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 1ah7_1_A DATA FIRST_RESID 1 DATA SEQUENCE WSAEDKHKEG VNSHLWIVNR AIDIMSRNTT LVKQDRVAQL NEWRTELENG DATA SEQUENCE IYAADYENPY YDNSTFASHF YDPDNGKTYI PFAKQAKETG AKYFKLAGES DATA SEQUENCE YKNKDMKQAF FYLGLSLHYL GDVNQPMHAA NFTNLSYPQG FHSKYENFVD DATA SEQUENCE TIKDNYKVTD GNGYWNWKGT NPEEWIHGAA VVAKQDYSGI VNDNTKDWFV DATA SEQUENCE KAAVSQEYAD KWRAEVTPMT GKRLMDAQRV TAGYIQLWFD TYGDR 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.468 176.519 -0.085 0.000 1.175 1 W CA 0.000 57.153 57.345 -0.321 0.000 1.226 1 W CB 0.000 29.038 29.460 -0.704 0.000 1.126 2 S N 0.848 116.675 115.700 0.210 0.000 2.579 2 S HA 0.631 5.101 4.470 -0.000 0.000 0.275 2 S C 0.111 174.892 174.600 0.302 0.000 1.345 2 S CA 0.307 58.629 58.200 0.204 0.000 1.031 2 S CB 1.405 64.673 63.200 0.113 0.000 0.892 2 S HN 1.305 nan 8.310 nan 0.000 0.529 3 A N 1.399 124.385 122.820 0.277 0.000 3.339 3 A HA 0.354 4.674 4.320 -0.000 0.000 0.219 3 A C 0.760 178.495 177.584 0.252 0.000 0.974 3 A CA -0.557 51.651 52.037 0.285 0.000 1.050 3 A CB -0.041 19.142 19.000 0.304 0.000 1.271 3 A HN 0.853 nan 8.150 nan 0.000 0.565 4 E N 0.018 120.352 120.200 0.223 0.000 2.385 4 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 4 E C -0.284 176.485 176.600 0.281 0.000 1.013 4 E CA 0.157 56.702 56.400 0.241 0.000 0.866 4 E CB 0.599 30.397 29.700 0.164 0.000 0.832 4 E HN 0.563 nan 8.360 nan 0.000 0.500 5 D N 0.849 121.368 120.400 0.198 0.000 2.649 5 D HA 0.112 4.752 4.640 -0.000 0.000 0.249 5 D C 0.371 176.614 176.300 -0.095 0.000 1.112 5 D CA -0.415 53.605 54.000 0.032 0.000 0.850 5 D CB 2.336 43.144 40.800 0.014 0.000 1.399 5 D HN -0.216 nan 8.370 nan 0.000 0.503 6 K N 1.687 121.775 120.400 -0.519 0.000 2.063 6 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 6 K C 1.080 177.315 176.600 -0.608 0.000 1.048 6 K CA 1.441 57.251 56.287 -0.796 0.000 0.928 6 K CB 0.157 31.866 32.500 -1.318 0.000 0.713 6 K HN 0.451 nan 8.250 nan 0.000 0.442 7 H N -0.886 118.127 119.070 -0.094 0.000 2.784 7 H HA 0.282 4.838 4.556 -0.000 0.000 0.273 7 H C -0.538 174.782 175.328 -0.013 0.000 1.112 7 H CA -0.040 55.982 56.048 -0.043 0.000 1.162 7 H CB 0.622 30.348 29.762 -0.060 0.000 1.586 7 H HN 0.004 nan 8.280 nan 0.000 0.548 8 K N 1.109 121.546 120.400 0.061 0.000 2.376 8 K HA 0.205 4.525 4.320 -0.000 0.000 0.257 8 K C 0.527 177.168 176.600 0.067 0.000 0.939 8 K CA -0.321 56.002 56.287 0.060 0.000 0.809 8 K CB 2.357 34.881 32.500 0.040 0.000 1.121 8 K HN 0.092 nan 8.250 nan 0.000 0.425 9 E N 1.461 121.711 120.200 0.083 0.000 2.204 9 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 9 E C 1.864 178.497 176.600 0.055 0.000 0.989 9 E CA 1.008 57.476 56.400 0.114 0.000 0.824 9 E CB 0.046 29.858 29.700 0.187 0.000 0.756 9 E HN 0.933 nan 8.360 nan 0.000 0.477 10 G N 1.341 110.157 108.800 0.026 0.000 2.513 10 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 10 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 10 G C 1.439 176.321 174.900 -0.030 0.000 1.160 10 G CA 1.588 46.678 45.100 -0.016 0.000 0.767 10 G HN 0.309 nan 8.290 nan 0.000 0.571 11 V N -2.618 117.302 119.914 0.009 0.000 2.915 11 V HA 0.466 4.586 4.120 -0.000 0.000 0.364 11 V C -0.247 175.883 176.094 0.060 0.000 1.354 11 V CA -0.659 61.654 62.300 0.022 0.000 1.213 11 V CB 0.280 32.130 31.823 0.044 0.000 1.268 11 V HN 0.188 nan 8.190 nan 0.000 0.557 12 N N 0.367 119.102 118.700 0.058 0.000 2.690 12 N HA 0.327 5.067 4.740 -0.000 0.000 0.255 12 N C 0.661 176.221 175.510 0.084 0.000 1.195 12 N CA 0.238 53.355 53.050 0.111 0.000 0.790 12 N CB 1.927 40.498 38.487 0.141 0.000 1.216 12 N HN 0.147 nan 8.380 nan 0.000 0.528 13 S N 1.062 116.767 115.700 0.008 0.000 2.382 13 S HA -0.099 4.370 4.470 -0.000 0.000 0.228 13 S C 1.474 176.011 174.600 -0.105 0.000 1.027 13 S CA 0.781 58.905 58.200 -0.126 0.000 0.991 13 S CB -0.211 62.834 63.200 -0.257 0.000 0.823 13 S HN 0.597 nan 8.310 nan 0.000 0.469 14 H N 0.378 119.440 119.070 -0.013 0.000 2.321 14 H HA -0.041 4.515 4.556 0.000 0.000 0.300 14 H C 2.219 177.548 175.328 0.002 0.000 1.087 14 H CA 1.487 57.505 56.048 -0.050 0.000 1.319 14 H CB -0.530 29.185 29.762 -0.079 0.000 1.379 14 H HN 0.264 nan 8.280 nan 0.000 0.501 15 L N 0.104 121.436 121.223 0.181 0.000 2.093 15 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 15 L C 2.456 179.392 176.870 0.110 0.000 1.085 15 L CA 1.363 56.279 54.840 0.127 0.000 0.755 15 L CB -0.678 41.457 42.059 0.126 0.000 0.904 15 L HN 0.256 nan 8.230 nan 0.000 0.435 16 W N 0.258 121.516 121.300 -0.071 0.000 2.358 16 W HA -0.208 4.451 4.660 -0.000 0.000 0.303 16 W C 2.257 178.695 176.519 -0.136 0.000 1.208 16 W CA 2.183 59.465 57.345 -0.105 0.000 1.274 16 W CB -0.130 29.248 29.460 -0.137 0.000 1.138 16 W HN 0.152 nan 8.180 nan 0.000 0.515 17 I N -0.176 120.448 120.570 0.089 0.000 2.163 17 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 17 I C 2.188 178.185 176.117 -0.201 0.000 1.085 17 I CA 1.496 62.715 61.300 -0.136 0.000 1.347 17 I CB -0.998 36.917 38.000 -0.142 0.000 1.044 17 I HN -0.158 nan 8.210 nan 0.000 0.408 18 V N 0.938 120.795 119.914 -0.095 0.000 2.358 18 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 18 V C 1.934 177.964 176.094 -0.107 0.000 1.047 18 V CA 2.265 64.528 62.300 -0.061 0.000 1.035 18 V CB -0.920 30.907 31.823 0.006 0.000 0.658 18 V HN 0.477 nan 8.190 nan 0.000 0.452 19 N N -0.360 118.248 118.700 -0.153 0.000 2.244 19 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 19 N C 1.977 177.318 175.510 -0.282 0.000 1.016 19 N CA 0.710 53.652 53.050 -0.180 0.000 0.866 19 N CB -0.067 38.314 38.487 -0.176 0.000 0.980 19 N HN 0.329 nan 8.380 nan 0.000 0.430 20 R N 0.893 121.107 120.500 -0.477 0.000 2.090 20 R HA 0.062 4.402 4.340 -0.000 0.000 0.228 20 R C 2.114 178.231 176.300 -0.305 0.000 1.110 20 R CA 0.757 56.547 56.100 -0.518 0.000 0.973 20 R CB -0.725 29.034 30.300 -0.901 0.000 0.869 20 R HN 0.221 nan 8.270 nan 0.000 0.440 21 A N 1.276 123.956 122.820 -0.234 0.000 1.933 21 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 21 A C 2.273 179.836 177.584 -0.034 0.000 1.175 21 A CA 1.075 53.040 52.037 -0.120 0.000 0.628 21 A CB -0.457 18.503 19.000 -0.067 0.000 0.814 21 A HN 0.176 nan 8.150 nan 0.000 0.444 22 I N -0.153 120.393 120.570 -0.040 0.000 2.315 22 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 22 I C 1.654 177.762 176.117 -0.015 0.000 1.117 22 I CA 1.267 62.570 61.300 0.005 0.000 1.404 22 I CB -0.379 37.619 38.000 -0.002 0.000 1.071 22 I HN 0.225 nan 8.210 nan 0.000 0.419 23 D N 0.988 121.345 120.400 -0.072 0.000 2.144 23 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 23 D C 2.250 178.531 176.300 -0.033 0.000 0.978 23 D CA 1.231 55.190 54.000 -0.069 0.000 0.833 23 D CB -0.152 40.576 40.800 -0.120 0.000 0.961 23 D HN 0.325 nan 8.370 nan 0.000 0.470 24 I N 0.420 120.970 120.570 -0.033 0.000 2.163 24 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 24 I C 2.453 178.661 176.117 0.150 0.000 1.085 24 I CA 0.930 62.244 61.300 0.024 0.000 1.347 24 I CB -0.208 37.769 38.000 -0.038 0.000 1.044 24 I HN -0.018 nan 8.210 nan 0.000 0.408 25 M N -0.181 119.529 119.600 0.184 0.000 2.108 25 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 25 M C 2.497 178.844 176.300 0.078 0.000 1.066 25 M CA 1.730 57.151 55.300 0.201 0.000 1.107 25 M CB -0.422 32.275 32.600 0.162 0.000 1.356 25 M HN 0.125 nan 8.290 nan 0.000 0.406 26 S N -0.204 115.518 115.700 0.037 0.000 2.399 26 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 26 S C 1.835 176.441 174.600 0.009 0.000 1.022 26 S CA 1.018 59.220 58.200 0.005 0.000 0.983 26 S CB -0.258 62.934 63.200 -0.013 0.000 0.803 26 S HN 0.402 nan 8.310 nan 0.000 0.480 27 R N 1.292 121.808 120.500 0.027 0.000 2.193 27 R HA 0.098 4.438 4.340 -0.000 0.000 0.213 27 R C 0.729 177.057 176.300 0.047 0.000 1.055 27 R CA 0.146 56.262 56.100 0.027 0.000 0.995 27 R CB -0.149 30.166 30.300 0.026 0.000 0.893 27 R HN 0.291 nan 8.270 nan 0.000 0.459 28 N N 1.322 120.068 118.700 0.077 0.000 2.452 28 N HA -0.050 4.690 4.740 -0.000 0.000 0.266 28 N C 0.174 175.686 175.510 0.004 0.000 1.175 28 N CA 0.617 53.712 53.050 0.076 0.000 0.945 28 N CB 1.213 39.774 38.487 0.122 0.000 1.063 28 N HN 0.082 nan 8.380 nan 0.000 0.472 29 T N -1.035 113.521 114.554 0.003 0.000 3.084 29 T HA 0.042 4.392 4.350 -0.000 0.000 0.270 29 T C 1.387 176.070 174.700 -0.028 0.000 1.008 29 T CA 0.230 62.319 62.100 -0.018 0.000 0.900 29 T CB -0.040 68.824 68.868 -0.006 0.000 1.084 29 T HN 0.506 nan 8.240 nan 0.000 0.538 30 T N -0.704 113.829 114.554 -0.035 0.000 3.018 30 T HA 0.323 4.673 4.350 -0.000 0.000 0.246 30 T C 1.419 176.066 174.700 -0.089 0.000 1.026 30 T CA 0.210 62.285 62.100 -0.040 0.000 1.081 30 T CB -0.039 68.825 68.868 -0.007 0.000 0.970 30 T HN 0.256 nan 8.240 nan 0.000 