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 2bgc_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNAQAEEFKK YLETNGIKPK QFHKKELIFN QWDPQEYCIF LYDGITKLTS DATA SEQUENCE ISENGTIMNL QYYKGAFVIM SGFIDTETSV GYYNLEVISE QATAYVIKIN DATA SEQUENCE ELKELLSKNL THFFYVFQTL QKQVSYSLAK FNDFSINGKL GSICSQLLIL DATA SEQUENCE TYVYGKETPD GIKITLDNLT MQELGYSSGI AHSSAVSRII SKLKQEKVIV DATA SEQUENCE YKNSCFYVQN LDYLKRYAPK LDEWFYLAXP ATWGKLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.662 174.600 0.104 0.000 1.055 1 S CA 0.000 58.238 58.200 0.063 0.000 1.107 1 S CB 0.000 63.226 63.200 0.043 0.000 0.593 2 N N -0.326 118.431 118.700 0.095 0.000 2.159 2 N HA 0.225 4.964 4.740 -0.001 0.000 0.217 2 N C 1.149 176.716 175.510 0.096 0.000 1.223 2 N CA 0.555 53.678 53.050 0.122 0.000 0.896 2 N CB 0.239 38.799 38.487 0.123 0.000 1.064 2 N HN 0.574 nan 8.380 nan 0.000 0.518 3 A N 0.860 123.720 122.820 0.067 0.000 1.969 3 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 3 A C 2.027 179.625 177.584 0.024 0.000 1.169 3 A CA 1.017 53.087 52.037 0.054 0.000 0.635 3 A CB -0.261 18.762 19.000 0.040 0.000 0.810 3 A HN 0.374 nan 8.150 nan 0.000 0.445 4 Q N -0.436 119.357 119.800 -0.011 0.000 2.077 4 Q HA -0.205 4.134 4.340 -0.001 0.000 0.206 4 Q C 2.447 178.228 176.000 -0.365 0.000 0.989 4 Q CA 1.729 57.444 55.803 -0.147 0.000 0.853 4 Q CB -0.460 28.215 28.738 -0.106 0.000 0.907 4 Q HN 0.695 nan 8.270 nan 0.000 0.418 5 A N 1.082 123.751 122.820 -0.252 0.000 1.908 5 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 5 A C 1.960 179.667 177.584 0.204 0.000 1.181 5 A CA 1.513 53.550 52.037 -0.000 0.000 0.627 5 A CB -0.412 18.818 19.000 0.385 0.000 0.818 5 A HN 0.232 nan 8.150 nan 0.000 0.445 6 E N -0.531 119.774 120.200 0.176 0.000 2.106 6 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 6 E C 1.954 178.589 176.600 0.058 0.000 0.984 6 E CA 1.384 57.889 56.400 0.175 0.000 0.806 6 E CB -0.208 29.582 29.700 0.150 0.000 0.750 6 E HN 0.725 nan 8.360 nan 0.000 0.458 7 E N -0.022 120.200 120.200 0.037 0.000 2.047 7 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 7 E C 1.720 178.306 176.600 -0.024 0.000 0.987 7 E CA 0.514 56.951 56.400 0.063 0.000 0.799 7 E CB -0.296 29.482 29.700 0.131 0.000 0.752 7 E HN 0.113 nan 8.360 nan 0.000 0.449 8 F N 1.815 121.538 119.950 -0.377 0.000 2.095 8 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 8 F C 2.106 177.584 175.800 -0.537 0.000 1.104 8 F CA 1.782 59.367 58.000 -0.693 0.000 1.232 8 F CB -0.391 38.107 39.000 -0.837 0.000 0.987 8 F HN -0.069 nan 8.300 nan 0.000 0.475 9 K N 0.560 120.721 120.400 -0.399 0.000 2.020 9 K HA -0.258 4.061 4.320 -0.001 0.000 0.212 9 K C 2.181 178.508 176.600 -0.455 0.000 1.050 9 K CA 2.016 58.009 56.287 -0.490 0.000 0.929 9 K CB -0.268 32.045 32.500 -0.311 0.000 0.714 9 K HN 0.256 nan 8.250 nan 0.000 0.443 10 K N -0.537 119.720 120.400 -0.239 0.000 2.057 10 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 10 K C 2.222 178.736 176.600 -0.145 0.000 1.049 10 K CA 1.678 57.879 56.287 -0.144 0.000 0.931 10 K CB -0.353 32.122 32.500 -0.042 0.000 0.714 10 K HN 0.249 nan 8.250 nan 0.000 0.440 11 Y N 1.969 122.076 120.300 -0.322 0.000 2.181 11 Y HA -0.196 4.353 4.550 -0.001 0.000 0.288 11 Y C 1.794 177.482 175.900 -0.353 0.000 1.146 11 Y CA 1.308 59.221 58.100 -0.312 0.000 1.164 11 Y CB -0.263 37.910 38.460 -0.479 0.000 0.982 11 Y HN -0.058 nan 8.280 nan 0.000 0.515 12 L N -0.196 120.703 121.223 -0.540 0.000 2.012 12 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 12 L C 2.389 179.047 176.870 -0.354 0.000 1.073 12 L CA 1.947 56.452 54.840 -0.559 0.000 0.748 12 L CB -0.674 40.933 42.059 -0.752 0.000 0.891 12 L HN 0.257 nan 8.230 nan 0.000 0.431 13 E N -0.357 119.672 120.200 -0.285 0.000 2.051 13 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 13 E C 2.124 178.646 176.600 -0.131 0.000 0.991 13 E CA 1.735 58.058 56.400 -0.129 0.000 0.799 13 E CB -0.133 29.524 29.700 -0.073 0.000 0.748 13 E HN 0.417 nan 8.360 nan 0.000 0.449 14 T N 1.085 115.542 114.554 -0.161 0.000 2.737 14 T HA -0.166 4.183 4.350 -0.001 0.000 0.269 14 T C 1.237 175.831 174.700 -0.178 0.000 1.040 14 T CA 1.564 63.577 62.100 -0.146 0.000 1.142 14 T CB -0.294 68.487 68.868 -0.146 0.000 0.861 14 T HN 0.133 nan 8.240 nan 0.000 0.456 15 N N -0.058 118.477 118.700 -0.276 0.000 2.362 15 N HA 0.330 5.069 4.740 -0.001 0.000 0.204 15 N C 1.084 176.494 175.510 -0.166 0.000 1.166 15 N CA 0.395 53.289 53.050 -0.260 0.000 0.831 15 N CB 0.356 38.593 38.487 -0.415 0.000 1.008 15 N HN 0.439 nan 8.380 nan 0.000 0.472 16 G N 0.948 109.676 108.800 -0.121 0.000 2.157 16 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.248 16 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.248 16 G C 0.099 174.976 174.900 -0.040 0.000 0.979 16 G CA 0.075 45.135 45.100 -0.067 0.000 0.650 16 G HN 0.414 nan 8.290 nan 0.000 0.529 17 I N 0.225 120.770 120.570 -0.042 0.000 2.315 17 I HA 0.781 4.950 4.170 -0.001 0.000 0.291 17 I C -0.059 176.139 176.117 0.134 0.000 1.006 17 I CA -0.896 60.423 61.300 0.031 0.000 1.265 17 I CB 0.681 38.698 38.000 0.028 0.000 1.387 17 I HN 0.017 nan 8.210 nan 0.000 0.475 18 K N 8.027 128.480 120.400 0.088 0.000 2.166 18 K HA 0.610 4.930 4.320 -0.001 0.000 0.245 18 K C -2.472 174.033 176.600 -0.159 0.000 0.967 18 K CA -1.596 54.715 56.287 0.039 0.000 0.863 18 K CB 0.701 33.188 32.500 -0.023 0.000 1.107 18 K HN 0.423 nan 8.250 nan 0.000 0.436 19 P HA 0.184 nan 4.420 nan 0.000 0.274 19 P C -1.262 175.818 177.300 -0.368 0.000 1.237 19 P CA -0.442 62.216 63.100 -0.736 0.000 0.793 19 P CB 0.666 32.037 31.700 -0.547 0.000 0.977 20 K N 1.026 121.227 120.400 -0.331 0.000 2.468 20 K HA 0.305 4.625 4.320 -0.001 0.000 0.252 20 K C -0.578 175.857 176.600 -0.275 0.000 0.932 20 K CA -0.669 55.455 56.287 -0.270 0.000 0.794 20 K CB 1.696 34.079 32.500 -0.195 0.000 1.241 20 K HN 0.335 nan 8.250 nan 0.000 0.428 21 Q N 2.539 122.090 119.800 -0.416 0.000 2.256 21 Q HA 0.437 4.776 4.340 -0.001 0.000 0.257 21 Q C -0.949 174.629 176.000 -0.704 0.000 0.936 21 Q CA -0.151 55.417 55.803 -0.391 0.000 0.903 21 Q CB 1.129 29.688 28.738 -0.298 0.000 1.263 21 Q HN 0.407 nan 8.270 nan 0.000 0.440 22 F N 0.378 120.172 119.950 -0.260 0.000 2.593 22 F HA 0.454 4.980 4.527 -0.001 0.000 0.320 22 F C 0.008 175.586 175.800 -0.370 0.000 1.060 22 F CA -0.704 57.190 58.000 -0.177 0.000 0.940 22 F CB 1.705 40.659 39.000 -0.076 0.000 1.268 22 F HN 0.486 nan 8.300 nan 0.000 0.475 23 H N -1.075 118.099 119.070 0.174 0.000 2.894 23 H HA 0.336 4.891 4.556 -0.001 0.000 0.368 23 H C -0.951 174.437 175.328 0.100 0.000 1.181 23 H CA -1.328 54.779 56.048 0.098 0.000 1.146 23 H CB 1.493 31.287 29.762 0.053 0.000 1.839 23 H HN 0.392 nan 8.280 nan 0.000 0.557 24 K N 1.465 121.984 120.400 0.199 0.000 2.504 24 K HA -0.162 4.158 4.320 -0.001 0.000 0.278 24 K C -0.127 176.545 176.600 0.120 0.000 1.025 24 K CA 0.854 57.217 56.287 0.127 0.000 1.093 24 K CB 0.092 32.652 32.500 0.101 0.000 0.873 24 K HN 0.759 nan 8.250 nan 0.000 0.483 25 K N 0.873 121.331 120.400 0.096 0.000 3.587 25 K HA -0.196 4.123 4.320 -0.001 0.000 0.294 25 K C -0.697 175.962 176.600 0.097 0.000 1.279 25 K CA 1.490 57.828 56.287 0.086 0.000 1.004 25 K CB -0.751 31.796 32.500 0.077 0.000 1.276 25 K HN 0.740 nan 8.250 nan 0.000 0.459 26 E N 1.080 121.359 120.200 0.132 0.000 2.398 26 E HA 0.127 4.476 4.350 -0.001 0.000 0.263 26 E C -0.144 176.509 176.600 0.088 0.000 1.046 26 E CA 0.106 56.601 56.400 0.159 0.000 0.908 26 E CB 0.508 30.377 29.700 0.282 0.000 0.963 26 E HN 0.145 nan 8.360 nan 0.000 0.431 27 L N 3.975 125.249 121.223 0.085 0.000 2.265 27 L HA 0.256 4.595 4.340 -0.001 0.000 0.289 27 L C 1.224 178.064 176.870 -0.050 0.000 1.033 27 L CA -0.335 54.505 54.840 -0.001 0.000 0.814 27 L CB 0.724 42.822 42.059 0.066 0.000 1.203 27 L HN 0.593 nan 8.230 nan 0.000 0.423 28 I N 2.737 123.128 120.570 -0.299 0.000 2.252 28 I HA -0.156 4.013 4.170 -0.001 0.000 0.245 28 I C 0.468 176.582 176.117 -0.005 0.000 1.102 28 I CA 1.449 62.489 61.300 -0.433 0.000 1.385 28 I CB 0.005 37.570 38.000 -0.725 0.000 1.064 28 I HN 0.493 nan 8.210 nan 0.000 0.414 29 F N 0.785 120.741 119.950 0.009 0.000 2.643 29 F HA 0.589 5.116 4.527 0.000 0.000 0.314 29 F C -0.924 174.922 175.800 0.077 0.000 1.096 29 F CA -1.664 56.401 58.000 0.109 0.000 0.953 29 F CB 