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 1l5y_1_A DATA FIRST_RESID 5 DATA SEQUENCE PSVFLIDDDR DLRKAMQQTL ELAGFTVSSF ASATEALAGL SADFAGIVIS DATA SEQUENCE DIRMPGMDGL ALFRKILALD PDLPMILVTG HGDIPMAVQA IQDGAYDFIA DATA SEQUENCE KPFAADRLVQ SARRAEKKRR LVMENRSLRR AAEAASEGLK LAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.370 177.300 0.117 0.000 1.155 5 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 5 P CB 0.000 31.387 31.700 -0.521 0.000 0.726 6 S N 0.749 116.556 115.700 0.177 0.000 2.536 6 S HA 0.923 5.404 4.470 0.018 0.000 0.298 6 S C -0.836 173.992 174.600 0.382 0.000 1.083 6 S CA -0.525 57.832 58.200 0.262 0.000 0.995 6 S CB 1.335 64.601 63.200 0.108 0.000 1.058 6 S HN 0.200 nan 8.310 nan 0.000 0.488 7 V N 3.393 123.610 119.914 0.505 0.000 2.969 7 V HA 0.529 4.660 4.120 0.018 0.000 0.304 7 V C -1.690 174.760 176.094 0.593 0.000 1.192 7 V CA -0.795 61.788 62.300 0.472 0.000 0.962 7 V CB 1.841 33.748 31.823 0.140 0.000 1.045 7 V HN 0.805 nan 8.190 nan 0.000 0.428 8 F N 4.083 124.171 119.950 0.230 0.000 2.411 8 F HA 0.759 5.281 4.527 -0.007 0.000 0.352 8 F C -0.245 175.640 175.800 0.140 0.000 1.123 8 F CA -1.014 57.090 58.000 0.174 0.000 1.044 8 F CB 1.716 40.710 39.000 -0.010 0.000 1.135 8 F HN 0.355 nan 8.300 nan 0.000 0.461 9 L N 5.980 127.345 121.223 0.238 0.000 2.333 9 L HA 0.737 5.088 4.340 0.018 0.000 0.280 9 L C -1.338 175.636 176.870 0.173 0.000 1.004 9 L CA -0.452 54.472 54.840 0.140 0.000 0.820 9 L CB 1.107 43.199 42.059 0.054 0.000 1.247 9 L HN 0.410 nan 8.230 nan 0.000 0.416 10 I N 5.086 125.736 120.570 0.133 0.000 2.447 10 I HA 0.603 4.783 4.170 0.018 0.000 0.287 10 I C -0.908 175.256 176.117 0.079 0.000 1.023 10 I CA -0.177 61.201 61.300 0.129 0.000 1.083 10 I CB 1.834 39.900 38.000 0.109 0.000 1.245 10 I HN 0.509 nan 8.210 nan 0.000 0.434 11 D N 4.421 124.864 120.400 0.073 0.000 2.836 11 D HA 0.098 4.749 4.640 0.018 0.000 0.215 11 D C -0.245 176.085 176.300 0.049 0.000 1.255 11 D CA -0.258 53.776 54.000 0.056 0.000 0.822 11 D CB 2.183 43.017 40.800 0.057 0.000 1.656 11 D HN 0.666 nan 8.370 nan 0.000 0.511 12 D N 1.157 121.583 120.400 0.042 0.000 2.347 12 D HA -0.125 4.526 4.640 0.018 0.000 0.215 12 D C 0.285 176.602 176.300 0.028 0.000 0.976 12 D CA 0.065 54.084 54.000 0.033 0.000 0.884 12 D CB 0.291 41.105 40.800 0.024 0.000 0.915 12 D HN 0.205 nan 8.370 nan 0.000 0.526 13 D N 1.546 121.966 120.400 0.034 0.000 2.402 13 D HA 0.005 4.656 4.640 0.018 0.000 0.235 13 D C 1.361 177.672 176.300 0.018 0.000 1.226 13 D CA -0.283 53.734 54.000 0.028 0.000 0.918 13 D CB 0.716 41.539 40.800 0.038 0.000 1.043 13 D HN 0.047 nan 8.370 nan 0.000 0.506 14 R N 3.172 123.677 120.500 0.010 0.000 2.096 14 R HA -0.189 4.161 4.340 0.018 0.000 0.240 14 R C 0.731 177.029 176.300 -0.002 0.000 1.139 14 R CA 1.735 57.835 56.100 0.001 0.000 0.952 14 R CB 0.139 30.437 30.300 -0.005 0.000 0.854 14 R HN 0.382 nan 8.270 nan 0.000 0.436 15 D N 0.561 120.960 120.400 -0.003 0.000 2.117 15 D HA -0.176 4.474 4.640 0.018 0.000 0.197 15 D C 1.875 178.172 176.300 -0.005 0.000 0.987 15 D CA 0.919 54.914 54.000 -0.007 0.000 0.829 15 D CB -0.270 40.524 40.800 -0.011 0.000 0.961 15 D HN 0.204 nan 8.370 nan 0.000 0.460 16 L N 0.986 122.209 121.223 0.000 0.000 2.056 16 L HA -0.067 4.284 4.340 0.018 0.000 0.207 16 L C 2.296 179.183 176.870 0.029 0.000 1.078 16 L CA 1.497 56.342 54.840 0.008 0.000 0.749 16 L CB -0.394 41.675 42.059 0.017 0.000 0.901 16 L HN -0.151 nan 8.230 nan 0.000 0.433 17 R N -0.688 119.826 120.500 0.024 0.000 2.091 17 R HA -0.160 4.191 4.340 0.018 0.000 0.238 17 R C 2.166 178.470 176.300 0.006 0.000 1.136 17 R CA 1.304 57.417 56.100 0.021 0.000 0.959 17 R CB -0.013 30.292 30.300 0.009 0.000 0.856 17 R HN 0.254 nan 8.270 nan 0.000 0.437 18 K N 0.101 120.499 120.400 -0.003 0.000 2.026 18 K HA -0.082 4.249 4.320 0.018 0.000 0.208 18 K C 2.026 178.628 176.600 0.002 0.000 1.048 18 K CA 1.430 57.712 56.287 -0.010 0.000 0.929 18 K CB -0.445 32.047 32.500 -0.013 0.000 0.713 18 K HN 0.244 nan 8.250 nan 0.000 0.439 19 A N 1.320 124.144 122.820 0.007 0.000 1.902 19 A HA -0.116 4.215 4.320 0.018 0.000 0.217 19 A C 2.312 179.919 177.584 0.038 0.000 1.181 19 A CA 1.569 53.615 52.037 0.014 0.000 0.623 19 A CB -0.426 18.573 19.000 -0.001 0.000 0.818 19 A HN 0.200 nan 8.150 nan 0.000 0.443 20 M N -1.157 118.477 119.600 0.058 0.000 2.132 20 M HA -0.195 4.295 4.480 0.018 0.000 0.263 20 M C 2.496 178.818 176.300 0.036 0.000 1.065 20 M CA 1.918 57.267 55.300 0.082 0.000 1.122 20 M CB -0.288 32.374 32.600 0.104 0.000 1.365 20 M HN 0.666 nan 8.290 nan 0.000 0.411 21 Q N 0.493 120.304 119.800 0.019 0.000 2.084 21 Q HA -0.238 4.113 4.340 0.018 0.000 0.202 21 Q C 1.908 177.922 176.000 0.023 0.000 0.978 21 Q CA 1.642 57.449 55.803 0.007 0.000 0.844 21 Q CB 0.003 28.733 28.738 -0.013 0.000 0.898 21 Q HN 0.570 nan 8.270 nan 0.000 0.426 22 Q N -0.613 119.201 119.800 0.024 0.000 2.084 22 Q HA -0.129 4.221 4.340 0.018 0.000 0.202 