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 3p2a_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXNTVCTAC XATNRLPEER IDDGAKCGRC GHSLFDGEVI NATAETLDKL DATA SEQUENCE LQDDLPXVID FWAPWCGPCR SFAPIFAETA AERAGKVRFV KVNTEAEPAL DATA SEQUENCE STRFRIRSIP TIXLYRNGKX IDXLNGAVPK APFDNWLDEQ LSRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.519 175.510 0.015 0.000 1.280 -1 N CA 0.000 53.056 53.050 0.010 0.000 0.885 -1 N CB 0.000 38.492 38.487 0.009 0.000 1.341 3 T N 0.132 114.709 114.554 0.039 0.000 2.906 3 T HA 0.752 5.103 4.350 0.003 0.000 0.295 3 T C -1.265 173.437 174.700 0.003 0.000 1.075 3 T CA -0.424 61.697 62.100 0.035 0.000 1.005 3 T CB 1.155 70.054 68.868 0.051 0.000 1.136 3 T HN 0.103 nan 8.240 nan 0.000 0.498 4 V N 2.336 122.252 119.914 0.003 0.000 2.483 4 V HA 0.400 4.521 4.120 0.003 0.000 0.295 4 V C 0.576 176.660 176.094 -0.017 0.000 1.035 4 V CA -1.000 61.296 62.300 -0.006 0.000 0.896 4 V CB 1.359 33.184 31.823 0.003 0.000 0.986 4 V HN 1.104 nan 8.190 nan 0.000 0.447 5 C N 3.958 123.246 119.300 -0.020 0.000 2.555 5 C HA 0.182 4.644 4.460 0.003 0.000 0.385 5 C C 1.966 176.922 174.990 -0.056 0.000 1.296 5 C CA 0.242 59.255 59.018 -0.008 0.000 1.757 5 C CB -0.228 27.509 27.740 -0.005 0.000 2.445 5 C HN 1.032 nan 8.230 nan 0.000 0.571 6 T N 3.888 118.411 114.554 -0.052 0.000 3.163 6 T HA 0.063 4.415 4.350 0.003 0.000 0.260 6 T C 1.474 176.020 174.700 -0.257 0.000 1.156 6 T CA 1.473 63.519 62.100 -0.090 0.000 1.072 6 T CB 0.003 68.894 68.868 0.037 0.000 0.937 6 T HN 0.926 nan 8.240 nan 0.000 0.528 7 A N -0.149 122.395 122.820 -0.460 0.000 1.944 7 A HA 0.299 4.621 4.320 0.003 0.000 0.207 7 A C 1.472 178.938 177.584 -0.197 0.000 1.265 7 A CA 0.451 52.236 52.037 -0.421 0.000 0.712 7 A CB -0.329 18.275 19.000 -0.660 0.000 0.915 7 A HN 0.679 nan 8.150 nan 0.000 0.470 11 T N 1.289 115.840 114.554 -0.005 0.000 2.897 11 T HA 0.528 4.880 4.350 0.003 0.000 0.294 11 T C -0.283 174.416 174.700 -0.003 0.000 1.004 11 T CA -0.293 61.806 62.100 -0.001 0.000 1.106 11 T CB 0.094 68.965 68.868 0.005 0.000 0.949 11 T HN 0.536 nan 8.240 nan 0.000 0.520 12 N N 3.423 122.120 118.700 -0.005 0.000 2.399 12 N HA 0.269 5.010 4.740 0.003 0.000 0.284 12 N C -0.946 174.569 175.510 0.008 0.000 1.025 12 N CA -0.655 52.392 53.050 -0.006 0.000 0.885 12 N CB 2.155 40.624 38.487 -0.030 0.000 1.339 12 N HN 0.606 nan 8.380 nan 0.000 0.487 13 R N 3.107 123.615 120.500 0.014 0.000 2.216 13 R HA 0.439 4.781 4.340 0.003 0.000 0.332 13 R C -0.742 175.577 176.300 0.031 0.000 1.056 13 R CA -0.001 56.112 56.100 0.023 0.000 0.901 13 R CB 0.332 30.643 30.300 0.019 0.000 1.039 13 R HN 0.479 nan 8.270 nan 0.000 0.456 14 L N 5.488 126.739 121.223 0.047 0.000 2.333 14 L HA 0.641 4.983 4.340 0.003 0.000 0.263 14 L C -1.973 174.931 176.870 0.057 0.000 1.014 14 L CA -2.587 52.292 54.840 0.064 0.000 0.820 14 L CB 2.177 44.304 42.059 0.113 0.000 1.352 14 L HN 0.594 nan 8.230 nan 0.000 0.421 15 P HA 0.033 nan 4.420 nan 0.000 0.271 15 P C 0.124 177.447 177.300 0.039 0.000 1.216 15 P CA -0.084 63.038 63.100 0.038 0.000 0.776 15 P CB 1.095 32.813 31.700 0.029 0.000 0.881 16 E N 1.312 121.528 120.200 0.027 0.000 2.058 16 E HA -0.206 4.146 4.350 0.003 0.000 0.194 16 E C -0.123 176.480 176.600 0.006 0.000 0.997 16 E CA 1.210 57.622 56.400 0.020 0.000 0.801 16 E CB 0.215 29.923 29.700 0.013 0.000 0.746 16 E HN 0.498 nan 8.360 nan 0.000 0.450 17 E N 0.298 120.499 120.200 0.001 0.000 2.081 17 E HA 0.225 4.576 4.350 0.003 0.000 0.276 17 E C -1.052 175.543 176.600 -0.009 0.000 0.950 17 E CA -0.175 56.218 56.400 -0.012 0.000 0.776 17 E CB 1.190 30.883 29.700 -0.012 0.000 1.094 17 E HN 0.033 nan 8.360 nan 0.000 0.402 18 R N 2.575 123.061 120.500 -0.023 0.000 2.549 18 R HA 0.387 4.728 4.340 0.003 0.000 0.267 18 R C 0.832 177.118 176.300 -0.024 0.000 1.045 18 R CA -0.246 55.845 56.100 -0.015 0.000 1.115 18 R CB 0.684 30.967 30.300 -0.027 0.000 1.121 18 R HN 0.559 nan 8.270 nan 0.000 0.543 19 I N -0.072 120.492 120.570 -0.010 0.000 2.703 19 I HA 0.004 4.176 4.170 0.003 0.000 0.259 19 I C -0.009 176.095 176.117 -0.022 0.000 1.151 19 I CA 0.745 62.038 61.300 -0.013 0.000 1.470 19 I CB -0.073 37.925 38.000 -0.002 0.000 1.112 19 I HN 0.686 nan 8.210 nan 0.000 0.437 20 D N -2.621 117.768 120.400 -0.019 0.000 2.759 20 D HA 0.192 4.834 4.640 0.003 