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 3nif_1_F DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFMGLIYY DATA SEQUENCE GTNLVDGVPS RFSGSGSGAD YSLTISSLDS EDFADYYcVQ YAQLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 1.297 121.860 120.570 -0.010 0.000 2.471 2 I HA 0.103 4.273 4.170 -0.000 0.000 0.286 2 I C 0.100 176.202 176.117 -0.025 0.000 1.079 2 I CA -0.491 60.791 61.300 -0.030 0.000 1.398 2 I CB 0.503 38.467 38.000 -0.060 0.000 1.403 2 I HN 0.178 nan 8.210 nan 0.000 0.530 3 L N 8.828 130.041 121.223 -0.017 0.000 2.265 3 L HA 0.383 4.722 4.340 -0.000 0.000 0.288 3 L C -0.346 176.520 176.870 -0.007 0.000 1.058 3 L CA 0.017 54.862 54.840 0.007 0.000 0.809 3 L CB 0.749 42.828 42.059 0.032 0.000 1.179 3 L HN 0.449 nan 8.230 nan 0.000 0.429 4 M N 4.652 124.258 119.600 0.009 0.000 2.088 4 M HA 0.314 4.794 4.480 -0.000 0.000 0.346 4 M C -0.289 176.055 176.300 0.074 0.000 1.111 4 M CA -0.091 55.214 55.300 0.009 0.000 1.017 4 M CB 0.762 33.348 32.600 -0.024 0.000 1.568 4 M HN 0.527 nan 8.290 nan 0.000 0.445 5 T N 3.540 118.161 114.554 0.112 0.000 2.743 5 T HA 0.347 4.696 4.350 -0.000 0.000 0.292 5 T C -0.088 174.702 174.700 0.151 0.000 0.972 5 T CA -0.389 61.797 62.100 0.142 0.000 0.967 5 T CB 1.047 70.025 68.868 0.182 0.000 0.926 5 T HN 0.531 nan 8.240 nan 0.000 0.459 6 Q N 2.472 122.354 119.800 0.137 0.000 2.325 6 Q HA 0.537 4.877 4.340 -0.000 0.000 0.262 6 Q C -0.950 175.126 176.000 0.126 0.000 0.968 6 Q CA -0.399 55.498 55.803 0.156 0.000 0.877 6 Q CB 0.834 29.673 28.738 0.168 0.000 1.253 6 Q HN 0.546 nan 8.270 nan 0.000 0.448 7 S N 4.753 120.529 115.700 0.127 0.000 2.532 7 S HA 0.659 5.129 4.470 -0.000 0.000 0.301 7 S C -2.544 172.101 174.600 0.074 0.000 1.083 7 S CA -1.201 57.049 58.200 0.083 0.000 1.025 7 S CB 1.678 64.915 63.200 0.061 0.000 1.056 7 S HN 0.569 nan 8.310 nan 0.000 0.494 8 P HA 0.284 nan 4.420 nan 0.000 0.281 8 P C 0.394 177.718 177.300 0.041 0.000 1.264 8 P CA -0.591 62.531 63.100 0.036 0.000 0.824 8 P CB 0.783 32.495 31.700 0.021 0.000 1.092 9 S N -0.281 115.438 115.700 0.031 0.000 2.447 9 S HA 0.009 4.479 4.470 -0.000 0.000 0.233 9 S C 0.776 175.389 174.600 0.023 0.000 1.006 9 S CA 0.648 58.864 58.200 0.027 0.000 0.957 9 S CB -0.844 62.366 63.200 0.017 0.000 0.773 9 S HN 0.738 nan 8.310 nan 0.000 0.507 10 S N 0.448 116.162 115.700 0.024 0.000 2.552 10 S HA 0.698 5.168 4.470 -0.000 0.000 0.272 10 S C -0.998 173.626 174.600 0.041 0.000 1.150 10 S CA -1.219 57.004 58.200 0.038 0.000 0.849 10 S CB 1.447 64.663 63.200 0.027 0.000 1.113 10 S HN 0.564 nan 8.310 nan 0.000 0.458 11 M N 0.094 119.735 119.600 0.067 0.000 2.378 11 M HA 0.671 5.151 4.480 -0.000 0.000 0.289 11 M C -1.329 175.044 176.300 0.123 0.000 1.136 11 M CA -0.670 54.672 55.300 0.069 0.000 0.917 11 M CB 2.276 34.899 32.600 0.038 0.000 1.669 11 M HN 0.380 nan 8.290 nan 0.000 0.461 12 S N 2.974 118.755 115.700 0.135 0.000 2.411 12 S HA 0.670 5.140 4.470 -0.000 0.000 0.294 12 S C -0.058 174.647 174.600 0.176 0.000 1.115 12 S CA -0.684 57.638 58.200 0.204 0.000 1.071 12 S CB 0.398 63.746 63.200 0.246 0.000 0.967 12 S HN 0.621 nan 8.310 nan 0.000 0.488 13 V N 0.796 120.842 119.914 0.220 0.000 3.182 13 V HA 0.853 4.972 4.120 -0.000 0.000 0.308 13 V C -0.175 176.087 176.094 0.280 0.000 1.240 13 V CA -0.834 61.574 62.300 0.180 0.000 1.063 13 V CB 1.844 33.722 31.823 0.093 0.000 1.076 13 V HN 0.569 nan 8.190 nan 0.000 0.446 14 S N 0.009 115.834 115.700 0.210 0.000 2.709 14 S HA 0.770 5.240 4.470 -0.000 0.000 0.302 14 S C -0.579 174.162 174.600 0.236 0.000 1.127 14 S CA -0.818 57.528 58.200 0.243 0.000 0.905 14 S CB 1.574 64.837 63.200 0.105 0.000 1.151 14 S HN 0.761 nan 8.310 nan 0.000 0.510 15 L N 1.881 123.242 121.223 0.231 0.000 2.540 15 L HA 0.284 4.624 4.340 -0.000 0.000 0.276 15 L C 1.504 178.408 176.870 0.056 0.000 1.212 15 L CA 0.980 55.913 54.840 0.155 0.000 0.893 15 L CB -0.297 41.837 42.059 0.124 0.000 1.138 15 L HN 1.085 nan 8.230 nan 0.000 0.491 16 G N 1.447 110.253 108.800 0.010 0.000 2.162 16 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.260 16 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.260 16 G C -0.013 174.865 174.900 -0.036 0.000 0.976 16 G CA -0.057 45.030 45.100 -0.021 0.000 0.655 16 G HN 0.638 nan 8.290 nan 0.000 0.533 17 D N 0.373 120.749 120.400 -0.040 0.000 2.344 17 D HA 0.556 5.196 4.640 -0.000 0.000 0.244 17 D C 0.457 176.699 176.300 -0.097 0.000 1.134 17 D CA 0.529 54.497 54.000 -0.053 0.000 0.930 17 D CB 0.877 41.655 40.800 -0.037 0.000 1.175 17 D HN 0.018 nan 8.370 nan 0.000 0.437 18 T N 0.809 115.307 114.554 -0.092 0.000 2.772 18 T HA 0.509 4.859 4.350 -0.000 0.000 0.288 18 T C -0.248 174.381 174.700 -0.119 0.000 0.994 18 T CA -0.676 61.353 62.100 -0.119 0.000 0.951 18 T CB 0.529 69.337 68.868 -0.100 0.000 0.933 18 T HN 0.235 nan 8.240 nan 0.000 0.447 19 V N 1.064 120.884 119.914 -0.158 0.000 3.001 19 V HA 0.960 5.080 4.120 -0.000 0.000 0.314 19 V C -0.475 175.510 176.094 -0.181 0.000 1.099 19 V CA -0.785 61.425 62.300 -0.151 0.000 0.989 19 V CB 2.387 34.116 31.823 -0.157 0.000 1.040 19 V HN 0.698 nan 8.190 nan 0.000 0.434 20 S N 2.974 118.582 115.700 -0.154 0.000 2.538 20 S HA 0.768 5.238 4.470 -0.000 0.000 0.288 20 S C -0.687 173.822 174.600 -0.151 0.000 1.108 20 S CA -0.465 57.634 58.200 -0.169 0.000 0.971 20 S CB 1.427 64.555 63.200 -0.120 0.000 1.041 20 S HN 0.739 nan 8.310 nan 0.000 0.483 21 I N 2.811 123.257 120.570 -0.206 0.000 2.406 21 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 21 I C 0.510 176.618 176.117 -0.015 0.000 0.999 21 I CA -0.495 60.736 61.300 -0.116 0.000 1.124 21 I CB 2.052 39.955 38.000 -0.162 0.000 1.289 21 I HN 0.653 nan 8.210 nan 0.000 0.441 22 T N 2.160 116.786 114.554 0.119 0.000 2.943 22 T HA 0.543 4.893 4.350 -0.000 0.000 0.284 22 T C -0.629 174.290 174.700 0.366 0.000 1.015 22 T CA -0.677 61.555 62.100 0.220 0.000 1.042 22 T CB 1.826 70.772 68.868 0.132 0.000 1.055 22 T HN 0.670 nan 8.240 nan 0.000 0.500 23 c N 2.738 121.578 118.600 0.400 0.000 2.516 23 c HA 0.668 5.238 4.570 -0.000 0.000 0.338 23 c C -0.995 173.253 174.090 0.262 0.000 1.132 23 c CA -0.579 55.929 56.329 0.298 0.000 1.310 23 c CB -0.276 42.342 42.510 0.181 0.000 1.898 23 c HN 1.207 nan 8.230 nan 0.000 0.452 24 H N 3.687 122.822 119.070 0.109 0.000 2.466 24 H HA 0.728 5.284 4.556 -0.000 0.000 0.338 24 H C -0.166 175.197 175.328 0.058 0.000 1.091 24 H CA 0.392 56.486 56.048 0.077 0.000 1.207 24 H CB 1.578 31.369 29.762 0.049 0.000 1.466 24 H