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 1oe8_1_A DATA FIRST_RESID 4 DATA SEQUENCE DHIKVIYFNG RGRAESIRMT LVAAGVNYED ERISFQDWPK IKPTIPGGRL DATA SEQUENCE PAVKITDNHG HVKWMVESLA IARYMAKKHH MMGGTEEEYY NVEKLIGQAE DATA SEQUENCE DLEHEYYKTL MKPEEEKQKI IKEILNGKVP VLLDIICESL KASTGKLAVG DATA SEQUENCE DKVTLADLVL IAVIDHVTDL DKEFLTGKYP EIHKHRENLL ASSPRLAKYL DATA SEQUENCE SDRA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.351 176.300 0.085 0.000 2.045 4 D CA 0.000 54.020 54.000 0.033 0.000 0.868 4 D CB 0.000 40.816 40.800 0.027 0.000 0.688 5 H N 2.046 121.101 119.070 -0.024 0.000 2.457 5 H HA 0.621 5.169 4.556 -0.014 0.000 0.335 5 H C -0.649 174.674 175.328 -0.008 0.000 1.115 5 H CA -0.475 55.564 56.048 -0.015 0.000 1.219 5 H CB 1.261 31.006 29.762 -0.028 0.000 1.471 5 H HN 0.315 nan 8.280 nan 0.000 0.491 6 I N 5.036 125.373 120.570 -0.388 0.000 2.389 6 I HA 0.206 4.368 4.170 -0.014 0.000 0.288 6 I C -0.319 175.658 176.117 -0.233 0.000 0.999 6 I CA -0.463 60.722 61.300 -0.192 0.000 1.129 6 I CB 1.622 39.582 38.000 -0.066 0.000 1.288 6 I HN 0.326 nan 8.210 nan 0.000 0.444 7 K N 5.905 126.235 120.400 -0.117 0.000 2.292 7 K HA 0.632 4.944 4.320 -0.014 0.000 0.257 7 K C -1.440 175.177 176.600 0.028 0.000 0.940 7 K CA -0.580 55.694 56.287 -0.021 0.000 0.811 7 K CB 1.982 34.491 32.500 0.014 0.000 1.120 7 K HN 0.343 nan 8.250 nan 0.000 0.428 8 V N 6.227 126.208 119.914 0.112 0.000 2.370 8 V HA 0.370 4.481 4.120 -0.014 0.000 0.279 8 V C -0.133 176.106 176.094 0.242 0.000 1.029 8 V CA -0.667 61.697 62.300 0.108 0.000 0.870 8 V CB 1.106 32.931 31.823 0.002 0.000 0.984 8 V HN 0.662 nan 8.190 nan 0.000 0.451 9 I N 7.330 128.017 120.570 0.195 0.000 2.330 9 I HA 0.598 4.759 4.170 -0.014 0.000 0.289 9 I C -0.492 175.686 176.117 0.102 0.000 1.001 9 I CA -0.467 60.920 61.300 0.145 0.000 1.193 9 I CB 0.867 38.944 38.000 0.127 0.000 1.345 9 I HN 0.784 nan 8.210 nan 0.000 0.461 10 Y N 3.190 123.398 120.300 -0.154 0.000 2.725 10 Y HA 0.544 5.086 4.550 -0.013 0.000 0.333 10 Y C -0.903 174.832 175.900 -0.275 0.000 1.242 10 Y CA -1.075 56.876 58.100 -0.249 0.000 1.059 10 Y CB 0.821 39.237 38.460 -0.073 0.000 1.306 10 Y HN 0.275 nan 8.280 nan 0.000 0.454 11 F N -0.318 119.573 119.950 -0.098 0.000 2.490 11 F HA 0.301 4.821 4.527 -0.013 0.000 0.280 11 F C 0.567 176.375 175.800 0.013 0.000 1.030 11 F CA -0.179 57.709 58.000 -0.186 0.000 1.367 11 F CB 0.388 39.266 39.000 -0.203 0.000 1.131 11 F HN 0.357 nan 8.300 nan 0.000 0.632 12 N N 0.616 119.585 118.700 0.449 0.000 2.456 12 N HA 0.169 4.900 4.740 -0.014 0.000 0.288 12 N C 1.027 176.792 175.510 0.424 0.000 1.059 12 N CA 0.320 53.574 53.050 0.340 0.000 0.946 12 N CB 1.694 40.327 38.487 0.243 0.000 1.150 12 N HN 0.193 nan 8.380 nan 0.000 0.479 13 G N 1.101 110.099 108.800 0.330 0.000 2.443 13 G HA2 -0.169 3.782 3.960 -0.014 0.000 0.219 13 G HA3 -0.169 3.782 3.960 -0.014 0.000 0.219 13 G C 0.767 175.741 174.900 0.123 0.000 1.131 13 G CA 0.623 45.871 45.100 0.246 0.000 0.775 13 G HN 0.434 nan 8.290 nan 0.000 0.547 14 R N 0.030 120.627 120.500 0.161 0.000 2.653 14 R HA 0.341 4.673 4.340 -0.014 0.000 0.269 14 R C 0.093 176.570 176.300 0.293 0.000 1.603 14 R CA 0.040 56.227 56.100 0.146 0.000 1.671 14 R CB 0.981 31.337 30.300 0.093 0.000 1.300 14 R HN 0.290 nan 8.270 nan 0.000 0.668 15 G N -0.272 108.665 108.800 0.229 0.000 3.234 15 G HA2 0.170 4.121 3.960 -0.014 0.000 0.159 15 G HA3 0.170 4.121 3.960 -0.014 0.000 0.159 15 G C 0.447 175.474 174.900 0.211 0.000 1.175 15 G CA -0.460 44.814 45.100 0.290 0.000 0.900 15 G HN 0.228 nan 8.290 nan 0.000 0.621 16 R N -0.184 120.425 120.500 0.182 0.000 2.237 16 R HA 0.044 4.375 4.340 -0.014 0.000 0.219 16 R C 2.393 178.727 176.300 0.057 0.000 1.080 16 R CA 1.030 57.210 56.100 0.134 0.000 0.995 16 R CB -0.150 30.215 30.300 0.108 0.000 0.875 16 R HN 0.365 nan 8.270 nan 0.000 0.462 17 A N 0.781 123.612 122.820 0.018 0.000 2.167 17 A HA -0.057 4.254 4.320 -0.014 0.000 0.214 17 A C 1.547 179.057 177.584 -0.124 0.000 1.151 17 A CA 0.652 52.644 52.037 -0.075 0.000 0.735 17 A CB -0.018 18.872 19.000 -0.184 0.000 0.802 17 A HN 0.102 nan 8.150 nan 0.000 0.467 18 E N 0.713 120.870 120.200 -0.072 0.000 2.110 18 E HA -0.165 4.177 4.350 -0.014 0.000 0.193 18 E C 2.413 178.951 176.600 -0.103 0.000 0.988 18 E CA 1.512 57.867 56.400 -0.076 0.000 0.804 18 E CB -0.409 29.267 29.700 -0.040 0.000 0.745 18 E HN 0.787 nan 8.360 nan 0.000 0.458 19 S N 0.429 116.083 115.700 -0.077 0.000 2.382 19 S HA -0.109 4.353 4.470 -0.014 0.000 0.228 19 S C 2.181 176.710 174.600 -0.117 0.000 1.027 19 S CA 0.795 58.948 58.200 -0.078 0.000 0.991 19 S CB -0.458 62.721 63.200 -0.033 0.000 0.823 19 S HN 0.170 nan 8.310 nan 0.000 0.469 20 I N 1.574 122.061 120.570 -0.139 0.000 2.193 20 I HA -0.104 4.058 4.170 -0.014 0.000 0.240 20 I C 3.116 179.030 176.117 -0.338 0.000 1.084 20 I CA 1.151 62.338 61.300 -0.188 0.000 1.365 20 I CB -0.273 37.620 38.000 -0.178 0.000 1.064 20 I HN 0.218 nan 8.210 nan 0.000 0.410 21 R N 0.412 120.672 120.500 -0.399 0.000 2.083 21 R HA -0.154 4.177 4.340 -0.014 0.000 0.237 21 R C 2.325 178.316 176.300 -0.514 0.000 1.137 21 R CA 1.547 57.302 56.100 -0.575 0.000 0.951 21 R CB -0.391 29.677 30.300 -0.386 0.000 0.851 21 R HN 0.339 nan 8.270 nan 0.000 0.434 22 M N -0.232 119.120 119.600 -0.414 0.000 2.213 22 M HA -0.118 4.353 4.480 -0.014 0.000 0.263 22 M C 2.047 178.193 176.300 -0.258 0.000 1.062 22 M CA 1.472 56.542 55.300 -0.383 0.000 1.105 22 M CB -0.269 32.200 32.600 -0.220 0.000 1.385 22 M HN 0.132 nan 8.290 nan 0.000 0.417 23 T N 1.201 115.632 114.554 -0.205 0.000 2.777 23 T HA -0.046 4.296 4.350 -0.014 0.000 0.266 23 T C 1.823 176.416 174.700 -0.178 0.000 1.040 23 T CA 1.081 63.093 62.100 -0.148 0.000 1.141 23 T CB -0.235 68.573 68.868 -0.101 0.000 0.868 23 T HN 0.323 nan 8.240 nan 0.000 0.444 24 L N 0.647 121.736 121.223 -0.224 0.000 2.093 24 L HA -0.052 4.279 4.340 -0.014 0.000 0.208 24 L C 2.637 179.424 176.870 -0.138 0.000 1.085 24 L CA 0.719 55.442 54.840 -0.194 0.000 0.755 24 L CB -0.643 41.287 42.059 -0.214 0.000 0.904 24 L HN 0.137 nan 8.230 nan 0.000 0.435 25 V N 0.226 120.045 119.914 -0.159 0.000 2.295 25 V HA -0.289 3.822 4.120 -0.014 0.000 0.246 25 V C 2.750 178.772 176.094 -0.121 0.000 1.049 25 V CA 1.892 64.111 62.300 -0.135 0.000 1.024 25 V CB -0.788 30.857 31.823 -0.297 0.000 0.648 25 V HN 0.483 nan 8.190 nan 0.000 0.447 26 A N -0.297 122.441 122.820 -0.137 0.000 1.972 26 A HA -0.021 4.290 4.320 -0.014 0.000 0.219 26 A C 2.256 179.780 177.584 -0.099 0.000 1.169 26 A CA 1.827 53.806 52.037 -0.095 0.000 0.635 26 A CB -0.529 18.421 19.000 -0.083 0.000 0.810 26 A HN 0.583 nan 8.150 nan 0.000 0.446 27 A N -1.812 120.910 122.820 -0.163 0.000 2.169 27 A HA 0.408 4.720 4.320 -0.014 0.000 0.212 27 A C 1.779 179.235 177.584 -0.213 0.000 1.153 27 A CA 1.191 53.077 52.037 -0.251 0.000 0.756 27 A CB -0.828 17.811 19.000 -0.601 0.000 0.813 27 A HN 1.877 nan 8.150 nan 0.000 0.471 28 G N -1.198 107.516 108.800 -0.142 0.000 2.160 28 G HA2 -0.156 3.795 3.960 -0.014 0.000 0.244 28 G HA3 -0.156 3.795 3.960 -0.014 0.000 0.244 28 G C -0.020 174.820 174.900 -0.100 