0.000 0.321 20 D C -0.723 175.557 176.300 -0.032 0.000 1.267 20 D CA -0.609 53.377 54.000 -0.024 0.000 0.933 20 D CB 0.389 41.188 40.800 -0.001 0.000 1.431 20 D HN -0.267 nan 8.370 nan 0.000 0.504 21 D N -1.047 119.338 120.400 -0.025 0.000 2.427 21 D HA 0.241 4.882 4.640 0.003 0.000 0.224 21 D C 1.498 177.930 176.300 0.219 0.000 1.157 21 D CA 0.066 54.071 54.000 0.007 0.000 0.828 21 D CB 0.416 41.158 40.800 -0.097 0.000 0.974 21 D HN 0.562 nan 8.370 nan 0.000 0.498 22 G N 0.457 109.339 108.800 0.136 0.000 2.572 22 G HA2 0.078 4.039 3.960 0.003 0.000 0.216 22 G HA3 0.078 4.039 3.960 0.003 0.000 0.216 22 G C 0.926 175.878 174.900 0.086 0.000 1.133 22 G CA 0.261 45.417 45.100 0.093 0.000 0.791 22 G HN 0.364 nan 8.290 nan 0.000 0.538 23 A N 0.103 123.008 122.820 0.142 0.000 2.603 23 A HA 0.410 4.731 4.320 0.003 0.000 0.235 23 A C 0.190 177.736 177.584 -0.063 0.000 1.035 23 A CA 0.565 52.631 52.037 0.048 0.000 0.755 23 A CB 0.290 19.342 19.000 0.086 0.000 0.954 23 A HN 0.150 nan 8.150 nan 0.000 0.511 24 K N 0.809 121.176 120.400 -0.055 0.000 2.203 24 K HA 0.409 4.730 4.320 0.003 0.000 0.251 24 K C -0.269 176.298 176.600 -0.056 0.000 0.944 24 K CA -0.989 55.256 56.287 -0.070 0.000 0.829 24 K CB 1.465 33.943 32.500 -0.037 0.000 1.125 24 K HN 0.785 nan 8.250 nan 0.000 0.430 25 C N 2.234 121.512 119.300 -0.038 0.000 2.634 25 C HA 0.272 4.734 4.460 0.003 0.000 0.418 25 C C 1.866 176.853 174.990 -0.006 0.000 1.373 25 C CA 0.277 59.287 59.018 -0.013 0.000 1.756 25 C CB -0.974 26.787 27.740 0.033 0.000 2.589 25 C HN 0.921 nan 8.230 nan 0.000 0.602 26 G N 4.175 112.970 108.800 -0.008 0.000 2.679 26 G HA2 -0.091 3.870 3.960 0.003 0.000 0.212 26 G HA3 -0.091 3.870 3.960 0.003 0.000 0.212 26 G C 1.636 176.536 174.900 -0.000 0.000 1.137 26 G CA 0.561 45.659 45.100 -0.003 0.000 0.787 26 G HN 0.883 nan 8.290 nan 0.000 0.534 27 R N -0.676 119.824 120.500 0.001 0.000 2.167 27 R HA 0.098 4.440 4.340 0.003 0.000 0.201 27 R C 1.878 178.180 176.300 0.004 0.000 1.024 27 R CA 1.241 57.342 56.100 0.001 0.000 1.053 27 R CB -0.046 30.252 30.300 -0.002 0.000 0.987 27 R HN 0.348 nan 8.270 nan 0.000 0.493 28 C N -2.022 117.284 119.300 0.011 0.000 3.785 28 C HA 0.568 5.030 4.460 0.003 0.000 0.312 28 C C 1.295 176.304 174.990 0.032 0.000 1.566 28 C CA 0.004 59.033 59.018 0.017 0.000 1.837 28 C CB 0.250 27.997 27.740 0.011 0.000 2.826 28 C HN 0.622 nan 8.230 nan 0.000 0.667 29 G N 1.274 110.091 108.800 0.029 0.000 2.175 29 G HA2 -0.305 3.657 3.960 0.003 0.000 0.265 29 G HA3 -0.305 3.657 3.960 0.003 0.000 0.265 29 G C -0.042 174.884 174.900 0.043 0.000 0.979 29 G CA 0.936 46.051 45.100 0.025 0.000 0.663 29 G HN 1.212 nan 8.290 nan 0.000 0.533 30 H N 1.195 120.241 119.070 -0.040 0.000 2.897 30 H HA 0.534 5.092 4.556 0.003 0.000 0.347 30 H C 0.821 176.111 175.328 -0.064 0.000 1.068 30 H CA 0.536 56.556 56.048 -0.046 0.000 1.426 30 H CB 0.517 30.250 29.762 -0.049 0.000 1.410 30 H HN 0.107 nan 8.280 nan 0.000 0.597 31 S N 5.002 120.348 115.700 -0.589 0.000 2.515 31 S HA -0.011 4.460 4.470 0.003 0.000 0.285 31 S C 1.499 175.701 174.600 -0.663 0.000 1.265 31 S CA -0.309 57.591 58.200 -0.499 0.000 1.079 31 S CB 0.012 62.992 63.200 -0.366 0.000 0.877 31 S HN 0.618 nan 8.310 nan 0.000 0.493 32 L N 2.726 123.665 121.223 -0.474 0.000 2.465 32 L HA 0.086 4.427 4.340 0.003 0.000 0.224 32 L C -0.207 176.171 176.870 -0.819 0.000 1.145 32 L CA 0.818 55.276 54.840 -0.637 0.000 0.834 32 L CB -0.103 41.450 42.059 -0.844 0.000 0.944 32 L HN 0.571 nan 8.230 nan 0.000 0.451 33 F N -0.730 119.168 119.950 -0.086 0.000 2.564 33 F HA 0.152 4.681 4.527 0.002 0.000 0.329 33 F C 0.733 176.492 175.800 -0.067 0.000 1.458 33 F CA -1.466 56.506 58.000 -0.047 0.000 1.117 33 F CB 0.006 38.984 39.000 -0.036 0.000 1.383 33 F HN -0.021 nan 8.300 nan 0.000 0.571 34 D N -1.002 119.422 120.400 0.039 0.000 2.349 34 D HA 0.131 4.773 4.640 0.003 0.000 0.215 34 D C 1.896 178.205 176.300 0.015 0.000 1.016 34 D CA 0.799 54.798 54.000 -0.001 0.000 0.870 34 D CB 0.109 40.879 40.800 -0.051 0.000 0.917 34 D HN 0.496 nan 8.370 nan 0.000 0.524 35 G N -0.014 108.806 108.800 0.034 0.000 2.168 35 G HA2 -0.277 3.684 3.960 0.003 0.000 0.263 35 G HA3 -0.277 3.684 3.960 0.003 0.000 0.263 35 G C -0.028 174.827 174.900 -0.076 0.000 0.977 35 G CA 0.194 45.274 45.100 -0.034 0.000 0.659 