22 Q C 2.117 178.146 176.000 0.048 0.000 0.978 22 Q CA 1.859 57.681 55.803 0.031 0.000 0.844 22 Q CB -0.017 28.734 28.738 0.022 0.000 0.898 22 Q HN 0.405 nan 8.270 nan 0.000 0.426 23 T N 1.604 116.188 114.554 0.051 0.000 2.720 23 T HA -0.124 4.237 4.350 0.018 0.000 0.268 23 T C 1.873 176.620 174.700 0.078 0.000 1.037 23 T CA 0.990 63.129 62.100 0.065 0.000 1.144 23 T CB -0.193 68.722 68.868 0.079 0.000 0.864 23 T HN 0.169 nan 8.240 nan 0.000 0.444 24 L N 0.464 121.719 121.223 0.053 0.000 2.141 24 L HA -0.036 4.314 4.340 0.018 0.000 0.209 24 L C 2.666 179.668 176.870 0.219 0.000 1.094 24 L CA 1.216 56.091 54.840 0.059 0.000 0.763 24 L CB -0.482 41.515 42.059 -0.105 0.000 0.908 24 L HN 0.316 nan 8.230 nan 0.000 0.437 25 E N -0.081 120.203 120.200 0.141 0.000 2.106 25 E HA -0.207 4.154 4.350 0.018 0.000 0.192 25 E C 2.227 178.899 176.600 0.119 0.000 0.984 25 E CA 0.648 57.130 56.400 0.136 0.000 0.806 25 E CB -0.043 29.704 29.700 0.078 0.000 0.750 25 E HN 0.306 nan 8.360 nan 0.000 0.458 26 L N 0.888 122.172 121.223 0.101 0.000 2.042 26 L HA -0.138 4.212 4.340 0.018 0.000 0.210 26 L C 2.143 179.071 176.870 0.096 0.000 1.076 26 L CA 1.809 56.697 54.840 0.080 0.000 0.749 26 L CB -0.774 41.326 42.059 0.068 0.000 0.893 26 L HN 0.074 nan 8.230 nan 0.000 0.432 27 A N -1.105 121.812 122.820 0.163 0.000 2.239 27 A HA 0.200 4.530 4.320 0.018 0.000 0.209 27 A C 1.640 179.279 177.584 0.092 0.000 1.171 27 A CA 1.021 53.174 52.037 0.194 0.000 0.768 27 A CB -0.658 18.569 19.000 0.378 0.000 0.790 27 A HN 0.755 nan 8.150 nan 0.000 0.478 28 G N -2.555 106.291 108.800 0.076 0.000 2.176 28 G HA2 -0.212 3.759 3.960 0.018 0.000 0.232 28 G HA3 -0.212 3.759 3.960 0.018 0.000 0.232 28 G C -0.043 174.785 174.900 -0.120 0.000 0.986 28 G CA 0.030 45.087 45.100 -0.072 0.000 0.643 28 G HN 0.328 nan 8.290 nan 0.000 0.522 29 F N 1.353 121.314 119.950 0.019 0.000 2.370 29 F HA 0.633 5.170 4.527 0.016 0.000 0.324 29 F C 1.053 176.876 175.800 0.038 0.000 1.116 29 F CA -0.239 57.779 58.000 0.030 0.000 1.123 29 F CB 1.288 40.312 39.000 0.040 0.000 1.238 29 F HN -0.104 nan 8.300 nan 0.000 0.536 30 T N 2.493 117.193 114.554 0.243 0.000 2.744 30 T HA 0.507 4.868 4.350 0.018 0.000 0.291 30 T C -0.492 174.326 174.700 0.197 0.000 0.957 30 T CA -0.470 61.730 62.100 0.167 0.000 1.002 30 T CB 0.710 69.661 68.868 0.137 0.000 0.919 30 T HN 0.255 nan 8.240 nan 0.000 0.468 31 V N 3.487 123.477 119.914 0.126 0.000 2.459 31 V HA 0.477 4.607 4.120 0.018 0.000 0.295 31 V C 0.101 176.184 176.094 -0.018 0.000 1.029 31 V CA -0.739 61.614 62.300 0.087 0.000 0.874 31 V CB 1.993 33.842 31.823 0.045 0.000 0.985 31 V HN 0.882 nan 8.190 nan 0.000 0.438 32 S N 3.130 118.786 115.700 -0.073 0.000 2.474 32 S HA 0.558 5.039 4.470 0.018 0.000 0.321 32 S C -0.008 174.311 174.600 -0.470 0.000 1.080 32 S CA -0.574 57.409 58.200 -0.362 0.000 1.106 32 S CB 1.313 64.191 63.200 -0.537 0.000 0.984 32 S HN 0.947 nan 8.310 nan 0.000 0.464 33 S N 2.721 118.063 115.700 -0.597 0.000 2.537 33 S HA 0.889 5.370 4.470 0.018 0.000 0.301 33 S C -0.912 173.220 174.600 -0.780 0.000 1.092 33 S CA -0.623 57.314 58.200 -0.439 0.000 1.048 33 S CB 0.621 63.697 63.200 -0.207 0.000 1.053 33 S HN 0.403 nan 8.310 nan 0.000 0.501 34 F N -0.546 119.336 119.950 -0.113 0.000 2.613 34 F HA 0.748 5.283 4.527 0.013 0.000 0.310 34 F C 0.817 176.589 175.800 -0.046 0.000 1.085 34 F CA -0.970 56.978 58.000 -0.088 0.000 0.945 34 F CB 1.745 40.688 39.000 -0.096 0.000 1.298 34 F HN 0.758 nan 8.300 nan 0.000 0.455 35 A N 0.214 123.122 122.820 0.147 0.000 2.095 35 A HA 0.261 4.592 4.320 0.018 0.000 0.212 35 A C 0.460 178.099 177.584 0.091 0.000 1.162 35 A CA 0.699 52.788 52.037 0.086 0.000 0.753 35 A CB -0.330 18.698 19.000 0.047 0.000 0.840 35 A HN 0.574 nan 8.150 nan 0.000 0.468 36 S N -1.331 114.441 115.700 0.119 0.000 2.473 36 S HA 0.667 5.148 4.470 0.018 0.000 0.307 36 S C 0.789 175.399 174.600 0.017 0.000 1.094 36 S CA -0.096 58.141 58.200 0.062 0.000 1.070 36 S CB 1.777 65.005 63.200 0.047 0.000 1.019 36 S HN 0.694 nan 8.310 nan 0.000 0.480 37 A N 3.033 125.852 122.820 -0.001 0.000 1.933 37 A HA -0.051 4.279 4.320 0.018 0.000 0.218 37 A C 2.249 179.786 177.584 -0.078 0.000 1.175 37 A CA 2.103 54.120 52.037 -0.033 0.000 0.628 37 A CB -1.673 17.325 19.000 -0.002 0.000 0.814 37 A HN 1.106 nan 8.150 nan 0.000 0.444 38 T N -2.707 111.814 114.554 -0.055 0.000 2.904 38 T HA -0.054 4.306 4.350 0.018 0.000 0.267 38 T C 1.583 176.223 174.700 -0.100 0.000 1.059 38 T CA 1.188 63.249 62.100 -0.064 0.000 1.137 38 T CB -0.171 68.677 68.868 -0.033 0.000 0.879 38 T HN 0.364 nan 8.240 nan 0.000 0.467 39 E N 1.795 121.934 120.200 -0.102 0.000 2.072 39 E HA 0.042 4.403 4.350 0.018 0.000 0.191 39 E C 2.617 178.955 176.600 -0.435 0.000 0.985 39 E CA 1.325 57.654 56.400 -0.120 0.000 0.801 39 E CB -0.736 28.991 29.700 0.045 0.000 0.750 39 E HN 0.651 nan 8.360 nan 0.000 0.452 40 A N 1.288 123.658 122.820 -0.751 0.000 1.877 40 A HA -0.172 