0.475 31 L N 0.787 121.909 121.223 -0.168 0.000 2.730 31 L HA 0.577 4.917 4.340 -0.000 0.000 0.236 31 L C -0.130 176.569 176.870 -0.285 0.000 1.061 31 L CA 0.038 54.726 54.840 -0.253 0.000 0.898 31 L CB 0.893 42.693 42.059 -0.433 0.000 1.270 31 L HN 0.004 nan 8.230 nan 0.000 0.500 32 V N 3.046 122.775 119.914 -0.308 0.000 2.488 32 V HA 0.218 4.338 4.120 -0.000 0.000 0.277 32 V C -0.012 175.984 176.094 -0.163 0.000 1.046 32 V CA -0.685 61.456 62.300 -0.265 0.000 0.986 32 V CB 0.731 32.407 31.823 -0.244 0.000 0.989 32 V HN 0.086 nan 8.190 nan 0.000 0.475 33 K N 4.824 125.133 120.400 -0.153 0.000 2.349 33 K HA 0.193 4.513 4.320 -0.000 0.000 0.289 33 K C 0.972 177.494 176.600 -0.131 0.000 1.064 33 K CA -0.135 56.080 56.287 -0.121 0.000 0.947 33 K CB 1.023 33.457 32.500 -0.111 0.000 1.007 33 K HN 0.529 nan 8.250 nan 0.000 0.478 34 Q N 1.159 120.902 119.800 -0.095 0.000 2.364 34 Q HA -0.154 4.186 4.340 -0.000 0.000 0.207 34 Q C 1.036 176.985 176.000 -0.086 0.000 0.970 34 Q CA 0.979 56.732 55.803 -0.083 0.000 0.888 34 Q CB -0.007 28.696 28.738 -0.057 0.000 0.951 34 Q HN 0.567 nan 8.270 nan 0.000 0.469 35 D N 0.570 120.919 120.400 -0.085 0.000 2.264 35 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 35 D C 1.666 177.900 176.300 -0.110 0.000 0.966 35 D CA 0.692 54.654 54.000 -0.063 0.000 0.864 35 D CB 0.261 41.044 40.800 -0.029 0.000 0.933 35 D HN 0.128 nan 8.370 nan 0.000 0.499 36 R N -0.525 119.820 120.500 -0.258 0.000 2.075 36 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 36 R C 2.332 178.487 176.300 -0.243 0.000 1.126 36 R CA 1.033 56.794 56.100 -0.565 0.000 0.963 36 R CB -0.324 29.405 30.300 -0.951 0.000 0.858 36 R HN 0.130 nan 8.270 nan 0.000 0.435 37 V N 1.065 120.899 119.914 -0.133 0.000 2.343 37 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 37 V C 2.407 178.484 176.094 -0.029 0.000 1.051 37 V CA 1.965 64.241 62.300 -0.041 0.000 1.036 37 V CB -0.679 31.122 31.823 -0.037 0.000 0.654 37 V HN 0.420 nan 8.190 nan 0.000 0.451 38 A N -0.919 121.877 122.820 -0.041 0.000 1.933 38 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 38 A C 2.178 179.748 177.584 -0.024 0.000 1.175 38 A CA 1.841 53.855 52.037 -0.039 0.000 0.628 38 A CB -0.419 18.560 19.000 -0.035 0.000 0.814 38 A HN 0.629 nan 8.150 nan 0.000 0.444 39 Q N -0.550 119.283 119.800 0.055 0.000 2.079 39 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 39 Q C 2.019 178.012 176.000 -0.011 0.000 0.974 39 Q CA 1.277 57.178 55.803 0.163 0.000 0.840 39 Q CB -0.286 28.733 28.738 0.467 0.000 0.898 39 Q HN 0.678 nan 8.270 nan 0.000 0.430 40 L N 0.385 121.634 121.223 0.042 0.000 2.083 40 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 40 L C 1.720 178.524 176.870 -0.110 0.000 1.083 40 L CA 1.225 56.036 54.840 -0.048 0.000 0.752 40 L CB -0.335 41.800 42.059 0.126 0.000 0.899 40 L HN 0.269 nan 8.230 nan 0.000 0.433 41 N N -0.616 118.028 118.700 -0.094 0.000 2.270 41 N HA -0.199 4.541 4.740 -0.000 0.000 0.181 41 N C 1.795 177.180 175.510 -0.209 0.000 1.016 41 N CA 0.685 53.663 53.050 -0.119 0.000 0.870 41 N CB 0.055 38.485 38.487 -0.095 0.000 0.979 41 N HN 0.324 nan 8.380 nan 0.000 0.431 42 E N -0.211 119.807 120.200 -0.304 0.000 2.150 42 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 42 E C 0.140 176.258 176.600 -0.802 0.000 0.985 42 E CA 0.893 56.952 56.400 -0.568 0.000 0.814 42 E CB 0.081 29.378 29.700 -0.671 0.000 0.752 42 E HN 0.475 nan 8.360 nan 0.000 0.466 43 W N 0.390 121.528 121.300 -0.270 0.000 2.862 43 W HA 0.340 5.001 4.660 0.000 0.000 0.426 43 W C 1.616 178.032 176.519 -0.172 0.000 0.950 43 W CA -0.827 56.368 57.345 -0.249 0.000 2.150 43 W CB 0.333 29.516 29.460 -0.461 0.000 1.161 43 W HN -0.003 nan 8.180 nan 0.000 0.696 44 R N 0.084 120.559 120.500 -0.041 0.000 2.105 44 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 44 R C 1.709 178.050 176.300 0.067 0.000 1.135 44 R CA 2.177 58.280 56.100 0.004 0.000 0.967 44 R CB -0.348 29.925 30.300 -0.045 0.000 0.861 44 R HN 0.015 nan 8.270 nan 0.000 0.442 45 T N 0.708 115.289 114.554 0.046 0.000 2.684 45 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 45 T C 1.395 176.213 174.700 0.198 0.000 1.036 45 T CA 1.912 64.062 62.100 0.083 0.000 1.148 45 T CB -0.175 68.703 68.868 0.016 0.000 0.863 45 T HN 0.394 nan 8.240 nan 0.000 0.436 46 E N 0.699 121.035 120.200 0.228 0.000 2.106 46 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 46 E C 1.995 178.758 176.600 0.271 0.000 0.984 46 E CA 0.346 56.914 56.400 0.281 0.000 0.806 46 E CB -0.424 29.470 29.700 0.323 0.000 0.750 46 E HN 0.269 nan 8.360 nan 0.000 0.458 47 L N 1.221 122.582 121.223 0.229 0.000 2.046 47 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 47 L C 1.777 178.707 176.870 0.100 0.000 1.077 47 L CA 1.860 56.791 54.840 0.153 0.000 0.747 47 L CB -0.152 41.997 42.059 0.150 0.000 0.896 47 L HN 0.075 nan 8.230 nan 0.000 0.432 48 E N -0.589 119.695 120.200 0.140 0.000 2.106 48 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 48 E C 1.942 178.598 176.600 0.095 0.000 0.984 48 E CA 1.295 57.770 56.400 0.126 0.000 0.806 48 E CB -0.218 29.619 29.700 0.229 0.000 0.750 48 E HN 0.668 nan 8.360 nan 0.000 0.458 49 N N 0.049 118.848 118.700 0.165 0.000 2.120 49 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 49 N C 1.991 177.607 175.510 0.177 0.000 1.024 49 N CA 0.799 53.970 53.050 0.202 0.000 0.852 49 N CB -0.125 38.548 38.487 0.310 0.000 1.003 49 N HN 0.121 nan 8.380 nan 0.000 0.424 50 G N 1.212 109.992 108.800 -0.034 0.000 2.402 50 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 50 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 50 G C 1.480 176.159 174.900 -0.368 0.000 1.162 50 G CA 0.335 45.062 45.100 -0.622 0.000 0.777 50 G HN 0.181 nan 8.290 nan 0.000 0.539 51 I N -0.767 119.722 120.570 -0.135 0.000 2.226 51 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 51 I C 2.448 178.585 176.117 0.033 0.000 1.100 51 I CA 1.226 62.509 61.300 -0.029 0.000 1.374 51 I CB -0.204 37.828 38.000 0.054 0.000 1.057 51 I HN 0.261 nan 8.210 nan 0.000 0.413 52 Y N 1.459 121.711 120.300 -0.081 0.000 2.243 52 Y HA -0.097 4.453 4.550 -0.000 0.000 0.293 52 Y C 2.525 178.392 175.900 -0.056 0.000 1.124 52 Y CA 1.112 59.178 58.100 -0.056 0.000 1.159 52 Y CB -0.265 38.125 38.460 -0.117 0.000 1.008 52 Y HN 0.077 nan 8.280 nan 0.000 0.527 53 A N 0.837 123.662 122.820 0.008 0.000 1.978 53 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 53 A C 2.398 179.921 177.584 -0.101 0.000 1.170 53 A CA 1.851 53.916 52.037 0.047 0.000 0.636 53 A CB -1.495 17.575 19.000 0.118 0.000 0.810 53 A HN 0.627 nan 8.150 nan 0.000 0.448 54 A N -0.335 122.245 122.820 -0.401 0.000 1.948 54 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 54 A C 1.590 179.154 177.584 -0.034 0.000 1.177 54 A CA 2.030 53.806 52.037 -0.435 0.000 0.636 54 A CB -0.448 17.765 19.000 -1.311 0.000 0.815 54 A HN 0.427 nan 8.150 nan 0.000 0.449 55 D N -3.374 116.993 120.400 -0.055 0.000 2.339 55 D HA 0.134 4.774 4.640 -0.000 0.000 0.217 55 D C 0.878 177.330 176.300 0.253 0.000 1.050 55 D CA 0.390 54.576 54.000 0.309 0.000 0.856 55 D CB 0.160 41.141 40.800 0.301 0.000 0.922 55 D HN 0.687 nan 8.370 nan 0.000 0.518 56 Y N 0.732 120.886 120.300 -0.244 0.000 2.423 56 Y HA 0.197 4.747 4.550 0.000 0.000 0.257 56 Y C -0.086 175.338 175.900 -0.793 0.000 1.087 56 Y CA -0.033 57.837 58.100 -0.383 0.000 1.258 56 Y CB 0.673 38.885 38.460 -0.413 0.000 1.237 56 Y HN -0.151 nan 8.280 nan 0.000 0.517 57 E N -0.063 119.565 120.200 -0.954 0.000 2.449 57 E HA 0.286 4.636 4.350 -0.000 0.000 0.278 57 E C -1.532 174.682 176.600 -0.643 0.000 0.992 57 E CA -1.136 54.650 56.400 -1.024 0.000 0.807 57 E CB 1.038 30.493 29.700 -0.409 0.000 1.350 57 E HN 0.222 nan 8.360 nan 0.000 0.462 58 N N 1.287 119.759 118.700 -0.380 0.000 2.508 58 N HA 0.104 4.844 4.740 -0.000 0.000 0.264 58 N C -1.601 173.626 175.510 -0.472 0.000 1.216 58 N CA -1.146 51.789 53.050 -0.192 0.000 0.943 58 N CB 0.860 39.322 38.487 -0.041 0.000 1.113 58 N HN 0.426 nan 8.380 nan 0.000 0.447 59 P HA -0.047 nan 4.420 nan 0.000 0.240 59 P C 0.220 177.506 177.300 -0.023 0.000 1.190 59 P CA 0.857 63.828 63.100 -0.217 0.000 0.781 59 P CB 0.159 31.794 31.700 -0.109 0.000 0.931 60 Y N 0.400 120.831 120.300 0.219 0.000 2.207 60 Y HA -0.181 4.369 4.550 0.001 0.000 0.287 60 Y C 2.353 178.517 175.900 0.439 0.000 1.156 60 Y CA 0.954 59.241 58.100 0.313 0.000 1.182 60 Y CB -1.987 36.570 38.460 0.162 0.000 0.979 60 Y HN 0.099 nan 8.280 nan 0.000 0.521 61 Y N -0.680 119.707 120.300 0.146 0.000 2.468 61 Y HA 0.288 4.838 4.550 -0.001 0.000 0.268 61 Y C -0.319 175.414 175.900 -0.279 0.000 1.177 61 Y CA -1.495 56.484 58.100 -0.201 0.000 1.265 61 Y CB -1.287 36.803 38.460 -0.618 0.000 1.103 61 Y HN 0.149 nan 8.280 nan 0.000 0.522 62 D N 1.765 122.248 