HN 0.947 nan 8.280 nan 0.000 0.493 25 A N 2.896 125.416 122.820 -0.500 0.000 2.312 25 A HA 0.357 4.677 4.320 -0.000 0.000 0.328 25 A C 1.171 178.389 177.584 -0.610 0.000 1.158 25 A CA -0.121 51.680 52.037 -0.393 0.000 0.821 25 A CB 0.554 19.444 19.000 -0.184 0.000 1.170 25 A HN 0.966 nan 8.150 nan 0.000 0.490 26 S N 0.757 116.290 115.700 -0.278 0.000 2.442 26 S HA -0.067 4.403 4.470 -0.000 0.000 0.236 26 S C 0.664 175.205 174.600 -0.099 0.000 1.007 26 S CA 1.233 59.354 58.200 -0.131 0.000 0.965 26 S CB -0.503 62.680 63.200 -0.029 0.000 0.773 26 S HN 0.928 nan 8.310 nan 0.000 0.504 27 Q N -0.595 119.136 119.800 -0.115 0.000 2.553 27 Q HA 0.658 4.998 4.340 -0.000 0.000 0.293 27 Q C -0.204 175.754 176.000 -0.070 0.000 1.038 27 Q CA -1.106 54.655 55.803 -0.070 0.000 0.777 27 Q CB 0.879 29.593 28.738 -0.041 0.000 1.487 27 Q HN 0.118 nan 8.270 nan 0.000 0.426 28 G N 0.936 109.713 108.800 -0.038 0.000 2.380 28 G HA2 0.365 4.325 3.960 -0.000 0.000 0.242 28 G HA3 0.365 4.325 3.960 -0.000 0.000 0.242 28 G C 0.426 175.319 174.900 -0.012 0.000 1.298 28 G CA -0.381 44.710 45.100 -0.014 0.000 0.878 28 G HN 0.718 nan 8.290 nan 0.000 0.542 29 I N -0.203 120.381 120.570 0.023 0.000 3.817 29 I HA 0.232 4.402 4.170 -0.000 0.000 0.325 29 I C 1.046 177.133 176.117 -0.049 0.000 1.550 29 I CA 0.085 61.355 61.300 -0.051 0.000 1.100 29 I CB 0.295 38.206 38.000 -0.149 0.000 1.216 29 I HN 0.543 nan 8.210 nan 0.000 0.481 30 S N 0.430 116.152 115.700 0.037 0.000 3.268 30 S HA -0.308 4.162 4.470 -0.000 0.000 0.347 30 S C 0.701 175.262 174.600 -0.065 0.000 0.925 30 S CA 0.667 58.886 58.200 0.032 0.000 1.286 30 S CB -2.463 60.757 63.200 0.034 0.000 0.890 30 S HN 1.018 nan 8.310 nan 0.000 0.495 31 S N -1.186 114.446 115.700 -0.112 0.000 3.380 31 S HA -0.194 4.276 4.470 -0.000 0.000 0.300 31 S C 0.162 174.410 174.600 -0.586 0.000 1.255 31 S CA 0.911 58.831 58.200 -0.467 0.000 0.963 31 S CB -1.722 61.105 63.200 -0.621 0.000 1.106 31 S HN 0.936 nan 8.310 nan 0.000 0.629 32 N N 1.259 119.668 118.700 -0.485 0.000 3.245 32 N HA 0.459 5.199 4.740 -0.000 0.000 0.296 32 N C -0.407 174.427 175.510 -1.126 0.000 1.254 32 N CA 0.243 52.867 53.050 -0.710 0.000 1.190 32 N CB 0.192 38.343 38.487 -0.560 0.000 1.460 32 N HN 0.679 nan 8.380 nan 0.000 0.538 33 I N -0.892 119.149 120.570 -0.882 0.000 2.686 33 I HA 0.573 4.743 4.170 -0.000 0.000 0.295 33 I C -0.535 175.410 176.117 -0.286 0.000 1.114 33 I CA -0.806 60.080 61.300 -0.691 0.000 1.038 33 I CB 2.064 39.570 38.000 -0.824 0.000 1.238 33 I HN 0.148 nan 8.210 nan 0.000 0.420 34 G N 4.626 113.323 108.800 -0.171 0.000 2.498 34 G HA2 0.595 4.555 3.960 -0.000 0.000 0.312 34 G HA3 0.595 4.555 3.960 -0.000 0.000 0.312 34 G C -2.424 172.353 174.900 -0.204 0.000 1.230 34 G CA -0.507 44.608 45.100 0.024 0.000 0.968 34 G HN 0.598 nan 8.290 nan 0.000 0.481 35 W N 0.133 121.518 121.300 0.142 0.000 2.702 35 W HA 0.695 5.355 4.660 -0.000 0.000 0.331 35 W C -0.445 176.197 176.519 0.204 0.000 1.049 35 W CA -0.632 56.819 57.345 0.176 0.000 1.230 35 W CB 2.184 31.734 29.460 0.149 0.000 1.408 35 W HN 0.206 nan 8.180 nan 0.000 0.492 36 L N 2.086 123.623 121.223 0.523 0.000 2.354 36 L HA 0.547 4.887 4.340 -0.000 0.000 0.264 36 L C -0.378 176.742 176.870 0.417 