 0.168 0.000 0.823 53 S CB 1.608 65.043 63.200 0.391 0.000 1.091 53 S HN 0.710 nan 8.310 nan 0.000 0.466 54 E N 1.106 121.408 120.200 0.171 0.000 2.199 54 E HA 0.707 5.057 4.350 0.000 0.000 0.265 54 E C -1.128 175.451 176.600 -0.035 0.000 0.882 54 E CA -0.483 55.901 56.400 -0.027 0.000 0.759 54 E CB 1.993 31.633 29.700 -0.099 0.000 1.148 54 E HN 0.497 nan 8.360 nan 0.000 0.412 55 I N 1.484 121.958 120.570 -0.159 0.000 2.769 55 I HA 0.621 4.791 4.170 0.000 0.000 0.298 55 I C -0.905 175.088 176.117 -0.207 0.000 1.128 55 I CA -0.973 60.225 61.300 -0.171 0.000 1.031 55 I CB 2.173 40.033 38.000 -0.234 0.000 1.235 55 I HN 0.542 nan 8.210 nan 0.000 0.423 56 A N 4.217 126.941 122.820 -0.159 0.000 2.350 56 A HA 0.751 5.071 4.320 0.000 0.000 0.324 56 A C -1.206 176.307 177.584 -0.119 0.000 1.118 56 A CA -0.365 51.611 52.037 -0.101 0.000 0.783 56 A CB 0.585 19.561 19.000 -0.040 0.000 1.236 56 A HN 0.520 nan 8.150 nan 0.000 0.457 57 F N 2.843 122.833 119.950 0.067 0.000 2.439 57 F HA 0.196 4.723 4.527 0.000 0.000 0.356 57 F C 1.610 177.419 175.800 0.016 0.000 1.161 57 F CA 0.097 58.130 58.000 0.055 0.000 1.151 57 F CB 0.820 39.848 39.000 0.046 0.000 1.222 57 F HN 0.394 nan 8.300 nan 0.000 0.558 58 V N 3.355 123.337 119.914 0.114 0.000 2.250 58 V HA -0.418 3.702 4.120 0.000 0.000 0.250 58 V C 2.363 178.495 176.094 0.063 0.000 1.060 58 V CA 2.389 64.726 62.300 0.062 0.000 1.030 58 V CB -1.074 30.764 31.823 0.025 0.000 0.643 58 V HN 0.901 nan 8.190 nan 0.000 0.445 59 A N 0.553 123.413 122.820 0.068 0.000 1.908 59 A HA -0.255 4.065 4.320 0.000 0.000 0.218 59 A C 2.425 180.032 177.584 0.037 0.000 1.181 59 A CA 2.906 54.967 52.037 0.040 0.000 0.627 59 A CB -0.934 18.081 19.000 0.025 0.000 0.818 59 A HN 0.691 nan 8.150 nan 0.000 0.445 60 T N -5.014 109.573 114.554 0.055 0.000 3.057 60 T HA 0.401 4.751 4.350 0.000 0.000 0.254 60 T C 1.426 176.164 174.700 0.065 0.000 1.094 60 T CA 1.116 63.241 62.100 0.042 0.000 1.088 60 T CB 0.111 68.987 68.868 0.014 0.000 0.934 60 T HN 1.798 nan 8.240 nan 0.000 0.497 61 G N 1.251 110.103 108.800 0.087 0.000 2.136 61 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 61 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 61 G C 0.097 175.061 174.900 0.107 0.000 0.989 61 G CA 0.151 45.297 45.100 0.076 0.000 0.682 61 G HN 0.680 nan 8.290 nan 0.000 0.522 62 T N 1.950 116.610 114.554 0.177 0.000 2.727 62 T HA 0.348 4.698 4.350 0.000 0.000 0.295 62 T C 0.574 175.410 174.700 0.227 0.000 0.915 62 