0.710 39.826 39.000 0.193 0.000 1.345 29 F HN -0.014 nan 8.300 nan 0.000 0.468 30 N N -0.545 118.379 118.700 0.373 0.000 2.455 30 N HA 0.304 5.044 4.740 -0.001 0.000 0.278 30 N C -0.466 175.085 175.510 0.068 0.000 1.291 30 N CA -0.633 52.535 53.050 0.196 0.000 0.780 30 N CB 1.803 40.459 38.487 0.281 0.000 1.520 30 N HN 0.831 nan 8.380 nan 0.000 0.486 31 Q N -0.725 118.886 119.800 -0.315 0.000 2.425 31 Q HA 0.106 4.445 4.340 -0.001 0.000 0.204 31 Q C -0.178 175.462 176.000 -0.599 0.000 0.933 31 Q CA 0.280 55.784 55.803 -0.498 0.000 0.939 31 Q CB 0.060 28.345 28.738 -0.756 0.000 1.044 31 Q HN 0.717 nan 8.270 nan 0.000 0.513 32 W N 0.757 122.015 121.300 -0.071 0.000 2.872 32 W HA 0.232 4.891 4.660 -0.002 0.000 0.266 32 W C 0.034 176.476 176.519 -0.129 0.000 1.276 32 W CA -0.110 57.167 57.345 -0.114 0.000 1.471 32 W CB 0.469 29.895 29.460 -0.056 0.000 1.071 32 W HN 0.212 nan 8.180 nan 0.000 0.619 33 D N -0.108 120.354 120.400 0.103 0.000 2.552 33 D HA 0.250 4.890 4.640 -0.001 0.000 0.285 33 D C -2.736 173.565 176.300 0.002 0.000 1.206 33 D CA -1.772 52.253 54.000 0.042 0.000 0.826 33 D CB 0.937 41.797 40.800 0.101 0.000 1.179 33 D HN -0.304 nan 8.370 nan 0.000 0.508 34 P HA 0.206 nan 4.420 nan 0.000 0.271 34 P C -0.681 176.554 177.300 -0.108 0.000 1.216 34 P CA -0.250 62.798 63.100 -0.087 0.000 0.771 34 P CB 0.775 32.402 31.700 -0.121 0.000 0.864 35 Q N 1.657 121.349 119.800 -0.180 0.000 2.413 35 Q HA 0.429 4.769 4.340 -0.001 0.000 0.276 35 Q C -0.723 174.892 176.000 -0.642 0.000 1.099 35 Q CA -0.781 54.798 55.803 -0.375 0.000 0.814 35 Q CB 1.973 30.482 28.738 -0.382 0.000 1.379 35 Q HN 0.354 nan 8.270 nan 0.000 0.436 36 E N 1.452 121.237 120.200 -0.692 0.000 2.113 36 E HA 0.499 4.849 4.350 -0.001 0.000 0.273 36 E C -1.205 175.034 176.600 -0.601 0.000 0.924 36 E CA -0.101 55.968 56.400 -0.552 0.000 0.764 36 E CB 0.752 30.285 29.700 -0.280 0.000 1.104 36 E HN 0.282 nan 8.360 nan 0.000 0.406 37 Y N -0.140 120.081 120.300 -0.132 0.000 2.644 37 Y HA 0.441 4.992 4.550 0.001 0.000 0.338 37 Y C -0.488 175.386 175.900 -0.043 0.000 1.119 37 Y CA -1.522 56.546 58.100 -0.053 0.000 1.060 37 Y CB 1.250 39.710 38.460 -0.000 0.000 1.294 37 Y HN 0.446 nan 8.280 nan 0.000 0.472 38 C N 4.166 123.606 119.300 0.232 0.000 2.255 38 C HA 0.652 5.112 4.460 -0.001 0.000 0.326 38 C C -0.586 174.542 174.990 0.230 0.000 1.258 38 C CA -0.613 58.517 59.018 0.188 0.000 1.676 38 C CB -1.771 26.074 27.740 0.175 0.000 2.314 38 C HN 0.504 nan 8.230 nan 0.000 0.509 39 I N 6.855 127.558 120.570 0.222 0.000 2.312 39 I HA 0.208 4.377 4.170 -0.001 0.000 0.291 39 I C -0.057 176.247 176.117 0.312 0.000 1.031 39 I CA -0.234 61.192 61.300 0.211 0.000 1.293 39 I CB 0.556 38.655 38.000 0.166 0.000 1.403 39 I HN 0.605 nan 8.210 nan 0.000 0.484 40 F N 8.658 128.742 119.950 0.224 0.000 2.406 40 F HA 0.333 4.859 4.527 -0.001 0.000 0.358 40 F C -0.251 175.749 175.800 0.333 0.000 1.161 40 F CA -1.133 57.053 58.000 0.310 0.000 1.185 40 F CB 0.552 39.764 39.000 0.353 0.000 1.421 40 F HN 0.338 nan 8.300 nan 0.000 0.576 41 L N 7.430 128.646 121.223 -0.011 0.000 2.385 41 L HA 0.120 4.460 4.340 -0.001 0.000 0.281 41 L C 0.039 176.744 176.870 -0.275 0.000 1.106 41 L CA 0.245 55.042 54.840 -0.071 0.000 0.856 41 L CB 0.191 42.263 42.059 0.020 0.000 1.186 41 L HN 0.711 nan 8.230 nan 0.000 0.453 42 Y N 3.564 123.650 120.300 -0.356 0.000 2.230 42 Y HA 0.200 4.749 4.550 -0.001 0.000 0.294 42 Y C 0.467 176.323 175.900 -0.074 0.000 1.120 42 Y CA 0.827 58.733 58.100 -0.323 0.000 1.129 42 Y CB 0.328 38.745 38.460 -0.072 0.000 1.040 42 Y HN 0.791 nan 8.280 nan 0.000 0.519 43 D N -0.279 120.021 120.400 -0.167 0.000 2.732 43 D HA 0.497 5.136 4.640 -0.001 0.000 0.229 43 D C -0.428 175.856 176.300 -0.028 0.000 1.152 43 D CA 0.373 54.273 54.000 -0.166 0.000 0.854 43 D CB 1.915 42.627 40.800 -0.146 0.000 1.590 43 D HN 0.639 nan 8.370 nan 0.000 0.468 44 G N 0.769 109.568 108.800 -0.001 0.000 2.434 44 G HA2 0.094 4.053 3.960 -0.001 0.000 0.671 44 G HA3 0.094 4.053 3.960 -0.001 0.000 0.671 44 G C -1.376 173.572 174.900 0.080 0.000 1.280 44 G CA -0.487 44.637 45.100 0.041 0.000 0.975 44 G HN 0.647 nan 8.290 nan 0.000 0.510 45 I N 1.134 121.759 120.570 0.092 0.000 2.533 45 I HA 0.681 4.850 4.170 -0.001 0.000 0.290 45 I C 0.489 176.670 176.117 0.106 0.000 1.056 45 I CA -0.313 61.068 61.300 0.135 0.000 1.057 45 I CB 2.634 40.705 38.000 0.119 0.000 1.240 45 I HN 1.043 nan 8.210 nan 0.000 0.423 46 T N 1.958 116.595 114.554 0.138 0.000 2.865 46 T HA 0.756 5.105 4.350 -0.001 0.000 0.294 46 T C -1.099 173.652 174.700 0.085 0.000 1.119 46 T CA -1.020 61.129 62.100 0.081 0.000 1.007 46 T CB 2.297 71.186 68.868 0.035 0.000 1.225 46 T HN 0.640 nan 8.240 nan 0.000 0.515 47 K N 0.611 120.996 120.400 -0.024 0.000 2.464 47 K HA 0.722 5.041 4.320 -0.001 0.000 0.253 47 K C -1.588 174.951 176.600 -0.102 0.000 0.933 47 K CA -1.157 55.035 56.287 -0.159 0.000 0.801 47 K CB 2.030 34.300 32.500 -0.384 0.000 1.271 47 K HN 0.484 nan 8.250 nan 0.000 0.430 48 L N 2.694 123.874 121.223 -0.071 0.000 2.265 48 L HA 0.371 4.710 4.340 -0.001 0.000 0.288 48 L C -0.596 176.239 176.870 -0.058 0.000 1.058 48 L CA 0.632 55.452 54.840 -0.033 0.000 0.809 48 L CB 1.149 43.242 42.059 0.057 0.000 1.179 48 L HN 0.945 nan 8.230 nan 0.000 0.429 49 T N 0.953 115.503 114.554 -0.007 0.000 2.942 49 T HA 0.760 5.109 4.350 -0.001 0.000 0.289 49 T C -0.353 174.413 174.700 0.110 0.000 1.044 49 T CA -0.797 61.311 62.100 0.014 0.000 1.023 49 T CB 1.679 70.531 68.868 -0.026 0.000 1.123 49 T HN 0.546 nan 8.240 nan 0.000 0.512 50 S N 0.161 115.896 115.700 0.058 0.000 2.541 50 S HA 0.699 5.169 4.470 -0.001 0.000 0.280 50 S C -1.299 173.267 174.600 -0.058 0.000 1.112 50 S CA -0.917 57.276 58.200 -0.012 0.000 0.925 50 S CB 0.548 63.762 63.200 0.024 0.000 1.067 50 S HN 0.704 nan 8.310 nan 0.000 0.479 51 I N 3.736 124.260 120.570 -0.076 0.000 2.436 51 I HA 0.375 4.545 4.170 -0.001 0.000 0.289 51 I C 0.388 176.510 176.117 0.008 0.000 1.010 51 I CA -0.650 60.644 61.300 -0.010 0.000 1.098 51 I CB 2.185 40.251 38.000 0.109 0.000 1.266 51 I HN 0.671 nan 8.210 nan 0.000 0.434 52 S N 3.924 119.626 115.700 0.003 0.000 2.652 52 S HA 0.281 4.750 4.470 -0.001 0.000 0.270 52 S C 0.920 175.551 174.600 0.051 0.000 1.243 52 S CA -0.638 57.572 58.200 0.017 0.000 0.999 52 S CB 1.616 64.817 63.200 0.002 0.000 0.973 52 S HN 0.555 nan 8.310 nan 0.000 0.544 53 E N 1.870 122.102 120.200 0.053 0.000 2.187 53 E HA -0.196 4.154 4.350 -0.001 0.000 0.199 53 E C 1.585 178.212 176.600 0.045 0.000 1.004 53 E CA 1.466 57.903 56.400 0.061 0.000 0.813 53 E CB -0.552 29.177 29.700 0.048 0.000 0.736 53 E HN 0.865 nan 8.360 nan 0.000 0.468 54 N N -0.311 118.408 118.700 0.032 0.000 2.461 54 N HA -0.040 4.700 4.740 -0.001 0.000 0.188 54 N C 1.086 176.610 175.510 0.023 0.000 1.134 54 N CA 1.075 54.141 53.050 0.026 0.000 0.878 54 N CB 0.408 38.908 38.487 0.022 0.000 0.972 54 N HN 0.161 nan 8.380 nan 0.000 0.456 55 G N -0.590 108.226 108.800 0.026 0.000 2.157 55 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.239 55 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.239 55 G C -0.113 174.773 174.900 -0.024 0.000 0.982 55 G CA 0.333 45.443 45.100 0.017 0.000 0.650 55 G HN 0.445 nan 8.290 nan 0.000 0.527 56 T N 1.617 116.149 114.554 -0.035 0.000 2.814 56 T HA 0.526 4.876 4.350 -0.001 0.000 0.297 56 T C 0.716 175.332 174.700 -0.141 0.000 0.956 56 T CA 0.242 62.291 62.100 -0.084 0.000 1.123 56 T CB 1.181 70.017 68.868 -0.053 0.000 0.902 56 T HN 0.305 nan 8.240 nan 0.000 0.528 57 I N 3.987 124.373 120.570 -0.307 0.000 2.321 57 I HA 0.393 4.563 4.170 -0.001 0.000 0.291 57 I C -0.114 175.788 176.117 -0.358 0.000 0.998 57 I CA -0.761 60.280 61.300 -0.432 0.000 1.227 57 I CB 1.477 38.935 38.000 -0.903 0.000 1.368 57 I HN 0.470 nan 8.210 nan 0.000 0.466 58 M N 7.434 126.937 119.600 -0.163 0.000 2.125 58 M HA 0.326 4.805 4.480 -0.001 0.000 0.321 58 M C -1.032 175.250 176.300 -0.030 0.000 0.983 58 M CA -0.020 55.251 55.300 -0.049 0.000 0.934 58 M CB 0.771 33.369 32.600 -0.002 0.000 1.542 58 M HN 0.341 nan 8.290 nan 0.000 0.424 59 N N 5.140 123.847 118.700 0.011 0.000 2.439 59 N HA 0.179 4.919 4.740 -0.001 0.000 0.243 59 N C 0.320 175.791 175.510 -0.064 0.000 1.088 59 N CA -0.322 52.701 53.050 -0.045 0.000 0.940 59 N CB 0.739 39.203 38.487 -0.038 