120.400 0.138 0.000 2.697 62 D HA -0.302 4.338 4.640 -0.000 0.000 0.238 62 D C -0.504 175.675 176.300 -0.202 0.000 1.152 62 D CA 1.166 55.165 54.000 -0.001 0.000 0.666 62 D CB -1.766 39.068 40.800 0.057 0.000 1.037 62 D HN 0.779 nan 8.370 nan 0.000 0.423 63 N N -0.851 117.703 118.700 -0.244 0.000 2.740 63 N HA -0.266 4.474 4.740 -0.000 0.000 0.248 63 N C -0.091 175.042 175.510 -0.628 0.000 1.062 63 N CA 0.767 53.611 53.050 -0.344 0.000 0.704 63 N CB -0.902 37.494 38.487 -0.152 0.000 0.968 63 N HN 0.364 nan 8.380 nan 0.000 0.547 64 S N -3.536 111.339 115.700 -1.375 0.000 3.382 64 S HA -0.249 4.221 4.470 -0.000 0.000 0.293 64 S C 1.422 175.725 174.600 -0.495 0.000 1.262 64 S CA 1.491 58.985 58.200 -1.176 0.000 0.969 64 S CB -1.741 61.092 63.200 -0.610 0.000 1.136 64 S HN 0.852 nan 8.310 nan 0.000 0.635 65 T N -2.558 111.774 114.554 -0.370 0.000 3.037 65 T HA 0.340 4.690 4.350 -0.000 0.000 0.251 65 T C 0.797 175.679 174.700 0.303 0.000 1.079 65 T CA 0.637 62.752 62.100 0.025 0.000 1.067 65 T CB -0.456 68.404 68.868 -0.013 0.000 0.948 65 T HN 0.534 nan 8.240 nan 0.000 0.496 66 F N 0.659 120.655 119.950 0.077 0.000 3.084 66 F HA -0.280 4.248 4.527 0.001 0.000 0.286 66 F C 1.779 177.902 175.800 0.537 0.000 0.855 66 F CA -0.013 58.099 58.000 0.187 0.000 1.091 66 F CB -2.075 36.980 39.000 0.092 0.000 1.177 66 F HN 0.386 nan 8.300 nan 0.000 0.542 67 A N 0.173 123.275 122.820 0.471 0.000 1.917 67 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 67 A C 2.221 180.148 177.584 0.571 0.000 1.182 67 A CA 2.217 54.482 52.037 0.380 0.000 0.633 67 A CB -0.814 18.211 19.000 0.040 0.000 0.819 67 A HN 0.781 nan 8.150 nan 0.000 0.448 68 S N -1.193 114.868 115.700 0.601 0.000 2.607 68 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 68 S C 1.152 176.196 174.600 0.739 0.000 0.969 68 S CA 0.655 59.189 58.200 0.556 0.000 0.927 68 S CB -0.835 62.619 63.200 0.423 0.000 0.772 68 S HN 0.762 nan 8.310 nan 0.000 0.533 69 H N -0.382 119.133 119.070 0.741 0.000 2.539 69 H HA 0.329 4.884 4.556 -0.000 0.000 0.269 69 H C -0.731 174.851 175.328 0.424 0.000 0.980 69 H CA 0.001 56.422 56.048 0.621 0.000 1.152 69 H CB 0.126 30.219 29.762 0.552 0.000 1.407 69 H HN 0.420 nan 8.280 nan 0.000 0.564 70 F N 0.397 120.708 119.950 0.602 0.000 2.561 70 F HA 0.351 4.878 4.527 -0.000 0.000 0.321 70 F C -0.662 175.400 175.800 0.437 0.000 1.065 70 F CA -1.176 57.103 58.000 0.466 0.000 0.934 70 F CB 1.745 40.964 39.000 0.364 0.000 1.215 70 F HN -0.111 nan 8.300 nan 0.000 0.471 71 Y N 1.802 122.331 120.300 0.383 0.000 2.275 71 Y HA 0.247 4.796 4.550 -0.000 0.000 0.319 71 Y C -1.795 174.213 175.900 0.179 0.000 1.204 71 Y CA -1.204 57.047 58.100 0.250 0.000 1.136 71 Y CB 0.884 39.472 38.460 0.213 0.000 1.228 71 Y HN 0.601 nan 8.280 nan 0.000 0.413 72 D N 8.743 128.906 120.400 -0.394 0.000 2.317 72 D HA 0.319 4.959 4.640 -0.000 0.000 0.234 72 D C -1.920 173.979 176.300 -0.668 0.000 1.112 72 D CA -2.411 51.371 54.000 -0.363 0.000 0.840 72 D CB 2.288 42.973 40.800 -0.191 0.000 1.078 72 D HN 0.376 nan 8.370 nan 0.000 0.486 73 P HA -0.074 nan 4.420 nan 0.000 0.223 73 P C 0.506 177.768 177.300 -0.064 0.000 1.151 73 P CA 0.603 63.535 63.100 -0.280 0.000 0.787 73 P CB 0.675 32.222 31.700 -0.255 0.000 0.788 74 D N 0.246 120.581 120.400 -0.109 0.000 2.194 74 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 74 D C 1.344 177.617 176.300 -0.045 0.000 0.964 74 D CA 1.142 55.115 54.000 -0.045 0.000 0.846 74 D CB -0.221 40.544 40.800 -0.060 0.000 0.962 74 D HN 0.382 nan 8.370 nan 0.000 0.490 75 N N -1.397 117.246 118.700 -0.095 0.000 2.166 75 N HA 0.118 4.858 4.740 -0.000 0.000 0.213 75 N C 1.320 176.786 175.510 -0.072 0.000 1.222 75 N CA 0.734 53.741 53.050 -0.072 0.000 0.900 75 N CB 0.428 38.868 38.487 -0.078 0.000 1.055 75 N HN 0.047 nan 8.380 nan 0.000 0.515 76 G N 0.006 108.710 108.800 -0.159 0.000 2.143 76 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 76 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 76 G C -0.371 174.517 174.900 -0.020 0.000 0.991 76 G CA 0.546 45.606 45.100 -0.067 0.000 0.689 76 G HN 0.504 nan 8.290 nan 0.000 0.522 77 K N -0.542 119.789 120.400 -0.116 0.000 2.340 77 K HA 0.692 5.012 4.320 -0.000 0.000 0.244 77 K C 0.357 176.973 176.600 0.026 0.000 0.973 77 K CA -0.275 55.997 56.287 -0.024 0.000 0.828 77 K CB 1.878 34.331 32.500 -0.078 0.000 1.226 77 K HN 0.098 nan 8.250 nan 0.000 0.437 78 T N -0.656 113.946 114.554 0.080 0.000 2.852 78 T HA 0.124 4.474 4.350 -0.000 0.000 0.281 78 T C 0.868 175.584 174.700 0.026 0.000 0.993 78 T CA -0.208 61.980 62.100 0.146 0.000 0.933 78 T CB 0.200 69.196 68.868 0.214 0.000 1.187 78 T HN 0.601 nan 8.240 nan 0.000 0.559 79 Y N 0.179 120.402 120.300 -0.129 0.000 2.546 79 Y HA 0.510 5.060 4.550 0.000 0.000 0.287 79 Y C 0.269 176.069 175.900 -0.168 0.000 1.158 79 Y CA -0.137 57.837 58.100 -0.209 0.000 1.307 79 Y CB -0.306 37.915 38.460 -0.399 0.000 1.036 79 Y HN 0.255 nan 8.280 nan 0.000 0.532 80 I N 3.318 123.543 120.570 -0.575 0.000 2.362 80 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 80 I C -2.395 173.557 176.117 -0.275 0.000 0.994 80 I CA -2.515 58.510 61.300 -0.459 0.000 1.158 80 I CB 1.449 39.111 38.000 -0.563 0.000 1.315 80 I HN -0.130 nan 8.210 nan 0.000 0.451 81 P HA 0.021 nan 4.420 nan 0.000 0.264 81 P C -0.253 176.876 177.300 -0.286 0.000 1.183 81 P CA 0.332 63.180 63.100 -0.419 0.000 0.763 81 P CB 0.047 31.534 31.700 -0.355 0.000 0.807 82 F N -1.224 118.702 119.950 -0.040 0.000 2.871 82 F HA -0.285 4.242 4.527 0.001 0.000 0.326 82 F C 1.064 176.848 175.800 -0.026 0.000 0.675 82 F CA 0.811 58.795 58.000 -0.026 0.000 1.188 82 F CB -2.361 36.622 39.000 -0.027 0.000 1.567 82 F HN 0.346 nan 8.300 nan 0.000 0.325 83 A N -0.064 122.782 122.820 0.043 0.000 2.257 83 A HA 0.628 4.948 4.320 -0.000 0.000 0.289 83 A C 0.713 178.336 177.584 0.065 0.000 1.095 83 A CA -0.597 51.462 52.037 0.036 0.000 0.836 83 A CB 0.614 19.590 19.000 -0.040 0.000 1.111 83 A HN 0.060 nan 8.150 nan 0.000 0.497 84 K N 0.579 121.028 120.400 0.081 0.000 2.237 84 K HA 0.323 4.643 4.320 -0.000 0.000 0.270 84 K C -0.139 176.550 176.600 0.148 0.000 1.015 84 K CA -0.085 56.260 56.287 0.096 0.000 0.949 84 K CB 1.152 33.697 32.500 0.074 0.000 0.976 84 K HN 0.796 nan 8.250 nan 0.000 0.472 85 Q N -0.144 119.754 119.800 0.162 0.000 2.385 85 Q HA 0.600 4.940 4.340 -0.000 0.000 0.262 85 Q C 0.595 176.712 176.000 0.194 0.000 1.050 85 Q CA -0.640 55.320 55.803 0.263 0.000 0.903 85 Q CB 0.399 29.360 28.738 0.371 0.000 1.325 85 Q HN 0.422 nan 8.270 nan 0.000 0.485 86 A N 0.022 123.012 122.820 0.285 0.000 2.015 86 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 86 A C 1.875 179.451 177.584 -0.013 0.000 1.163 86 A CA 1.680 53.830 52.037 0.188 0.000 0.646 86 A CB -0.520 18.697 19.000 0.362 0.000 0.806 86 A HN 0.750 nan 8.150 nan 0.000 0.448 87 K N 0.528 120.821 120.400 -0.178 0.000 2.007 87 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 87 K C 2.041 178.559 176.600 -0.137 0.000 1.047 87 K CA 1.547 57.661 56.287 -0.289 0.000 0.937 87 K CB -0.243 31.834 32.500 -0.705 0.000 0.718 87 K HN 0.698 nan 8.250 nan 0.000 0.438 88 E N -0.499 119.644 120.200 -0.094 0.000 2.150 88 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 88 E C 1.464 177.979 176.600 -0.142 0.000 0.985 88 E CA 1.480 57.832 56.400 -0.080 0.000 0.814 88 E CB -0.217 29.460 29.700 -0.038 0.000 0.752 88 E HN 0.183 nan 8.360 nan 0.000 0.466 89 T N 0.721 115.157 114.554 -0.196 0.000 2.851 89 T HA 0.002 4.351 4.350 -0.000 0.000 0.262 89 T C 1.910 176.388 174.700 -0.371 0.000 1.043 89 T CA 1.101 62.981 62.100 -0.367 0.000 1.140 89 T CB -0.360 68.192 68.868 -0.527 0.000 0.872 89 T HN 0.456 nan 8.240 nan 0.000 0.446 90 G N 1.163 109.819 108.800 -0.241 0.000 2.408 90 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.217 90 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.217 90 G C 1.800 176.792 174.900 0.154 0.000 1.150 90 G CA 0.833 45.984 45.100 0.085 0.000 0.776 90 G HN 0.560 nan 8.290 nan 0.000 0.542 91 A N 0.692 123.542 122.820 0.050 0.000 1.930 91 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 91 A C 2.182 179.790 177.584 0.041 0.000 1.175 91 A CA 2.033 54.109 52.037 0.065 0.000 0.627 91 A CB -0.394 18.604 19.000 -0.002 0.000 0.815 91 A HN 0.408 nan 8.150 nan 0.000 0.443 92 K N -1.410 118.910 120.400 -0.133 0.000 2.032 92 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 92 K C 1.682 178.105 176.600 -0.295 0.000 1.048 92 K CA 1.995 58.109 56.287 -0.288 0.000 0.927 92 K CB -0.370 31.799 32.500 -0.551 0.000 0.712 92 K HN 0.496 nan 8.250 nan 0.000 0.441 93 Y N -0.520 119.778 120.300 -0.003 0.000 2.457 93 Y HA -0.069 4.480 4.550 -0.001 0.000 0.292 93 Y C 1.937 177.862 175.900 0.042 0.000 1.125 93 Y CA 0.583 58.662 58.100 -0.036 0.000 1.254 93 Y