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 1pjb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIGVPKEIK NQEFRVGLSP SSVRTLVEAG HTVFIETQAG IGAGFADQDY DATA SEQUENCE VQAGAQVVPS AKDAWSREMV VKVKEPLPAE YDLMQKDQLL FTYLHLAAAR DATA SEQUENCE ELTEQLMRVG LTAIAYETVE LPNRSLPLLT PMSIIAGRLS VQFGARFLER DATA SEQUENCE QQGGRGVLLG GVPGVKPGKV VILGGGVVGT EAAKMAVGLG AQVQIFDINV DATA SEQUENCE ERLSYLETLF GSRVELLYSN SAEIETAVAE ADLLIGAVLV PGRRAPILVP DATA SEQUENCE ASLVEQMRTG SVIVDVAVDQ GGCVETLHPT SHTQPTYEVF GVVHYGVPNM DATA SEQUENCE PGAVPWTATQ ALNNSTLPYV VKLANQGLKA LETDDALAKG LNVQAHRLVH DATA SEQUENCE PAVQQVFPDL A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.404 176.300 0.174 0.000 1.140 1 M CA 0.000 55.406 55.300 0.176 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 E N 2.369 122.657 120.200 0.147 0.000 2.227 2 E HA 0.612 4.960 4.350 -0.002 0.000 0.282 2 E C -1.301 175.403 176.600 0.173 0.000 1.015 2 E CA -0.379 56.166 56.400 0.242 0.000 0.823 2 E CB 1.696 31.473 29.700 0.129 0.000 1.081 2 E HN 0.454 nan 8.360 nan 0.000 0.396 3 I N 1.765 122.489 120.570 0.258 0.000 2.498 3 I HA 0.379 4.547 4.170 -0.002 0.000 0.290 3 I C 0.208 176.448 176.117 0.206 0.000 1.032 3 I CA -0.677 60.710 61.300 0.145 0.000 1.073 3 I CB 2.180 40.223 38.000 0.072 0.000 1.251 3 I HN 0.480 nan 8.210 nan 0.000 0.426 4 G N 4.636 113.481 108.800 0.076 0.000 2.432 4 G HA2 0.691 4.649 3.960 -0.002 0.000 0.331 4 G HA3 0.691 4.649 3.960 -0.002 0.000 0.331 4 G C -1.256 173.592 174.900 -0.086 0.000 1.170 4 G CA -0.480 44.639 45.100 0.033 0.000 0.943 4 G HN 0.322 nan 8.290 nan 0.000 0.483 5 V N 3.113 122.966 119.914 -0.101 0.000 2.445 5 V HA 0.336 4.455 4.120 -0.002 0.000 0.283 5 V C -2.317 173.674 176.094 -0.173 0.000 1.014 5 V CA -1.280 60.926 62.300 -0.157 0.000 0.852 5 V CB 1.946 33.690 31.823 -0.132 0.000 1.021 5 V HN 0.590 nan 8.190 nan 0.000 0.435 6 P HA 0.289 nan 4.420 nan 0.000 0.279 6 P C -0.643 176.608 177.300 -0.082 0.000 1.252 6 P CA -0.665 62.332 63.100 -0.171 0.000 0.811 6 P CB 0.894 32.410 31.700 -0.307 0.000 1.035 7 K N 1.711 122.102 120.400 -0.014 0.000 2.326 7 K HA 0.068 4.387 4.320 -0.002 0.000 0.275 7 K C 0.037 176.656 176.600 0.031 0.000 1.018 7 K CA -0.238 56.057 56.287 0.014 0.000 0.962 7 K CB 0.308 32.828 32.500 0.034 0.000 0.953 7 K HN 0.341 nan 8.250 nan 0.000 0.475 8 E N 3.957 124.175 120.200 0.029 0.000 2.376 8 E HA -0.009 4.339 4.350 -0.002 0.000 0.266 8 E C 0.775 177.382 176.600 0.011 0.000 1.009 8 E CA 0.220 56.637 56.400 0.028 0.000 0.902 8 E CB 0.663 30.375 29.700 0.020 0.000 0.972 8 E HN 0.637 nan 8.360 nan 0.000 0.439 9 I N -0.496 120.091 120.570 0.028 0.000 4.139 9 I HA 0.234 4.402 4.170 -0.002 0.000 0.335 9 I C 0.872 176.975 176.117 -0.024 0.000 1.327 9 I CA -0.494 60.811 61.300 0.008 0.000 1.112 9 I CB 0.252 38.276 38.000 0.041 0.000 1.058 9 I HN 0.084 nan 8.210 nan 0.000 0.396 10 K N 3.146 123.532 120.400 -0.023 0.000 2.414 10 K HA 0.018 4.336 4.320 -0.002 0.000 0.272 10 K C 0.286 176.823 176.600 -0.104 0.000 0.993 10 K CA -0.048 56.214 56.287 -0.042 0.000 0.964 10 K CB 0.382 32.872 32.500 -0.017 0.000 0.925 10 K HN 0.287 nan 8.250 nan 0.000 0.487 11 N N 2.948 121.594 118.700 -0.090 0.000 2.447 11 N HA -0.096 4.643 4.740 -0.002 0.000 0.263 11 N C -0.690 174.702 175.510 -0.197 0.000 1.226 11 N CA 0.430 53.403 53.050 -0.128 0.000 0.906 11 N CB 0.367 38.808 38.487 -0.076 0.000 1.060 11 N HN 0.576 nan 8.380 nan 0.000 0.468 12 Q N -0.520 119.069 119.800 -0.351 0.000 2.465 12 Q HA -0.214 4.124 4.340 -0.002 0.000 0.248 12 Q C -0.938 174.740 176.000 -0.538 0.000 0.819 12 Q CA 0.937 56.467 55.803 -0.455 0.000 1.219 12 Q CB -1.482 27.055 28.738 -0.335 0.000 1.472 12 Q HN 0.736 nan 8.270 nan 0.000 0.630 13 E N -0.123 119.732 120.200 -0.575 0.000 2.109 13 E HA 0.457 4.806 4.350 -0.002 0.000 0.278 13 E C -0.229 176.051 176.600 -0.533 0.000 0.954 13 E CA -0.299 55.901 56.400 -0.335 0.000 0.779 13 E CB 0.172 29.791 29.700 -0.135 0.000 1.093 13 E HN 0.078 nan 8.360 nan 0.000 0.401 14 F N 2.285 122.281 119.950 0.076 0.000 2.706 14 F HA 0.365 4.891 4.527 -0.002 0.000 0.313 14 F C 0.983 176.846 175.800 0.105 0.000 1.096 14 F CA -0.407 57.641 58.000 0.081 0.000 1.219 14 F CB 0.340 39.383 39.000 0.073 0.000 1.051 14 F HN 0.161 nan 8.300 nan 0.000 0.568 15 R N 0.213 120.858 120.500 0.241 0.000 2.652 15 R HA 0.531 4.869 4.340 -0.002 0.000 0.271 15 R C -0.736 175.679 176.300 0.192 0.000 1.129 15 R CA -0.430 55.803 56.100 0.221 0.000 1.200 15 R CB 1.368 31.784 30.300 0.194 0.000 1.146 15 R HN -0.041 nan 8.270 nan 0.000 0.581 16 V N -0.002 120.033 119.914 0.202 0.000 2.925 16 V HA 0.366 4.485 4.120 -0.002 0.000 0.311 16 V C 0.965 177.128 176.094 0.116 0.000 1.104 16 V CA -0.116 62.281 62.300 0.162 0.000 0.954 16 V CB 1.861 33.818 31.823 0.223 0.000 1.022 16 V HN 0.891 nan 8.190 nan 0.000 0.427 17 G N 4.950 113.786 108.800 0.060 0.000 2.469 17 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.219 17 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.219 17 G C 0.348 175.265 174.900 0.028 0.000 1.150 17 G CA 1.045 46.166 45.100 0.036 0.000 0.763 17 G HN 0.610 nan 8.290 nan 0.000 0.561 18 L N 0.200 121.445 121.223 0.037 0.000 2.431 18 L HA 0.407 4.745 4.340 -0.002 0.000 0.266 18 L C 0.008 176.911 176.870 0.054 0.000 0.978 18 L CA -0.920 53.937 54.840 0.028 0.000 0.822 18 L CB 2.538 44.618 42.059 0.035 0.000 1.310 18 L HN 0.161 nan 8.230 nan 0.000 0.409 19 S N 1.193 116.822 115.700 -0.118 0.000 2.681 19 S HA 0.466 4.935 4.470 -0.002 0.000 0.270 19 S C -2.140 172.200 174.600 -0.433 0.000 1.209 19 S CA -1.136 56.772 58.200 -0.486 0.000 0.988 19 S CB 1.353 64.177 63.200 -0.626 0.000 1.006 19 S HN 0.379 nan 8.310 nan 0.000 0.558 20 P HA -0.021 nan 4.420 nan 0.000 0.217 20 P C 1.438 178.548 177.300 -0.317 0.000 1.150 20 P CA 1.318 64.032 63.100 -0.643 0.000 0.832 20 P CB -0.192 31.053 31.700 -0.760 0.000 0.787 21 S N -0.912 114.612 115.700 -0.293 0.000 2.399 21 S HA -0.110 4.358 4.470 -0.002 0.000 0.231 21 S C 2.052 176.580 174.600 -0.119 0.000 1.022 21 S CA 1.450 59.551 58.200 -0.165 0.000 0.983 21 S CB -1.028 62.087 63.200 -0.141 0.000 0.803 21 S HN 0.154 nan 8.310 nan 0.000 0.480 22 S N 1.177 116.801 115.700 -0.127 0.000 2.371 22 S HA -0.016 4.453 4.470 -0.002 0.000 0.224 22 S C 2.085 176.666 174.600 -0.033 0.000 1.029 22 S CA 0.856 59.015 58.200 -0.068 0.000 0.978 22 S CB -0.409 62.755 63.200 -0.061 0.000 0.833 22 S HN 0.328 nan 8.310 nan 0.000 0.466 23 V N 2.464 122.362 119.914 -0.027 0.000 2.252 23 V HA -0.265 3.854 4.120 -0.002 0.000 0.249 23 V C 2.531 178.621 176.094 -0.007 0.000 1.056 23 V CA 2.300 64.607 62.300 0.012 0.000 1.022 23 V CB -0.691 31.173 31.823 0.068 0.000 0.641 23 V HN 0.452 nan 8.190 nan 0.000 0.445 24 R N -0.155 120.325 120.500 -0.034 0.000 2.096 24 R HA -0.213 4.125 4.340 -0.002 0.000 0.240 24 R C 2.250 178.537 176.300 -0.023 0.000 1.139 24 R CA 2.430 58.509 56.100 -0.035 0.000 0.952 24 R CB -0.768 29.501 30.300 -0.052 0.000 0.854 24 R HN 0.510 nan 8.270 nan 0.000 0.436 25 T N 1.188 115.728 114.554 -0.022 0.000 2.788 25 T HA -0.098 4.251 4.350 -0.002 0.000 0.268 25 T C 1.524 176.233 174.700 0.016 0.000 1.044 25 T CA 1.102 63.196 62.100 -0.010 0.000 1.139 25 T CB -0.134 68.725 68.868 -0.014 0.000 0.867 25 T HN 0.073 nan 8.240 nan 0.000 0.454 26 L N 0.929 122.173 121.223 0.035 0.000 2.109 26 L HA 0.051 4.389 4.340 -0.002 0.000 0.207 26 L C 2.480 179.402 176.870 0.088 0.000 1.086 26 L CA 1.181 56.081 54.840 0.099 0.000 0.760 26 L CB -0.917 41.195 42.059 0.088 0.000 0.910 26 L HN 0.129 nan 8.230 nan 0.000 0.437 27 V N -0.716 119.214 119.914 0.027 0.000 2.358 27 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 27 V C 2.229 178.302 176.094 -0.035 0.000 1.047 27 V CA 1.336 63.632 62.300 -0.006 0.000 1.035 27 V CB -0.498 31.312 31.823 -0.022 0.000 0.658 27 V HN 0.448 nan 8.190 nan 0.000 0.452 28 E N 0.293 120.475 120.200 -0.029 0.000 2.401 28 E HA -0.092 4.256 4.350 -0.002 0.000 0.199 28 E C 1.776 178.337 176.600 -0.064 0.000 1.023 28 E CA 0.943 57.318 56.400 -0.041 0.000 0.859 28 E CB -0.165 29.517 29.700 -0.030 0.000 0.780 28 E HN 0.602 nan 8.360 nan 0.000 0.523 29 A N -0.403 122.366 122.820 -0.085 0.000 2.423 29 A HA 0.457 4.776 4.320 -0.002 0.000 0.246 29 A C 1.462 178.810 177.584 -0.392 0.000 1.278 29 A CA 0.577 52.516 52.037 -0.164 0.000 0.903 29 A CB 0.123 19.079 19.000 -0.072 0.000 0.997 29 A HN 0.299 nan 8.150 nan 0.000 0.510 30 G N -0.602 108.025 108.800 -0.289 0.000 2.475 30 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.209 30 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.209 30 G C 0.232 175.008 174.900 -0.206 0.000 1.127 30 G CA 0.059 44.992 45.100 -0.278 0.000 0.681 30 G HN 0.761 nan 8.290 nan 0.000 0.517 31 H N 1.253 120.326 119.070 0.005 0.000 3.058 31 H HA 0.432 4.986 4.556 -0.002 0.000 0.347 31 H C 0.610 175.935 175.328 -0.006 0.000 1.087 31 H CA 1.353 57.409 56.048 0.014 0.000 1.375 31 H CB 0.535 30.309 29.762 0.020 0.000 1.312 31 H HN 0.297 nan 8.280 nan 0.000 0.607 32 T N 1.906 116.544 114.554 0.140 0.000 2.841 32 T HA 0.469 4.818 4.350 -0.002 0.000 0.283 32 T C -0.962 173.680 174.700 -0.097 0.000 1.000 32 T CA -0.850 61.236 62.100 -0.024 0.000 0.977 32 T CB 0.594 69.436 68.868 -0.044 0.000 0.979 32 T HN 0.329 nan 8.240 nan 0.000 0.446 33 V N 5.608 125.334 119.914 -0.314 0.000 2.495 33 V HA 0.627 4.746 4.120 -0.002 0.000 0.298 33 V C -1.068 174.707 176.094 -0.532 0.000 1.031 33 V CA -0.795 61.362 62.300 -0.239 0.000 0.871 33 V CB 1.331 33.105 31.823 -0.080 0.000 0.988 33 V HN 0.821 nan 8.190 nan 0.000 0.432 34 F N 5.247 125.182 119.950 -0.025 0.000 2.449 34 F HA 0.711 5.236 4.527 -0.002 0.000 0.342 34 F C -0.220 175.527 175.800 -0.088 0.000 1.127 34 F CA -0.783 57.194 58.000 -0.039 0.000 0.975 34 F CB 1.662 40.648 39.000 -0.023 0.000 1.146 34 F HN 0.366 nan 8.300 nan 0.000 0.444 35 I N 2.458 123.026 120.570 -0.003 0.000 2.498 35 I HA 0.372 4.541 4.170 -0.002 0.000 0.290 35 I C -0.313 175.754 176.117 -0.083 0.000 1.032 35 I CA -0.416 60.808 61.300 -0.126 0.000 1.073 35 I CB 1.529 39.291 38.000 -0.396 0.000 1.251 35 I HN 0.697 nan 8.210 nan 0.000 0.426 36 E N 5.287 125.446 120.200 -0.068 0.000 2.384 36 E HA 0.106 4.454 4.350 -0.002 0.000 0.266 36 E C -0.558 176.022 176.600 -0.034 0.000 1.012 36 E CA -0.345 56.041 56.400 -0.022 0.000 0.901 36 E CB 0.631 30.329 29.700 -0.003 0.000 0.967 36 E HN 0.721 nan 8.360 nan 0.000 0.435 37 T N 5.061 119.618 114.554 0.005 0.000 2.939 37 T HA -0.100 4.249 4.350 -0.002 0.000 0.312 37 T C 0.365 175.086 174.700 0.036 0.000 1.064 37 T CA 0.103 62.217 62.100 0.025 0.000 1.136 37 T CB 0.343 69.235 68.868 0.041 0.000 1.035 37 T HN 0.668 nan 8.240 nan 0.000 0.538 38 Q N -1.074 118.763 119.800 0.062 0.000 2.305 38 Q HA -0.320 4.018 4.340 -0.002 0.000 0.203 38 Q C 1.695 177.749 176.000 0.090 0.000 0.663 38 Q CA 1.405 57.261 55.803 0.088 0.000 1.389 38 Q CB -2.313 26.472 28.738 0.078 0.000 1.566 38 Q HN 0.963 nan 8.270 nan 0.000 0.755 39 A N 0.042 122.885 122.820 0.038 0.000 1.948 39 A HA -0.003 4.316 4.320 -0.002 0.000 0.220 39 A C 2.115 179.773 177.584 0.123 0.000 1.177 39 A CA 2.295 54.348 52.037 0.028 0.000 0.636 39 A CB -0.747 18.206 19.000 -0.080 0.000 0.815 39 A HN 0.590 nan 8.150 nan 0.000 0.449 40 G N -1.247 107.685 108.800 0.219 0.000 2.777 40 G HA2 0.113 4.071 3.960 -0.002 0.000 0.211 40 G HA3 0.113 4.071 3.960 -0.002 0.000 0.211 40 G C 1.346 176.473 174.900 0.379 0.000 1.149 40 G CA 0.523 45.915 45.100 0.486 0.000 0.785 40 G HN 0.415 nan 8.290 nan 0.000 0.536 41 I N 1.461 122.189 120.570 0.262 0.000 2.248 41 I HA -0.146 4.022 4.170 -0.002 0.000 0.248 41 I C 2.797 178.998 176.117 0.141 0.000 1.107 41 I CA 1.425 62.835 61.300 0.183 0.000 1.373 41 I CB 0.106 38.193 38.000 0.146 0.000 1.055 41 I HN 0.226 nan 8.210 nan 0.000 0.418 42 G N -0.621 108.301 108.800 0.204 0.000 2.534 42 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.217 42 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.217 42 G C 1.482 176.457 174.900 0.125 0.000 1.128 42 G CA 0.589 45.825 45.100 0.227 0.000 0.784 42 G HN 0.500 nan 8.290 nan 0.000 0.542 43 A N -0.671 122.220 122.820 0.119 0.000 2.308 43 A HA 0.519 4.838 4.320 -0.002 0.000 0.217 43 A C 1.793 179.205 177.584 -0.286 0.000 1.216 43 A CA 1.121 53.158 52.037 0.000 0.000 0.864 43 A CB -0.124 18.949 19.000 0.123 0.000 0.902 43 A HN 1.446 nan 8.150 nan 0.000 0.499 44 G N -1.549 107.124 108.800 -0.212 0.000 2.131 44 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.223 44 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.223 44 G C -0.299 174.431 174.900 -0.284 0.000 0.990 44 G CA 0.025 44.974 45.100 -0.253 0.000 0.671 44 G HN 0.355 nan 8.290 nan 0.000 