T CA -0.183 62.053 62.100 0.228 0.000 1.066 62 T CB 0.442 69.488 68.868 0.297 0.000 0.891 62 T HN 0.397 nan 8.240 nan 0.000 0.516 63 N N 3.485 122.261 118.700 0.126 0.000 2.508 63 N HA 0.570 5.310 4.740 0.000 0.000 0.285 63 N C -0.870 174.671 175.510 0.052 0.000 1.144 63 N CA -0.488 52.591 53.050 0.049 0.000 0.978 63 N CB 1.332 39.818 38.487 -0.002 0.000 1.180 63 N HN 0.394 nan 8.380 nan 0.000 0.484 64 L N 0.776 121.979 121.223 -0.034 0.000 2.482 64 L HA 0.280 4.620 4.340 0.000 0.000 0.263 64 L C -0.645 176.134 176.870 -0.151 0.000 0.957 64 L CA -0.631 54.171 54.840 -0.064 0.000 0.836 64 L CB 2.272 44.287 42.059 -0.074 0.000 1.324 64 L HN 0.386 nan 8.230 nan 0.000 0.406 65 S N 2.760 118.385 115.700 -0.125 0.000 2.489 65 S HA 0.740 5.210 4.470 0.000 0.000 0.291 65 S C -0.483 173.992 174.600 -0.208 0.000 1.151 65 S CA -0.514 57.596 58.200 -0.150 0.000 1.082 65 S CB 1.192 64.329 63.200 -0.104 0.000 1.019 65 S HN 0.301 nan 8.310 nan 0.000 0.492 66 L N 2.778 123.808 121.223 -0.321 0.000 2.342 66 L HA 0.559 4.899 4.340 0.000 0.000 0.271 66 L C -0.264 176.226 176.870 -0.634 0.000 1.008 66 L CA -0.740 53.816 54.840 -0.473 0.000 0.818 66 L CB 1.443 43.120 42.059 -0.636 0.000 1.296 66 L HN 0.404 nan 8.230 nan 0.000 0.427 67 Q N 2.706 122.210 119.800 -0.494 0.000 2.309 67 Q HA 0.372 4.712 4.340 0.000 0.000 0.270 67 Q C -1.316 174.500 176.000 -0.307 0.000 1.023 67 Q CA -0.283 55.335 55.803 -0.307 0.000 0.758 67 Q CB 2.209 30.985 28.738 0.064 0.000 1.247 67 Q HN 0.478 nan 8.270 nan 0.000 0.455 68 F N 3.306 123.115 119.950 -0.236 0.000 2.560 68 F HA 0.399 4.926 4.527 0.000 0.000 0.338 68 F C -0.339 174.925 175.800 -0.894 0.000 1.201 68 F CA -0.355 57.452 58.000 -0.323 0.000 1.291 68 F CB -0.107 38.764 39.000 -0.215 0.000 1.627 68 F HN 0.333 nan 8.300 nan 0.000 0.588 69 F N 0.422 120.219 119.950 -0.255 0.000 2.664 69 F HA 0.578 5.105 4.527 0.000 0.000 0.317 69 F C -2.368 172.977 175.800 -0.759 0.000 1.108 69 F CA -2.595 55.059 58.000 -0.577 0.000 0.957 69 F CB 1.241 40.091 39.000 -0.251 0.000 1.365 69 F HN -0.148 nan 8.300 nan 0.000 0.475 81 P HA 0.502 nan 4.420 nan 0.000 0.274 81 P C -0.496 176.840 177.300 0.059 0.000 1.246 81 P CA -0.411 62.682 63.100 -0.012 0.000 0.795 81 P CB 0.876 32.484 31.700 -0.152 0.000 1.006 82 S N -0.152 115.609 115.700 0.101 0.000 2.690 82 S HA 0.293 4.763 4.470 0.000 0.000 0.291 82 S C 1.136 175.793 174.600 0.095 0.000 1.138 82 S CA -0.636 57.641 58.200 0.128 0.000 1.013 82 S CB 1.476 64.804 