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 3on2_1_A DATA FIRST_RESID 4 DATA SEQUENCE AEQPYHHGSL RRVLLARAES TLEKDGVDGL SLRQLAREAG XXXXXPSKHF DATA SEQUENCE RDRQALLDAL AESGFLRLTA ALERAVEEAE SHARARFAAL AGAYVSFALA DATA SEQUENCE HRELLALXYG NKHAPGAASQ VVEAGHASXD LTVRIVTEAQ AAGDIGPGDA DATA SEQUENCE SRIALVAFAT FHGIATLAAG GXLDGAPVDE VVTAASDTFW RGLAQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.599 177.584 0.025 0.000 1.274 4 A CA 0.000 52.042 52.037 0.009 0.000 0.836 4 A CB 0.000 19.003 19.000 0.005 0.000 0.831 5 E N -0.282 119.931 120.200 0.022 0.000 2.038 5 E HA -0.153 4.198 4.350 0.000 0.000 0.195 5 E C -0.307 176.325 176.600 0.054 0.000 1.000 5 E CA 1.663 58.086 56.400 0.038 0.000 0.803 5 E CB -0.247 29.458 29.700 0.008 0.000 0.750 5 E HN 0.461 nan 8.360 nan 0.000 0.448 6 Q N -1.057 118.734 119.800 -0.015 0.000 2.457 6 Q HA -0.141 4.199 4.340 0.000 0.000 0.333 6 Q C -2.059 173.736 176.000 -0.342 0.000 1.448 6 Q CA 0.187 55.947 55.803 -0.072 0.000 0.891 6 Q CB -0.923 27.810 28.738 -0.008 0.000 1.142 6 Q HN 0.415 nan 8.270 nan 0.000 0.375 7 P HA -0.146 nan 4.420 nan 0.000 0.228 7 P C -0.044 176.642 177.300 -1.022 0.000 1.151 7 P CA 1.420 64.067 63.100 -0.755 0.000 0.770 7 P CB 0.122 31.282 31.700 -0.900 0.000 0.786 8 Y N -3.552 116.575 120.300 -0.289 0.000 2.706 8 Y HA 0.293 4.844 4.550 0.000 0.000 0.255 8 Y C 0.646 176.317 175.900 -0.383 0.000 1.163 8 Y CA -0.319 57.621 58.100 -0.268 0.000 1.174 8 Y CB -0.686 37.667 38.460 -0.179 0.000 1.200 8 Y HN 0.048 nan 8.280 nan 0.000 0.544 9 H N -1.179 117.735 119.070 -0.259 0.000 2.492 9 H HA 0.304 4.860 4.556 0.000 0.000 0.264 9 H C -0.580 174.712 175.328 -0.060 0.000 1.150 9 H CA -0.227 55.751 56.048 -0.116 0.000 0.962 9 H CB 0.010 29.737 29.762 -0.059 0.000 1.766 9 H HN 0.344 nan 8.280 nan 0.000 0.589 10 H N -0.630 118.473 119.070 0.054 0.000 2.467 10 H HA 0.396 4.952 4.556 0.000 0.000 0.326 10 H C 0.861 176.198 175.328 0.015 0.000 1.094 10 H CA -0.795 55.270 56.048 0.028 0.000 1.253 10 H CB 1.534 31.296 29.762 -0.001 0.000 1.439 10 H HN 0.428 nan 8.280 nan 0.000 0.479 11 G N 1.142 110.027 108.800 0.141 0.000 2.634 11 G HA2 0.159 4.119 3.960 0.000 0.000 0.255 11 G HA3 0.159 4.119 3.960 0.000 0.000 0.255 11 G C 0.057 174.979 174.900 0.037 0.000 1.205 11 G CA -0.660 44.479 45.100 0.066 0.000 0.884 11 G HN 0.657 nan 8.290 nan 0.000 0.549 12 S N 0.179 115.876 115.700 -0.005 0.000 2.562 12 S HA 0.093 4.564 4.470 0.000 0.000 0.281 12 S C 1.548 176.097 174.600 -0.084 0.000 1.333 12 S CA -0.687 57.481 58.200 -0.053 0.000 1.052 12 S CB 1.095 64.238 63.200 -0.095 0.000 0.884 12 S HN 0.475 nan 8.310 nan 0.000 0.506 13 L N 1.834 122.992 121.223 -0.108 0.000 2.043 13 L HA -0.161 4.179 4.340 0.000 0.000 0.212 13 L C 3.084 179.846 176.870 -0.180 0.000 1.075 13 L CA 1.831 56.609 54.840 -0.104 0.000 0.752 13 L CB -0.399 41.623 42.059 -0.060 0.000 0.891 13 L HN 0.889 nan 8.230 nan 0.000 0.432 14 R N 0.037 120.251 120.500 -0.476 0.000 2.080 14 R HA -0.269 4.071 4.340 0.000 0.000 0.236 14 R C 2.418 178.647 176.300 -0.119 0.000 1.137 14 R CA 2.105 57.849 56.100 -0.594 0.000 0.943 14 R CB -0.177 29.561 30.300 -0.936 0.000 0.846 14 R HN 0.150 nan 8.270 nan 0.000 0.431 15 R N -0.018 120.418 120.500 -0.107 0.000 2.075 15 R HA -0.067 4.273 4.340 0.000 0.000 0.232 15 R C 2.090 178.399 176.300 0.015 0.000 1.126 15 R CA 1.689 57.777 56.100 -0.020 0.000 0.963 15 R CB -0.439 29.846 30.300 -0.026 0.000 0.858 15 R HN 0.148 nan 8.270 nan 0.000 0.435 16 V N 0.754 120.671 119.914 0.006 0.000 2.307 16 V HA -0.210 3.910 4.120 0.000 0.000 0.245 16 V C 2.322 178.444 176.094 0.047 0.000 1.045 16 V CA 1.825 64.138 62.300 0.022 0.000 1.024 16 V CB -0.464 31.365 31.823 0.011 0.000 0.651 16 V HN 0.314 nan 8.190 nan 0.000 0.449 17 L N -0.823 120.451 121.223 0.084 0.000 2.083 17 L HA -0.180 4.160 4.340 0.000 0.000 0.209 17 L C 2.412 179.354 176.870 0.121 0.000 1.083 17 L CA 1.441 56.363 54.840 0.137 0.000 0.752 17 L CB -0.464 41.758 42.059 0.271 0.000 0.899 17 L HN 0.307 nan 8.230 nan 0.000 0.433 18 L N -0.618 120.693 121.223 0.146 0.000 2.093 18 L HA -0.182 4.158 4.340 0.000 0.000 0.208 18 L C 2.837 179.729 176.870 0.037 0.000 1.085 18 L CA 1.107 55.998 54.840 0.085 0.000 0.755 18 L CB -0.587 41.541 42.059 0.116 0.000 0.904 18 L HN 0.233 nan 8.230 nan 0.000 0.435 19 A N -0.014 122.829 122.820 0.037 0.000 1.898 19 A HA -0.201 4.120 4.320 0.000 0.000 0.216 19 A C 2.363 179.955 177.584 0.013 0.000 1.181 19 A CA 1.412 53.462 52.037 0.021 0.000 0.620 19 A CB -0.435 18.578 19.000 0.021 0.000 0.819 19 A HN 0.291 nan 8.150 nan 0.000 0.442 20 R N -0.556 119.954 120.500 0.018 0.000 2.073 20 R HA -0.095 4.246 4.340 0.000 0.000 0.234 20 R C 2.497 178.798 176.300 0.001 0.000 1.134 20 R CA 1.264 57.371 56.100 0.011 0.000 0.952 20 R CB -0.473 29.838 30.300 0.018 0.000 0.850 20 R HN 0.514 nan 8.270 nan 0.000 0.433 21 A N 0.927 123.746 122.820 -0.002 0.000 1.908 21 A HA -0.240 4.080 4.320 0.000 0.000 0.218 21 A C 2.024 179.593 177.584 -0.026 0.000 1.181 21 A CA 1.617 53.640 52.037 -0.024 0.000 0.627 21 A CB -0.451 18.517 19.000 -0.053 0.000 0.818 21 A HN 0.421 nan 8.150 nan 0.000 0.445 22 E N -0.572 119.616 120.200 -0.019 0.000 2.072 22 E HA -0.157 4.193 4.350 0.000 0.000 0.191 22 E C 2.218 178.808 176.600 -0.017 0.000 0.985 22 E CA 1.156 57.544 56.400 -0.020 0.000 0.801 22 E CB -0.148 29.544 29.700 -0.012 0.000 0.750 22 E HN 0.565 nan 8.360 nan 0.000 0.452 23 S N -0.724 114.969 115.700 -0.012 0.000 2.356 23 S HA -0.147 4.324 4.470 0.000 0.000 0.223 23 S C 1.971 176.560 174.600 -0.018 0.000 1.032 23 S CA 1.878 60.069 58.200 -0.015 0.000 1.005 23 S CB -0.407 62.787 63.200 -0.010 0.000 0.867 23 S HN 0.355 nan 8.310 nan 0.000 0.449 24 T N 2.782 117.326 114.554 -0.016 0.000 2.777 24 T HA 0.026 4.376 4.350 0.000 0.000 0.266 24 T C 1.737 176.425 174.700 -0.020 0.000 1.040 24 T CA 1.095 63.185 62.100 -0.017 0.000 1.141 24 T CB -0.431 68.428 68.868 -0.015 0.000 0.868 24 T HN 0.298 nan 8.240 nan 0.000 0.444 25 L N 0.996 122.205 121.223 -0.023 0.000 2.012 25 L HA -0.155 4.186 4.340 0.000 0.000 0.210 25 L C 2.679 179.534 176.870 -0.025 0.000 1.073 25 L CA 1.699 56.524 54.840 -0.025 0.000 0.748 25 L CB -0.301 41.740 42.059 -0.030 0.000 0.891 25 L HN 0.222 nan 8.230 nan 0.000 0.431 26 E N -0.196 119.987 