0.521 45 F N 1.491 121.558 119.950 0.196 0.000 2.347 45 F HA 0.772 5.297 4.527 -0.003 0.000 0.366 45 F C 0.698 176.609 175.800 0.185 0.000 1.107 45 F CA -1.053 57.029 58.000 0.137 0.000 1.058 45 F CB 1.268 40.328 39.000 0.099 0.000 1.236 45 F HN 0.336 nan 8.300 nan 0.000 0.456 46 A N 2.170 125.158 122.820 0.279 0.000 2.332 46 A HA 0.281 4.600 4.320 -0.002 0.000 0.258 46 A C 1.187 178.953 177.584 0.304 0.000 1.087 46 A CA -0.464 51.714 52.037 0.235 0.000 0.802 46 A CB 0.352 19.437 19.000 0.142 0.000 1.042 46 A HN 0.720 nan 8.150 nan 0.000 0.489 47 D N -0.023 120.542 120.400 0.274 0.000 2.158 47 D HA -0.211 4.428 4.640 -0.002 0.000 0.197 47 D C 1.824 178.258 176.300 0.222 0.000 0.995 47 D CA 1.874 56.045 54.000 0.285 0.000 0.846 47 D CB -0.204 40.691 40.800 0.159 0.000 0.941 47 D HN 0.769 nan 8.370 nan 0.000 0.456 48 Q N 0.633 120.518 119.800 0.142 0.000 2.077 48 Q HA -0.204 4.135 4.340 -0.002 0.000 0.206 48 Q C 1.169 177.209 176.000 0.068 0.000 0.989 48 Q CA 1.723 57.581 55.803 0.091 0.000 0.853 48 Q CB 0.051 28.830 28.738 0.069 0.000 0.907 48 Q HN 0.191 nan 8.270 nan 0.000 0.418 49 D N -0.526 119.903 120.400 0.049 0.000 2.182 49 D HA -0.174 4.465 4.640 -0.002 0.000 0.201 49 D C 1.652 177.862 176.300 -0.151 0.000 0.986 49 D CA 1.156 55.121 54.000 -0.057 0.000 0.847 49 D CB -0.403 40.351 40.800 -0.076 0.000 0.942 49 D HN 0.413 nan 8.370 nan 0.000 0.467 50 Y N 0.633 120.946 120.300 0.023 0.000 2.314 50 Y HA -0.094 4.455 4.550 -0.002 0.000 0.293 50 Y C 2.498 178.385 175.900 -0.021 0.000 1.129 50 Y CA 0.293 58.385 58.100 -0.013 0.000 1.201 50 Y CB -0.384 38.074 38.460 -0.003 0.000 0.999 50 Y HN -0.171 nan 8.280 nan 0.000 0.541 51 V N 0.027 120.019 119.914 0.129 0.000 2.307 51 V HA -0.306 3.813 4.120 -0.002 0.000 0.245 51 V C 2.084 178.193 176.094 0.025 0.000 1.045 51 V CA 1.916 64.256 62.300 0.066 0.000 1.024 51 V CB -0.681 31.177 31.823 0.059 0.000 0.651 51 V HN 0.425 nan 8.190 nan 0.000 0.449 52 Q N 0.063 119.870 119.800 0.011 0.000 2.197 52 Q HA -0.208 4.130 4.340 -0.002 0.000 0.207 52 Q C 2.253 178.242 176.000 -0.019 0.000 0.984 52 Q CA 1.780 57.579 55.803 -0.006 0.000 0.869 52 Q CB -0.392 28.338 28.738 -0.013 0.000 0.906 52 Q HN 0.683 nan 8.270 nan 0.000 0.426 53 A N -0.099 122.704 122.820 -0.027 0.000 2.123 53 A HA 0.240 4.559 4.320 -0.002 0.000 0.214 53 A C 1.565 179.136 177.584 -0.022 0.000 1.152 53 A CA 1.072 53.087 52.037 -0.037 0.000 0.728 53 A CB 0.055 19.013 19.000 -0.071 0.000 0.814 53 A HN 0.481 nan 8.150 nan 0.000 0.464 54 G N -2.625 106.166 108.800 -0.014 0.000 2.159 54 G HA2 0.238 4.197 3.960 -0.002 0.000 0.170 54 G HA3 0.238 4.197 3.960 -0.002 0.000 0.170 54 G C 0.240 175.105 174.900 -0.058 0.000 1.007 54 G CA 0.060 45.140 45.100 -0.032 0.000 0.672 54 G HN 1.376 nan 8.290 nan 0.000 0.507 55 A N 0.035 122.840 122.820 -0.025 0.000 2.316 55 A HA 0.748 5.066 4.320 -0.002 0.000 0.284 55 A C 0.369 177.895 177.584 -0.097 0.000 1.115 55 A CA -0.112 51.884 52.037 -0.069 0.000 0.812 55 A CB 0.501 19.523 19.000 0.037 0.000 1.064 55 A HN 0.401 nan 8.150 nan 0.000 0.489 56 Q N 0.963 120.631 119.800 -0.220 0.000 2.303 56 Q HA 0.411 4.750 4.340 -0.002 0.000 0.257 56 Q C -1.012 174.956 176.000 -0.053 0.000 0.941 56 Q CA -0.488 55.224 55.803 -0.151 0.000 0.931 56 Q CB 1.790 30.365 28.738 -0.271 0.000 1.215 56 Q HN 0.479 nan 8.270 nan 0.000 0.437 57 V N 4.016 123.935 119.914 0.009 0.000 2.432 57 V HA 0.172 4.291 4.120 -0.002 0.000 0.271 57 V C 0.069 176.199 176.094 0.061 0.000 1.046 57 V CA -0.366 61.949 62.300 0.024 0.000 0.945 57 V CB 1.350 33.196 31.823 0.038 0.000 0.992 57 V HN 0.504 nan 8.190 nan 0.000 0.471 58 V N 8.496 128.453 119.914 0.071 0.000 2.532 58 V HA 0.362 4.480 4.120 -0.002 0.000 0.295 58 V C -1.276 174.854 176.094 0.059 0.000 1.041 58 V CA -1.323 61.031 62.300 0.089 0.000 0.926 58 V CB 2.356 34.251 31.823 0.120 0.000 0.992 58 V HN 0.791 nan 8.190 nan 0.000 0.457 59 P HA 0.015 nan 4.420 nan 0.000 0.236 59 P C 0.166 177.496 177.300 0.049 0.000 1.177 59 P CA 0.634 63.763 63.100 0.049 0.000 0.773 59 P CB 0.363 32.090 31.700 0.045 0.000 0.878 60 S N -2.413 113.320 115.700 0.055 0.000 2.564 60 S HA 0.683 5.151 4.470 -0.002 0.000 0.274 60 S C 1.055 175.706 174.600 0.085 0.000 1.124 60 S CA -0.181 58.057 58.200 0.063 0.000 0.869 60 S CB 1.549 64.783 63.200 0.057 0.000 1.105 60 S HN -0.026 nan 8.310 nan 0.000 0.472 61 A N 1.947 124.835 122.820 0.113 0.000 1.972 61 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 61 A C 2.012 179.755 177.584 0.265 0.000 1.169 61 A CA 1.952 54.105 52.037 0.194 0.000 0.635 61 A CB -0.927 18.222 19.000 0.250 0.000 0.810 61 A HN 0.967 nan 8.150 nan 0.000 0.446 62 K N -0.059 120.446 120.400 0.175 0.000 2.103 62 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 62 K C 1.083 177.758 176.600 0.126 0.000 1.048 62 K CA 1.798 58.174 56.287 0.148 0.000 0.930 62 K CB -0.193 32.349 32.500 0.070 0.000 0.716 62 K HN 0.435 nan 8.250 nan 0.000 0.444 63 D N -0.062 120.387 120.400 0.083 0.000 2.264 63 D HA -0.099 4.540 4.640 -0.002 0.000 0.208 63 D C 1.524 177.835 176.300 0.019 0.000 0.966 63 D CA 1.152 55.171 54.000 0.033 0.000 0.864 63 D CB 0.188 41.010 40.800 0.037 0.000 0.933 63 D HN 0.419 nan 8.370 nan 0.000 0.499 64 A N -0.507 122.350 122.820 0.062 0.000 2.044 64 A HA 0.011 4.329 4.320 -0.002 0.000 0.213 64 A C 1.812 179.379 177.584 -0.027 0.000 1.169 64 A CA -0.028 52.011 52.037 0.003 0.000 0.724 64 A CB -0.671 18.305 19.000 -0.041 0.000 0.840 64 A HN 0.166 nan 8.150 nan 0.000 0.463 65 W N 1.039 122.331 121.300 -0.014 0.000 2.770 65 W HA -0.026 4.633 4.660 -0.002 0.000 0.256 65 W C 2.251 178.750 176.519 -0.033 0.000 1.291 65 W CA 1.097 58.434 57.345 -0.014 0.000 1.396 65 W CB 0.257 29.714 29.460 -0.004 0.000 1.114 65 W HN 0.435 nan 8.180 nan 0.000 0.637 66 S N 0.487 116.293 115.700 0.177 0.000 2.727 66 S HA 0.114 4.583 4.470 -0.002 0.000 0.226 66 S C 0.725 175.317 174.600 -0.013 0.000 0.963 66 S CA -0.014 58.224 58.200 0.063 0.000 0.950 66 S CB -0.355 62.847 63.200 0.003 0.000 0.779 66 S HN -0.048 nan 8.310 nan 0.000 0.532 67 R N 1.338 121.828 120.500 -0.017 0.000 2.700 67 R HA 0.385 4.723 4.340 -0.002 0.000 0.253 67 R C 1.131 177.428 176.300 -0.006 0.000 1.091 67 R CA -0.523 55.545 56.100 -0.053 0.000 1.104 67 R CB 0.222 30.476 30.300 -0.076 0.000 1.202 67 R HN 0.410 nan 8.270 nan 0.000 0.532 68 E N 0.339 120.534 120.200 -0.008 0.000 2.150 68 E HA -0.071 4.277 4.350 -0.002 0.000 0.193 68 E C 0.492 177.091 176.600 -0.002 0.000 0.985 68 E CA 0.976 57.376 56.400 -0.000 0.000 0.814 68 E CB 0.263 29.963 29.700 0.000 0.000 0.752 68 E HN 0.292 nan 8.360 nan 0.000 0.466 69 M N 1.396 120.993 119.600 -0.004 0.000 2.263 69 M HA 0.290 4.769 4.480 -0.002 0.000 0.295 69 M C -1.824 174.458 176.300 -0.029 0.000 1.028 69 M CA -0.569 54.724 55.300 -0.012 0.000 0.921 69 M CB 2.417 35.007 32.600 -0.017 0.000 1.601 69 M HN -0.237 nan 8.290 nan 0.000 0.440 70 V N 5.206 125.085 119.914 -0.059 0.000 2.417 70 V HA 0.547 4.665 4.120 -0.002 0.000 0.291 70 V C -0.748 175.271 176.094 -0.124 0.000 1.024 70 V CA -0.694 61.501 62.300 -0.174 0.000 0.861 70 V CB 1.874 33.476 31.823 -0.368 0.000 0.985 70 V HN 0.642 nan 8.190 nan 0.000 0.436 71 V N 5.878 125.723 119.914 -0.115 0.000 2.378 71 V HA 0.551 4.670 4.120 -0.002 0.000 0.288 71 V C 0.019 176.053 176.094 -0.101 0.000 1.016 71 V CA -0.615 61.660 62.300 -0.042 0.000 0.840 71 V CB 1.461 33.308 31.823 0.039 0.000 0.994 71 V HN 0.868 nan 8.190 nan 0.000 0.431 72 K N 2.639 122.970 120.400 -0.115 0.000 2.372 72 K HA 0.677 4.995 4.320 -0.002 0.000 0.251 72 K C 0.095 176.694 176.600 -0.001 0.000 1.055 72 K CA -0.765 55.469 56.287 -0.088 0.000 0.879 72 K CB 2.519 34.942 32.500 -0.129 0.000 1.384 72 K HN 0.216 nan 8.250 nan 0.000 0.465 73 V N 0.071 120.029 119.914 0.074 0.000 2.627 73 V HA 0.088 4.206 4.120 -0.002 0.000 0.239 73 V C 0.379 176.633 176.094 0.267 0.000 1.077 73 V CA 0.881 63.308 62.300 0.213 0.000 1.103 73 V CB -0.035 31.917 31.823 0.216 0.000 0.802 73 V HN 0.470 nan 8.190 nan 0.000 0.482 74 K N 1.310 121.815 120.400 0.176 0.000 2.177 74 K HA 0.349 4.667 4.320 -0.002 0.000 0.238 74 K C 0.183 176.871 176.600 0.146 0.000 1.015 74 K CA -0.717 55.679 56.287 0.180 0.000 0.922 74 K CB 0.349 32.923 32.500 0.123 0.000 1.127 74 K HN 0.398 nan 8.250 nan 0.000 0.469 75 E N 1.435 121.731 120.200 0.161 0.000 2.404 75 E HA 0.174 4.523 4.350 -0.002 0.000 0.261 75 E C -2.294 174.422 176.600 0.193 0.000 1.074 75 E CA -1.627 54.870 56.400 0.161 0.000 0.917 75 E CB -0.328 29.470 29.700 0.164 0.000 0.965 75 E HN 0.135 nan 8.360 nan 0.000 0.433 76 P HA 0.143 nan 4.420 nan 0.000 0.269 76 P C -0.572 176.911 177.300 0.305 0.000 1.209 76 P CA 0.078 63.376 63.100 0.330 0.000 0.776 76 P CB 0.463 32.367 31.700 0.340 0.000 0.876 77 L N 4.624 125.982 121.223 0.224 0.000 2.334 77 L HA 0.392 4.730 4.340 -0.002 0.000 0.270 77 L C -1.400 175.319 176.870 -0.253 0.000 1.018 77 L CA -2.424 52.450 54.840 0.056 0.000 0.811 77 L CB 1.413 43.472 42.059 -0.001 0.000 1.271 77 L HN 0.186 nan 8.230 nan 0.000 0.443 78 P HA -0.270 nan 4.420 nan 0.000 0.217 78 P C 1.354 178.256 177.300 -0.663 0.000 1.158 78 P CA 1.923 64.194 63.100 -1.381 0.000 0.887 78 P CB 0.138 31.404 31.700 -0.724 0.000 0.792 79 A N -0.210 122.413 122.820 -0.328 0.000 2.042 79 A HA -0.264 4.055 4.320 -0.002 0.000 0.222 79 A C 1.745 179.242 177.584 -0.145 0.000 1.167 79 A CA 1.925 53.855 52.037 -0.179 0.000 0.649 79 A CB -1.130 17.809 19.000 -0.102 0.000 0.809 79 A HN 0.385 nan 8.150 nan 0.000 0.457 80 E N -2.034 118.085 120.200 -0.135 0.000 2.481 80 E HA 0.065 4.413 4.350 -0.002 0.000 0.198 80 E C 0.877 177.339 176.600 -0.231 0.000 1.027 80 E CA -0.283 55.983 56.400 -0.222 0.000 0.900 80 E CB -0.067 29.509 29.700 -0.206 0.000 0.993 80 E HN 0.629 nan 8.360 nan 0.000 0.482 81 Y N 2.010 122.146 120.300 -0.274 0.000 2.256 81 Y HA -0.175 4.374 4.550 -0.002 0.000 0.288 81 Y C 1.536 177.276 175.900 -0.267 0.000 1.155 81 Y CA 0.869 58.820 58.100 -0.248 0.000 1.203 81 Y CB -0.238 38.135 38.460 -0.145 0.000 0.980 81 Y HN 0.058 nan 8.280 nan 0.000 0.530 82 D N -0.878 119.480 120.400 -0.071 0.000 2.349 82 D HA 0.038 4.677 4.640 -0.002 0.000 0.224 82 D C 1.750 177.944 176.300 -0.177 0.000 1.029 82 D CA 0.462 54.400 54.000 -0.104 0.000 0.879 82 D CB -0.083 40.679 40.800 -0.065 0.000 0.906 82 D HN 0.316 nan 8.370 nan 0.000 0.528 83 L N -0.529 120.490 121.223 -0.339 0.000 2.513 83 L HA 0.202 4.540 4.340 -0.002 0.000 0.222 83 L C 0.998 177.648 176.870 -0.366 0.000 1.096 83 L CA 0.093 54.699 54.840 -0.390 0.000 0.857 83 L CB -0.071 41.583 42.059 -0.676 0.000 1.026 83 L HN -0.108 nan 8.230 nan 0.000 0.469 84 M N 0.435 119.768 119.600 -0.446 0.000 2.240 84 M HA 0.155 4.634 4.480 -0.002 0.000 0.333 84 M C -0.260 175.996 176.300 -0.074 0.000 1.110 84 M CA 0.686 55.846 55.300 -0.234 0.000 1.173 84 M CB 0.505 32.951 32.600 -0.256 0.000 1.458 84 M HN 0.069 nan 8.290 nan 0.000 0.458 85 Q N 0.741 120.547 119.800 0.011 0.000 2.433 85 Q HA 0.344 4.683 4.340 -0.002 0.000 0.279 85 Q C -0.169 175.827 176.000 -0.007 0.000 1.105 85 Q CA -0.837 54.968 55.803 0.004 0.000 0.815 85 Q CB 1.772 30.527 28.738 0.028 0.000 1.403 85 Q HN 0.473 nan 8.270 nan 0.000 0.435 86 K N 0.569 120.959 120.400 -0.017 0.000 2.152 86 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 86 K C 0.490 177.066 176.600 -0.041 0.000 1.048 86 K CA 1.596 57.864 56.287 -0.033 0.000 0.933 86 K CB 0.239 32.730 32.500 -0.014 0.000 0.721 86 K HN 0.483 nan 8.250 nan 0.000 0.447 87 D N -0.072 120.316 120.400 -0.020 0.000 2.501 87 D HA 0.022 4.661 4.640 -0.002 0.000 0.224 87 D C -0.296 175.996 176.300 -0.014 0.000 1.202 87 D CA 0.001 53.988 54.000 -0.023 0.000 0.829 87 D CB 0.445 41.236 40.800 -0.015 0.000 1.023 87 D HN 0.278 nan 8.370 nan 0.000 0.499 88 Q N 0.551 120.352 119.800 0.001 0.000 2.524 88 Q HA 0.286 4.625 4.340 -0.002 0.000 0.246 88 Q C 0.077 176.077 176.000 -0.001 0.000 1.063 88 Q CA 0.266 56.080 55.803 0.017 0.000 0.945 88 Q CB 1.588 30.366 28.738 0.067 0.000 1.292 88 Q HN 0.151 nan 8.270 nan 0.000 0.518 89 L N 2.135 123.356 121.223 -0.004 0.000 2.313 89 L HA 0.411 4.749 4.340 -0.002 0.000 0.283 89 L C -1.032 175.840 176.870 0.005 0.000 1.013 89 L CA -0.839 53.987 54.840 -0.024 0.000 0.816 89 L CB 1.311 43.339 42.059 -0.053 0.000 1.236 89 L HN 0.409 nan 8.230 nan 0.000 0.419 90 L N 4.303 125.536 121.223 0.016 0.000 2.333 90 L HA 0.581 4.920 4.340 -0.002 0.000 0.280 90 L C -1.494 175.422 176.870 0.076 0.000 1.004 90 L CA -0.030 54.836 54.840 0.043 0.000 0.820 90 L CB 1.491 43.594 42.059 0.074 0.000 1.247 90 L HN 0.318 nan 8.230 nan 0.000 0.416 91 F N 4.842 124.691 119.950 -0.168 0.000 2.577 91 F HA 0.745 5.271 4.527 -0.002 0.000 