0.000 1.022 28 G CA 0.227 45.271 45.100 -0.094 0.000 0.741 28 G HN 0.801 nan 8.290 nan 0.000 0.508 29 V N 1.307 121.149 119.914 -0.120 0.000 2.398 29 V HA 0.400 4.512 4.120 -0.014 0.000 0.286 29 V C 0.393 176.501 176.094 0.023 0.000 1.026 29 V CA -1.246 61.008 62.300 -0.077 0.000 0.868 29 V CB 1.480 33.221 31.823 -0.137 0.000 0.982 29 V HN 0.371 nan 8.190 nan 0.000 0.443 30 N N 3.887 122.590 118.700 0.004 0.000 2.483 30 N HA 0.547 5.279 4.740 -0.014 0.000 0.269 30 N C -0.762 174.761 175.510 0.022 0.000 1.209 30 N CA -0.031 52.998 53.050 -0.036 0.000 0.969 30 N CB 1.510 39.957 38.487 -0.067 0.000 1.173 30 N HN 0.748 nan 8.380 nan 0.000 0.475 31 Y N -2.615 117.620 120.300 -0.109 0.000 2.750 31 Y HA 0.449 4.989 4.550 -0.016 0.000 0.335 31 Y C -0.968 174.862 175.900 -0.117 0.000 1.252 31 Y CA -1.235 56.764 58.100 -0.168 0.000 1.064 31 Y CB 1.053 39.434 38.460 -0.132 0.000 1.321 31 Y HN 0.411 nan 8.280 nan 0.000 0.451 32 E N 1.125 121.310 120.200 -0.026 0.000 2.199 32 E HA 0.310 4.652 4.350 -0.014 0.000 0.269 32 E C -1.660 175.073 176.600 0.221 0.000 0.899 32 E CA -0.840 55.572 56.400 0.021 0.000 0.772 32 E CB 1.337 31.076 29.700 0.065 0.000 1.155 32 E HN 0.621 nan 8.360 nan 0.000 0.408 33 D N 3.228 123.766 120.400 0.230 0.000 2.249 33 D HA 0.151 4.783 4.640 -0.014 0.000 0.246 33 D C -0.890 175.581 176.300 0.285 0.000 1.114 33 D CA 0.088 54.309 54.000 0.369 0.000 0.854 33 D CB 1.438 42.472 40.800 0.391 0.000 1.132 33 D HN 0.449 nan 8.370 nan 0.000 0.461 34 E N 2.484 122.845 120.200 0.268 0.000 2.267 34 E HA 0.215 4.557 4.350 -0.014 0.000 0.248 34 E C -0.837 175.649 176.600 -0.191 0.000 0.899 34 E CA -0.785 55.657 56.400 0.069 0.000 0.764 34 E CB 0.944 30.687 29.700 0.071 0.000 1.227 34 E HN 0.200 nan 8.360 nan 0.000 0.421 35 R N 5.157 125.468 120.500 -0.316 0.000 2.312 35 R HA 0.318 4.650 4.340 -0.014 0.000 0.311 35 R C -0.513 175.608 176.300 -0.299 0.000 1.004 35 R CA -0.600 55.096 56.100 -0.674 0.000 0.902 35 R CB 0.634 30.622 30.300 -0.520 0.000 1.073 35 R HN 0.472 nan 8.270 nan 0.000 0.457 36 I N 4.019 124.405 120.570 -0.308 0.000 2.331 36 I HA 0.131 4.293 4.170 -0.014 0.000 0.292 36 I C 0.613 176.765 176.117 0.058 0.000 0.998 36 I CA -0.238 61.015 61.300 -0.078 0.000 1.267 36 I CB 1.119 39.049 38.000 -0.115 0.000 1.386 36 I HN 0.699 nan 8.210 nan 0.000 0.476 37 S N 4.268 120.024 115.700 0.093 0.000 2.632 37 S HA 0.493 4.955 4.470 -0.014 0.000 0.267 37 S C 1.529 176.233 174.600 0.174 0.000 1.276 37 S CA -0.271 57.995 58.200 0.108 0.000 0.998 37 S CB 0.571 63.816 63.200 0.076 0.000 0.953 37 S HN 0.567 nan 8.310 nan 0.000 0.547 38 F N 1.210 121.224 119.950 0.107 0.000 2.161 38 F HA -0.088 4.430 4.527 -0.014 0.000 0.300 38 F C 2.749 178.637 175.800 0.147 0.000 1.089 38 F CA 1.612 59.669 58.000 0.094 0.000 1.282 38 F CB -1.504 37.500 39.000 0.006 0.000 1.010 38 F HN 0.894 nan 8.300 nan 0.000 0.485 39 Q N -0.489 119.378 119.800 0.112 0.000 2.297 39 Q HA -0.165 4.167 4.340 -0.014 0.000 0.204 39 Q C 0.477 176.551 176.000 0.122 0.000 0.962 39 Q CA 1.676 57.538 55.803 0.099 0.000 0.879 39 Q CB -0.679 28.098 28.738 0.065 0.000 0.947 39 Q HN 0.604 nan 8.270 nan 0.000 0.462 40 D N -0.329 120.170 120.400 0.166 0.000 2.360 40 D HA -0.002 4.629 4.640 -0.014 0.000 0.210 40 D C 1.187 177.643 176.300 0.259 0.000 1.047 40 D CA -0.107 53.991 54.000 0.165 0.000 0.854 40 D CB -0.345 40.540 40.800 0.142 0.000 0.936 40 D HN 0.355 nan 8.370 nan 0.000 0.514 41 W N 1.898 123.256 121.300 0.098 0.000 2.358 41 W HA -0.107 4.544 4.660 -0.015 0.000 0.303 41 W C -1.272 175.297 176.519 0.083 0.000 1.208 41 W CA 0.739 58.167 57.345 0.139 0.000 1.274 41 W CB -0.683 28.927 29.460 0.250 0.000 1.138 41 W HN 0.029 nan 8.180 nan 0.000 0.515 42 P HA -0.249 nan 4.420 nan 0.000 0.216 42 P C 1.323 178.489 177.300 -0.223 0.000 1.153 42 P CA 3.090 66.066 63.100 -0.207 0.000 0.858 42 P CB -0.359 31.301 31.700 -0.067 0.000 0.789 43 K N -1.125 119.205 120.400 -0.117 0.000 2.167 43 K HA -0.005 4.306 4.320 -0.014 0.000 0.203 43 K C 1.708 178.248 176.600 -0.100 0.000 1.052 43 K CA 1.212 57.446 56.287 -0.088 0.000 0.956 43 K CB -0.479 32.010 32.500 -0.019 0.000 0.735 43 K HN -0.017 nan 8.250 nan 0.000 0.451 44 I N 1.823 122.337 120.570 -0.093 0.000 2.703 44 I HA -0.043 4.119 4.170 -0.014 0.000 0.259 44 I C 2.341 178.299 176.117 -0.266 0.000 1.151 44 I CA 0.798 62.073 61.300 -0.042 0.000 1.470 44 I CB -0.830 37.282 38.000 0.186 0.000 1.112 44 I HN 0.315 nan 8.210 nan 0.000 0.437 45 K N 1.909 121.829 120.400 -0.800 0.000 2.034 45 K HA -0.193 4.118 4.320 -0.014 0.000 0.214 45 K C -0.694 175.618 176.600 -0.480 0.000 1.051 45 K CA 2.188 57.809 56.287 -1.110 0.000 0.931 45 K CB -0.917 30.627 32.500 -1.593 0.000 0.715 45 K HN 0.156 nan 8.250 nan 0.000 0.446 46 P HA -0.107 nan 4.420 nan 0.000 0.225 46 P C 0.814 178.007 177.300 -0.178 0.000 1.148 46 P CA 1.518 64.490 63.100 -0.213 0.000 0.779 46 P CB -0.135 31.465 31.700 -0.167 0.000 0.780 47 T N -4.566 109.892 114.554 -0.160 0.000 3.100 47 T HA 0.099 4.441 4.350 -0.014 0.000 0.253 47 T C 0.797 175.336 174.700 -0.268 0.000 1.118 47 T CA 0.123 62.148 62.100 -0.125 0.000 1.058 47 T CB -0.362 68.509 68.868 0.006 0.000 0.953 47 T HN -0.158 nan 8.240 nan 0.000 0.515 48 I N 3.011 123.415 120.570 -0.278 0.000 2.331 48 I HA 0.405 4.567 4.170 -0.014 0.000 0.292 48 I C -2.598 173.235 176.117 -0.473 0.000 0.998 48 I CA -3.404 57.615 61.300 -0.468 0.000 1.267 48 I CB 0.926 38.879 38.000 -0.079 0.000 1.386 48 I HN -0.054 nan 8.210 nan 0.000 0.476 49 P HA 0.140 nan 4.420 nan 0.000 0.260 49 P C 0.924 178.102 177.300 -0.203 0.000 1.185 49 P CA 0.756 63.609 63.100 -0.412 0.000 0.763 49 P CB 0.484 31.916 31.700 -0.448 0.000 0.776 50 G N 3.246 111.971 108.800 -0.126 0.000 2.241 50 G HA2 -0.192 3.760 3.960 -0.014 0.000 0.244 50 G HA3 -0.192 3.760 3.960 -0.014 0.000 0.244 50 G C 0.911 175.807 174.900 -0.007 0.000 0.998 50 G CA 0.292 45.362 45.100 -0.051 0.000 0.621 50 G HN 1.016 nan 8.290 nan 0.000 0.519 51 G N -0.522 108.271 108.800 -0.012 0.000 2.203 51 G HA2 -0.231 3.720 3.960 -0.014 0.000 0.263 51 G HA3 -0.231 3.720 3.960 -0.014 0.000 0.263 51 G C 0.213 175.295 174.900 0.303 0.000 1.012 51 G CA 1.551 46.691 45.100 0.066 0.000 0.749 51 G HN 1.127 nan 8.290 nan 0.000 0.512 52 R N -1.340 119.311 120.500 0.252 0.000 2.771 52 R HA 0.732 5.064 4.340 -0.014 0.000 0.274 52 R C -0.171 176.206 176.300 0.128 0.000 0.987 52 R CA -0.951 55.310 56.100 0.268 0.000 0.908 52 R CB 1.550 31.940 30.300 0.149 0.000 1.213 52 R HN 0.140 nan 8.270 nan 0.000 0.468 53 L N 2.219 123.427 121.223 -0.025 0.000 2.332 53 L HA 0.624 4.955 4.340 -0.014 0.000 0.269 53 L C -2.003 174.849 176.870 -0.030 0.000 1.016 53 L CA -2.132 52.613 54.840 -0.158 0.000 0.809 53 L CB 1.679 43.340 42.059 -0.664 0.000 1.280 53 L HN 0.359 nan 8.230 nan 0.000 0.447 54 P HA 0.443 nan 4.420 nan 0.000 0.278 54 P C -1.498 175.834 177.300 0.054 0.000 1.266 54 P CA -0.422 62.681 63.100 0.005 0.000 0.807 54 P CB 1.546 33.276 31.700 0.049 0.000 1.094 55 A N 0.361 123.241 122.820 0.101 0.000 2.539 55 A HA 0.643 4.955 4.320 -0.014 0.000 0.296 55 A C -1.354 176.343 177.584 0.188 0.000 1.073 55 