0.000 1.180 59 N HN 0.652 nan 8.380 nan 0.000 0.505 60 L N 1.732 122.902 121.223 -0.088 0.000 2.109 60 L HA -0.038 4.301 4.340 -0.001 0.000 0.207 60 L C 0.843 177.618 176.870 -0.158 0.000 1.086 60 L CA 1.342 56.116 54.840 -0.109 0.000 0.760 60 L CB -0.162 41.824 42.059 -0.122 0.000 0.910 60 L HN 0.620 nan 8.230 nan 0.000 0.437 61 Q N -2.504 117.159 119.800 -0.229 0.000 2.617 61 Q HA 0.243 4.582 4.340 -0.001 0.000 0.270 61 Q C -1.860 173.875 176.000 -0.442 0.000 0.967 61 Q CA -0.645 54.977 55.803 -0.303 0.000 0.887 61 Q CB 0.983 29.468 28.738 -0.420 0.000 1.516 61 Q HN -0.034 nan 8.270 nan 0.000 0.395 62 Y N 1.196 121.336 120.300 -0.267 0.000 2.323 62 Y HA 0.528 5.078 4.550 -0.000 0.000 0.331 62 Y C -0.908 174.772 175.900 -0.368 0.000 1.092 62 Y CA -0.074 57.931 58.100 -0.158 0.000 1.150 62 Y CB 1.117 39.606 38.460 0.048 0.000 1.200 62 Y HN 0.438 nan 8.280 nan 0.000 0.472 63 Y N 2.197 122.549 120.300 0.088 0.000 2.361 63 Y HA 0.459 5.008 4.550 -0.001 0.000 0.337 63 Y C -0.119 175.819 175.900 0.064 0.000 0.965 63 Y CA -1.225 56.852 58.100 -0.039 0.000 1.091 63 Y CB 1.997 40.428 38.460 -0.048 0.000 1.182 63 Y HN 0.463 nan 8.280 nan 0.000 0.450 64 K N 1.408 121.909 120.400 0.169 0.000 2.395 64 K HA 0.791 5.111 4.320 -0.001 0.000 0.245 64 K C 0.472 177.144 176.600 0.119 0.000 1.017 64 K CA 0.044 56.425 56.287 0.157 0.000 0.852 64 K CB 1.890 34.458 32.500 0.114 0.000 1.311 64 K HN 0.808 nan 8.250 nan 0.000 0.452 65 G N 0.460 109.301 108.800 0.069 0.000 2.552 65 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.265 65 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.265 65 G C -0.540 174.372 174.900 0.019 0.000 1.234 65 G CA -0.158 44.955 45.100 0.022 0.000 0.944 65 G HN 0.919 nan 8.290 nan 0.000 0.568 66 A N -0.671 122.194 122.820 0.074 0.000 2.328 66 A HA 0.836 5.156 4.320 -0.001 0.000 0.284 66 A C -0.530 177.308 177.584 0.423 0.000 1.160 66 A CA 0.594 52.722 52.037 0.152 0.000 0.818 66 A CB 0.752 19.914 19.000 0.270 0.000 1.087 66 A HN 1.969 nan 8.150 nan 0.000 0.504 67 F N 0.911 120.971 119.950 0.184 0.000 2.807 67 F HA 0.492 5.018 4.527 -0.001 0.000 0.316 67 F C -1.202 174.760 175.800 0.270 0.000 1.162 67 F CA -0.488 57.657 58.000 0.241 0.000 0.910 67 F CB 1.487 40.598 39.000 0.184 0.000 1.314 67 F HN 0.439 nan 8.300 nan 0.000 0.454 68 V N 3.593 123.415 119.914 -0.153 0.000 2.604 68 V HA 0.633 4.753 4.120 -0.001 0.000 0.305 68 V C -0.975 175.095 176.094 -0.039 0.000 1.043 68 V CA -0.590 61.707 62.300 -0.005 0.000 0.888 68 V CB 1.829 33.583 31.823 -0.114 0.000 0.995 68 V HN 0.480 nan 8.190 nan 0.000 0.429 69 I N 5.156 125.729 120.570 0.004 0.000 2.478 69 I HA 0.469 4.639 4.170 -0.001 0.000 0.287 69 I C -0.382 175.757 176.117 0.037 0.000 1.042 69 I CA -0.303 60.961 61.300 -0.060 0.000 1.067 69 I CB 1.908 39.807 38.000 -0.168 0.000 1.233 69 I HN 0.347 nan 8.210 nan 0.000 0.431 70 M N 4.251 123.840 119.600 -0.018 0.000 2.209 70 M HA 0.342 4.822 4.480 -0.001 0.000 0.355 70 M C 0.820 177.020 176.300 -0.166 0.000 1.171 70 M CA -0.131 55.128 55.300 -0.068 0.000 1.069 70 M CB 1.271 33.806 32.600 -0.109 0.000 1.622 70 M HN 0.721 nan 8.290 nan 0.000 0.459 71 S N 0.386 115.926 115.700 -0.267 0.000 2.603 71 S HA 0.456 4.926 4.470 -0.001 0.000 0.232 71 S C 0.574 174.946 174.600 -0.380 0.000 1.016 71 S CA -0.120 57.813 58.200 -0.445 0.000 0.976 71 S CB 0.439 63.089 63.200 -0.915 0.000 0.921 71 S HN 0.810 nan 8.310 nan 0.000 0.516 72 G N 0.477 109.088 108.800 -0.316 0.000 2.642 72 G HA2 0.635 4.594 3.960 -0.001 0.000 0.293 72 G HA3 0.635 4.594 3.960 -0.001 0.000 0.293 72 G C -1.410 173.315 174.900 -0.292 0.000 1.341 72 G CA -0.884 44.040 45.100 -0.293 0.000 0.916 72 G HN 0.156 nan 8.290 nan 0.000 0.474 73 F N 1.482 121.401 119.950 -0.052 0.000 2.420 73 F HA 0.243 4.770 4.527 -0.001 0.000 0.352 73 F C 2.056 177.836 175.800 -0.032 0.000 1.108 73 F CA -0.897 57.080 58.000 -0.038 0.000 1.162 73 F CB 1.399 40.378 39.000 -0.035 0.000 1.118 73 F HN 0.502 nan 8.300 nan 0.000 0.510 74 I N -0.261 120.405 120.570 0.159 0.000 2.361 74 I HA -0.196 3.973 4.170 -0.001 0.000 0.251 74 I C 1.700 177.860 176.117 0.072 0.000 1.133 74 I CA 1.553 62.899 61.300 0.077 0.000 1.413 74 I CB -0.375 37.641 38.000 0.028 0.000 1.073 74 I HN 0.534 nan 8.210 nan 0.000 0.424 75 D N -0.203 120.248 120.400 0.085 0.000 2.312 75 D HA -0.142 4.497 4.640 -0.001 0.000 0.211 75 D C 1.812 178.125 176.300 0.020 0.000 0.964 75 D CA 1.242 55.261 54.000 0.032 0.000 0.877 75 D CB -0.088 40.712 40.800 0.000 0.000 0.924 75 D HN 0.407 nan 8.370 nan 0.000 0.515 76 T N -1.210 113.374 114.554 0.050 0.000 2.992 76 T HA 0.052 4.401 4.350 -0.001 0.000 0.255 76 T C -0.007 174.728 174.700 0.058 0.000 0.938 76 T CA 0.188 62.310 62.100 0.036 0.000 0.895 76 T CB 0.258 69.129 68.868 0.005 0.000 1.221 76 T HN 0.115 nan 8.240 nan 0.000 0.512 77 E N 1.506 121.755 120.200 0.082 0.000 3.413 77 E HA -0.150 4.199 4.350 -0.001 0.000 0.300 77 E C -0.106 176.517 176.600 0.038 0.000 0.891 77 E CA 0.875 57.303 56.400 0.046 0.000 1.050 77 E CB -1.855 27.857 29.700 0.019 0.000 1.534 77 E HN 0.695 nan 8.360 nan 0.000 0.436 78 T N -3.259 111.353 114.554 0.098 0.000 2.937 78 T HA 0.502 4.852 4.350 -0.001 0.000 0.283 78 T C 0.312 175.045 174.700 0.055 0.000 1.012 78 T CA -0.363 61.788 62.100 0.085 0.000 0.997 78 T CB 2.016 70.953 68.868 0.115 0.000 1.136 78 T HN 0.025 nan 8.240 nan 0.000 0.551 79 S N -0.057 115.649 115.700 0.011 0.000 2.549 79 S HA 0.101 4.570 4.470 -0.001 0.000 0.286 79 S C 1.465 175.950 174.600 -0.190 0.000 1.314 79 S CA -0.256 57.891 58.200 -0.088 0.000 1.062 79 S CB 0.034 63.251 63.200 0.028 0.000 0.865 79 S HN 1.000 nan 8.310 nan 0.000 0.498 80 V N 2.628 122.276 119.914 -0.443 0.000 3.461 80 V HA 0.561 4.680 4.120 -0.001 0.000 0.267 80 V C 0.931 176.897 176.094 -0.213 0.000 1.186 80 V CA 0.805 62.777 62.300 -0.547 0.000 1.154 80 V CB -1.291 30.137 31.823 -0.659 0.000 0.802 80 V HN 1.133 nan 8.190 nan 0.000 0.474 81 G N -0.975 107.681 108.800 -0.239 0.000 2.333 81 G HA2 0.240 4.200 3.960 -0.001 0.000 0.330 81 G HA3 0.240 4.200 3.960 -0.001 0.000 0.330 81 G C -1.557 173.146 174.900 -0.327 0.000 1.465 81 G CA -0.707 44.173 45.100 -0.365 0.000 0.996 81 G HN 0.160 nan 8.290 nan 0.000 0.655 82 Y N 0.722 120.751 120.300 -0.453 0.000 2.454 82 Y HA 0.715 5.263 4.550 -0.003 0.000 0.345 82 Y C 0.093 175.553 175.900 -0.734 0.000 0.970 82 Y CA -1.306 56.519 58.100 -0.459 0.000 1.204 82 Y CB 0.288 38.517 38.460 -0.386 0.000 1.122 82 Y HN 0.510 nan 8.280 nan 0.000 0.514 83 Y N 0.583 120.956 120.300 0.122 0.000 2.638 83 Y HA 0.478 5.028 4.550 -0.001 0.000 0.339 83 Y C -0.166 175.822 175.900 0.146 0.000 1.084 83 Y CA -1.479 56.682 58.100 0.102 0.000 1.068 83 Y CB 1.762 40.330 38.460 0.179 0.000 1.294 83 Y HN 0.373 nan 8.280 nan 0.000 0.480 84 N N 1.375 120.160 118.700 0.142 0.000 2.321 84 N HA 0.420 5.160 4.740 -0.001 0.000 0.299 84 N C -1.918 173.425 175.510 -0.278 0.000 1.048 84 N CA -0.575 52.434 53.050 -0.069 0.000 0.836 84 N CB 2.650 41.094 38.487 -0.071 0.000 1.269 84 N HN 0.418 nan 8.380 nan 0.000 0.486 85 L N 1.384 122.221 121.223 -0.644 0.000 2.318 85 L HA 0.343 4.682 4.340 -0.001 0.000 0.277 85 L C -0.028 176.633 176.870 -0.347 0.000 1.008 85 L CA -0.285 54.207 54.840 -0.579 0.000 0.846 85 L CB 0.716 42.193 42.059 -0.970 0.000 1.220 85 L HN 0.530 nan 8.230 nan 0.000 0.423 86 E N 3.440 123.530 120.200 -0.184 0.000 2.179 86 E HA 0.470 4.820 4.350 -0.001 0.000 0.275 86 E C -1.280 175.287 176.600 -0.055 0.000 0.945 86 E CA -0.821 55.524 56.400 -0.091 0.000 0.792 86 E CB 1.727 31.407 29.700 -0.032 0.000 1.125 86 E HN 0.421 nan 8.360 nan 0.000 0.397 87 V N 6.519 126.419 119.914 -0.023 0.000 2.488 87 V HA 0.099 4.218 4.120 -0.001 0.000 0.277 87 V C 1.002 177.122 176.094 0.045 0.000 1.046 87 V CA 0.286 62.594 62.300 0.014 0.000 0.986 87 V CB 1.047 32.902 31.823 0.054 0.000 0.989 87 V HN 0.790 nan 8.190 nan 0.000 0.475 88 I N 2.514 123.114 120.570 0.051 0.000 3.445 88 I HA 0.036 4.206 4.170 -0.001 0.000 0.288 88 I C 1.471 177.615 176.117 0.044 0.000 1.198 88 I CA 0.404 61.737 61.300 0.055 0.000 1.417 88 I CB 0.349 38.389 38.000 0.066 0.000 1.205 88 I HN 0.740 nan 8.210 nan 0.000 0.448 89 S N 0.747 116.473 115.700 0.044 0.000 2.608 89 S HA 0.127 4.596 4.470 -0.001 0.000 0.261 89 S C 1.058 175.689 174.600 0.052 0.000 1.314 89 S CA -0.498 