63.200 0.214 0.000 1.053 82 S HN 0.353 nan 8.310 nan 0.000 0.539 83 R N 1.268 121.800 120.500 0.054 0.000 2.193 83 R HA 0.007 4.347 4.340 0.000 0.000 0.229 83 R C 2.001 178.298 176.300 -0.004 0.000 1.110 83 R CA 2.006 58.114 56.100 0.014 0.000 0.988 83 R CB -0.615 29.685 30.300 -0.000 0.000 0.871 83 R HN 0.885 nan 8.270 nan 0.000 0.458 84 E N -1.433 118.774 120.200 0.012 0.000 2.106 84 E HA -0.197 4.153 4.350 0.000 0.000 0.192 84 E C 0.872 177.311 176.600 -0.267 0.000 0.984 84 E CA 1.140 57.476 56.400 -0.106 0.000 0.806 84 E CB -0.010 29.638 29.700 -0.087 0.000 0.750 84 E HN 0.472 nan 8.360 nan 0.000 0.458 85 Y N -0.782 119.515 120.300 -0.005 0.000 2.441 85 Y HA 0.148 4.698 4.550 0.000 0.000 0.288 85 Y C 0.514 176.327 175.900 -0.145 0.000 1.118 85 Y CA 0.151 58.241 58.100 -0.017 0.000 1.215 85 Y CB 1.102 39.560 38.460 -0.004 0.000 1.118 85 Y HN -0.191 nan 8.280 nan 0.000 0.547 86 V N 1.512 121.403 119.914 -0.038 0.000 2.289 86 V HA 0.178 4.298 4.120 0.000 0.000 0.272 86 V C -1.139 174.915 176.094 -0.066 0.000 1.026 86 V CA -0.843 61.359 62.300 -0.163 0.000 0.807 86 V CB 0.926 32.644 31.823 -0.177 0.000 1.044 86 V HN 0.045 nan 8.190 nan 0.000 0.443 87 D N 3.839 124.223 120.400 -0.027 0.000 2.396 87 D HA 0.356 4.996 4.640 0.000 0.000 0.225 87 D C 0.603 176.921 176.300 0.030 0.000 1.121 87 D CA -0.108 53.893 54.000 0.002 0.000 0.853 87 D CB 1.771 42.573 40.800 0.003 0.000 1.043 87 D HN 0.366 nan 8.370 nan 0.000 0.500 88 L N 2.819 124.043 121.223 0.003 0.000 2.463 88 L HA 0.081 4.421 4.340 0.000 0.000 0.219 88 L C 1.857 178.727 176.870 -0.000 0.000 1.088 88 L CA 0.218 55.067 54.840 0.014 0.000 0.849 88 L CB 0.337 42.395 42.059 -0.002 0.000 1.012 88 L HN 0.374 nan 8.230 nan 0.000 0.468 89 E N 0.287 120.471 120.200 -0.027 0.000 2.004 89 E HA -0.222 4.128 4.350 0.000 0.000 0.193 89 E C 1.656 178.209 176.600 -0.078 0.000 0.985 89 E CA 0.758 57.131 56.400 -0.045 0.000 0.832 89 E CB -0.192 29.479 29.700 -0.049 0.000 0.787 89 E HN 0.162 nan 8.360 nan 0.000 0.466 90 R N 1.328 121.752 120.500 -0.126 0.000 2.506 90 R HA -0.325 4.016 4.340 0.000 0.000 0.216 90 R C 0.320 176.490 176.300 -0.216 0.000 0.900 90 R CA 2.364 58.332 56.100 -0.221 0.000 0.778 90 R CB -0.239 29.825 30.300 -0.393 0.000 0.885 90 R HN 0.310 nan 8.270 nan 0.000 0.408 91 E N -1.482 118.620 120.200 -0.162 0.000 2.321 91 E HA 0.532 4.882 4.350 0.000 0.000 0.278 91 E C -1.787 174.799 176.600 -0.022 0.000 0.902 91 E CA -0.186 56.154 56.400 -0.100 0.000 0.758 