120.200 -0.028 0.000 2.152 26 E HA -0.185 4.166 4.350 0.000 0.000 0.192 26 E C 2.098 178.678 176.600 -0.034 0.000 0.983 26 E CA 0.856 57.235 56.400 -0.036 0.000 0.818 26 E CB 0.037 29.710 29.700 -0.045 0.000 0.758 26 E HN 0.504 nan 8.360 nan 0.000 0.467 27 K N 0.266 120.649 120.400 -0.028 0.000 2.044 27 K HA -0.066 4.255 4.320 0.000 0.000 0.204 27 K C 1.030 177.618 176.600 -0.020 0.000 1.049 27 K CA 1.085 57.358 56.287 -0.024 0.000 0.945 27 K CB 0.236 32.723 32.500 -0.021 0.000 0.724 27 K HN -0.012 nan 8.250 nan 0.000 0.440 28 D N -1.069 119.321 120.400 -0.017 0.000 2.441 28 D HA 0.134 4.774 4.640 0.000 0.000 0.210 28 D C 0.525 176.818 176.300 -0.012 0.000 1.102 28 D CA 0.448 54.439 54.000 -0.014 0.000 0.840 28 D CB 1.147 41.940 40.800 -0.012 0.000 0.990 28 D HN 0.306 nan 8.370 nan 0.000 0.505 29 G N 0.760 109.551 108.800 -0.014 0.000 2.746 29 G HA2 -0.270 3.690 3.960 0.000 0.000 0.685 29 G HA3 -0.270 3.690 3.960 0.000 0.000 0.685 29 G C 0.754 175.647 174.900 -0.011 0.000 1.350 29 G CA -0.305 44.789 45.100 -0.011 0.000 0.837 29 G HN 0.147 nan 8.290 nan 0.000 0.564 30 V N 0.105 120.014 119.914 -0.008 0.000 2.469 30 V HA -0.107 4.013 4.120 0.000 0.000 0.251 30 V C 2.301 178.390 176.094 -0.009 0.000 1.064 30 V CA 3.091 65.385 62.300 -0.010 0.000 1.066 30 V CB -0.438 31.383 31.823 -0.004 0.000 0.667 30 V HN 0.720 nan 8.190 nan 0.000 0.461 31 D N 0.262 120.660 120.400 -0.004 0.000 2.312 31 D HA -0.017 4.623 4.640 0.000 0.000 0.211 31 D C 1.929 178.226 176.300 -0.006 0.000 0.964 31 D CA 1.207 55.205 54.000 -0.004 0.000 0.877 31 D CB -0.254 40.546 40.800 0.000 0.000 0.924 31 D HN 0.588 nan 8.370 nan 0.000 0.515 32 G N 0.096 108.891 108.800 -0.008 0.000 2.920 32 G HA2 0.066 4.026 3.960 0.000 0.000 0.208 32 G HA3 0.066 4.026 3.960 0.000 0.000 0.208 32 G C 0.642 175.534 174.900 -0.012 0.000 1.159 32 G CA -0.216 44.879 45.100 -0.009 0.000 0.784 32 G HN 0.179 nan 8.290 nan 0.000 0.535 33 L N 1.653 122.866 121.223 -0.016 0.000 2.281 33 L HA 0.446 4.787 4.340 0.000 0.000 0.285 33 L C -0.052 176.806 176.870 -0.020 0.000 1.074 33 L CA -0.305 54.521 54.840 -0.023 0.000 0.817 33 L CB 1.669 43.707 42.059 -0.034 0.000 1.168 33 L HN 0.061 nan 8.230 nan 0.000 0.434 34 S N 2.817 118.508 115.700 -0.016 0.000 2.647 34 S HA 0.254 4.724 4.470 0.000 0.000 0.300 34 S C 0.402 174.999 174.600 -0.005 0.000 1.129 34 S CA -0.706 57.488 58.200 -0.010 0.000 1.029 34 S CB 1.480 64.678 63.200 -0.003 0.000 1.007 34 S HN 0.557 nan 8.310 nan 0.000 0.484 35 L N 6.357 127.577 121.223 -0.003 0.000 2.046 35 L HA 0.129 4.469 4.340 0.000 0.000 0.208 35 L C 2.330 179.221 176.870 0.034 0.000 1.077 35 L CA 1.845 56.695 54.840 0.018 0.000 0.747 35 L CB -0.651 41.425 42.059 0.028 0.000 0.896 35 L HN 0.789 nan 8.230 nan 0.000 0.432 36 R N -1.002 119.512 120.500 0.024 0.000 2.081 36 R HA -0.167 4.173 4.340 0.000 0.000 0.235 36 R C 2.295 178.606 176.300 0.019 0.000 1.131 36 R CA 1.843 57.957 56.100 0.023 0.000 0.960 36 R CB -0.409 29.901 30.300 0.016 0.000 0.856 36 R HN 0.551 nan 8.270 nan 0.000 0.436 37 Q N 0.390 120.198 119.800 0.013 0.000 2.084 37 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 37 Q C 2.242 178.250 176.000 0.013 0.000 0.978 37 Q CA 1.208 57.016 55.803 0.009 0.000 0.844 37 Q CB -0.052 28.688 28.738 0.004 0.000 0.898 37 Q HN 0.351 nan 8.270 nan 0.000 0.426 38 L N -0.021 121.213 121.223 0.017 0.000 2.093 38 L HA -0.166 4.174 4.340 0.000 0.000 0.208 38 L C 2.495 179.385 176.870 0.033 0.000 1.085 38 L CA 0.953 55.807 54.840 0.023 0.000 0.755 38 L CB -0.553 41.522 42.059 0.027 0.000 0.904 38 L HN 0.187 nan 8.230 nan 0.000 0.435 39 A N 0.071 122.916 122.820 0.042 0.000 1.933 39 A HA -0.173 4.147 4.320 0.000 0.000 0.218 39 A C 2.352 179.948 177.584 0.019 0.000 1.175 39 A CA 1.324 53.385 52.037 0.041 0.000 0.628 39 A CB -0.324 18.706 19.000 0.050 0.000 0.814 39 A HN 0.283 nan 8.150 nan 0.000 0.444 40 R N 0.011 120.520 120.500 0.014 0.000 2.090 40 R HA -0.041 4.299 4.340 0.000 0.000 0.228 40 R C 1.711 178.013 176.300 0.003 0.000 1.110 40 R CA 1.351 57.454 56.100 0.006 0.000 0.973 40 R CB -0.923 29.380 30.300 0.005 0.000 0.869 40 R HN 0.717 nan 8.270 nan 0.000 0.440 41 E N 1.024 121.228 120.200 0.006 0.000 2.160 41 E HA -0.086 4.264 4.350 0.000 0.000 0.195 41 E C 1.276 177.877 176.600 0.003 0.000 0.991 41 E CA 1.258 57.660 56.400 0.004 0.000 0.810 41 E CB -0.009 29.695 29.700 0.006 0.000 0.742 41 E HN 0.327 nan 8.360 nan 0.000 0.466 42 A N 0.858 123.681 122.820 0.004 0.000 2.337 42 A HA 0.378 4.699 4.320 0.000 0.000 0.227 42 A C 0.974 178.546 177.584 -0.020 0.000 1.259 42 A CA 0.511 52.546 52.037 -0.003 0.000 0.870 42 A CB -0.573 18.430 19.000 0.006 0.000 0.927 42 A HN 0.251 nan 8.150 nan 0.000 0.497 50 S N 1.062 116.761 115.700 -0.001 0.000 2.549 50 S HA 0.207 4.677 4.470 0.000 0.000 0.283 50 S C 0.930 175.547 174.600 0.028 0.000 1.320 50 S CA 0.144 58.348 58.200 0.007 0.000 1.058 50 S CB 0.690 63.891 63.200 0.002 0.000 0.882 50 S HN 0.144 nan 8.310 nan 0.000 0.498 51 K N 2.485 122.914 120.400 0.048 0.000 2.358 51 K HA 0.108 4.429 4.320 0.000 0.000 0.197 51 K C 0.872 177.568 176.600 0.159 0.000 1.025 51 K CA 0.385 56.734 56.287 0.103 0.000 1.104 51 K CB -0.022 32.546 32.500 0.114 0.000 0.855 51 K HN 0.913 nan 8.250 nan 0.000 0.531 52 H N -0.026 119.011 119.070 -0.054 0.000 5.009 52 H HA -0.297 4.259 4.556 0.000 0.000 0.059 52 H C -0.336 174.862 175.328 -0.217 0.000 0.567 52 H CA 1.997 57.925 56.048 -0.201 0.000 0.993 52 H CB -1.268 28.257 29.762 -0.395 0.000 0.557 52 H HN 0.113 nan 8.280 nan 0.000 0.791 53 F N 1.612 121.545 119.950 -0.028 0.000 2.518 53 F HA 0.193 4.720 4.527 0.000 0.000 0.359 53 F C 2.003 177.755 175.800 -0.082 0.000 1.118 53 F CA 0.761 58.719 58.000 -0.069 0.000 1.287 53 F CB 0.473 39.511 39.000 0.064 0.000 1.132 53 F HN 0.271 nan 8.300 nan 0.000 0.587 54 R N 1.040 121.594 120.500 0.089 0.000 2.096 54 R HA -0.068 4.272 4.340 0.000 0.000 0.235 54 R C -0.580 175.757 176.300 0.062 0.000 1.127 54 R CA 1.940 58.061 56.100 0.036 0.000 0.968 54 R CB -0.227 30.084 30.300 0.018 0.000 0.861 54 R HN 0.875 nan 8.270 nan 0.000 0.440 55 D N -4.051 116.405 120.400 0.093 0.000 2.713 55 D HA 0.089 4.729 4.640 0.000 0.000 0.306 55 D C -0.143 176.181 176.300 0.039 0.000 1.299 55 D CA -0.778 53.256 54.000 0.057 0.000 0.823 