57.727 58.200 0.041 0.000 0.992 89 S CB 0.951 64.177 63.200 0.044 0.000 0.935 89 S HN 0.117 nan 8.310 nan 0.000 0.564 90 E N 0.600 120.831 120.200 0.052 0.000 2.072 90 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 90 E C 0.437 177.078 176.600 0.068 0.000 0.985 90 E CA 1.176 57.620 56.400 0.073 0.000 0.801 90 E CB -0.016 29.724 29.700 0.067 0.000 0.750 90 E HN 0.666 nan 8.360 nan 0.000 0.452 91 Q N -0.889 118.923 119.800 0.020 0.000 2.387 91 Q HA 0.661 5.001 4.340 -0.001 0.000 0.273 91 Q C -1.139 174.851 176.000 -0.016 0.000 1.089 91 Q CA -0.635 55.134 55.803 -0.057 0.000 0.824 91 Q CB 2.688 31.386 28.738 -0.066 0.000 1.367 91 Q HN 0.031 nan 8.270 nan 0.000 0.443 92 A N 0.904 123.714 122.820 -0.018 0.000 2.549 92 A HA 0.746 5.065 4.320 -0.001 0.000 0.297 92 A C -1.106 176.520 177.584 0.070 0.000 1.061 92 A CA -0.554 51.507 52.037 0.039 0.000 0.690 92 A CB 1.998 21.033 19.000 0.059 0.000 1.287 92 A HN 0.532 nan 8.150 nan 0.000 0.402 93 T N 1.151 115.752 114.554 0.078 0.000 2.792 93 T HA 0.758 5.108 4.350 -0.001 0.000 0.280 93 T C -0.207 174.545 174.700 0.087 0.000 0.990 93 T CA 0.165 62.309 62.100 0.074 0.000 0.960 93 T CB 1.471 70.400 68.868 0.102 0.000 0.939 93 T HN 1.590 nan 8.240 nan 0.000 0.439 94 A N 2.601 125.455 122.820 0.058 0.000 2.539 94 A HA 0.781 5.100 4.320 -0.001 0.000 0.296 94 A C -1.953 175.590 177.584 -0.069 0.000 1.073 94 A CA -0.864 51.210 52.037 0.062 0.000 0.700 94 A CB 1.187 20.224 19.000 0.061 0.000 1.296 94 A HN 0.765 nan 8.150 nan 0.000 0.405 95 Y N 0.633 121.012 120.300 0.131 0.000 2.331 95 Y HA 0.465 5.014 4.550 -0.001 0.000 0.338 95 Y C 0.084 176.036 175.900 0.087 0.000 0.976 95 Y CA -0.582 57.586 58.100 0.113 0.000 1.137 95 Y CB 1.918 40.463 38.460 0.141 0.000 1.172 95 Y HN 0.303 nan 8.280 nan 0.000 0.478 96 V N 6.450 126.431 119.914 0.112 0.000 2.270 96 V HA 0.264 4.383 4.120 -0.001 0.000 0.263 96 V C -0.012 176.091 176.094 0.016 0.000 1.066 96 V CA -0.590 61.679 62.300 -0.051 0.000 0.857 96 V CB -0.364 31.322 31.823 -0.228 0.000 1.099 96 V HN 0.582 nan 8.190 nan 0.000 0.476 97 I N 4.625 125.259 120.570 0.107 0.000 2.325 97 I HA 0.282 4.452 4.170 -0.001 0.000 0.291 97 I C 0.763 177.021 176.117 0.235 0.000 1.019 97 I CA -0.331 61.054 61.300 0.142 0.000 1.302 97 I CB 0.664 38.745 38.000 0.135 0.000 1.401 97 I HN 0.401 nan 8.210 nan 0.000 0.485 98 K N 4.661 125.192 120.400 0.219 0.000 2.489 98 K HA -0.012 4.307 4.320 -0.001 0.000 0.278 98 K C 1.099 177.778 176.600 0.131 0.000 1.000 98 K CA -0.092 56.330 56.287 0.225 0.000 1.012 98 K CB 0.906 33.490 32.500 0.140 0.000 0.903 98 K HN 0.520 nan 8.250 nan 0.000 0.485 99 I N 3.602 124.220 120.570 0.081 0.000 2.361 99 I HA -0.295 3.874 4.170 -0.001 0.000 0.251 99 I C 1.645 177.776 176.117 0.024 0.000 1.133 99 I CA 1.567 62.887 61.300 0.034 0.000 1.413 99 I CB -0.258 37.728 38.000 -0.023 0.000 1.073 99 I HN 0.679 nan 8.210 nan 0.000 0.424 100 N N -0.098 118.614 118.700 0.021 0.000 2.521 100 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 100 N C 1.141 176.661 175.510 0.017 0.000 1.146 100 N CA 0.937 53.996 53.050 0.015 0.000 0.893 100 N CB -0.510 37.983 38.487 0.011 0.000 0.975 100 N HN 0.528 nan 8.380 nan 0.000 0.451 101 E N -0.832 119.384 120.200 0.027 0.000 2.490 101 E HA 0.094 4.444 4.350 -0.001 0.000 0.209 101 E C 1.159 177.770 176.600 0.018 0.000 0.971 101 E CA -0.252 56.161 56.400 0.021 0.000 0.988 101 E CB 0.181 29.898 29.700 0.028 0.000 1.029 101 E HN 0.140 nan 8.360 nan 0.000 0.496 102 L N 1.967 123.203 121.223 0.022 0.000 2.056 102 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 102 L C 2.176 179.022 176.870 -0.040 0.000 1.078 102 L CA 1.889 56.740 54.840 0.018 0.000 0.749 102 L CB -0.181 41.895 42.059 0.028 0.000 0.901 102 L HN -0.119 nan 8.230 nan 0.000 0.433 103 K N -0.538 119.823 120.400 -0.064 0.000 2.032 103 K HA -0.255 4.064 4.320 -0.001 0.000 0.209 103 K C 2.145 178.687 176.600 -0.095 0.000 1.048 103 K CA 1.849 58.064 56.287 -0.120 0.000 0.927 103 K CB -0.206 32.249 32.500 -0.076 0.000 0.712 103 K HN 0.469 nan 8.250 nan 0.000 0.441 104 E N 0.549 120.726 120.200 -0.037 0.000 2.033 104 E HA -0.238 4.111 4.350 -0.001 0.000 0.199 104 E C 2.121 178.733 176.600 0.021 0.000 1.011 104 E CA 1.658 58.053 56.400 -0.009 0.000 0.815 104 E CB -0.129 29.571 29.700 -0.000 0.000 0.755 104 E HN 0.294 nan 8.360 nan 0.000 0.451 105 L N 0.528 121.776 121.223 0.042 0.000 2.042 105 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 105 L C 2.548 179.538 176.870 0.200 0.000 1.076 105 L CA 0.964 55.893 54.840 0.148 0.000 0.749 105 L CB -0.278 41.874 42.059 0.154 0.000 0.893 105 L HN 0.244 nan 8.230 nan 0.000 0.432 106 L N -1.749 119.480 121.223 0.009 0.000 2.270 106 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 106 L C 2.602 179.381 176.870 -0.151 0.000 1.104 106 L CA 0.431 55.186 54.840 -0.142 0.000 0.804 106 L CB -0.307 41.414 42.059 -0.564 0.000 0.937 106 L HN 0.164 nan 8.230 nan 0.000 0.450 107 S N 0.753 116.375 115.700 -0.131 0.000 2.368 107 S HA -0.168 4.301 4.470 -0.001 0.000 0.225 107 S C 1.733 176.363 174.600 0.049 0.000 1.030 107 S CA 1.407 59.590 58.200 -0.029 0.000 0.999 107 S CB -0.120 63.061 63.200 -0.032 0.000 0.844 107 S HN 0.501 nan 8.310 nan 0.000 0.459 108 K N 1.210 121.662 120.400 0.087 0.000 2.486 108 K HA 0.114 4.433 4.320 -0.001 0.000 0.194 108 K C 0.407 177.078 176.600 0.119 0.000 1.033 108 K CA 0.564 56.922 56.287 0.118 0.000 1.004 108 K CB -0.210 32.379 32.500 0.149 0.000 0.798 108 K HN 0.268 nan 8.250 nan 0.000 0.495 109 N N 0.775 119.525 118.700 0.082 0.000 2.793 109 N HA 0.126 4.866 4.740 -0.001 0.000 0.251 109 N C 0.257 175.748 175.510 -0.031 0.000 1.308 109 N CA -0.197 52.838 53.050 -0.024 0.000 0.781 109 N CB 0.786 39.172 38.487 -0.169 0.000 1.439 109 N HN -0.069 nan 8.380 nan 0.000 0.562 110 L N 0.817 122.055 121.223 0.025 0.000 2.129 110 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 110 L C 1.960 178.880 176.870 0.084 0.000 1.087 110 L CA 1.373 56.254 54.840 0.069 0.000 0.757 110 L CB -0.731 41.382 42.059 0.089 0.000 0.896 110 L HN 0.605 nan 8.230 nan 0.000 0.434 111 T N -1.737 112.780 114.554 -0.061 0.000 2.699 111 T HA -0.216 4.133 4.350 -0.001 0.000 0.268 111 T C 1.744 176.345 174.700 -0.164 0.000 1.036 111 T CA 1.479 63.486 62.100 -0.155 0.000 1.147 111 T CB -0.297 68.321 68.868 -0.416 0.000 0.862 111 T HN 0.412 nan 8.240 nan 0.000 0.446 112 H N -0.573 118.471 119.070 -0.043 0.000 2.448 112 H HA 0.151 4.707 4.556 -0.001 0.000 0.292 112 H C 2.075 177.377 175.328 -0.044 0.000 1.035 112 H CA 0.383 56.366 56.048 -0.108 0.000 1.349 112 H CB -0.592 29.061 29.762 -0.183 0.000 1.425 112 H HN 0.235 nan 8.280 nan 0.000 0.539 113 F N 1.421 121.316 119.950 -0.091 0.000 2.120 113 F HA -0.223 4.303 4.527 -0.001 0.000 0.300 113 F C 1.868 177.542 175.800 -0.211 0.000 1.095 113 F CA 1.046 58.935 58.000 -0.186 0.000 1.249 113 F CB -0.868 37.957 39.000 -0.292 0.000 0.995 113 F HN -0.049 nan 8.300 nan 0.000 0.480 114 F N -1.485 118.488 119.950 0.038 0.000 2.325 114 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 114 F C 2.338 178.150 175.800 0.020 0.000 1.090 114 F CA 1.139 59.093 58.000 -0.077 0.000 1.392 114 F CB -1.361 37.543 39.000 -0.160 0.000 1.053 114 F HN 0.067 nan 8.300 nan 0.000 0.521 115 Y N 0.181 120.523 120.300 0.069 0.000 2.242 115 Y HA -0.168 4.381 4.550 -0.001 0.000 0.291 115 Y C 2.092 177.937 175.900 -0.092 0.000 1.137 115 Y CA 1.267 59.346 58.100 -0.035 0.000 1.181 115 Y CB -0.643 37.743 38.460 -0.124 0.000 0.989 115 Y HN -0.117 nan 8.280 nan 0.000 0.527 116 V N -0.129 119.587 119.914 -0.331 0.000 2.453 116 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 116 V C 2.136 178.134 176.094 -0.161 0.000 1.048 116 V CA 1.848 63.923 62.300 -0.374 0.000 1.049 116 V CB -0.988 30.715 31.823 -0.201 0.000 0.672 116 V HN 0.472 nan 8.190 nan 0.000 0.457 117 F N 1.220 121.092 119.950 -0.130 0.000 2.102 117 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 117 F C 2.604 178.354 175.800 -0.084 0.000 1.105 117 F CA 2.235 60.186 58.000 -0.082 0.000 1.239 117 F CB -0.315 38.617 39.000 -0.115 0.000 0.991 117 F HN 0.163 nan 8.300 nan 0.000 0.474 118 Q N 0.203 120.123 119.800 0.200 0.000 2.077 118 Q HA -0.192 4.147 4.340 -0.001 0.000 0.206 118 Q C 1.951 177.907 176.000 -0.073 0.000 0.989 118 Q CA 2.926 58.775 55.803 0.077 0.000 