91 E CB 1.856 31.489 29.700 -0.112 0.000 1.213 91 E HN 0.446 nan 8.360 nan 0.000 0.426 92 A N 2.011 124.815 122.820 -0.026 0.000 2.302 92 A HA 0.683 5.003 4.320 0.000 0.000 0.285 92 A C 1.079 178.667 177.584 0.007 0.000 1.105 92 A CA 0.456 52.491 52.037 -0.003 0.000 0.816 92 A CB 0.506 19.499 19.000 -0.011 0.000 1.067 92 A HN 1.241 nan 8.150 nan 0.000 0.489 93 G N 0.215 109.032 108.800 0.029 0.000 2.241 93 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 93 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 93 G C 0.089 175.034 174.900 0.075 0.000 0.998 93 G CA 0.657 45.781 45.100 0.039 0.000 0.621 93 G HN 1.464 nan 8.290 nan 0.000 0.519 94 K N -1.007 119.450 120.400 0.096 0.000 2.532 94 K HA 0.792 5.112 4.320 0.000 0.000 0.265 94 K C -1.366 175.371 176.600 0.228 0.000 0.948 94 K CA -0.982 55.406 56.287 0.168 0.000 0.842 94 K CB 2.980 35.559 32.500 0.133 0.000 1.392 94 K HN 0.568 nan 8.250 nan 0.000 0.436 95 V N 2.378 122.446 119.914 0.256 0.000 2.547 95 V HA 0.442 4.562 4.120 0.000 0.000 0.299 95 V C -1.611 174.633 176.094 0.251 0.000 1.040 95 V CA -0.537 61.910 62.300 0.246 0.000 0.913 95 V CB 0.918 32.839 31.823 0.163 0.000 0.992 95 V HN 0.679 nan 8.190 nan 0.000 0.449 96 Y N 6.271 126.620 120.300 0.082 0.000 2.331 96 Y HA 0.664 5.214 4.550 0.000 0.000 0.338 96 Y C 0.107 176.009 175.900 0.003 0.000 0.992 96 Y CA -0.430 57.727 58.100 0.096 0.000 1.121 96 Y CB 1.525 40.014 38.460 0.049 0.000 1.184 96 Y HN 0.480 nan 8.280 nan 0.000 0.469 97 L N 3.524 124.811 121.223 0.106 0.000 2.319 97 L HA 0.673 5.013 4.340 0.000 0.000 0.267 97 L C -0.598 176.393 176.870 0.202 0.000 1.011 97 L CA -1.095 53.750 54.840 0.008 0.000 0.818 97 L CB 2.224 44.234 42.059 -0.082 0.000 1.316 97 L HN 0.406 nan 8.230 nan 0.000 0.432 98 K N 1.241 121.797 120.400 0.261 0.000 2.513 98 K HA 0.838 5.158 4.320 0.000 0.000 0.251 98 K C -1.911 175.101 176.600 0.687 0.000 0.939 98 K CA -0.514 55.987 56.287 0.357 0.000 0.793 98 K CB 2.213 34.706 32.500 -0.012 0.000 1.241 98 K HN 0.717 nan 8.250 nan 0.000 0.431 99 A N 5.277 128.488 122.820 0.651 0.000 2.476 99 A HA 0.475 4.795 4.320 0.000 0.000 0.280 99 A C -2.884 174.934 177.584 0.390 0.000 1.081 99 A CA -1.250 51.108 52.037 0.535 0.000 0.753 99 A CB 1.273 20.515 19.000 0.403 0.000 1.248 99 A HN 0.465 nan 8.150 nan 0.000 0.424 100 P HA 0.617 nan 4.420 nan 0.000 0.282 100 P C -0.553 176.843 177.300 0.160 0.000 1.249 100 P CA -0.151 63.081 63.100 0.218 0.000 0.806 100 P CB 1.505 33.320 