55 D CB 0.278 41.098 40.800 0.033 0.000 1.353 55 D HN -0.090 nan 8.370 nan 0.000 0.447 56 R N -0.768 119.736 120.500 0.007 0.000 2.091 56 R HA -0.235 4.106 4.340 0.000 0.000 0.238 56 R C 1.809 178.077 176.300 -0.054 0.000 1.136 56 R CA 2.099 58.179 56.100 -0.032 0.000 0.959 56 R CB -0.193 30.094 30.300 -0.022 0.000 0.856 56 R HN 0.479 nan 8.270 nan 0.000 0.437 57 Q N 0.108 119.896 119.800 -0.020 0.000 2.135 57 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 57 Q C 1.783 177.771 176.000 -0.020 0.000 0.981 57 Q CA 2.080 57.873 55.803 -0.016 0.000 0.856 57 Q CB -0.266 28.474 28.738 0.005 0.000 0.902 57 Q HN 0.474 nan 8.270 nan 0.000 0.425 58 A N -0.090 122.735 122.820 0.009 0.000 1.930 58 A HA -0.132 4.188 4.320 0.000 0.000 0.217 58 A C 1.978 179.503 177.584 -0.099 0.000 1.175 58 A CA 1.379 53.457 52.037 0.068 0.000 0.627 58 A CB -0.810 18.316 19.000 0.210 0.000 0.815 58 A HN 0.475 nan 8.150 nan 0.000 0.443 59 L N -0.063 120.919 121.223 -0.402 0.000 2.012 59 L HA -0.141 4.199 4.340 0.000 0.000 0.210 59 L C 2.273 178.902 176.870 -0.402 0.000 1.073 59 L CA 1.835 56.157 54.840 -0.864 0.000 0.748 59 L CB -0.479 41.158 42.059 -0.705 0.000 0.891 59 L HN 0.411 nan 8.230 nan 0.000 0.431 60 L N -0.835 120.264 121.223 -0.206 0.000 2.056 60 L HA -0.177 4.163 4.340 0.000 0.000 0.207 60 L C 2.250 179.087 176.870 -0.056 0.000 1.078 60 L CA 1.150 55.925 54.840 -0.108 0.000 0.749 60 L CB -0.936 41.088 42.059 -0.058 0.000 0.901 60 L HN 0.258 nan 8.230 nan 0.000 0.433 61 D N 0.492 120.873 120.400 -0.032 0.000 2.117 61 D HA -0.162 4.478 4.640 0.000 0.000 0.197 61 D C 2.260 178.584 176.300 0.040 0.000 0.987 61 D CA 1.556 55.569 54.000 0.022 0.000 0.829 61 D CB -0.071 40.753 40.800 0.039 0.000 0.961 61 D HN 0.306 nan 8.370 nan 0.000 0.460 62 A N 0.521 123.355 122.820 0.024 0.000 1.902 62 A HA -0.116 4.205 4.320 0.000 0.000 0.217 62 A C 2.389 179.995 177.584 0.037 0.000 1.181 62 A CA 0.894 52.979 52.037 0.080 0.000 0.623 62 A CB -0.787 18.326 19.000 0.188 0.000 0.818 62 A HN 0.201 nan 8.150 nan 0.000 0.443 63 L N -0.817 120.386 121.223 -0.033 0.000 2.017 63 L HA -0.210 4.131 4.340 0.000 0.000 0.208 63 L C 3.132 179.992 176.870 -0.017 0.000 1.073 63 L CA 1.138 55.958 54.840 -0.033 0.000 0.745 63 L CB -0.505 41.512 42.059 -0.069 0.000 0.894 63 L HN 0.450 nan 8.230 nan 0.000 0.432 64 A N -0.534 122.289 122.820 0.005 0.000 1.877 64 A HA -0.265 4.055 4.320 0.000 0.000 0.216 64 A C 2.271 179.938 177.584 0.139 0.000 1.186 64 A CA 1.866 53.927 52.037 0.040 0.000 0.620 64 A CB -0.572 18.489 19.000 0.102 0.000 0.822 64 A HN 0.460 nan 8.150 nan 0.000 0.443 65 E N -0.358 119.933 120.200 0.151 0.000 2.058 65 E HA -0.193 4.157 4.350 0.000 0.000 0.194 65 E C 2.267 178.952 176.600 0.142 0.000 0.997 65 E CA 1.385 57.893 56.400 0.179 0.000 0.801 65 E CB -0.183 29.588 29.700 0.118 0.000 0.746 65 E HN 0.558 nan 8.360 nan 0.000 0.450 66 S N -0.535 115.215 115.700 0.083 0.000 2.383 66 S HA -0.125 4.346 4.470 0.000 0.000 0.229 66 S C 1.975 176.589 174.600 0.024 0.000 1.030 66 S CA 1.569 59.801 58.200 0.053 0.000 1.002 66 S CB -0.578 62.645 63.200 0.037 0.000 0.829 66 S HN 0.456 nan 8.310 nan 0.000 0.467 67 G N 0.079 108.864 108.800 -0.024 0.000 2.446 67 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 67 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 67 G C 1.151 175.954 174.900 -0.161 0.000 1.168 67 G CA 0.885 45.923 45.100 -0.103 0.000 0.771 67 G HN 0.555 nan 8.290 nan 0.000 0.551 68 F N 0.707 120.633 119.950 -0.040 0.000 2.134 68 F HA 0.089 4.617 4.527 0.000 0.000 0.299 68 F C 2.681 178.428 175.800 -0.090 0.000 1.097 68 F CA 0.682 58.635 58.000 -0.078 0.000 1.264 68 F CB -0.499 38.478 39.000 -0.038 0.000 1.001 68 F HN 0.007 nan 8.300 nan 0.000 0.479 69 L N -0.475 120.830 121.223 0.136 0.000 2.042 69 L HA -0.252 4.089 4.340 0.000 0.000 0.210 69 L C 2.577 179.456 176.870 0.015 0.000 1.076 69 L CA 1.500 56.379 54.840 0.064 0.000 0.749 69 L CB -0.570 41.525 42.059 0.060 0.000 0.893 69 L HN 0.072 nan 8.230 nan 0.000 0.432 70 R N -0.600 119.904 120.500 0.007 0.000 2.090 70 R HA -0.147 4.193 4.340 0.000 0.000 0.228 70 R C 2.177 178.420 176.300 -0.096 0.000 1.110 70 R CA 0.983 57.096 56.100 0.021 0.000 0.973 70 R CB -0.375 29.979 30.300 0.091 0.000 0.869 70 R HN 0.197 nan 8.270 nan 0.000 0.440 71 L N 0.776 121.760 121.223 -0.398 0.000 2.027 71 L HA -0.119 4.221 4.340 0.000 0.000 0.206 71 L C 1.868 178.541 176.870 -0.328 0.000 1.074 71 L CA 1.970 56.303 54.840 -0.846 0.000 0.745 71 L CB -0.748 40.745 42.059 -0.943 0.000 0.898 71 L HN 0.026 nan 8.230 nan 0.000 0.433 72 T N 0.209 114.675 114.554 -0.146 0.000 2.684 72 T HA -0.200 4.150 4.350 0.000 0.000 0.267 72 T C 1.945 176.615 174.700 -0.051 0.000 1.036 72 T CA 1.558 63.617 62.100 -0.069 0.000 1.148 72 T CB -0.687 68.167 68.868 -0.024 0.000 0.863 72 T HN 0.553 nan 8.240 nan 0.000 0.436 73 A N 1.568 124.367 122.820 -0.034 0.000 1.892 73 A HA -0.005 4.315 4.320 0.000 0.000 0.218 73 A C 2.654 180.240 177.584 0.004 0.000 1.188 73 A CA 2.172 54.206 52.037 -0.004 0.000 0.631 73 A CB -1.209 17.801 19.000 0.016 0.000 0.822 73 A HN 0.541 nan 8.150 nan 0.000 0.447 74 A N -0.456 122.364 122.820 -0.001 0.000 1.902 74 A HA -0.008 4.312 4.320 0.000 0.000 0.217 74 A C 2.184 179.778 177.584 0.016 0.000 1.181 74 A CA 1.480 53.540 52.037 0.040 0.000 0.623 74 A CB -0.585 18.481 19.000 0.110 0.000 0.818 74 A HN 0.488 nan 8.150 nan 0.000 0.443 75 L N -0.790 120.420 121.223 -0.022 0.000 2.046 75 L HA -0.205 4.136 4.340 0.000 0.000 0.208 75 L C 2.578 179.444 176.870 -0.007 0.000 1.077 75 L CA 1.694 56.527 54.840 -0.012 0.000 0.747 75 L CB -0.704 41.337 42.059 -0.030 0.000 0.896 75 L HN 0.455 nan 8.230 nan 0.000 0.432 76 E N 0.085 120.279 120.200 -0.009 0.000 2.077 76 E HA -0.225 4.125 4.350 0.000 0.000 0.193 76 E C 2.341 178.944 176.600 0.005 0.000 0.989 76 E CA 1.078 57.477 56.400 -0.002 0.000 0.800 76 E CB -0.048 29.651 29.700 -0.002 0.000 0.746 76 E HN 0.373 nan 8.360 nan 0.000 0.452 77 R N 0.477 120.984 120.500 0.011 0.000 2.096 77 R HA -0.090 4.250 4.340 0.000 0.000 0.235 77 R C 2.311 178.619 176.300 0.014 0.000 1.127 77 R CA 1.185 57.294 56.100 0.016 0.000 0.968 77 R CB -0.283 30.032 30.300 0.026 0.000 0.861 77 R HN 0.122 nan 8.270 nan 0.000 0.440 78 A N 0.445 123.273 122.820 0.014 0.000 