35 G HN 0.375 nan 8.290 nan 0.000 0.533 36 E N -0.034 120.158 120.200 -0.012 0.000 2.343 36 E HA 0.445 4.796 4.350 0.003 0.000 0.269 36 E C 0.759 177.365 176.600 0.011 0.000 1.047 36 E CA -0.570 55.824 56.400 -0.010 0.000 0.874 36 E CB 1.674 31.395 29.700 0.035 0.000 1.033 36 E HN 0.171 nan 8.360 nan 0.000 0.409 37 V N 3.965 123.880 119.914 0.001 0.000 2.521 37 V HA 0.082 4.203 4.120 0.003 0.000 0.286 37 V C 0.577 176.731 176.094 0.100 0.000 1.034 37 V CA -0.074 62.271 62.300 0.076 0.000 1.045 37 V CB -0.123 31.758 31.823 0.096 0.000 0.974 37 V HN 0.411 nan 8.190 nan 0.000 0.480 38 I N 4.800 125.447 120.570 0.129 0.000 2.304 38 I HA 0.248 4.420 4.170 0.003 0.000 0.291 38 I C 0.775 176.950 176.117 0.096 0.000 1.018 38 I CA 0.034 61.389 61.300 0.092 0.000 1.260 38 I CB 0.474 38.519 38.000 0.076 0.000 1.390 38 I HN 0.594 nan 8.210 nan 0.000 0.475 39 N N 5.705 124.454 118.700 0.082 0.000 2.438 39 N HA 0.242 4.983 4.740 0.003 0.000 0.267 39 N C -0.592 174.948 175.510 0.049 0.000 1.222 39 N CA -0.100 53.004 53.050 0.089 0.000 0.930 39 N CB 0.801 39.344 38.487 0.094 0.000 1.083 39 N HN 0.769 nan 8.380 nan 0.000 0.476 40 A N 2.965 125.801 122.820 0.027 0.000 2.312 40 A HA 0.580 4.902 4.320 0.003 0.000 0.328 40 A C 0.306 177.885 177.584 -0.008 0.000 1.158 40 A CA -0.529 51.503 52.037 -0.010 0.000 0.821 40 A CB 1.085 20.051 19.000 -0.057 0.000 1.170 40 A HN 0.720 nan 8.150 nan 0.000 0.490 41 T N -2.300 112.253 114.554 -0.002 0.000 2.858 41 T HA 0.628 4.979 4.350 0.003 0.000 0.285 41 T C 1.187 175.898 174.700 0.018 0.000 1.052 41 T CA 0.077 62.182 62.100 0.009 0.000 1.009 41 T CB 1.108 69.984 68.868 0.014 0.000 1.241 41 T HN 1.392 nan 8.240 nan 0.000 0.542 42 A N 0.189 123.028 122.820 0.032 0.000 1.986 42 A HA -0.074 4.247 4.320 0.003 0.000 0.220 42 A C 2.005 179.613 177.584 0.040 0.000 1.171 42 A CA 1.996 54.063 52.037 0.050 0.000 0.640 42 A CB -1.157 17.872 19.000 0.048 0.000 0.811 42 A HN 0.868 nan 8.150 nan 0.000 0.451 43 E N -0.918 119.297 120.200 0.025 0.000 2.216 43 E HA -0.053 4.299 4.350 0.003 0.000 0.192 43 E C 2.101 178.710 176.600 0.014 0.000 0.988 43 E CA 1.574 57.985 56.400 0.019 0.000 0.834 43 E CB -0.174 29.532 29.700 0.011 0.000 0.772 43 E HN 0.834 nan 8.360 nan 0.000 0.479 44 T N -2.288 112.272 114.554 0.010 0.000 2.990 44 T HA 0.101 4.453 4.350 0.003 0.000 0.249 44 T C 1.657 176.357 174.700 -0.000 0.000 1.039 44 T CA -0.197 61.904 62.100 0.002 0.000 1.036 44 T CB -0.167 68.697 68.868 -0.007 0.000 0.994 44 T HN 0.026 nan 8.240 nan 0.000 0.489 45 L N 2.567 123.792 121.223 0.003 0.000 2.012 45 L HA -0.018 4.324 4.340 0.003 0.000 0.210 45 L C 1.809 178.679 176.870 0.001 0.000 1.073 45 L CA 1.979 56.808 54.840 -0.018 0.000 0.748 45 L CB -0.845 41.193 42.059 -0.036 0.000 0.891 45 L HN 0.147 nan 8.230 nan 0.000 0.431 46 D N -0.500 119.924 120.400 0.039 0.000 2.144 46 D HA -0.189 4.452 4.640 0.003 0.000 0.199 46 D C 2.142 178.450 176.300 0.012 0.000 0.984 46 D CA 1.204 55.226 54.000 0.037 0.000 0.834 46 D CB 0.026 40.856 40.800 0.049 0.000 0.955 46 D HN 0.380 nan 8.370 nan 0.000 0.465 47 K N 0.315 120.721 120.400 0.009 0.000 2.057 47 K HA -0.018 4.304 4.320 0.003 0.000 0.206 47 K C 2.321 178.921 176.600 -0.001 0.000 1.050 47 K CA 0.496 56.785 56.287 0.004 0.000 0.935 47 K CB -0.124 32.377 32.500 0.001 0.000 0.715 47 K HN 0.083 nan 8.250 nan 0.000 0.439 48 L N 0.708 121.926 121.223 -0.007 0.000 2.083 48 L HA -0.183 4.158 4.340 0.003 0.000 0.209 48 L C 2.073 178.938 176.870 -0.009 0.000 1.083 48 L CA 1.027 55.863 54.840 -0.008 0.000 0.752 48 L CB -0.387 41.664 42.059 -0.013 0.000 0.899 48 L HN 0.180 nan 8.230 nan 0.000 0.433 49 L N -0.518 120.688 121.223 -0.030 0.000 2.456 49 L HA -0.161 4.180 4.340 0.003 0.000 0.224 49 L C 2.433 179.303 176.870 -0.001 0.000 1.148 49 L CA 0.319 55.131 54.840 -0.047 0.000 0.825 49 L CB -0.359 41.626 42.059 -0.123 0.000 0.937 49 L HN 0.339 nan 8.230 nan 0.000 0.450 50 Q N -0.590 119.215 119.800 0.009 0.000 2.369 50 Q HA -0.052 4.289 4.340 0.003 0.000 0.206 50 Q C 0.475 176.493 176.000 0.030 0.000 0.963 50 Q CA 0.449 56.265 55.803 0.022 0.000 0.894 50 Q CB -0.431 28.317 28.738 0.017 0.000 0.965 50 Q HN 0.373 nan 8.270 nan 0.000 0.475 51 D N 1.615 122.034 120.400 0.032 0.000 2.533 51 D HA -0.095 4.546 4.640 0.003 0.000 0.236 51 D C 0.184 176.518 176.300 0.056 