CB -0.445 38.039 38.460 0.040 0.000 1.012 93 Y HN 0.113 nan 8.280 nan 0.000 0.555 94 F N 1.100 121.114 119.950 0.108 0.000 2.134 94 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 94 F C 2.035 177.907 175.800 0.120 0.000 1.097 94 F CA 1.744 59.808 58.000 0.107 0.000 1.264 94 F CB -0.119 38.952 39.000 0.117 0.000 1.001 94 F HN -0.138 nan 8.300 nan 0.000 0.479 95 K N 0.038 120.613 120.400 0.292 0.000 2.103 95 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 95 K C 2.085 178.632 176.600 -0.090 0.000 1.052 95 K CA 1.374 57.739 56.287 0.130 0.000 0.945 95 K CB -0.311 32.277 32.500 0.147 0.000 0.722 95 K HN 0.323 nan 8.250 nan 0.000 0.443 96 L N 0.675 121.827 121.223 -0.118 0.000 2.083 96 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 96 L C 2.580 179.393 176.870 -0.094 0.000 1.083 96 L CA 1.063 55.782 54.840 -0.201 0.000 0.752 96 L CB -0.558 41.191 42.059 -0.516 0.000 0.899 96 L HN 0.206 nan 8.230 nan 0.000 0.433 97 A N 0.269 123.073 122.820 -0.027 0.000 1.902 97 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 97 A C 2.396 179.951 177.584 -0.048 0.000 1.181 97 A CA 1.822 53.885 52.037 0.044 0.000 0.623 97 A CB -1.257 17.663 19.000 -0.133 0.000 0.818 97 A HN 0.446 nan 8.150 nan 0.000 0.443 98 G N -0.616 107.886 108.800 -0.497 0.000 2.408 98 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 98 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 98 G C 1.377 175.805 174.900 -0.786 0.000 1.150 98 G CA 0.947 45.091 45.100 -1.594 0.000 0.776 98 G HN 0.472 nan 8.290 nan 0.000 0.542 99 E N 1.107 121.049 120.200 -0.429 0.000 2.077 99 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 99 E C 2.873 179.420 176.600 -0.088 0.000 0.989 99 E CA 0.947 57.249 56.400 -0.162 0.000 0.800 99 E CB -0.464 29.184 29.700 -0.086 0.000 0.746 99 E HN 0.331 nan 8.360 nan 0.000 0.452 100 S N 0.469 116.141 115.700 -0.047 0.000 2.382 100 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 100 S C 1.801 176.384 174.600 -0.028 0.000 1.027 100 S CA 0.857 59.058 58.200 0.001 0.000 0.991 100 S CB -0.373 62.874 63.200 0.078 0.000 0.823 100 S HN 0.325 nan 8.310 nan 0.000 0.469 101 Y N 2.265 122.453 120.300 -0.187 0.000 2.181 101 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 101 Y C 2.026 177.839 175.900 -0.146 0.000 1.146 101 Y CA 1.522 59.502 58.100 -0.199 0.000 1.164 101 Y CB -0.180 38.070 38.460 -0.351 0.000 0.982 101 Y HN 0.106 nan 8.280 nan 0.000 0.515 102 K N -0.243 120.104 120.400 -0.088 0.000 2.148 102 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 102 K C 1.236 177.770 176.600 -0.111 0.000 1.050 102 K CA 1.270 57.502 56.287 -0.092 0.000 0.942 102 K CB -0.094 32.400 32.500 -0.010 0.000 0.724 102 K HN 0.263 nan 8.250 nan 0.000 0.446 103 N N 0.755 119.399 118.700 -0.094 0.000 2.398 103 N HA 0.001 4.741 4.740 -0.000 0.000 0.188 103 N C -0.443 175.010 175.510 -0.096 0.000 1.122 103 N CA 0.393 53.399 53.050 -0.074 0.000 0.866 103 N CB 0.556 39.017 38.487 -0.043 0.000 0.970 103 N HN 0.024 nan 8.380 nan 0.000 0.462 104 K N 0.085 120.390 120.400 -0.158 0.000 3.230 104 K HA -0.165 4.155 4.320 -0.000 0.000 0.285 104 K C -0.766 175.749 176.600 -0.141 0.000 1.196 104 K CA 0.578 56.761 56.287 -0.173 0.000 0.838 104 K CB -1.034 31.397 32.500 -0.116 0.000 1.262 104 K HN 0.113 nan 8.250 nan 0.000 0.492 105 D N 0.693 121.016 120.400 -0.128 0.000 2.524 105 D HA 0.130 4.770 4.640 -0.000 0.000 0.222 105 D C 1.164 177.352 176.300 -0.186 0.000 1.142 105 D CA -0.284 53.643 54.000 -0.123 0.000 0.973 105 D CB 0.461 41.223 40.800 -0.063 0.000 1.025 105 D HN 0.032 nan 8.370 nan 0.000 0.519 106 M N 1.871 121.261 119.600 -0.350 0.000 2.175 106 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 106 M C 1.701 177.723 176.300 -0.464 0.000 1.063 106 M CA 1.106 56.072 55.300 -0.556 0.000 1.119 106 M CB -0.526 31.222 32.600 -1.421 0.000 1.377 106 M HN 0.280 nan 8.290 nan 0.000 0.415 107 K N 0.090 120.238 120.400 -0.420 0.000 2.057 107 K HA -0.220 4.099 4.320 -0.000 0.000 0.207 107 K C 2.162 178.739 176.600 -0.038 0.000 1.049 107 K CA 1.513 57.733 56.287 -0.110 0.000 0.931 107 K CB -0.182 32.299 32.500 -0.031 0.000 0.714 107 K HN 0.238 nan 8.250 nan 0.000 0.440 108 Q N 0.584 120.335 119.800 -0.082 0.000 2.079 108 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 108 Q C 1.908 177.901 176.000 -0.011 0.000 0.974 108 Q CA 1.659 57.416 55.803 -0.075 0.000 0.840 108 Q CB -0.138 28.588 28.738 -0.020 0.000 0.898 108 Q HN 0.321 nan 8.270 nan 0.000 0.430 109 A N -0.382 122.420 122.820 -0.030 0.000 1.865 109 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 109 A C 1.812 179.220 177.584 -0.293 0.000 1.191 109 A CA 1.586 53.558 52.037 -0.108 0.000 0.623 109 A CB -0.970 17.928 19.000 -0.169 0.000 0.826 109 A HN 0.496 nan 8.150 nan 0.000 0.444 110 F N -1.722 118.194 119.950 -0.057 0.000 2.325 110 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 110 F C 1.919 177.683 175.800 -0.059 0.000 1.090 110 F CA 0.933 58.881 58.000 -0.087 0.000 1.392 110 F CB -0.546 38.478 39.000 0.040 0.000 1.053 110 F HN 0.359 nan 8.300 nan 0.000 0.521 111 F N -0.369 119.558 119.950 -0.038 0.000 2.102 111 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 111 F C 2.102 177.785 175.800 -0.195 0.000 1.105 111 F CA 1.624 59.536 58.000 -0.147 0.000 1.239 111 F CB -0.790 38.053 39.000 -0.261 0.000 0.991 111 F HN -0.094 nan 8.300 nan 0.000 0.474 112 Y N -0.100 120.118 120.300 -0.138 0.000 2.293 112 Y HA -0.147 4.403 4.550 -0.001 0.000 0.291 112 Y C 2.228 177.945 175.900 -0.304 0.000 1.137 112 Y CA 1.198 59.155 58.100 -0.238 0.000 1.202 112 Y CB -1.128 37.345 38.460 0.021 0.000 0.990 112 Y HN 0.189 nan 8.280 nan 0.000 0.537 113 L N -0.143 120.921 121.223 -0.265 0.000 2.056 113 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 113 L C 2.413 179.132 176.870 -0.251 0.000 1.078 113 L CA 2.109 56.668 54.840 -0.469 0.000 0.749 113 L CB -1.179 40.308 42.059 -0.953 0.000 0.901 113 L HN 0.178 nan 8.230 nan 0.000 0.433 114 G N -0.434 108.234 108.800 -0.220 0.000 2.440 114 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 114 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 114 G C 1.626 176.395 174.900 -0.218 0.000 1.154 114 G CA 1.118 46.115 45.100 -0.171 0.000 0.767 114 G HN 0.427 nan 8.290 nan 0.000 0.552 115 L N 0.483 121.462 121.223 -0.406 0.000 2.012 115 L HA -0.133 4.206 4.340 -0.000 0.000 0.210 115 L C 3.122 180.010 176.870 0.031 0.000 1.073 115 L CA 1.499 56.105 54.840 -0.391 0.000 0.748 115 L CB -0.463 41.149 42.059 -0.745 0.000 0.891 115 L HN 0.338 nan 8.230 nan 0.000 0.431 116 S N -0.204 115.583 115.700 0.145 0.000 2.382 116 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 116 S C 1.972 176.756 174.600 0.308 0.000 1.027 116 S CA 1.113 59.532 58.200 0.365 0.000 0.991 116 S CB -0.216 63.220 63.200 0.394 0.000 0.823 116 S HN 0.288 nan 8.310 nan 0.000 0.469 117 L N 0.247 121.576 121.223 0.178 0.000 2.083 117 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 117 L C 2.443 179.365 176.870 0.087 0.000 1.083 117 L CA 1.814 56.728 54.840 0.122 0.000 0.752 117 L CB -0.738 41.370 42.059 0.082 0.000 0.899 117 L HN 0.490 nan 8.230 nan 0.000 0.433 118 H N -0.796 118.220 119.070 -0.091 0.000 2.319 118 H HA -0.234 4.322 4.556 0.000 0.000 0.299 118 H C 2.208 177.410 175.328 -0.210 0.000 1.092 118 H CA 2.127 58.012 56.048 -0.272 0.000 1.302 118 H CB -0.067 29.338 29.762 -0.595 0.000 1.373 118 H HN 0.193 nan 8.280 nan 0.000 0.497 119 Y N -0.395 119.999 120.300 0.158 0.000 2.181 119 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 119 Y C 2.493 178.437 175.900 0.073 0.000 1.146 119 Y CA 1.125 59.294 58.100 0.115 0.000 1.164 119 Y CB -0.519 38.000 38.460 0.099 0.000 0.982 119 Y HN 0.280 nan 8.280 nan 0.000 0.515 120 L N 0.040 121.348 121.223 0.140 0.000 2.083 120 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 120 L C 2.343 179.252 176.870 0.064 0.000 1.083 120 L CA 2.173 57.007 54.840 -0.010 0.000 0.752 120 L CB -1.142 40.706 42.059 -0.351 0.000 0.899 120 L HN 0.182 nan 8.230 nan 0.000 0.433 121 G N -1.233 107.631 108.800 0.107 0.000 2.418 121 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 121 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 121 G C 1.318 176.385 174.900 0.279 0.000 1.158 121 G CA 0.784 46.001 45.100 0.196 0.000 0.771 121 G HN 0.402 nan 8.290 nan 0.000 0.545 122 D N 0.224 120.722 120.400 0.163 0.000 2.178 122 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 122 D C 2.894 179.125 176.300 -0.115 0.000 0.980 122 D CA 1.376 55.291 54.000 -0.142 0.000 0.842 122 D CB -0.178 40.552 40.800 -0.115 0.000 0.948 122 D HN 0.336 nan 8.370 nan 0.000 0.472 123 V N -1.418 118.550 119.914 0.090 0.000 3.380 123 V HA -0.018 4.102 4.120 -0.000 0.000 0.268 123 V C 1.224 177.397 176.094 0.131 0.000 1.168 123 V CA 1.022 63.408 62.300 