1.877 78 A HA -0.126 4.195 4.320 0.000 0.000 0.216 78 A C 2.314 179.897 177.584 -0.001 0.000 1.186 78 A CA 1.486 53.528 52.037 0.009 0.000 0.620 78 A CB -0.614 18.392 19.000 0.011 0.000 0.822 78 A HN 0.120 nan 8.150 nan 0.000 0.443 79 V N 0.261 120.176 119.914 0.001 0.000 2.261 79 V HA -0.248 3.872 4.120 0.000 0.000 0.246 79 V C 2.561 178.653 176.094 -0.002 0.000 1.047 79 V CA 2.177 64.477 62.300 -0.000 0.000 1.015 79 V CB -0.772 31.055 31.823 0.007 0.000 0.642 79 V HN 0.548 nan 8.190 nan 0.000 0.446 80 E N -0.175 120.026 120.200 0.002 0.000 2.118 80 E HA -0.294 4.057 4.350 0.000 0.000 0.195 80 E C 2.252 178.852 176.600 0.000 0.000 0.992 80 E CA 1.686 58.088 56.400 0.003 0.000 0.804 80 E CB -0.145 29.559 29.700 0.007 0.000 0.741 80 E HN 0.768 nan 8.360 nan 0.000 0.458 81 E N 0.544 120.744 120.200 -0.001 0.000 2.106 81 E HA -0.062 4.288 4.350 0.000 0.000 0.192 81 E C 0.507 177.101 176.600 -0.011 0.000 0.984 81 E CA 0.510 56.909 56.400 -0.002 0.000 0.806 81 E CB 0.109 29.809 29.700 0.000 0.000 0.750 81 E HN 0.095 nan 8.360 nan 0.000 0.458 82 A N 1.082 123.888 122.820 -0.023 0.000 2.304 82 A HA 0.200 4.521 4.320 0.000 0.000 0.271 82 A C -0.314 177.238 177.584 -0.053 0.000 1.091 82 A CA -0.456 51.553 52.037 -0.048 0.000 0.812 82 A CB 0.462 19.419 19.000 -0.072 0.000 1.056 82 A HN 0.267 nan 8.150 nan 0.000 0.489 83 E N 0.244 120.399 120.200 -0.075 0.000 2.459 83 E HA 0.061 4.411 4.350 0.000 0.000 0.264 83 E C -0.158 176.389 176.600 -0.089 0.000 1.055 83 E CA 0.379 56.748 56.400 -0.051 0.000 0.957 83 E CB 0.288 29.989 29.700 0.003 0.000 0.952 83 E HN 0.484 nan 8.360 nan 0.000 0.448 84 S N 1.908 117.612 115.700 0.005 0.000 3.983 84 S HA 0.085 4.555 4.470 0.000 0.000 0.194 84 S C -0.868 173.783 174.600 0.086 0.000 1.464 84 S CA -0.226 57.988 58.200 0.023 0.000 1.021 84 S CB -0.710 62.516 63.200 0.043 0.000 1.424 84 S HN 0.415 nan 8.310 nan 0.000 0.473 85 H N -2.879 116.177 119.070 -0.023 0.000 2.961 85 H HA 0.757 5.313 4.556 0.000 0.000 0.371 85 H C 0.649 175.932 175.328 -0.075 0.000 1.190 85 H CA -0.616 55.406 56.048 -0.042 0.000 1.138 85 H CB 0.606 30.327 29.762 -0.068 0.000 1.816 85 H HN -0.041 nan 8.280 nan 0.000 0.551 86 A N 2.171 124.994 122.820 0.005 0.000 1.883 86 A HA -0.214 4.106 4.320 0.000 0.000 0.217 86 A C 2.300 179.603 177.584 -0.467 0.000 1.186 86 A CA 1.902 53.887 52.037 -0.087 0.000 0.624 86 A CB -0.791 18.238 19.000 0.050 0.000 0.822 86 A HN 0.848 nan 8.150 nan 0.000 0.444 87 R N -0.449 119.561 120.500 -0.817 0.000 2.091 87 R HA -0.123 4.217 4.340 0.000 0.000 0.238 87 R C 2.271 178.203 176.300 -0.614 0.000 1.136 87 R CA 1.555 56.864 56.100 -1.319 0.000 0.959 87 R CB -0.421 28.985 30.300 -1.490 0.000 0.856 87 R HN 0.450 nan 8.270 nan 0.000 0.437 88 A N 0.874 123.293 122.820 -0.669 0.000 1.902 88 A HA -0.137 4.183 4.320 0.000 0.000 0.217 88 A C 2.158 179.604 177.584 -0.229 0.000 1.181 88 A CA 1.337 53.078 52.037 -0.494 0.000 0.623 88 A CB -0.383 18.153 19.000 -0.773 0.000 0.818 88 A HN 0.356 nan 8.150 nan 0.000 0.443 89 R N -1.726 118.681 120.500 -0.155 0.000 2.075 89 R HA -0.063 4.278 4.340 0.000 0.000 0.232 89 R C 1.857 178.274 176.300 0.194 0.000 1.126 89 R CA 1.439 57.564 56.100 0.042 0.000 0.963 89 R CB -0.447 29.930 30.300 0.128 0.000 0.858 89 R HN 0.498 nan 8.270 nan 0.000 0.435 90 F N 0.878 120.814 119.950 -0.025 0.000 2.102 90 F HA -0.137 4.390 4.527 0.000 0.000 0.298 90 F C 2.589 178.376 175.800 -0.021 0.000 1.105 90 F CA 1.059 59.103 58.000 0.073 0.000 1.239 90 F CB -1.070 38.092 39.000 0.271 0.000 0.991 90 F HN 0.050 nan 8.300 nan 0.000 0.474 91 A N -0.093 122.812 122.820 0.141 0.000 1.908 91 A HA -0.086 4.235 4.320 0.000 0.000 0.218 91 A C 2.455 180.010 177.584 -0.048 0.000 1.181 91 A CA 2.067 54.112 52.037 0.013 0.000 0.627 91 A CB -1.327 17.660 19.000 -0.021 0.000 0.818 91 A HN 0.311 nan 8.150 nan 0.000 0.445 92 A N -0.455 122.345 122.820 -0.033 0.000 1.898 92 A HA 0.003 4.324 4.320 0.000 0.000 0.216 92 A C 2.177 179.736 177.584 -0.041 0.000 1.181 92 A CA 1.417 53.432 52.037 -0.036 0.000 0.620 92 A CB -0.575 18.407 19.000 -0.030 0.000 0.819 92 A HN 0.467 nan 8.150 nan 0.000 0.442 93 L N -0.786 120.409 121.223 -0.045 0.000 2.046 93 L HA -0.211 4.130 4.340 0.000 0.000 0.208 93 L C 3.120 179.923 176.870 -0.112 0.000 1.077 93 L CA 1.079 55.884 54.840 -0.059 0.000 0.747 93 L CB -0.535 41.478 42.059 -0.078 0.000 0.896 93 L HN 0.454 nan 8.230 nan 0.000 0.432 94 A N 0.246 122.890 122.820 -0.293 0.000 1.858 94 A HA -0.137 4.183 4.320 0.000 0.000 0.216 94 A C 2.409 179.827 177.584 -0.276 0.000 1.190 94 A CA 1.776 53.427 52.037 -0.643 0.000 0.617 94 A CB -1.393 16.735 19.000 -1.453 0.000 0.827 94 A HN 0.432 nan 8.150 nan 0.000 0.443 95 G N -0.542 108.158 108.800 -0.167 0.000 2.440 95 G HA2 -0.036 3.925 3.960 0.000 0.000 0.218 95 G HA3 -0.036 3.925 3.960 0.000 0.000 0.218 95 G C 1.742 176.657 174.900 0.025 0.000 1.154 95 G CA 1.635 46.714 45.100 -0.037 0.000 0.767 95 G HN 0.845 nan 8.290 nan 0.000 0.552 96 A N -0.171 122.668 122.820 0.031 0.000 1.933 96 A HA -0.017 4.303 4.320 0.000 0.000 0.218 96 A C 2.196 179.863 177.584 0.138 0.000 1.175 96 A CA 1.701 53.785 52.037 0.079 0.000 0.628 96 A CB -0.652 18.386 19.000 0.063 0.000 0.814 96 A HN 0.481 nan 8.150 nan 0.000 0.444 97 Y N 0.726 121.057 120.300 0.052 0.000 2.114 97 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 97 Y C 2.359 178.391 175.900 0.220 0.000 1.143 97 Y CA 2.107 60.287 58.100 0.134 0.000 1.135 97 Y CB -0.392 38.148 38.460 0.133 0.000 0.980 97 Y HN 0.066 nan 8.280 nan 0.000 0.499 98 V N -0.659 119.355 119.914 0.166 0.000 2.343 98 V HA -0.301 3.819 4.120 0.000 0.000 0.247 98 V C 2.419 178.525 176.094 0.019 0.000 1.051 98 V CA 2.095 64.459 62.300 0.108 0.000 1.036 98 V CB -1.012 30.931 31.823 0.200 0.000 0.654 98 V HN 0.401 nan 8.190 nan 0.000 0.451 99 S N -0.323 115.402 115.700 0.042 0.000 2.370 99 S HA -0.211 4.260 4.470 0.000 0.000 0.226 99 S C 1.774 176.385 174.600 0.018 0.000 1.033 99 S CA 1.923 60.136 58.200 0.022 0.000 1.011 99 S CB -0.502 62.721 63.200 0.038 0.000 0.852 99 S HN 0.591 nan 8.310 nan 0.000 0.457 100 F N 2.398 122.304 119.950 -0.074 0.000 2.102 100 F HA -0.159 4.368 4.527 0.001 0.000 0.298 100 F C 2.396 178.171 175.800 -0.041 0.000 1.105 100 F CA 1.200 59.194 58.000 -0.010 0.000 1.239 