0.344 91 F C -0.279 175.182 175.800 -0.566 0.000 1.145 91 F CA -0.168 57.672 58.000 -0.267 0.000 0.996 91 F CB 1.282 40.221 39.000 -0.101 0.000 1.248 91 F HN 0.676 nan 8.300 nan 0.000 0.447 92 T N 3.639 117.647 114.554 -0.910 0.000 2.654 92 T HA 0.362 4.710 4.350 -0.002 0.000 0.303 92 T C -1.954 172.132 174.700 -1.023 0.000 1.656 92 T CA -0.372 60.963 62.100 -1.275 0.000 0.971 92 T CB 0.364 68.994 68.868 -0.397 0.000 1.811 92 T HN 0.096 nan 8.240 nan 0.000 0.483 93 Y N 2.094 122.140 120.300 -0.424 0.000 2.359 93 Y HA 0.450 4.998 4.550 -0.003 0.000 0.334 93 Y C 1.104 177.012 175.900 0.012 0.000 1.058 93 Y CA -0.266 57.794 58.100 -0.066 0.000 1.244 93 Y CB 0.642 39.212 38.460 0.184 0.000 1.187 93 Y HN 0.444 nan 8.280 nan 0.000 0.510 94 L N 1.144 122.467 121.223 0.165 0.000 2.515 94 L HA 0.115 4.454 4.340 -0.002 0.000 0.202 94 L C 0.052 177.058 176.870 0.227 0.000 1.056 94 L CA -0.110 54.816 54.840 0.142 0.000 0.847 94 L CB -0.110 41.976 42.059 0.045 0.000 1.131 94 L HN 0.693 nan 8.230 nan 0.000 0.484 95 H N -0.165 118.946 119.070 0.069 0.000 2.756 95 H HA -0.149 4.405 4.556 -0.003 0.000 0.315 95 H C 1.152 176.519 175.328 0.066 0.000 1.210 95 H CA 0.240 56.319 56.048 0.051 0.000 1.150 95 H CB -1.786 28.002 29.762 0.044 0.000 1.463 95 H HN 0.183 nan 8.280 nan 0.000 0.427 96 L N -0.973 120.324 121.223 0.124 0.000 2.079 96 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 96 L C 2.554 179.557 176.870 0.221 0.000 1.081 96 L CA 1.433 56.377 54.840 0.172 0.000 0.752 96 L CB -0.419 41.730 42.059 0.150 0.000 0.896 96 L HN 0.662 nan 8.230 nan 0.000 0.433 97 A N -0.437 122.422 122.820 0.065 0.000 2.277 97 A HA 0.112 4.431 4.320 -0.002 0.000 0.208 97 A C 1.927 179.532 177.584 0.035 0.000 1.202 97 A CA 1.378 53.352 52.037 -0.104 0.000 0.762 97 A CB -0.472 18.440 19.000 -0.147 0.000 0.770 97 A HN 0.442 nan 8.150 nan 0.000 0.487 98 A N -1.972 120.954 122.820 0.176 0.000 2.456 98 A HA 0.663 4.981 4.320 -0.002 0.000 0.237 98 A C 0.904 178.616 177.584 0.214 0.000 1.217 98 A CA 0.710 52.854 52.037 0.177 0.000 0.962 98 A CB 0.258 19.332 19.000 0.123 0.000 1.079 98 A HN 1.140 nan 8.150 nan 0.000 0.536 99 A N 0.129 123.110 122.820 0.268 0.000 2.893 99 A HA 0.521 4.839 4.320 -0.002 0.000 0.333 99 A C 0.981 178.633 177.584 0.112 0.000 1.152 99 A CA -0.474 51.668 52.037 0.175 0.000 0.782 99 A CB 0.125 19.212 19.000 0.146 0.000 1.108 99 A HN 0.207 nan 8.150 nan 0.000 0.469 100 R N 0.794 121.276 120.500 -0.031 0.000 2.094 100 R HA -0.195 4.143 4.340 -0.002 0.000 0.239 100 R C 1.367 177.514 176.300 -0.254 0.000 1.137 100 R CA 2.410 58.232 56.100 -0.464 0.000 0.943 100 R CB 0.008 30.045 30.300 -0.439 0.000 0.850 100 R HN 0.877 nan 8.270 nan 0.000 0.433 101 E N 0.219 120.363 120.200 -0.093 0.000 2.077 101 E HA -0.207 4.141 4.350 -0.002 0.000 0.193 101 E C 1.870 178.472 176.600 0.003 0.000 0.989 101 E CA 1.195 57.583 56.400 -0.020 0.000 0.800 101 E CB -0.192 29.544 29.700 0.059 0.000 0.746 101 E HN 0.091 nan 8.360 nan 0.000 0.452 102 L N 0.747 122.000 121.223 0.050 0.000 2.017 102 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 102 L C 2.064 178.898 176.870 -0.059 0.000 1.073 102 L CA 2.079 56.930 54.840 0.018 0.000 0.745 102 L CB -1.054 41.064 42.059 0.099 0.000 0.894 102 L HN 0.084 nan 8.230 nan 0.000 0.432 103 T N -0.501 114.043 114.554 -0.016 0.000 2.720 103 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 103 T C 1.758 176.424 174.700 -0.057 0.000 1.037 103 T CA 1.896 63.993 62.100 -0.005 0.000 1.144 103 T CB -0.228 68.674 68.868 0.057 0.000 0.864 103 T HN 0.457 nan 8.240 nan 0.000 0.444 104 E N 0.330 120.468 120.200 -0.103 0.000 2.047 104 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 104 E C 2.603 179.148 176.600 -0.092 0.000 0.987 104 E CA 0.625 56.971 56.400 -0.090 0.000 0.799 104 E CB -0.060 29.580 29.700 -0.099 0.000 0.752 104 E HN 0.194 nan 8.360 nan 0.000 0.449 105 Q N 0.487 120.197 119.800 -0.151 0.000 2.077 105 Q HA -0.183 4.155 4.340 -0.002 0.000 0.206 105 Q C 2.217 178.074 176.000 -0.239 0.000 0.989 105 Q CA 1.421 57.066 55.803 -0.264 0.000 0.853 105 Q CB -0.236 28.144 28.738 -0.596 0.000 0.907 105 Q HN 0.356 nan 8.270 nan 0.000 0.418 106 L N -0.929 120.178 121.223 -0.194 0.000 2.217 106 L HA -0.102 4.237 4.340 -0.002 0.000 0.211 106 L C 2.530 179.342 176.870 -0.096 0.000 1.107 106 L CA 0.540 55.296 54.840 -0.140 0.000 0.783 106 L CB -0.387 41.618 42.059 -0.090 0.000 0.919 106 L HN 0.193 nan 8.230 nan 0.000 0.442 107 M N -0.237 119.331 119.600 -0.053 0.000 2.099 107 M HA -0.147 4.331 4.480 -0.002 0.000 0.262 107 M C 2.555 178.918 176.300 0.105 0.000 1.067 107 M CA 1.712 57.019 55.300 0.012 0.000 1.124 107 M CB -0.221 32.399 32.600 0.033 0.000 1.353 107 M HN 0.179 nan 8.290 nan 0.000 0.410 108 R N -0.209 120.327 120.500 0.061 0.000 2.088 108 R HA -0.133 4.205 4.340 -0.002 0.000 0.232 108 R C 1.999 178.387 176.300 0.146 0.000 1.136 108 R CA 1.833 58.004 56.100 0.118 0.000 0.926 108 R CB -1.571 28.738 30.300 0.015 0.000 0.837 108 R HN 0.217 nan 8.270 nan 0.000 0.429 109 V N 0.453 120.359 119.914 -0.012 0.000 2.278 109 V HA -0.195 3.924 4.120 -0.002 0.000 0.251 109 V C 1.904 177.898 176.094 -0.167 0.000 1.062 109 V CA 2.316 64.582 62.300 -0.057 0.000 1.038 109 V CB -1.227 30.533 31.823 -0.105 0.000 0.646 109 V HN 0.871 nan 8.190 nan 0.000 0.447 110 G N -0.452 108.119 108.800 -0.382 0.000 2.159 110 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.227 110 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.227 110 G C -0.045 174.662 174.900 -0.320 0.000 0.986 110 G CA 0.078 44.755 45.100 -0.706 0.000 0.651 110 G HN 0.683 nan 8.290 nan 0.000 0.523 111 L N -0.357 120.759 121.223 -0.180 0.000 2.470 111 L HA 0.854 5.193 4.340 -0.002 0.000 0.243 111 L C 0.831 177.648 176.870 -0.089 0.000 1.227 111 L CA -0.025 54.756 54.840 -0.098 0.000 0.824 111 L CB -0.300 41.736 42.059 -0.039 0.000 1.175 111 L HN 0.468 nan 8.230 nan 0.000 0.503 112 T N -1.399 113.120 114.554 -0.058 0.000 2.794 112 T HA 0.813 5.162 4.350 -0.002 0.000 0.280 112 T C -0.499 174.180 174.700 -0.036 0.000 0.987 112 T CA -0.136 61.933 62.100 -0.051 0.000 0.993 112 T CB 0.875 69.711 68.868 -0.053 0.000 0.939 112 T HN 1.063 nan 8.240 nan 0.000 0.449 113 A N 5.561 128.366 122.820 -0.026 0.000 2.330 113 A HA 0.750 5.068 4.320 -0.002 0.000 0.313 113 A C -0.216 177.363 177.584 -0.009 0.000 1.124 113 A CA -0.966 51.065 52.037 -0.009 0.000 0.774 113 A CB 0.693 19.694 19.000 0.001 0.000 1.198 113 A HN 0.911 nan 8.150 nan 0.000 0.465 114 I N 2.283 122.854 120.570 0.003 0.000 2.362 114 I HA 0.515 4.684 4.170 -0.002 0.000 0.289 114 I C 0.486 176.672 176.117 0.115 0.000 0.994 114 I CA -0.418 60.899 61.300 0.028 0.000 1.158 114 I CB 1.567 39.509 38.000 -0.096 0.000 1.315 114 I HN 0.683 nan 8.210 nan 0.000 0.451 115 A N 5.192 128.032 122.820 0.034 0.000 2.301 115 A HA 0.412 4.731 4.320 -0.002 0.000 0.298 115 A C 0.301 177.893 177.584 0.014 0.000 1.185 115 A CA -0.343 51.666 52.037 -0.047 0.000 0.830 115 A CB 0.345 19.291 19.000 -0.090 0.000 1.112 115 A HN 0.643 nan 8.150 nan 0.000 0.508 116 Y N 1.425 121.611 120.300 -0.191 0.000 2.165 116 Y HA -0.213 4.336 4.550 -0.001 0.000 0.286 116 Y C 2.525 178.347 175.900 -0.131 0.000 1.155 116 Y CA 1.967 59.861 58.100 -0.344 0.000 1.164 116 Y CB -0.208 37.717 38.460 -0.892 0.000 0.978 116 Y HN 0.840 nan 8.280 nan 0.000 0.513 117 E N 0.079 120.361 120.200 0.137 0.000 2.478 117 E HA -0.108 4.241 4.350 -0.002 0.000 0.198 117 E C 1.154 177.746 176.600 -0.014 0.000 1.046 117 E CA 1.552 58.008 56.400 0.094 0.000 0.870 117 E CB -0.677 29.024 29.700 0.002 0.000 0.818 117 E HN 0.563 nan 8.360 nan 0.000 0.527 118 T N -2.334 112.190 114.554 -0.050 0.000 3.003 118 T HA 0.226 4.575 4.350 -0.002 0.000 0.261 118 T C 0.708 175.406 174.700 -0.005 0.000 1.003 118 T CA -0.294 61.760 62.100 -0.078 0.000 0.917 118 T CB 0.052 68.736 68.868 -0.307 0.000 1.084 118 T HN -0.058 nan 8.240 nan 0.000 0.522 119 V N 3.200 123.109 119.914 -0.008 0.000 2.434 119 V HA 0.262 4.380 4.120 -0.002 0.000 0.281 119 V C 0.227 176.311 176.094 -0.017 0.000 1.005 119 V CA 0.156 62.432 62.300 -0.040 0.000 1.089 119 V CB -0.207 31.532 31.823 -0.139 0.000 0.978 119 V HN 0.613 nan 8.190 nan 0.000 0.474 120 E N 5.990 126.197 120.200 0.012 0.000 2.293 120 E HA 0.569 4.918 4.350 -0.002 0.000 0.270 120 E C -1.193 175.430 176.600 0.039 0.000 0.879 120 E CA -0.874 55.544 56.400 0.031 0.000 0.756 120 E CB 1.863 31.589 29.700 0.043 0.000 1.208 120 E HN 0.508 nan 8.360 nan 0.000 0.428 121 L N 3.743 124.992 121.223 0.044 0.000 2.469 121 L HA 0.316 4.655 4.340 -0.002 0.000 0.253 121 L C -1.610 175.281 176.870 0.035 0.000 1.143 121 L CA -2.064 52.804 54.840 0.047 0.000 0.804 121 L CB 0.389 42.479 42.059 0.051 0.000 1.214 121 L HN 0.547 nan 8.230 nan 0.000 0.476 122 P HA -0.136 nan 4.420 nan 0.000 0.216 122 P C 0.585 177.897 177.300 0.019 0.000 1.150 122 P CA 1.217 64.331 63.100 0.023 0.000 0.843 122 P CB -0.021 31.692 31.700 0.021 0.000 0.787 123 N N -0.891 117.821 118.700 0.019 0.000 2.520 123 N HA -0.093 4.646 4.740 -0.002 0.000 0.185 123 N C 0.735 176.255 175.510 0.017 0.000 1.068 123 N CA 0.439 53.497 53.050 0.014 0.000 0.911 123 N CB -0.726 37.767 38.487 0.011 0.000 0.961 123 N HN 0.084 nan 8.380 nan 0.000 0.446 124 R N -0.255 120.259 120.500 0.022 0.000 3.908 124 R HA -0.162 4.176 4.340 -0.002 0.000 0.381 124 R C -0.866 175.449 176.300 0.026 0.000 1.135 124 R CA 0.730 56.845 56.100 0.025 0.000 0.990 124 R CB -2.156 28.157 30.300 0.022 0.000 1.557 124 R HN 0.501 nan 8.270 nan 0.000 0.535 125 S N 0.003 115.719 115.700 0.026 0.000 2.592 125 S HA 0.458 4.926 4.470 -0.002 0.000 0.271 125 S C 0.533 175.154 174.600 0.034 0.000 1.326 125 S CA -0.717 57.499 58.200 0.028 0.000 1.024 125 S CB 1.399 64.614 63.200 0.025 0.000 0.921 125 S HN 0.280 nan 8.310 nan 0.000 0.527 126 L N 3.105 124.350 121.223 0.036 0.000 2.426 126 L HA 0.328 4.666 4.340 -0.002 0.000 0.255 126 L C -1.521 175.374 176.870 0.042 0.000 1.080 126 L CA -2.023 52.839 54.840 0.038 0.000 0.960 126 L CB 1.119 43.204 42.059 0.043 0.000 1.326 126 L HN 0.584 nan 8.230 nan 0.000 0.441 127 P HA -0.180 nan 4.420 nan 0.000 0.220 127 P C 1.144 178.465 177.300 0.035 0.000 1.144 127 P CA 1.319 64.451 63.100 0.053 0.000 0.800 127 P CB 0.349 32.107 31.700 0.097 0.000 0.772 128 L N -2.254 118.975 121.223 0.011 0.000 2.607 128 L HA 0.175 4.514 4.340 -0.002 0.000 0.228 128 L C 2.308 179.217 176.870 0.065 0.000 1.123 128 L CA 0.032 54.845 54.840 -0.045 0.000 0.890 128 L CB -0.251 41.693 42.059 -0.192 0.000 1.103 128 L HN -0.066 nan 8.230 nan 0.000 0.468 129 L N -0.641 120.647 121.223 0.109 0.000 2.388 129 L HA -0.025 4.314 4.340 -0.002 0.000 0.209 129 L C 2.751 179.677 176.870 0.094 0.000 1.061 129 L CA 0.956 55.885 54.840 0.149 0.000 0.834 129 L CB -0.083 42.047 42.059 0.118 0.000 1.029 129 L HN 0.348 nan 8.230 nan 0.000 0.473 130 T N -1.081 113.513 114.554 0.066 0.000 2.685 130 T HA -0.150 4.199 4.350 -0.002 0.000 0.268 130 T C -0.481 174.249 174.700 0.051 0.000 1.034 130 T CA 1.349 63.480 62.100 0.053 0.000 1.149 130 T CB -1.674 67.219 68.868 0.042 0.000 0.860 130 T HN 0.112 nan 8.240 nan 0.000 0.449 131 P HA -0.005 nan 4.420 nan 0.000 0.216 131 P C 1.805 179.137 177.300 0.053 0.000 1.150 131 P CA 1.141 64.265 63.100 0.039 0.000 0.837 131 P CB -0.184 31.529 31.700 0.021 0.000 0.786 132 M N -1.201 118.443 119.600 0.073 0.000 2.288 132 M HA -0.014 4.464 4.480 -0.002 0.000 0.266 132 M C 1.947 178.285 176.300 0.063 0.000 1.072 132 M CA 1.457 56.801 55.300 0.074 0.000 1.132 132 M CB -1.678 30.970 32.600 0.079 0.000 1.386 132 M HN -0.100 nan 8.290 nan 0.000 0.432 133 S N 1.200 116.936 115.700 0.060 0.000 2.383 133 S HA -0.035 4.434 4.470 -0.002 0.000 0.227 133 S C 2.030 176.664 174.600 0.057 0.000 1.026 133 S CA 1.019 59.253 58.200 0.058 0.000 0.981 133 S CB -0.391 62.842 63.200 0.056 0.000 0.818 133 S HN 0.394 nan 8.310 nan 0.000 0.472 134 I N 1.525 122.126 120.570 0.053 0.000 2.163 134 I HA -0.199 3.969 4.170 -0.002 0.000 0.243 134 I C 2.116 178.260 176.117 0.044 0.000 1.085 134 I CA 1.327 62.656 61.300 0.049 0.000 1.347 134 I CB -0.408 37.618 38.000 0.043 0.000 1.044 134 I HN 0.244 nan 8.210 nan 0.000 0.408 135 I N 0.588 121.186 120.570 0.046 0.000 2.226 135 I HA -0.272 3.896 4.170 -0.002 0.000 0.245 135 I C 2.790 178.929 176.117 0.038 0.000 1.100 135 I CA 1.254 62.578 61.300 0.041 0.000 1.374 135 I CB -0.506 37.527 38.000 0.055 0.000 1.057 135 I HN 0.193 nan 8.210 nan 0.000 0.413 136 A N 1.033 123.889 122.820 0.059 0.000 1.902 136 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 136 A C 2.439 180.055 177.584 0.054 0.000 1.181 136 A CA 1.894 53.977 52.037 0.076 0.000 0.623 136 A