0.144 0.000 1.156 123 V CB -0.840 31.110 31.823 0.211 0.000 0.785 123 V HN -0.061 nan 8.190 nan 0.000 0.487 124 N N 0.102 118.901 118.700 0.164 0.000 2.467 124 N HA 0.004 4.744 4.740 -0.000 0.000 0.184 124 N C 0.960 176.598 175.510 0.213 0.000 1.106 124 N CA 0.224 53.416 53.050 0.238 0.000 0.892 124 N CB -0.035 38.648 38.487 0.327 0.000 0.969 124 N HN 0.448 nan 8.380 nan 0.000 0.454 125 Q N 0.926 120.625 119.800 -0.169 0.000 2.337 125 Q HA 0.139 4.478 4.340 -0.000 0.000 0.255 125 Q C -1.882 173.985 176.000 -0.221 0.000 0.997 125 Q CA -1.902 53.501 55.803 -0.665 0.000 0.925 125 Q CB 1.294 29.176 28.738 -1.425 0.000 1.212 125 Q HN 0.130 nan 8.270 nan 0.000 0.436 126 P HA -0.178 nan 4.420 nan 0.000 0.216 126 P C 1.094 178.466 177.300 0.121 0.000 1.150 126 P CA 1.648 64.774 63.100 0.044 0.000 0.843 126 P CB 0.134 31.866 31.700 0.053 0.000 0.787 127 M N -2.209 117.409 119.600 0.029 0.000 2.159 127 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 127 M C 2.137 178.585 176.300 0.247 0.000 1.063 127 M CA 1.586 56.996 55.300 0.184 0.000 1.110 127 M CB -0.895 31.695 32.600 -0.018 0.000 1.374 127 M HN 0.136 nan 8.290 nan 0.000 0.411 128 H N -0.804 118.259 119.070 -0.010 0.000 2.495 128 H HA 0.066 4.622 4.556 -0.000 0.000 0.287 128 H C 1.787 177.200 175.328 0.142 0.000 1.033 128 H CA 1.175 57.181 56.048 -0.069 0.000 1.307 128 H CB 0.206 29.742 29.762 -0.376 0.000 1.401 128 H HN 0.393 nan 8.280 nan 0.000 0.555 129 A N 0.367 123.303 122.820 0.193 0.000 2.251 129 A HA 0.372 4.692 4.320 -0.000 0.000 0.209 129 A C 1.856 179.454 177.584 0.022 0.000 1.187 129 A CA 0.693 52.809 52.037 0.132 0.000 0.823 129 A CB 0.125 19.183 19.000 0.096 0.000 0.846 129 A HN 0.337 nan 8.150 nan 0.000 0.486 130 A N -0.832 121.994 122.820 0.011 0.000 2.603 130 A HA 0.399 4.718 4.320 -0.000 0.000 0.277 130 A C 0.443 178.003 177.584 -0.040 0.000 1.158 130 A CA 0.143 52.066 52.037 -0.190 0.000 0.962 130 A CB -0.588 17.953 19.000 -0.765 0.000 1.189 130 A HN 0.488 nan 8.150 nan 0.000 0.552 131 N N -1.126 117.670 118.700 0.160 0.000 2.727 131 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 131 N C -0.587 174.928 175.510 0.008 0.000 1.048 131 N CA 0.603 53.704 53.050 0.085 0.000 0.714 131 N CB -1.302 37.197 38.487 0.020 0.000 0.959 131 N HN 0.560 nan 8.380 nan 0.000 0.544 132 F N 1.910 121.888 119.950 0.047 0.000 2.313 132 F HA 0.323 4.851 4.527 0.000 0.000 0.369 132 F C 1.064 176.924 175.800 0.100 0.000 1.109 132 F CA -0.317 57.725 58.000 0.069 0.000 1.132 132 F CB 0.432 39.572 39.000 0.232 0.000 1.291 132 F HN 0.066 nan 8.300 nan 0.000 0.496 133 T N 1.042 115.265 114.554 -0.552 0.000 2.893 133 T HA 0.196 4.545 4.350 -0.000 0.000 0.279 133 T C 1.076 175.420 174.700 -0.594 0.000 0.991 133 T CA -0.716 61.010 62.100 -0.623 0.000 0.950 133 T CB 0.998 69.267 68.868 -0.998 0.000 1.223 133 T HN 0.643 nan 8.240 nan 0.000 0.585 134 N N -0.697 117.676 118.700 -0.544 0.000 2.550 134 N HA 0.038 4.777 4.740 -0.000 0.000 0.186 134 N C 1.248 176.596 175.510 -0.268 0.000 1.110 134 N CA 0.256 53.117 53.050 -0.315 0.000 0.912 134 N CB -0.162 38.178 38.487 -0.244 0.000 0.968 134 N HN 0.532 nan 8.380 nan 0.000 0.448 135 L N -0.284 120.738 121.223 -0.336 0.000 2.616 135 L HA 0.188 4.528 4.340 -0.000 0.000 0.229 135 L C 0.555 177.262 176.870 -0.272 0.000 1.110 135 L CA -0.173 54.526 54.840 -0.234 0.000 0.884 135 L CB 0.404 42.355 42.059 -0.181 0.000 1.115 135 L HN -0.081 nan 8.230 nan 0.000 0.481 136 S N -0.644 114.766 115.700 -0.483 0.000 2.593 136 S HA 0.082 4.552 4.470 -0.000 0.000 0.269 136 S C -0.438 173.974 174.600 -0.315 0.000 1.334 136 S CA -0.267 57.623 58.200 -0.516 0.000 1.015 136 S CB 0.457 63.001 63.200 -1.093 0.000 0.912 136 S HN 0.082 nan 8.310 nan 0.000 0.541 137 Y N 4.470 124.685 120.300 -0.143 0.000 2.465 137 Y HA 0.244 4.794 4.550 -0.000 0.000 0.331 137 Y C -2.137 173.874 175.900 0.185 0.000 1.102 137 Y CA -1.924 56.184 58.100 0.015 0.000 1.358 137 Y CB 0.344 38.815 38.460 0.018 0.000 1.213 137 Y HN 0.339 nan 8.280 nan 0.000 0.525 138 P HA 0.088 nan 4.420 nan 0.000 0.287 138 P C -1.610 175.557 177.300 -0.221 0.000 1.294 138 P CA -0.564 62.082 63.100 -0.756 0.000 0.776 138 P CB 0.914 32.265 31.700 -0.581 0.000 0.889 139 Q N 2.055 121.778 119.800 -0.128 0.000 2.300 139 Q HA 0.380 4.720 4.340 -0.000 0.000 0.280 139 Q C 1.065 177.109 176.000 0.074 0.000 1.033 139 Q CA 0.560 56.337 55.803 -0.043 0.000 0.903 139 Q CB -0.275 28.452 28.738 -0.018 0.000 1.195 139 Q HN 0.817 nan 8.270 nan 0.000 0.386 140 G N 1.846 110.672 108.800 0.045 0.000 2.213 140 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.236 140 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.236 140 G C 0.270 175.194 174.900 0.041 0.000 0.991 140 G CA 0.100 45.282 45.100 0.136 0.000 0.629 140 G HN 0.639 nan 8.290 nan 0.000 0.517 141 F N 1.337 120.995 119.950 -0.487 0.000 2.186 141 F HA 0.102 4.629 4.527 -0.000 0.000 0.299 141 F C 2.138 177.766 175.800 -0.286 0.000 1.090 141 F CA 2.059 59.468 58.000 -0.984 0.000 1.307 141 F CB -0.602 37.683 39.000 -1.191 0.000 1.019 141 F HN 0.449 nan 8.300 nan 0.000 0.489 142 H N -0.484 118.474 119.070 -0.185 0.000 2.290 142 H HA -0.176 4.380 4.556 0.000 0.000 0.298 142 H C 2.556 177.831 175.328 -0.088 0.000 1.087 142 H CA 2.353 58.326 56.048 -0.125 0.000 1.291 142 H CB -0.148 29.602 29.762 -0.021 0.000 1.369 142 H HN 0.322 nan 8.280 nan 0.000 0.492 143 S N 0.054 115.858 115.700 0.173 0.000 2.368 143 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 143 S C 1.989 176.672 174.600 0.139 0.000 1.029 143 S CA 1.227 59.517 58.200 0.150 0.000 0.988 143 S CB -0.149 63.111 63.200 0.101 0.000 0.838 143 S HN 0.434 nan 8.310 nan 0.000 0.462 144 K N -0.196 120.289 120.400 0.141 0.000 2.148 144 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 144 K C 2.043 178.839 176.600 0.327 0.000 1.050 144 K CA 1.263 57.720 56.287 0.283 0.000 0.942 144 K CB -0.355 32.425 32.500 0.466 0.000 0.724 144 K HN 0.529 nan 8.250 nan 0.000 0.446 145 Y N 2.363 122.612 120.300 -0.085 0.000 2.145 145 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 145 Y C 2.294 178.269 175.900 0.125 0.000 1.145 145 Y CA 1.904 59.987 58.100 -0.027 0.000 1.148 145 Y CB -0.225 37.866 38.460 -0.614 0.000 0.981 145 Y HN 0.123 nan 8.280 nan 0.000 0.507 146 E N -0.196 119.948 120.200 -0.094 0.000 2.153 146 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 146 E C 1.625 178.202 176.600 -0.039 0.000 0.988 146 E CA 1.530 57.859 56.400 -0.118 0.000 0.811 146 E CB -0.406 29.311 29.700 0.029 0.000 0.746 146 E HN 0.732 nan 8.360 nan 0.000 0.466 147 N N -0.561 118.177 118.700 0.064 0.000 2.142 147 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 147 N C 1.649 177.204 175.510 0.075 0.000 1.023 147 N CA 0.950 54.051 53.050 0.085 0.000 0.852 147 N CB -0.225 38.352 38.487 0.151 0.000 0.998 147 N HN 0.153 nan 8.380 nan 0.000 0.424 148 F N 1.946 121.903 119.950 0.012 0.000 2.134 148 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 148 F C 1.943 177.672 175.800 -0.118 0.000 1.097 148 F CA 0.872 58.864 58.000 -0.014 0.000 1.264 148 F CB -0.486 38.572 39.000 0.097 0.000 1.001 148 F HN -0.227 nan 8.300 nan 0.000 0.479 149 V N 0.714 120.359 119.914 -0.448 0.000 2.392 149 V HA -0.319 3.800 4.120 -0.000 0.000 0.249 149 V C 2.142 177.948 176.094 -0.481 0.000 1.059 149 V CA 2.265 64.236 62.300 -0.549 0.000 1.051 149 V CB -0.754 30.843 31.823 -0.378 0.000 0.658 149 V HN 0.324 nan 8.190 nan 0.000 0.455 150 D N 0.210 120.407 120.400 -0.339 0.000 2.178 150 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 150 D C 2.340 178.444 176.300 -0.327 0.000 0.980 150 D CA 1.970 55.784 54.000 -0.310 0.000 0.842 150 D CB -0.163 40.534 40.800 -0.172 0.000 0.948 150 D HN 0.661 nan 8.370 nan 0.000 0.472 151 T N -1.139 113.215 114.554 -0.334 0.000 3.023 151 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 151 T C 2.077 176.577 174.700 -0.333 0.000 1.093 151 T CA 0.570 62.502 62.100 -0.280 0.000 1.129 151 T CB -0.285 68.463 68.868 -0.199 0.000 0.899 151 T HN 0.394 nan 8.240 nan 0.000 0.491 152 I N -1.424 118.881 120.570 -0.443 0.000 4.187 152 I HA 0.355 4.525 4.170 -0.000 0.000 0.326 152 I C 2.205 178.171 176.117 -0.252 0.000 1.302 152 I CA -0.338 60.781 61.300 -0.302 0.000 1.196 152 I CB -0.120 37.735 38.000 -0.242 0.000 1.095 152 I HN 0.058 nan 8.210 nan 0.000 0.411 153 K N 1.445 121.640 120.400 -0.342 0.000 2.173 153 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 153 K C 0.972 177.095 176.600 -0.796 0.000 1.046 153 K CA 2.150 58.116 56.287 -0.535 0.000 0.929 153 K CB -0.684 31.094 32.500 -1.204 0.000 0.720 153 K HN 0.321 nan 8.250 nan 0.000 0.453 154 D N 1.178 121.227 120.400 -0.585 0.000 2.263 154 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 154 D C 1.180 177.258 176.300 -0.369 0.000 0.971 154 D CA 0.711 