100 F CB -0.660 38.295 39.000 -0.076 0.000 0.991 100 F HN 0.184 nan 8.300 nan 0.000 0.474 101 A N 0.472 123.299 122.820 0.013 0.000 1.908 101 A HA -0.180 4.140 4.320 0.000 0.000 0.218 101 A C 2.220 179.758 177.584 -0.076 0.000 1.181 101 A CA 2.008 54.018 52.037 -0.045 0.000 0.627 101 A CB -1.210 17.706 19.000 -0.139 0.000 0.818 101 A HN 0.507 nan 8.150 nan 0.000 0.445 102 L N -1.306 119.862 121.223 -0.093 0.000 2.240 102 L HA -0.033 4.308 4.340 0.000 0.000 0.211 102 L C 2.809 179.565 176.870 -0.191 0.000 1.106 102 L CA 0.729 55.506 54.840 -0.105 0.000 0.793 102 L CB -0.362 41.657 42.059 -0.067 0.000 0.927 102 L HN 0.424 nan 8.230 nan 0.000 0.446 103 A N -1.613 121.023 122.820 -0.307 0.000 2.123 103 A HA -0.041 4.279 4.320 0.000 0.000 0.214 103 A C 0.925 178.008 177.584 -0.835 0.000 1.152 103 A CA 0.657 52.358 52.037 -0.560 0.000 0.728 103 A CB -0.186 18.404 19.000 -0.683 0.000 0.814 103 A HN 0.435 nan 8.150 nan 0.000 0.464 104 H N -1.404 117.449 119.070 -0.361 0.000 2.616 104 H HA 0.224 4.780 4.556 0.000 0.000 0.229 104 H C 1.081 176.276 175.328 -0.221 0.000 1.418 104 H CA -0.320 55.511 56.048 -0.362 0.000 1.248 104 H CB 0.087 29.454 29.762 -0.658 0.000 1.822 104 H HN 0.440 nan 8.280 nan 0.000 0.522 105 R N 0.970 121.418 120.500 -0.088 0.000 2.082 105 R HA -0.121 4.220 4.340 0.000 0.000 0.234 105 R C 1.267 177.553 176.300 -0.023 0.000 1.136 105 R CA 1.413 57.487 56.100 -0.043 0.000 0.935 105 R CB 0.430 30.703 30.300 -0.046 0.000 0.842 105 R HN 0.274 nan 8.270 nan 0.000 0.430 106 E N 0.848 121.029 120.200 -0.032 0.000 2.106 106 E HA -0.195 4.156 4.350 0.000 0.000 0.192 106 E C 2.035 178.613 176.600 -0.036 0.000 0.984 106 E CA 0.731 57.117 56.400 -0.024 0.000 0.806 106 E CB -0.301 29.384 29.700 -0.025 0.000 0.750 106 E HN 0.397 nan 8.360 nan 0.000 0.458 107 L N 0.509 121.704 121.223 -0.047 0.000 2.056 107 L HA -0.151 4.189 4.340 0.000 0.000 0.207 107 L C 2.408 179.200 176.870 -0.131 0.000 1.078 107 L CA 0.792 55.586 54.840 -0.076 0.000 0.749 107 L CB -0.093 41.921 42.059 -0.075 0.000 0.901 107 L HN 0.103 nan 8.230 nan 0.000 0.433 108 L N 0.081 121.233 121.223 -0.118 0.000 2.056 108 L HA -0.094 4.246 4.340 0.000 0.000 0.207 108 L C 2.648 179.370 176.870 -0.247 0.000 1.078 108 L CA 1.872 56.568 54.840 -0.240 0.000 0.749 108 L CB -0.653 41.355 42.059 -0.085 0.000 0.901 108 L HN 0.274 nan 8.230 nan 0.000 0.433 109 A N -0.433 122.363 122.820 -0.041 0.000 1.892 109 A HA -0.154 4.166 4.320 0.000 0.000 0.218 109 A C 1.424 179.031 177.584 0.039 0.000 1.188 109 A CA 1.509 53.579 52.037 0.056 0.000 0.631 109 A CB -1.032 18.007 19.000 0.065 0.000 0.822 109 A HN 0.381 nan 8.150 nan 0.000 0.447 113 G N 0.892 109.895 108.800 0.337 0.000 2.408 113 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 113 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 113 G C 1.556 176.574 174.900 0.196 0.000 1.150 113 G CA 1.294 46.533 45.100 0.232 0.000 0.776 113 G HN 0.380 nan 8.290 nan 0.000 0.542 114 N N 0.839 119.645 118.700 0.177 0.000 2.135 114 N HA -0.074 4.666 4.740 0.000 0.000 0.186 114 N C 2.099 177.679 175.510 0.116 0.000 1.027 114 N CA 1.303 54.429 53.050 0.127 0.000 0.849 114 N CB -0.305 38.246 38.487 0.107 0.000 1.002 114 N HN 0.300 nan 8.380 nan 0.000 0.425 115 K N -0.249 120.243 120.400 0.154 0.000 2.113 115 K HA -0.147 4.174 4.320 0.000 0.000 0.208 115 K C 0.771 177.224 176.600 -0.245 0.000 1.047 115 K CA 1.302 57.566 56.287 -0.039 0.000 0.928 115 K CB -0.097 32.382 32.500 -0.035 0.000 0.716 115 K HN 0.425 nan 8.250 nan 0.000 0.446 116 H N -0.962 118.185 119.070 0.127 0.000 2.505 116 H HA 0.253 4.809 4.556 0.000 0.000 0.286 116 H C -0.113 175.255 175.328 0.066 0.000 1.072 116 H CA 0.008 56.106 56.048 0.083 0.000 1.141 116 H CB 0.442 30.253 29.762 0.082 0.000 1.550 116 H HN 0.155 nan 8.280 nan 0.000 0.547 117 A N 2.321 125.218 122.820 0.128 0.000 2.371 117 A HA 0.331 4.651 4.320 0.000 0.000 0.257 117 A C -2.008 175.613 177.584 0.061 0.000 1.089 117 A CA -1.237 50.855 52.037 0.091 0.000 0.794 117 A CB 0.057 19.101 19.000 0.073 0.000 1.029 117 A HN -0.009 nan 8.150 nan 0.000 0.488 118 P HA 0.182 nan 4.420 nan 0.000 0.260 118 P C 0.903 178.219 177.300 0.026 0.000 1.172 118 P CA 2.134 65.256 63.100 0.036 0.000 0.760 118 P CB 0.297 32.016 31.700 0.032 0.000 0.773 119 G N 2.296 111.106 108.800 0.018 0.000 2.160 119 G HA2 -0.158 3.802 3.960 0.000 0.000 0.251 119 G HA3 -0.158 3.802 3.960 0.000 0.000 0.251 119 G C 0.470 175.375 174.900 0.008 0.000 1.008 119 G CA -0.114 44.992 45.100 0.011 0.000 0.724 119 G HN 0.852 nan 8.290 nan 0.000 0.514 120 A N -0.129 122.694 122.820 0.005 0.000 2.561 120 A HA 0.644 4.964 4.320 0.000 0.000 0.234 120 A C 1.244 178.823 177.584 -0.009 0.000 1.055 120 A CA 1.058 53.094 52.037 -0.001 0.000 0.756 120 A CB 0.228 19.216 19.000 -0.020 0.000 0.986 120 A HN 2.200 nan 8.150 nan 0.000 0.505 121 A N 2.355 125.176 122.820 0.001 0.000 2.477 121 A HA 0.416 4.736 4.320 0.000 0.000 0.246 121 A C 1.582 179.155 177.584 -0.019 0.000 1.078 121 A CA 0.309 52.346 52.037 -0.000 0.000 0.770 121 A CB -0.188 18.822 19.000 0.017 0.000 1.011 121 A HN 1.940 nan 8.150 nan 0.000 0.494 122 S N 1.571 117.257 115.700 -0.024 0.000 2.387 122 S HA -0.287 4.183 4.470 0.000 0.000 0.230 122 S C 1.744 176.317 174.600 -0.045 0.000 1.035 122 S CA 1.482 59.657 58.200 -0.043 0.000 1.014 122 S CB -0.424 62.753 63.200 -0.038 0.000 0.836 122 S HN 0.911 nan 8.310 nan 0.000 0.466 123 Q N 1.505 121.294 119.800 -0.019 0.000 2.167 123 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 123 Q C 2.184 178.178 176.000 -0.011 0.000 0.970 123 Q CA 1.532 57.330 55.803 -0.009 0.000 0.855 123 Q CB -1.072 27.677 28.738 0.019 0.000 0.911 123 Q HN 0.528 nan 8.270 nan 0.000 0.438 124 V N 1.502 121.413 119.914 -0.004 0.000 2.270 124 V HA -0.210 3.910 4.120 0.000 0.000 0.245 124 V C 2.719 178.731 176.094 -0.137 0.000 1.043 124 V CA 1.562 63.862 62.300 0.001 0.000 1.014 124 V CB -0.625 31.229 31.823 0.052 0.000 0.645 124 V HN 0.160 nan 8.190 nan 0.000 0.447 125 V N 0.055 119.886 119.914 -0.138 0.000 2.282 125 V HA -0.334 3.787 4.120 0.000 0.000 0.249 125 V C 2.436 178.410 176.094 -0.199 0.000 1.057 125 V CA 2.371 64.553 62.300 -0.198 0.000 1.032 125 V CB -0.749 30.987 31.823 -0.146 0.000 0.645 125 V HN 0.619 nan 8.190 nan 0.000 0.447 