CB -1.392 17.663 19.000 0.091 0.000 0.818 136 A HN 0.458 nan 8.150 nan 0.000 0.443 137 G N -0.491 108.338 108.800 0.048 0.000 2.446 137 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.217 137 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.217 137 G C 1.771 176.680 174.900 0.015 0.000 1.168 137 G CA 0.933 46.059 45.100 0.043 0.000 0.771 137 G HN 0.570 nan 8.290 nan 0.000 0.551 138 R N -0.293 120.208 120.500 0.002 0.000 2.096 138 R HA 0.099 4.438 4.340 -0.002 0.000 0.235 138 R C 2.606 178.844 176.300 -0.103 0.000 1.127 138 R CA 0.812 56.895 56.100 -0.029 0.000 0.968 138 R CB -0.402 29.888 30.300 -0.016 0.000 0.861 138 R HN 0.325 nan 8.270 nan 0.000 0.440 139 L N 0.702 121.836 121.223 -0.149 0.000 2.217 139 L HA -0.129 4.210 4.340 -0.002 0.000 0.211 139 L C 2.563 179.185 176.870 -0.413 0.000 1.107 139 L CA 1.101 55.708 54.840 -0.388 0.000 0.783 139 L CB -0.464 41.341 42.059 -0.423 0.000 0.919 139 L HN 0.300 nan 8.230 nan 0.000 0.442 140 S N -0.585 115.047 115.700 -0.114 0.000 2.387 140 S HA -0.170 4.298 4.470 -0.002 0.000 0.230 140 S C 1.851 176.437 174.600 -0.023 0.000 1.035 140 S CA 1.403 59.614 58.200 0.019 0.000 1.014 140 S CB -0.859 62.381 63.200 0.068 0.000 0.836 140 S HN 0.202 nan 8.310 nan 0.000 0.466 141 V N 2.028 121.902 119.914 -0.067 0.000 2.548 141 V HA -0.131 3.988 4.120 -0.002 0.000 0.249 141 V C 2.896 178.940 176.094 -0.084 0.000 1.055 141 V CA 1.919 64.187 62.300 -0.055 0.000 1.065 141 V CB -0.981 30.815 31.823 -0.046 0.000 0.681 141 V HN 0.594 nan 8.190 nan 0.000 0.462 142 Q N -0.425 119.268 119.800 -0.178 0.000 2.046 142 Q HA -0.192 4.147 4.340 -0.002 0.000 0.200 142 Q C 2.161 178.076 176.000 -0.142 0.000 0.975 142 Q CA 1.965 57.645 55.803 -0.205 0.000 0.836 142 Q CB -0.124 28.414 28.738 -0.333 0.000 0.896 142 Q HN 0.540 nan 8.270 nan 0.000 0.428 143 F N -0.075 119.810 119.950 -0.108 0.000 2.146 143 F HA 0.016 4.543 4.527 0.000 0.000 0.298 143 F C 2.343 178.096 175.800 -0.079 0.000 1.096 143 F CA 1.184 59.082 58.000 -0.170 0.000 1.275 143 F CB -1.257 37.516 39.000 -0.377 0.000 1.008 143 F HN 0.215 nan 8.300 nan 0.000 0.480 144 G N -0.353 108.521 108.800 0.124 0.000 2.440 144 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.218 144 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.218 144 G C 1.928 176.864 174.900 0.061 0.000 1.154 144 G CA 1.052 46.206 45.100 0.090 0.000 0.767 144 G HN 0.469 nan 8.290 nan 0.000 0.552 145 A N 0.711 123.536 122.820 0.008 0.000 1.933 145 A HA -0.033 4.285 4.320 -0.002 0.000 0.218 145 A C 2.322 179.874 177.584 -0.054 0.000 1.175 145 A CA 1.900 53.923 52.037 -0.022 0.000 0.628 145 A CB -0.458 18.517 19.000 -0.041 0.000 0.814 145 A HN 0.405 nan 8.150 nan 0.000 0.444 146 R N -1.582 118.854 120.500 -0.106 0.000 2.081 146 R HA -0.111 4.227 4.340 -0.002 0.000 0.235 146 R C 1.382 177.465 176.300 -0.361 0.000 1.131 146 R CA 1.782 57.724 56.100 -0.264 0.000 0.960 146 R CB -0.376 29.686 30.300 -0.396 0.000 0.856 146 R HN 0.427 nan 8.270 nan 0.000 0.436 147 F N 0.577 120.510 119.950 -0.029 0.000 2.661 147 F HA 0.083 4.609 4.527 -0.003 0.000 0.298 147 F C 1.701 177.489 175.800 -0.020 0.000 1.137 147 F CA 0.428 58.413 58.000 -0.026 0.000 1.454 147 F CB 0.092 39.068 39.000 -0.041 0.000 1.103 147 F HN 0.005 nan 8.300 nan 0.000 0.577 148 L N -0.514 120.758 121.223 0.082 0.000 2.492 148 L HA -0.002 4.337 4.340 -0.002 0.000 0.223 148 L C 0.634 177.515 176.870 0.019 0.000 1.132 148 L CA 0.343 55.212 54.840 0.048 0.000 0.850 148 L CB -0.334 41.739 42.059 0.024 0.000 0.966 148 L HN 0.015 nan 8.230 nan 0.000 0.454 149 E N -0.213 119.981 120.200 -0.010 0.000 2.373 149 E HA -0.058 4.290 4.350 -0.002 0.000 0.267 149 E C 0.678 177.280 176.600 0.003 0.000 1.032 149 E CA -0.268 56.120 56.400 -0.021 0.000 0.889 149 E CB 1.057 30.721 29.700 -0.059 0.000 0.984 149 E HN 0.009 nan 8.360 nan 0.000 0.425 150 R N 2.283 122.786 120.500 0.005 0.000 2.091 150 R HA -0.232 4.107 4.340 -0.002 0.000 0.238 150 R C 1.561 177.875 176.300 0.023 0.000 1.136 150 R CA 1.917 58.028 56.100 0.017 0.000 0.959 150 R CB -0.038 30.270 30.300 0.012 0.000 0.856 150 R HN 0.488 nan 8.270 nan 0.000 0.437 151 Q N -0.274 119.532 119.800 0.010 0.000 2.291 151 Q HA -0.048 4.291 4.340 -0.002 0.000 0.205 151 Q C 1.589 177.606 176.000 0.028 0.000 0.970 151 Q CA 1.090 56.902 55.803 0.014 0.000 0.876 151 Q CB 0.144 28.882 28.738 0.000 0.000 0.935 151 Q HN 0.340 nan 8.270 nan 0.000 0.455 152 Q N -1.468 118.346 119.800 0.023 0.000 2.425 152 Q HA 0.181 4.519 4.340 -0.002 0.000 0.204 152 Q C 0.983 177.094 176.000 0.186 0.000 0.933 152 Q CA 0.954 56.797 55.803 0.066 0.000 0.939 152 Q CB 1.005 29.686 28.738 -0.094 0.000 1.044 152 Q HN 0.487 nan 8.270 nan 0.000 0.513 153 G N -0.459 108.413 108.800 0.119 0.000 2.255 153 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.196 153 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.196 153 G C 0.527 175.482 174.900 0.092 0.000 0.998 153 G CA -0.266 44.902 45.100 0.113 0.000 0.656 153 G HN 0.577 nan 8.290 nan 0.000 0.490 154 G N -0.540 108.316 108.800 0.093 0.000 2.588 154 G HA2 0.474 4.432 3.960 -0.002 0.000 0.281 154 G HA3 0.474 4.432 3.960 -0.002 0.000 0.281 154 G C 0.819 175.746 174.900 0.044 0.000 1.236 154 G CA 0.407 45.548 45.100 0.069 0.000 0.969 154 G HN 0.508 nan 8.290 nan 0.000 0.504 155 R N -0.840 119.681 120.500 0.034 0.000 2.237 155 R HA 0.115 4.453 4.340 -0.002 0.000 0.219 155 R C 1.330 177.641 176.300 0.018 0.000 1.080 155 R CA 1.156 57.271 56.100 0.025 0.000 0.995 155 R CB -0.384 29.929 30.300 0.021 0.000 0.875 155 R HN 1.269 nan 8.270 nan 0.000 0.462 156 G N 0.131 108.941 108.800 0.016 0.000 2.520 156 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.264 156 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.264 156 G C -0.734 174.167 174.900 0.003 0.000 1.140 156 G CA -0.057 45.047 45.100 0.007 0.000 1.012 156 G HN 0.166 nan 8.290 nan 0.000 0.511 157 V N 1.049 120.964 119.914 0.002 0.000 2.555 157 V HA 0.714 4.833 4.120 -0.002 0.000 0.302 157 V C 0.370 176.460 176.094 -0.007 0.000 1.038 157 V CA -1.089 61.211 62.300 -0.001 0.000 0.887 157 V CB 1.852 33.676 31.823 0.001 0.000 0.991 157 V HN 0.587 nan 8.190 nan 0.000 0.434 158 L N 4.725 125.942 121.223 -0.009 0.000 2.276 158 L HA 0.410 4.749 4.340 -0.002 0.000 0.286 158 L C 0.926 177.788 176.870 -0.013 0.000 1.061 158 L CA 0.408 55.240 54.840 -0.014 0.000 0.807 158 L CB 0.870 42.920 42.059 -0.014 0.000 1.177 158 L HN 0.609 nan 8.230 nan 0.000 0.429 159 L N 4.278 125.492 121.223 -0.016 0.000 2.043 159 L HA -0.144 4.194 4.340 -0.002 0.000 0.212 159 L C 1.977 178.837 176.870 -0.017 0.000 1.075 159 L CA 1.679 56.509 54.840 -0.016 0.000 0.752 159 L CB -0.626 41.421 42.059 -0.020 0.000 0.891 159 L HN 0.950 nan 8.230 nan 0.000 0.432 160 G N -1.320 107.470 108.800 -0.017 0.000 2.650 160 G HA2 0.284 4.243 3.960 -0.002 0.000 0.214 160 G HA3 0.284 4.243 3.960 -0.002 0.000 0.214 160 G C 0.970 175.862 174.900 -0.013 0.000 1.136 160 G CA 0.496 45.586 45.100 -0.016 0.000 0.789 160 G HN 0.589 nan 8.290 nan 0.000 0.536 161 G N -1.062 107.730 108.800 -0.012 0.000 2.641 161 G HA2 0.110 4.068 3.960 -0.002 0.000 0.254 161 G HA3 0.110 4.068 3.960 -0.002 0.000 0.254 161 G C -0.047 174.847 174.900 -0.010 0.000 1.315 161 G CA 0.820 45.914 45.100 -0.010 0.000 0.907 161 G HN 1.635 nan 8.290 nan 0.000 0.572 162 V N -4.396 115.513 119.914 -0.009 0.000 3.147 162 V HA 0.803 4.921 4.120 -0.002 0.000 0.306 162 V C -2.745 173.344 176.094 -0.007 0.000 1.209 162 V CA -1.900 60.395 62.300 -0.008 0.000 1.023 162 V CB 1.817 33.635 31.823 -0.008 0.000 1.059 162 V HN 0.815 nan 8.190 nan 0.000 0.435 163 P HA 0.400 nan 4.420 nan 0.000 0.263 163 P C 0.954 178.251 177.300 -0.005 0.000 1.195 163 P CA 1.993 65.089 63.100 -0.006 0.000 0.762 163 P CB 0.682 32.379 31.700 -0.006 0.000 0.799 164 G N 1.293 110.090 108.800 -0.005 0.000 2.232 164 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.226 164 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.226 164 G C -0.074 174.824 174.900 -0.004 0.000 0.996 164 G CA -0.157 44.940 45.100 -0.004 0.000 0.626 164 G HN 0.539 nan 8.290 nan 0.000 0.509 165 V N 1.819 121.731 119.914 -0.005 0.000 2.628 165 V HA 0.495 4.614 4.120 -0.002 0.000 0.306 165 V C 0.545 176.636 176.094 -0.005 0.000 1.045 165 V CA -1.297 61.000 62.300 -0.005 0.000 0.905 165 V CB 1.896 33.717 31.823 -0.005 0.000 0.997 165 V HN 0.246 nan 8.190 nan 0.000 0.436 166 K N 4.477 124.874 120.400 -0.005 0.000 2.489 166 K HA 0.191 4.510 4.320 -0.002 0.000 0.278 166 K C -2.192 174.404 176.600 -0.007 0.000 1.000 166 K CA -0.825 55.458 56.287 -0.005 0.000 1.012 166 K CB 0.618 33.116 32.500 -0.004 0.000 0.903 166 K HN 0.449 nan 8.250 nan 0.000 0.485 167 P HA 0.084 nan 4.420 nan 0.000 0.277 167 P C -0.021 177.273 177.300 -0.010 0.000 1.271 167 P CA -0.511 62.582 63.100 -0.011 0.000 0.795 167 P CB 0.454 32.146 31.700 -0.014 0.000 1.101 168 G N 0.408 109.202 108.800 -0.011 0.000 2.539 168 G HA2 0.289 4.248 3.960 -0.002 0.000 0.258 168 G HA3 0.289 4.248 3.960 -0.002 0.000 0.258 168 G C -0.627 174.266 174.900 -0.011 0.000 1.202 168 G CA -0.503 44.592 45.100 -0.009 0.000 0.851 168 G HN 0.349 nan 8.290 nan 0.000 0.556 169 K N 0.271 120.667 120.400 -0.007 0.000 2.235 169 K HA 0.468 4.787 4.320 -0.002 0.000 0.266 169 K C -0.960 175.638 176.600 -0.003 0.000 0.980 169 K CA -0.528 55.756 56.287 -0.005 0.000 0.849 169 K CB 2.291 34.793 32.500 0.003 0.000 1.098 169 K HN 0.201 nan 8.250 nan 0.000 0.445 170 V N 3.749 123.657 119.914 -0.009 0.000 2.417 170 V HA 0.320 4.439 4.120 -0.002 0.000 0.291 170 V C -0.423 175.677 176.094 0.010 0.000 1.024 170 V CA -0.928 61.369 62.300 -0.006 0.000 0.861 170 V CB 1.779 33.589 31.823 -0.021 0.000 0.985 170 V HN 0.431 nan 8.190 nan 0.000 0.436 171 V N 6.547 126.482 119.914 0.033 0.000 2.384 171 V HA 0.529 4.648 4.120 -0.002 0.000 0.287 171 V C -0.263 175.879 176.094 0.080 0.000 1.020 171 V CA -0.378 61.974 62.300 0.086 0.000 0.850 171 V CB 1.751 33.637 31.823 0.105 0.000 0.987 171 V HN 0.686 nan 8.190 nan 0.000 0.436 172 I N 5.832 126.470 120.570 0.112 0.000 2.389 172 I HA 0.416 4.584 4.170 -0.002 0.000 0.288 172 I C -0.571 175.637 176.117 0.152 0.000 0.999 172 I CA -0.438 60.917 61.300 0.091 0.000 1.129 172 I CB 1.723 39.752 38.000 0.048 0.000 1.288 172 I HN 0.352 nan 8.210 nan 0.000 0.444 173 L N 6.695 127.975 121.223 0.096 0.000 2.259 173 L HA 0.696 5.034 4.340 -0.002 0.000 0.288 173 L C 0.357 177.273 176.870 0.076 0.000 1.051 173 L CA -0.376 54.516 54.840 0.086 0.000 0.824 173 L CB 0.847 42.906 42.059 -0.000 0.000 1.206 173 L HN 0.898 nan 8.230 nan 0.000 0.429 174 G N 1.780 110.640 108.800 0.099 0.000 3.326 174 G HA2 0.024 3.983 3.960 -0.002 0.000 0.681 174 G HA3 0.024 3.983 3.960 -0.002 0.000 0.681 174 G C 0.072 175.026 174.900 0.090 0.000 1.255 174 G CA -0.451 44.696 45.100 0.079 0.000 0.976 174 G HN 0.776 nan 8.290 nan 0.000 0.563 175 G N 0.452 109.309 108.800 0.094 0.000 3.502 175 G HA2 0.621 4.580 3.960 -0.002 0.000 0.267 175 G HA3 0.621 4.580 3.960 -0.002 0.000 0.267 175 G C 1.010 175.983 174.900 0.122 0.000 1.090 175 G CA 1.040 46.208 45.100 0.114 0.000 0.795 175 G HN 1.300 nan 8.290 nan 0.000 0.535 176 G N -0.111 108.746 108.800 0.096 0.000 2.489 176 G HA2 0.279 4.237 3.960 -0.002 0.000 0.271 176 G HA3 0.279 4.237 3.960 -0.002 0.000 0.271 176 G C 1.327 176.284 174.900 0.096 0.000 1.427 176 G CA 0.299 45.450 45.100 0.085 0.000 1.057 176 G HN 0.015 nan 8.290 nan 0.000 0.532 177 V N -0.570 119.390 119.914 0.077 0.000 2.250 177 V HA -0.227 3.892 4.120 -0.002 0.000 0.250 177 V C 3.094 179.238 176.094 0.083 0.000 1.060 177 V CA 2.061 64.408 62.300 0.078 0.000 1.030 177 V CB -0.839 31.018 31.823 0.058 0.000 0.643 177 V HN 0.389 nan 8.190 nan 0.000 0.445 178 V N 0.630 120.588 119.914 0.074 0.000 2.295 178 V HA -0.199 3.919 4.120 -0.002 0.000 0.246 178 V C 2.607 178.748 176.094 0.078 0.000 1.049 178 V CA 2.322 64.664 62.300 0.071 0.000 1.024 178 V CB -1.437 30.425 31.823 0.065 0.000 0.648 178 V HN 0.631 nan 8.190 nan 0.000 0.447 179 G N -0.611 108.240 108.800 0.084 0.000 2.408 179 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 179 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 179 G C 1.821 176.788 174.900 0.111 0.000 1.150 179 G CA 1.519 46.670 45.100 0.086 0.000 0.776 179 G HN 0.530 nan 8.290 nan 0.000 0.542 180 T N -0.226 114.418 114.554 0.150 0.000 2.821 180 T HA -0.051 4.297 4.350 -0.002 0.000 0.267 180 T C 2.087 176.917 174.700 0.216 0.000 1.046 180 T CA 1.729 63.967 62.100 0.230 0.000 1.139 180 T CB -0.196 68.837 68.868 0.276 0.000 0.871 180 T HN 0.181 nan 8.240 nan 0.000 0.454 181 E N 1.323 121.605 120.200 0.137 0.000 2.106 181 E HA 0.064 4.413 