54.561 54.000 -0.251 0.000 0.867 154 D CB -0.190 40.513 40.800 -0.163 0.000 0.929 154 D HN 0.376 nan 8.370 nan 0.000 0.492 155 N N 0.169 118.388 118.700 -0.802 0.000 2.494 155 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 155 N C 0.312 175.321 175.510 -0.835 0.000 1.076 155 N CA 0.428 53.019 53.050 -0.764 0.000 0.908 155 N CB 0.113 38.215 38.487 -0.642 0.000 0.967 155 N HN 0.400 nan 8.380 nan 0.000 0.449 156 Y N 0.508 120.835 120.300 0.046 0.000 2.720 156 Y HA 0.368 4.918 4.550 -0.000 0.000 0.277 156 Y C 0.238 176.253 175.900 0.192 0.000 1.144 156 Y CA -0.812 57.343 58.100 0.092 0.000 1.221 156 Y CB -0.359 38.148 38.460 0.077 0.000 1.163 156 Y HN -0.314 nan 8.280 nan 0.000 0.537 157 K N 0.913 121.411 120.400 0.163 0.000 2.382 157 K HA 0.243 4.563 4.320 -0.000 0.000 0.275 157 K C -0.157 176.444 176.600 0.003 0.000 1.009 157 K CA -0.316 56.018 56.287 0.078 0.000 0.970 157 K CB 1.254 33.753 32.500 -0.001 0.000 0.934 157 K HN -0.040 nan 8.250 nan 0.000 0.479 158 V N 3.058 122.930 119.914 -0.070 0.000 2.488 158 V HA -0.000 4.120 4.120 -0.000 0.000 0.277 158 V C 1.114 177.157 176.094 -0.084 0.000 1.046 158 V CA 0.185 62.437 62.300 -0.082 0.000 0.986 158 V CB 0.995 32.735 31.823 -0.139 0.000 0.989 158 V HN 0.987 nan 8.190 nan 0.000 0.475 159 T N -0.438 114.083 114.554 -0.055 0.000 3.215 159 T HA 0.299 4.649 4.350 -0.000 0.000 0.271 159 T C -0.094 174.585 174.700 -0.034 0.000 1.012 159 T CA -0.403 61.669 62.100 -0.046 0.000 0.899 159 T CB -0.386 68.462 68.868 -0.032 0.000 1.089 159 T HN 0.782 nan 8.240 nan 0.000 0.552 160 D N -0.665 119.712 120.400 -0.037 0.000 2.553 160 D HA 0.552 5.192 4.640 -0.000 0.000 0.249 160 D C 0.869 177.167 176.300 -0.002 0.000 1.062 160 D CA -0.964 53.028 54.000 -0.014 0.000 1.085 160 D CB 0.605 41.399 40.800 -0.010 0.000 1.350 160 D HN -0.030 nan 8.370 nan 0.000 0.575 161 G N -1.001 107.827 108.800 0.046 0.000 3.523 161 G HA2 0.102 4.062 3.960 -0.000 0.000 0.270 161 G HA3 0.102 4.062 3.960 -0.000 0.000 0.270 161 G C -0.483 174.536 174.900 0.197 0.000 1.134 161 G CA -0.573 44.600 45.100 0.122 0.000 0.825 161 G HN 0.441 nan 8.290 nan 0.000 0.534 162 N N 0.926 119.645 118.700 0.032 0.000 2.801 162 N HA 0.440 5.180 4.740 -0.000 0.000 0.235 162 N C 0.766 176.006 175.510 -0.450 0.000 1.069 162 N CA -0.321 52.692 53.050 -0.062 0.000 0.946 162 N CB 1.463 39.929 38.487 -0.035 0.000 1.212 162 N HN 0.196 nan 8.380 nan 0.000 0.509 163 G N 0.250 108.481 108.800 -0.948 0.000 2.547 163 G HA2 0.128 4.088 3.960 -0.000 0.000 0.291 163 G HA3 0.128 4.088 3.960 -0.000 0.000 0.291 163 G C -0.679 173.398 174.900 -1.370 0.000 1.211 163 G CA -0.326 43.933 45.100 -1.401 0.000 0.950 163 G HN 0.412 nan 8.290 nan 0.000 0.504 164 Y N 0.413 120.246 120.300 -0.778 0.000 2.636 164 Y HA 0.230 4.780 4.550 -0.000 0.000 0.334 164 Y C 0.081 175.957 175.900 -0.041 0.000 1.286 164 Y CA -1.651 56.195 58.100 -0.425 0.000 1.688 164 Y CB -0.657 37.455 38.460 -0.580 0.000 1.662 164 Y HN 0.353 nan 8.280 nan 0.000 0.465 165 W N 2.166 123.698 121.300 0.387 0.000 2.251 165 W HA 0.184 4.843 4.660 -0.000 0.000 0.327 165 W C 0.670 177.440 176.519 0.419 0.000 1.361 165 W CA -0.652 56.927 57.345 0.389 0.000 1.234 165 W CB 0.119 29.730 29.460 0.251 0.000 1.212 165 W HN 0.564 nan 8.180 nan 0.000 0.557 166 N N 1.354 120.518 118.700 0.772 0.000 2.725 166 N HA -0.291 4.449 4.740 -0.000 0.000 0.251 166 N C 0.432 176.144 175.510 0.336 0.000 1.031 166 N CA 0.599 53.998 53.050 0.583 0.000 0.720 166 N CB -1.153 37.566 38.487 0.386 0.000 0.930 166 N HN 0.677 nan 8.380 nan 0.000 0.543 167 W N 0.615 121.847 121.300 -0.113 0.000 2.355 167 W HA -0.010 4.650 4.660 -0.000 0.000 0.309 167 W C 0.954 177.120 176.519 -0.589 0.000 1.206 167 W CA 1.542 58.595 57.345 -0.487 0.000 1.284 167 W CB 0.223 29.211 29.460 -0.787 0.000 1.145 167 W HN 0.043 nan 8.180 nan 0.000 0.502 168 K N -1.612 118.255 120.400 -0.889 0.000 2.208 168 K HA 0.476 4.796 4.320 -0.000 0.000 0.240 168 K C 0.643 177.161 176.600 -0.135 0.000 1.088 168 K CA -0.080 55.789 56.287 -0.696 0.000 0.902 168 K CB -0.242 31.670 32.500 -0.979 0.000 1.355 168 K HN -0.055 nan 8.250 nan 0.000 0.526 169 G N -0.143 108.660 108.800 0.004 0.000 2.481 169 G HA2 0.009 3.969 3.960 -0.000 0.000 0.251 169 G HA3 0.009 3.969 3.960 -0.000 0.000 0.251 169 G C 0.807 175.931 174.900 0.372 0.000 1.492 169 G CA 0.669 45.864 45.100 0.159 0.000 1.060 169 G HN 0.541 nan 8.290 nan 0.000 0.553 170 T N -2.704 111.981 114.554 0.218 0.000 3.081 170 T HA 0.055 4.405 4.350 -0.000 0.000 0.255 170 T C 0.829 175.591 174.700 0.104 0.000 1.113 170 T CA 0.303 62.505 62.100 0.169 0.000 1.082 170 T CB -0.312 68.603 68.868 0.078 0.000 0.939 170 T HN 0.441 nan 8.240 nan 0.000 0.506 171 N N 2.602 121.376 118.700 0.124 0.000 2.430 171 N HA 0.158 4.898 4.740 -0.000 0.000 0.265 171 N C -1.559 173.993 175.510 0.069 0.000 1.100 171 N CA -2.031 51.051 53.050 0.053 0.000 0.961 171 N CB 1.605 40.125 38.487 0.054 0.000 1.075 171 N HN -0.018 nan 8.380 nan 0.000 0.478 172 P HA -0.165 nan 4.420 nan 0.000 0.219 172 P C 0.436 177.797 177.300 0.103 0.000 1.146 172 P CA 1.274 64.206 63.100 -0.279 0.000 0.808 172 P CB 0.267 31.395 31.700 -0.953 0.000 0.779 173 E N 0.356 120.588 120.200 0.053 0.000 2.153 173 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 173 E C 1.980 178.660 176.600 0.132 0.000 0.988 173 E CA 0.982 57.419 56.400 0.061 0.000 0.811 173 E CB -0.219 29.485 29.700 0.006 0.000 0.746 173 E HN 0.486 nan 8.360 nan 0.000 0.466 174 E N -0.265 120.036 120.200 0.168 0.000 2.153 174 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 174 E C 1.724 178.436 176.600 0.188 0.000 0.988 174 E CA 0.882 57.363 56.400 0.135 0.000 0.811 174 E CB -0.091 29.648 29.700 0.064 0.000 0.746 174 E HN 0.349 nan 8.360 nan 0.000 0.466 175 W N 0.746 122.128 121.300 0.138 0.000 2.409 175 W HA -0.013 4.646 4.660 -0.000 0.000 0.299 175 W C 2.040 178.702 176.519 0.239 0.000 1.203 175 W CA 0.471 57.983 57.345 0.278 0.000 1.298 175 W CB -0.378 29.335 29.460 0.421 0.000 1.127 175 W HN 0.007 nan 8.180 nan 0.000 0.528 176 I N -0.889 119.901 120.570 0.367 0.000 2.226 176 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 176 I C 2.394 178.600 176.117 0.148 0.000 1.100 176 I CA 1.902 63.310 61.300 0.180 0.000 1.374 176 I CB -0.749 37.284 38.000 0.056 0.000 1.057 176 I HN 0.028 nan 8.210 nan 0.000 0.413 177 H N 0.891 119.988 119.070 0.044 0.000 2.321 177 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 177 H C 2.237 177.658 175.328 0.154 0.000 1.087 177 H CA 1.906 58.030 56.048 0.125 0.000 1.319 177 H CB -0.402 29.413 29.762 0.088 0.000 1.379 177 H HN 0.239 nan 8.280 nan 0.000 0.501 178 G N -0.160 108.704 108.800 0.107 0.000 2.418 178 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.217 178 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.217 178 G C 1.883 176.895 174.900 0.187 0.000 1.158 178 G CA 0.818 45.882 45.100 -0.061 0.000 0.771 178 G HN 0.607 nan 8.290 nan 0.000 0.545 179 A N 1.103 124.169 122.820 0.411 0.000 1.930 179 A HA 0.315 4.635 4.320 -0.000 0.000 0.217 179 A C 2.788 180.507 177.584 0.224 0.000 1.175 179 A CA 2.113 54.392 52.037 0.402 0.000 0.627 179 A CB -0.690 18.499 19.000 0.315 0.000 0.815 179 A HN 0.754 nan 8.150 nan 0.000 0.443 180 A N -0.558 122.362 122.820 0.167 0.000 1.969 180 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 180 A C 2.194 179.803 177.584 0.042 0.000 1.169 180 A CA 1.610 53.732 52.037 0.140 0.000 0.635 180 A CB -0.820 18.344 19.000 0.273 0.000 0.810 180 A HN 0.350 nan 8.150 nan 0.000 0.445 181 V N -0.273 119.613 119.914 -0.047 0.000 2.287 181 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 181 V C 2.585 178.693 176.094 0.024 0.000 1.053 181 V CA 2.147 64.409 62.300 -0.063 0.000 1.027 181 V CB -0.775 30.982 31.823 -0.110 0.000 0.646 181 V HN 0.392 nan 8.190 nan 0.000 0.447 182 V N 0.238 120.205 119.914 0.089 0.000 2.358 182 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 182 V C 2.680 178.836 176.094 0.104 0.000 1.047 182 V CA 1.918 64.287 62.300 0.116 0.000 1.035 182 V CB -1.174 30.763 31.823 0.191 0.000 0.658 182 V HN 0.554 nan 8.190 nan 0.000 0.452 183 A N -0.293 122.596 122.820 0.114 0.000 1.933 183 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 183 A C 2.346 179.983 177.584 0.088 0.000 1.175 183 A CA 2.083 54.184 52.037 0.108 0.000 0.628 183 A CB -0.452 18.619 19.000 0.117 0.000 0.814 183 A HN 0.511 nan 8.150 nan 0.000 0.444 184 K N -0.523 119.913 120.400 0.059 0.000 2.217 184 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 184 K C 2.116 178.749 176.600 0.055 0.000 1.051 184 K CA 1.181 57.486 56.287 0.030 0.000 0.952 184 K CB -0.142 32.337 32.500 -0.035 0.000 0.736 184 K HN 0.629 nan 8.250 nan 0.000 0.453 185 Q N 0.320 120.151 119.800 0.051 0.000 2.124 185 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 