0.853 118 Q CB -0.962 27.813 28.738 0.062 0.000 0.907 118 Q HN 0.397 nan 8.270 nan 0.000 0.418 119 T N 1.095 115.492 114.554 -0.263 0.000 2.746 119 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 119 T C 1.610 176.165 174.700 -0.242 0.000 1.039 119 T CA 1.306 63.169 62.100 -0.396 0.000 1.142 119 T CB -0.171 68.233 68.868 -0.774 0.000 0.866 119 T HN 0.216 nan 8.240 nan 0.000 0.444 120 L N 0.756 121.849 121.223 -0.217 0.000 2.072 120 L HA -0.063 4.276 4.340 -0.001 0.000 0.205 120 L C 2.866 179.684 176.870 -0.087 0.000 1.079 120 L CA 1.392 56.146 54.840 -0.144 0.000 0.752 120 L CB -0.776 41.155 42.059 -0.213 0.000 0.906 120 L HN 0.365 nan 8.230 nan 0.000 0.436 121 Q N 0.190 119.919 119.800 -0.119 0.000 2.096 121 Q HA -0.246 4.094 4.340 -0.001 0.000 0.204 121 Q C 2.203 178.272 176.000 0.115 0.000 0.982 121 Q CA 1.564 57.353 55.803 -0.024 0.000 0.850 121 Q CB -0.026 28.718 28.738 0.011 0.000 0.901 121 Q HN 0.479 nan 8.270 nan 0.000 0.422 122 K N 0.347 120.851 120.400 0.174 0.000 2.057 122 K HA -0.231 4.088 4.320 -0.001 0.000 0.207 122 K C 2.136 178.994 176.600 0.429 0.000 1.049 122 K CA 1.376 57.888 56.287 0.375 0.000 0.931 122 K CB -0.089 32.653 32.500 0.404 0.000 0.714 122 K HN 0.035 nan 8.250 nan 0.000 0.440 123 Q N 1.182 121.187 119.800 0.342 0.000 2.045 123 Q HA -0.172 4.167 4.340 -0.001 0.000 0.206 123 Q C 1.888 177.980 176.000 0.154 0.000 0.991 123 Q CA 1.867 57.830 55.803 0.266 0.000 0.851 123 Q CB -0.399 28.499 28.738 0.267 0.000 0.911 123 Q HN 0.092 nan 8.270 nan 0.000 0.418 124 V N 0.567 120.545 119.914 0.106 0.000 2.255 124 V HA -0.317 3.803 4.120 -0.001 0.000 0.247 124 V C 2.468 178.601 176.094 0.064 0.000 1.051 124 V CA 2.180 64.510 62.300 0.049 0.000 1.018 124 V CB -1.245 30.591 31.823 0.021 0.000 0.641 124 V HN 0.676 nan 8.190 nan 0.000 0.445 125 S N -0.514 115.276 115.700 0.149 0.000 2.370 125 S HA -0.329 4.141 4.470 -0.001 0.000 0.226 125 S C 2.016 176.639 174.600 0.038 0.000 1.033 125 S CA 2.009 60.332 58.200 0.205 0.000 1.011 125 S CB -0.944 62.494 63.200 0.397 0.000 0.852 125 S HN 0.609 nan 8.310 nan 0.000 0.457 126 Y N 2.575 122.676 120.300 -0.331 0.000 2.165 126 Y HA -0.127 4.422 4.550 -0.001 0.000 0.286 126 Y C 2.669 178.274 175.900 -0.491 0.000 1.155 126 Y CA 1.551 59.069 58.100 -0.969 0.000 1.164 126 Y CB -0.763 37.049 38.460 -1.081 0.000 0.978 126 Y HN 0.317 nan 8.280 nan 0.000 0.513 127 S N 0.187 115.747 115.700 -0.235 0.000 2.383 127 S HA -0.144 4.325 4.470 -0.001 0.000 0.227 127 S C 2.027 176.528 174.600 -0.164 0.000 1.026 127 S CA 1.407 59.476 58.200 -0.220 0.000 0.981 127 S CB -0.458 62.681 63.200 -0.101 0.000 0.818 127 S HN 0.441 nan 8.310 nan 0.000 0.472 128 L N 1.041 122.205 121.223 -0.097 0.000 2.056 128 L HA -0.110 4.230 4.340 -0.001 0.000 0.207 128 L C 2.811 179.690 176.870 0.015 0.000 1.078 128 L CA 1.179 56.019 54.840 -0.000 0.000 0.749 128 L CB -0.764 41.309 42.059 0.024 0.000 0.901 128 L HN 0.307 nan 8.230 nan 0.000 0.433 129 A N 0.240 123.010 122.820 -0.083 0.000 1.865 129 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 129 A C 2.405 179.929 177.584 -0.099 0.000 1.191 129 A CA 2.095 54.092 52.037 -0.066 0.000 0.623 129 A CB -0.514 18.426 19.000 -0.100 0.000 0.826 129 A HN 0.301 nan 8.150 nan 0.000 0.444 130 K N -1.626 118.597 120.400 -0.295 0.000 2.032 130 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 130 K C 1.830 178.356 176.600 -0.123 0.000 1.048 130 K CA 1.778 57.888 56.287 -0.295 0.000 0.927 130 K CB -0.363 31.735 32.500 -0.670 0.000 0.712 130 K HN 0.400 nan 8.250 nan 0.000 0.441 131 F N 2.104 121.922 119.950 -0.220 0.000 2.095 131 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 131 F C 1.986 177.788 175.800 0.003 0.000 1.104 131 F CA 2.214 60.154 58.000 -0.100 0.000 1.232 131 F CB -0.647 38.294 39.000 -0.098 0.000 0.987 131 F HN 0.195 nan 8.300 nan 0.000 0.475 132 N N 0.156 118.866 118.700 0.017 0.000 2.025 132 N HA -0.230 4.509 4.740 -0.001 0.000 0.194 132 N C 1.556 177.034 175.510 -0.054 0.000 1.044 132 N CA 2.196 55.218 53.050 -0.047 0.000 0.851 132 N CB -0.377 38.136 38.487 0.044 0.000 1.036 132 N HN 0.214 nan 8.380 nan 0.000 0.422 133 D N -0.813 119.613 120.400 0.043 0.000 2.144 133 D HA -0.093 4.546 4.640 -0.001 0.000 0.200 133 D C 1.517 177.888 176.300 0.118 0.000 0.978 133 D CA 0.731 54.788 54.000 0.096 0.000 0.833 133 D CB -0.371 40.525 40.800 0.159 0.000 0.961 133 D HN 0.311 nan 8.370 nan 0.000 0.470 134 F N 0.942 120.823 119.950 -0.115 0.000 2.293 134 F HA -0.040 4.487 4.527 -0.001 0.000 0.300 134 F C 2.538 178.243 175.800 -0.159 0.000 1.086 134 F CA 0.617 58.551 58.000 -0.110 0.000 1.375 134 F CB -0.170 38.774 39.000 -0.093 0.000 1.045 134 F HN -0.148 nan 8.300 nan 0.000 0.516 135 S N -0.521 115.115 115.700 -0.108 0.000 2.458 135 S HA 0.081 4.550 4.470 -0.001 0.000 0.223 135 S C 2.064 176.591 174.600 -0.121 0.000 1.019 135 S CA 0.372 58.444 58.200 -0.213 0.000 0.937 135 S CB -0.016 62.880 63.200 -0.506 0.000 0.788 135 S HN 0.254 nan 8.310 nan 0.000 0.511 136 I N 1.131 121.652 120.570 -0.082 0.000 2.852 136 I HA 0.050 4.220 4.170 -0.001 0.000 0.264 136 I C 0.240 176.350 176.117 -0.011 0.000 1.179 136 I CA 0.840 62.112 61.300 -0.046 0.000 1.480 136 I CB 0.098 38.078 38.000 -0.034 0.000 1.111 136 I HN 0.157 nan 8.210 nan 0.000 0.441 137 N N 0.123 118.826 118.700 0.005 0.000 2.517 137 N HA 0.289 5.028 4.740 -0.001 0.000 0.285 137 N C 0.413 175.918 175.510 -0.009 0.000 1.528 137 N CA 0.270 53.345 53.050 0.042 0.000 0.892 137 N CB 1.130 39.718 38.487 0.169 0.000 1.356 137 N HN 0.254 nan 8.380 nan 0.000 0.495 138 G N 1.436 110.218 108.800 -0.029 0.000 2.602 138 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.306 138 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.306 138 G C 0.889 175.735 174.900 -0.089 0.000 1.301 138 G CA 0.299 45.372 45.100 -0.046 0.000 0.974 138 G HN 0.211 nan 8.290 nan 0.000 0.547 139 K N -0.058 120.288 120.400 -0.091 0.000 2.305 139 K HA 0.236 4.555 4.320 -0.001 0.000 0.199 139 K C 2.437 178.929 176.600 -0.181 0.000 1.047 139 K CA 0.667 56.881 56.287 -0.122 0.000 0.976 139 K CB -0.459 31.998 32.500 -0.071 0.000 0.765 139 K HN 0.388 nan 8.250 nan 0.000 0.474 140 L N 0.785 121.899 121.223 -0.183 0.000 1.989 140 L HA -0.116 4.224 4.340 -0.001 0.000 0.211 140 L C 1.892 178.534 176.870 -0.380 0.000 1.071 140 L CA 2.308 56.983 54.840 -0.274 0.000 0.749 140 L CB -1.246 40.641 42.059 -0.286 0.000 0.890 140 L HN 0.207 nan 8.230 nan 0.000 0.431 141 G N -1.200 107.417 108.800 -0.306 0.000 2.422 141 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 141 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 141 G C 1.632 176.328 174.900 -0.340 0.000 1.146 141 G CA 0.867 45.837 45.100 -0.215 0.000 0.769 141 G HN 0.499 nan 8.290 nan 0.000 0.547 142 S N 0.477 115.888 115.700 -0.482 0.000 2.356 142 S HA -0.047 4.422 4.470 -0.001 0.000 0.223 142 S C 2.248 176.397 174.600 -0.751 0.000 1.032 142 S CA 0.698 58.294 58.200 -1.007 0.000 1.005 142 S CB -0.123 62.621 63.200 -0.761 0.000 0.867 142 S HN 0.211 nan 8.310 nan 0.000 0.449 143 I N 1.369 121.692 120.570 -0.411 0.000 2.252 143 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 143 I C 2.409 178.388 176.117 -0.229 0.000 1.102 143 I CA 0.785 61.921 61.300 -0.274 0.000 1.385 143 I CB -1.471 36.403 38.000 -0.211 0.000 1.064 143 I HN 0.339 nan 8.210 nan 0.000 0.414 144 C N 0.336 119.501 119.300 -0.226 0.000 2.413 144 C HA -0.132 4.328 4.460 -0.001 0.000 0.277 144 C C 3.165 178.123 174.990 -0.054 0.000 1.265 144 C CA 1.063 60.011 59.018 -0.115 0.000 1.752 144 C CB -0.980 26.706 27.740 -0.091 0.000 1.998 144 C HN 0.496 nan 8.230 nan 0.000 0.489 145 S N 0.015 115.647 115.700 -0.113 0.000 2.368 145 S HA -0.202 4.268 4.470 -0.001 0.000 0.224 145 S C 1.883 176.552 174.600 0.116 0.000 1.029 145 S CA 1.519 59.727 58.200 0.014 0.000 0.988 145 S CB -0.383 62.800 63.200 -0.027 0.000 0.838 145 S HN 0.657 nan 8.310 nan 0.000 0.462 146 Q N 1.244 121.072 119.800 0.045 0.000 2.119 146 Q HA 0.082 4.421 4.340 -0.001 0.000 0.201 146 Q C 1.923 177.964 176.000 0.068 0.000 0.972 146 Q CA 1.249 57.153 55.803 0.167 0.000 0.847 146 Q CB -0.482 28.358 28.738 0.169 0.000 0.903 146 Q HN 0.497 nan 8.270 nan 0.000 0.433 147 L N -0.190 121.014 121.223 -0.033 0.000 2.042 147 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 147 L C 2.382 