4.350 -0.002 0.000 0.192 181 E C 2.591 179.242 176.600 0.085 0.000 0.984 181 E CA 1.195 57.658 56.400 0.106 0.000 0.806 181 E CB -0.792 28.952 29.700 0.074 0.000 0.750 181 E HN 0.720 nan 8.360 nan 0.000 0.458 182 A N 1.631 124.493 122.820 0.069 0.000 1.877 182 A HA -0.099 4.219 4.320 -0.002 0.000 0.216 182 A C 2.449 180.045 177.584 0.019 0.000 1.186 182 A CA 2.122 54.180 52.037 0.035 0.000 0.620 182 A CB -0.650 18.369 19.000 0.031 0.000 0.822 182 A HN 0.268 nan 8.150 nan 0.000 0.443 183 A N -0.292 122.538 122.820 0.017 0.000 1.940 183 A HA -0.186 4.132 4.320 -0.002 0.000 0.219 183 A C 2.100 179.656 177.584 -0.045 0.000 1.176 183 A CA 1.884 53.859 52.037 -0.104 0.000 0.631 183 A CB -0.451 18.370 19.000 -0.297 0.000 0.814 183 A HN 0.561 nan 8.150 nan 0.000 0.446 184 K N -1.075 119.418 120.400 0.155 0.000 2.032 184 K HA -0.139 4.180 4.320 -0.002 0.000 0.209 184 K C 2.066 178.717 176.600 0.085 0.000 1.048 184 K CA 1.649 58.063 56.287 0.211 0.000 0.927 184 K CB -0.266 32.349 32.500 0.192 0.000 0.712 184 K HN 0.395 nan 8.250 nan 0.000 0.441 185 M N -0.021 119.604 119.600 0.042 0.000 2.200 185 M HA -0.047 4.432 4.480 -0.002 0.000 0.265 185 M C 2.405 178.699 176.300 -0.010 0.000 1.066 185 M CA 1.260 56.565 55.300 0.008 0.000 1.127 185 M CB -0.971 31.622 32.600 -0.012 0.000 1.379 185 M HN 0.129 nan 8.290 nan 0.000 0.420 186 A N -0.085 122.721 122.820 -0.025 0.000 1.898 186 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 186 A C 2.466 180.023 177.584 -0.044 0.000 1.181 186 A CA 1.382 53.395 52.037 -0.040 0.000 0.620 186 A CB -0.911 18.057 19.000 -0.054 0.000 0.819 186 A HN 0.266 nan 8.150 nan 0.000 0.442 187 V N -0.025 119.856 119.914 -0.054 0.000 2.407 187 V HA -0.173 3.946 4.120 -0.002 0.000 0.248 187 V C 2.760 178.849 176.094 -0.009 0.000 1.055 187 V CA 1.873 64.145 62.300 -0.045 0.000 1.049 187 V CB -1.207 30.591 31.823 -0.042 0.000 0.662 187 V HN 0.622 nan 8.190 nan 0.000 0.455 188 G N -0.408 108.395 108.800 0.006 0.000 2.422 188 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.218 188 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.218 188 G C 1.447 176.344 174.900 -0.006 0.000 1.146 188 G CA 0.652 45.757 45.100 0.008 0.000 0.769 188 G HN 0.509 nan 8.290 nan 0.000 0.547 189 L N 0.132 121.346 121.223 -0.014 0.000 2.554 189 L HA 0.249 4.587 4.340 -0.002 0.000 0.226 189 L C 1.997 178.856 176.870 -0.018 0.000 1.137 189 L CA 0.502 55.331 54.840 -0.019 0.000 0.863 189 L CB 0.029 42.074 42.059 -0.024 0.000 0.985 189 L HN 0.402 nan 8.230 nan 0.000 0.451 190 G N -0.165 108.624 108.800 -0.019 0.000 2.144 190 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 190 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 190 G C 0.360 175.246 174.900 -0.024 0.000 0.988 190 G CA -0.061 45.028 45.100 -0.019 0.000 0.659 190 G HN 0.464 nan 8.290 nan 0.000 0.522 191 A N -0.383 122.419 122.820 -0.030 0.000 2.327 191 A HA 0.673 4.992 4.320 -0.002 0.000 0.255 191 A C 0.559 178.118 177.584 -0.041 0.000 1.099 191 A CA 0.097 52.114 52.037 -0.032 0.000 0.801 191 A CB 0.388 19.367 19.000 -0.035 0.000 1.062 191 A HN 0.290 nan 8.150 nan 0.000 0.496 192 Q N 0.165 119.943 119.800 -0.037 0.000 2.274 192 Q HA 0.485 4.823 4.340 -0.002 0.000 0.256 192 Q C -1.003 174.964 176.000 -0.054 0.000 0.927 192 Q CA -0.056 55.721 55.803 -0.043 0.000 0.939 192 Q CB 1.437 30.158 28.738 -0.029 0.000 1.201 192 Q HN 0.434 nan 8.270 nan 0.000 0.426 193 V N 3.063 122.926 119.914 -0.084 0.000 2.604 193 V HA 0.428 4.547 4.120 -0.002 0.000 0.305 193 V C -0.417 175.606 176.094 -0.118 0.000 1.043 193 V CA -0.839 61.397 62.300 -0.106 0.000 0.888 193 V CB 2.102 33.820 31.823 -0.175 0.000 0.995 193 V HN 0.662 nan 8.190 nan 0.000 0.429 194 Q N 3.559 123.308 119.800 -0.086 0.000 2.353 194 Q HA 0.714 5.053 4.340 -0.002 0.000 0.268 194 Q C -1.370 174.570 176.000 -0.100 0.000 1.045 194 Q CA -0.470 55.262 55.803 -0.119 0.000 0.811 194 Q CB 3.040 31.746 28.738 -0.053 0.000 1.305 194 Q HN 0.667 nan 8.270 nan 0.000 0.447 195 I N 2.225 122.682 120.570 -0.187 0.000 2.509 195 I HA 0.452 4.620 4.170 -0.002 0.000 0.293 195 I C -1.053 174.951 176.117 -0.189 0.000 1.020 195 I CA -0.696 60.554 61.300 -0.083 0.000 1.088 195 I CB 1.236 39.202 38.000 -0.057 0.000 1.267 195 I HN 0.459 nan 8.210 nan 0.000 0.430 196 F N 3.754 123.701 119.950 -0.006 0.000 2.480 196 F HA 0.522 5.049 4.527 0.001 0.000 0.329 196 F C 0.091 175.881 175.800 -0.016 0.000 1.091 196 F CA -0.307 57.685 58.000 -0.013 0.000 0.972 196 F CB 1.568 40.547 39.000 -0.035 0.000 1.150 196 F HN 0.368 nan 8.300 nan 0.000 0.467 197 D N 2.389 122.870 120.400 0.135 0.000 2.609 197 D HA 0.287 4.925 4.640 -0.002 0.000 0.239 197 D C 0.196 176.485 176.300 -0.019 0.000 1.229 197 D CA -0.350 53.694 54.000 0.073 0.000 0.808 197 D CB 2.160 43.013 40.800 0.088 0.000 1.448 197 D HN 0.563 nan 8.370 nan 0.000 0.433 198 I N -0.881 119.661 120.570 -0.048 0.000 3.728 198 I HA 0.238 4.406 4.170 -0.002 0.000 0.307 198 I C 0.496 176.694 176.117 0.136 0.000 1.276 198 I CA -0.050 61.180 61.300 -0.118 0.000 1.285 198 I CB -0.116 37.828 38.000 -0.092 0.000 1.038 198 I HN -0.044 nan 8.210 nan 0.000 0.445 199 N N 1.633 120.411 118.700 0.130 0.000 2.485 199 N HA 0.230 4.969 4.740 -0.002 0.000 0.243 199 N C 0.698 176.306 175.510 0.164 0.000 0.987 199 N CA -0.264 52.873 53.050 0.146 0.000 0.940 199 N CB 1.810 40.354 38.487 0.095 0.000 1.122 199 N HN -0.078 nan 8.380 nan 0.000 0.509 200 V N 3.211 123.232 119.914 0.178 0.000 2.407 200 V HA -0.155 3.964 4.120 -0.002 0.000 0.248 200 V C 2.125 178.281 176.094 0.104 0.000 1.055 200 V CA 1.484 63.866 62.300 0.137 0.000 1.049 200 V CB -0.414 31.458 31.823 0.081 0.000 0.662 200 V HN 0.705 nan 8.190 nan 0.000 0.455 201 E N -0.056 120.199 120.200 0.092 0.000 2.110 201 E HA -0.268 4.080 4.350 -0.002 0.000 0.193 201 E C 2.415 179.085 176.600 0.117 0.000 0.988 201 E CA 1.126 57.577 56.400 0.085 0.000 0.804 201 E CB -0.004 29.734 29.700 0.062 0.000 0.745 201 E HN 0.333 nan 8.360 nan 0.000 0.458 202 R N 0.893 121.463 120.500 0.116 0.000 2.075 202 R HA -0.081 4.257 4.340 -0.002 0.000 0.232 202 R C 2.235 178.649 176.300 0.190 0.000 1.126 202 R CA 1.155 57.344 56.100 0.148 0.000 0.963 202 R CB -0.698 29.672 30.300 0.117 0.000 0.858 202 R HN 0.162 nan 8.270 nan 0.000 0.435 203 L N -0.142 121.169 121.223 0.145 0.000 2.042 203 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 203 L C 2.345 179.280 176.870 0.108 0.000 1.076 203 L CA 1.705 56.618 54.840 0.122 0.000 0.749 203 L CB -0.500 41.621 42.059 0.103 0.000 0.893 203 L HN 0.194 nan 8.230 nan 0.000 0.432 204 S N -1.174 114.591 115.700 0.109 0.000 2.356 204 S HA -0.237 4.232 4.470 -0.002 0.000 0.223 204 S C 1.887 176.548 174.600 0.101 0.000 1.032 204 S CA 1.321 59.574 58.200 0.089 0.000 1.005 204 S CB -0.409 62.841 63.200 0.083 0.000 0.867 204 S HN 0.442 nan 8.310 nan 0.000 0.449 205 Y N 2.250 122.565 120.300 0.026 0.000 2.224 205 Y HA -0.046 4.509 4.550 0.007 0.000 0.289 205 Y C 1.791 177.693 175.900 0.004 0.000 1.146 205 Y CA 1.162 59.268 58.100 0.010 0.000 1.182 205 Y CB -0.469 37.998 38.460 0.012 0.000 0.983 205 Y HN 0.149 nan 8.280 nan 0.000 0.524 206 L N 0.461 121.657 121.223 -0.044 0.000 2.131 206 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 206 L C 2.448 179.277 176.870 -0.069 0.000 1.092 206 L CA 1.823 56.620 54.840 -0.071 0.000 0.759 206 L CB -0.675 41.502 42.059 0.196 0.000 0.903 206 L HN 0.367 nan 8.230 nan 0.000 0.435 207 E N 0.299 120.479 120.200 -0.034 0.000 2.204 207 E HA -0.218 4.130 4.350 -0.002 0.000 0.194 207 E C 1.919 178.458 176.600 -0.102 0.000 0.989 207 E CA 1.724 58.114 56.400 -0.016 0.000 0.824 207 E CB -0.289 29.413 29.700 0.003 0.000 0.756 207 E HN 0.465 nan 8.360 nan 0.000 0.477 208 T N -1.361 113.064 114.554 -0.214 0.000 2.995 208 T HA -0.009 4.340 4.350 -0.002 0.000 0.269 208 T C 1.816 176.321 174.700 -0.325 0.000 1.091 208 T CA 0.904 62.860 62.100 -0.239 0.000 1.128 208 T CB -0.229 68.498 68.868 -0.236 0.000 0.891 208 T HN 0.199 nan 8.240 nan 0.000 0.492 209 L N -1.462 119.466 121.223 -0.492 0.000 2.145 209 L HA 0.290 4.629 4.340 -0.002 0.000 0.201 209 L C 1.900 178.428 176.870 -0.569 0.000 1.075 209 L CA 0.948 55.401 54.840 -0.644 0.000 0.773 209 L CB -0.174 41.255 42.059 -1.049 0.000 0.936 209 L HN 0.216 nan 8.230 nan 0.000 0.451 210 F N -0.516 119.367 119.950 -0.112 0.000 2.721 210 F HA 0.362 4.881 4.527 -0.013 0.000 0.301 210 F C 1.696 177.460 175.800 -0.060 0.000 1.096 210 F CA 0.257 58.213 58.000 -0.072 0.000 1.308 210 F CB -0.470 38.493 39.000 -0.061 0.000 1.086 210 F HN 0.117 nan 8.300 nan 0.000 0.587 211 G N 1.131 109.974 108.800 0.073 0.000 2.582 211 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.288 211 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.288 211 G C 0.952 175.885 174.900 0.055 0.000 1.247 211 G CA 0.484 45.608 45.100 0.039 0.000 0.972 211 G HN 0.576 nan 8.290 nan 0.000 0.557 212 S N -0.075 115.644 115.700 0.031 0.000 2.614 212 S HA 0.303 4.772 4.470 -0.002 0.000 0.230 212 S C 1.675 176.279 174.600 0.006 0.000 0.952 212 S CA 1.036 59.244 58.200 0.014 0.000 0.949 212 S CB 0.751 63.952 63.200 0.003 0.000 0.786 212 S HN 0.899 nan 8.310 nan 0.000 0.478 213 R N 1.404 121.917 120.500 0.022 0.000 2.193 213 R HA 0.256 4.595 4.340 -0.002 0.000 0.213 213 R C 0.043 176.308 176.300 -0.059 0.000 1.055 213 R CA 0.695 56.794 56.100 -0.002 0.000 0.995 213 R CB -0.479 29.841 30.300 0.035 0.000 0.893 213 R HN 0.369 nan 8.270 nan 0.000 0.459 214 V N 1.106 120.970 119.914 -0.085 0.000 2.715 214 V HA 0.305 4.423 4.120 -0.002 0.000 0.310 214 V C -0.478 175.543 176.094 -0.122 0.000 1.054 214 V CA -1.010 61.185 62.300 -0.175 0.000 0.928 214 V CB 2.012 33.600 31.823 -0.390 0.000 1.007 214 V HN 0.183 nan 8.190 nan 0.000 0.437 215 E N 3.734 123.853 120.200 -0.134 0.000 2.194 215 E HA 0.370 4.719 4.350 -0.002 0.000 0.284 215 E C -1.148 175.347 176.600 -0.175 0.000 1.035 215 E CA -0.228 56.093 56.400 -0.132 0.000 0.836 215 E CB 1.064 30.685 29.700 -0.132 0.000 1.070 215 E HN 0.424 nan 8.360 nan 0.000 0.401 216 L N 5.907 127.049 121.223 -0.134 0.000 2.277 216 L HA 0.396 4.735 4.340 -0.002 0.000 0.284 216 L C -0.533 176.245 176.870 -0.153 0.000 1.028 216 L CA -0.318 54.449 54.840 -0.122 0.000 0.835 216 L CB 0.220 42.261 42.059 -0.030 0.000 1.215 216 L HN 0.330 nan 8.230 nan 0.000 0.425 217 L N 2.643 123.685 121.223 -0.301 0.000 2.362 217 L HA 0.435 4.773 4.340 -0.002 0.000 0.271 217 L C -0.614 176.195 176.870 -0.102 0.000 1.002 217 L CA -0.951 53.698 54.840 -0.319 0.000 0.818 217 L CB 2.063 43.670 42.059 -0.753 0.000 1.298 217 L HN 0.311 nan 8.230 nan 0.000 0.420 218 Y N 1.797 122.081 120.300 -0.026 0.000 2.442 218 Y HA 0.071 4.619 4.550 -0.004 0.000 0.330 218 Y C 0.678 176.731 175.900 0.254 0.000 1.129 218 Y CA -0.672 57.484 58.100 0.093 0.000 1.365 218 Y CB 0.928 39.430 38.460 0.069 0.000 1.233 218 Y HN 0.604 nan 8.280 nan 0.000 0.529 219 S N 5.339 120.854 115.700 -0.309 0.000 2.498 219 S HA 0.234 4.703 4.470 -0.002 0.000 0.314 219 S C -0.693 173.755 174.600 -0.253 0.000 1.141 219 S CA -0.650 57.487 58.200 -0.104 0.000 1.087 219 S CB -0.904 62.241 63.200 -0.090 0.000 1.178 219 S HN 0.691 nan 8.310 nan 0.000 0.533 220 N N 0.982 119.670 118.700 -0.020 0.000 2.229 220 N HA 0.413 5.151 4.740 -0.002 0.000 0.298 220 N C 0.472 175.976 175.510 -0.010 0.000 1.114 220 N CA -0.961 52.097 53.050 0.014 0.000 0.776 220 N CB 1.072 39.657 38.487 0.164 0.000 1.501 220 N HN 0.113 nan 8.380 nan 0.000 0.474 221 S N 0.776 116.462 115.700 -0.025 0.000 2.381 221 S HA -0.288 4.180 4.470 -0.002 0.000 0.230 221 S C 1.842 176.424 174.600 -0.030 0.000 1.052 221 S CA 1.949 60.124 58.200 -0.043 0.000 1.068 221 S CB -0.834 62.354 63.200 -0.020 0.000 0.918 221 S HN 0.807 nan 8.310 nan 0.000 0.448 222 A N 1.186 124.014 122.820 0.013 0.000 1.883 222 A HA -0.176 4.142 4.320 -0.002 0.000 0.217 222 A C 2.100 179.705 177.584 0.036 0.000 1.186 222 A CA 1.901 53.953 52.037 0.026 0.000 0.624 222 A CB -0.637 18.391 19.000 0.047 0.000 0.822 222 A HN 0.454 nan 8.150 nan 0.000 0.444 223 E N -0.238 120.010 120.200 0.081 0.000 2.152 223 E HA -0.008 4.340 4.350 -0.002 0.000 0.192 223 E C 1.843 178.477 176.600 0.056 0.000 0.983 223 E CA 0.695 57.192 56.400 0.161 0.000 0.818 223 E CB -0.204 29.707 29.700 0.351 0.000 0.758 223 E HN 0.672 nan 8.360 nan 0.000 0.467 224 I N 0.907 121.357 120.570 -0.200 0.000 2.226 224 I HA -0.273 3.895 4.170 -0.002 0.000 0.245 224 I C 2.035 178.020 176.117 -0.221 0.000 1.100 224 I CA 1.299 62.309 61.300 -0.484 0.000 1.374 224 I CB -0.394 37.321 38.000 -0.475 0.000 1.057 224 I HN 0.201 nan 8.210 nan 0.000 0.413 225 E N 0.504 120.637 120.200 -0.112 0.000 2.051 225 E HA -0.175 4.173 