0.000 1.137 51 D CA 0.248 54.275 54.000 0.044 0.000 0.867 51 D CB 0.724 41.554 40.800 0.050 0.000 1.170 51 D HN -0.013 nan 8.370 nan 0.000 0.474 52 D N 2.535 122.970 120.400 0.058 0.000 2.348 52 D HA -0.002 4.640 4.640 0.003 0.000 0.216 52 D C 0.576 176.916 176.300 0.066 0.000 0.970 52 D CA 0.250 54.286 54.000 0.060 0.000 0.889 52 D CB 0.146 40.978 40.800 0.053 0.000 0.912 52 D HN 0.386 nan 8.370 nan 0.000 0.524 53 L N 1.712 122.983 121.223 0.081 0.000 2.426 53 L HA 0.152 4.494 4.340 0.003 0.000 0.271 53 L C -1.647 175.264 176.870 0.067 0.000 1.169 53 L CA -1.617 53.272 54.840 0.082 0.000 0.836 53 L CB 0.276 42.409 42.059 0.123 0.000 1.112 53 L HN -0.187 nan 8.230 nan 0.000 0.465 57 I N 5.021 125.767 120.570 0.293 0.000 2.406 57 I HA 0.489 4.661 4.170 0.003 0.000 0.290 57 I C -0.942 175.191 176.117 0.027 0.000 0.999 57 I CA -0.449 60.919 61.300 0.113 0.000 1.124 57 I CB 1.833 39.758 38.000 -0.126 0.000 1.289 57 I HN 0.624 nan 8.210 nan 0.000 0.441 58 D N 7.068 127.359 120.400 -0.180 0.000 2.428 58 D HA 0.281 4.923 4.640 0.003 0.000 0.221 58 D C -0.883 175.370 176.300 -0.080 0.000 1.123 58 D CA -0.252 53.567 54.000 -0.301 0.000 0.869 58 D CB 0.337 40.588 40.800 -0.915 0.000 1.032 58 D HN 0.122 nan 8.370 nan 0.000 0.506 59 F N 5.057 125.040 119.950 0.055 0.000 2.445 59 F HA 0.366 4.894 4.527 0.002 0.000 0.359 59 F C 0.461 176.348 175.800 0.146 0.000 1.101 59 F CA -0.510 57.542 58.000 0.087 0.000 1.177 59 F CB 0.487 39.494 39.000 0.011 0.000 1.110 59 F HN 0.268 nan 8.300 nan 0.000 0.522 60 W N 2.134 123.480 121.300 0.076 0.000 3.042 60 W HA 0.878 5.540 4.660 0.002 0.000 0.342 60 W C -1.998 174.554 176.519 0.055 0.000 1.240 60 W CA -1.927 55.438 57.345 0.034 0.000 1.166 60 W CB 1.290 30.744 29.460 -0.010 0.000 1.469 60 W HN 0.642 nan 8.180 nan 0.000 0.579 61 A N 1.661 124.465 122.820 -0.027 0.000 2.572 61 A HA 0.719 5.040 4.320 0.003 0.000 0.295 61 A C -2.192 175.428 177.584 0.061 0.000 1.072 61 A CA -1.272 50.566 52.037 -0.331 0.000 0.691 61 A CB 1.893 20.809 19.000 -0.140 0.000 1.291 61 A HN 0.308 nan 8.150 nan 0.000 0.404 62 P HA -0.042 nan 4.420 nan 0.000 0.229 62 P C 0.334 177.733 177.300 0.164 0.000 1.160 62 P CA 0.982 64.260 63.100 0.296 0.000 0.777 62 P CB 0.068 31.916 31.700 0.247 0.000 0.814 63 W N -0.270 121.064 121.300 0.055 0.000 3.388 63 W HA 0.182 4.844 4.660 0.002 0.000 0.324 63 W C 0.557 177.106 176.519 0.050 0.000 1.250 63 W CA -0.313 57.058 57.345 0.044 0.000 1.809 63 W CB -0.464 29.004 29.460 0.014 0.000 1.083 63 W HN -0.051 nan 8.180 nan 0.000 0.685 64 C N 0.714 120.142 119.300 0.214 0.000 2.265 64 C HA 0.634 5.096 4.460 0.003 0.000 0.332 64 C C 1.918 176.972 174.990 0.108 0.000 1.248 64 C CA 0.019 59.131 59.018 0.156 0.000 1.727 64 C CB -0.159 27.674 27.740 0.155 0.000 2.348 64 C HN 0.512 nan 8.230 nan 0.000 0.519 65 G N 6.255 115.097 108.800 0.071 0.000 2.459 65 G HA2 -0.098 3.864 3.960 0.003 0.000 0.217 65 G HA3 -0.098 3.864 3.960 0.003 0.000 0.217 65 G C -0.730 174.194 174.900 0.041 0.000 1.183 65 G CA 1.176 46.298 45.100 0.037 0.000 0.776 65 G HN 0.660 nan 8.290 nan 0.000 0.552 66 P HA 0.021 nan 4.420 nan 0.000 0.218 66 P C 1.828 179.166 177.300 0.065 0.000 1.149 66 P CA 0.717 63.835 63.100 0.030 0.000 0.817 66 P CB -0.091 31.604 31.700 -0.008 0.000 0.785 67 C N -0.488 118.869 119.300 0.096 0.000 2.413 67 C HA -0.125 4.337 4.460 0.003 0.000 0.277 67 C C 2.641 177.693 174.990 0.105 0.000 1.228 67 C CA 0.797 59.910 59.018 0.158 0.000 1.731 67 C CB -1.537 26.385 27.740 0.303 0.000 2.042 67 C HN 0.268 nan 8.230 nan 0.000 0.468 68 R N 1.385 121.935 120.500 0.083 0.000 2.091 68 R HA -0.151 4.190 4.340 0.003 0.000 0.238 68 R C 2.438 178.732 176.300 -0.010 0.000 1.136 68 R CA 1.994 58.102 56.100 0.013 0.000 0.959 68 R CB -0.639 29.662 30.300 0.002 0.000 0.856 68 R HN 0.716 nan 8.270 nan 0.000 0.437 69 S N -0.057 115.658 115.700 0.025 0.000 2.436 69 S HA -0.098 4.374 4.470 0.003 0.000 0.228 69 S C 1.726 176.356 174.600 0.050 0.000 1.014 69 S CA 0.472 58.687 58.200 0.024 0.000 0.950 69 S CB -0.200 63.020 63.200 0.033 0.000 0.784 69 S HN 0.325 nan 8.310 nan 0.000 0.504 70 F N 2.479 122.373 119.950 -0.093 0.000 2.416 70 F HA 0.388 4.916 4.527 0.002 0.000 0.296 70 F C 2.343 178.070 175.800 -0.122 0.000 1.099 70 F CA -0.025 57.900 58.000 -0.124 0.000 1.427 70 F CB -0.753 38.140 