179.226 176.870 -0.043 0.000 1.076 147 L CA 1.227 56.022 54.840 -0.076 0.000 0.749 147 L CB -0.581 41.406 42.059 -0.121 0.000 0.893 147 L HN 0.339 nan 8.230 nan 0.000 0.432 148 L N -0.144 121.079 121.223 -0.000 0.000 2.017 148 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 148 L C 2.466 179.339 176.870 0.005 0.000 1.073 148 L CA 1.536 56.363 54.840 -0.021 0.000 0.745 148 L CB -0.145 41.969 42.059 0.092 0.000 0.894 148 L HN 0.085 nan 8.230 nan 0.000 0.432 149 I N -0.738 119.931 120.570 0.165 0.000 2.099 149 I HA -0.336 3.833 4.170 -0.001 0.000 0.239 149 I C 2.240 178.454 176.117 0.160 0.000 1.066 149 I CA 1.145 62.620 61.300 0.291 0.000 1.324 149 I CB -0.378 37.885 38.000 0.438 0.000 1.037 149 I HN 0.274 nan 8.210 nan 0.000 0.401 150 L N 0.195 121.483 121.223 0.108 0.000 2.141 150 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 150 L C 2.602 179.496 176.870 0.041 0.000 1.094 150 L CA 1.882 56.785 54.840 0.105 0.000 0.763 150 L CB -1.613 40.447 42.059 0.001 0.000 0.908 150 L HN 0.258 nan 8.230 nan 0.000 0.437 151 T N -1.640 112.872 114.554 -0.070 0.000 2.708 151 T HA -0.221 4.129 4.350 -0.001 0.000 0.266 151 T C 1.803 176.368 174.700 -0.226 0.000 1.037 151 T CA 1.509 63.506 62.100 -0.171 0.000 1.146 151 T CB -0.364 68.343 68.868 -0.268 0.000 0.865 151 T HN 0.144 nan 8.240 nan 0.000 0.435 152 Y N 0.939 121.093 120.300 -0.243 0.000 2.145 152 Y HA -0.084 4.465 4.550 -0.001 0.000 0.286 152 Y C 2.618 178.399 175.900 -0.199 0.000 1.145 152 Y CA 0.422 58.331 58.100 -0.317 0.000 1.148 152 Y CB -0.862 37.150 38.460 -0.747 0.000 0.981 152 Y HN 0.006 nan 8.280 nan 0.000 0.507 153 V N -1.974 117.912 119.914 -0.048 0.000 2.346 153 V HA -0.245 3.875 4.120 -0.001 0.000 0.244 153 V C 1.052 176.835 176.094 -0.519 0.000 1.037 153 V CA 1.708 63.825 62.300 -0.306 0.000 1.029 153 V CB -0.652 30.864 31.823 -0.511 0.000 0.663 153 V HN 0.362 nan 8.190 nan 0.000 0.454 154 Y N 0.340 120.632 120.300 -0.014 0.000 2.507 154 Y HA 0.555 5.104 4.550 -0.001 0.000 0.254 154 Y C 1.376 177.238 175.900 -0.063 0.000 1.171 154 Y CA -0.319 57.755 58.100 -0.045 0.000 1.238 154 Y CB -0.261 38.150 38.460 -0.082 0.000 1.148 154 Y HN 0.201 nan 8.280 nan 0.000 0.525 155 G N 1.112 109.917 108.800 0.007 0.000 2.444 155 G HA2 0.426 4.385 3.960 -0.001 0.000 0.268 155 G HA3 0.426 4.385 3.960 -0.001 0.000 0.268 155 G C -0.853 174.023 174.900 -0.040 0.000 1.203 155 G CA -0.556 44.519 45.100 -0.041 0.000 0.835 155 G HN 0.119 nan 8.290 nan 0.000 0.543 156 K N 1.320 121.690 120.400 -0.050 0.000 2.545 156 K HA 0.226 4.545 4.320 -0.001 0.000 0.252 156 K C -0.376 176.208 176.600 -0.027 0.000 0.948 156 K CA -0.497 55.771 56.287 -0.032 0.000 0.827 156 K CB 1.579 34.064 32.500 -0.025 0.000 1.128 156 K HN 0.512 nan 8.250 nan 0.000 0.429 157 E N 2.346 122.534 120.200 -0.019 0.000 2.491 157 E HA -0.047 4.303 4.350 -0.001 0.000 0.250 157 E C -0.309 176.304 176.600 0.021 0.000 1.061 157 E CA 0.711 57.109 56.400 -0.004 0.000 0.942 157 E CB 0.535 30.228 29.700 -0.011 0.000 0.957 157 E HN 0.573 nan 8.360 nan 0.000 0.480 158 T N 0.505 115.092 114.554 0.055 0.000 2.916 158 T HA 0.393 4.743 4.350 -0.001 0.000 0.292 158 T C -2.011 172.722 174.700 0.055 0.000 1.064 158 T CA -2.104 60.042 62.100 0.077 0.000 1.011 158 T CB 1.596 70.562 68.868 0.164 0.000 1.152 158 T HN 0.028 nan 8.240 nan 0.000 0.510 159 P HA 0.002 nan 4.420 nan 0.000 0.220 159 P C 0.412 177.695 177.300 -0.028 0.000 1.144 159 P CA 0.945 64.042 63.100 -0.005 0.000 0.800 159 P CB 0.026 31.715 31.700 -0.018 0.000 0.772 160 D N -1.115 119.263 120.400 -0.038 0.000 2.342 160 D HA 0.300 4.939 4.640 -0.001 0.000 0.221 160 D C 1.266 177.564 176.300 -0.004 0.000 1.101 160 D CA 0.571 54.485 54.000 -0.143 0.000 0.837 160 D CB 0.286 40.799 40.800 -0.478 0.000 0.938 160 D HN 0.131 nan 8.370 nan 0.000 0.508 161 G N 0.856 109.712 108.800 0.094 0.000 2.483 161 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.521 161 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.521 161 G C -0.657 174.339 174.900 0.160 0.000 1.278 161 G CA -0.999 44.177 45.100 0.127 0.000 0.965 161 G HN 0.150 nan 8.290 nan 0.000 0.504 162 I N 1.274 121.885 120.570 0.069 0.000 2.347 162 I HA 0.248 4.417 4.170 -0.001 0.000 0.294 162 I C 0.938 177.007 176.117 -0.080 0.000 1.090 162 I CA -0.028 61.263 61.300 -0.014 0.000 1.314 162 I CB 0.916 38.871 38.000 -0.076 0.000 1.423 162 I HN 0.469 nan 8.210 nan 0.000 0.503 163 K N 7.558 127.854 120.400 -0.175 0.000 2.312 163 K HA 0.390 4.709 4.320 -0.001 0.000 0.287 163 K C -0.400 176.052 176.600 -0.246 0.000 1.062 163 K CA -0.507 55.502 56.287 -0.463 0.000 0.934 163 K CB 0.671 32.861 32.500 -0.518 0.000 1.027 163 K HN 0.550 nan 8.250 nan 0.000 0.478 164 I N 4.798 125.243 120.570 -0.208 0.000 2.347 164 I HA -0.013 4.157 4.170 -0.001 0.000 0.294 164 I C 0.582 176.651 176.117 -0.079 0.000 1.090 164 I CA -0.117 61.141 61.300 -0.070 0.000 1.314 164 I CB 0.839 38.842 38.000 0.005 0.000 1.423 164 I HN 0.626 nan 8.210 nan 0.000 0.503 165 T N 5.225 119.760 114.554 -0.032 0.000 3.316 165 T HA 0.538 4.888 4.350 -0.001 0.000 0.341 165 T C -0.640 174.043 174.700 -0.029 0.000 1.397 165 T CA -0.590 61.491 62.100 -0.032 0.000 1.085 165 T CB 0.040 68.906 68.868 -0.004 0.000 1.160 165 T HN 0.279 nan 8.240 nan 0.000 0.694 166 L N 2.326 123.492 121.223 -0.094 0.000 2.438 166 L HA 0.481 4.821 4.340 -0.001 0.000 0.270 166 L C 0.686 177.493 176.870 -0.106 0.000 0.972 166 L CA -0.318 54.401 54.840 -0.201 0.000 0.831 166 L CB 2.114 43.955 42.059 -0.364 0.000 1.273 166 L HN 0.460 nan 8.230 nan 0.000 0.405 167 D N 2.743 123.094 120.400 -0.082 0.000 2.242 167 D HA -0.233 4.406 4.640 -0.001 0.000 0.193 167 D C 1.084 177.383 176.300 -0.002 0.000 1.005 167 D CA 2.425 56.409 54.000 -0.027 0.000 0.856 167 D CB 0.312 41.107 40.800 -0.009 0.000 1.001 167 D HN 0.711 nan 8.370 nan 0.000 0.452 168 N N -0.610 118.099 118.700 0.016 0.000 2.174 168 N HA -0.050 4.690 4.740 -0.001 0.000 0.191 168 N C 0.138 175.689 175.510 0.068 0.000 1.059 168 N CA 0.406 53.482 53.050 0.043 0.000 0.889 168 N CB -0.476 38.045 38.487 0.056 0.000 1.069 168 N HN 0.232 nan 8.380 nan 0.000 0.461 169 L N 1.746 123.019 121.223 0.082 0.000 3.386 169 L HA -0.192 4.147 4.340 -0.001 0.000 0.594 169 L C -0.028 176.982 176.870 0.235 0.000 1.013 169 L CA 0.499 55.429 54.840 0.151 0.000 1.191 169 L CB -1.344 40.811 42.059 0.160 0.000 1.210 169 L HN 0.522 nan 8.230 nan 0.000 0.684 170 T N 0.772 115.414 114.554 0.147 0.000 2.938 170 T HA 0.553 4.903 4.350 -0.001 0.000 0.285 170 T C 1.056 175.804 174.700 0.079 0.000 1.028 170 T CA -0.254 61.901 62.100 0.091 0.000 1.005 170 T CB 1.343 70.213 68.868 0.003 0.000 1.157 170 T HN 0.444 nan 8.240 nan 0.000 0.550 171 M N 0.484 120.086 119.600 0.003 0.000 2.106 171 M HA -0.121 4.358 4.480 -0.001 0.000 0.259 171 M C 2.557 178.785 176.300 -0.120 0.000 1.068 171 M CA 1.959 57.239 55.300 -0.033 0.000 1.100 171 M CB -0.598 31.955 32.600 -0.078 0.000 1.351 171 M HN 0.891 nan 8.290 nan 0.000 0.404 172 Q N -0.630 119.058 119.800 -0.186 0.000 2.083 172 Q HA -0.183 4.157 4.340 -0.001 0.000 0.198 172 Q C 1.738 177.307 176.000 -0.718 0.000 0.969 172 Q CA 1.292 56.858 55.803 -0.396 0.000 0.838 172 Q CB -0.117 28.416 28.738 -0.340 0.000 0.900 172 Q HN 0.445 nan 8.270 nan 0.000 0.436 173 E N 0.579 120.521 120.200 -0.431 0.000 2.106 173 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 173 E C 2.058 178.615 176.600 -0.072 0.000 0.984 173 E CA 0.627 56.877 56.400 -0.251 0.000 0.806 173 E CB -0.153 29.543 29.700 -0.007 0.000 0.750 173 E HN 0.314 nan 8.360 nan 0.000 0.458 174 L N 0.735 121.917 121.223 -0.069 0.000 2.046 174 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 174 L C 2.225 179.081 176.870 -0.025 0.000 1.077 174 L CA 2.158 56.973 54.840 -0.042 0.000 0.747 174 L CB -0.984 40.989 42.059 -0.144 0.000 0.896 174 L HN 0.128 nan 8.230 nan 0.000 0.432 175 G N -1.765 106.984 108.800 -0.085 0.000 2.422 175 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.218 175 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.218 175 G C 1.352 176.334 174.900 0.137 0.000 1.146 175 G CA 0.822 45.911 45.100 -0.017 0.000 0.769 175 G HN 0.408 nan 8.290 nan 0.000 0.547 176 Y N 1.710 122.032 120.300 0.037 0.000 2.256 176 Y HA -0.066 4.483 4.550 -0.000 0.000 0.288 176 Y C 3.129 179.063 175.900 0.057 0.000 1.155 