31.700 0.191 0.000 0.984 101 M N 0.916 120.602 119.600 0.142 0.000 2.895 101 M HA 0.465 4.945 4.480 0.000 0.000 0.271 101 M C -2.044 174.327 176.300 0.119 0.000 1.174 101 M CA -0.967 54.405 55.300 0.120 0.000 0.816 101 M CB 1.482 34.164 32.600 0.137 0.000 1.647 101 M HN 0.020 nan 8.290 nan 0.000 0.506 102 I N 2.914 123.549 120.570 0.109 0.000 2.330 102 I HA 0.335 4.505 4.170 0.000 0.000 0.286 102 I C -1.142 175.076 176.117 0.169 0.000 1.025 102 I CA -0.801 60.571 61.300 0.120 0.000 1.197 102 I CB 1.521 39.571 38.000 0.084 0.000 1.358 102 I HN 0.490 nan 8.210 nan 0.000 0.467 103 L N 8.362 129.743 121.223 0.262 0.000 2.255 103 L HA 0.440 4.780 4.340 0.000 0.000 0.289 103 L C 0.392 177.495 176.870 0.388 0.000 1.046 103 L CA 0.122 55.169 54.840 0.346 0.000 0.816 103 L CB 0.034 42.406 42.059 0.521 0.000 1.197 103 L HN 0.513 nan 8.230 nan 0.000 0.427 104 N N 4.401 123.228 118.700 0.212 0.000 2.727 104 N HA -0.215 4.525 4.740 0.000 0.000 0.249 104 N C 0.959 176.602 175.510 0.221 0.000 1.048 104 N CA 1.297 54.445 53.050 0.164 0.000 0.714 104 N CB -1.321 37.227 38.487 0.102 0.000 0.959 104 N HN 1.183 nan 8.380 nan 0.000 0.544 105 G N -2.528 106.377 108.800 0.175 0.000 2.159 105 G HA2 -0.205 3.755 3.960 0.000 0.000 0.256 105 G HA3 -0.205 3.755 3.960 0.000 0.000 0.256 105 G C -0.001 174.991 174.900 0.155 0.000 0.977 105 G CA 0.773 45.959 45.100 0.142 0.000 0.652 105 G HN 1.392 nan 8.290 nan 0.000 0.531 106 V N -0.728 119.306 119.914 0.201 0.000 2.588 106 V HA 0.702 4.822 4.120 0.000 0.000 0.304 106 V C 0.534 176.696 176.094 0.113 0.000 1.042 106 V CA -0.788 61.600 62.300 0.146 0.000 0.877 106 V CB 1.592 33.454 31.823 0.065 0.000 0.996 106 V HN 0.629 nan 8.190 nan 0.000 0.425 107 C N 6.731 126.039 119.300 0.013 0.000 2.629 107 C HA 0.633 5.093 4.460 0.000 0.000 0.410 107 C C 0.562 175.447 174.990 -0.175 0.000 1.339 107 C CA 0.308 59.276 59.018 -0.082 0.000 1.810 107 C CB -0.775 26.858 27.740 -0.178 0.000 2.549 107 C HN 1.138 nan 8.230 nan 0.000 0.589 108 V N 2.838 122.732 119.914 -0.034 0.000 3.182 108 V HA 0.766 4.886 4.120 0.000 0.000 0.308 108 V C -0.852 175.285 176.094 0.071 0.000 1.240 108 V CA -0.868 61.415 62.300 -0.029 0.000 1.063 108 V CB 1.991 33.907 31.823 0.155 0.000 1.076 108 V HN 0.643 nan 8.190 nan 0.000 0.446 109 I N 0.940 121.569 120.570 0.099 0.000 2.498 109 I HA 0.423 4.593 4.170 0.000 0.000 0.290 109 I C -1.520 174.761 176.117 0.274 0.000 1.032 109 I CA -0.245 61.167 61.300 0.187 0.000 1.073 109 I CB 