0.000 1.008 36 L CA -1.135 53.967 54.840 0.436 0.000 0.819 36 L CB 2.213 44.547 42.059 0.458 0.000 1.339 36 L HN 0.356 nan 8.230 nan 0.000 0.420 37 Q N 2.237 122.175 119.800 0.230 0.000 2.340 37 Q HA 0.403 4.743 4.340 -0.000 0.000 0.268 37 Q C -1.519 174.426 176.000 -0.092 0.000 1.031 37 Q CA -0.631 55.121 55.803 -0.086 0.000 0.804 37 Q CB 2.372 30.996 28.738 -0.190 0.000 1.286 37 Q HN 0.596 nan 8.270 nan 0.000 0.448 38 Q N 3.737 123.393 119.800 -0.240 0.000 2.347 38 Q HA 0.330 4.670 4.340 -0.000 0.000 0.265 38 Q C -1.316 174.533 176.000 -0.251 0.000 1.024 38 Q CA -0.469 55.105 55.803 -0.382 0.000 0.731 38 Q CB 1.229 29.582 28.738 -0.641 0.000 1.245 38 Q HN 0.475 nan 8.270 nan 0.000 0.472 39 K N 3.533 123.821 120.400 -0.187 0.000 2.219 39 K HA 0.293 4.613 4.320 -0.000 0.000 0.258 39 K C -2.379 174.173 176.600 -0.081 0.000 1.008 39 K CA -1.678 54.550 56.287 -0.098 0.000 0.928 39 K CB 0.297 32.766 32.500 -0.051 0.000 0.983 39 K HN 0.421 nan 8.250 nan 0.000 0.484 40 P HA -0.097 nan 4.420 nan 0.000 0.261 40 P C 0.602 177.887 177.300 -0.026 0.000 1.183 40 P CA 1.040 64.131 63.100 -0.014 0.000 0.761 40 P CB 0.369 32.078 31.700 0.016 0.000 0.785 41 G N 1.772 110.553 108.800 -0.031 0.000 2.284 41 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 41 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 41 G C 0.482 175.352 174.900 -0.051 0.000 0.997 41 G CA 0.574 45.657 45.100 -0.029 0.000 0.621 41 G HN 0.528 nan 8.290 nan 0.000 0.534 42 K N 0.511 120.864 120.400 -0.078 0.000 2.209 42 K HA 0.782 5.102 4.320 -0.000 0.000 0.238 42 K C 0.972 177.478 176.600 -0.157 0.000 1.028 42 K CA 0.178 56.412 56.287 -0.089 0.000 0.935 42 K CB 1.112 33.567 32.500 -0.074 0.000 1.162 42 K HN 0.193 nan 8.250 nan 0.000 0.485 43 S N -0.655 114.971 115.700 -0.123 0.000 2.552 43 S HA 0.470 4.940 4.470 -0.000 0.000 0.271 43 S C -0.633 173.827 174.600 -0.234 0.000 1.168 43 S CA -0.576 57.544 58.200 -0.133 0.000 1.026 43 S CB 0.066 63.278 63.200 0.020 0.000 1.120 43 S HN 0.255 nan 8.310 nan 0.000 0.514 44 F N 1.446 121.385 119.950 -0.018 0.000 2.385 44 F HA 0.529 5.056 4.527 -0.000 0.000 0.336 44 F C 0.549 176.349 175.800 0.000 0.000 1.100 44 F CA -0.445 57.550 58.000 -0.008 0.000 1.116 44 F CB 1.180 40.171 39.000 -0.014 0.000 1.166 44 F HN 0.216 nan 8.300 nan 0.000 0.511 45 M N 2.317 122.018 119.600 0.169 0.000 2.321 45 M HA 0.348 4.828 4.480 -0.000 0.000 0.315 45 M C 0.062 176.436 176.300 0.124 0.000 1.052 45 M CA -0.656 54.707 55.300 0.105 0.000 0.936 45 M CB 1.607 34.227 32.600 0.034 0.000 1.639 45 M HN 0.684 nan 8.290 nan 0.000 0.433 46 G N 2.548 111.415 108.800 0.110 0.000 2.442 46 G HA2 0.506 4.466 3.960 -0.000 0.000 0.249 46 G HA3 0.506 4.466 3.960 -0.000 0.000 0.249 46 G C 0.437 175.392 174.900 0.092 0.000 1.263 46 G CA -0.347 44.829 45.100 0.126 0.000 0.846 46 G HN 0.791 nan 8.290 nan 0.000 0.555 47 L N 1.587 122.883 121.223 0.122 0.000 2.519 47 L HA 0.393 4.733 4.340 -0.000 0.000 0.194 47 L C 0.350 177.303 176.870 0.139 0.000 1.072 47 L CA 0.192 55.051 54.840 0.031 0.000 0.845 47 L CB 0.085 42.111 42.059 -0.055 0.000 1.138 47 L HN 0.292 nan 8.230 nan 0.000 0.487 48 I N -0.135 120.588 120.570 0.254 0.000 2.608 48 I HA 0.288 4.458 4.170 -0.000 0.000 0.295 48 I C -1.153 