4.159 4.320 0.018 0.000 0.216 40 A C 2.284 179.639 177.584 -0.382 0.000 1.186 40 A CA 1.422 52.761 52.037 -1.164 0.000 0.620 40 A CB -0.759 17.794 19.000 -0.745 0.000 0.822 40 A HN 0.258 nan 8.150 nan 0.000 0.443 41 L N -0.066 121.017 121.223 -0.233 0.000 2.042 41 L HA -0.134 4.217 4.340 0.018 0.000 0.210 41 L C 2.623 179.420 176.870 -0.122 0.000 1.076 41 L CA 2.214 56.967 54.840 -0.146 0.000 0.749 41 L CB -0.679 41.320 42.059 -0.101 0.000 0.893 41 L HN 0.360 nan 8.230 nan 0.000 0.432 42 A N -1.043 121.710 122.820 -0.111 0.000 2.125 42 A HA -0.015 4.315 4.320 0.018 0.000 0.219 42 A C 2.093 179.661 177.584 -0.027 0.000 1.156 42 A CA 1.341 53.342 52.037 -0.060 0.000 0.671 42 A CB -1.133 17.841 19.000 -0.042 0.000 0.794 42 A HN 0.541 nan 8.150 nan 0.000 0.459 43 G N -1.374 107.426 108.800 -0.000 0.000 3.126 43 G HA2 0.426 4.397 3.960 0.018 0.000 0.224 43 G HA3 0.426 4.397 3.960 0.018 0.000 0.224 43 G C 0.462 175.361 174.900 -0.002 0.000 1.142 43 G CA -0.286 44.886 45.100 0.121 0.000 0.759 43 G HN 0.353 nan 8.290 nan 0.000 0.550 44 L N 0.758 121.860 121.223 -0.202 0.000 2.469 44 L HA 0.685 5.036 4.340 0.018 0.000 0.253 44 L C 0.634 177.385 176.870 -0.199 0.000 1.143 44 L CA -0.410 54.166 54.840 -0.440 0.000 0.804 44 L CB 1.684 43.458 42.059 -0.476 0.000 1.214 44 L HN 0.234 nan 8.230 nan 0.000 0.476 45 S N -1.136 114.473 115.700 -0.150 0.000 2.627 45 S HA 0.442 4.923 4.470 0.018 0.000 0.268 45 S C -0.170 174.430 174.600 -0.001 0.000 1.130 45 S CA -0.180 57.992 58.200 -0.046 0.000 0.819 45 S CB 1.065 64.260 63.200 -0.009 0.000 1.100 45 S HN 0.660 nan 8.310 nan 0.000 0.465 46 A N 0.154 122.977 122.820 0.005 0.000 2.235 46 A HA 0.179 4.510 4.320 0.018 0.000 0.208 46 A C 1.032 178.634 177.584 0.029 0.000 1.172 46 A CA 1.011 53.058 52.037 0.015 0.000 0.786 46 A CB -0.666 18.336 19.000 0.003 0.000 0.804 46 A HN 0.747 nan 8.150 nan 0.000 0.479 47 D N -1.319 119.107 120.400 0.043 0.000 2.350 47 D HA 0.061 4.712 4.640 0.018 0.000 0.213 47 D C 0.075 176.420 176.300 0.075 0.000 1.031 47 D CA -0.151 53.874 54.000 0.043 0.000 0.861 47 D CB -0.063 40.760 40.800 0.039 0.000 0.926 47 D HN 0.396 nan 8.370 nan 0.000 0.520 48 F N 2.248 122.150 119.950 -0.079 0.000 2.602 48 F HA 0.131 4.678 4.527 0.033 0.000 0.385 48 F C 1.271 177.031 175.800 -0.066 0.000 1.063 48 F CA -0.740 57.199 58.000 -0.102 0.000 1.233 48 F CB 0.867 39.737 39.000 -0.217 0.000 1.067 48 F HN -0.121 nan 8.300 nan 0.000 0.564 49 A N 5.019 127.484 122.820 -0.591 0.000 2.218 49 A HA 0.356 4.687 4.320 0.018 0.000 0.209 49 A C 1.346 178.509 177.584 -0.703 0.000 1.168 49 A CA 0.688 52.431 52.037 -0.490 0.000 0.804 49 A CB -1.013 17.825 19.000 -0.269 0.000 0.834 49 A HN 0.866 nan 8.150 nan 0.000 0.482 50 G N -0.272 107.593 108.800 -1.559 0.000 2.695 50 G HA2 0.567 4.538 3.960 0.018 0.000 0.213 50 G HA3 0.567 4.538 3.960 0.018 0.000 0.213 50 G C 0.100 174.774 174.900 -0.377 0.000 1.406 50 G CA -0.019 44.522 45.100 -0.932 0.000 1.049 50 G HN 0.717 nan 8.290 nan 0.000 0.573 51 I N -3.425 117.190 120.570 0.075 0.000 3.239 51 I HA 0.801 4.982 4.170 0.018 0.000 0.314 51 I C -1.244 175.051 176.117 0.297 0.000 1.126 51 I CA -1.229 60.163 61.300 0.153 0.000 0.973 51 I CB 2.210 40.218 38.000 0.014 0.000 1.252 51 I HN 0.245 nan 8.210 nan 0.000 0.463 52 V N 3.244 123.263 119.914 0.175 0.000 2.540 52 V HA 0.525 4.656 4.120 0.018 0.000 0.302 52 V C -0.311 175.834 176.094 0.085 0.000 1.035 52 V CA -0.370 62.027 62.300 0.163 0.000 0.873 52 V CB 1.759 33.656 31.823 0.124 0.000 0.992 52 V HN 0.495 nan 8.190 nan 0.000 0.428 53 I N 3.562 124.176 120.570 0.073 0.000 2.439 53 I HA 0.537 4.718 4.170 0.018 0.000 0.285 53 I C -0.275 175.853 176.117 0.017 0.000 1.021 53 I CA -0.042 61.258 61.300 -0.001 0.000 1.091 53 I CB 1.892 39.857 38.000 -0.058 0.000 1.242 53 I HN 0.617 nan 8.210 nan 0.000 0.439 54 S N 4.147 119.842 115.700 -0.008 0.000 2.536 54 S HA 0.369 4.850 4.470 0.018 0.000 0.287 54 S C -0.880 173.702 174.600 -0.031 0.000 1.101 54 S CA -0.650 57.555 58.200 0.007 0.000 0.950 54 S CB 1.845 65.068 63.200 0.039 0.000 1.056 54 S HN 0.675 nan 8.310 nan 0.000 0.481 55 D N 2.074 122.473 120.400 -0.002 0.000 2.371 55 D HA 0.296 4.947 4.640 0.018 0.000 0.242 55 D C 1.065 177.366 176.300 0.001 0.000 1.218 55 D CA 0.091 54.090 54.000 -0.001 0.000 0.945 55 D CB 0.447 41.269 40.800 0.037 0.000 1.137 55 D HN 0.508 nan 8.370 nan 0.000 0.464 56 I N -0.223 120.354 120.570 0.012 0.000 3.132 56 I HA 0.104 4.284 4.170 0.018 0.000 0.255 56 I C 0.848 176.984 176.117 0.033 0.000 1.118 56 I CA -0.191 61.128 61.300 0.030 0.000 1.463 56 I CB 0.057 38.085 38.000 0.046 0.000 1.356 56 I HN 0.116 nan 8.210 nan 0.000 0.463 57 R N 2.769 123.284 120.500 0.024 0.000 2.248 57 R HA 0.520 4.870 4.340 0.018 0.000 0.328 57 R C -0.788 175.487 176.300 -0.041 0.000 1.067 57 R CA 0.455 56.525 56.100 -0.051 0.000 0.924 57 R CB 0.651 30.814 30.300 -0.228 0.000 1.013 57 R HN 0.293 nan 8.270 nan 0.000 0.454 58 M N 2.503 122.087 