A CA -0.627 51.525 52.037 0.191 0.000 0.700 55 A CB 1.489 20.692 19.000 0.340 0.000 1.296 55 A HN 0.278 nan 8.150 nan 0.000 0.405 56 V N 1.642 121.662 119.914 0.176 0.000 2.604 56 V HA 0.502 4.614 4.120 -0.014 0.000 0.305 56 V C -0.138 175.937 176.094 -0.031 0.000 1.043 56 V CA -0.637 61.697 62.300 0.056 0.000 0.888 56 V CB 1.896 33.731 31.823 0.020 0.000 0.995 56 V HN 0.855 nan 8.190 nan 0.000 0.429 57 K N 5.326 125.592 120.400 -0.223 0.000 2.339 57 K HA 0.639 4.950 4.320 -0.014 0.000 0.264 57 K C -1.357 175.056 176.600 -0.312 0.000 0.986 57 K CA -0.502 55.444 56.287 -0.569 0.000 0.866 57 K CB 1.079 33.081 32.500 -0.831 0.000 1.103 57 K HN 0.623 nan 8.250 nan 0.000 0.441 58 I N 3.453 123.865 120.570 -0.263 0.000 2.355 58 I HA 0.179 4.340 4.170 -0.014 0.000 0.288 58 I C -0.374 175.685 176.117 -0.097 0.000 0.999 58 I CA -0.633 60.596 61.300 -0.119 0.000 1.163 58 I CB 2.105 40.074 38.000 -0.051 0.000 1.316 58 I HN 0.468 nan 8.210 nan 0.000 0.454 59 T N 4.771 119.305 114.554 -0.032 0.000 2.772 59 T HA 0.249 4.590 4.350 -0.014 0.000 0.288 59 T C -0.302 174.401 174.700 0.005 0.000 0.994 59 T CA -0.696 61.393 62.100 -0.017 0.000 0.951 59 T CB 0.816 69.678 68.868 -0.010 0.000 0.933 59 T HN 0.621 nan 8.240 nan 0.000 0.447 60 D N 1.749 122.143 120.400 -0.011 0.000 2.433 60 D HA 0.038 4.670 4.640 -0.014 0.000 0.255 60 D C 1.126 177.368 176.300 -0.097 0.000 1.226 60 D CA -0.871 53.100 54.000 -0.048 0.000 1.015 60 D CB 0.277 41.045 40.800 -0.054 0.000 1.091 60 D HN 0.594 nan 8.370 nan 0.000 0.527 61 N N -1.421 117.189 118.700 -0.149 0.000 2.609 61 N HA -0.176 4.555 4.740 -0.014 0.000 0.190 61 N C 0.519 175.953 175.510 -0.126 0.000 1.157 61 N CA 0.348 53.312 53.050 -0.142 0.000 0.918 61 N CB -0.429 37.974 38.487 -0.139 0.000 0.978 61 N HN 0.461 nan 8.380 nan 0.000 0.448 62 H N -1.105 117.850 119.070 -0.193 0.000 2.586 62 H HA 0.233 4.782 4.556 -0.011 0.000 0.273 62 H C 1.047 176.116 175.328 -0.432 0.000 0.997 62 H CA -0.128 55.716 56.048 -0.340 0.000 1.177 62 H CB 0.782 30.223 29.762 -0.535 0.000 1.471 62 H HN 0.424 nan 8.280 nan 0.000 0.538 63 G N 1.287 109.987 108.800 -0.167 0.000 2.147 63 G HA2 -0.302 3.649 3.960 -0.014 0.000 0.244 63 G HA3 -0.302 3.649 3.960 -0.014 0.000 0.244 63 G C -0.411 174.464 174.900 -0.040 0.000 1.005 63 G CA -0.089 44.953 45.100 -0.097 0.000 0.713 63 G HN 0.583 nan 8.290 nan 0.000 0.515 64 H N -0.909 118.193 119.070 0.053 0.000 2.610 64 H HA 0.471 5.017 4.556 -0.016 0.000 0.336 64 H C 0.237 175.568 175.328 0.004 0.000 1.087 64 H CA -0.578 55.497 56.048 0.044 0.000 1.405 64 H CB 1.568 31.367 29.762 0.062 0.000 1.460 64 H HN 0.126 nan 8.280 nan 0.000 0.538 65 V N 4.091 124.082 119.914 0.128 0.000 2.483 65 V HA 0.253 4.364 4.120 -0.014 0.000 0.295 65 V C -0.064 176.031 176.094 0.002 0.000 1.035 65 V CA -0.691 61.598 62.300 -0.018 0.000 0.896 65 V CB 1.573 33.368 31.823 -0.048 0.000 0.986 65 V HN 0.724 nan 8.190 nan 0.000 0.447 66 K N 3.228 123.579 120.400 -0.081 0.000 2.345 66 K HA 0.479 4.791 4.320 -0.014 0.000 0.255 66 K C -1.660 174.906 176.600 -0.057 0.000 0.934 66 K CA -0.429 55.860 56.287 0.002 0.000 0.801 66 K CB 2.027 34.532 32.500 0.008 0.000 1.137 66 K HN 0.581 nan 8.250 nan 0.000 0.424 67 W N 3.485 124.787 121.300 0.003 0.000 2.570 67 W HA 0.508 5.160 4.660 -0.013 0.000 0.337 67 W C -0.233 176.270 176.519 -0.026 0.000 1.067 67 W CA -0.630 56.715 57.345 0.000 0.000 1.229 67 W CB 1.313 30.778 29.460 0.008 0.000 1.355 67 W HN 0.205 nan 8.180 nan 0.000 0.555 68 M N 3.739 123.494 119.600 0.258 0.000 2.393 68 M HA 0.632 5.104 4.480 -0.014 0.000 0.299 68 M C -0.550 175.841 176.300 0.151 0.000 1.103 68 M CA -1.133 54.238 55.300 0.118 0.000 0.910 68 M CB 1.727 34.335 32.600 0.014 0.000 1.659 68 M HN 0.242 nan 8.290 nan 0.000 0.445 69 V N -0.979 118.990 119.914 0.090 0.000 3.158 69 V HA 0.898 5.010 4.120 -0.014 0.000 0.311 69 V C -0.858 175.267 176.094 0.051 0.000 1.181 69 V CA -0.888 61.460 62.300 0.080 0.000 1.054 69 V CB 1.858 33.718 31.823 0.061 0.000 1.085 69 V HN 0.952 nan 8.190 nan 0.000 0.446 70 E N 0.664 120.896 120.200 0.053 0.000 7.104 70 E HA -0.124 4.217 4.350 -0.014 0.000 0.195 70 E C 0.736 177.367 176.600 0.052 0.000 1.022 70 E CA 0.812 57.242 56.400 0.050 0.000 1.596 70 E CB -1.181 28.545 29.700 0.043 0.000 0.920 70 E HN 1.764 nan 8.360 nan 0.000 0.283 71 S N 4.006 119.739 115.700 0.055 0.000 2.359 71 S HA -0.229 4.233 4.470 -0.014 0.000 0.223 71 S C 1.832 176.460 174.600 0.047 0.000 1.039 71 S CA 1.522 59.751 58.200 0.048 0.000 1.042 71 S CB -0.278 62.954 63.200 0.053 0.000 0.915 71 S HN 0.556 nan 8.310 nan 0.000 0.439 72 L N 1.042 122.300 121.223 0.059 0.000 2.492 72 L HA 0.209 4.541 4.340 -0.014 0.000 0.223 72 L C 2.903 179.809 176.870 0.061 0.000 1.132 72 L CA 0.541 55.414 54.840 0.055 0.000 0.850 72 L CB -0.614 41.481 42.059 0.061 0.000 0.966 72 L HN 0.488 nan 8.230 nan 0.000 0.454 73 A N 0.536 123.393 122.820 0.062 0.000 1.929 73 A HA -0.109 4.203 4.320 -0.014 0.000 0.216 73 A C 2.154 179.789 177.584 0.085 0.000 1.176 73 A CA 1.118 53.195 52.037 0.068 0.000 0.628 73 A CB -0.325 18.704 19.000 0.047 0.000 0.816 73 A HN 0.316 nan 8.150 nan 0.000 0.444 74 I N -0.290 120.322 120.570 0.071 0.000 2.202 74 I HA -0.227 3.934 4.170 -0.014 0.000 0.242 74 I C 2.991 179.179 176.117 0.119 0.000 1.091 74 I CA 1.000 62.354 61.300 0.091 0.000 1.368 74 I CB -0.401 37.629 38.000 0.051 0.000 1.058 74 I HN 0.333 nan 8.210 nan 0.000 0.410 75 A N 0.896 123.752 122.820 0.061 0.000 1.883 75 A HA -0.220 4.092 4.320 -0.014 0.000 0.217 75 A C 2.400 180.019 177.584 0.059 0.000 1.186 75 A CA 1.611 53.669 52.037 0.036 0.000 0.624 75 A CB -0.636 18.367 19.000 0.005 0.000 0.822 75 A HN 0.307 nan 8.150 nan 0.000 0.444 76 R N -2.396 118.153 120.500 0.081 0.000 2.148 76 R HA -0.125 4.207 4.340 -0.014 0.000 0.227 76 R C 2.074 178.438 176.300 0.107 0.000 1.103 76 R CA 1.501 57.656 56.100 0.090 0.000 0.983 76 R CB -0.397 29.970 30.300 0.111 0.000 0.874 76 R HN 0.782 nan 8.270 nan 0.000 0.451 77 Y N 0.495 120.800 120.300 0.009 0.000 2.200 77 Y HA -0.193 4.364 4.550 0.012 0.000 0.290 77 Y C 2.144 178.032 175.900 -0.020 0.000 1.137 77 Y CA 1.308 59.403 58.100 -0.007 0.000 1.163 77 Y CB 0.130 38.589 38.460 -0.003 0.000 0.988 77 Y HN -0.096 nan 8.280 nan 0.000 0.518 78 M N 0.127 119.720 119.600 -0.011 0.000 2.132 78 M HA -0.093 4.379 4.480 -0.014 0.000 0.263 78 M C 2.476 178.748 176.300 -0.047 0.000 1.065 78 M CA 1.489 56.746 55.300 -0.073 0.000 1.122 78 M CB -1.702 30.928 32.600 0.051 0.000 1.365 78 M HN 0.476 nan 8.290 nan 0.000 0.411 79 A N 0.268 123.073 122.820 -0.026 0.000 1.898 79 A HA -0.190 4.122 4.320 -0.014 0.000 0.216 79 A C 2.274 179.806 177.584 -0.087 0.000 1.181 79 A CA 1.993 54.019 52.037 -0.018 0.000 0.620 79 A CB -0.525 18.478 19.000 0.005 0.000 0.819 79 A HN 0.351 nan 8.150 nan 0.000 0.442 80 K N 0.510 120.834 120.400 -0.127 0.000 2.032 80 K HA -0.114 4.197 4.320 -0.014 0.000 0.209 80 K C 1.867 178.246 176.600 -0.368 0.000 1.048 80 K CA 1.996 58.175 56.287 -0.180 0.000 0.927 80 K CB -0.323 32.095 32.500 -0.137 0.000 0.712 80 K HN 0.458 nan 8.250 nan 0.000 0.441 81 K N -0.615 119.490 120.400 -0.491 0.000 2.103 81 K HA -0.129 4.183 4.320 -0.014 0.000 0.207 81 K C 0.858 176.905 176.600 -0.921 0.000 1.048 81 K CA 1.255 57.113 56.287 -0.715 0.000 0.930 81 K CB -0.155 31.841 32.500 -0.840 0.000 0.716 81 K HN 0.403 nan 8.250 nan 0.000 0.444 82 H N -0.202 118.634 119.070 -0.390 0.000 2.503 82 H HA 0.107 4.684 4.556 0.035 0.000 0.296 82 H C -0.709 174.490 175.328 -0.215 0.000 1.097 82 H CA -0.114 55.751 56.048 -0.305 0.000 1.055 82 H CB -0.173 29.504 29.762 -0.142 0.000 1.580 82 H HN 0.327 nan 8.280 nan 0.000 0.546 83 H N -0.030 119.036 119.070 -0.006 0.000 2.692 83 H HA -0.162 4.344 4.556 -0.082 0.000 0.316 83 H C 0.629 175.970 175.328 0.022 0.000 1.176 83 H CA 0.661 56.710 56.048 0.001 0.000 1.142 83 H CB -1.392 28.372 29.762 0.003 0.000 1.475 83 H HN 0.430 nan 8.280 nan 0.000 0.423 84 M N 0.050 119.687 119.600 0.061 0.000 2.705 84 M HA 0.190 4.661 4.480 -0.014 0.000 0.387 84 M C 0.339 176.673 176.300 0.056 0.000 1.204 84 M CA 0.037 55.372 55.300 0.058 0.000 0.905 84 M CB 0.607 33.229 32.600 0.037 0.000 1.394 84 M HN 0.197 nan 8.290 nan 0.000 0.515 85 M N 0.510 120.154 119.600 0.074 0.000 2.596 85 M HA 0.407 4.878 4.480 -0.014 0.000 0.364 85 M C 0.415 176.820 176.300 0.175 0.000 1.158 85 M CA -0.041 55.336 55.300 0.128 0.000 0.940 85 M CB 0.153 32.846 32.600 0.154 0.000 1.388 85 M HN 0.345 nan 8.290 nan 0.000 0.522 86 G N -0.465 108.409 108.800 0.123 0.000 2.663 86 G HA2 -0.003 3.949 3.960 -0.014 0.000 0.686 86 G HA3 -0.003 3.949 3.960 -0.014 0.000 0.686 86 G C 0.351 175.313 174.900 0.102 0.000 1.246 86 G CA -0.491 44.680 45.100 0.119 0.000 0.795 86 G HN 0.405 nan 8.290 nan 0.000 0.627 87 G N -0.976 107.873 108.800 0.081 0.000 2.921 87 G HA2 0.574 4.525 3.960 -0.014 0.000 0.213 87 G HA3 0.574 4.525 3.960 -0.014 0.000 0.213 87 G C 0.836 175.767 174.900 0.052 0.000 1.143 87 G CA 1.885 47.021 45.100 0.059 0.000 0.764 87 G HN 1.874 nan 8.290 nan 0.000 0.542 88 T N -3.289 111.308 114.554 0.071 0.000 2.864 88 T HA 0.459 4.800 4.350 -0.014 0.000 0.289 88 T C 0.568 175.334 174.700 0.109 0.000 1.082 88 T CA -0.514 61.626 62.100 0.067 0.000 1.009 88 T CB 2.362 71.268 68.868 0.063 0.000 1.234 88 T HN -0.014 nan 8.240 nan 0.000 0.526 89 E N 0.206 120.465 120.200 0.098 0.000 2.153 89 E HA -0.136 4.206 4.350 -0.014 0.000 0.194 89 E C 1.709 178.450 176.600 0.235 0.000 0.988 89 E CA 1.245 57.744 56.400 0.165 0.000 0.811 89 E CB -0.052 29.710 29.700 0.104 0.000 0.746 89 E HN 0.682 nan 8.360 nan 0.000 0.466 90 E N 1.091 121.393 120.200 0.170 0.000 2.051 90 E HA -0.176 4.165 4.350 -0.014 0.000 0.192 90 E C 1.839 178.562 176.600 0.206 0.000 0.991 90 E CA 1.091 57.605 56.400 0.190 0.000 0.799 90 E CB -0.067 29.705 29.700 0.121 0.000 0.748 90 E HN 0.282 nan 8.360 nan 0.000 0.449 91 E N -0.388 119.903 120.200 0.152 0.000 2.077 91 E HA -0.213 4.128 4.350 -0.014 0.000 0.193 91 E C 1.929 178.607 176.600 0.130 0.000 0.989 91 E CA 0.978 57.445 56.400 0.113 0.000 0.800 91 E CB -0.273 29.483 29.700 0.094 0.000 0.746 91 E HN 0.298 nan 8.360 nan 0.000 0.452 92 Y N 0.818 121.151 120.300 0.055 0.000 2.151 92 Y HA -0.355 4.190 4.550 -0.009 0.000 0.284 92 Y C 2.133 178.066 175.900 0.055 0.000 1.166 92 Y CA 1.977 60.105 58.100 0.047 0.000 1.163 92 Y CB -0.652 37.844 38.460 0.059 0.000 0.974 92 Y HN 0.163 nan 8.280 nan 0.000 0.511 93 Y N 0.696 120.953 120.300 -0.071 0.000 2.181 93 Y HA -0.261 4.280 4.550 -0.016 0.000 0.288 93 Y C 2.229 178.040 175.900 -0.148 0.000 1.146 93 Y CA 2.056 60.055 58.100 -0.168 0.000 1.164 93 Y CB -0.642 37.798 38.460 -0.033 0.000 0.982 93 Y HN 0.101 nan 8.280 nan 0.000 0.515 94 N N 0.167 118.611 118.700 -0.427 0.000 2.244 94 N HA -0.150 4.581 4.740 -0.014 0.000 0.183 94 N C 1.907 177.205 175.510 -0.355 0.000 1.016 94 N CA 1.425 54.187 53.050 -0.481 0.000 0.866 94 N CB -0.306 38.086 38.487 -0.157 0.000 0.980 94 N HN 0.334 nan 8.380 nan 0.000 0.430 95 V N 1.997 121.765 119.914 -0.243 0.000 2.295 95 V HA -0.158 3.954 4.120 -0.014 0.000 0.246 95 V C 2.173 178.115 176.094 -0.252 0.000 1.049 95 V CA 1.465 63.657 62.300 -0.180 0.000 1.024 95 V CB -0.291 31.474 31.823 -0.096 0.000 0.648 95 V HN 0.243 nan 8.190 nan 0.000 0.447 96 E N -0.074 119.905 120.200 -0.367 0.000 2.204 96 E HA -0.226 4.116 4.350 -0.014 0.000 0.194 96 E C 2.164 178.589 176.600 -0.291 0.000 0.989 96 E CA 0.984 57.186 56.400 -0.330 0.000 0.824 96 E CB -0.170 29.281 29.700 -0.414 0.000 0.756 96 E HN 0.597 nan 8.360 nan 0.000 0.477 97 K N 0.881 121.025 120.400 -0.426 0.000 2.057 97 K HA -0.084 4.227 4.320 -0.014 0.000 0.206 97 K C 2.249 178.712 176.600 -0.228 0.000 1.050 97 K CA 0.741 56.804 56.287 -0.372 0.000 0.935 97 K CB -0.088 32.049 32.500 -0.606 0.000 0.715 97 K HN 0.079 nan 8.250 nan 0.000 0.439 98 L N 0.897 121.985 121.223 -0.226 0.000 2.179 98 L HA -0.038 4.294 4.340 -0.014 0.000 0.208 98 L C 2.155 178.944 176.870 -0.135 0.000 1.096 98 L CA 0.650 55.390 54.840 -0.166 0.000 0.779 98 L CB -0.046 41.912 42.059 -0.168 0.000 0.922 98 L HN 0.247 nan 8.230 nan 0.000 0.443 99 I N -0.454 120.038 120.570 -0.130 0.000 2.179 99 I HA -0.247 3.914 4.170 -0.014 0.000 0.242 99 I C 2.472 178.547 176.117 -0.070 0.000 1.088 99 I CA 1.460 62.707 61.300 -0.089 0.000 1.357 99 I CB -0.823 37.130 38.000 -0.078 0.000 1.051 99 I HN 0.352 nan 8.210 nan 0.000 0.409 100 G N -0.193 108.557 108.800 -0.084 0.000 2.422 100 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.218 100 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.218 100 G C 1.552 176.422 174.900 -0.050 0.000 1.146 100 G CA 0.391 45.457 45.100 -0.057 0.000 0.769 100 G HN 0.407 nan 8.290 nan 0.000 0.547 101 Q N 0.198 119.956 119.800 -0.070 0.000 2.046 101 Q HA 0.042 4.374 4.340 -0.014 0.000 0.200 101 Q C 3.040 179.002 176.000 -0.064 0.000 0.975 101 Q CA 1.292 57.056 55.803 -0.065 0.000 0.836 101 Q CB -0.287 28.404 28.738 -0.079 0.000 0.896 101 Q HN 0.453 nan 8.270 nan 0.000 0.428 102 A N 1.224 123.998 122.820 -0.077 0.000 1.908 102 A HA -0.215 4.097 4.320 -0.014 0.000 0.218 102 A C 1.919 179.481 177.584 -0.037 0.000 1.181 102 A CA 1.425 53.415 52.037 -0.078 0.000 0.627 102 A CB -0.344 18.602 19.000 -0.090 0.000 0.818 102 A HN 0.194 nan 8.150 nan 0.000 0.445 103 E N 0.220 120.423 120.200 0.005 0.000 2.204 103 E HA -0.131 4.210 4.350 -0.014 0.000 0.194 103 E C 1.222 177.919 176.600 0.162 0.000 0.989 103 E CA 1.033 57.498 56.400 0.108 0.000 0.824 103 E CB -0.349 29.417 29.700 0.111 0.000 0.756 103 E HN 0.558 nan 8.360 nan 0.000 0.477 104 D N 0.188 120.619 120.400 0.050 0.000 2.183 104 D HA -0.093 4.538 4.640 -0.014 0.000 0.203 104 D C 1.909 178.226 176.300 0.028 0.000 0.969 104 D CA 0.249 54.273 54.000 0.041 0.000 0.842 104 D CB -0.036 40.760 40.800 -0.006 0.000 0.957 104 D HN 0.091 nan 8.370 nan 0.000 0.484 105 L N 1.058 122.267 121.223 -0.023 0.000 2.056 105 L HA -0.090 4.241 4.340 -0.014 0.000 0.207 105 L C 2.001 178.812 176.870 -0.098 0.000 1.078 105 L CA 1.694 56.495 54.840 -0.065 0.000 0.749 105 L CB -0.535 41.464 42.059 -0.100 0.000 0.901 105 L HN -0.185 nan 8.230 nan 0.000 0.433 106 E N -0.889 119.225 120.200 -0.144 0.000 2.077 106 E HA -0.257 4.085 4.350 -0.014 0.000 0.193 106 E C 2.140 178.355 