175.166 176.117 0.338 0.000 1.049 48 I CA -0.611 60.847 61.300 0.262 0.000 1.063 48 I CB 1.919 40.129 38.000 0.349 0.000 1.248 48 I HN 0.033 nan 8.210 nan 0.000 0.424 49 Y N 3.685 124.102 120.300 0.196 0.000 2.499 49 Y HA 0.508 5.058 4.550 -0.000 0.000 0.347 49 Y C -0.128 175.946 175.900 0.290 0.000 0.987 49 Y CA -1.746 56.492 58.100 0.231 0.000 1.044 49 Y CB 0.619 39.184 38.460 0.175 0.000 1.245 49 Y HN 0.537 nan 8.280 nan 0.000 0.461 50 Y N 2.916 123.364 120.300 0.247 0.000 3.168 50 Y HA -0.142 4.408 4.550 -0.000 0.000 0.207 50 Y C 1.222 177.090 175.900 -0.054 0.000 1.280 50 Y CA 1.907 60.040 58.100 0.055 0.000 1.235 50 Y CB -1.012 37.523 38.460 0.126 0.000 1.370 50 Y HN 1.668 nan 8.280 nan 0.000 0.537 51 G N -0.507 108.201 108.800 -0.153 0.000 3.548 51 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.224 51 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.224 51 G C 1.118 176.019 174.900 0.002 0.000 1.351 51 G CA 1.367 46.388 45.100 -0.132 0.000 0.905 51 G HN 1.580 nan 8.290 nan 0.000 0.561 52 T N -1.726 112.783 114.554 -0.074 0.000 2.975 52 T HA 0.337 4.687 4.350 -0.000 0.000 0.257 52 T C 0.525 175.172 174.700 -0.089 0.000 1.003 52 T CA 0.745 62.817 62.100 -0.047 0.000 0.932 52 T CB 0.162 69.002 68.868 -0.046 0.000 1.087 52 T HN 0.532 nan 8.240 nan 0.000 0.512 53 N N 1.667 120.234 118.700 -0.222 0.000 2.419 53 N HA 0.531 5.271 4.740 -0.000 0.000 0.264 53 N C -1.268 174.041 175.510 -0.335 0.000 1.031 53 N CA -0.672 52.136 53.050 -0.403 0.000 0.951 53 N CB 0.978 38.915 38.487 -0.916 0.000 1.101 53 N HN 0.078 nan 8.380 nan 0.000 0.488 54 L N 2.310 123.478 121.223 -0.093 0.000 2.416 54 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 54 L C 0.097 177.085 176.870 0.197 0.000 1.161 54 L CA -0.100 54.773 54.840 0.056 0.000 0.845 54 L CB 0.625 42.732 42.059 0.081 0.000 1.119 54 L HN 0.298 nan 8.230 nan 0.000 0.464 55 V N 2.393 122.464 119.914 0.261 0.000 2.843 55 V HA -0.004 4.116 4.120 -0.000 0.000 0.305 55 V C 0.095 176.292 176.094 0.171 0.000 1.065 55 V CA -0.654 61.817 62.300 0.285 0.000 1.116 55 V CB 0.581 32.519 31.823 0.192 0.000 0.968 55 V HN 0.642 nan 8.190 nan 0.000 0.487 56 D N 2.959 123.444 120.400 0.141 0.000 2.493 56 D HA 0.361 5.001 4.640 -0.000 0.000 0.240 56 D C 1.143 177.488 176.300 0.075 0.000 1.142 56 D CA 1.575 55.633 54.000 0.097 0.000 0.872 56 D CB 0.859 41.702 40.800 0.070 0.000 1.173 56 D HN 0.937 nan 8.370 nan 0.000 0.467 57 G N 0.997 109.840 108.800 0.071 0.000 2.268 57 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.240 57 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.240 57 G C 0.406 175.350 174.900 0.074 0.000 1.010 57 G CA 0.113 45.252 45.100 0.064 0.000 0.618 57 G HN 0.545 nan 8.290 nan 0.000 0.516 58 V N 3.468 123.428 119.914 0.077 0.000 2.585 58 V HA 0.389 4.509 4.120 -0.000 0.000 0.296 58 V C -1.049 175.136 176.094 0.151 0.000 1.035 58 V CA -0.720 61.629 62.300 0.083 0.000 1.084 58 V CB 0.934 32.776 31.823 0.032 0.000 0.953 58 V HN 0.263 nan 8.190 nan 0.000 0.483 59 P HA 0.142 nan 4.420 nan 0.000 0.272 59 P C 0.625 178.064 177.300 0.230 0.000 1.223 59 P CA -0.242 62.989 63.100 0.219 0.000 0.784 59 P CB 0.483 32.320 31.700 0.230 0.000 0.923 60 S N 1.497 117.270 115.700 0.122 0.000 2.603 