39.000 -0.179 0.000 1.079 70 F HN 0.289 nan 8.300 nan 0.000 0.536 71 A N 1.855 124.563 122.820 -0.188 0.000 1.869 71 A HA -0.225 4.096 4.320 0.003 0.000 0.218 71 A C -0.096 177.344 177.584 -0.240 0.000 1.203 71 A CA 2.301 54.173 52.037 -0.275 0.000 0.638 71 A CB -2.366 16.455 19.000 -0.299 0.000 0.831 71 A HN 0.356 nan 8.150 nan 0.000 0.450 72 P HA -0.097 nan 4.420 nan 0.000 0.218 72 P C 1.537 178.731 177.300 -0.177 0.000 1.149 72 P CA 1.046 64.054 63.100 -0.153 0.000 0.817 72 P CB -0.218 31.415 31.700 -0.112 0.000 0.785 73 I N -1.421 118.995 120.570 -0.256 0.000 2.163 73 I HA -0.266 3.906 4.170 0.003 0.000 0.243 73 I C 2.459 178.428 176.117 -0.246 0.000 1.085 73 I CA 1.416 62.555 61.300 -0.268 0.000 1.347 73 I CB -0.740 37.048 38.000 -0.355 0.000 1.044 73 I HN -0.181 nan 8.210 nan 0.000 0.408 74 F N 1.551 121.110 119.950 -0.652 0.000 2.091 74 F HA -0.303 4.225 4.527 0.002 0.000 0.299 74 F C 2.464 178.152 175.800 -0.187 0.000 1.103 74 F CA 1.535 59.351 58.000 -0.307 0.000 1.228 74 F CB -0.561 38.260 39.000 -0.298 0.000 0.984 74 F HN 0.034 nan 8.300 nan 0.000 0.477 75 A N -0.539 122.207 122.820 -0.124 0.000 1.898 75 A HA -0.228 4.094 4.320 0.003 0.000 0.216 75 A C 2.219 179.643 177.584 -0.267 0.000 1.181 75 A CA 1.709 53.625 52.037 -0.201 0.000 0.620 75 A CB -0.980 17.944 19.000 -0.128 0.000 0.819 75 A HN 0.530 nan 8.150 nan 0.000 0.442 76 E N -0.588 119.493 120.200 -0.199 0.000 2.077 76 E HA -0.159 4.193 4.350 0.003 0.000 0.193 76 E C 1.905 178.368 176.600 -0.229 0.000 0.989 76 E CA 1.717 58.014 56.400 -0.173 0.000 0.800 76 E CB -0.171 29.464 29.700 -0.108 0.000 0.746 76 E HN 0.559 nan 8.360 nan 0.000 0.452 77 T N 0.637 115.043 114.554 -0.246 0.000 2.821 77 T HA -0.089 4.262 4.350 0.003 0.000 0.267 77 T C 1.902 176.165 174.700 -0.729 0.000 1.046 77 T CA 1.075 62.999 62.100 -0.294 0.000 1.139 77 T CB -0.302 68.545 68.868 -0.034 0.000 0.871 77 T HN 0.333 nan 8.240 nan 0.000 0.454 78 A N 1.680 123.768 122.820 -1.220 0.000 1.908 78 A HA 0.096 4.418 4.320 0.003 0.000 0.218 78 A C 2.675 179.875 177.584 -0.640 0.000 1.181 78 A CA 1.887 52.967 52.037 -1.596 0.000 0.627 78 A CB -1.155 17.116 19.000 -1.214 0.000 0.818 78 A HN 0.525 nan 8.150 nan 0.000 0.445 79 A N -0.113 122.461 122.820 -0.410 0.000 1.902 79 A HA -0.160 4.162 4.320 0.003 0.000 0.217 79 A C 1.843 179.321 177.584 -0.177 0.000 1.181 79 A CA 1.572 53.476 52.037 -0.222 0.000 0.623 79 A CB -0.545 18.355 19.000 -0.166 0.000 0.818 79 A HN 0.647 nan 8.150 nan 0.000 0.443 80 E N -0.583 119.501 120.200 -0.192 0.000 2.338 80 E HA -0.106 4.246 4.350 0.003 0.000 0.197 80 E C 1.143 177.679 176.600 -0.107 0.000 1.007 80 E CA 0.685 57.007 56.400 -0.130 0.000 0.849 80 E CB -0.048 29.585 29.700 -0.112 0.000 0.774 80 E HN 0.504 nan 8.360 nan 0.000 0.506 81 R N -0.293 120.132 120.500 -0.125 0.000 2.613 81 R HA 0.316 4.658 4.340 0.003 0.000 0.361 81 R C 1.515 177.815 176.300 -0.001 0.000 1.072 81 R CA 0.270 56.350 56.100 -0.034 0.000 1.089 81 R CB 0.668 31.017 30.300 0.081 0.000 1.343 81 R HN 0.015 nan 8.270 nan 0.000 0.571 82 A N 1.063 123.863 122.820 -0.034 0.000 1.985 82 A HA -0.200 4.122 4.320 0.003 0.000 0.223 82 A C 1.958 179.588 177.584 0.077 0.000 1.189 82 A CA 2.228 54.282 52.037 0.028 0.000 0.658 82 A CB -0.572 18.435 19.000 0.011 0.000 0.820 82 A HN 0.457 nan 8.150 nan 0.000 0.464 83 G N -2.629 106.113 108.800 -0.097 0.000 3.233 83 G HA2 0.322 4.284 3.960 0.003 0.000 0.234 83 G HA3 0.322 4.284 3.960 0.003 0.000 0.234 83 G C 1.164 175.901 174.900 -0.272 0.000 1.137 83 G CA 0.608 45.461 45.100 -0.411 0.000 0.763 83 G HN 0.517 nan 8.290 nan 0.000 0.549 84 K N -1.020 119.338 120.400 -0.070 0.000 2.443 84 K HA 0.369 4.690 4.320 0.003 0.000 0.200 84 K C -0.189 176.438 176.600 0.044 0.000 1.278 84 K CA 0.319 56.587 56.287 -0.032 0.000 0.925 84 K CB 1.750 34.227 32.500 -0.039 0.000 1.225 84 K HN 0.060 nan 8.250 nan 0.000 0.514 85 V N 2.185 122.168 119.914 0.115 0.000 2.733 85 V HA 0.359 4.480 4.120 0.003 0.000 0.306 85 V C -0.960 175.272 176.094 0.230 0.000 1.084 85 V CA -1.064 61.313 62.300 0.129 0.000 0.905 85 V CB 1.973 33.855 31.823 0.098 0.000 1.010 85 V HN 0.103 nan 8.190 nan 0.000 0.424 86 R N 3.175 123.757 120.500 0.137 0.000 2.357 86 R HA 0.550 4.891 4.340 0.003 0.000 0.296 86 R C -1.329 175.029 176.300 0.097 0.000 1.052 86 R CA -0.156 56.054 