4.350 -0.002 0.000 0.192 225 E C 2.161 178.743 176.600 -0.030 0.000 0.991 225 E CA 1.953 58.316 56.400 -0.061 0.000 0.799 225 E CB -0.093 29.586 29.700 -0.036 0.000 0.748 225 E HN 0.495 nan 8.360 nan 0.000 0.449 226 T N 1.090 115.644 114.554 -0.001 0.000 2.737 226 T HA -0.133 4.216 4.350 -0.002 0.000 0.265 226 T C 2.042 176.764 174.700 0.037 0.000 1.038 226 T CA 1.226 63.341 62.100 0.025 0.000 1.144 226 T CB -0.287 68.611 68.868 0.049 0.000 0.866 226 T HN 0.231 nan 8.240 nan 0.000 0.434 227 A N 1.256 124.117 122.820 0.068 0.000 1.865 227 A HA -0.088 4.230 4.320 -0.002 0.000 0.217 227 A C 2.617 180.227 177.584 0.043 0.000 1.191 227 A CA 1.667 53.769 52.037 0.108 0.000 0.623 227 A CB -1.245 17.909 19.000 0.258 0.000 0.826 227 A HN 0.326 nan 8.150 nan 0.000 0.444 228 V N -0.060 119.845 119.914 -0.016 0.000 2.392 228 V HA -0.284 3.835 4.120 -0.002 0.000 0.249 228 V C 3.016 179.104 176.094 -0.009 0.000 1.059 228 V CA 1.993 64.276 62.300 -0.028 0.000 1.051 228 V CB -1.223 30.561 31.823 -0.066 0.000 0.658 228 V HN 0.641 nan 8.190 nan 0.000 0.455 229 A N -0.825 121.991 122.820 -0.007 0.000 2.019 229 A HA -0.221 4.098 4.320 -0.002 0.000 0.219 229 A C 2.108 179.695 177.584 0.005 0.000 1.164 229 A CA 1.779 53.815 52.037 -0.003 0.000 0.644 229 A CB -0.355 18.642 19.000 -0.005 0.000 0.805 229 A HN 0.643 nan 8.150 nan 0.000 0.449 230 E N -0.607 119.600 120.200 0.012 0.000 2.472 230 E HA 0.325 4.674 4.350 -0.002 0.000 0.196 230 E C 0.646 177.254 176.600 0.013 0.000 1.033 230 E CA 0.033 56.442 56.400 0.014 0.000 0.886 230 E CB 0.183 29.895 29.700 0.021 0.000 0.944 230 E HN 0.598 nan 8.360 nan 0.000 0.492 231 A N 1.144 123.971 122.820 0.013 0.000 2.445 231 A HA 0.008 4.327 4.320 -0.002 0.000 0.242 231 A C 0.481 178.067 177.584 0.003 0.000 1.075 231 A CA -0.044 51.999 52.037 0.010 0.000 0.777 231 A CB 0.381 19.386 19.000 0.008 0.000 1.013 231 A HN 0.041 nan 8.150 nan 0.000 0.493 232 D N 0.115 120.516 120.400 0.002 0.000 2.323 232 D HA 0.126 4.765 4.640 -0.002 0.000 0.218 232 D C -0.044 176.254 176.300 -0.004 0.000 0.973 232 D CA 0.743 54.743 54.000 0.000 0.000 0.890 232 D CB 0.345 41.146 40.800 0.001 0.000 1.011 232 D HN 0.358 nan 8.370 nan 0.000 0.499 233 L N 1.907 123.127 121.223 -0.006 0.000 2.406 233 L HA 0.367 4.706 4.340 -0.002 0.000 0.272 233 L C -1.554 175.310 176.870 -0.011 0.000 0.980 233 L CA -0.388 54.446 54.840 -0.009 0.000 0.831 233 L CB 2.501 44.559 42.059 -0.003 0.000 1.253 233 L HN -0.129 nan 8.230 nan 0.000 0.406 234 L N 6.271 127.478 121.223 -0.026 0.000 2.313 234 L HA 0.575 4.914 4.340 -0.002 0.000 0.283 234 L C -0.971 175.887 176.870 -0.019 0.000 1.013 234 L CA -0.552 54.275 54.840 -0.023 0.000 0.816 234 L CB 1.818 43.849 42.059 -0.047 0.000 1.236 234 L HN 0.600 nan 8.230 nan 0.000 0.419 235 I N 4.342 124.914 120.570 0.003 0.000 2.382 235 I HA 0.298 4.467 4.170 -0.002 0.000 0.286 235 I C 0.633 176.763 176.117 0.021 0.000 1.002 235 I CA -0.524 60.785 61.300 0.016 0.000 1.135 235 I CB 1.852 39.868 38.000 0.027 0.000 1.288 235 I HN 0.633 nan 8.210 nan 0.000 0.448 236 G N 4.372 113.183 108.800 0.018 0.000 2.351 236 G HA2 0.496 4.455 3.960 -0.002 0.000 0.287 236 G HA3 0.496 4.455 3.960 -0.002 0.000 0.287 236 G C 0.242 175.164 174.900 0.037 0.000 1.159 236 G CA -0.200 44.912 45.100 0.020 0.000 0.929 236 G HN 0.798 nan 8.290 nan 0.000 0.435 237 A N 2.968 125.812 122.820 0.040 0.000 2.610 237 A HA 0.468 4.787 4.320 -0.002 0.000 0.290 237 A C 0.089 177.701 177.584 0.047 0.000 1.001 237 A CA -0.171 51.895 52.037 0.049 0.000 1.004 237 A CB 0.634 19.669 19.000 0.058 0.000 1.220 237 A HN 0.575 nan 8.150 nan 0.000 0.507 238 V N 1.055 120.991 119.914 0.037 0.000 2.284 238 V HA 0.246 4.364 4.120 -0.002 0.000 0.260 238 V C -0.039 176.075 176.094 0.033 0.000 1.084 238 V CA 0.141 62.461 62.300 0.033 0.000 0.894 238 V CB 0.618 32.454 31.823 0.022 0.000 1.119 238 V HN 0.507 nan 8.190 nan 0.000 0.484 239 L N 5.840 127.086 121.223 0.038 0.000 2.843 239 L HA 0.403 4.742 4.340 -0.002 0.000 0.234 239 L C 0.022 176.913 176.870 0.036 0.000 1.264 239 L CA -0.008 54.855 54.840 0.038 0.000 1.052 239 L CB 0.898 42.983 42.059 0.044 0.000 1.372 239 L HN 0.419 nan 8.230 nan 0.000 0.466 240 V N 3.574 123.506 119.914 0.031 0.000 2.381 240 V HA 0.134 4.253 4.120 -0.002 0.000 0.257 240 V C -1.161 174.950 176.094 0.029 0.000 1.057 240 V CA -1.001 61.316 62.300 0.029 0.000 1.013 240 V CB 0.016 31.854 31.823 0.024 0.000 1.069 240 V HN 0.519 nan 8.190 nan 0.000 0.484 241 P HA -0.019 nan 4.420 nan 0.000 0.280 241 P C 0.916 178.234 177.300 0.030 0.000 1.359 241 P CA 1.017 64.137 63.100 0.034 0.000 0.744 241 P CB 0.022 31.743 31.700 0.034 0.000 1.236 242 G N -1.141 107.675 108.800 0.026 0.000 2.474 242 G HA2 0.146 4.105 3.960 -0.002 0.000 0.182 242 G HA3 0.146 4.105 3.960 -0.002 0.000 0.182 242 G C 0.089 175.001 174.900 0.020 0.000 1.702 242 G CA -0.236 44.877 45.100 0.021 0.000 0.708 242 G HN 0.012 nan 8.290 nan 0.000 0.753 243 R N 0.923 121.432 120.500 0.016 0.000 2.528 243 R HA 0.448 4.787 4.340 -0.002 0.000 0.271 243 R C 0.119 176.429 176.300 0.017 0.000 1.056 243 R CA -0.563 55.545 56.100 0.014 0.000 1.117 243 R CB 1.086 31.392 30.300 0.011 0.000 1.085 243 R HN 0.220 nan 8.270 nan 0.000 0.530 244 R N 0.069 120.579 120.500 0.015 0.000 2.817 244 R HA -0.007 4.332 4.340 -0.002 0.000 0.264 244 R C -0.062 176.247 176.300 0.015 0.000 1.009 244 R CA 0.332 56.442 56.100 0.016 0.000 1.133 244 R CB 0.328 30.637 30.300 0.015 0.000 1.013 244 R HN 0.600 nan 8.270 nan 0.000 0.453 245 A N 3.656 126.485 122.820 0.015 0.000 2.293 245 A HA 0.452 4.771 4.320 -0.002 0.000 0.302 245 A C -2.085 175.504 177.584 0.008 0.000 1.119 245 A CA -1.624 50.419 52.037 0.012 0.000 0.823 245 A CB 0.295 19.302 19.000 0.012 0.000 1.097 245 A HN 0.511 nan 8.150 nan 0.000 0.491 246 P HA 0.158 nan 4.420 nan 0.000 0.269 246 P C -0.743 176.556 177.300 -0.003 0.000 1.215 246 P CA -0.152 62.948 63.100 -0.000 0.000 0.780 246 P CB 0.380 32.076 31.700 -0.005 0.000 0.898 247 I N 2.754 123.323 120.570 -0.002 0.000 2.379 247 I HA 0.088 4.257 4.170 -0.002 0.000 0.290 247 I C 1.562 177.669 176.117 -0.017 0.000 1.063 247 I CA -0.306 60.992 61.300 -0.002 0.000 1.351 247 I CB -0.166 37.839 38.000 0.008 0.000 1.410 247 I HN 0.331 nan 8.210 nan 0.000 0.505 248 L N 6.134 127.339 121.223 -0.029 0.000 2.408 248 L HA 0.196 4.535 4.340 -0.002 0.000 0.215 248 L C 0.251 177.085 176.870 -0.061 0.000 1.081 248 L CA 0.483 55.288 54.840 -0.059 0.000 0.840 248 L CB 0.132 42.144 42.059 -0.080 0.000 1.002 248 L HN 0.267 nan 8.230 nan 0.000 0.468 249 V N 2.038 121.931 119.914 -0.035 0.000 2.305 249 V HA 0.325 4.444 4.120 -0.002 0.000 0.275 249 V C -2.333 173.771 176.094 0.017 0.000 1.020 249 V CA -1.490 60.799 62.300 -0.019 0.000 0.811 249 V CB 0.930 32.739 31.823 -0.023 0.000 1.031 249 V HN -0.044 nan 8.190 nan 0.000 0.439 250 P HA 0.266 nan 4.420 nan 0.000 0.277 250 P C 0.794 178.148 177.300 0.090 0.000 1.240 250 P CA -0.277 62.851 63.100 0.046 0.000 0.798 250 P CB 1.722 33.439 31.700 0.029 0.000 0.979 251 A N 2.491 125.385 122.820 0.124 0.000 1.986 251 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 251 A C 2.160 179.887 177.584 0.238 0.000 1.171 251 A CA 2.558 54.732 52.037 0.227 0.000 0.640 251 A CB -1.823 17.313 19.000 0.227 0.000 0.811 251 A HN 0.668 nan 8.150 nan 0.000 0.451 252 S N -0.386 115.380 115.700 0.108 0.000 2.399 252 S HA -0.056 4.413 4.470 -0.002 0.000 0.231 252 S C 1.869 176.472 174.600 0.004 0.000 1.022 252 S CA 1.237 59.452 58.200 0.026 0.000 0.983 252 S CB -0.532 62.673 63.200 0.008 0.000 0.803 252 S HN 0.484 nan 8.310 nan 0.000 0.480 253 L N 1.357 122.601 121.223 0.034 0.000 2.072 253 L HA 0.034 4.373 4.340 -0.002 0.000 0.205 253 L C 2.728 179.625 176.870 0.046 0.000 1.079 253 L CA 1.344 56.194 54.840 0.016 0.000 0.752 253 L CB -0.360 41.702 42.059 0.005 0.000 0.906 253 L HN 0.426 nan 8.230 nan 0.000 0.436 254 V N -1.018 118.974 119.914 0.130 0.000 2.594 254 V HA -0.281 3.837 4.120 -0.002 0.000 0.253 254 V C 2.074 178.317 176.094 0.249 0.000 1.069 254 V CA 2.237 64.672 62.300 0.224 0.000 1.082 254 V CB -0.387 31.597 31.823 0.267 0.000 0.680 254 V HN 0.604 nan 8.190 nan 0.000 0.469 255 E N -0.486 119.705 120.200 -0.015 0.000 2.347 255 E HA -0.200 4.149 4.350 -0.002 0.000 0.196 255 E C 2.099 178.560 176.600 -0.231 0.000 1.008 255 E CA 1.026 57.098 56.400 -0.546 0.000 0.852 255 E CB -0.079 29.097 29.700 -0.874 0.000 0.783 255 E HN 0.829 nan 8.360 nan 0.000 0.505 256 Q N -0.359 119.380 119.800 -0.100 0.000 2.425 256 Q HA 0.104 4.443 4.340 -0.002 0.000 0.204 256 Q C 0.356 176.343 176.000 -0.022 0.000 0.933 256 Q CA 0.064 55.830 55.803 -0.062 0.000 0.939 256 Q CB 0.293 29.004 28.738 -0.045 0.000 1.044 256 Q HN 0.319 nan 8.270 nan 0.000 0.513 257 M N 0.801 120.406 119.600 0.009 0.000 2.228 257 M HA 0.179 4.657 4.480 -0.002 0.000 0.326 257 M C 0.269 176.585 176.300 0.025 0.000 1.122 257 M CA -0.041 55.272 55.300 0.022 0.000 1.161 257 M CB 0.677 33.299 32.600 0.037 0.000 1.437 257 M HN -0.033 nan 8.290 nan 0.000 0.465 258 R N 0.291 120.803 120.500 0.020 0.000 2.694 258 R HA 0.157 4.496 4.340 -0.002 0.000 0.268 258 R C -0.284 176.037 176.300 0.035 0.000 1.061 258 R CA 0.017 56.130 56.100 0.021 0.000 1.133 258 R CB 0.236 30.545 30.300 0.015 0.000 1.020 258 R HN 0.567 nan 8.270 nan 0.000 0.475 259 T N 1.188 115.765 114.554 0.038 0.000 2.870 259 T HA 0.231 4.579 4.350 -0.002 0.000 0.300 259 T C 1.122 175.845 174.700 0.039 0.000 0.989 259 T CA 1.023 63.153 62.100 0.049 0.000 1.139 259 T CB 0.971 69.868 68.868 0.048 0.000 0.920 259 T HN 0.849 nan 8.240 nan 0.000 0.537 260 G N 2.921 111.746 108.800 0.042 0.000 2.157 260 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.239 260 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.239 260 G C 0.431 175.346 174.900 0.026 0.000 0.982 260 G CA 0.004 45.126 45.100 0.036 0.000 0.650 260 G HN 0.746 nan 8.290 nan 0.000 0.527 261 S N -0.908 114.801 115.700 0.016 0.000 2.593 261 S HA 0.612 5.080 4.470 -0.002 0.000 0.269 261 S C 0.372 174.954 174.600 -0.029 0.000 1.334 261 S CA 0.326 58.525 58.200 -0.003 0.000 1.015 261 S CB 1.996 65.192 63.200 -0.006 0.000 0.912 261 S HN 1.575 nan 8.310 nan 0.000 0.541 262 V N 3.012 122.900 119.914 -0.042 0.000 2.735 262 V HA 0.720 4.838 4.120 -0.002 0.000 0.310 262 V C -1.186 174.832 176.094 -0.127 0.000 1.061 262 V CA -0.695 61.556 62.300 -0.081 0.000 0.913 262 V CB 1.382 33.199 31.823 -0.010 0.000 1.005 262 V HN 0.782 nan 8.190 nan 0.000 0.428 263 I N 5.542 125.973 120.570 -0.232 0.000 2.465 263 I HA 0.659 4.828 4.170 -0.002 0.000 0.291 263 I C -0.856 175.171 176.117 -0.150 0.000 1.014 263 I CA -0.913 60.251 61.300 -0.226 0.000 1.093 263 I CB 2.196 39.959 38.000 -0.396 0.000 1.267 263 I HN 0.453 nan 8.210 nan 0.000 0.431 264 V N 4.383 124.266 119.914 -0.051 0.000 2.638 264 V HA 0.428 4.547 4.120 -0.002 0.000 0.306 264 V C -1.029 175.088 176.094 0.039 0.000 1.052 264 V CA -0.512 61.815 62.300 0.044 0.000 0.885 264 V CB 2.203 34.082 31.823 0.093 0.000 0.999 264 V HN 0.646 nan 8.190 nan 0.000 0.424 265 D N 3.099 123.531 120.400 0.053 0.000 2.505 265 D HA 0.341 4.980 4.640 -0.002 0.000 0.250 265 D C 0.634 176.973 176.300 0.065 0.000 1.164 265 D CA -0.335 53.690 54.000 0.042 0.000 0.870 265 D CB 2.413 43.225 40.800 0.020 0.000 1.160 265 D HN 0.204 nan 8.370 nan 0.000 0.549 266 V N 3.098 123.055 119.914 0.072 0.000 2.594 266 V HA -0.131 3.988 4.120 -0.002 0.000 0.253 266 V C 2.032 178.161 176.094 0.058 0.000 1.069 266 V CA 1.942 64.291 62.300 0.082 0.000 1.082 266 V CB -0.525 31.347 31.823 0.080 0.000 0.680 266 V HN 0.672 nan 8.190 nan 0.000 0.469 267 A N 0.121 122.968 122.820 0.044 0.000 2.370 267 A HA 0.237 4.556 4.320 -0.002 0.000 0.238 267 A C 2.050 179.649 177.584 0.026 0.000 1.289 267 A CA 0.668 52.725 52.037 0.034 0.000 0.885 267 A CB -0.455 18.564 19.000 0.032 0.000 0.961 267 A HN 0.450 nan 8.150 nan 0.000 0.499 268 V N -0.115 119.812 119.914 0.022 0.000 2.278 268 V HA -0.342 3.776 4.120 -0.002 0.000 0.251 268 V C 2.161 178.259 176.094 0.007 0.000 1.062 268 V CA 2.386 64.693 62.300 0.011 0.000 1.038 268 V CB -1.076 30.739 31.823 -0.014 0.000 0.646 268 V HN 0.726 nan 8.190 nan 0.000 0.447 269 D N -0.477 119.920 120.400 -0.005 0.000 2.219 269 D HA -0.228 4.410 4.640 -0.002 0.000 0.205 269 D C 2.039 178.336 176.300 -0.004 0.000 0.970 269 D CA 1.696 55.687 54.000 -0.016 0.000 0.851 269 D CB -0.239 40.537 40.800 -0.040 0.000 0.943 269 D HN 0.641 nan 8.370 nan 0.000 0.488 270 Q N -0.246 119.559 119.800 0.008 0.000 2.373 270 Q HA 0.283 4.622 4.340 -0.002 0.000 0.210 270 Q C 0.124 176.136 176.000 0.020 0.000 0.913 270 Q CA 0.672 56.486 55.803 0.018 0.000 0.911 270 Q CB 