176 Y CA 0.529 58.651 58.100 0.037 0.000 1.203 176 Y CB -0.856 37.622 38.460 0.030 0.000 0.980 176 Y HN 0.158 nan 8.280 nan 0.000 0.530 177 S N -0.527 115.319 115.700 0.243 0.000 2.442 177 S HA -0.093 4.377 4.470 -0.001 0.000 0.236 177 S C 1.404 176.192 174.600 0.313 0.000 1.007 177 S CA 1.243 59.587 58.200 0.239 0.000 0.965 177 S CB -0.366 63.005 63.200 0.284 0.000 0.773 177 S HN 0.523 nan 8.310 nan 0.000 0.504 178 S N -0.323 115.529 115.700 0.254 0.000 2.809 178 S HA 0.513 4.983 4.470 -0.001 0.000 0.248 178 S C 0.723 175.419 174.600 0.159 0.000 1.071 178 S CA -0.060 58.300 58.200 0.265 0.000 1.059 178 S CB 0.399 63.663 63.200 0.107 0.000 0.923 178 S HN 0.516 nan 8.310 nan 0.000 0.516 179 G N 1.687 110.571 108.800 0.141 0.000 2.366 179 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.299 179 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.299 179 G C -0.200 174.737 174.900 0.062 0.000 1.020 179 G CA 0.316 45.470 45.100 0.089 0.000 1.026 179 G HN 0.688 nan 8.290 nan 0.000 0.512 180 I N -0.294 120.325 120.570 0.082 0.000 2.389 180 I HA 0.544 4.714 4.170 -0.001 0.000 0.288 180 I C 1.079 177.237 176.117 0.067 0.000 0.999 180 I CA -0.285 61.040 61.300 0.041 0.000 1.129 180 I CB 1.764 39.784 38.000 0.034 0.000 1.288 180 I HN 0.145 nan 8.210 nan 0.000 0.444 181 A N 4.523 127.295 122.820 -0.079 0.000 2.085 181 A HA 0.195 4.514 4.320 -0.001 0.000 0.208 181 A C 0.454 177.972 177.584 -0.110 0.000 1.191 181 A CA 0.483 52.460 52.037 -0.101 0.000 0.799 181 A CB -0.152 18.678 19.000 -0.282 0.000 0.877 181 A HN 0.747 nan 8.150 nan 0.000 0.473 182 H N -0.527 118.592 119.070 0.081 0.000 2.488 182 H HA 0.336 4.892 4.556 -0.001 0.000 0.322 182 H C 1.322 176.662 175.328 0.020 0.000 1.078 182 H CA 0.123 56.200 56.048 0.048 0.000 1.260 182 H CB 1.764 31.544 29.762 0.032 0.000 1.425 182 H HN 0.255 nan 8.280 nan 0.000 0.471 183 S N 2.501 118.270 115.700 0.115 0.000 2.387 183 S HA -0.250 4.219 4.470 -0.001 0.000 0.230 183 S C 2.205 176.825 174.600 0.033 0.000 1.035 183 S CA 1.781 60.000 58.200 0.032 0.000 1.014 183 S CB -0.421 62.779 63.200 0.001 0.000 0.836 183 S HN 0.745 nan 8.310 nan 0.000 0.466 184 S N 1.833 117.566 115.700 0.055 0.000 2.400 184 S HA 0.029 4.498 4.470 -0.001 0.000 0.232 184 S C 2.071 176.689 174.600 0.029 0.000 1.025 184 S CA 1.084 59.299 58.200 0.026 0.000 0.993 184 S CB -1.047 62.156 63.200 0.005 0.000 0.808 184 S HN 0.869 nan 8.310 nan 0.000 0.478 185 A N 1.319 124.177 122.820 0.063 0.000 1.930 185 A HA 0.141 4.461 4.320 -0.001 0.000 0.217 185 A C 2.373 179.960 177.584 0.005 0.000 1.175 185 A CA 1.414 53.477 52.037 0.044 0.000 0.627 185 A CB -0.876 18.171 19.000 0.078 0.000 0.815 185 A HN 0.459 nan 8.150 nan 0.000 0.443 186 V N 0.795 120.706 119.914 -0.004 0.000 2.283 186 V HA -0.213 3.907 4.120 -0.001 0.000 0.243 186 V C 2.990 179.061 176.094 -0.039 0.000 1.039 186 V CA 2.258 64.536 62.300 -0.037 0.000 1.016 186 V CB -1.035 30.757 31.823 -0.053 0.000 0.650 186 V HN 0.791 nan 8.190 nan 0.000 0.449 187 S N 0.896 116.579 115.700 -0.028 0.000 2.400 187 S HA -0.314 4.156 4.470 -0.001 0.000 0.232 187 S C 2.088 176.674 174.600 -0.024 0.000 1.025 187 S CA 1.871 60.054 58.200 -0.027 0.000 0.993 187 S CB -0.618 62.565 63.200 -0.028 0.000 0.808 187 S HN 0.567 nan 8.310 nan 0.000 0.478 188 R N 0.950 121.438 120.500 -0.021 0.000 2.091 188 R HA 0.021 4.360 4.340 -0.001 0.000 0.238 188 R C 2.214 178.495 176.300 -0.031 0.000 1.136 188 R CA 1.854 57.942 56.100 -0.020 0.000 0.959 188 R CB -0.457 29.835 30.300 -0.014 0.000 0.856 188 R HN 0.568 nan 8.270 nan 0.000 0.437 189 I N 0.315 120.858 120.570 -0.044 0.000 2.286 189 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 189 I C 1.997 178.076 176.117 -0.063 0.000 1.104 189 I CA 0.657 61.917 61.300 -0.065 0.000 1.397 189 I CB -0.185 37.760 38.000 -0.092 0.000 1.072 189 I HN 0.185 nan 8.210 nan 0.000 0.417 190 I N 0.484 121.023 120.570 -0.052 0.000 2.226 190 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 190 I C 2.685 178.795 176.117 -0.012 0.000 1.100 190 I CA 1.360 62.642 61.300 -0.030 0.000 1.374 190 I CB -1.196 36.805 38.000 0.002 0.000 1.057 190 I HN 0.169 nan 8.210 nan 0.000 0.413 191 S N 0.920 116.612 115.700 -0.013 0.000 2.372 191 S HA -0.277 4.193 4.470 -0.001 0.000 0.227 191 S C 2.017 176.605 174.600 -0.020 0.000 1.044 191 S CA 2.023 60.217 58.200 -0.011 0.000 1.050 191 S CB -0.257 62.935 63.200 -0.012 0.000 0.901 191 S HN 0.293 nan 8.310 nan 0.000 0.447 192 K N 1.163 121.547 120.400 -0.027 0.000 2.057 192 K HA 0.017 4.336 4.320 -0.001 0.000 0.207 192 K C 1.724 178.290 176.600 -0.056 0.000 1.049 192 K CA 1.096 57.365 56.287 -0.030 0.000 0.931 192 K CB -0.693 31.794 32.500 -0.022 0.000 0.714 192 K HN 0.166 nan 8.250 nan 0.000 0.440 193 L N 1.142 122.318 121.223 -0.078 0.000 2.201 193 L HA -0.053 4.287 4.340 -0.001 0.000 0.212 193 L C 1.946 178.745 176.870 -0.119 0.000 1.105 193 L CA 1.641 56.395 54.840 -0.143 0.000 0.775 193 L CB -0.675 41.310 42.059 -0.123 0.000 0.913 193 L HN 0.202 nan 8.230 nan 0.000 0.440 194 K N -1.072 119.297 120.400 -0.052 0.000 2.007 194 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 194 K C 2.008 178.584 176.600 -0.039 0.000 1.047 194 K CA 0.855 57.127 56.287 -0.025 0.000 0.937 194 K CB -0.224 32.281 32.500 0.009 0.000 0.718 194 K HN 0.218 nan 8.250 nan 0.000 0.438 195 Q N 1.491 121.270 119.800 -0.034 0.000 2.133 195 Q HA -0.248 4.091 4.340 -0.001 0.000 0.208 195 Q C 1.351 177.324 176.000 -0.044 0.000 0.991 195 Q CA 1.796 57.581 55.803 -0.030 0.000 0.867 195 Q CB 0.046 28.773 28.738 -0.019 0.000 0.911 195 Q HN 0.215 nan 8.270 nan 0.000 0.417 196 E N -0.130 120.024 120.200 -0.077 0.000 2.476 196 E HA -0.006 4.344 4.350 -0.001 0.000 0.191 196 E C -0.275 176.239 176.600 -0.142 0.000 1.064 196 E CA 0.115 56.453 56.400 -0.103 0.000 0.866 196 E CB 0.134 29.741 29.700 -0.154 0.000 0.952 196 E HN 0.187 nan 8.360 nan 0.000 0.492 197 K N -1.268 119.064 120.400 -0.114 0.000 3.281 197 K HA -0.175 4.144 4.320 -0.001 0.000 0.295 197 K C 0.635 177.160 176.600 -0.125 0.000 1.233 197 K CA 0.674 56.906 56.287 -0.092 0.000 0.866 197 K CB -2.130 30.333 32.500 -0.061 0.000 1.265 197 K HN 0.136 nan 8.250 nan 0.000 0.482 198 V N 0.202 119.994 119.914 -0.204 0.000 2.599 198 V HA 0.038 4.157 4.120 -0.001 0.000 0.245 198 V C 1.259 177.300 176.094 -0.089 0.000 1.046 198 V CA 1.748 63.912 62.300 -0.226 0.000 1.065 198 V CB -0.223 31.318 31.823 -0.471 0.000 0.703 198 V HN 0.437 nan 8.190 nan 0.000 0.464 199 I N -3.594 116.949 120.570 -0.045 0.000 2.994 199 I HA 0.736 4.906 4.170 -0.001 0.000 0.306 199 I C -1.300 174.869 176.117 0.085 0.000 1.195 199 I CA -0.957 60.377 61.300 0.057 0.000 1.001 199 I CB 2.512 40.579 38.000 0.112 0.000 1.244 199 I HN -0.323 nan 8.210 nan 0.000 0.437 200 V N 3.354 123.358 119.914 0.150 0.000 2.531 200 V HA 0.320 4.439 4.120 -0.001 0.000 0.301 200 V C -1.392 174.831 176.094 0.215 0.000 1.034 200 V CA -0.500 61.875 62.300 0.125 0.000 0.865 200 V CB 1.721 33.558 31.823 0.024 0.000 0.995 200 V HN 0.668 nan 8.190 nan 0.000 0.424 201 Y N 5.617 125.937 120.300 0.033 0.000 2.404 201 Y HA 0.634 5.184 4.550 -0.001 0.000 0.344 201 Y C 0.004 175.857 175.900 -0.079 0.000 0.970 201 Y CA -0.228 57.812 58.100 -0.101 0.000 1.180 201 Y CB 0.784 39.100 38.460 -0.240 0.000 1.138 201 Y HN 0.650 nan 8.280 nan 0.000 0.510 202 K N 4.938 125.042 120.400 -0.494 0.000 2.525 202 K HA 0.314 4.634 4.320 -0.001 0.000 0.254 202 K C -0.706 175.692 176.600 -0.336 0.000 0.934 202 K CA -0.589 55.500 56.287 -0.330 0.000 0.802 202 K CB 0.967 33.324 32.500 -0.238 0.000 1.295 202 K HN 0.738 nan 8.250 nan 0.000 0.433 203 N N 2.174 120.714 118.700 -0.267 0.000 2.735 203 N HA -0.173 4.566 4.740 -0.001 0.000 0.248 203 N C -1.070 174.289 175.510 -0.251 0.000 1.083 203 N CA 1.479 54.420 53.050 -0.182 0.000 0.703 203 N CB -1.512 36.925 38.487 -0.083 0.000 1.005 203 N HN 0.790 nan 8.380 nan 0.000 0.550 204 S N -2.188 113.257 115.700 -0.426 0.000 3.581 204 S HA -0.237 4.232 4.470 -0.001 0.000 0.354 204 S C 0.051 174.331 174.600 -0.533 0.000 1.059 204 S CA 1.047 58.986 58.200 -0.436 0.000 1.060 204 S CB -1.430 61.724 63.200 -0.076 0.000 0.908 204 S HN 0.647 nan 8.310 nan 0.000 0.475 205 C N 0.630 119.416 119.300 -0.857 0.000 2.783 205 C HA 0.640 5.100 4.460 -0.001 0.000 0.312 205 C C 0.003 174.665 174.990 -0.548 