56.100 0.184 0.000 0.988 86 R CB 1.129 31.502 30.300 0.122 0.000 1.025 86 R HN 0.548 nan 8.270 nan 0.000 0.469 87 F N 1.709 121.644 119.950 -0.026 0.000 2.426 87 F HA 0.339 4.868 4.527 0.003 0.000 0.348 87 F C 0.090 175.940 175.800 0.083 0.000 1.124 87 F CA -0.891 57.057 58.000 -0.086 0.000 1.008 87 F CB 1.766 40.483 39.000 -0.471 0.000 1.139 87 F HN 0.041 nan 8.300 nan 0.000 0.452 88 V N 3.982 124.098 119.914 0.336 0.000 2.769 88 V HA 0.499 4.621 4.120 0.003 0.000 0.312 88 V C -0.702 175.560 176.094 0.279 0.000 1.061 88 V CA -1.091 61.351 62.300 0.237 0.000 0.931 88 V CB 2.283 34.148 31.823 0.069 0.000 1.010 88 V HN 0.684 nan 8.190 nan 0.000 0.433 89 K N 2.377 122.881 120.400 0.173 0.000 2.371 89 K HA 0.885 5.207 4.320 0.003 0.000 0.251 89 K C -1.903 174.756 176.600 0.099 0.000 0.934 89 K CA -0.772 55.593 56.287 0.130 0.000 0.798 89 K CB 2.522 35.111 32.500 0.148 0.000 1.204 89 K HN 0.312 nan 8.250 nan 0.000 0.427 90 V N 2.408 122.343 119.914 0.035 0.000 2.483 90 V HA 0.191 4.313 4.120 0.003 0.000 0.297 90 V C -0.861 175.192 176.094 -0.068 0.000 1.027 90 V CA -0.976 61.275 62.300 -0.080 0.000 0.855 90 V CB 1.606 33.185 31.823 -0.405 0.000 0.995 90 V HN 0.900 nan 8.190 nan 0.000 0.424 91 N N 3.117 121.712 118.700 -0.175 0.000 2.406 91 N HA 0.078 4.820 4.740 0.003 0.000 0.251 91 N C 1.257 176.574 175.510 -0.322 0.000 1.069 91 N CA 0.424 53.109 53.050 -0.608 0.000 0.947 91 N CB 1.895 40.081 38.487 -0.503 0.000 1.111 91 N HN 0.816 nan 8.380 nan 0.000 0.497 92 T N 0.556 114.935 114.554 -0.293 0.000 2.995 92 T HA 0.013 4.364 4.350 0.003 0.000 0.269 92 T C 1.043 175.682 174.700 -0.102 0.000 1.091 92 T CA 0.777 62.825 62.100 -0.087 0.000 1.128 92 T CB 0.118 68.974 68.868 -0.019 0.000 0.891 92 T HN 0.374 nan 8.240 nan 0.000 0.492 93 E N 1.461 121.557 120.200 -0.172 0.000 2.170 93 E HA 0.221 4.572 4.350 0.003 0.000 0.191 93 E C 2.441 178.983 176.600 -0.097 0.000 0.981 93 E CA 1.037 57.364 56.400 -0.121 0.000 0.830 93 E CB -0.383 29.240 29.700 -0.129 0.000 0.775 93 E HN 0.685 nan 8.360 nan 0.000 0.470 94 A N 0.689 123.437 122.820 -0.120 0.000 2.072 94 A HA -0.039 4.282 4.320 0.003 0.000 0.216 94 A C 1.153 178.714 177.584 -0.039 0.000 1.156 94 A CA 0.690 52.684 52.037 -0.071 0.000 0.701 94 A CB 0.187 19.144 19.000 -0.072 0.000 0.816 94 A HN -0.077 nan 8.150 nan 0.000 0.458 95 E N -0.750 119.428 120.200 -0.037 0.000 3.896 95 E HA 0.228 4.580 4.350 0.003 0.000 0.217 95 E C -2.071 174.545 176.600 0.027 0.000 1.150 95 E CA -2.092 54.309 56.400 0.002 0.000 1.338 95 E CB 0.780 30.485 29.700 0.008 0.000 1.242 95 E HN 0.302 nan 8.360 nan 0.000 0.435 96 P HA -0.088 nan 4.420 nan 0.000 0.223 96 P C 1.025 178.352 177.300 0.045 0.000 1.151 96 P CA 0.732 63.843 63.100 0.019 0.000 0.787 96 P CB 0.396 32.096 31.700 -0.001 0.000 0.788 97 A N 0.205 123.056 122.820 0.051 0.000 1.898 97 A HA -0.108 4.214 4.320 0.003 0.000 0.216 97 A C 2.337 179.993 177.584 0.120 0.000 1.181 97 A CA 1.184 53.260 52.037 0.065 0.000 0.620 97 A CB -1.554 17.479 19.000 0.055 0.000 0.819 97 A HN 0.122 nan 8.150 nan 0.000 0.442 98 L N -0.765 120.552 121.223 0.156 0.000 2.046 98 L HA -0.157 4.184 4.340 0.003 0.000 0.208 98 L C 2.920 179.985 176.870 0.325 0.000 1.077 98 L CA 1.533 56.544 54.840 0.285 0.000 0.747 98 L CB -0.490 41.707 42.059 0.229 0.000 0.896 98 L HN 0.509 nan 8.230 nan 0.000 0.432 99 S N -0.870 114.948 115.700 0.197 0.000 2.383 99 S HA -0.195 4.277 4.470 0.003 0.000 0.229 99 S C 1.961 176.613 174.600 0.086 0.000 1.030 99 S CA 2.085 60.364 58.200 0.133 0.000 1.002 99 S CB -0.141 63.100 63.200 0.067 0.000 0.829 99 S HN 0.428 nan 8.310 nan 0.000 0.467 100 T N 1.394 115.995 114.554 0.079 0.000 2.770 100 T HA -0.013 4.339 4.350 0.003 0.000 0.263 100 T C 1.900 176.619 174.700 0.033 0.000 1.039 100 T CA 1.370 63.492 62.100 0.037 0.000 1.142 100 T CB -0.298 68.585 68.868 0.024 0.000 0.868 100 T HN 0.472 nan 8.240 nan 0.000 0.435 101 R N 0.234 120.776 120.500 0.070 0.000 2.091 101 R HA -0.058 4.284 4.340 0.003 0.000 0.238 101 R C 1.553 177.758 176.300 -0.158 0.000 1.136 101 R CA 1.632 57.719 56.100 -0.021 0.000 0.959 101 R CB -0.431 29.882 30.300 0.021 0.000 0.856 101 R HN 0.368 nan 8.270 nan 0.000 0.437 102 F N 0.485 120.420 119.950 -0.025 0.000 2.797 102 F HA 0.273 4.801 4.527 0.003 0.000 0.302 102 F C 0.351 176.053 175.800 -0.164 