185 Q C 0.796 176.838 176.000 0.070 0.000 0.977 185 Q CA 1.395 57.229 55.803 0.053 0.000 0.850 185 Q CB 0.140 28.905 28.738 0.046 0.000 0.901 185 Q HN 0.323 nan 8.270 nan 0.000 0.429 186 D N -0.716 119.731 120.400 0.079 0.000 2.349 186 D HA -0.079 4.561 4.640 -0.000 0.000 0.224 186 D C 1.034 177.372 176.300 0.064 0.000 1.029 186 D CA 0.159 54.198 54.000 0.066 0.000 0.879 186 D CB -0.074 40.767 40.800 0.067 0.000 0.906 186 D HN 0.274 nan 8.370 nan 0.000 0.528 187 Y N 2.315 122.582 120.300 -0.056 0.000 2.165 187 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 187 Y C 2.268 178.093 175.900 -0.126 0.000 1.155 187 Y CA 1.924 59.960 58.100 -0.106 0.000 1.164 187 Y CB -0.176 38.227 38.460 -0.096 0.000 0.978 187 Y HN -0.009 nan 8.280 nan 0.000 0.513 188 S N -1.124 114.559 115.700 -0.028 0.000 2.515 188 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 188 S C 2.070 176.581 174.600 -0.148 0.000 0.987 188 S CA 0.557 58.677 58.200 -0.134 0.000 0.936 188 S CB -0.811 62.378 63.200 -0.018 0.000 0.766 188 S HN 0.513 nan 8.310 nan 0.000 0.528 189 G N 0.751 109.490 108.800 -0.102 0.000 2.744 189 G HA2 0.259 4.219 3.960 -0.000 0.000 0.211 189 G HA3 0.259 4.219 3.960 -0.000 0.000 0.211 189 G C 1.088 175.930 174.900 -0.097 0.000 1.143 189 G CA 0.444 45.506 45.100 -0.064 0.000 0.788 189 G HN 0.596 nan 8.290 nan 0.000 0.534 190 I N -0.860 119.573 120.570 -0.228 0.000 3.673 190 I HA 0.172 4.342 4.170 -0.000 0.000 0.281 190 I C -0.085 175.809 176.117 -0.371 0.000 1.182 190 I CA 0.293 61.417 61.300 -0.294 0.000 1.391 190 I CB 0.988 38.691 38.000 -0.494 0.000 1.383 190 I HN -0.224 nan 8.210 nan 0.000 0.456 191 V N 4.535 124.057 119.914 -0.652 0.000 2.347 191 V HA 0.411 4.531 4.120 -0.000 0.000 0.280 191 V C -0.611 175.149 176.094 -0.556 0.000 1.021 191 V CA -0.397 61.467 62.300 -0.726 0.000 0.847 191 V CB 0.444 31.484 31.823 -1.306 0.000 0.990 191 V HN 0.482 nan 8.190 nan 0.000 0.444 192 N N 1.951 120.410 118.700 -0.401 0.000 3.277 192 N HA 0.250 4.990 4.740 -0.000 0.000 0.278 192 N C -0.235 175.097 175.510 -0.296 0.000 1.544 192 N CA -0.780 52.098 53.050 -0.288 0.000 0.869 192 N CB 1.571 39.918 38.487 -0.234 0.000 1.584 192 N HN 0.202 nan 8.380 nan 0.000 0.564 193 D N 0.284 120.541 120.400 -0.239 0.000 2.149 193 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 193 D C 1.174 177.223 176.300 -0.417 0.000 0.990 193 D CA 1.405 55.256 54.000 -0.249 0.000 0.839 193 D CB -0.247 40.446 40.800 -0.178 0.000 0.948 193 D HN 0.485 nan 8.370 nan 0.000 0.460 194 N N -0.203 118.166 118.700 -0.552 0.000 2.106 194 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 194 N C 1.939 176.689 175.510 -1.267 0.000 1.029 194 N CA 1.781 54.179 53.050 -1.086 0.000 0.848 194 N CB 0.037 37.827 38.487 -1.162 0.000 1.007 194 N HN 0.208 nan 8.380 nan 0.000 0.423 195 T N -0.604 113.515 114.554 -0.726 0.000 2.867 195 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 195 T C 1.581 175.909 174.700 -0.621 0.000 1.057 195 T CA 0.896 62.716 62.100 -0.467 0.000 1.136 195 T CB -0.130 68.562 68.868 -0.294 0.000 0.874 195 T HN 0.127 nan 8.240 nan 0.000 0.466 196 K N 1.103 121.140 120.400 -0.605 0.000 2.026 196 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 196 K C 2.263 178.656 176.600 -0.345 0.000 1.048 196 K CA 1.718 57.695 56.287 -0.518 0.000 0.929 196 K CB -0.376 31.926 32.500 -0.331 0.000 0.713 196 K HN 0.358 nan 8.250 nan 0.000 0.439 197 D N 0.020 120.203 120.400 -0.360 0.000 2.106 197 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 197 D C 1.632 177.850 176.300 -0.138 0.000 0.997 197 D CA 1.323 55.156 54.000 -0.278 0.000 0.834 197 D CB 0.060 40.617 40.800 -0.405 0.000 0.956 197 D HN 0.231 nan 8.370 nan 0.000 0.448 198 W N -0.013 121.234 121.300 -0.087 0.000 2.388 198 W HA -0.042 4.618 4.660 -0.000 0.000 0.294 198 W C 2.180 178.737 176.519 0.063 0.000 1.212 198 W CA -0.053 57.315 57.345 0.037 0.000 1.271 198 W CB -1.639 27.996 29.460 0.291 0.000 1.126 198 W HN 0.060 nan 8.180 nan 0.000 0.535 199 F N 0.985 120.882 119.950 -0.087 0.000 2.102 199 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 199 F C 2.178 177.889 175.800 -0.148 0.000 1.105 199 F CA 1.765 59.569 58.000 -0.327 0.000 1.239 199 F CB -0.753 37.703 39.000 -0.905 0.000 0.991 199 F HN -0.327 nan 8.300 nan 0.000 0.474 200 V N 0.643 120.434 119.914 -0.205 0.000 2.295 200 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 200 V C 2.235 178.210 176.094 -0.198 0.000 1.049 200 V CA 2.365 64.530 62.300 -0.225 0.000 1.024 200 V CB -0.688 31.065 31.823 -0.116 0.000 0.648 200 V HN 0.273 nan 8.190 nan 0.000 0.447 201 K N 0.356 120.659 120.400 -0.162 0.000 2.365 201 K HA 0.050 4.370 4.320 -0.000 0.000 0.199 201 K C 2.126 178.704 176.600 -0.037 0.000 1.045 201 K CA 0.997 57.177 56.287 -0.178 0.000 0.962 201 K CB -0.318 31.886 32.500 -0.494 0.000 0.759 201 K HN 0.468 nan 8.250 nan 0.000 0.469 202 A N 1.542 124.375 122.820 0.023 0.000 2.019 202 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 202 A C 2.339 179.927 177.584 0.006 0.000 1.164 202 A CA 1.611 53.715 52.037 0.113 0.000 0.644 202 A CB -0.550 18.582 19.000 0.221 0.000 0.805 202 A HN 0.316 nan 8.150 nan 0.000 0.449 203 A N -0.123 122.636 122.820 -0.101 0.000 1.908 203 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 203 A C 2.293 179.865 177.584 -0.019 0.000 1.181 203 A CA 2.362 54.350 52.037 -0.081 0.000 0.627 203 A CB -0.933 17.997 19.000 -0.116 0.000 0.818 203 A HN 1.200 nan 8.150 nan 0.000 0.445 204 V N -4.036 115.876 119.914 -0.002 0.000 2.949 204 V HA 0.264 4.383 4.120 -0.000 0.000 0.245 204 V C 1.012 177.138 176.094 0.053 0.000 1.086 204 V CA 1.079 63.391 62.300 0.021 0.000 1.097 204 V CB -0.278 31.554 31.823 0.015 0.000 0.762 204 V HN 0.381 nan 8.190 nan 0.000 0.470 205 S N 1.255 117.016 115.700 0.103 0.000 2.498 205 S HA 0.326 4.796 4.470 -0.000 0.000 0.317 205 S C 0.982 175.647 174.600 0.108 0.000 1.090 205 S CA -0.322 57.958 58.200 0.135 0.000 1.089 205 S CB 1.654 65.028 63.200 0.290 0.000 0.997 205 S HN 0.611 nan 8.310 nan 0.000 0.470 206 Q N 3.770 123.591 119.800 0.034 0.000 2.170 206 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 206 Q C 1.468 177.431 176.000 -0.062 0.000 0.976 206 Q CA 1.462 57.262 55.803 -0.004 0.000 0.858 206 Q CB -0.510 28.214 28.738 -0.023 0.000 0.907 206 Q HN 0.912 nan 8.270 nan 0.000 0.433 207 E N 0.415 120.541 120.200 -0.124 0.000 2.118 207 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 207 E C 1.294 177.666 176.600 -0.380 0.000 0.992 207 E CA 1.110 57.341 56.400 -0.282 0.000 0.804 207 E CB -0.139 29.331 29.700 -0.385 0.000 0.741 207 E HN 0.494 nan 8.360 nan 0.000 0.458 208 Y N 0.155 120.404 120.300 -0.085 0.000 2.395 208 Y HA 0.032 4.582 4.550 -0.000 0.000 0.293 208 Y C 2.385 178.314 175.900 0.048 0.000 1.123 208 Y CA 0.865 58.940 58.100 -0.042 0.000 1.227 208 Y CB -0.462 38.035 38.460 0.061 0.000 1.012 208 Y HN 0.163 nan 8.280 nan 0.000 0.552 209 A N 0.215 123.108 122.820 0.122 0.000 1.877 209 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 209 A C 1.899 179.247 177.584 -0.392 0.000 1.186 209 A CA 2.088 54.118 52.037 -0.011 0.000 0.620 209 A CB -0.661 18.344 19.000 0.007 0.000 0.822 209 A HN 0.327 nan 8.150 nan 0.000 0.443 210 D N -0.557 119.672 120.400 -0.285 0.000 2.144 210 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 210 D C 1.872 177.967 176.300 -0.343 0.000 0.978 210 D CA 1.379 55.180 54.000 -0.332 0.000 0.833 210 D CB -0.226 40.432 40.800 -0.236 0.000 0.961 210 D HN 0.492 nan 8.370 nan 0.000 0.470 211 K N 0.663 120.883 120.400 -0.301 0.000 2.026 211 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 211 K C 2.308 178.888 176.600 -0.033 0.000 1.048 211 K CA 1.335 57.422 56.287 -0.334 0.000 0.929 211 K CB -0.151 31.944 32.500 -0.675 0.000 0.713 211 K HN 0.343 nan 8.250 nan 0.000 0.439 212 W N 0.503 121.895 121.300 0.153 0.000 2.418 212 W HA -0.102 4.558 4.660 -0.000 0.000 0.292 212 W C 1.250 177.828 176.519 0.098 0.000 1.213 212 W CA 0.314 57.847 57.345 0.313 0.000 1.283 212 W CB -0.583 29.089 29.460 0.352 0.000 1.119 212 W HN -0.044 nan 8.180 nan 0.000 0.542 213 R N 1.156 121.147 120.500 -0.847 0.000 2.081 213 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 213 R C 2.797 178.891 176.300 -0.342 0.000 1.131 213 R CA 2.205 57.608 56.100 -1.161 0.000 0.960 213 R CB -0.764 28.556 30.300 -1.634 0.000 0.856 213 R HN 0.239 nan 8.270 nan 0.000 0.436 214 A N 0.811 123.524 122.820 -0.178 0.000 1.898 214 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 214 A C 2.015 179.653 177.584 0.091 0.000 1.181 214 A CA 1.491 53.520 52.037 -0.013 0.000 0.620 214 A CB -0.324 18.641 19.000 -0.058 0.000 0.819 214 A HN 0.238 nan 8.150 nan 0.000 0.442 215 E N 0.153 120.446 120.200 0.156 0.000 2.077 215 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 