126 E N 0.029 120.143 120.200 -0.144 0.000 2.077 126 E HA -0.178 4.172 4.350 0.000 0.000 0.193 126 E C 2.339 178.886 176.600 -0.089 0.000 0.989 126 E CA 1.252 57.584 56.400 -0.112 0.000 0.800 126 E CB -0.363 29.285 29.700 -0.087 0.000 0.746 126 E HN 0.611 nan 8.360 nan 0.000 0.452 127 A N 1.117 123.867 122.820 -0.117 0.000 1.902 127 A HA -0.124 4.196 4.320 0.000 0.000 0.217 127 A C 2.425 179.832 177.584 -0.296 0.000 1.181 127 A CA 1.779 53.756 52.037 -0.099 0.000 0.623 127 A CB -1.168 17.846 19.000 0.023 0.000 0.818 127 A HN 0.372 nan 8.150 nan 0.000 0.443 128 G N -1.664 106.668 108.800 -0.780 0.000 2.418 128 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 128 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 128 G C 1.583 176.206 174.900 -0.461 0.000 1.158 128 G CA 1.133 45.469 45.100 -1.272 0.000 0.771 128 G HN 0.724 nan 8.290 nan 0.000 0.545 129 H N 1.156 120.006 119.070 -0.366 0.000 2.353 129 H HA -0.127 4.429 4.556 0.000 0.000 0.298 129 H C 2.785 178.013 175.328 -0.166 0.000 1.103 129 H CA 1.653 57.571 56.048 -0.216 0.000 1.293 129 H CB -0.094 29.569 29.762 -0.164 0.000 1.372 129 H HN 0.323 nan 8.280 nan 0.000 0.501 130 A N 0.840 123.617 122.820 -0.071 0.000 1.902 130 A HA -0.093 4.227 4.320 0.000 0.000 0.217 130 A C 1.890 179.408 177.584 -0.111 0.000 1.181 130 A CA 1.003 52.999 52.037 -0.069 0.000 0.623 130 A CB -0.529 18.460 19.000 -0.018 0.000 0.818 130 A HN 0.412 nan 8.150 nan 0.000 0.443 134 L N 1.888 123.044 121.223 -0.111 0.000 1.990 134 L HA -0.129 4.211 4.340 0.000 0.000 0.213 134 L C 2.300 179.125 176.870 -0.075 0.000 1.072 134 L CA 3.355 58.151 54.840 -0.074 0.000 0.755 134 L CB -1.415 40.604 42.059 -0.066 0.000 0.889 134 L HN 0.333 nan 8.230 nan 0.000 0.432 135 T N -3.842 110.647 114.554 -0.109 0.000 2.821 135 T HA -0.128 4.222 4.350 0.000 0.000 0.267 135 T C 1.900 176.540 174.700 -0.100 0.000 1.046 135 T CA 1.446 63.474 62.100 -0.120 0.000 1.139 135 T CB -1.176 67.598 68.868 -0.157 0.000 0.871 135 T HN 0.170 nan 8.240 nan 0.000 0.454 136 V N 2.422 122.279 119.914 -0.095 0.000 2.332 136 V HA -0.174 3.946 4.120 0.000 0.000 0.248 136 V C 2.983 179.064 176.094 -0.022 0.000 1.055 136 V CA 2.237 64.501 62.300 -0.059 0.000 1.038 136 V CB -0.894 30.884 31.823 -0.075 0.000 0.651 136 V HN 0.595 nan 8.190 nan 0.000 0.450 137 R N 0.306 120.792 120.500 -0.024 0.000 2.081 137 R HA -0.133 4.207 4.340 0.000 0.000 0.235 137 R C 2.229 178.555 176.300 0.042 0.000 1.131 137 R CA 1.814 57.918 56.100 0.007 0.000 0.960 137 R CB -0.262 30.037 30.300 -0.002 0.000 0.856 137 R HN 0.370 nan 8.270 nan 0.000 0.436 138 I N 1.107 121.702 120.570 0.040 0.000 2.226 138 I HA -0.203 3.967 4.170 0.000 0.000 0.245 138 I C 2.423 178.669 176.117 0.216 0.000 1.100 138 I CA 1.034 62.400 61.300 0.110 0.000 1.374 138 I CB -0.776 37.263 38.000 0.066 0.000 1.057 138 I HN 0.121 nan 8.210 nan 0.000 0.413 139 V N 0.885 120.872 119.914 0.122 0.000 2.295 139 V HA -0.256 3.865 4.120 0.000 0.000 0.246 139 V C 2.596 178.804 176.094 0.190 0.000 1.049 139 V CA 2.320 64.750 62.300 0.216 0.000 1.024 139 V CB -1.108 30.764 31.823 0.082 0.000 0.648 139 V HN 0.428 nan 8.190 nan 0.000 0.447 140 T N -0.215 114.403 114.554 0.106 0.000 2.684 140 T HA -0.233 4.118 4.350 0.000 0.000 0.267 140 T C 1.787 176.541 174.700 0.090 0.000 1.036 140 T CA 1.825 63.972 62.100 0.078 0.000 1.148 140 T CB -0.305 68.590 68.868 0.046 0.000 0.863 140 T HN 0.603 nan 8.240 nan 0.000 0.436 141 E N 1.077 121.340 120.200 0.104 0.000 2.110 141 E HA -0.070 4.280 4.350 0.000 0.000 0.193 141 E C 2.531 179.206 176.600 0.125 0.000 0.988 141 E CA 0.952 57.413 56.400 0.103 0.000 0.804 141 E CB -0.225 29.536 29.700 0.102 0.000 0.745 141 E HN 0.503 nan 8.360 nan 0.000 0.458 142 A N 1.099 124.032 122.820 0.188 0.000 1.930 142 A HA -0.225 4.095 4.320 0.000 0.000 0.217 142 A C 2.015 179.660 177.584 0.102 0.000 1.175 142 A CA 1.234 53.380 52.037 0.182 0.000 0.627 142 A CB -0.287 18.889 19.000 0.294 0.000 0.815 142 A HN 0.166 nan 8.150 nan 0.000 0.443 143 Q N -0.826 119.029 119.800 0.092 0.000 2.172 143 Q HA 0.016 4.356 4.340 0.000 0.000 0.200 143 Q C 2.332 178.352 176.000 0.034 0.000 0.964 143 Q CA 1.080 56.908 55.803 0.042 0.000 0.855 143 Q CB -0.279 28.482 28.738 0.038 0.000 0.918 143 Q HN 0.682 nan 8.270 nan 0.000 0.444 144 A N 0.875 123.723 122.820 0.047 0.000 1.929 144 A HA 0.020 4.341 4.320 0.000 0.000 0.216 144 A C 2.186 179.793 177.584 0.037 0.000 1.176 144 A CA 1.243 53.303 52.037 0.037 0.000 0.628 144 A CB -0.476 18.548 19.000 0.040 0.000 0.816 144 A HN 0.351 nan 8.150 nan 0.000 0.444 145 A N -1.497 121.353 122.820 0.051 0.000 2.168 145 A HA 0.355 4.675 4.320 0.000 0.000 0.215 145 A C 1.890 179.497 177.584 0.039 0.000 1.152 145 A CA 1.356 53.424 52.037 0.051 0.000 0.716 145 A CB -1.034 18.009 19.000 0.071 0.000 0.794 145 A HN 1.882 nan 8.150 nan 0.000 0.465 146 G N -0.765 108.051 108.800 0.027 0.000 2.143 146 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 146 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 146 G C 0.400 175.300 174.900 -0.000 0.000 0.991 146 G CA 0.707 45.811 45.100 0.007 0.000 0.689 146 G HN 0.426 nan 8.290 nan 0.000 0.522 147 D N -0.201 120.210 120.400 0.018 0.000 2.194 147 D HA 0.144 4.784 4.640 0.000 0.000 0.204 147 D C 1.792 177.988 176.300 -0.172 0.000 0.964 147 D CA 1.378 55.398 54.000 0.034 0.000 0.846 147 D CB 0.185 41.116 40.800 0.218 0.000 0.962 147 D HN 0.865 nan 8.370 nan 0.000 0.490 148 I N -2.996 117.450 120.570 -0.207 0.000 2.957 148 I HA 0.659 4.829 4.170 0.000 0.000 0.310 148 I C 0.668 176.680 176.117 -0.175 0.000 1.063 148 I CA -1.327 59.782 61.300 -0.319 0.000 1.033 148 I CB 1.908 39.676 38.000 -0.387 0.000 1.230 148 I HN -0.178 nan 8.210 nan 0.000 0.447 149 G N 1.780 110.470 108.800 -0.183 0.000 2.616 149 G HA2 0.550 4.510 3.960 0.000 0.000 0.268 149 G HA3 0.550 4.510 3.960 0.000 0.000 0.268 149 G C -2.651 172.202 174.900 -0.078 0.000 1.213 149 G CA -1.099 43.932 45.100 -0.116 0.000 0.926 149 G HN 0.537 nan 8.290 nan 0.000 0.523 150 P HA 0.517 nan 4.420 nan 0.000 0.272 150 P C 0.310 177.592 177.300 -0.029 0.000 1.240 150 P CA 0.428 63.508 63.100 -0.032 0.000 0.791 150 P CB 1.157 32.842 31.700 -0.026 0.000 0.978 151 G N -0.209 108.583 108.800 -0.015 0.000 2.333 151 G HA2 0.130 4.090 3.960 0.000 0.000 