176.600 -0.642 0.000 0.989 106 E CA 1.585 57.745 56.400 -0.401 0.000 0.800 106 E CB -0.185 29.289 29.700 -0.377 0.000 0.746 106 E HN 0.658 nan 8.360 nan 0.000 0.452 107 H N -0.135 118.789 119.070 -0.243 0.000 2.456 107 H HA -0.025 4.522 4.556 -0.015 0.000 0.296 107 H C 1.723 177.021 175.328 -0.051 0.000 1.079 107 H CA 1.458 57.467 56.048 -0.065 0.000 1.322 107 H CB 0.265 30.050 29.762 0.038 0.000 1.388 107 H HN 0.149 nan 8.280 nan 0.000 0.538 108 E N -0.117 120.079 120.200 -0.008 0.000 2.047 108 E HA -0.195 4.147 4.350 -0.014 0.000 0.191 108 E C 1.978 178.545 176.600 -0.055 0.000 0.987 108 E CA 0.873 57.261 56.400 -0.020 0.000 0.799 108 E CB -0.667 29.013 29.700 -0.034 0.000 0.752 108 E HN 0.601 nan 8.360 nan 0.000 0.449 109 Y N 0.886 121.045 120.300 -0.235 0.000 2.165 109 Y HA -0.277 4.264 4.550 -0.014 0.000 0.286 109 Y C 2.061 177.859 175.900 -0.171 0.000 1.155 109 Y CA 1.662 59.615 58.100 -0.245 0.000 1.164 109 Y CB -0.733 37.535 38.460 -0.321 0.000 0.978 109 Y HN 0.067 nan 8.280 nan 0.000 0.513 110 Y N 0.562 120.703 120.300 -0.265 0.000 2.384 110 Y HA -0.236 4.304 4.550 -0.015 0.000 0.289 110 Y C 2.241 177.956 175.900 -0.308 0.000 1.152 110 Y CA 0.849 58.716 58.100 -0.387 0.000 1.258 110 Y CB -0.172 38.124 38.460 -0.273 0.000 0.979 110 Y HN 0.148 nan 8.280 nan 0.000 0.549 111 K N -0.284 120.077 120.400 -0.066 0.000 2.280 111 K HA -0.139 4.172 4.320 -0.014 0.000 0.202 111 K C 1.991 178.517 176.600 -0.123 0.000 1.047 111 K CA 1.695 57.943 56.287 -0.066 0.000 0.942 111 K CB -0.269 32.208 32.500 -0.039 0.000 0.739 111 K HN 0.342 nan 8.250 nan 0.000 0.457 112 T N -1.325 113.100 114.554 -0.215 0.000 3.100 112 T HA 0.142 4.484 4.350 -0.014 0.000 0.253 112 T C 0.670 175.228 174.700 -0.236 0.000 1.118 112 T CA -0.157 61.813 62.100 -0.217 0.000 1.058 112 T CB -0.094 68.623 68.868 -0.251 0.000 0.953 112 T HN -0.071 nan 8.240 nan 0.000 0.515 113 L N 1.190 122.250 121.223 -0.272 0.000 2.375 113 L HA 0.439 4.771 4.340 -0.014 0.000 0.271 113 L C 0.737 177.513 176.870 -0.158 0.000 1.107 113 L CA -0.763 53.932 54.840 -0.241 0.000 0.806 113 L CB 0.336 42.232 42.059 -0.271 0.000 1.146 113 L HN 0.227 nan 8.230 nan 0.000 0.447 114 M N 1.188 120.709 119.600 -0.132 0.000 2.206 114 M HA -0.251 4.220 4.480 -0.014 0.000 0.197 114 M C -0.824 175.423 176.300 -0.088 0.000 0.375 114 M CA 0.881 56.117 55.300 -0.107 0.000 0.410 114 M CB -1.170 31.356 32.600 -0.123 0.000 1.204 114 M HN 0.443 nan 8.290 nan 0.000 0.932 115 K N -0.182 120.170 120.400 -0.080 0.000 2.385 115 K HA 0.718 5.029 4.320 -0.014 0.000 0.248 115 K C -2.342 174.228 176.600 -0.050 0.000 0.955 115 K CA -1.603 54.647 56.287 -0.063 0.000 0.816 115 K CB 1.305 33.765 32.500 -0.066 0.000 1.250 115 K HN -0.192 nan 8.250 nan 0.000 0.434 116 P HA 0.101 nan 4.420 nan 0.000 0.272 116 P C 0.280 177.564 177.300 -0.027 0.000 1.230 116 P CA -0.260 62.822 63.100 -0.029 0.000 0.788 116 P CB 0.624 32.310 31.700 -0.023 0.000 0.949 117 E N 1.411 121.599 120.200 -0.020 0.000 2.068 117 E HA -0.295 4.047 4.350 -0.014 0.000 0.207 117 E C 1.576 178.167 176.600 -0.014 0.000 1.032 117 E CA 1.807 58.197 56.400 -0.015 0.000 0.839 117 E CB -0.521 29.174 29.700 -0.008 0.000 0.758 117 E HN 0.717 nan 8.360 nan 0.000 0.457 118 E N 0.731 120.924 120.200 -0.012 0.000 2.051 118 E HA -0.246 4.096 4.350 -0.014 0.000 0.192 118 E C 2.011 178.603 176.600 -0.014 0.000 0.991 118 E CA 1.587 57.980 56.400 -0.010 0.000 0.799 118 E CB -0.059 29.636 29.700 -0.008 0.000 0.748 118 E HN 0.050 nan 8.360 nan 0.000 0.449 119 E N 1.247 121.436 120.200 -0.020 0.000 2.106 119 E HA -0.169 4.173 4.350 -0.014 0.000 0.192 119 E C 2.027 178.609 176.600 -0.030 0.000 0.984 119 E CA 1.514 57.900 56.400 -0.024 0.000 0.806 119 E CB -0.208 29.475 29.700 -0.027 0.000 0.750 119 E HN 0.299 nan 8.360 nan 0.000 0.458 120 K N -0.161 120.218 120.400 -0.035 0.000 2.020 120 K HA -0.246 4.066 4.320 -0.014 0.000 0.212 120 K C 2.049 178.629 176.600 -0.033 0.000 1.050 120 K CA 1.748 58.009 56.287 -0.044 0.000 0.929 120 K CB -0.065 32.408 32.500 -0.044 0.000 0.714 120 K HN 0.060 nan 8.250 nan 0.000 0.443 121 Q N 0.679 120.468 119.800 -0.019 0.000 2.096 121 Q HA -0.167 4.165 4.340 -0.014 0.000 0.204 121 Q C 1.939 177.935 176.000 -0.008 0.000 0.982 121 Q CA 1.410 57.208 55.803 -0.008 0.000 0.850 121 Q CB -0.193 28.544 28.738 -0.002 0.000 0.901 121 Q HN 0.301 nan 8.270 nan 0.000 0.422 122 K N 0.404 120.798 120.400 -0.011 0.000 2.057 122 K HA -0.039 4.273 4.320 -0.014 0.000 0.206 122 K C 2.135 178.726 176.600 -0.014 0.000 1.050 122 K CA 0.596 56.878 56.287 -0.008 0.000 0.935 122 K CB -0.493 32.002 32.500 -0.009 0.000 0.715 122 K HN 0.158 nan 8.250 nan 0.000 0.439 123 I N 1.565 122.120 120.570 -0.024 0.000 2.252 123 I HA -0.144 4.017 4.170 -0.014 0.000 0.245 123 I C 2.280 178.376 176.117 -0.034 0.000 1.102 123 I CA 0.628 61.909 61.300 -0.032 0.000 1.385 123 I CB -0.794 37.178 38.000 -0.047 0.000 1.064 123 I HN 0.009 nan 8.210 nan 0.000 0.414 124 I N 0.395 120.944 120.570 -0.035 0.000 2.151 124 I HA -0.381 3.780 4.170 -0.014 0.000 0.243 124 I C 2.558 178.660 176.117 -0.025 0.000 1.080 124 I CA 1.633 62.912 61.300 -0.035 0.000 1.339 124 I CB -0.502 37.486 38.000 -0.021 0.000 1.039 124 I HN 0.235 nan 8.210 nan 0.000 0.409 125 K N 0.718 121.115 120.400 -0.005 0.000 2.063 125 K HA -0.226 4.085 4.320 -0.014 0.000 0.208 125 K C 2.175 178.781 176.600 0.010 0.000 1.048 125 K CA 1.433 57.728 56.287 0.013 0.000 0.928 125 K CB 0.023 32.534 32.500 0.017 0.000 0.713 125 K HN 0.200 nan 8.250 nan 0.000 0.442 126 E N 0.797 120.997 120.200 -0.001 0.000 2.047 126 E HA -0.162 4.180 4.350 -0.014 0.000 0.191 126 E C 2.065 178.661 176.600 -0.007 0.000 0.987 126 E CA 1.523 57.923 56.400 0.000 0.000 0.799 126 E CB -0.140 29.558 29.700 -0.003 0.000 0.752 126 E HN 0.582 nan 8.360 nan 0.000 0.449 127 I N -1.567 118.986 120.570 -0.029 0.000 2.394 127 I HA -0.164 3.998 4.170 -0.014 0.000 0.251 127 I C 2.183 178.258 176.117 -0.069 0.000 1.136 127 I CA 0.981 62.254 61.300 -0.046 0.000 1.425 127 I CB -0.440 37.522 38.000 -0.063 0.000 1.079 127 I HN -0.055 nan 8.210 nan 0.000 0.425 128 L N 1.045 122.214 121.223 -0.090 0.000 2.376 128 L HA -0.036 4.296 4.340 -0.014 0.000 0.219 128 L C 1.331 178.250 176.870 0.081 0.000 1.133 128 L CA 1.214 55.971 54.840 -0.137 0.000 0.816 128 L CB -0.760 41.204 42.059 -0.158 0.000 0.933 128 L HN 0.353 nan 8.230 nan 0.000 0.449 129 N N -0.802 117.940 118.700 0.071 0.000 2.236 129 N HA 0.062 4.794 4.740 -0.014 0.000 0.196 129 N C 1.068 176.621 175.510 0.072 0.000 1.114 129 N CA 0.373 53.482 53.050 0.098 0.000 0.859 129 N CB 0.729 39.261 38.487 0.075 0.000 0.982 129 N HN 0.231 nan 8.380 nan 0.000 0.493 130 G N 0.365 109.193 108.800 0.046 0.000 2.887 130 G HA2 0.093 4.045 3.960 -0.014 0.000 0.210 130 G HA3 0.093 4.045 3.960 -0.014 0.000 0.210 130 G C 0.707 175.626 174.900 0.031 0.000 1.964 130 G CA -0.131 44.989 45.100 0.034 0.000 0.738 130 G HN -0.038 nan 8.290 nan 0.000 0.790 131 K N 0.058 120.463 120.400 0.009 0.000 2.365 131 K HA 0.162 4.473 4.320 -0.014 0.000 0.197 131 K C 2.434 179.028 176.600 -0.010 0.000 1.042 131 K CA 0.114 56.404 56.287 0.005 