0.000 1.130 102 F CA 0.136 58.080 58.000 -0.094 0.000 1.387 102 F CB 0.293 39.181 39.000 -0.187 0.000 1.107 102 F HN -0.029 nan 8.300 nan 0.000 0.577 103 R N 0.672 121.161 120.500 -0.019 0.000 3.336 103 R HA -0.171 4.171 4.340 0.003 0.000 0.260 103 R C -0.764 175.489 176.300 -0.078 0.000 1.032 103 R CA -0.072 56.000 56.100 -0.047 0.000 0.693 103 R CB -2.219 28.052 30.300 -0.050 0.000 1.134 103 R HN 0.083 nan 8.270 nan 0.000 0.433 104 I N 1.751 122.252 120.570 -0.115 0.000 2.556 104 I HA -0.047 4.125 4.170 0.003 0.000 0.284 104 I C 1.992 178.056 176.117 -0.088 0.000 1.114 104 I CA 0.636 61.838 61.300 -0.164 0.000 1.418 104 I CB 0.732 38.606 38.000 -0.211 0.000 1.394 104 I HN 0.372 nan 8.210 nan 0.000 0.552 105 R N 3.457 123.911 120.500 -0.077 0.000 2.476 105 R HA 0.262 4.603 4.340 0.003 0.000 0.276 105 R C -0.137 176.137 176.300 -0.043 0.000 0.941 105 R CA -0.163 55.906 56.100 -0.051 0.000 1.088 105 R CB 0.506 30.779 30.300 -0.045 0.000 1.216 105 R HN 0.628 nan 8.270 nan 0.000 0.533 106 S N 0.711 116.382 115.700 -0.048 0.000 2.565 106 S HA 0.512 4.983 4.470 0.003 0.000 0.274 106 S C -0.604 173.979 174.600 -0.028 0.000 1.144 106 S CA -1.119 57.060 58.200 -0.035 0.000 0.849 106 S CB 1.249 64.424 63.200 -0.041 0.000 1.103 106 S HN 0.323 nan 8.310 nan 0.000 0.455 107 I N -0.900 119.666 120.570 -0.008 0.000 2.646 107 I HA 0.773 4.945 4.170 0.003 0.000 0.299 107 I C -2.808 173.307 176.117 -0.003 0.000 1.036 107 I CA -2.709 58.602 61.300 0.019 0.000 1.074 107 I CB 2.197 40.233 38.000 0.061 0.000 1.258 107 I HN 0.449 nan 8.210 nan 0.000 0.430 108 P HA 0.265 nan 4.420 nan 0.000 0.284 108 P C -0.698 176.557 177.300 -0.075 0.000 1.253 108 P CA -0.104 62.988 63.100 -0.013 0.000 0.800 108 P CB 1.402 33.053 31.700 -0.083 0.000 0.961 109 T N 3.367 117.934 114.554 0.022 0.000 2.794 109 T HA 0.564 4.916 4.350 0.003 0.000 0.280 109 T C 0.495 175.250 174.700 0.092 0.000 0.987 109 T CA -0.188 61.918 62.100 0.010 0.000 0.993 109 T CB 0.380 69.254 68.868 0.010 0.000 0.939 109 T HN 0.237 nan 8.240 nan 0.000 0.449 113 Y N 4.128 124.486 120.300 0.097 0.000 2.387 113 Y HA 0.767 5.318 4.550 0.002 0.000 0.336 113 Y C 0.297 176.221 175.900 0.040 0.000 1.067 113 Y CA -0.291 57.860 58.100 0.086 0.000 1.114 113 Y CB 1.888 40.415 38.460 0.111 0.000 1.208 113 Y HN 0.433 nan 8.280 nan 0.000 0.458 114 R N 2.459 123.063 120.500 0.174 0.000 2.502 114 R HA 0.208 4.550 4.340 0.003 0.000 0.298 114 R C -0.910 175.464 176.300 0.123 0.000 1.018 114 R CA -0.760 55.404 56.100 0.108 0.000 0.899 114 R CB 0.895 31.213 30.300 0.030 0.000 1.181 114 R HN 0.936 nan 8.270 nan 0.000 0.444 115 N N 1.679 120.449 118.700 0.117 0.000 2.727 115 N HA -0.243 4.499 4.740 0.003 0.000 0.249 115 N C 0.654 176.244 175.510 0.133 0.000 1.048 115 N CA 1.080 54.190 53.050 0.100 0.000 0.714 115 N CB -0.768 37.758 38.487 0.066 0.000 0.959 115 N HN 1.097 nan 8.380 nan 0.000 0.544 116 G N -1.857 107.067 108.800 0.208 0.000 2.168 116 G HA2 -0.405 3.557 3.960 0.003 0.000 0.263 116 G HA3 -0.405 3.557 3.960 0.003 0.000 0.263 116 G C 0.275 175.379 174.900 0.340 0.000 0.977 116 G CA 1.031 46.288 45.100 0.263 0.000 0.659 116 G HN 0.537 nan 8.290 nan 0.000 0.533 123 N N 2.081 120.658 118.700 -0.205 0.000 2.801 123 N HA 0.664 5.405 4.740 0.003 0.000 0.235 123 N C -0.099 175.297 175.510 -0.189 0.000 1.069 123 N CA 0.065 53.018 53.050 -0.161 0.000 0.946 123 N CB 1.557 39.983 38.487 -0.102 0.000 1.212 123 N HN 0.841 nan 8.380 nan 0.000 0.509 124 G N 0.306 108.954 108.800 -0.253 0.000 2.535 124 G HA2 0.289 4.251 3.960 0.003 0.000 0.662 124 G HA3 0.289 4.251 3.960 0.003 0.000 0.662 124 G C -0.612 174.037 174.900 -0.419 0.000 1.417 124 G CA -0.718 44.223 45.100 -0.265 0.000 0.866 124 G HN 0.560 nan 8.290 nan 0.000 0.647 125 A N 0.012 122.584 122.820 -0.414 0.000 2.507 125 A HA 0.783 5.105 4.320 0.003 0.000 0.235 125 A C 1.069 178.492 177.584 -0.269 0.000 1.070 125 A CA 0.914 52.655 52.037 -0.494 0.000 0.768 125 A CB 0.394 19.280 19.000 -0.190 0.000 1.011 125 A HN 2.472 nan 8.150 nan 0.000 0.502 126 V N -1.328 118.486 119.914 -0.167 0.000 3.216 126 V HA 0.758 4.880 4.120 0.003 0.000 0.302 126 V C -3.132 173.067 176.094 0.175 0.000 1.286 126 V CA -2.181 60.123 62.300 0.008 0.000 1.048 126 V CB 1.296 33.119 31.823 0.000 0.000 1.081 126 V HN 0.706 nan 8.190 nan 0.000 0.442 127 