0.330 151 G HA3 0.130 4.090 3.960 0.000 0.000 0.330 151 G C -1.669 173.233 174.900 0.003 0.000 1.465 151 G CA -0.813 44.282 45.100 -0.009 0.000 0.996 151 G HN 0.553 nan 8.290 nan 0.000 0.655 152 D N 0.758 121.162 120.400 0.007 0.000 2.349 152 D HA 0.447 5.087 4.640 0.000 0.000 0.266 152 D C 1.559 177.871 176.300 0.021 0.000 1.293 152 D CA 0.731 54.739 54.000 0.013 0.000 0.926 152 D CB 1.156 41.963 40.800 0.012 0.000 1.090 152 D HN 0.854 nan 8.370 nan 0.000 0.502 153 A N 3.345 126.178 122.820 0.022 0.000 2.019 153 A HA -0.183 4.137 4.320 0.000 0.000 0.219 153 A C 2.179 179.777 177.584 0.024 0.000 1.164 153 A CA 1.871 53.926 52.037 0.031 0.000 0.644 153 A CB -0.414 18.605 19.000 0.031 0.000 0.805 153 A HN 0.629 nan 8.150 nan 0.000 0.449 154 S N -0.899 114.808 115.700 0.012 0.000 2.414 154 S HA -0.075 4.395 4.470 0.000 0.000 0.227 154 S C 1.974 176.586 174.600 0.019 0.000 1.022 154 S CA 0.665 58.866 58.200 0.001 0.000 0.958 154 S CB -0.281 62.913 63.200 -0.010 0.000 0.797 154 S HN 0.482 nan 8.310 nan 0.000 0.493 155 R N 1.230 121.748 120.500 0.029 0.000 2.092 155 R HA 0.241 4.581 4.340 0.000 0.000 0.231 155 R C 2.233 178.579 176.300 0.077 0.000 1.119 155 R CA 1.102 57.227 56.100 0.043 0.000 0.970 155 R CB -1.080 29.240 30.300 0.033 0.000 0.864 155 R HN 0.518 nan 8.270 nan 0.000 0.440 156 I N 0.672 121.296 120.570 0.090 0.000 2.179 156 I HA -0.258 3.912 4.170 0.000 0.000 0.242 156 I C 2.494 178.743 176.117 0.220 0.000 1.088 156 I CA 1.462 62.864 61.300 0.169 0.000 1.357 156 I CB -0.491 37.583 38.000 0.124 0.000 1.051 156 I HN 0.078 nan 8.210 nan 0.000 0.409 157 A N 0.551 123.434 122.820 0.105 0.000 1.940 157 A HA -0.224 4.097 4.320 0.000 0.000 0.219 157 A C 2.246 179.863 177.584 0.055 0.000 1.176 157 A CA 1.564 53.627 52.037 0.043 0.000 0.631 157 A CB -0.776 18.207 19.000 -0.028 0.000 0.814 157 A HN 0.383 nan 8.150 nan 0.000 0.446 158 L N -0.247 121.016 121.223 0.067 0.000 2.056 158 L HA -0.081 4.260 4.340 0.000 0.000 0.207 158 L C 2.404 179.312 176.870 0.064 0.000 1.078 158 L CA 1.683 56.577 54.840 0.089 0.000 0.749 158 L CB -0.456 41.639 42.059 0.061 0.000 0.901 158 L HN 0.156 nan 8.230 nan 0.000 0.433 159 V N -0.149 119.807 119.914 0.069 0.000 2.343 159 V HA -0.278 3.842 4.120 0.000 0.000 0.247 159 V C 2.762 178.778 176.094 -0.131 0.000 1.051 159 V CA 1.532 63.851 62.300 0.032 0.000 1.036 159 V CB -1.230 30.697 31.823 0.174 0.000 0.654 159 V HN 0.588 nan 8.190 nan 0.000 0.451 160 A N -0.235 122.473 122.820 -0.188 0.000 1.877 160 A HA -0.256 4.064 4.320 0.000 0.000 0.216 160 A C 2.130 179.674 177.584 -0.066 0.000 1.186 160 A CA 2.088 53.876 52.037 -0.415 0.000 0.620 160 A CB -0.741 18.067 19.000 -0.320 0.000 0.822 160 A HN 0.514 nan 8.150 nan 0.000 0.443 161 F N 1.235 121.078 119.950 -0.178 0.000 2.095 161 F HA -0.094 4.433 4.527 0.001 0.000 0.298 161 F C 2.493 178.198 175.800 -0.159 0.000 1.104 161 F CA 0.994 58.869 58.000 -0.207 0.000 1.232 161 F CB -0.856 38.011 39.000 -0.221 0.000 0.987 161 F HN 0.251 nan 8.300 nan 0.000 0.475 162 A N -0.412 122.229 122.820 -0.299 0.000 1.902 162 A HA -0.172 4.148 4.320 0.000 0.000 0.217 162 A C 2.231 179.637 177.584 -0.297 0.000 1.181 162 A CA 2.333 54.153 52.037 -0.362 0.000 0.623 162 A CB -1.460 17.402 19.000 -0.231 0.000 0.818 162 A HN 0.448 nan 8.150 nan 0.000 0.443 163 T N -0.345 113.997 114.554 -0.353 0.000 2.652 163 T HA -0.141 4.209 4.350 0.000 0.000 0.267 163 T C 1.490 175.843 174.700 -0.578 0.000 1.039 163 T CA 1.912 63.684 62.100 -0.547 0.000 1.153 163 T CB -0.449 67.892 68.868 -0.878 0.000 0.863 163 T HN 0.438 nan 8.240 nan 0.000 0.428 164 F N 0.005 119.902 119.950 -0.088 0.000 2.416 164 F HA 0.149 4.677 4.527 0.000 0.000 0.296 164 F C 2.350 178.261 175.800 0.185 0.000 1.099 164 F CA 0.408 58.437 58.000 0.049 0.000 1.427 164 F CB -0.668 38.382 39.000 0.083 0.000 1.079 164 F HN 0.216 nan 8.300 nan 0.000 0.536 165 H N 0.069 119.177 119.070 0.064 0.000 2.389 165 H HA -0.018 4.538 4.556 0.000 0.000 0.299 165 H C 2.446 177.788 175.328 0.024 0.000 1.081 165 H CA 1.468 57.588 56.048 0.120 0.000 1.345 165 H CB -0.591 28.988 29.762 -0.305 0.000 1.393 165 H HN 0.198 nan 8.280 nan 0.000 0.520 166 G N 0.508 109.240 108.800 -0.114 0.000 2.446 166 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 166 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 166 G C 1.800 176.637 174.900 -0.106 0.000 1.168 166 G CA 1.069 46.082 45.100 -0.144 0.000 0.771 166 G HN 0.456 nan 8.290 nan 0.000 0.551 167 I N 1.455 121.990 120.570 -0.059 0.000 2.127 167 I HA -0.235 3.935 4.170 0.000 0.000 0.241 167 I C 3.333 179.463 176.117 0.022 0.000 1.075 167 I CA 1.149 62.452 61.300 0.005 0.000 1.334 167 I CB -0.319 37.731 38.000 0.083 0.000 1.040 167 I HN 0.255 nan 8.210 nan 0.000 0.405 168 A N 0.298 123.153 122.820 0.058 0.000 1.908 168 A HA -0.217 4.104 4.320 0.000 0.000 0.218 168 A C 2.375 179.917 177.584 -0.070 0.000 1.181 168 A CA 2.522 54.574 52.037 0.025 0.000 0.627 168 A CB -1.114 17.945 19.000 0.098 0.000 0.818 168 A HN 0.420 nan 8.150 nan 0.000 0.445 169 T N 0.537 114.987 114.554 -0.174 0.000 2.708 169 T HA -0.080 4.270 4.350 0.000 0.000 0.266 169 T C 1.812 176.464 174.700 -0.081 0.000 1.037 169 T CA 1.407 63.408 62.100 -0.166 0.000 1.146 169 T CB -0.370 68.356 68.868 -0.237 0.000 0.865 169 T HN 0.372 nan 8.240 nan 0.000 0.435 170 L N 0.696 121.879 121.223 -0.066 0.000 2.046 170 L HA -0.105 4.235 4.340 0.000 0.000 0.208 170 L C 3.088 179.943 176.870 -0.026 0.000 1.077 170 L CA 1.361 56.177 54.840 -0.040 0.000 0.747 170 L CB -0.801 41.238 42.059 -0.033 0.000 0.896 170 L HN 0.267 nan 8.230 nan 0.000 0.432 171 A N 0.151 122.959 122.820 -0.020 0.000 1.873 171 A HA -0.135 4.186 4.320 0.000 0.000 0.215 171 A C 2.506 180.079 177.584 -0.018 0.000 1.186 171 A CA 1.641 53.671 52.037 -0.011 0.000 0.616 171 A CB -0.662 18.338 19.000 0.001 0.000 0.823 171 A HN 0.394 nan 8.150 nan 0.000 0.442 172 A N -0.847 121.958 122.820 -0.025 0.000 2.070 172 A HA 0.179 4.499 4.320 0.000 0.000 0.220 172 A C 2.087 179.659 177.584 -0.020 0.000 1.159 172 A CA 1.669 53.691 52.037 -0.024 0.000 0.656 172 A CB -0.861 18.125 19.000 -0.024 0.000 0.800 172 A HN 0.789 nan 8.150 nan 0.000 0.453 173 G N -1.601 107.187 108.800 -0.021 0.000 3.088 173 G HA2 0.455 4.415 3.960 0.000 0.000 0.217 173 G HA3 