0.000 0.987 131 K CB 0.194 32.693 32.500 -0.001 0.000 0.779 131 K HN 0.136 nan 8.250 nan 0.000 0.484 132 V N 2.298 122.189 119.914 -0.039 0.000 2.220 132 V HA -0.216 3.896 4.120 -0.014 0.000 0.246 132 V C -0.983 175.101 176.094 -0.016 0.000 1.049 132 V CA 1.978 64.221 62.300 -0.095 0.000 1.003 132 V CB -1.151 30.524 31.823 -0.247 0.000 0.634 132 V HN 0.223 nan 8.190 nan 0.000 0.444 133 P HA -0.093 nan 4.420 nan 0.000 0.216 133 P C 1.916 179.309 177.300 0.156 0.000 1.150 133 P CA 1.284 64.539 63.100 0.259 0.000 0.837 133 P CB -0.165 31.767 31.700 0.387 0.000 0.786 134 V N -0.020 119.952 119.914 0.097 0.000 2.332 134 V HA -0.231 3.880 4.120 -0.014 0.000 0.248 134 V C 2.655 178.768 176.094 0.033 0.000 1.055 134 V CA 1.705 64.045 62.300 0.066 0.000 1.038 134 V CB -1.210 30.639 31.823 0.043 0.000 0.651 134 V HN 0.049 nan 8.190 nan 0.000 0.450 135 L N -1.137 120.086 121.223 -0.000 0.000 2.156 135 L HA -0.095 4.236 4.340 -0.014 0.000 0.208 135 L C 2.318 179.145 176.870 -0.072 0.000 1.095 135 L CA 1.103 55.922 54.840 -0.036 0.000 0.770 135 L CB -0.367 41.660 42.059 -0.054 0.000 0.914 135 L HN 0.295 nan 8.230 nan 0.000 0.439 136 L N -0.624 120.529 121.223 -0.118 0.000 2.093 136 L HA -0.198 4.133 4.340 -0.014 0.000 0.208 136 L C 2.141 178.958 176.870 -0.087 0.000 1.085 136 L CA 0.935 55.614 54.840 -0.268 0.000 0.755 136 L CB -0.496 41.136 42.059 -0.711 0.000 0.904 136 L HN 0.248 nan 8.230 nan 0.000 0.435 137 D N 0.257 120.701 120.400 0.073 0.000 2.117 137 D HA -0.139 4.492 4.640 -0.014 0.000 0.198 137 D C 2.275 178.611 176.300 0.060 0.000 0.982 137 D CA 1.162 55.247 54.000 0.141 0.000 0.828 137 D CB -0.027 40.862 40.800 0.148 0.000 0.967 137 D HN 0.254 nan 8.370 nan 0.000 0.464 138 I N 0.653 121.237 120.570 0.023 0.000 2.163 138 I HA -0.268 3.893 4.170 -0.014 0.000 0.243 138 I C 2.355 178.459 176.117 -0.021 0.000 1.085 138 I CA 0.874 62.175 61.300 0.001 0.000 1.347 138 I CB -0.106 37.889 38.000 -0.009 0.000 1.044 138 I HN -0.026 nan 8.210 nan 0.000 0.408 139 I N -0.336 120.205 120.570 -0.049 0.000 2.226 139 I HA -0.342 3.820 4.170 -0.014 0.000 0.245 139 I C 2.626 178.711 176.117 -0.054 0.000 1.100 139 I CA 1.110 62.363 61.300 -0.079 0.000 1.374 139 I CB -0.410 37.516 38.000 -0.123 0.000 1.057 139 I HN 0.370 nan 8.210 nan 0.000 0.413 140 C N 0.636 119.929 119.300 -0.011 0.000 2.413 140 C HA -0.135 4.316 4.460 -0.014 0.000 0.277 140 C C 2.707 177.712 174.990 0.025 0.000 1.265 140 C CA 0.786 59.825 59.018 0.034 0.000 1.752 140 C CB -0.962 26.848 27.740 0.117 0.000 1.998 140 C HN 0.483 nan 8.230 nan 0.000 0.489 141 E N 0.530 120.742 120.200 0.020 0.000 2.152 141 E HA -0.086 4.255 4.350 -0.014 0.000 0.192 141 E C 2.311 178.912 176.600 0.001 0.000 0.983 141 E CA 0.852 57.262 56.400 0.017 0.000 0.818 141 E CB -0.433 29.280 29.700 0.021 0.000 0.758 141 E HN 0.575 nan 8.360 nan 0.000 0.467 142 S N 1.268 116.957 115.700 -0.020 0.000 2.356 142 S HA -0.083 4.378 4.470 -0.014 0.000 0.223 142 S C 2.160 176.739 174.600 -0.035 0.000 1.032 142 S CA 0.779 58.955 58.200 -0.039 0.000 1.005 142 S CB -0.232 62.923 63.200 -0.074 0.000 0.867 142 S HN 0.180 nan 8.310 nan 0.000 0.449 143 L N 1.049 122.250 121.223 -0.038 0.000 2.046 143 L HA -0.132 4.200 4.340 -0.014 0.000 0.208 143 L C 2.320 179.197 176.870 0.011 0.000 1.077 143 L CA 1.263 56.090 54.840 -0.022 0.000 0.747 143 L CB -0.461 41.584 42.059 -0.024 0.000 0.896 143 L HN 0.245 nan 8.230 nan 0.000 0.432 144 K N 0.048 120.457 120.400 0.015 0.000 2.280 144 K HA -0.107 4.205 4.320 -0.014 0.000 0.202 144 K C 1.850 178.461 176.600 0.019 0.000 1.047 144 K CA 1.173 57.473 56.287 0.023 0.000 0.942 144 K CB -0.169 32.346 32.500 0.025 0.000 0.739 144 K HN 0.288 nan 8.250 nan 0.000 0.457 145 A N 0.783 123.611 122.820 0.014 0.000 2.251 145 A HA 0.054 4.366 4.320 -0.014 0.000 0.209 145 A C 0.844 178.438 177.584 0.016 0.000 1.187 145 A CA -0.102 51.945 52.037 0.016 0.000 0.823 145 A CB 0.090 19.099 19.000 0.016 0.000 0.846 145 A HN 0.140 nan 8.150 nan 0.000 0.486 146 S N 0.118 115.827 115.700 0.014 0.000 2.572 146 S HA 0.206 4.668 4.470 -0.014 0.000 0.279 146 S C 1.614 176.228 174.600 0.023 0.000 1.341 146 S CA 0.443 58.653 58.200 0.017 0.000 1.043 146 S CB 0.616 63.831 63.200 0.024 0.000 0.887 146 S HN 0.645 nan 8.310 nan 0.000 0.516 147 T N 1.613 116.182 114.554 0.024 0.000 3.113 147 T HA 0.350 4.691 4.350 -0.014 0.000 0.256 147 T C 0.811 175.525 174.700 0.023 0.000 1.131 147 T CA 0.295 62.409 62.100 0.024 0.000 1.074 147 T CB -0.154 68.730 68.868 0.026 0.000 0.944 147 T HN 0.645 nan 8.240 nan 0.000 0.516 148 G N 0.391 109.206 108.800 0.025 0.000 3.222 148 G HA2 0.548 4.499 3.960 -0.014 0.000 0.263 148 G HA3 0.548 4.499 3.960 -0.014 0.000 0.263 148 G C -0.270 174.648 174.900 0.030 0.000 1.312 148 G CA -0.867 44.247 45.100 0.024 0.000 0.934 148 G HN -0.058 nan 8.290 nan 0.000 0.577 149 K N -0.954 119.462 120.400 0.027 0.000 2.361 149 K HA 0.375 4.686 4.320 -0.014 0.000 0.196 149 K C 1.090 177.719 176.600 0.050 0.000 1.039 149 K CA 0.203 56.507 56.287 0.030 0.000 1.001 149 K CB -0.133 32.374 32.500 0.012 0.000 0.795 149 K HN 0.262 nan 8.250 nan 0.000 0.495 150 L N -1.389 119.868 121.223 0.056 0.000 2.687 150 L HA 0.344 4.676 4.340 -0.014 0.000 0.252 150 L C 1.580 178.546 176.870 0.160 0.000 1.115 150 L CA -0.417 54.490 54.840 0.112 0.000 0.893 150 L CB 0.262 42.360 42.059 0.065 0.000 1.670 150 L HN -0.047 nan 8.230 nan 0.000 0.531 151 A N -0.060 122.886 122.820 0.210 0.000 1.940 151 A HA -0.000 4.311 4.320 -0.014 0.000 0.219 151 A C 0.635 178.225 177.584 0.009 0.000 1.176 151 A CA 1.265 53.326 52.037 0.040 0.000 0.631 151 A CB -0.264 18.705 19.000 -0.052 0.000 0.814 151 A HN 0.290 nan 8.150 nan 0.000 0.446 152 V N -1.034 118.893 119.914 0.022 0.000 2.447 152 V HA 0.600 4.712 4.120 -0.014 0.000 0.292 152 V C 0.705 176.816 176.094 0.027 0.000 1.021 152 V CA -0.361 61.945 62.300 0.010 0.000 0.850 152 V CB 0.167 31.988 31.823 -0.003 0.000 1.005 152 V HN 1.286 nan 8.190 nan 0.000 0.426 153 G N 4.691 113.507 108.800 0.027 0.000 2.575 153 G HA2 -0.289 3.662 3.960 -0.014 0.000 0.267 153 G HA3 -0.289 3.662 3.960 -0.014 0.000 0.267 153 G C 0.221 175.138 174.900 0.028 0.000 1.264 153 G CA 0.833 45.949 45.100 0.028 0.000 0.935 153 G HN 0.766 nan 8.290 nan 0.000 0.568 154 D N 0.206 120.620 120.400 0.023 0.000 2.433 154 D HA 0.266 4.897 4.640 -0.014 0.000 0.211 154 D C 0.828 177.137 176.300 0.015 0.000 1.114 154 D CA 0.394 54.404 54.000 0.018 0.000 0.837 154 D CB 0.132 40.940 40.800 0.013 0.000 0.984 154 D HN 0.460 nan 8.370 nan 0.000 0.505 155 K N -0.111 120.301 120.400 0.020 0.000 2.208 155 K HA 0.470 4.781 4.320 -0.014 0.000 0.247 155 K C -0.485 176.130 176.600 0.026 0.000 0.953 155 K CA -1.057 55.242 56.287 0.019 0.000 0.837 155 K CB 2.774 35.288 32.500 0.022 0.000 1.131 155 K HN -0.253 nan 8.250 nan 0.000 0.431 156 V N 2.036 121.962 119.914 0.019 0.000 2.788 156 V HA 0.002 4.114 4.120 -0.014 0.000 0.307 156 V C 0.638 176.751 176.094 0.032 0.000 1.069 156 V CA 0.441 62.753 62.300 0.021 0.000 1.173 156 V CB 0.587 32.413 31.823 0.005 0.000 0.925 156 V HN 1.053 nan 8.190 nan 0.000 0.492 157 T N 1.581 116.156 