2.274 40.342 38.000 0.114 0.000 1.251 109 I HN 0.923 nan 8.210 nan 0.000 0.426 110 W N 7.596 129.016 121.300 0.199 0.000 2.335 110 W HA 0.478 5.138 4.660 0.000 0.000 0.307 110 W C -0.906 175.734 176.519 0.201 0.000 1.117 110 W CA -0.408 57.079 57.345 0.236 0.000 1.228 110 W CB 0.909 30.519 29.460 0.250 0.000 1.240 110 W HN 0.286 nan 8.180 nan 0.000 0.468 111 K N 5.310 125.450 120.400 -0.433 0.000 2.426 111 K HA 0.785 5.105 4.320 0.000 0.000 0.254 111 K C -0.234 175.859 176.600 -0.845 0.000 0.936 111 K CA -0.852 55.201 56.287 -0.391 0.000 0.801 111 K CB 1.973 34.390 32.500 -0.138 0.000 1.139 111 K HN 0.661 nan 8.250 nan 0.000 0.424 112 G N 1.946 110.305 108.800 -0.734 0.000 2.559 112 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 112 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 112 G C -2.110 172.613 174.900 -0.296 0.000 1.424 112 G CA -0.925 43.778 45.100 -0.661 0.000 0.786 112 G HN 0.573 nan 8.290 nan 0.000 0.485 113 W N -0.535 120.545 121.300 -0.366 0.000 2.882 113 W HA 0.850 5.510 4.660 0.000 0.000 0.345 113 W C -1.896 174.517 176.519 -0.177 0.000 1.125 113 W CA -1.564 55.497 57.345 -0.473 0.000 1.167 113 W CB 1.312 30.105 29.460 -1.112 0.000 1.431 113 W HN 0.474 nan 8.180 nan 0.000 0.543 114 I N 2.107 122.857 120.570 0.301 0.000 2.569 114 I HA 0.043 4.213 4.170 0.000 0.000 0.290 114 I C -0.416 175.893 176.117 0.320 0.000 1.088 114 I CA -0.579 60.844 61.300 0.207 0.000 1.047 114 I CB 2.205 40.231 38.000 0.045 0.000 1.237 114 I HN 0.335 nan 8.210 nan 0.000 0.421 115 D N 6.905 127.496 120.400 0.318 0.000 2.363 115 D HA 0.081 4.721 4.640 0.000 0.000 0.263 115 D C 0.919 177.277 176.300 0.097 0.000 1.258 115 D CA 0.170 54.309 54.000 0.231 0.000 0.907 115 D CB 1.085 42.026 40.800 0.235 0.000 1.107 115 D HN 0.458 nan 8.370 nan 0.000 0.495 116 L N 2.954 124.246 121.223 0.115 0.000 2.642 116 L HA -0.134 4.206 4.340 0.000 0.000 0.236 116 L C 2.239 179.139 176.870 0.050 0.000 1.169 116 L CA 0.616 55.515 54.840 0.099 0.000 0.851 116 L CB -0.251 41.886 42.059 0.129 0.000 0.968 116 L HN 0.493 nan 8.230 nan 0.000 0.453 117 Q N 0.128 119.969 119.800 0.068 0.000 2.481 117 Q HA 0.022 4.362 4.340 0.000 0.000 0.219 117 Q C 2.195 178.302 176.000 0.178 0.000 0.920 117 Q CA 0.425 56.289 55.803 0.102 0.000 0.915 117 Q CB 0.416 29.210 28.738 0.094 0.000 1.057 117 Q HN 0.448 nan 8.270 nan 0.000 0.581 118 R N 0.136 120.711 120.500 0.126 0.000 2.153 118 R HA 0.151 4.491 4.340 0.000 0.000 0.218 118 R C 1.035 177.408 