119.600 -0.027 0.000 2.644 58 M HA 0.358 4.849 4.480 0.018 0.000 0.273 58 M C -2.435 173.858 176.300 -0.012 0.000 1.253 58 M CA -1.921 53.372 55.300 -0.012 0.000 0.852 58 M CB 2.453 35.059 32.600 0.010 0.000 1.708 58 M HN 0.192 nan 8.290 nan 0.000 0.471 59 P HA 0.421 nan 4.420 nan 0.000 0.272 59 P C 0.276 177.577 177.300 0.001 0.000 1.223 59 P CA 0.693 63.790 63.100 -0.004 0.000 0.784 59 P CB 0.520 32.220 31.700 -0.000 0.000 0.923 60 G N 1.227 110.027 108.800 0.000 0.000 2.528 60 G HA2 -0.298 3.672 3.960 0.018 0.000 0.262 60 G HA3 -0.298 3.672 3.960 0.018 0.000 0.262 60 G C -0.013 174.889 174.900 0.003 0.000 1.200 60 G CA -0.008 45.093 45.100 0.002 0.000 0.951 60 G HN 0.731 nan 8.290 nan 0.000 0.566 61 M N 2.244 121.847 119.600 0.004 0.000 2.239 61 M HA 0.389 4.879 4.480 0.018 0.000 0.348 61 M C 0.601 176.910 176.300 0.015 0.000 1.239 61 M CA 0.127 55.432 55.300 0.008 0.000 1.114 61 M CB 0.350 32.952 32.600 0.003 0.000 1.641 61 M HN 0.868 nan 8.290 nan 0.000 0.453 62 D N 3.548 123.963 120.400 0.024 0.000 2.388 62 D HA 0.269 4.919 4.640 0.018 0.000 0.254 62 D C 0.927 177.258 176.300 0.052 0.000 1.111 62 D CA -0.218 53.801 54.000 0.033 0.000 0.993 62 D CB 0.792 41.612 40.800 0.033 0.000 1.118 62 D HN 0.740 nan 8.370 nan 0.000 0.502 63 G N -0.238 108.597 108.800 0.058 0.000 2.448 63 G HA2 -0.155 3.815 3.960 0.018 0.000 0.219 63 G HA3 -0.155 3.815 3.960 0.018 0.000 0.219 63 G C 1.617 176.598 174.900 0.134 0.000 1.127 63 G CA 0.399 45.545 45.100 0.076 0.000 0.766 63 G HN 0.466 nan 8.290 nan 0.000 0.552 64 L N 0.340 121.650 121.223 0.144 0.000 2.109 64 L HA 0.051 4.402 4.340 0.018 0.000 0.207 64 L C 3.322 180.312 176.870 0.199 0.000 1.086 64 L CA 0.844 55.816 54.840 0.220 0.000 0.760 64 L CB -0.257 41.912 42.059 0.184 0.000 0.910 64 L HN 0.292 nan 8.230 nan 0.000 0.437 65 A N -0.012 122.876 122.820 0.113 0.000 1.897 65 A HA -0.187 4.144 4.320 0.018 0.000 0.215 65 A C 2.168 179.782 177.584 0.049 0.000 1.181 65 A CA 1.329 53.402 52.037 0.060 0.000 0.620 65 A CB -0.571 18.450 19.000 0.036 0.000 0.821 65 A HN 0.311 nan 8.150 nan 0.000 0.443 66 L N -1.223 120.044 121.223 0.073 0.000 2.046 66 L HA -0.098 4.253 4.340 0.018 0.000 0.208 66 L C 2.144 179.074 176.870 0.100 0.000 1.077 66 L CA 2.321 57.198 54.840 0.062 0.000 0.747 66 L CB -0.920 41.178 42.059 0.065 0.000 0.896 66 L HN 0.415 nan 8.230 nan 0.000 0.432 67 F N 0.788 120.748 119.950 0.017 0.000 2.126 67 F HA -0.196 4.341 4.527 0.017 0.000 0.299 67 F C 2.522 178.335 175.800 0.021 0.000 1.096 67 F CA 1.802 59.818 58.000 0.027 0.000 1.255 67 F CB -0.488 38.541 39.000 0.049 0.000 0.997 67 F HN 0.069 nan 8.300 nan 0.000 0.479 68 R N 0.269 120.595 120.500 -0.291 0.000 2.096 68 R HA -0.131 4.220 4.340 0.018 0.000 0.235 68 R C 2.224 178.386 176.300 -0.230 0.000 1.127 68 R CA 1.389 57.276 56.100 -0.354 0.000 0.968 68 R CB -0.285 29.919 30.300 -0.159 0.000 0.861 68 R HN 0.205 nan 8.270 nan 0.000 0.440 69 K N 0.654 120.979 120.400 -0.125 0.000 2.057 69 K HA -0.088 4.242 4.320 0.018 0.000 0.206 69 K C 2.081 178.625 176.600 -0.094 0.000 1.050 69 K CA 1.150 57.384 56.287 -0.088 0.000 0.935 69 K CB -0.183 32.285 32.500 -0.053 0.000 0.715 69 K HN 0.250 nan 8.250 nan 0.000 0.439 70 I N 1.097 121.615 120.570 -0.087 0.000 2.252 70 I HA -0.252 3.929 4.170 0.018 0.000 0.245 70 I C 2.311 178.377 176.117 -0.085 0.000 1.102 70 I CA 0.813 62.081 61.300 -0.052 0.000 1.385 70 I CB -0.230 37.790 38.000 0.034 0.000 1.064 70 I HN 0.038 nan 8.210 nan 0.000 0.414 71 L N 0.492 121.593 121.223 -0.203 0.000 2.042 71 L HA -0.251 4.100 4.340 0.018 0.000 0.210 71 L C 2.770 179.567 176.870 -0.121 0.000 1.076 71 L CA 1.567 56.286 54.840 -0.201 0.000 0.749 71 L CB -0.666 41.164 42.059 -0.382 0.000 0.893 71 L HN 0.267 nan 8.230 nan 0.000 0.432 72 A N -0.559 122.188 122.820 -0.122 0.000 1.968 72 A HA -0.159 4.172 4.320 0.018 0.000 0.217 72 A C 2.136 179.687 177.584 -0.056 0.000 1.169 72 A CA 1.172 53.161 52.037 -0.080 0.000 0.638 72 A CB -0.451 18.503 19.000 -0.076 0.000 0.812 72 A HN 0.325 nan 8.150 nan 0.000 0.446 73 L N -0.638 120.551 121.223 -0.056 0.000 2.027 73 L HA 0.057 4.408 4.340 0.018 0.000 0.206 73 L C -0.098 176.756 176.870 -0.026 0.000 1.074 73 L CA 2.240 57.056 54.840 -0.040 0.000 0.745 73 L CB 0.040 42.072 42.059 -0.045 0.000 0.898 73 L HN 0.378 nan 8.230 nan 0.000 0.433 74 D N -1.569 118.819 120.400 -0.019 0.000 2.333 74 D HA 0.162 4.813 4.640 0.018 0.000 0.225 74 D C -2.282 174.021 176.300 0.005 0.000 1.345 74 D CA -1.211 52.786 54.000 -0.004 0.000 0.971 74 D CB 1.347 42.151 40.800 0.008 0.000 1.451 74 D HN 0.000 nan 8.370 nan 0.000 0.561 75 P HA -0.017 nan 4.420 nan 0.000 0.231 75 P C 0.141 177.470 177.300 0.049 0.000 1.158 75 P CA 0.586 63.696 63.100 0.017 0.000 0.763 75 P CB 0.537 32.241 31.700 0.006 0.000 0.805 76 D N -0.438 119.985 120.400 0.039 0.000 2.368 76 D HA 0.126 4.777 4.640 0.018 0.000 0.218 76 D C 0.436 176.763 176.300 0.045 0.000 1.112 76 D CA -0.094 53.934 54.000 0.045 