114.554 0.034 0.000 2.742 157 T HA 0.479 4.820 4.350 -0.014 0.000 0.282 157 T C 0.442 175.152 174.700 0.017 0.000 1.025 157 T CA -0.654 61.464 62.100 0.030 0.000 1.020 157 T CB 1.237 70.123 68.868 0.030 0.000 1.317 157 T HN 0.266 nan 8.240 nan 0.000 0.538 158 L N 1.290 122.519 121.223 0.010 0.000 2.093 158 L HA 0.261 4.593 4.340 -0.014 0.000 0.208 158 L C 2.776 179.636 176.870 -0.016 0.000 1.085 158 L CA 2.351 57.188 54.840 -0.005 0.000 0.755 158 L CB -1.659 40.400 42.059 0.001 0.000 0.904 158 L HN 0.920 nan 8.230 nan 0.000 0.435 159 A N -0.498 122.307 122.820 -0.024 0.000 1.903 159 A HA -0.291 4.021 4.320 -0.014 0.000 0.219 159 A C 2.028 179.587 177.584 -0.041 0.000 1.191 159 A CA 2.214 54.221 52.037 -0.051 0.000 0.638 159 A CB -0.932 18.024 19.000 -0.073 0.000 0.823 159 A HN 0.578 nan 8.150 nan 0.000 0.451 160 D N -0.174 120.245 120.400 0.032 0.000 2.144 160 D HA -0.106 4.526 4.640 -0.014 0.000 0.199 160 D C 1.945 178.305 176.300 0.099 0.000 0.984 160 D CA 1.318 55.407 54.000 0.148 0.000 0.834 160 D CB -0.228 40.690 40.800 0.196 0.000 0.955 160 D HN 0.531 nan 8.370 nan 0.000 0.465 161 L N 0.304 121.543 121.223 0.027 0.000 2.179 161 L HA -0.061 4.271 4.340 -0.014 0.000 0.208 161 L C 2.574 179.423 176.870 -0.034 0.000 1.096 161 L CA 0.311 55.147 54.840 -0.007 0.000 0.779 161 L CB -0.315 41.722 42.059 -0.036 0.000 0.922 161 L HN -0.121 nan 8.230 nan 0.000 0.443 162 V N 0.216 120.105 119.914 -0.041 0.000 2.358 162 V HA -0.256 3.856 4.120 -0.014 0.000 0.246 162 V C 2.412 178.455 176.094 -0.085 0.000 1.047 162 V CA 1.491 63.755 62.300 -0.059 0.000 1.035 162 V CB -0.302 31.491 31.823 -0.051 0.000 0.658 162 V HN 0.303 nan 8.190 nan 0.000 0.452 163 L N 1.032 122.200 121.223 -0.091 0.000 2.046 163 L HA -0.138 4.194 4.340 -0.014 0.000 0.208 163 L C 2.257 179.068 176.870 -0.098 0.000 1.077 163 L CA 2.194 56.955 54.840 -0.131 0.000 0.747 163 L CB -0.648 41.267 42.059 -0.241 0.000 0.896 163 L HN 0.498 nan 8.230 nan 0.000 0.432 164 I N -2.621 117.933 120.570 -0.026 0.000 2.394 164 I HA -0.095 4.066 4.170 -0.014 0.000 0.251 164 I C 2.414 178.460 176.117 -0.118 0.000 1.136 164 I CA 1.294 62.574 61.300 -0.032 0.000 1.425 164 I CB -1.116 36.896 38.000 0.019 0.000 1.079 164 I HN 0.160 nan 8.210 nan 0.000 0.425 165 A N 1.493 124.226 122.820 -0.146 0.000 1.933 165 A HA -0.070 4.241 4.320 -0.014 0.000 0.218 165 A C 2.419 179.744 177.584 -0.431 0.000 1.175 165 A CA 2.086 53.959 52.037 -0.275 0.000 0.628 165 A CB -1.022 17.852 19.000 -0.210 0.000 0.814 165 A HN 0.342 nan 8.150 nan 0.000 0.444 166 V N 0.481 120.225 119.914 -0.284 0.000 2.379 166 V HA -0.187 3.925 4.120 -0.014 0.000 0.245 166 V C 2.372 178.316 176.094 -0.251 0.000 1.044 166 V CA 1.413 63.552 62.300 -0.269 0.000 1.036 166 V CB -0.627 31.092 31.823 -0.173 0.000 0.664 166 V HN 0.494 nan 8.190 nan 0.000 0.453 167 I N 0.461 120.910 120.570 -0.201 0.000 2.286 167 I HA -0.200 3.961 4.170 -0.014 0.000 0.248 167 I C 2.229 178.252 176.117 -0.156 0.000 1.115 167 I CA 1.568 62.770 61.300 -0.163 0.000 1.392 167 I CB -1.267 36.655 38.000 -0.130 0.000 1.065 167 I HN 0.333 nan 8.210 nan 0.000 0.418 168 D N -0.188 120.094 120.400 -0.197 0.000 2.144 168 D HA -0.167 4.465 4.640 -0.014 0.000 0.199 168 D C 2.166 178.361 176.300 -0.175 0.000 0.984 168 D CA 1.216 55.112 54.000 -0.173 0.000 0.834 168 D CB -0.301 40.377 40.800 -0.203 0.000 0.955 168 D HN 0.499 nan 8.370 nan 0.000 0.465 169 H N -0.576 118.293 119.070 -0.334 0.000 2.357 169 H HA -0.038 4.510 4.556 -0.014 0.000 0.301 169 H C 2.191 177.289 175.328 -0.384 0.000 1.082 169 H CA 0.592 56.254 56.048 -0.643 0.000 1.342 169 H CB 0.320 29.304 29.762 -1.296 0.000 1.389 169 H HN -0.054 nan 8.280 nan 0.000 0.511 170 V N 0.683 120.514 119.914 -0.138 0.000 2.295 170 V HA -0.273 3.839 4.120 -0.014 0.000 0.246 170 V C 2.755 178.830 176.094 -0.031 0.000 1.049 170 V CA 2.247 64.486 62.300 -0.103 0.000 1.024 170 V CB -0.676 31.064 31.823 -0.139 0.000 0.648 170 V HN 0.705 nan 8.190 nan 0.000 0.447 171 T N -2.601 111.948 114.554 -0.008 0.000 2.881 171 T HA -0.217 4.125 4.350 -0.014 0.000 0.270 171 T C 1.511 176.242 174.700 0.052 0.000 1.068 171 T CA 1.494 63.623 62.100 0.047 0.000 1.131 171 T CB -0.484 68.410 68.868 0.044 0.000 0.871 171 T HN 0.387 nan 8.240 nan 0.000 0.479 172 D N 1.347 121.774 120.400 0.045 0.000 2.182 172 D HA 0.004 4.636 4.640 -0.014 0.000 0.201 172 D C 1.997 178.355 176.300 0.095 0.000 0.986 172 D CA 0.762 54.812 54.000 0.083 0.000 0.847 172 D CB -0.219 40.663 40.800 0.136 0.000 0.942 172 D HN 0.423 nan 8.370 nan 0.000 0.467 173 L N -0.583 120.693 121.223 0.088 0.000 2.162 173 L HA 0.009 4.341 4.340 -0.014 0.000 0.205 173 L C 0.497 177.399 176.870 0.054 0.000 1.086 173 L CA 0.624 55.504 54.840 0.066 0.000 0.778 173 L CB 0.170 42.249 42.059 0.033 0.000 0.928 173 L HN -0.084 nan 8.230 nan 0.000 0.446 174 D N -0.276 120.166 120.400 0.071 0.000 2.375 174 D HA 0.068 4.700 4.640 -0.014 0.000 0.241 174 D C 0.698 177.086 176.300 0.147 0.000 1.361 174 D CA -0.361 53.713 54.000 0.123 0.000 0.995 174 D CB 1.007 41.923 40.800 0.194 0.000 1.312 174 D HN 0.078 nan 8.370 nan 0.000 0.576 175 K N 1.986 122.452 120.400 0.111 0.000 2.281 175 K HA -0.110 4.202 4.320 -0.014 0.000 0.203 175 K C 0.386 177.062 176.600 0.126 0.000 1.046 175 K CA 0.933 57.282 56.287 0.104 0.000 0.938 175 K CB 0.295 32.840 32.500 0.074 0.000 0.737 175 K HN 0.215 nan 8.250 nan 0.000 0.458 176 E N 0.221 120.505 120.200 0.139 0.000 2.472 176 E HA 0.016 4.358 4.350 -0.014 0.000 0.196 176 E C 1.299 177.986 176.600 0.144 0.000 1.033 176 E CA -0.078 56.394 56.400 0.121 0.000 0.886 176 E CB -0.222 29.525 29.700 0.079 0.000 0.944 176 E HN 0.268 nan 8.360 nan 0.000 0.492 177 F N 1.110 121.113 119.950 0.089 0.000 2.154 177 F HA -0.195 4.323 4.527 -0.014 0.000 0.301 177 F C 1.509 177.429 175.800 0.201 0.000 1.087 177 F CA 1.263 59.335 58.000 0.119 0.000 1.274 177 F CB 0.198 39.253 39.000 0.091 0.000 1.009 177 F HN -0.030 nan 8.300 nan 0.000 0.485 178 L N -0.786 120.607 121.223 0.284 0.000 2.667 178 L HA 0.150 4.482 4.340 -0.014 0.000 0.232 178 L C 0.581 177.641 176.870 0.316 0.000 1.138 178 L CA 0.131 55.182 54.840 0.352 0.000 0.921 178 L CB -0.638 41.613 42.059 0.320 0.000 1.180 178 L HN -0.257 nan 8.230 nan 0.000 0.487 179 T N 0.915 115.561 114.554 0.153 0.000 2.853 179 T HA 0.318 4.659 4.350 -0.014 0.000 0.298 179 T C 1.317 176.010 174.700 -0.013 0.000 0.978 179 T CA 0.757 62.894 62.100 0.062 0.000 1.152 179 T CB 0.605 69.490 68.868 0.029 0.000 0.914 179 T HN 0.551 nan 8.240 nan 0.000 0.539 180 G N 2.955 111.714 108.800 -0.069 0.000 2.187 180 G HA2 -0.246 3.706 3.960 -0.014 0.000 0.261 180 G HA3 -0.246 3.706 3.960 -0.014 0.000 0.261 180 G C 0.160 174.998 174.900 -0.103 0.000 1.000 180 G CA 0.440 45.481 45.100 -0.099 0.000 0.718 180 G HN 0.634 nan 8.290 nan 0.000 0.519 181 K N -1.819 118.547 120.400 -0.057 0.000 2.439 181 K HA 0.502 4.814 4.320 -0.014 0.000 0.260 181 K C 0.186 176.776 176.600 -0.017 0.000 1.032 181 K CA -1.205 54.940 56.287 -0.237 0.000 0.882 181 K CB 1.348 33.506 32.500 -0.570 0.000 1.420 181 K HN 0.318 nan 8.250 nan 0.000 0.455 182 Y N -0.514 119.838 