60 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 60 S C 1.410 176.033 174.600 0.039 0.000 0.972 60 S CA 0.093 58.345 58.200 0.086 0.000 0.935 60 S CB -0.719 62.510 63.200 0.049 0.000 0.769 60 S HN 0.554 nan 8.310 nan 0.000 0.536 61 R N 0.151 120.646 120.500 -0.009 0.000 2.235 61 R HA 0.134 4.474 4.340 -0.000 0.000 0.213 61 R C -0.318 175.822 176.300 -0.267 0.000 1.059 61 R CA 0.317 56.323 56.100 -0.157 0.000 0.997 61 R CB -0.556 29.598 30.300 -0.243 0.000 0.884 61 R HN 0.380 nan 8.270 nan 0.000 0.462 62 F N 1.982 121.908 119.950 -0.040 0.000 2.384 62 F HA 0.276 4.803 4.527 -0.000 0.000 0.338 62 F C 0.517 176.275 175.800 -0.071 0.000 1.103 62 F CA -0.151 57.810 58.000 -0.065 0.000 1.157 62 F CB 1.564 40.552 39.000 -0.020 0.000 1.167 62 F HN 0.090 nan 8.300 nan 0.000 0.529 63 S N 1.205 116.938 115.700 0.055 0.000 2.533 63 S HA 0.809 5.279 4.470 -0.000 0.000 0.271 63 S C -0.769 173.787 174.600 -0.073 0.000 1.143 63 S CA -0.857 57.342 58.200 -0.003 0.000 0.891 63 S CB 1.425 64.608 63.200 -0.028 0.000 1.105 63 S HN 0.945 nan 8.310 nan 0.000 0.468 64 G N 0.746 109.520 108.800 -0.043 0.000 2.417 64 G HA2 0.761 4.721 3.960 -0.000 0.000 0.334 64 G HA3 0.761 4.721 3.960 -0.000 0.000 0.334 64 G C -0.508 174.402 174.900 0.018 0.000 1.150 64 G CA -0.444 44.634 45.100 -0.037 0.000 0.923 64 G HN 1.693 nan 8.290 nan 0.000 0.485 65 S N -0.921 114.823 115.700 0.073 0.000 2.596 65 S HA 0.943 5.413 4.470 -0.000 0.000 0.270 65 S C -0.237 174.465 174.600 0.171 0.000 1.155 65 S CA -0.031 58.215 58.200 0.077 0.000 0.827 65 S CB 1.729 64.934 63.200 0.009 0.000 1.130 65 S HN 2.576 nan 8.310 nan 0.000 0.467 66 G N 0.167 109.010 108.800 0.073 0.000 2.362 66 G HA2 0.467 4.427 3.960 -0.000 0.000 0.656 66 G HA3 0.467 4.427 3.960 -0.000 0.000 0.656 66 G C -0.693 174.081 174.900 -0.211 0.000 1.376 66 G CA -0.096 44.930 45.100 -0.123 0.000 0.971 66 G HN 2.177 nan 8.290 nan 0.000 0.636 67 S N -0.721 114.693 115.700 -0.477 0.000 2.651 67 S HA 0.995 5.465 4.470 -0.000 0.000 0.279 67 S C 1.188 175.524 174.600 -0.439 0.000 1.148 67 S CA 0.602 58.614 58.200 -0.313 0.000 0.837 67 S CB 1.490 64.611 63.200 -0.131 0.000 1.138 67 S HN 2.970 nan 8.310 nan 0.000 0.478 68 G N 1.612 110.315 108.800 -0.162 0.000 2.620 68 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.315 68 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.315 68 G C 0.882 175.729 174.900 -0.089 0.000 1.179 68 G CA 1.047 46.088 45.100 -0.099 0.000 0.971 68 G HN 2.073 nan 8.290 nan 0.000 0.544 69 A N -0.194 122.539 122.820 -0.145 0.000 2.390 69 A HA 0.522 4.842 4.320 -0.000 0.000 0.232 69 A C 0.379 177.900 177.584 -0.106 0.000 1.233 69 A CA 1.028 53.014 52.037 -0.085 0.000 0.907 69 A CB 0.343 19.282 19.000 -0.101 0.000 0.967 69 A HN 0.515 nan 8.150 nan 0.000 0.512 70 D N -0.698 119.496 120.400 -0.344 0.000 2.696 70 D HA 0.539 5.179 4.640 -0.000 0.000 0.251 70 D C -1.685 174.313 176.300 -0.504 0.000 1.188 70 D CA 0.104 53.979 54.000 -0.209 0.000 0.876 70 D CB 1.494 42.250 40.800 -0.073 0.000 1.334 70 D HN 0.225 nan 8.370 nan 0.000 0.540 71 Y N -0.163 120.207 120.300 0.118 0.000 2.609 71 Y HA 0.487 5.037 4.550 -0.000 0.000 0.342 71 Y C 0.089 176.155 175.900 0.277 0.000 1.058 71 Y CA -0.701 57.507 58.100 0.180 