0.000 1.182 205 C CA -1.096 57.604 59.018 -0.530 0.000 1.432 205 C CB 0.839 28.362 27.740 -0.362 0.000 1.933 205 C HN 0.484 nan 8.230 nan 0.000 0.473 206 F N 2.004 121.931 119.950 -0.038 0.000 2.412 206 F HA 0.431 4.957 4.527 -0.001 0.000 0.348 206 F C 0.032 175.740 175.800 -0.154 0.000 1.102 206 F CA 0.112 58.151 58.000 0.065 0.000 1.196 206 F CB 0.348 39.406 39.000 0.097 0.000 1.144 206 F HN 0.461 nan 8.300 nan 0.000 0.541 207 Y N 1.619 121.993 120.300 0.124 0.000 2.341 207 Y HA 0.529 5.078 4.550 -0.001 0.000 0.338 207 Y C -0.429 175.499 175.900 0.047 0.000 0.965 207 Y CA -1.141 56.985 58.100 0.043 0.000 1.108 207 Y CB 1.637 40.089 38.460 -0.015 0.000 1.180 207 Y HN 0.204 nan 8.280 nan 0.000 0.458 208 V N 4.771 124.759 119.914 0.123 0.000 2.407 208 V HA 0.159 4.278 4.120 -0.001 0.000 0.278 208 V C 0.286 176.405 176.094 0.040 0.000 1.037 208 V CA -0.435 61.897 62.300 0.053 0.000 0.900 208 V CB 1.521 33.332 31.823 -0.019 0.000 0.983 208 V HN 0.823 nan 8.190 nan 0.000 0.459 209 Q N 2.669 122.482 119.800 0.022 0.000 2.396 209 Q HA 0.164 4.503 4.340 -0.001 0.000 0.220 209 Q C 0.442 176.436 176.000 -0.010 0.000 0.900 209 Q CA 0.252 56.057 55.803 0.004 0.000 0.925 209 Q CB 0.428 29.162 28.738 -0.006 0.000 1.065 209 Q HN 0.655 nan 8.270 nan 0.000 0.535 210 N N 1.008 119.700 118.700 -0.013 0.000 2.727 210 N HA 0.092 4.831 4.740 -0.001 0.000 0.252 210 N C 0.054 175.591 175.510 0.045 0.000 1.283 210 N CA -0.090 52.970 53.050 0.016 0.000 0.782 210 N CB 0.984 39.484 38.487 0.022 0.000 1.199 210 N HN 0.009 nan 8.380 nan 0.000 0.520 211 L N 2.399 123.621 121.223 -0.001 0.000 2.083 211 L HA 0.007 4.346 4.340 -0.001 0.000 0.209 211 L C 1.595 178.492 176.870 0.045 0.000 1.083 211 L CA 1.919 56.743 54.840 -0.027 0.000 0.752 211 L CB -0.460 41.519 42.059 -0.134 0.000 0.899 211 L HN 0.542 nan 8.230 nan 0.000 0.433 212 D N -2.054 118.383 120.400 0.061 0.000 2.123 212 D HA -0.323 4.316 4.640 -0.001 0.000 0.196 212 D C 2.097 178.469 176.300 0.121 0.000 0.992 212 D CA 1.444 55.493 54.000 0.081 0.000 0.833 212 D CB -0.259 40.581 40.800 0.067 0.000 0.954 212 D HN 0.486 nan 8.370 nan 0.000 0.455 213 Y N 0.891 121.212 120.300 0.035 0.000 2.114 213 Y HA -0.242 4.308 4.550 -0.001 0.000 0.282 213 Y C 1.943 177.920 175.900 0.128 0.000 1.165 213 Y CA 1.721 59.864 58.100 0.071 0.000 1.148 213 Y CB -0.363 38.138 38.460 0.068 0.000 0.972 213 Y HN 0.054 nan 8.280 nan 0.000 0.504 214 L N -0.146 121.284 121.223 0.346 0.000 2.079 214 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 214 L C 2.337 179.309 176.870 0.169 0.000 1.081 214 L CA 1.778 56.768 54.840 0.251 0.000 0.752 214 L CB -0.676 41.469 42.059 0.145 0.000 0.896 214 L HN 0.160 nan 8.230 nan 0.000 0.433 215 K N 0.121 120.596 120.400 0.124 0.000 2.103 215 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 215 K C 2.232 178.858 176.600 0.044 0.000 1.048 215 K CA 1.246 57.604 56.287 0.119 0.000 0.930 215 K CB -0.209 32.369 32.500 0.130 0.000 0.716 215 K HN 0.293 nan 8.250 nan 0.000 0.444 216 R N -0.270 120.194 120.500 -0.060 0.000 2.127 216 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 216 R C 1.754 177.860 176.300 -0.323 0.000 1.134 216 R CA 1.496 57.454 56.100 -0.237 0.000 0.975 216 R CB -0.223 29.812 30.300 -0.443 0.000 0.865 216 R HN 0.307 nan 8.270 nan 0.000 0.447 217 Y N -0.962 119.287 120.300 -0.085 0.000 2.510 217 Y HA 0.212 4.762 4.550 -0.001 0.000 0.273 217 Y C 1.101 176.990 175.900 -0.019 0.000 1.119 217 Y CA 0.265 58.324 58.100 -0.068 0.000 1.286 217 Y CB 0.690 39.099 38.460 -0.084 0.000 1.061 217 Y HN -0.031 nan 8.280 nan 0.000 0.542 218 A N 0.525 123.436 122.820 0.152 0.000 3.214 218 A HA 0.344 4.663 4.320 -0.001 0.000 0.304 218 A C -1.923 175.761 177.584 0.166 0.000 0.969 218 A CA -0.944 51.190 52.037 0.162 0.000 0.986 218 A CB -0.075 19.041 19.000 0.194 0.000 1.073 218 A HN 0.007 nan 8.150 nan 0.000 0.487 219 P HA -0.064 nan 4.420 nan 0.000 0.222 219 P C 1.131 178.512 177.300 0.136 0.000 1.153 219 P CA 0.957 64.122 63.100 0.108 0.000 0.798 219 P CB 0.488 32.213 31.700 0.042 0.000 0.796 220 K N -0.153 120.327 120.400 0.134 0.000 2.116 220 K HA 0.092 4.412 4.320 -0.001 0.000 0.203 220 K C 2.224 178.961 176.600 0.229 0.000 1.052 220 K CA 0.776 57.150 56.287 0.146 0.000 0.952 220 K CB -0.970 31.591 32.500 0.103 0.000 0.729 220 K HN 0.058 nan 8.250 nan 0.000 0.446 221 L N -0.005 121.375 121.223 0.262 0.000 2.044 221 L HA -0.129 4.211 4.340 -0.001 0.000 0.205 221 L C 1.945 179.198 176.870 0.638 0.000 1.075 221 L CA 1.612 56.693 54.840 0.403 0.000 0.747 221 L CB -0.371 41.919 42.059 0.384 0.000 0.903 221 L HN 0.216 nan 8.230 nan 0.000 0.435 222 D N -0.152 120.559 120.400 0.519 0.000 2.149 222 D HA -0.279 4.360 4.640 -0.001 0.000 0.198 222 D C 2.109 178.689 176.300 0.466 0.000 0.990 222 D CA 1.284 55.619 54.000 0.559 0.000 0.839 222 D CB 0.161 41.240 40.800 0.466 0.000 0.948 222 D HN 0.297 nan 8.370 nan 0.000 0.460 223 E N -0.991 119.398 120.200 0.314 0.000 2.051 223 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 223 E C 1.890 178.620 176.600 0.217 0.000 0.991 223 E CA 0.889 57.397 56.400 0.179 0.000 0.799 223 E CB -0.367 29.400 29.700 0.112 0.000 0.748 223 E HN 0.537 nan 8.360 nan 0.000 0.449 224 W N 0.295 121.670 121.300 0.124 0.000 2.335 224 W HA -0.218 4.441 4.660 -0.001 0.000 0.311 224 W C 1.744 178.282 176.519 0.031 0.000 1.213 224 W CA 1.883 59.261 57.345 0.055 0.000 1.274 224 W CB -0.492 28.975 29.460 0.011 0.000 1.148 224 W HN 0.091 nan 8.180 nan 0.000 0.498 225 F N -1.282 118.834 119.950 0.275 0.000 2.134 225 F HA -0.194 4.333 4.527 -0.001 0.000 0.299 225 F C 2.311 177.987 175.800 -0.206 0.000 1.097 225 F CA 1.981 59.988 58.000 0.012 0.000 1.264 225 F CB -1.396 37.604 39.000 0.000 0.000 1.001 225 F HN -0.087 nan 8.300 nan 0.000 0.479 226 Y N 0.566 120.748 120.300 -0.196 0.000 2.128 226 Y HA -0.268 4.281 4.550 -0.001 0.000 0.284 226 Y C 2.050 177.689 175.900 -0.434 0.000 1.154 226 Y CA 1.814 59.530 58.100 -0.639 0.000 1.149 226 Y CB -0.430 37.587 38.460 -0.738 0.000 0.976 226 Y HN -0.024 nan 8.280 nan 0.000 0.505 227 L N -0.840 120.292 121.223 -0.153 0.000 2.127 227 L HA 0.085 4.425 4.340 -0.001 0.000 0.203 227 L C 1.553 178.201 176.870 -0.371 0.000 1.080 227 L CA 0.317 55.037 54.840 -0.201 0.000 0.768 227 L CB -0.660 41.327 42.059 -0.119 0.000 0.924 227 L HN 0.200 nan 8.230 nan 0.000 0.444 231 A N 0.463 123.304 122.820 0.035 0.000 1.898 231 A HA 0.035 4.354 4.320 -0.001 0.000 0.214 231 A C 2.084 179.731 177.584 0.105 0.000 1.183 231 A CA 2.380 54.457 52.037 0.066 0.000 0.622 231 A CB -1.105 17.921 19.000 0.044 0.000 0.824 231 A HN 0.261 nan 8.150 nan 0.000 0.444 232 T N -1.432 113.194 114.554 0.120 0.000 2.708 232 T HA -0.211 4.139 4.350 -0.001 0.000 0.266 232 T C 1.516 176.326 174.700 0.182 0.000 1.037 232 T CA 1.545 63.735 62.100 0.150 0.000 1.146 232 T CB -0.355 68.630 68.868 0.195 0.000 0.865 232 T HN 0.713 nan 8.240 nan 0.000 0.435 233 W N 1.718 122.993 121.300 -0.041 0.000 2.355 233 W HA -0.049 4.610 4.660 -0.001 0.000 0.309 233 W C 2.511 179.074 176.519 0.074 0.000 1.206 233 W CA 1.289 58.583 57.345 -0.085 0.000 1.284 233 W CB -0.742 28.626 29.460 -0.154 0.000 1.145 233 W HN 0.264 nan 8.180 nan 0.000 0.502 234 G N 0.744 109.772 108.800 0.379 0.000 2.450 234 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.220 234 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.220 234 G C 1.609 176.527 174.900 0.030 0.000 1.130 234 G CA 1.196 46.434 45.100 0.231 0.000 0.760 234 G HN 0.245 nan 8.290 nan 0.000 0.557 235 K N 0.312 120.736 120.400 0.039 0.000 2.074 235 K HA -0.045 4.274 4.320 -0.001 0.000 0.209 235 K C 2.131 178.702 176.600 -0.049 0.000 1.048 235 K CA 1.157 57.449 56.287 0.007 0.000 0.926 235 K CB -0.289 32.229 32.500 0.030 0.000 0.713 235 K HN 0.410 nan 8.250 nan 0.000 0.444 236 L N 0.792 121.957 121.223 -0.097 0.000 2.616 236 L HA 0.058 4.398 4.340 -0.001 0.000 0.229 236 L C 0.022 176.727 176.870 -0.275 0.000 1.110 236 L CA -0.226 54.510 54.840 -0.174 0.000 0.884 236 L CB -0.282 41.641 42.059 -0.226 0.000 1.115 236 L HN 0.264 nan 8.230 nan 0.000 0.481 237 N N 0.000 118.466 118.700 -0.390 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 237 N CA 0.000 52.763 53.050 -0.479 0.000 0.885 237 N CB 0.000 38.384 38.487 -0.172 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667