P HA 0.327 nan 4.420 nan 0.000 0.273 127 P C 0.550 177.997 177.300 0.245 0.000 1.250 127 P CA -0.370 62.830 63.100 0.166 0.000 0.793 127 P CB 0.697 32.465 31.700 0.112 0.000 1.011 128 K N 1.034 121.559 120.400 0.209 0.000 2.032 128 K HA -0.228 4.094 4.320 0.003 0.000 0.209 128 K C 1.809 178.576 176.600 0.278 0.000 1.048 128 K CA 1.941 58.390 56.287 0.269 0.000 0.927 128 K CB -0.783 31.810 32.500 0.154 0.000 0.712 128 K HN 0.442 nan 8.250 nan 0.000 0.441 129 A N 1.396 124.325 122.820 0.182 0.000 1.865 129 A HA -0.111 4.210 4.320 0.003 0.000 0.217 129 A C -0.535 177.162 177.584 0.188 0.000 1.191 129 A CA 1.603 53.730 52.037 0.150 0.000 0.623 129 A CB -1.645 17.417 19.000 0.102 0.000 0.826 129 A HN 0.340 nan 8.150 nan 0.000 0.444 130 P HA -0.152 nan 4.420 nan 0.000 0.218 130 P C 1.394 178.904 177.300 0.349 0.000 1.148 130 P CA 0.983 64.215 63.100 0.221 0.000 0.822 130 P CB -0.150 31.653 31.700 0.172 0.000 0.784 131 F N 1.328 121.417 119.950 0.232 0.000 2.075 131 F HA -0.189 4.339 4.527 0.002 0.000 0.297 131 F C 1.779 177.800 175.800 0.369 0.000 1.113 131 F CA 1.594 59.800 58.000 0.342 0.000 1.218 131 F CB -1.065 38.179 39.000 0.407 0.000 0.984 131 F HN -0.133 nan 8.300 nan 0.000 0.472 132 D N 0.052 120.534 120.400 0.135 0.000 2.149 132 D HA -0.185 4.457 4.640 0.003 0.000 0.198 132 D C 1.916 178.240 176.300 0.039 0.000 0.990 132 D CA 1.106 55.097 54.000 -0.016 0.000 0.839 132 D CB -0.404 40.416 40.800 0.033 0.000 0.948 132 D HN 0.316 nan 8.370 nan 0.000 0.460 133 N N -0.206 118.572 118.700 0.130 0.000 2.188 133 N HA -0.134 4.608 4.740 0.003 0.000 0.184 133 N C 1.594 177.193 175.510 0.149 0.000 1.018 133 N CA 0.546 53.667 53.050 0.119 0.000 0.858 133 N CB -0.413 38.156 38.487 0.137 0.000 0.989 133 N HN 0.377 nan 8.380 nan 0.000 0.426 134 W N 1.974 123.298 121.300 0.039 0.000 2.378 134 W HA 0.037 4.699 4.660 0.003 0.000 0.313 134 W C 1.920 178.437 176.519 -0.003 0.000 1.197 134 W CA 0.835 58.209 57.345 0.049 0.000 1.304 134 W CB -0.597 28.943 29.460 0.133 0.000 1.148 134 W HN -0.071 nan 8.180 nan 0.000 0.494 135 L N 0.781 121.941 121.223 -0.106 0.000 1.978 135 L HA -0.338 4.004 4.340 0.003 0.000 0.218 135 L C 2.314 179.008 176.870 -0.295 0.000 1.075 135 L CA 2.144 56.760 54.840 -0.374 0.000 0.767 135 L CB -1.097 40.793 42.059 -0.281 0.000 0.890 135 L HN -0.015 nan 8.230 nan 0.000 0.434 136 D N -0.616 119.688 120.400 -0.159 0.000 2.123 136 D HA -0.232 4.410 4.640 0.003 0.000 0.196 136 D C 2.039 178.260 176.300 -0.133 0.000 0.992 136 D CA 1.320 55.250 54.000 -0.118 0.000 0.833 136 D CB -0.140 40.624 40.800 -0.060 0.000 0.954 136 D HN 0.420 nan 8.370 nan 0.000 0.455 137 E N 0.125 120.244 120.200 -0.136 0.000 2.072 137 E HA -0.187 4.165 4.350 0.003 0.000 0.191 137 E C 1.751 178.238 176.600 -0.188 0.000 0.985 137 E CA 0.833 57.161 56.400 -0.121 0.000 0.801 137 E CB 0.217 29.878 29.700 -0.064 0.000 0.750 137 E HN 0.133 nan 8.360 nan 0.000 0.452 138 Q N 0.149 119.743 119.800 -0.344 0.000 2.187 138 Q HA -0.029 4.312 4.340 0.003 0.000 0.199 138 Q C 2.413 178.257 176.000 -0.260 0.000 0.957 138 Q CA 0.611 56.192 55.803 -0.370 0.000 0.857 138 Q CB -0.027 28.297 28.738 -0.689 0.000 0.929 138 Q HN 0.402 nan 8.270 nan 0.000 0.453 139 L N 0.938 122.013 121.223 -0.246 0.000 2.109 139 L HA -0.125 4.217 4.340 0.003 0.000 0.207 139 L C 2.370 179.173 176.870 -0.113 0.000 1.086 139 L CA 1.415 56.156 54.840 -0.165 0.000 0.760 139 L CB -0.423 41.546 42.059 -0.150 0.000 0.910 139 L HN 0.208 nan 8.230 nan 0.000 0.437 140 S N -1.273 114.363 115.700 -0.106 0.000 2.489 140 S HA -0.004 4.467 4.470 0.003 0.000 0.228 140 S C 1.177 175.739 174.600 -0.064 0.000 0.995 140 S CA -0.171 57.985 58.200 -0.073 0.000 0.934 140 S CB -0.210 62.953 63.200 -0.062 0.000 0.771 140 S HN 0.207 nan 8.310 nan 0.000 0.522 141 R N 2.299 122.751 120.500 -0.080 0.000 2.740 141 R HA 0.040 4.381 4.340 0.003 0.000 0.263 141 R C 0.362 176.633 176.300 -0.048 0.000 0.997 141 R CA 0.280 56.341 56.100 -0.064 0.000 1.108 141 R CB -0.056 30.196 30.300 -0.081 0.000 0.969 141 R HN 0.421 nan 8.270 nan 0.000 0.431 142 D N 0.000 120.379 120.400 -0.035 0.000 6.856 142 D HA 0.000 4.642 4.640 0.003 0.000 0.175 142 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 142 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 142 D HN 0.000 nan 8.370 nan 0.000 0.683