0.733 29.487 28.738 0.027 0.000 1.040 270 Q HN 0.429 nan 8.270 nan 0.000 0.521 271 G N -0.126 108.686 108.800 0.021 0.000 3.313 271 G HA2 0.107 4.066 3.960 -0.002 0.000 0.659 271 G HA3 0.107 4.066 3.960 -0.002 0.000 0.659 271 G C -0.369 174.545 174.900 0.025 0.000 1.286 271 G CA -0.648 44.466 45.100 0.024 0.000 1.077 271 G HN 0.285 nan 8.290 nan 0.000 0.551 272 G N -0.683 108.134 108.800 0.028 0.000 2.537 272 G HA2 0.611 4.569 3.960 -0.002 0.000 0.297 272 G HA3 0.611 4.569 3.960 -0.002 0.000 0.297 272 G C 1.426 176.338 174.900 0.020 0.000 1.310 272 G CA 0.279 45.394 45.100 0.025 0.000 1.027 272 G HN 2.030 nan 8.290 nan 0.000 0.505 273 C N -1.196 118.112 119.300 0.013 0.000 2.697 273 C HA 0.492 4.951 4.460 -0.002 0.000 0.267 273 C C 0.409 175.401 174.990 0.003 0.000 1.278 273 C CA -0.851 58.169 59.018 0.004 0.000 1.708 273 C CB -1.413 26.323 27.740 -0.007 0.000 1.860 273 C HN 0.167 nan 8.230 nan 0.000 0.589 274 V N 1.881 121.804 119.914 0.015 0.000 2.357 274 V HA 0.235 4.353 4.120 -0.002 0.000 0.284 274 V C 1.271 177.397 176.094 0.052 0.000 1.018 274 V CA 0.076 62.392 62.300 0.027 0.000 0.841 274 V CB 1.158 32.992 31.823 0.018 0.000 0.991 274 V HN 0.480 nan 8.190 nan 0.000 0.437 275 E N 3.661 123.894 120.200 0.056 0.000 2.065 275 E HA -0.272 4.076 4.350 -0.002 0.000 0.201 275 E C 1.889 178.538 176.600 0.082 0.000 1.016 275 E CA 2.446 58.884 56.400 0.064 0.000 0.818 275 E CB 0.102 29.840 29.700 0.064 0.000 0.749 275 E HN 0.916 nan 8.360 nan 0.000 0.453 276 T N -1.151 113.468 114.554 0.108 0.000 3.118 276 T HA 0.018 4.366 4.350 -0.002 0.000 0.260 276 T C 0.609 175.397 174.700 0.148 0.000 1.139 276 T CA -0.174 61.987 62.100 0.102 0.000 1.085 276 T CB 0.078 68.992 68.868 0.078 0.000 0.934 276 T HN 0.007 nan 8.240 nan 0.000 0.518 277 L N 3.692 125.023 121.223 0.179 0.000 2.281 277 L HA 0.447 4.786 4.340 -0.002 0.000 0.285 277 L C -0.341 176.601 176.870 0.120 0.000 1.074 277 L CA -0.597 54.344 54.840 0.168 0.000 0.817 277 L CB 0.227 42.351 42.059 0.109 0.000 1.168 277 L HN 0.534 nan 8.230 nan 0.000 0.434 278 H N 3.310 122.490 119.070 0.184 0.000 2.894 278 H HA 0.777 5.332 4.556 -0.002 0.000 0.368 278 H C -2.833 172.515 175.328 0.032 0.000 1.181 278 H CA -2.770 53.303 56.048 0.041 0.000 1.146 278 H CB 0.416 30.139 29.762 -0.064 0.000 1.839 278 H HN 0.321 nan 8.280 nan 0.000 0.557 279 P HA 0.152 nan 4.420 nan 0.000 0.269 279 P C -0.215 177.134 177.300 0.082 0.000 1.209 279 P CA -0.001 63.124 63.100 0.042 0.000 0.776 279 P CB 0.751 32.455 31.700 0.006 0.000 0.876 280 T N -2.007 112.513 114.554 -0.057 0.000 2.888 280 T HA 0.668 5.016 4.350 -0.002 0.000 0.288 280 T C -0.116 174.505 174.700 -0.131 0.000 1.063 280 T CA -0.744 61.318 62.100 -0.062 0.000 1.010 280 T CB 0.953 69.767 68.868 -0.090 0.000 1.214 280 T HN 0.350 nan 8.240 nan 0.000 0.533 281 S N -0.797 114.847 115.700 -0.093 0.000 2.687 281 S HA 0.370 4.838 4.470 -0.002 0.000 0.283 281 S C 0.682 175.220 174.600 -0.105 0.000 1.170 281 S CA -0.588 57.570 58.200 -0.069 0.000 1.008 281 S CB 0.526 63.731 63.200 0.009 0.000 1.026 281 S HN 0.797 nan 8.310 nan 0.000 0.541 282 H N 0.923 119.979 119.070 -0.024 0.000 2.387 282 H HA -0.067 4.487 4.556 -0.002 0.000 0.299 282 H C 2.461 177.806 175.328 0.029 0.000 1.099 282 H CA 2.454 58.507 56.048 0.009 0.000 1.315 282 H CB -0.430 29.357 29.762 0.041 0.000 1.380 282 H HN 0.885 nan 8.280 nan 0.000 0.513 283 T N -2.193 112.445 114.554 0.141 0.000 2.915 283 T HA -0.076 4.273 4.350 -0.002 0.000 0.269 283 T C 1.011 175.752 174.700 0.068 0.000 1.071 283 T CA 0.777 62.935 62.100 0.097 0.000 1.132 283 T CB 0.245 69.156 68.868 0.071 0.000 0.878 283 T HN 0.267 nan 8.240 nan 0.000 0.479 284 Q N 0.957 120.780 119.800 0.037 0.000 3.484 284 Q HA 0.222 4.561 4.340 -0.002 0.000 0.255 284 Q C -2.258 173.729 176.000 -0.022 0.000 0.909 284 Q CA -1.589 54.230 55.803 0.026 0.000 0.774 284 Q CB 2.237 30.990 28.738 0.025 0.000 1.431 284 Q HN 0.315 nan 8.270 nan 0.000 0.423 285 P HA -0.144 nan 4.420 nan 0.000 0.218 285 P C 0.643 177.772 177.300 -0.286 0.000 1.149 285 P CA 1.393 64.373 63.100 -0.202 0.000 0.817 285 P CB 0.312 31.988 31.700 -0.041 0.000 0.785 286 T N -2.823 111.625 114.554 -0.177 0.000 2.916 286 T HA 0.623 4.971 4.350 -0.002 0.000 0.292 286 T C -0.927 173.756 174.700 -0.029 0.000 1.064 286 T CA -0.796 61.167 62.100 -0.229 0.000 1.011 286 T CB 1.960 70.596 68.868 -0.387 0.000 1.152 286 T HN 0.166 nan 8.240 nan 0.000 0.510 287 Y N -1.864 118.358 120.300 -0.130 0.000 2.638 287 Y HA 0.792 5.341 4.550 -0.001 0.000 0.335 287 Y C -1.033 174.822 175.900 -0.077 0.000 1.155 287 Y CA -1.312 56.723 58.100 -0.108 0.000 1.046 287 Y CB 1.038 39.410 38.460 -0.147 0.000 1.303 287 Y HN 0.735 nan 8.280 nan 0.000 0.460 288 E N 1.161 121.381 120.200 0.035 0.000 2.191 288 E HA 0.687 5.035 4.350 -0.002 0.000 0.274 288 E C -1.533 175.035 176.600 -0.053 0.000 0.948 288 E CA -1.231 55.167 56.400 -0.002 0.000 0.802 288 E CB 2.760 32.480 29.700 0.034 0.000 1.137 288 E HN 0.510 nan 8.360 nan 0.000 0.397 289 V N 4.124 123.963 119.914 -0.125 0.000 2.532 289 V HA 0.144 4.263 4.120 -0.002 0.000 0.294 289 V C -0.846 175.122 176.094 -0.209 0.000 1.036 289 V CA -0.627 61.461 62.300 -0.353 0.000 0.876 289 V CB 0.584 32.023 31.823 -0.641 0.000 1.012 289 V HN 0.774 nan 8.190 nan 0.000 0.432 290 F N 2.827 122.810 119.950 0.055 0.000 2.926 290 F HA -0.192 4.334 4.527 -0.003 0.000 0.288 290 F C 1.577 177.404 175.800 0.046 0.000 0.756 290 F CA 1.405 59.435 58.000 0.049 0.000 1.292 290 F CB -1.841 37.191 39.000 0.054 0.000 1.482 290 F HN 1.091 nan 8.300 nan 0.000 0.400 291 G N -1.242 107.668 108.800 0.184 0.000 2.159 291 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.256 291 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.256 291 G C -0.048 174.916 174.900 0.108 0.000 0.977 291 G CA 0.032 45.205 45.100 0.122 0.000 0.652 291 G HN 0.811 nan 8.290 nan 0.000 0.531 292 V N 1.360 121.357 119.914 0.137 0.000 2.394 292 V HA 0.518 4.636 4.120 -0.002 0.000 0.282 292 V C 0.866 177.006 176.094 0.077 0.000 1.031 292 V CA -0.789 61.566 62.300 0.090 0.000 0.881 292 V CB 1.814 33.704 31.823 0.111 0.000 0.982 292 V HN 0.269 nan 8.190 nan 0.000 0.451 293 V N 5.354 125.253 119.914 -0.025 0.000 2.508 293 V HA 0.218 4.337 4.120 -0.002 0.000 0.281 293 V C -0.216 175.724 176.094 -0.256 0.000 1.041 293 V CA -0.292 61.961 62.300 -0.078 0.000 1.016 293 V CB 0.235 32.021 31.823 -0.061 0.000 0.984 293 V HN 0.839 nan 8.190 nan 0.000 0.478 294 H N 3.621 122.375 119.070 -0.526 0.000 2.481 294 H HA 0.449 5.004 4.556 -0.001 0.000 0.333 294 H C -0.879 174.081 175.328 -0.614 0.000 1.066 294 H CA -0.536 55.108 56.048 -0.675 0.000 1.209 294 H CB 0.971 29.939 29.762 -1.325 0.000 1.445 294 H HN 0.663 nan 8.280 nan 0.000 0.488 295 Y N 2.070 122.094 120.300 -0.460 0.000 2.342 295 Y HA 0.469 5.019 4.550 -0.001 0.000 0.338 295 Y C 0.576 176.308 175.900 -0.280 0.000 0.965 295 Y CA -0.590 57.239 58.100 -0.452 0.000 1.159 295 Y CB 1.144 39.321 38.460 -0.472 0.000 1.157 295 Y HN 0.804 nan 8.280 nan 0.000 0.486 296 G N 5.032 113.440 108.800 -0.654 0.000 3.969 296 G HA2 0.249 4.208 3.960 -0.002 0.000 0.291 296 G HA3 0.249 4.208 3.960 -0.002 0.000 0.291 296 G C -1.038 173.551 174.900 -0.519 0.000 1.016 296 G CA -0.184 44.663 45.100 -0.420 0.000 0.819 296 G HN 0.476 nan 8.290 nan 0.000 0.493 297 V N 2.196 121.518 119.914 -0.986 0.000 2.508 297 V HA 0.275 4.393 4.120 -0.002 0.000 0.281 297 V C -1.768 174.109 176.094 -0.361 0.000 1.041 297 V CA -1.125 60.754 62.300 -0.702 0.000 1.016 297 V CB 1.288 32.589 31.823 -0.870 0.000 0.984 297 V HN 0.124 nan 8.190 nan 0.000 0.478 298 P HA 0.295 nan 4.420 nan 0.000 0.284 298 P C 0.077 177.376 177.300 -0.001 0.000 1.287 298 P CA -0.790 62.266 63.100 -0.074 0.000 0.824 298 P CB 0.351 32.011 31.700 -0.067 0.000 1.180 299 N N 0.039 118.760 118.700 0.035 0.000 2.681 299 N HA -0.167 4.571 4.740 -0.002 0.000 0.259 299 N C 0.555 176.161 175.510 0.159 0.000 1.066 299 N CA 0.200 53.295 53.050 0.074 0.000 0.717 299 N CB -0.671 37.855 38.487 0.067 0.000 0.885 299 N HN 0.385 nan 8.380 nan 0.000 0.547 300 M N 0.444 120.166 119.600 0.203 0.000 2.108 300 M HA -0.141 4.337 4.480 -0.002 0.000 0.261 300 M C -0.795 175.680 176.300 0.293 0.000 1.066 300 M CA 1.902 57.405 55.300 0.338 0.000 1.107 300 M CB -0.834 32.009 32.600 0.404 0.000 1.356 300 M HN 0.230 nan 8.290 nan 0.000 0.406 301 P HA -0.092 nan 4.420 nan 0.000 0.223 301 P C 1.172 178.586 177.300 0.191 0.000 1.144 301 P CA 1.492 64.691 63.100 0.164 0.000 0.783 301 P CB -0.436 31.338 31.700 0.123 0.000 0.771 302 G N 0.045 108.977 108.800 0.220 0.000 2.535 302 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.218 302 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.218 302 G C 1.480 176.561 174.900 0.301 0.000 1.122 302 G CA 0.645 45.900 45.100 0.259 0.000 0.769 302 G HN 0.333 nan 8.290 nan 0.000 0.549 303 A N 0.100 123.093 122.820 0.288 0.000 2.119 303 A HA 0.305 4.624 4.320 -0.002 0.000 0.216 303 A C 1.477 179.163 177.584 0.170 0.000 1.152 303 A CA 1.336 53.530 52.037 0.261 0.000 0.708 303 A CB -0.060 19.154 19.000 0.356 0.000 0.805 303 A HN 0.914 nan 8.150 nan 0.000 0.460 304 V N -3.754 116.259 119.914 0.165 0.000 2.361 304 V HA 0.335 4.453 4.120 -0.002 0.000 0.252 304 V C -2.016 174.176 176.094 0.164 0.000 0.986 304 V CA -1.247 61.138 62.300 0.142 0.000 1.033 304 V CB 0.821 32.717 31.823 0.121 0.000 1.282 304 V HN 0.132 nan 8.190 nan 0.000 0.514 305 P HA -0.146 nan 4.420 nan 0.000 0.218 305 P C 1.420 178.814 177.300 0.157 0.000 1.149 305 P CA 1.403 64.613 63.100 0.184 0.000 0.817 305 P CB 0.279 32.111 31.700 0.220 0.000 0.785 306 W N 1.384 122.670 121.300 -0.023 0.000 2.378 306 W HA -0.138 4.519 4.660 -0.005 0.000 0.313 306 W C 2.257 178.803 176.519 0.044 0.000 1.197 306 W CA 2.560 59.856 57.345 -0.082 0.000 1.304 306 W CB -1.147 28.216 29.460 -0.161 0.000 1.148 306 W HN -0.148 nan 8.180 nan 0.000 0.494 307 T N 0.658 115.309 114.554 0.162 0.000 2.708 307 T HA -0.194 4.155 4.350 -0.002 0.000 0.266 307 T C 1.932 176.601 174.700 -0.051 0.000 1.037 307 T CA 2.133 64.233 62.100 0.001 0.000 1.146 307 T CB -1.030 67.938 68.868 0.165 0.000 0.865 307 T HN 0.252 nan 8.240 nan 0.000 0.435 308 A N 1.267 124.110 122.820 0.038 0.000 1.933 308 A HA -0.137 4.181 4.320 -0.002 0.000 0.218 308 A C 2.550 180.154 177.584 0.035 0.000 1.175 308 A CA 2.116 54.185 52.037 0.053 0.000 0.628 308 A CB -1.259 17.804 19.000 0.106 0.000 0.814 308 A HN 0.480 nan 8.150 nan 0.000 0.444 309 T N 0.052 114.632 114.554 0.043 0.000 2.708 309 T HA -0.177 4.171 4.350 -0.002 0.000 0.266 309 T C 2.075 176.758 174.700 -0.028 0.000 1.037 309 T CA 1.764 63.901 62.100 0.061 0.000 1.146 309 T CB -0.261 68.729 68.868 0.205 0.000 0.865 309 T HN 0.638 nan 8.240 nan 0.000 0.435 310 Q N 0.513 120.244 119.800 -0.114 0.000 2.079 310 Q HA 0.035 4.373 4.340 -0.002 0.000 0.200 310 Q C 2.761 178.692 176.000 -0.116 0.000 0.974 310 Q CA 1.274 56.980 55.803 -0.162 0.000 0.840 310 Q CB -0.306 28.251 28.738 -0.301 0.000 0.898 310 Q HN 0.543 nan 8.270 nan 0.000 0.430 311 A N 0.986 123.751 122.820 -0.092 0.000 1.902 311 A HA -0.190 4.128 4.320 -0.002 0.000 0.217 311 A C 2.062 179.613 177.584 -0.056 0.000 1.181 311 A CA 1.254 53.257 52.037 -0.056 0.000 0.623 311 A CB -0.622 18.364 19.000 -0.023 0.000 0.818 311 A HN 0.351 nan 8.150 nan 0.000 0.443 312 L N 0.266 121.455 121.223 -0.057 0.000 2.027 312 L HA -0.144 4.194 4.340 -0.002 0.000 0.206 312 L C 1.837 178.616 176.870 -0.151 0.000 1.074 312 L CA 2.472 57.249 54.840 -0.105 0.000 0.745 312 L CB -0.769 41.236 42.059 -0.091 0.000 0.898 312 L HN 0.351 nan 8.230 nan 0.000 0.433 313 N N 0.201 118.830 118.700 -0.118 0.000 2.149 313 N HA -0.182 4.556 4.740 -0.002 0.000 0.188 313 N C 1.540 176.998 175.510 -0.087 0.000 1.019 313 N CA 1.344 54.328 53.050 -0.109 0.000 0.857 313 N CB -0.456 37.973 38.487 -0.096 0.000 0.997 313 N HN 0.393 nan 8.380 nan 0.000 0.426 314 N N -0.390 118.263 118.700 -0.079 0.000 2.289 314 N HA -0.040 4.699 4.740 -0.002 0.000 0.184 314 N C 1.331 176.813 175.510 -0.046 0.000 1.016 314 N CA 0.775 53.789 53.050 -0.060 0.000 0.872 314 N CB -0.186 38.270 38.487 -0.052 0.000 0.973 314 N HN 0.150 nan 8.380 nan 0.000 0.433 315 S N -0.791 114.878 115.700 -0.051 0.000 2.441 315 S HA -0.023 4.446 4.470 -0.002 0.000 0.224 315 S C 2.034 176.656 174.600 0.037 0.000 1.043 315 S CA 1.097 59.288 58.200 -0.014 0.000 0.948 315 S CB -0.062 63.123 63.200 -0.025 0.000 0.810 315 S HN 0.632 nan 8.310 nan 0.000 0.504 316 T N 0.824 115.346 114.554 -0.053 0.000 2.985 316 T HA 0.178 4.526 4.350 -0.002 0.000 0.266 316 T C 1.774 176.554 174.700 0.135 0.000 1.076 316 T CA 0.205 62.310 62.100 0.008 0.000 1.135 