120.300 0.087 0.000 3.001 182 Y HA -0.195 4.347 4.550 -0.014 0.000 0.199 182 Y C -1.577 174.429 175.900 0.177 0.000 1.320 182 Y CA -0.368 57.784 58.100 0.086 0.000 0.974 182 Y CB -1.712 36.762 38.460 0.023 0.000 1.291 182 Y HN 0.522 nan 8.280 nan 0.000 0.465 183 P HA -0.192 nan 4.420 nan 0.000 0.216 183 P C 1.053 178.478 177.300 0.207 0.000 1.150 183 P CA 1.955 65.200 63.100 0.242 0.000 0.837 183 P CB 0.353 32.115 31.700 0.104 0.000 0.786 184 E N -0.009 120.281 120.200 0.150 0.000 2.110 184 E HA -0.118 4.224 4.350 -0.014 0.000 0.193 184 E C 2.192 178.860 176.600 0.113 0.000 0.988 184 E CA 0.961 57.430 56.400 0.114 0.000 0.804 184 E CB -0.979 28.771 29.700 0.084 0.000 0.745 184 E HN 0.331 nan 8.360 nan 0.000 0.458 185 I N 0.392 121.009 120.570 0.078 0.000 2.353 185 I HA -0.212 3.949 4.170 -0.014 0.000 0.248 185 I C 2.097 178.206 176.117 -0.013 0.000 1.119 185 I CA 0.884 62.179 61.300 -0.008 0.000 1.417 185 I CB -0.338 37.585 38.000 -0.128 0.000 1.078 185 I HN 0.231 nan 8.210 nan 0.000 0.421 186 H N 0.805 119.937 119.070 0.104 0.000 2.353 186 H HA -0.178 4.370 4.556 -0.014 0.000 0.300 186 H C 2.146 177.511 175.328 0.061 0.000 1.090 186 H CA 1.466 57.559 56.048 0.076 0.000 1.327 186 H CB -0.117 29.682 29.762 0.062 0.000 1.383 186 H HN 0.121 nan 8.280 nan 0.000 0.508 187 K N 0.654 121.169 120.400 0.191 0.000 2.057 187 K HA -0.157 4.155 4.320 -0.014 0.000 0.207 187 K C 2.239 178.888 176.600 0.081 0.000 1.049 187 K CA 1.307 57.663 56.287 0.115 0.000 0.931 187 K CB -0.617 31.944 32.500 0.101 0.000 0.714 187 K HN 0.397 nan 8.250 nan 0.000 0.440 188 H N 0.168 119.254 119.070 0.027 0.000 2.352 188 H HA -0.148 4.399 4.556 -0.015 0.000 0.299 188 H C 2.158 177.487 175.328 0.002 0.000 1.097 188 H CA 2.159 58.210 56.048 0.005 0.000 1.311 188 H CB 0.116 29.868 29.762 -0.016 0.000 1.377 188 H HN 0.214 nan 8.280 nan 0.000 0.504 189 R N 0.637 121.090 120.500 -0.079 0.000 2.066 189 R HA -0.126 4.205 4.340 -0.014 0.000 0.232 189 R C 2.563 178.810 176.300 -0.089 0.000 1.131 189 R CA 1.713 57.760 56.100 -0.088 0.000 0.955 189 R CB -0.219 30.092 30.300 0.018 0.000 0.851 189 R HN 0.463 nan 8.270 nan 0.000 0.432 190 E N 0.093 120.276 120.200 -0.029 0.000 2.058 190 E HA -0.232 4.109 4.350 -0.014 0.000 0.194 190 E C 1.458 178.023 176.600 -0.058 0.000 0.997 190 E CA 1.591 57.977 56.400 -0.024 0.000 0.801 190 E CB -0.032 29.674 29.700 0.010 0.000 0.746 190 E HN 0.359 nan 8.360 nan 0.000 0.450 191 N N 0.793 119.443 118.700 -0.082 0.000 2.069 191 N HA -0.187 4.545 4.740 -0.014 0.000 0.191 191 N C 1.867 177.300 175.510 -0.129 0.000 1.031 191 N CA 0.976 53.971 53.050 -0.092 0.000 0.852 191 N CB -0.553 37.883 38.487 -0.084 0.000 1.018 191 N HN 0.197 nan 8.380 nan 0.000 0.423 192 L N 0.908 121.985 121.223 -0.243 0.000 2.046 192 L HA -0.007 4.324 4.340 -0.014 0.000 0.208 192 L C 1.870 178.675 176.870 -0.108 0.000 1.077 192 L CA 1.331 56.043 54.840 -0.213 0.000 0.747 192 L CB -0.504 41.350 42.059 -0.343 0.000 0.896 192 L HN 0.132 nan 8.230 nan 0.000 0.432 193 L N -0.805 120.365 121.223 -0.090 0.000 2.156 193 L HA -0.076 4.255 4.340 -0.014 0.000 0.208 193 L C 2.596 179.447 176.870 -0.033 0.000 1.095 193 L CA 0.891 55.706 54.840 -0.042 0.000 0.770 193 L CB -0.823 41.220 42.059 -0.027 0.000 0.914 193 L HN 0.355 nan 8.230 nan 0.000 0.439 194 A N -0.634 122.162 122.820 -0.040 0.000 1.968 194 A HA -0.115 4.196 4.320 -0.014 0.000 0.217 194 A C 2.438 180.006 177.584 -0.027 0.000 1.169 194 A CA 1.681 53.701 52.037 -0.027 0.000 0.638 194 A CB -0.345 18.640 19.000 -0.025 0.000 0.812 194 A HN 0.367 nan 8.150 nan 0.000 0.446 195 S N -0.922 114.756 115.700 -0.036 0.000 2.461 195 S HA 0.065 4.527 4.470 -0.014 0.000 0.228 195 S C 0.998 175.585 174.600 -0.022 0.000 1.005 195 S CA 0.859 59.042 58.200 -0.028 0.000 0.942 195 S CB 0.004 63.185 63.200 -0.032 0.000 0.776 195 S HN 0.397 nan 8.310 nan 0.000 0.514 196 S N 1.428 117.114 115.700 -0.024 0.000 2.395 196 S HA 0.401 4.863 4.470 -0.014 0.000 0.207 196 S C -2.310 172.286 174.600 -0.007 0.000 1.454 196 S CA -1.742 56.448 58.200 -0.016 0.000 1.211 196 S CB 0.733 63.921 63.200 -0.021 0.000 1.093 196 S HN -0.070 nan 8.310 nan 0.000 0.472 197 P HA -0.148 nan 4.420 nan 0.000 0.216 197 P C 1.336 178.644 177.300 0.014 0.000 1.154 197 P CA 1.196 64.298 63.100 0.003 0.000 0.865 197 P CB 0.154 31.855 31.700 0.001 0.000 0.789 198 R N -1.008 119.498 120.500 0.010 0.000 2.080 198 R HA -0.141 4.191 4.340 -0.014 0.000 0.236 198 R C 2.302 178.636 176.300 0.056 0.000 1.137 198 R CA 1.286 57.399 56.100 0.022 0.000 0.943 198 R CB -1.437 28.861 30.300 -0.004 0.000 0.846 198 R HN 0.148 nan 8.270 nan 0.000 0.431 199 L N 0.600 121.845 121.223 0.036 0.000 2.083 199 L HA -0.134 4.197 4.340 -0.014 0.000 0.209 199 L C 2.247 179.184 176.870 0.113 0.000 1.083 199 L CA 1.865 56.751 54.840 0.076 0.000 0.752 199 L CB -0.438 41.633 42.059 0.020 0.000 0.899 199 L HN 0.201 nan 8.230 nan 0.000 0.433 200 A N -0.848 122.006 122.820 0.057 0.000 1.898 200 A HA -0.239 4.073 4.320 -0.014 0.000 0.216 200 A C 2.430 180.040 177.584 0.044 0.000 1.181 200 A CA 1.832 53.892 52.037 0.038 0.000 0.620 200 A CB -0.530 18.479 19.000 0.014 0.000 0.819 200 A HN 0.463 nan 8.150 nan 0.000 0.442 201 K N -1.605 118.827 120.400 0.054 0.000 2.026 201 K HA -0.197 4.115 4.320 -0.014 0.000 0.208 201 K C 1.944 178.586 176.600 0.069 0.000 1.048 201 K CA 1.706 58.022 56.287 0.047 0.000 0.929 201 K CB -0.414 32.114 32.500 0.047 0.000 0.713 201 K HN 0.547 nan 8.250 nan 0.000 0.439 202 Y N 1.372 121.666 120.300 -0.009 0.000 2.128 202 Y HA -0.253 4.291 4.550 -0.010 0.000 0.284 202 Y C 1.776 177.672 175.900 -0.007 0.000 1.154 202 Y CA 1.767 59.865 58.100 -0.004 0.000 1.149 202 Y CB -0.108 38.354 38.460 0.003 0.000 0.976 202 Y HN 0.022 nan 8.280 nan 0.000 0.505 203 L N -0.943 120.264 121.223 -0.027 0.000 2.093 203 L HA -0.197 4.135 4.340 -0.014 0.000 0.208 203 L C 2.809 179.607 176.870 -0.120 0.000 1.085 203 L CA 1.439 56.211 54.840 -0.114 0.000 0.755 203 L CB -0.735 41.332 42.059 0.014 0.000 0.904 203 L HN 0.239 nan 8.230 nan 0.000 0.435 204 S N -0.331 115.329 115.700 -0.067 0.000 2.368 204 S HA -0.180 4.281 4.470 -0.014 0.000 0.224 204 S C 1.621 176.175 174.600 -0.077 0.000 1.029 204 S CA 1.382 59.550 58.200 -0.054 0.000 0.988 204 S CB -0.131 63.053 63.200 -0.026 0.000 0.838 204 S HN 0.367 nan 8.310 nan 0.000 0.462 205 D N 1.078 121.422 120.400 -0.094 0.000 2.104 205 D HA -0.095 4.537 4.640 -0.014 0.000 0.194 205 D C 2.160 178.378 176.300 -0.137 0.000 0.994 205 D CA 0.940 54.881 54.000 -0.097 0.000 0.830 205 D CB -0.439 40.310 40.800 -0.085 0.000 0.959 205 D HN 0.369 nan 8.370 nan 0.000 0.452 206 R N 0.479 120.831 120.500 -0.247 0.000 2.083 206 R HA -0.065 4.266 4.340 -0.014 0.000 0.237 206 R C 0.898 177.114 176.300 -0.141 0.000 1.137 206 R CA 1.311 57.256 56.100 -0.258 0.000 0.951 206 R CB -0.079 29.940 30.300 -0.468 0.000 0.851 206 R HN 0.147 nan 8.270 nan 0.000 0.434 207 A N 0.000 122.750 122.820 -0.117 0.000 2.254 207 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 207 A CA 0.000 51.998 52.037 -0.066 0.000 0.836 207 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486