0.000 1.055 71 Y CB 2.240 40.831 38.460 0.217 0.000 1.292 71 Y HN 0.113 nan 8.280 nan 0.000 0.476 72 S N 1.292 117.210 115.700 0.364 0.000 2.564 72 S HA 0.651 5.121 4.470 -0.000 0.000 0.274 72 S C -2.076 172.332 174.600 -0.320 0.000 1.124 72 S CA -0.657 57.580 58.200 0.063 0.000 0.869 72 S CB 2.240 65.428 63.200 -0.018 0.000 1.105 72 S HN 0.497 nan 8.310 nan 0.000 0.472 73 L N 2.260 123.018 121.223 -0.774 0.000 2.343 73 L HA 0.655 4.995 4.340 -0.000 0.000 0.278 73 L C -0.770 175.803 176.870 -0.495 0.000 0.996 73 L CA 0.279 54.564 54.840 -0.925 0.000 0.831 73 L CB 1.420 42.513 42.059 -1.611 0.000 1.232 73 L HN 0.679 nan 8.230 nan 0.000 0.413 74 T N 6.369 120.732 114.554 -0.319 0.000 2.794 74 T HA 0.608 4.958 4.350 -0.000 0.000 0.280 74 T C -0.128 174.420 174.700 -0.253 0.000 0.987 74 T CA -0.100 61.852 62.100 -0.246 0.000 0.993 74 T CB 0.934 69.697 68.868 -0.175 0.000 0.939 74 T HN 0.420 nan 8.240 nan 0.000 0.449 75 I N 2.609 122.991 120.570 -0.314 0.000 2.405 75 I HA 0.268 4.438 4.170 -0.000 0.000 0.280 75 I C 0.166 176.077 176.117 -0.344 0.000 1.027 75 I CA -0.583 60.450 61.300 -0.446 0.000 1.161 75 I CB 1.294 38.969 38.000 -0.542 0.000 1.300 75 I HN 0.481 nan 8.210 nan 0.000 0.463 76 S N 3.677 119.197 115.700 -0.300 0.000 2.489 76 S HA 0.225 4.695 4.470 -0.000 0.000 0.277 76 S C 0.375 174.855 174.600 -0.200 0.000 1.230 76 S CA -0.175 57.901 58.200 -0.206 0.000 1.053 76 S CB 1.043 64.153 63.200 -0.150 0.000 0.955 76 S HN 0.737 nan 8.310 nan 0.000 0.488 77 S N 2.964 118.571 115.700 -0.155 0.000 3.590 77 S HA -0.147 4.323 4.470 -0.000 0.000 0.527 77 S C 0.012 174.520 174.600 -0.154 0.000 0.745 77 S CA -0.316 57.810 58.200 -0.123 0.000 1.392 77 S CB -1.368 61.776 63.200 -0.093 0.000 0.906 77 S HN 0.657 nan 8.310 nan 0.000 0.760 78 L N 3.082 124.207 121.223 -0.164 0.000 2.525 78 L HA 0.188 4.528 4.340 -0.000 0.000 0.278 78 L C 0.800 177.614 176.870 -0.094 0.000 1.218 78 L CA 0.209 54.928 54.840 -0.202 0.000 0.878 78 L CB 0.333 42.227 42.059 -0.274 0.000 1.127 78 L HN 0.617 nan 8.230 nan 0.000 0.492 79 D N 0.908 121.261 120.400 -0.079 0.000 2.326 79 D HA 0.123 4.763 4.640 -0.000 0.000 0.251 79 D C 0.931 177.315 176.300 0.139 0.000 1.023 79 D CA -0.323 53.694 54.000 0.029 0.000 0.966 79 D CB 1.908 42.723 40.800 0.024 0.000 1.156 79 D HN 0.404 nan 8.370 nan 0.000 0.494 80 S N 0.635 116.447 115.700 0.187 0.000 2.389 80 S HA -0.228 4.242 4.470 -0.000 0.000 0.231 80 S C 1.439 176.208 174.600 0.281 0.000 1.052 80 S CA 1.522 59.874 58.200 0.254 0.000 1.053 80 S CB -0.319 62.959 63.200 0.130 0.000 0.886 80 S HN 0.519 nan 8.310 nan 0.000 0.456 81 E N 0.660 120.968 120.200 0.180 0.000 2.204 81 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 81 E C 1.396 178.110 176.600 0.189 0.000 0.989 81 E CA 0.873 57.372 56.400 0.164 0.000 0.824 81 E CB -0.457 29.323 29.700 0.133 0.000 0.756 81 E HN 0.611 nan 8.360 nan 0.000 0.477 82 D N -0.117 120.376 120.400 0.156 0.000 2.371 82 D HA -0.056 4.584 4.640 -0.000 0.000 0.221 82 D C -0.043 176.306 176.300 0.081 0.000 0.986 82 D CA 0.237 54.321 54.000 0.140 0.000 0.899 82 D CB -0.296 40.479 40.800 -0.040 0.000 0.902 82 D HN 0.099 nan 8.370 nan 0.000 0.530 83 F N 1.119 121.164 119.950 0.158 0.000 2.600 83 F HA 0.370 4.897 