176.300 0.122 0.000 1.072 118 R CA 0.602 56.777 56.100 0.124 0.000 0.990 118 R CB 0.197 30.544 30.300 0.079 0.000 0.889 118 R HN 0.183 nan 8.270 nan 0.000 0.452 119 L N 1.491 122.714 121.223 -0.000 0.000 4.406 119 L HA -0.203 4.137 4.340 0.000 0.000 0.406 119 L C -0.859 175.938 176.870 -0.121 0.000 1.133 119 L CA 0.595 55.338 54.840 -0.163 0.000 0.974 119 L CB -1.617 40.405 42.059 -0.062 0.000 2.152 119 L HN 0.427 nan 8.230 nan 0.000 0.736 120 D N -1.276 119.083 120.400 -0.069 0.000 2.614 120 D HA 0.857 5.497 4.640 0.000 0.000 0.264 120 D C 0.450 176.642 176.300 -0.179 0.000 1.092 120 D CA 0.208 54.152 54.000 -0.093 0.000 1.071 120 D CB 1.959 42.729 40.800 -0.049 0.000 1.443 120 D HN 0.020 nan 8.370 nan 0.000 0.528 121 G N -1.476 107.118 108.800 -0.344 0.000 2.539 121 G HA2 0.438 4.398 3.960 0.000 0.000 0.138 121 G HA3 0.438 4.398 3.960 0.000 0.000 0.138 121 G C -1.555 172.782 174.900 -0.938 0.000 1.148 121 G CA -0.583 43.974 45.100 -0.904 0.000 1.057 121 G HN 0.443 nan 8.290 nan 0.000 0.511 122 M N 0.220 118.989 119.600 -1.386 0.000 2.484 122 M HA 0.741 5.221 4.480 0.000 0.000 0.289 122 M C -0.077 175.809 176.300 -0.691 0.000 1.206 122 M CA -0.325 54.493 55.300 -0.804 0.000 0.892 122 M CB 1.254 33.504 32.600 -0.583 0.000 1.712 122 M HN 1.677 nan 8.290 nan 0.000 0.462 123 G N 0.733 109.314 108.800 -0.365 0.000 2.506 123 G HA2 0.758 4.718 3.960 0.000 0.000 0.292 123 G HA3 0.758 4.718 3.960 0.000 0.000 0.292 123 G C -1.545 173.285 174.900 -0.116 0.000 1.425 123 G CA -0.332 44.501 45.100 -0.444 0.000 0.788 123 G HN 1.269 nan 8.290 nan 0.000 0.490 124 C N -1.520 117.632 119.300 -0.246 0.000 3.284 124 C HA 0.854 5.314 4.460 0.000 0.000 0.348 124 C C -1.556 173.405 174.990 -0.048 0.000 1.448 124 C CA -1.027 57.980 59.018 -0.018 0.000 1.223 124 C CB 0.630 28.347 27.740 -0.039 0.000 1.588 124 C HN 0.848 nan 8.230 nan 0.000 0.451 125 L N 1.635 122.908 121.223 0.083 0.000 2.322 125 L HA 0.716 5.056 4.340 0.000 0.000 0.279 125 L C 0.059 177.114 176.870 0.308 0.000 1.036 125 L CA 0.446 55.440 54.840 0.257 0.000 0.807 125 L CB 1.274 43.558 42.059 0.376 0.000 1.226 125 L HN 0.903 nan 8.230 nan 0.000 0.433 126 E N 1.827 122.157 120.200 0.216 0.000 2.234 126 E HA 0.242 4.592 4.350 0.000 0.000 0.266 126 E C -1.444 175.042 176.600 -0.190 0.000 0.877 126 E CA -0.842 55.621 56.400 0.105 0.000 0.758 126 E CB 1.686 31.419 29.700 0.056 0.000 1.170 126 E HN 0.355 nan 8.360 nan 0.000 0.415 127 F N 3.550 123.054 119.950 -0.742 0.000 