0.000 0.834 76 D CB 0.212 41.027 40.800 0.026 0.000 0.953 76 D HN 0.259 nan 8.370 nan 0.000 0.505 77 L N 2.399 123.657 121.223 0.058 0.000 2.259 77 L HA 0.312 4.663 4.340 0.018 0.000 0.288 77 L C -2.445 174.484 176.870 0.099 0.000 1.051 77 L CA -1.649 53.230 54.840 0.064 0.000 0.824 77 L CB 1.153 43.257 42.059 0.076 0.000 1.206 77 L HN -0.331 nan 8.230 nan 0.000 0.429 78 P HA 0.064 nan 4.420 nan 0.000 0.264 78 P C -0.804 176.561 177.300 0.108 0.000 1.193 78 P CA -0.017 63.129 63.100 0.077 0.000 0.763 78 P CB 0.624 32.252 31.700 -0.120 0.000 0.810 79 M N 4.799 124.498 119.600 0.165 0.000 2.190 79 M HA 0.456 4.946 4.480 0.018 0.000 0.312 79 M C -1.709 174.611 176.300 0.034 0.000 0.990 79 M CA -0.355 55.016 55.300 0.118 0.000 0.927 79 M CB 0.829 33.561 32.600 0.220 0.000 1.571 79 M HN 0.140 nan 8.290 nan 0.000 0.427 80 I N 6.179 126.752 120.570 0.005 0.000 2.362 80 I HA 0.388 4.568 4.170 0.018 0.000 0.289 80 I C -1.078 174.967 176.117 -0.120 0.000 0.994 80 I CA -0.612 60.668 61.300 -0.034 0.000 1.158 80 I CB 1.329 39.309 38.000 -0.034 0.000 1.315 80 I HN 0.672 nan 8.210 nan 0.000 0.451 81 L N 7.028 128.134 121.223 -0.196 0.000 2.307 81 L HA 0.600 4.951 4.340 0.018 0.000 0.282 81 L C -0.596 176.016 176.870 -0.430 0.000 1.051 81 L CA -0.746 53.918 54.840 -0.294 0.000 0.804 81 L CB 1.728 43.585 42.059 -0.337 0.000 1.197 81 L HN 0.272 nan 8.230 nan 0.000 0.431 82 V N 1.693 121.398 119.914 -0.349 0.000 2.588 82 V HA 0.691 4.822 4.120 0.018 0.000 0.304 82 V C -0.263 175.693 176.094 -0.231 0.000 1.042 82 V CA -0.398 61.717 62.300 -0.309 0.000 0.877 82 V CB 2.055 33.755 31.823 -0.205 0.000 0.996 82 V HN 0.826 nan 8.190 nan 0.000 0.425 83 T N 2.247 116.673 114.554 -0.212 0.000 2.942 83 T HA 0.573 4.934 4.350 0.018 0.000 0.327 83 T C 0.479 175.161 174.700 -0.030 0.000 1.360 83 T CA 0.380 62.428 62.100 -0.087 0.000 1.055 83 T CB 1.808 70.604 68.868 -0.120 0.000 1.261 83 T HN 0.873 nan 8.240 nan 0.000 0.485 84 G N 0.870 109.645 108.800 -0.042 0.000 3.277 84 G HA2 0.226 4.197 3.960 0.018 0.000 0.243 84 G HA3 0.226 4.197 3.960 0.018 0.000 0.243 84 G C 0.130 174.751 174.900 -0.464 0.000 1.107 84 G CA -0.167 44.792 45.100 -0.235 0.000 0.771 84 G HN 0.771 nan 8.290 nan 0.000 0.544 85 H N -0.578 118.518 119.070 0.044 0.000 2.562 85 H HA 0.420 4.987 4.556 0.018 0.000 0.249 85 H C 1.093 176.477 175.328 0.092 0.000 1.195 85 H CA -0.271 55.811 56.048 0.056 0.000 0.938 85 H CB 0.845 30.633 29.762 0.043 0.000 1.891 85 H HN 0.254 nan 8.280 nan 0.000 0.595 86 G N -0.016 108.899 108.800 0.192 0.000 2.552 86 G HA2 0.495 4.466 3.960 0.018 0.000 0.318 86 G HA3 0.495 4.466 3.960 0.018 0.000 0.318 86 G C -0.683 174.321 174.900 0.173 0.000 1.240 86 G CA -0.485 44.776 45.100 0.269 0.000 1.002 86 G HN 0.344 nan 8.290 nan 0.000 0.493 87 D N -2.447 118.031 120.400 0.129 0.000 2.664 87 D HA 0.254 4.904 4.640 0.018 0.000 0.292 87 D C 1.004 177.289 176.300 -0.025 0.000 1.214 87 D CA -0.839 53.192 54.000 0.051 0.000 0.932 87 D CB 0.572 41.395 40.800 0.037 0.000 1.420 87 D HN 0.213 nan 8.370 nan 0.000 0.471 88 I N -0.089 120.458 120.570 -0.039 0.000 2.179 88 I HA -0.095 4.086 4.170 0.018 0.000 0.242 88 I C -0.707 175.335 176.117 -0.125 0.000 1.088 88 I CA 1.038 62.287 61.300 -0.086 0.000 1.357 88 I CB -1.046 36.924 38.000 -0.050 0.000 1.051 88 I HN 0.408 nan 8.210 nan 0.000 0.409 89 P HA -0.218 nan 4.420 nan 0.000 0.217 89 P C 1.848 179.080 177.300 -0.113 0.000 1.150 89 P CA 1.683 64.735 63.100 -0.080 0.000 0.832 89 P CB -0.142 31.535 31.700 -0.039 0.000 0.787 90 M N -0.314 119.215 119.600 -0.118 0.000 2.132 90 M HA -0.081 4.410 4.480 0.018 0.000 0.263 90 M C 2.100 178.161 176.300 -0.398 0.000 1.065 90 M CA 2.032 57.255 55.300 -0.128 0.000 1.122 90 M CB -0.442 32.155 32.600 -0.004 0.000 1.365 90 M HN -0.115 nan 8.290 nan 0.000 0.411 91 A N -0.292 122.067 122.820 -0.767 0.000 1.898 91 A HA -0.105 4.226 4.320 0.018 0.000 0.216 91 A C 2.046 179.240 177.584 -0.651 0.000 1.181 91 A CA 1.719 52.885 52.037 -1.451 0.000 0.620 91 A CB -1.108 17.126 19.000 -1.277 0.000 0.819 91 A HN 0.408 nan 8.150 nan 0.000 0.442 92 V N -0.238 119.456 119.914 -0.366 0.000 2.287 92 V HA -0.300 3.831 4.120 0.018 0.000 0.248 92 V C 2.784 178.789 176.094 -0.149 0.000 1.053 92 V CA 2.489 64.668 62.300 -0.201 0.000 1.027 92 V CB -0.676 31.069 31.823 -0.130 0.000 0.646 92 V HN 0.688 nan 8.190 nan 0.000 0.447 93 Q N -0.049 119.672 119.800 -0.132 0.000 2.119 93 Q HA -0.090 4.261 4.340 0.018 0.000 0.201 93 Q C 2.135 178.128 176.000 -0.013 0.000 0.972 93 Q CA 1.949 57.722 55.803 -0.051 0.000 0.847 93 Q CB -0.590 28.136 28.738 -0.020 0.000 0.903 93 Q HN 0.620 nan 8.270 nan 0.000 0.433 94 A N 0.329 123.109 122.820 -0.066 0.000 1.877 94 A HA -0.166 4.164 4.320 0.018 0.000 0.216 94 A C 1.921 179.482 177.584 -0.038 0.000 1.186 94 A CA 1.559 53.585 52.037 -0.018 0.000 0.620 94 A CB -0.694 18.298 19.000 -0.013 0.000 0.822 94 A HN 0.433 nan 8.150 nan 0.000 0.443 95 I N -0.084 120.435 120.570 -0.085 