316 T CB -0.494 68.187 68.868 -0.312 0.000 0.890 316 T HN 0.154 nan 8.240 nan 0.000 0.480 317 L N 1.862 123.102 121.223 0.027 0.000 1.991 317 L HA -0.083 4.255 4.340 -0.002 0.000 0.221 317 L C -0.403 176.473 176.870 0.010 0.000 1.079 317 L CA 2.452 57.304 54.840 0.020 0.000 0.778 317 L CB -1.352 40.694 42.059 -0.022 0.000 0.893 317 L HN 0.262 nan 8.230 nan 0.000 0.437 318 P HA -0.183 nan 4.420 nan 0.000 0.219 318 P C 1.062 178.229 177.300 -0.222 0.000 1.146 318 P CA 1.578 64.561 63.100 -0.194 0.000 0.808 318 P CB -0.143 31.355 31.700 -0.337 0.000 0.779 319 Y N -0.578 119.772 120.300 0.085 0.000 2.243 319 Y HA -0.087 4.461 4.550 -0.003 0.000 0.293 319 Y C 2.596 178.556 175.900 0.100 0.000 1.124 319 Y CA 0.595 58.763 58.100 0.114 0.000 1.159 319 Y CB -1.462 37.155 38.460 0.261 0.000 1.008 319 Y HN -0.277 nan 8.280 nan 0.000 0.527 320 V N -0.938 119.172 119.914 0.328 0.000 2.287 320 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 320 V C 2.233 178.357 176.094 0.050 0.000 1.053 320 V CA 1.704 64.133 62.300 0.215 0.000 1.027 320 V CB -0.951 30.991 31.823 0.198 0.000 0.646 320 V HN 0.223 nan 8.190 nan 0.000 0.447 321 V N -0.524 119.412 119.914 0.037 0.000 2.343 321 V HA -0.286 3.832 4.120 -0.002 0.000 0.247 321 V C 2.439 178.532 176.094 -0.001 0.000 1.051 321 V CA 2.150 64.457 62.300 0.013 0.000 1.036 321 V CB -0.655 31.190 31.823 0.036 0.000 0.654 321 V HN 0.501 nan 8.190 nan 0.000 0.451 322 K N -0.397 120.003 120.400 -0.000 0.000 2.063 322 K HA -0.137 4.182 4.320 -0.002 0.000 0.208 322 K C 2.107 178.694 176.600 -0.022 0.000 1.048 322 K CA 1.459 57.744 56.287 -0.002 0.000 0.928 322 K CB -0.225 32.281 32.500 0.009 0.000 0.713 322 K HN 0.364 nan 8.250 nan 0.000 0.442 323 L N -0.131 121.064 121.223 -0.046 0.000 2.056 323 L HA -0.145 4.193 4.340 -0.002 0.000 0.207 323 L C 2.475 179.277 176.870 -0.113 0.000 1.078 323 L CA 1.083 55.867 54.840 -0.093 0.000 0.749 323 L CB -0.448 41.520 42.059 -0.151 0.000 0.901 323 L HN 0.224 nan 8.230 nan 0.000 0.433 324 A N -0.000 122.711 122.820 -0.182 0.000 1.969 324 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 324 A C 1.989 179.452 177.584 -0.202 0.000 1.169 324 A CA 1.651 53.465 52.037 -0.370 0.000 0.635 324 A CB -0.403 18.077 19.000 -0.867 0.000 0.810 324 A HN 0.409 nan 8.150 nan 0.000 0.445 325 N N -0.151 118.533 118.700 -0.028 0.000 2.148 325 N HA -0.065 4.674 4.740 -0.002 0.000 0.186 325 N C 1.666 177.210 175.510 0.057 0.000 1.031 325 N CA 1.482 54.606 53.050 0.124 0.000 0.848 325 N CB -0.347 38.209 38.487 0.116 0.000 1.005 325 N HN 0.647 nan 8.380 nan 0.000 0.427 326 Q N -0.053 119.756 119.800 0.016 0.000 2.356 326 Q HA 0.281 4.619 4.340 -0.002 0.000 0.205 326 Q C 0.941 176.935 176.000 -0.010 0.000 0.901 326 Q CA 0.175 55.981 55.803 0.006 0.000 0.938 326 Q CB 0.746 29.484 28.738 0.001 0.000 1.081 326 Q HN 0.298 nan 8.270 nan 0.000 0.517 327 G N 1.852 110.638 108.800 -0.025 0.000 2.594 327 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.297 327 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.297 327 G C 0.446 175.320 174.900 -0.043 0.000 1.273 327 G CA 0.229 45.308 45.100 -0.036 0.000 0.974 327 G HN 0.297 nan 8.290 nan 0.000 0.552 328 L N 0.421 121.621 121.223 -0.038 0.000 2.549 328 L HA 0.069 4.408 4.340 -0.002 0.000 0.230 328 L C 2.597 179.449 176.870 -0.029 0.000 1.162 328 L CA 1.948 56.764 54.840 -0.040 0.000 0.834 328 L CB -0.188 41.852 42.059 -0.032 0.000 0.947 328 L HN 0.549 nan 8.230 nan 0.000 0.452 329 K N -0.239 120.149 120.400 -0.021 0.000 2.296 329 K HA 0.025 4.344 4.320 -0.002 0.000 0.200 329 K C 2.026 178.619 176.600 -0.012 0.000 1.048 329 K CA 0.945 57.224 56.287 -0.013 0.000 0.966 329 K CB -0.050 32.446 32.500 -0.006 0.000 0.754 329 K HN 0.219 nan 8.250 nan 0.000 0.466 330 A N 0.604 123.414 122.820 -0.017 0.000 2.024 330 A HA -0.121 4.197 4.320 -0.002 0.000 0.220 330 A C 1.831 179.410 177.584 -0.007 0.000 1.164 330 A CA 1.354 53.385 52.037 -0.010 0.000 0.643 330 A CB -0.679 18.310 19.000 -0.018 0.000 0.806 330 A HN 0.325 nan 8.150 nan 0.000 0.451 331 L N -1.290 119.920 121.223 -0.022 0.000 2.376 331 L HA -0.057 4.282 4.340 -0.002 0.000 0.219 331 L C 1.531 178.398 176.870 -0.007 0.000 1.133 331 L CA 0.964 55.792 54.840 -0.020 0.000 0.816 331 L CB -0.247 41.793 42.059 -0.032 0.000 0.933 331 L HN 0.365 nan 8.230 nan 0.000 0.449 332 E N -1.092 119.106 120.200 -0.004 0.000 2.569 332 E HA 0.032 4.381 4.350 -0.002 0.000 0.205 332 E C 1.111 177.714 176.600 0.004 0.000 1.006 332 E CA 0.372 56.772 56.400 -0.000 0.000 0.985 332 E CB 0.458 30.157 29.700 -0.003 0.000 1.060 332 E HN 0.427 nan 8.360 nan 0.000 0.460 333 T N -3.759 110.800 114.554 0.009 0.000 3.048 333 T HA 0.075 4.424 4.350 -0.002 0.000 0.254 333 T C 0.494 175.208 174.700 0.024 0.000 0.942 333 T CA -0.340 61.767 62.100 0.013 0.000 0.931 333 T CB 0.453 69.328 68.868 0.011 0.000 1.220 333 T HN -0.124 nan 8.240 nan 0.000 0.503 334 D N 1.503 121.923 120.400 0.033 0.000 2.414 334 D HA 0.268 4.907 4.640 -0.002 0.000 0.232 334 D C -0.188 176.141 176.300 0.050 0.000 1.070 334 D CA -0.250 53.786 54.000 0.060 0.000 0.839 334 D CB 1.750 42.614 40.800 0.107 0.000 1.079 334 D HN 0.010 nan 8.370 nan 0.000 0.521 335 D N 2.600 123.029 120.400 0.048 0.000 2.144 335 D HA -0.118 4.521 4.640 -0.002 0.000 0.200 335 D C 1.732 178.056 176.300 0.039 0.000 0.978 335 D CA 0.698 54.720 54.000 0.036 0.000 0.833 335 D CB 0.364 41.183 40.800 0.032 0.000 0.961 335 D HN 0.532 nan 8.370 nan 0.000 0.470 336 A N 1.012 123.869 122.820 0.061 0.000 1.902 336 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 336 A C 2.366 179.942 177.584 -0.013 0.000 1.181 336 A CA 0.704 52.766 52.037 0.041 0.000 0.623 336 A CB -0.673 18.378 19.000 0.084 0.000 0.818 336 A HN 0.179 nan 8.150 nan 0.000 0.443 337 L N -0.860 120.360 121.223 -0.006 0.000 2.027 337 L HA -0.198 4.140 4.340 -0.002 0.000 0.206 337 L C 3.133 179.979 176.870 -0.040 0.000 1.074 337 L CA 1.192 55.993 54.840 -0.065 0.000 0.745 337 L CB -0.635 41.411 42.059 -0.022 0.000 0.898 337 L HN 0.475 nan 8.230 nan 0.000 0.433 338 A N -0.158 122.657 122.820 -0.008 0.000 1.927 338 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 338 A C 2.213 179.812 177.584 0.025 0.000 1.185 338 A CA 1.748 53.785 52.037 0.001 0.000 0.639 338 A CB -0.387 18.617 19.000 0.006 0.000 0.820 338 A HN 0.292 nan 8.150 nan 0.000 0.451 339 K N -0.930 119.493 120.400 0.039 0.000 2.365 339 K HA -0.053 4.265 4.320 -0.002 0.000 0.199 339 K C 1.910 178.595 176.600 0.142 0.000 1.045 339 K CA 0.933 57.279 56.287 0.098 0.000 0.962 339 K CB -0.354 32.195 32.500 0.081 0.000 0.759 339 K HN 0.510 nan 8.250 nan 0.000 0.469 340 G N 1.038 109.867 108.800 0.049 0.000 2.551 340 G HA2 -0.089 3.869 3.960 -0.002 0.000 0.216 340 G HA3 -0.089 3.869 3.960 -0.002 0.000 0.216 340 G C 0.507 175.424 174.900 0.028 0.000 1.137 340 G CA -0.285 44.828 45.100 0.022 0.000 0.798 340 G HN 0.125 nan 8.290 nan 0.000 0.536 341 L N 1.529 122.780 121.223 0.047 0.000 2.534 341 L HA 0.260 4.598 4.340 -0.002 0.000 0.271 341 L C 0.637 177.573 176.870 0.110 0.000 1.178 341 L CA 0.134 55.000 54.840 0.042 0.000 0.907 341 L CB 0.641 42.715 42.059 0.024 0.000 1.164 341 L HN -0.065 nan 8.230 nan 0.000 0.482 342 N N 2.742 121.479 118.700 0.061 0.000 2.503 342 N HA 0.245 4.984 4.740 -0.002 0.000 0.210 342 N C -0.961 174.594 175.510 0.074 0.000 1.077 342 N CA 0.257 53.358 53.050 0.086 0.000 0.855 342 N CB 0.707 39.203 38.487 0.016 0.000 1.323 342 N HN 0.351 nan 8.380 nan 0.000 0.452 343 V N 0.645 120.580 119.914 0.034 0.000 2.888 343 V HA 0.515 4.634 4.120 -0.002 0.000 0.309 343 V C -1.129 174.957 176.094 -0.013 0.000 1.114 343 V CA -0.744 61.566 62.300 0.016 0.000 0.940 343 V CB 2.550 34.375 31.823 0.003 0.000 1.021 343 V HN 0.059 nan 8.190 nan 0.000 0.426 344 Q N 2.743 122.529 119.800 -0.022 0.000 2.378 344 Q HA 0.563 4.902 4.340 -0.002 0.000 0.262 344 Q C -0.122 175.846 176.000 -0.053 0.000 0.978 344 Q CA 0.011 55.787 55.803 -0.044 0.000 0.918 344 Q CB 1.984 30.708 28.738 -0.024 0.000 1.415 344 Q HN 1.783 nan 8.270 nan 0.000 0.409 345 A N 3.548 126.297 122.820 -0.117 0.000 2.596 345 A HA -0.260 4.059 4.320 -0.002 0.000 0.300 345 A C -0.000 177.567 177.584 -0.028 0.000 1.495 345 A CA 2.045 54.005 52.037 -0.129 0.000 0.769 345 A CB -2.400 16.606 19.000 0.010 0.000 1.047 345 A HN 1.280 nan 8.150 nan 0.000 0.436 346 H N -3.362 115.702 119.070 -0.009 0.000 3.428 346 H HA -0.163 4.392 4.556 -0.002 0.000 0.204 346 H C 0.476 175.803 175.328 -0.002 0.000 1.078 346 H CA 1.594 57.636 56.048 -0.011 0.000 1.183 346 H CB -1.036 28.719 29.762 -0.013 0.000 1.132 346 H HN 0.913 nan 8.280 nan 0.000 0.323 347 R N 0.622 121.174 120.500 0.087 0.000 2.562 347 R HA 0.464 4.802 4.340 -0.002 0.000 0.298 347 R C -0.716 175.615 176.300 0.052 0.000 0.961 347 R CA -1.277 54.863 56.100 0.066 0.000 0.881 347 R CB 1.887 32.218 30.300 0.052 0.000 1.159 347 R HN -0.022 nan 8.270 nan 0.000 0.450 348 L N 4.184 125.444 121.223 0.062 0.000 2.295 348 L HA 0.134 4.473 4.340 -0.002 0.000 0.288 348 L C 0.283 177.191 176.870 0.063 0.000 1.079 348 L CA 0.380 55.265 54.840 0.076 0.000 0.830 348 L CB 1.301 43.422 42.059 0.103 0.000 1.200 348 L HN 0.581 nan 8.230 nan 0.000 0.438 349 V N 3.213 123.166 119.914 0.064 0.000 3.471 349 V HA 0.062 4.180 4.120 -0.002 0.000 0.258 349 V C 0.617 176.731 176.094 0.033 0.000 1.192 349 V CA 0.024 62.349 62.300 0.041 0.000 1.116 349 V CB -1.022 30.820 31.823 0.033 0.000 0.792 349 V HN 0.790 nan 8.190 nan 0.000 0.459 350 H N 2.882 121.958 119.070 0.010 0.000 2.944 350 H HA 0.194 4.748 4.556 -0.002 0.000 0.278 350 H C -1.354 173.972 175.328 -0.004 0.000 1.083 350 H CA -1.702 54.347 56.048 0.002 0.000 1.479 350 H CB 1.408 31.170 29.762 0.000 0.000 1.486 350 H HN 0.015 nan 8.280 nan 0.000 0.493 351 P HA -0.256 nan 4.420 nan 0.000 0.217 351 P C 0.944 178.209 177.300 -0.058 0.000 1.151 351 P CA 1.840 64.834 63.100 -0.176 0.000 0.849 351 P CB 0.183 31.743 31.700 -0.234 0.000 0.787 352 A N -0.669 122.178 122.820 0.046 0.000 1.968 352 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 352 A C 2.317 179.925 177.584 0.040 0.000 1.169 352 A CA 1.325 53.421 52.037 0.099 0.000 0.638 352 A CB -1.346 17.772 19.000 0.197 0.000 0.812 352 A HN 0.078 nan 8.150 nan 0.000 0.446 353 V N -0.199 119.771 119.914 0.093 0.000 2.591 353 V HA -0.230 3.888 4.120 -0.002 0.000 0.249 353 V C 2.459 178.510 176.094 -0.071 0.000 1.053 353 V CA 1.810 64.091 62.300 -0.032 0.000 1.068 353 V CB -0.859 31.002 31.823 0.065 0.000 0.689 353 V HN 0.593 nan 8.190 nan 0.000 0.462 354 Q N -0.376 119.430 119.800 0.010 0.000 2.079 354 Q HA -0.232 4.106 4.340 -0.002 0.000 0.200 354 Q C 2.403 178.394 176.000 -0.015 0.000 0.974 354 Q CA 1.448 57.266 55.803 0.024 0.000 0.840 354 Q CB -0.183 28.567 28.738 0.019 0.000 0.898 354 Q HN 0.604 nan 8.270 nan 0.000 0.430 355 Q N -0.075 119.699 119.800 -0.042 0.000 2.234 355 Q HA -0.149 4.190 4.340 -0.002 0.000 0.206 355 Q C 1.938 177.882 176.000 -0.093 0.000 0.980 355 Q CA 1.211 56.984 55.803 -0.050 0.000 0.869 355 Q CB 0.284 28.995 28.738 -0.045 0.000 0.912 355 Q HN 0.277 nan 8.270 nan 0.000 0.436 356 V N -0.717 119.069 119.914 -0.215 0.000 2.500 356 V HA -0.085 4.033 4.120 -0.002 0.000 0.243 356 V C 0.558 176.453 176.094 -0.332 0.000 1.039 356 V CA 0.985 63.056 62.300 -0.382 0.000 1.053 356 V CB -0.073 31.315 31.823 -0.725 0.000 0.695 356 V HN 0.141 nan 8.190 nan 0.000 0.463 357 F N 1.523 121.490 119.950 0.028 0.000 2.532 357 F HA 0.416 4.942 4.527 -0.002 0.000 0.313 357 F C -1.450 174.362 175.800 0.020 0.000 1.301 357 F CA -3.513 54.501 58.000 0.023 0.000 1.154 357 F CB -0.197 38.818 39.000 0.024 0.000 1.335 357 F HN 0.133 nan 8.300 nan 0.000 0.542 358 P HA -0.177 nan 4.420 nan 0.000 0.222 358 P C 0.689 178.038 177.300 0.081 0.000 1.142 358 P CA 1.531 64.677 63.100 0.077 0.000 0.788 358 P CB 0.189 31.919 31.700 0.049 0.000 0.767 359 D N -2.100 118.363 120.400 0.105 0.000 2.363 359 D HA 0.024 4.663 4.640 -0.002 0.000 0.214 359 D C 1.361 177.704 176.300 0.072 0.000 1.093 359 D CA -0.228 53.815 54.000 0.073 0.000 0.837 359 D CB -0.252 40.585 40.800 0.062 0.000 0.948 359 D HN 0.073 nan 8.370 nan 0.000 0.507 360 L N 0.758 122.046 121.223 0.109 0.000 2.556 360 L HA 0.409 4.748 4.340 -0.002 0.000 0.226 360 L C 1.119 178.038 176.870 0.082 0.000 1.089 360 L CA -0.016 54.880 54.840 0.094 0.000 0.864 360 L CB -0.135 42.018 42.059 0.156 0.000 1.067 360 L HN 0.040 nan 8.230 nan 0.000 0.477 361 A N 0.000 122.869 122.820 0.082 0.000 2.254 361 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 361 A CA 0.000 52.072 52.037 0.059 0.000 0.836 361 A CB 0.000 19.031 19.000 0.052 0.000 0.831 361 A HN 0.000 nan 8.150 nan 0.000 0.486