2.543 127 F HA 0.053 4.580 4.527 0.000 0.000 0.375 127 F C 0.307 175.873 175.800 -0.390 0.000 1.075 127 F CA -0.076 57.346 58.000 -0.963 0.000 1.225 127 F CB 0.591 39.012 39.000 -0.965 0.000 1.099 127 F HN 0.297 nan 8.300 nan 0.000 0.561 128 D N 5.694 125.576 120.400 -0.862 0.000 2.564 128 D HA 0.022 4.662 4.640 0.000 0.000 0.226 128 D C 1.127 176.895 176.300 -0.887 0.000 1.149 128 D CA -0.003 53.626 54.000 -0.618 0.000 0.994 128 D CB 0.126 40.723 40.800 -0.339 0.000 1.029 128 D HN 0.851 nan 8.370 nan 0.000 0.517 129 E N 2.282 122.002 120.200 -0.800 0.000 2.118 129 E HA -0.237 4.113 4.350 0.000 0.000 0.195 129 E C 1.239 177.688 176.600 -0.251 0.000 0.992 129 E CA 0.940 57.028 56.400 -0.519 0.000 0.804 129 E CB 0.150 29.826 29.700 -0.041 0.000 0.741 129 E HN 0.526 nan 8.360 nan 0.000 0.458 130 E N 0.396 120.488 120.200 -0.180 0.000 2.012 130 E HA -0.230 4.120 4.350 0.000 0.000 0.197 130 E C 2.300 178.834 176.600 -0.109 0.000 1.007 130 E CA 1.042 57.382 56.400 -0.099 0.000 0.816 130 E CB 0.005 29.668 29.700 -0.063 0.000 0.762 130 E HN 0.187 nan 8.360 nan 0.000 0.451 131 R N 0.064 120.484 120.500 -0.133 0.000 2.119 131 R HA -0.185 4.155 4.340 0.000 0.000 0.246 131 R C 2.240 178.469 176.300 -0.119 0.000 1.146 131 R CA 1.227 57.263 56.100 -0.107 0.000 0.962 131 R CB -1.049 29.185 30.300 -0.110 0.000 0.863 131 R HN 0.274 nan 8.270 nan 0.000 0.442 132 A N 1.268 123.963 122.820 -0.208 0.000 1.883 132 A HA -0.237 4.083 4.320 0.000 0.000 0.217 132 A C 2.161 179.718 177.584 -0.046 0.000 1.186 132 A CA 1.645 53.596 52.037 -0.143 0.000 0.624 132 A CB -0.544 18.327 19.000 -0.215 0.000 0.822 132 A HN 0.422 nan 8.150 nan 0.000 0.444 133 Q N -0.817 118.958 119.800 -0.042 0.000 2.226 133 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 133 Q C 2.045 178.041 176.000 -0.007 0.000 0.975 133 Q CA 1.488 57.287 55.803 -0.005 0.000 0.866 133 Q CB -0.145 28.593 28.738 -0.000 0.000 0.915 133 Q HN 0.802 nan 8.270 nan 0.000 0.440 134 Q N -0.082 119.707 119.800 -0.019 0.000 2.435 134 Q HA -0.019 4.321 4.340 0.000 0.000 0.207 134 Q C 0.336 176.333 176.000 -0.005 0.000 0.956 134 Q CA 0.269 56.066 55.803 -0.011 0.000 0.917 134 Q CB 0.364 29.094 28.738 -0.014 0.000 0.997 134 Q HN 0.222 nan 8.270 nan 0.000 0.497 135 E N 0.000 120.196 120.200 -0.006 0.000 2.725 135 E HA 0.000 4.350 4.350 0.000 0.000 0.291 135 E CA 0.000 56.402 56.400 0.003 0.000 0.976 135 E CB 0.000 29.703 29.700 0.005 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440