0.000 2.252 95 I HA -0.238 3.943 4.170 0.018 0.000 0.245 95 I C 2.575 178.686 176.117 -0.010 0.000 1.102 95 I CA 1.491 62.754 61.300 -0.060 0.000 1.385 95 I CB -1.640 36.307 38.000 -0.088 0.000 1.064 95 I HN 0.487 nan 8.210 nan 0.000 0.414 96 Q N 0.295 120.090 119.800 -0.009 0.000 2.170 96 Q HA -0.199 4.152 4.340 0.018 0.000 0.203 96 Q C 1.282 177.320 176.000 0.064 0.000 0.976 96 Q CA 1.273 57.085 55.803 0.015 0.000 0.858 96 Q CB -0.069 28.670 28.738 0.001 0.000 0.907 96 Q HN 0.475 nan 8.270 nan 0.000 0.433 97 D N -1.217 119.255 120.400 0.119 0.000 2.363 97 D HA 0.030 4.681 4.640 0.018 0.000 0.226 97 D C 0.950 177.427 176.300 0.295 0.000 1.020 97 D CA 0.981 55.099 54.000 0.197 0.000 0.892 97 D CB 0.542 41.518 40.800 0.293 0.000 0.900 97 D HN 0.444 nan 8.370 nan 0.000 0.531 98 G N -0.160 108.788 108.800 0.246 0.000 2.184 98 G HA2 -0.140 3.831 3.960 0.018 0.000 0.206 98 G HA3 -0.140 3.831 3.960 0.018 0.000 0.206 98 G C 0.513 175.582 174.900 0.280 0.000 0.995 98 G CA -0.038 45.224 45.100 0.269 0.000 0.651 98 G HN 0.550 nan 8.290 nan 0.000 0.511 99 A N -0.355 122.491 122.820 0.042 0.000 2.511 99 A HA 0.530 4.861 4.320 0.018 0.000 0.242 99 A C 0.863 178.422 177.584 -0.042 0.000 1.069 99 A CA 0.984 52.844 52.037 -0.294 0.000 0.763 99 A CB 0.239 18.906 19.000 -0.555 0.000 1.001 99 A HN 1.149 nan 8.150 nan 0.000 0.498 100 Y N 1.126 121.390 120.300 -0.060 0.000 2.181 100 Y HA -0.039 4.522 4.550 0.019 0.000 0.288 100 Y C 0.661 176.544 175.900 -0.028 0.000 1.146 100 Y CA 2.404 60.494 58.100 -0.017 0.000 1.164 100 Y CB 0.310 38.767 38.460 -0.005 0.000 0.982 100 Y HN 0.752 nan 8.280 nan 0.000 0.515 101 D N -2.364 118.030 120.400 -0.010 0.000 2.615 101 D HA 0.202 4.853 4.640 0.018 0.000 0.267 101 D C -2.218 174.100 176.300 0.031 0.000 1.236 101 D CA -0.589 53.389 54.000 -0.035 0.000 0.839 101 D CB 1.345 42.154 40.800 0.014 0.000 1.380 101 D HN -0.154 nan 8.370 nan 0.000 0.433 102 F N 1.892 121.773 119.950 -0.115 0.000 2.671 102 F HA 0.538 5.075 4.527 0.018 0.000 0.332 102 F C -1.445 174.310 175.800 -0.076 0.000 1.189 102 F CA -0.534 57.404 58.000 -0.103 0.000 0.988 102 F CB 0.745 39.684 39.000 -0.101 0.000 1.258 102 F HN 0.215 nan 8.300 nan 0.000 0.471 103 I N 5.644 126.066 120.570 -0.246 0.000 2.406 103 I HA 0.606 4.786 4.170 0.018 0.000 0.290 103 I C -0.045 175.995 176.117 -0.128 0.000 0.999 103 I CA -0.991 60.225 61.300 -0.140 0.000 1.124 103 I CB 1.772 39.620 38.000 -0.253 0.000 1.289 103 I HN 0.711 nan 8.210 nan 0.000 0.441 104 A N 6.739 129.585 122.820 0.044 0.000 2.354 104 A HA 0.489 4.820 4.320 0.018 0.000 0.269 104 A C -0.189 177.491 177.584 0.160 0.000 1.109 104 A CA -0.494 51.590 52.037 0.077 0.000 0.800 104 A CB 0.414 19.480 19.000 0.110 0.000 1.045 104 A HN 0.709 nan 8.150 nan 0.000 0.489 105 K N 2.637 123.110 120.400 0.122 0.000 2.143 105 K HA 0.443 4.774 4.320 0.018 0.000 0.272 105 K C -2.347 174.250 176.600 -0.006 0.000 1.001 105 K CA -1.417 54.931 56.287 0.101 0.000 0.915 105 K CB 0.824 33.342 32.500 0.030 0.000 1.047 105 K HN 0.616 nan 8.250 nan 0.000 0.458 106 P HA 0.193 nan 4.420 nan 0.000 0.278 106 P C -1.128 176.138 177.300 -0.057 0.000 1.238 106 P CA -0.385 62.620 63.100 -0.159 0.000 0.794 106 P CB 0.450 32.054 31.700 -0.160 0.000 0.955 107 F N -0.645 119.290 119.950 -0.025 0.000 2.593 107 F HA 0.789 5.327 4.527 0.018 0.000 0.320 107 F C -0.443 175.349 175.800 -0.012 0.000 1.060 107 F CA -1.883 56.106 58.000 -0.018 0.000 0.940 107 F CB 0.645 39.630 39.000 -0.025 0.000 1.268 107 F HN 0.408 nan 8.300 nan 0.000 0.475 108 A N 1.045 124.019 122.820 0.257 0.000 2.371 108 A HA 0.626 4.957 4.320 0.018 0.000 0.257 108 A C 1.207 178.959 177.584 0.280 0.000 1.089 108 A CA -0.092 52.043 52.037 0.163 0.000 0.794 108 A CB 0.284 19.347 19.000 0.105 0.000 1.029 108 A HN 1.442 nan 8.150 nan 0.000 0.488 109 A N 1.462 124.394 122.820 0.186 0.000 1.908 109 A HA -0.218 4.113 4.320 0.018 0.000 0.218 109 A C 1.638 179.307 177.584 0.142 0.000 1.181 109 A CA 2.439 54.594 52.037 0.197 0.000 0.627 109 A CB -0.913 18.156 19.000 0.115 0.000 0.818 109 A HN 1.044 nan 8.150 nan 0.000 0.445 110 D N -0.930 119.533 120.400 0.105 0.000 2.218 110 D HA -0.204 4.447 4.640 0.018 0.000 0.204 110 D C 1.896 178.236 176.300 0.067 0.000 0.976 110 D CA 1.472 55.519 54.000 0.078 0.000 0.853 110 D CB -0.124 40.714 40.800 0.063 0.000 0.939 110 D HN 0.416 nan 8.370 nan 0.000 0.481 111 R N -0.117 120.431 120.500 0.079 0.000 2.066 111 R HA -0.028 4.322 4.340 0.018 0.000 0.232 111 R C 2.156 178.440 176.300 -0.028 0.000 1.131 111 R CA 1.206 57.331 56.100 0.042 0.000 0.955 111 R CB -0.870 29.470 30.300 0.066 0.000 0.851 111 R HN 0.347 nan 8.270 nan 0.000 0.432 112 L N -0.071 121.103 121.223 -0.082 0.000 2.027 112 L HA -0.050 4.301 4.340 0.018 0.000 0.206 112 L C 1.953 178.760 176.870 -0.105 0.000 1.074 112 L CA 1.601 56.308 54.840 -0.221 0.000 0.745 112 L CB -0.506 41.344 42.059 -0.348 0.000 0.898 112 L HN 0.090 nan 8.230 nan 0.000 0.433 113 V N 