0.455 4.415 3.960 0.000 0.000 0.217 173 G C 0.915 175.806 174.900 -0.015 0.000 1.159 173 G CA 0.561 45.651 45.100 -0.017 0.000 0.760 173 G HN 1.509 nan 8.290 nan 0.000 0.550 177 D N 1.952 122.351 120.400 -0.002 0.000 2.686 177 D HA -0.165 4.475 4.640 0.000 0.000 0.235 177 D C 1.269 177.570 176.300 0.002 0.000 1.160 177 D CA 1.763 55.763 54.000 -0.001 0.000 0.645 177 D CB -0.848 39.952 40.800 -0.001 0.000 1.039 177 D HN 0.755 nan 8.370 nan 0.000 0.423 178 G N -1.486 107.316 108.800 0.002 0.000 2.205 178 G HA2 -0.134 3.826 3.960 0.000 0.000 0.261 178 G HA3 -0.134 3.826 3.960 0.000 0.000 0.261 178 G C 0.527 175.431 174.900 0.007 0.000 0.980 178 G CA 0.618 45.720 45.100 0.004 0.000 0.632 178 G HN 1.478 nan 8.290 nan 0.000 0.533 179 A N 1.173 123.999 122.820 0.009 0.000 2.404 179 A HA 0.642 4.962 4.320 0.000 0.000 0.273 179 A C -1.579 176.016 177.584 0.017 0.000 1.144 179 A CA -0.745 51.301 52.037 0.015 0.000 0.806 179 A CB 0.218 19.228 19.000 0.017 0.000 1.080 179 A HN 0.183 nan 8.150 nan 0.000 0.509 180 P HA 0.046 nan 4.420 nan 0.000 0.267 180 P C 1.178 178.496 177.300 0.030 0.000 1.205 180 P CA -0.234 62.878 63.100 0.021 0.000 0.765 180 P CB 0.974 32.686 31.700 0.020 0.000 0.828 181 V N 3.149 123.081 119.914 0.030 0.000 2.324 181 V HA -0.312 3.808 4.120 0.000 0.000 0.250 181 V C 1.804 177.935 176.094 0.062 0.000 1.060 181 V CA 2.719 65.046 62.300 0.045 0.000 1.042 181 V CB -0.892 30.955 31.823 0.040 0.000 0.650 181 V HN 0.581 nan 8.190 nan 0.000 0.450 182 D N -0.518 119.912 120.400 0.050 0.000 2.149 182 D HA -0.217 4.423 4.640 0.000 0.000 0.198 182 D C 2.124 178.463 176.300 0.065 0.000 0.990 182 D CA 1.961 55.994 54.000 0.054 0.000 0.839 182 D CB -0.185 40.637 40.800 0.036 0.000 0.948 182 D HN 0.705 nan 8.370 nan 0.000 0.460 183 E N -0.644 119.590 120.200 0.056 0.000 2.150 183 E HA -0.099 4.251 4.350 0.000 0.000 0.193 183 E C 2.253 178.898 176.600 0.076 0.000 0.985 183 E CA 0.629 57.064 56.400 0.059 0.000 0.814 183 E CB 0.239 29.965 29.700 0.044 0.000 0.752 183 E HN 0.220 nan 8.360 nan 0.000 0.466 184 V N 0.816 120.777 119.914 0.078 0.000 2.379 184 V HA -0.191 3.929 4.120 0.000 0.000 0.245 184 V C 2.349 178.529 176.094 0.143 0.000 1.044 184 V CA 1.025 63.377 62.300 0.086 0.000 1.036 184 V CB -0.254 31.607 31.823 0.063 0.000 0.664 184 V HN 0.107 nan 8.190 nan 0.000 0.453 185 V N 0.251 120.276 119.914 0.185 0.000 2.282 185 V HA -0.323 3.798 4.120 0.000 0.000 0.249 185 V C 2.603 178.878 176.094 0.302 0.000 1.057 185 V CA 2.821 65.311 62.300 0.318 0.000 1.032 185 V CB -1.133 30.827 31.823 0.227 0.000 0.645 185 V HN 0.612 nan 8.190 nan 0.000 0.447 186 T N 0.182 114.843 114.554 0.179 0.000 2.746 186 T HA -0.144 4.206 4.350 0.000 0.000 0.267 186 T C 2.046 176.850 174.700 0.173 0.000 1.039 186 T CA 1.598 63.788 62.100 0.151 0.000 1.142 186 T CB -0.439 68.486 68.868 0.096 0.000 0.866 186 T HN 0.585 nan 8.240 nan 0.000 0.444 187 A N 1.454 124.363 122.820 0.149 0.000 1.902 187 A HA 0.169 4.489 4.320 0.000 0.000 0.217 187 A C 2.650 180.336 177.584 0.171 0.000 1.181 187 A CA 1.810 53.928 52.037 0.135 0.000 0.623 187 A CB -1.111 17.947 19.000 0.095 0.000 0.818 187 A HN 0.502 nan 8.150 nan 0.000 0.443 188 A N -0.561 122.371 122.820 0.188 0.000 1.902 188 A HA -0.071 4.249 4.320 0.000 0.000 0.217 188 A C 2.447 180.252 177.584 0.369 0.000 1.181 188 A CA 2.086 54.223 52.037 0.167 0.000 0.623 188 A CB -0.863 18.122 19.000 -0.026 0.000 0.818 188 A HN 0.450 nan 8.150 nan 0.000 0.443 189 S N 0.207 116.220 115.700 0.521 0.000 2.356 189 S HA -0.150 4.321 4.470 0.000 0.000 0.223 189 S C 1.633 176.518 174.600 0.476 0.000 1.032 189 S CA 1.433 59.967 58.200 0.557 0.000 1.005 189 S CB -0.433 62.975 63.200 0.347 0.000 0.867 189 S HN 0.612 nan 8.310 nan 0.000 0.449 190 D N 1.080 121.677 120.400 0.328 0.000 2.117 190 D HA -0.055 4.586 4.640 0.000 0.000 0.197 190 D C 2.078 178.564 176.300 0.310 0.000 0.987 190 D CA 1.282 55.455 54.000 0.289 0.000 0.829 190 D CB -0.730 40.183 40.800 0.188 0.000 0.961 190 D HN 0.326 nan 8.370 nan 0.000 0.460 191 T N 0.512 115.230 114.554 0.273 0.000 2.812 191 T HA -0.110 4.240 4.350 0.000 0.000 0.264 191 T C 1.688 176.550 174.700 0.270 0.000 1.042 191 T CA 0.424 62.656 62.100 0.220 0.000 1.140 191 T CB -0.417 68.550 68.868 0.165 0.000 0.870 191 T HN 0.054 nan 8.240 nan 0.000 0.445 192 F N 1.186 121.253 119.950 0.196 0.000 2.069 192 F HA -0.111 4.417 4.527 0.001 0.000 0.298 192 F C 2.234 178.179 175.800 0.242 0.000 1.113 192 F CA 1.139 59.268 58.000 0.215 0.000 1.214 192 F CB -0.465 38.721 39.000 0.310 0.000 0.978 192 F HN 0.291 nan 8.300 nan 0.000 0.474 193 W N 1.711 123.135 121.300 0.206 0.000 2.335 193 W HA -0.237 4.424 4.660 0.000 0.000 0.311 193 W C 2.366 178.861 176.519 -0.040 0.000 1.213 193 W CA 2.082 59.452 57.345 0.042 0.000 1.274 193 W CB -0.631 28.879 29.460 0.084 0.000 1.148 193 W HN 0.036 nan 8.180 nan 0.000 0.498 194 R N -0.256 120.287 120.500 0.071 0.000 2.105 194 R HA -0.138 4.203 4.340 0.000 0.000 0.239 194 R C 2.564 178.778 176.300 -0.143 0.000 1.135 194 R CA 1.659 57.740 56.100 -0.031 0.000 0.967 194 R CB -1.158 29.191 30.300 0.082 0.000 0.861 194 R HN 0.256 nan 8.270 nan 0.000 0.442 195 G N 0.314 109.041 108.800 -0.122 0.000 2.484 195 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 195 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 195 G C 1.302 176.051 174.900 -0.250 0.000 1.130 195 G CA 0.319 45.335 45.100 -0.141 0.000 0.784 195 G HN 0.156 nan 8.290 nan 0.000 0.543 196 L N 0.094 121.068 121.223 -0.416 0.000 2.408 196 L HA 0.375 4.715 4.340 0.000 0.000 0.215 196 L C 1.847 178.411 176.870 -0.510 0.000 1.081 196 L CA -0.074 54.486 54.840 -0.467 0.000 0.840 196 L CB -0.166 41.544 42.059 -0.583 0.000 1.002 196 L HN 0.146 nan 8.230 nan 0.000 0.468 197 A N 0.530 122.951 122.820 -0.665 0.000 2.483 197 A HA 0.177 4.497 4.320 0.000 0.000 0.238 197 A C 0.192 177.574 177.584 -0.337 0.000 1.070 197 A CA 0.116 51.741 52.037 -0.685 0.000 0.770 197 A CB 0.209 18.788 19.000 -0.701 0.000 1.008 197 A HN 0.293 nan 8.150 nan 0.000 0.497 198 Q N 0.000 119.650 119.800 -0.250 0.000 2.315 198 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 198 Q CA 0.000 55.722 55.803 -0.135 0.000 1.022 198 Q CB 0.000 28.678 28.738 -0.101 0.000 1.108 198 Q HN 0.000 nan 8.270 nan 0.000 0.481