215 E C 1.769 178.506 176.600 0.229 0.000 0.989 215 E CA 1.855 58.403 56.400 0.247 0.000 0.800 215 E CB -0.338 29.635 29.700 0.454 0.000 0.746 215 E HN 0.562 nan 8.360 nan 0.000 0.452 216 V N -2.417 117.669 119.914 0.287 0.000 3.623 216 V HA 0.069 4.189 4.120 -0.000 0.000 0.271 216 V C 1.774 178.047 176.094 0.298 0.000 1.248 216 V CA 1.204 63.684 62.300 0.300 0.000 1.156 216 V CB -0.302 31.792 31.823 0.452 0.000 0.870 216 V HN 0.078 nan 8.190 nan 0.000 0.453 217 T N 1.741 116.455 114.554 0.266 0.000 2.674 217 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 217 T C 0.037 174.800 174.700 0.104 0.000 1.039 217 T CA 2.401 64.633 62.100 0.220 0.000 1.150 217 T CB -1.117 67.888 68.868 0.228 0.000 0.864 217 T HN 0.506 nan 8.240 nan 0.000 0.427 218 P HA -0.061 nan 4.420 nan 0.000 0.215 218 P C 1.605 178.929 177.300 0.040 0.000 1.157 218 P CA 0.995 64.132 63.100 0.063 0.000 0.868 218 P CB -0.081 31.660 31.700 0.070 0.000 0.788 219 M N -1.235 118.400 119.600 0.059 0.000 2.254 219 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 219 M C 1.664 177.997 176.300 0.055 0.000 1.066 219 M CA 1.843 57.175 55.300 0.052 0.000 1.123 219 M CB -1.482 31.147 32.600 0.049 0.000 1.388 219 M HN -0.209 nan 8.290 nan 0.000 0.425 220 T N -0.111 114.487 114.554 0.073 0.000 2.708 220 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 220 T C 1.738 176.303 174.700 -0.226 0.000 1.037 220 T CA 1.604 63.732 62.100 0.047 0.000 1.146 220 T CB -1.057 67.865 68.868 0.090 0.000 0.865 220 T HN 0.634 nan 8.240 nan 0.000 0.435 221 G N 1.631 110.205 108.800 -0.375 0.000 2.422 221 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 221 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 221 G C 1.604 176.408 174.900 -0.161 0.000 1.146 221 G CA 0.713 45.489 45.100 -0.540 0.000 0.769 221 G HN 0.325 nan 8.290 nan 0.000 0.547 222 K N 0.600 120.969 120.400 -0.051 0.000 2.025 222 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 222 K C 2.633 179.249 176.600 0.027 0.000 1.049 222 K CA 0.602 56.897 56.287 0.013 0.000 0.933 222 K CB -0.243 32.278 32.500 0.036 0.000 0.714 222 K HN 0.123 nan 8.250 nan 0.000 0.438 223 R N 0.579 121.108 120.500 0.048 0.000 2.096 223 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 223 R C 2.496 178.831 176.300 0.059 0.000 1.127 223 R CA 0.832 57.000 56.100 0.114 0.000 0.968 223 R CB -0.586 29.862 30.300 0.246 0.000 0.861 223 R HN 0.261 nan 8.270 nan 0.000 0.440 224 L N 0.149 121.342 121.223 -0.051 0.000 2.093 224 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 224 L C 2.586 179.456 176.870 0.000 0.000 1.085 224 L CA 1.113 55.890 54.840 -0.106 0.000 0.755 224 L CB -0.315 41.652 42.059 -0.153 0.000 0.904 224 L HN 0.154 nan 8.230 nan 0.000 0.435 225 M N -0.758 118.850 119.600 0.013 0.000 2.132 225 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 225 M C 1.734 177.979 176.300 -0.091 0.000 1.065 225 M CA 1.473 56.764 55.300 -0.014 0.000 1.122 225 M CB -0.415 32.192 32.600 0.011 0.000 1.365 225 M HN 0.149 nan 8.290 nan 0.000 0.411 226 D N 0.641 121.014 120.400 -0.043 0.000 2.144 226 D HA -0.075 4.565 4.640 -0.000 0.000 0.199 226 D C 1.991 178.229 176.300 -0.104 0.000 0.984 226 D CA 1.513 55.483 54.000 -0.050 0.000 0.834 226 D CB -0.124 40.708 40.800 0.054 0.000 0.955 226 D HN 0.319 nan 8.370 nan 0.000 0.465 227 A N 0.626 123.411 122.820 -0.057 0.000 1.933 227 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 227 A C 2.118 179.624 177.584 -0.130 0.000 1.175 227 A CA 1.387 53.387 52.037 -0.061 0.000 0.628 227 A CB -0.520 18.453 19.000 -0.045 0.000 0.814 227 A HN 0.225 nan 8.150 nan 0.000 0.444 228 Q N -0.654 119.045 119.800 -0.169 0.000 2.046 228 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 228 Q C 2.353 178.187 176.000 -0.276 0.000 0.975 228 Q CA 1.502 57.173 55.803 -0.220 0.000 0.836 228 Q CB -0.171 28.418 28.738 -0.248 0.000 0.896 228 Q HN 0.616 nan 8.270 nan 0.000 0.428 229 R N -0.111 120.141 120.500 -0.414 0.000 2.092 229 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 229 R C 2.366 178.335 176.300 -0.551 0.000 1.119 229 R CA 1.148 56.832 56.100 -0.693 0.000 0.970 229 R CB -0.500 29.015 30.300 -1.307 0.000 0.864 229 R HN 0.130 nan 8.270 nan 0.000 0.440 230 V N 0.734 120.442 119.914 -0.343 0.000 2.427 230 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 230 V C 1.775 177.935 176.094 0.110 0.000 1.051 230 V CA 2.121 64.368 62.300 -0.087 0.000 1.048 230 V CB -0.184 31.549 31.823 -0.149 0.000 0.666 230 V HN 0.366 nan 8.190 nan 0.000 0.456 231 T N 0.497 115.053 114.554 0.004 0.000 2.746 231 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 231 T C 1.984 176.768 174.700 0.141 0.000 1.039 231 T CA 1.552 63.694 62.100 0.070 0.000 1.142 231 T CB -0.483 68.384 68.868 -0.002 0.000 0.866 231 T HN 0.643 nan 8.240 nan 0.000 0.444 232 A N 1.406 124.248 122.820 0.038 0.000 1.902 232 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 232 A C 2.631 180.391 177.584 0.293 0.000 1.181 232 A CA 1.855 53.965 52.037 0.121 0.000 0.623 232 A CB -1.359 17.610 19.000 -0.053 0.000 0.818 232 A HN 0.510 nan 8.150 nan 0.000 0.443 233 G N -1.932 106.998 108.800 0.216 0.000 2.418 233 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 233 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 233 G C 1.558 176.643 174.900 0.309 0.000 1.158 233 G CA 1.271 46.682 45.100 0.519 0.000 0.771 233 G HN 0.567 nan 8.290 nan 0.000 0.545 234 Y N 1.061 121.339 120.300 -0.036 0.000 2.242 234 Y HA 0.039 4.589 4.550 -0.000 0.000 0.291 234 Y C 2.587 178.516 175.900 0.049 0.000 1.137 234 Y CA 1.036 58.933 58.100 -0.338 0.000 1.181 234 Y CB -0.045 38.354 38.460 -0.102 0.000 0.989 234 Y HN 0.173 nan 8.280 nan 0.000 0.527 235 I N -0.192 120.562 120.570 0.307 0.000 2.226 235 I HA -0.310 3.859 4.170 -0.000 0.000 0.245 235 I C 2.391 178.759 176.117 0.420 0.000 1.100 235 I CA 1.673 63.158 61.300 0.309 0.000 1.374 235 I CB -0.408 37.791 38.000 0.332 0.000 1.057 235 I HN 0.220 nan 8.210 nan 0.000 0.413 236 Q N 1.191 121.242 119.800 0.418 0.000 2.124 236 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 236 Q C 2.086 178.262 176.000 0.293 0.000 0.977 236 Q CA 1.684 57.720 55.803 0.389 0.000 0.850 236 Q CB -0.351 28.654 28.738 0.444 0.000 0.901 236 Q HN 0.442 nan 8.270 nan 0.000 0.429 237 L N -0.639 120.699 121.223 0.192 0.000 2.012 237 L HA -0.100 4.239 4.340 -0.000 0.000 0.210 237 L C 1.943 178.894 176.870 0.134 0.000 1.073 237 L CA 2.113 57.010 54.840 0.094 0.000 0.748 237 L CB -0.863 41.075 42.059 -0.203 0.000 0.891 237 L HN 0.525 nan 8.230 nan 0.000 0.431 238 W N -0.402 120.858 121.300 -0.067 0.000 2.335 238 W HA -0.265 4.395 4.660 -0.001 0.000 0.311 238 W C 2.250 178.607 176.519 -0.270 0.000 1.213 238 W CA 2.012 59.167 57.345 -0.317 0.000 1.274 238 W CB -0.515 28.535 29.460 -0.683 0.000 1.148 238 W HN 0.180 nan 8.180 nan 0.000 0.498 239 F N 0.982 120.945 119.950 0.022 0.000 2.171 239 F HA -0.207 4.320 4.527 0.000 0.000 0.300 239 F C 2.221 177.920 175.800 -0.168 0.000 1.090 239 F CA 2.009 59.916 58.000 -0.156 0.000 1.293 239 F CB -0.936 38.089 39.000 0.041 0.000 1.013 239 F HN -0.191 nan 8.300 nan 0.000 0.486 240 D N -0.764 119.689 120.400 0.089 0.000 2.178 240 D HA -0.121 4.518 4.640 -0.000 0.000 0.201 240 D C 2.253 178.480 176.300 -0.120 0.000 0.980 240 D CA 1.635 55.641 54.000 0.010 0.000 0.842 240 D CB -0.539 40.288 40.800 0.045 0.000 0.948 240 D HN 0.206 nan 8.370 nan 0.000 0.472 241 T N -0.742 113.648 114.554 -0.273 0.000 2.851 241 T HA -0.084 4.266 4.350 -0.000 0.000 0.262 241 T C 1.239 175.502 174.700 -0.728 0.000 1.043 241 T CA 0.848 62.624 62.100 -0.540 0.000 1.140 241 T CB -0.081 68.340 68.868 -0.745 0.000 0.872 241 T HN 0.193 nan 8.240 nan 0.000 0.446 242 Y N -0.008 120.016 120.300 -0.460 0.000 2.445 242 Y HA 0.439 4.989 4.550 0.000 0.000 0.247 242 Y C 2.277 178.063 175.900 -0.191 0.000 1.129 242 Y CA -0.830 57.004 58.100 -0.444 0.000 1.251 242 Y CB 0.018 37.931 38.460 -0.912 0.000 1.176 242 Y HN 0.207 nan 8.280 nan 0.000 0.522 243 G N -0.567 108.215 108.800 -0.030 0.000 2.956 243 G HA2 0.014 3.974 3.960 -0.000 0.000 0.207 243 G HA3 0.014 3.974 3.960 -0.000 0.000 0.207 243 G C 0.031 175.031 174.900 0.166 0.000 1.162 243 G CA 0.755 45.992 45.100 0.228 0.000 0.796 243 G HN 0.311 nan 8.290 nan 0.000 0.527 244 D N -1.371 119.073 120.400 0.074 0.000 3.327 244 D HA -0.079 4.560 4.640 -0.000 0.000 0.191 244 D C 0.583 176.887 176.300 0.006 0.000 0.892 244 D CA 0.480 54.504 54.000 0.040 0.000 0.892 244 D CB -0.954 39.877 40.800 0.052 0.000 1.126 244 D HN 0.718 nan 8.370 nan 0.000 0.428 245 R N 0.000 120.485 120.500 -0.025 0.000 2.786 245 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 245 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 245 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535