0.111 120.014 119.914 -0.018 0.000 2.295 113 V HA -0.329 3.802 4.120 0.018 0.000 0.246 113 V C 2.656 178.794 176.094 0.073 0.000 1.049 113 V CA 2.123 64.443 62.300 0.033 0.000 1.024 113 V CB -0.777 31.099 31.823 0.089 0.000 0.648 113 V HN 0.734 nan 8.190 nan 0.000 0.447 114 Q N -0.381 119.458 119.800 0.065 0.000 2.124 114 Q HA -0.228 4.123 4.340 0.018 0.000 0.202 114 Q C 2.395 178.452 176.000 0.094 0.000 0.977 114 Q CA 2.185 58.037 55.803 0.081 0.000 0.850 114 Q CB -0.244 28.533 28.738 0.065 0.000 0.901 114 Q HN 0.575 nan 8.270 nan 0.000 0.429 115 S N -0.510 115.234 115.700 0.072 0.000 2.368 115 S HA -0.079 4.402 4.470 0.018 0.000 0.224 115 S C 1.945 176.593 174.600 0.081 0.000 1.029 115 S CA 1.058 59.337 58.200 0.132 0.000 0.988 115 S CB -0.354 62.894 63.200 0.081 0.000 0.838 115 S HN 0.570 nan 8.310 nan 0.000 0.462 116 A N 1.920 124.730 122.820 -0.016 0.000 1.902 116 A HA -0.106 4.225 4.320 0.018 0.000 0.217 116 A C 2.172 179.839 177.584 0.138 0.000 1.181 116 A CA 1.785 53.765 52.037 -0.094 0.000 0.623 116 A CB -0.801 17.965 19.000 -0.391 0.000 0.818 116 A HN 0.634 nan 8.150 nan 0.000 0.443 117 R N -0.398 120.268 120.500 0.277 0.000 2.083 117 R HA -0.158 4.193 4.340 0.018 0.000 0.237 117 R C 2.391 178.757 176.300 0.110 0.000 1.137 117 R CA 1.862 58.131 56.100 0.282 0.000 0.951 117 R CB -0.264 30.145 30.300 0.181 0.000 0.851 117 R HN 0.532 nan 8.270 nan 0.000 0.434 118 R N -0.276 120.271 120.500 0.078 0.000 2.092 118 R HA -0.039 4.312 4.340 0.018 0.000 0.231 118 R C 2.367 178.593 176.300 -0.122 0.000 1.119 118 R CA 1.233 57.364 56.100 0.051 0.000 0.970 118 R CB -0.294 30.115 30.300 0.182 0.000 0.864 118 R HN 0.289 nan 8.270 nan 0.000 0.440 119 A N 1.218 123.809 122.820 -0.382 0.000 1.898 119 A HA -0.184 4.146 4.320 0.018 0.000 0.216 119 A C 2.097 179.490 177.584 -0.319 0.000 1.181 119 A CA 1.218 52.773 52.037 -0.803 0.000 0.620 119 A CB -0.337 18.102 19.000 -0.936 0.000 0.819 119 A HN 0.216 nan 8.150 nan 0.000 0.442 120 E N 0.378 120.509 120.200 -0.116 0.000 2.077 120 E HA -0.226 4.135 4.350 0.018 0.000 0.193 120 E C 2.026 178.590 176.600 -0.060 0.000 0.989 120 E CA 1.605 57.991 56.400 -0.023 0.000 0.800 120 E CB -0.223 29.573 29.700 0.160 0.000 0.746 120 E HN 0.679 nan 8.360 nan 0.000 0.452 121 K N 0.915 121.285 120.400 -0.050 0.000 2.097 121 K HA -0.163 4.168 4.320 0.018 0.000 0.205 121 K C 2.316 178.889 176.600 -0.045 0.000 1.050 121 K CA 1.387 57.648 56.287 -0.044 0.000 0.938 121 K CB -0.098 32.390 32.500 -0.021 0.000 0.718 121 K HN -0.077 nan 8.250 nan 0.000 0.442 122 K N 0.526 120.891 120.400 -0.058 0.000 2.057 122 K HA -0.214 4.116 4.320 0.018 0.000 0.207 122 K C 2.287 178.859 176.600 -0.047 0.000 1.049 122 K CA 1.444 57.710 56.287 -0.035 0.000 0.931 122 K CB -0.077 32.406 32.500 -0.029 0.000 0.714 122 K HN -0.038 nan 8.250 nan 0.000 0.440 123 R N 1.326 121.778 120.500 -0.081 0.000 2.075 123 R HA -0.066 4.285 4.340 0.018 0.000 0.232 123 R C 2.250 178.504 176.300 -0.077 0.000 1.126 123 R CA 1.626 57.678 56.100 -0.080 0.000 0.963 123 R CB -0.429 29.803 30.300 -0.114 0.000 0.858 123 R HN 0.222 nan 8.270 nan 0.000 0.435 124 R N -0.002 120.451 120.500 -0.078 0.000 2.091 124 R HA -0.104 4.247 4.340 0.018 0.000 0.238 124 R C 2.071 178.342 176.300 -0.049 0.000 1.136 124 R CA 1.848 57.906 56.100 -0.071 0.000 0.959 124 R CB -0.438 29.820 30.300 -0.069 0.000 0.856 124 R HN 0.310 nan 8.270 nan 0.000 0.437 125 L N 0.160 121.361 121.223 -0.037 0.000 2.046 125 L HA -0.165 4.186 4.340 0.018 0.000 0.208 125 L C 2.456 179.314 176.870 -0.020 0.000 1.077 125 L CA 0.950 55.776 54.840 -0.023 0.000 0.747 125 L CB -0.324 41.728 42.059 -0.012 0.000 0.896 125 L HN 0.105 nan 8.230 nan 0.000 0.432 126 V N -0.483 119.418 119.914 -0.022 0.000 2.287 126 V HA -0.313 3.818 4.120 0.018 0.000 0.248 126 V C 2.546 178.626 176.094 -0.023 0.000 1.053 126 V CA 1.621 63.911 62.300 -0.017 0.000 1.027 126 V CB -0.412 31.402 31.823 -0.015 0.000 0.646 126 V HN 0.385 nan 8.190 nan 0.000 0.447 127 M N -0.558 119.021 119.600 -0.036 0.000 2.229 127 M HA -0.127 4.364 4.480 0.018 0.000 0.264 127 M C 2.109 178.391 176.300 -0.029 0.000 1.063 127 M CA 1.442 56.720 55.300 -0.038 0.000 1.114 127 M CB -1.222 31.343 32.600 -0.058 0.000 1.387 127 M HN 0.540 nan 8.290 nan 0.000 0.420 128 E N 0.729 120.912 120.200 -0.029 0.000 2.047 128 E HA -0.242 4.119 4.350 0.018 0.000 0.191 128 E C 1.837 178.427 176.600 -0.016 0.000 0.987 128 E CA 1.550 57.936 56.400 -0.023 0.000 0.799 128 E CB -0.041 29.645 29.700 -0.023 0.000 0.752 128 E HN 0.484 nan 8.360 nan 0.000 0.449 129 N N 0.721 119.413 118.700 -0.014 0.000 2.104 129 N HA -0.229 4.522 4.740 0.018 0.000 0.190 129 N C 1.961 177.466 175.510 -0.008 0.000 1.024 129 N CA 1.660 54.705 53.050 -0.009 0.000 0.853 129 N CB -0.162 38.321 38.487 -0.006 0.000 1.008 129 N HN 0.087 nan 8.380 nan 0.000 0.424 130 R N -0.319 120.175 120.500 -0.010 0.000 2.075 130 R HA -0.056 4.294 4.340 0.018 0.000 0.232 130 R C 2.236 178.531 176.300 -0.008 0.000 1.126 130 R CA 1.526 57.621 56.100 -0.009 0.000 0.963 130 R CB -0.519 29.775 30.300 -0.010 0.000 0.858 130 R HN 0.283 nan 8.270 nan 0.000 0.435 131 S N 0.426 116.120 115.700 -0.011 0.000 2.345 131 S HA -0.078 4.402 4.470 0.018 0.000 0.220 131 S C 2.037 176.633 174.600 -0.008 0.000 1.031 131 S CA 1.081 59.275 58.200 -0.010 0.000 0.996 131 S CB -0.264 62.928 63.200 -0.013 0.000 0.882 131 S HN 0.374 nan 8.310 nan 0.000 0.445 132 L N 0.814 122.032 121.223 -0.008 0.000 2.043 132 L HA -0.161 4.190 4.340 0.018 0.000 0.212 132 L C 2.965 179.832 176.870 -0.005 0.000 1.075 132 L CA 1.733 56.569 54.840 -0.007 0.000 0.752 132 L CB -0.507 41.548 42.059 -0.007 0.000 0.891 132 L HN 0.317 nan 8.230 nan 0.000 0.432 133 R N -0.521 119.976 120.500 -0.005 0.000 2.092 133 R HA -0.094 4.257 4.340 0.018 0.000 0.231 133 R C 2.421 178.720 176.300 -0.003 0.000 1.119 133 R CA 1.008 57.106 56.100 -0.003 0.000 0.970 133 R CB -0.198 30.100 30.300 -0.003 0.000 0.864 133 R HN 0.288 nan 8.270 nan 0.000 0.440 134 R N 0.116 120.614 120.500 -0.003 0.000 2.115 134 R HA -0.019 4.331 4.340 0.018 0.000 0.230 134 R C 2.153 178.451 176.300 -0.002 0.000 1.111 134 R CA 1.170 57.269 56.100 -0.002 0.000 0.976 134 R CB -0.148 30.151 30.300 -0.002 0.000 0.870 134 R HN 0.193 nan 8.270 nan 0.000 0.445 135 A N 0.848 123.666 122.820 -0.003 0.000 2.014 135 A HA 0.108 4.439 4.320 0.018 0.000 0.218 135 A C 1.139 178.722 177.584 -0.002 0.000 1.163 135 A CA 1.061 53.097 52.037 -0.003 0.000 0.652 135 A CB 0.059 19.057 19.000 -0.003 0.000 0.808 135 A HN 0.274 nan 8.150 nan 0.000 0.449 136 A N -0.265 122.553 122.820 -0.002 0.000 2.582 136 A HA 0.571 4.902 4.320 0.018 0.000 0.336 136 A C 1.016 178.599 177.584 -0.001 0.000 1.445 136 A CA 0.672 52.708 52.037 -0.002 0.000 0.997 136 A CB -0.336 18.662 19.000 -0.002 0.000 1.148 136 A HN 0.615 nan 8.150 nan 0.000 0.514 137 E N 2.040 122.239 120.200 -0.001 0.000 2.114 137 E HA -0.200 4.161 4.350 0.018 0.000 0.199 137 E C 1.950 178.549 176.600 -0.001 0.000 1.008 137 E CA 2.199 58.599 56.400 -0.001 0.000 0.810 137 E CB -0.739 28.961 29.700 -0.001 0.000 0.739 137 E HN 1.495 nan 8.360 nan 0.000 0.456 138 A N 0.157 122.976 122.820 -0.001 0.000 2.172 138 A HA 0.407 4.738 4.320 0.018 0.000 0.216 138 A C 2.593 180.176 177.584 -0.001 0.000 1.154 138 A CA 1.630 53.666 52.037 -0.001 0.000 0.701 138 A CB -0.370 18.630 19.000 -0.001 0.000 0.789 138 A HN 1.006 nan 8.150 nan 0.000 0.465 139 A N -0.593 122.227 122.820 -0.001 0.000 2.167 139 A HA 0.272 4.603 4.320 0.018 0.000 0.214 139 A C 1.212 178.795 177.584 -0.001 0.000 1.151 139 A CA 0.476 52.512 52.037 -0.001 0.000 0.735 139 A CB -0.218 18.781 19.000 -0.001 0.000 0.802 139 A HN 0.318 nan 8.150 nan 0.000 0.467 140 S N 0.909 116.608 115.700 -0.001 0.000 2.523 140 S HA 0.402 4.883 4.470 0.018 0.000 0.275 140 S C -0.027 174.573 174.600 -0.001 0.000 1.281 140 S CA -0.326 57.873 58.200 -0.001 0.000 1.050 140 S CB 0.870 64.070 63.200 -0.001 0.000 0.937 140 S HN 0.585 nan 8.310 nan 0.000 0.492 141 E N 0.684 120.884 120.200 -0.001 0.000 2.396 141 E HA 0.727 5.088 4.350 0.018 0.000 0.251 141 E C 0.644 177.244 176.600 -0.000 0.000 0.949 141 E CA -0.887 55.513 56.400 -0.000 0.000 0.834 141 E CB 1.110 30.810 29.700 -0.000 0.000 1.309 141 E HN 0.750 nan 8.360 nan 0.000 0.405 142 G N 0.291 109.091 108.800 -0.000 0.000 2.598 142 G HA2 -0.272 3.699 3.960 0.018 0.000 0.244 142 G HA3 -0.272 3.699 3.960 0.018 0.000 0.244 142 G C -0.635 174.265 174.900 -0.001 0.000 1.302 142 G CA -0.219 44.880 45.100 -0.001 0.000 0.903 142 G HN 0.432 nan 8.290 nan 0.000 0.575 143 L N 0.742 121.964 121.223 -0.001 0.000 2.601 143 L HA 0.449 4.800 4.340 0.018 0.000 0.277 143 L C 0.421 177.290 176.870 -0.001 0.000 1.219 143 L CA 0.516 55.356 54.840 -0.001 0.000 0.915 143 L CB 0.104 42.162 42.059 -0.001 0.000 1.160 143 L HN 0.584 nan 8.230 nan 0.000 0.494 144 K N 6.136 126.535 120.400 -0.001 0.000 2.328 144 K HA 0.604 4.935 4.320 0.018 0.000 0.246 144 K C -1.094 175.506 176.600 -0.000 0.000 0.955 144 K CA -0.602 55.685 56.287 -0.000 0.000 0.817 144 K CB 1.969 34.469 32.500 -0.000 0.000 1.208 144 K HN 0.578 nan 8.250 nan 0.000 0.432 145 L N 1.105 122.327 121.223 -0.000 0.000 2.362 145 L HA 0.744 5.094 4.340 0.018 0.000 0.271 145 L C -0.411 176.459 176.870 -0.000 0.000 1.002 145 L CA -0.956 53.884 54.840 -0.000 0.000 0.818 145 L CB 2.062 44.120 42.059 -0.000 0.000 1.298 145 L HN 0.723 nan 8.230 nan 0.000 0.420 146 A N 1.696 124.516 122.820 -0.000 0.000 2.515 146 A HA 0.906 5.237 4.320 0.018 0.000 0.296 146 A C -0.298 177.286 177.584 -0.000 0.000 1.094 146 A CA -0.265 51.772 52.037 -0.000 0.000 0.718 146 A CB 1.527 20.527 19.000 -0.000 0.000 1.307 146 A HN 0.784 nan 8.150 nan 0.000 0.408 147 A N 0.000 122.820 122.820 0.000 0.000 2.254 147 A HA 0.000 4.331 4.320 0.018 0.000 0.244 147 A CA 0.000 52.037 52.037 0.000 0.000 0.836 147 A CB 0.000 19.000 19.000 0.000 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486