4.527 -0.000 0.000 0.345 83 F C 0.902 176.765 175.800 0.106 0.000 1.271 83 F CA -0.317 57.768 58.000 0.143 0.000 1.138 83 F CB 0.117 39.171 39.000 0.089 0.000 1.449 83 F HN -0.183 nan 8.300 nan 0.000 0.645 84 A N 1.771 124.718 122.820 0.211 0.000 2.534 84 A HA 0.555 4.874 4.320 -0.000 0.000 0.300 84 A C -1.138 176.416 177.584 -0.049 0.000 1.223 84 A CA -0.987 51.055 52.037 0.008 0.000 0.666 84 A CB 0.988 19.884 19.000 -0.174 0.000 1.316 84 A HN 0.267 nan 8.150 nan 0.000 0.468 85 D N -0.351 119.947 120.400 -0.169 0.000 2.283 85 D HA 0.575 5.215 4.640 -0.000 0.000 0.248 85 D C -1.513 174.575 176.300 -0.353 0.000 1.072 85 D CA 0.913 54.829 54.000 -0.139 0.000 0.929 85 D CB 1.000 41.784 40.800 -0.027 0.000 1.182 85 D HN 0.348 nan 8.370 nan 0.000 0.433 86 Y N 0.288 120.522 120.300 -0.110 0.000 2.457 86 Y HA 0.370 4.920 4.550 -0.000 0.000 0.343 86 Y C -0.798 175.049 175.900 -0.088 0.000 0.994 86 Y CA -0.896 57.246 58.100 0.070 0.000 1.031 86 Y CB 1.588 40.141 38.460 0.155 0.000 1.246 86 Y HN 0.229 nan 8.280 nan 0.000 0.449 87 Y N 1.078 121.671 120.300 0.489 0.000 2.457 87 Y HA 0.536 5.086 4.550 -0.000 0.000 0.343 87 Y C -0.172 175.867 175.900 0.231 0.000 0.994 87 Y CA -1.452 56.863 58.100 0.359 0.000 1.031 87 Y CB 1.510 40.159 38.460 0.315 0.000 1.246 87 Y HN 0.772 nan 8.280 nan 0.000 0.449 88 c N 1.379 120.005 118.600 0.044 0.000 2.466 88 c HA 0.863 5.433 4.570 -0.000 0.000 0.379 88 c C -0.037 173.928 174.090 -0.210 0.000 1.251 88 c CA -1.003 54.986 56.329 -0.567 0.000 2.263 88 c CB 0.721 42.577 42.510 -1.091 0.000 2.511 88 c HN 0.725 nan 8.230 nan 0.000 0.573 89 V N 3.962 123.669 119.914 -0.345 0.000 2.709 89 V HA 0.642 4.762 4.120 -0.000 0.000 0.308 89 V C -0.742 175.087 176.094 -0.441 0.000 1.062 89 V CA -0.067 61.973 62.300 -0.433 0.000 0.901 89 V CB 2.091 33.614 31.823 -0.501 0.000 1.003 89 V HN 1.160 nan 8.190 nan 0.000 0.425 90 Q N 5.411 124.933 119.800 -0.463 0.000 2.245 90 Q HA 0.552 4.892 4.340 -0.000 0.000 0.256 90 Q C -0.917 174.763 176.000 -0.534 0.000 0.942 90 Q CA -0.280 55.233 55.803 -0.483 0.000 0.896 90 Q CB 1.377 29.890 28.738 -0.374 0.000 1.272 90 Q HN 0.890 nan 8.270 nan 0.000 0.442 91 Y N -0.105 119.796 120.300 -0.665 0.000 2.696 91 Y HA 0.738 5.288 4.550 -0.000 0.000 0.255 91 Y C 0.773 176.407 175.900 -0.444 0.000 1.103 91 Y CA -0.504 56.982 58.100 -1.023 0.000 1.126 91 Y CB -0.118 37.438 38.460 -1.506 0.000 1.197 91 Y HN 0.692 nan 8.280 nan 0.000 0.574 92 A N 0.180 122.800 122.820 -0.334 0.000 1.970 92 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 92 A C 0.947 178.504 177.584 -0.044 0.000 1.170 92 A CA 0.993 52.928 52.037 -0.170 0.000 0.645 92 A CB 0.033 18.928 19.000 -0.175 0.000 0.816 92 A HN 0.581 nan 8.150 nan 0.000 0.447 93 Q N -1.233 118.555 119.800 -0.020 0.000 2.456 93 Q HA 0.567 4.907 4.340 -0.000 0.000 0.283 93 Q C -1.899 174.198 176.000 0.161 0.000 1.084 93 Q CA -1.044 54.793 55.803 0.057 0.000 0.801 93 Q CB 1.863 30.611 28.738 0.017 0.000 1.434 93 Q HN 0.211 nan 8.270 nan 0.000 0.419 94 L N 2.565 123.875 121.223 0.144 0.000 2.334 94 L HA 0.432 4.772 4.340 -0.000 0.000 0.277 94 L C -1.960 174.947 176.870 0.061 0.000 1.075 94 L CA -1.493 53.419 54.840 0.119 0.000 0.804 94 L CB -0.131 41.950 42.059 0.036 0.000 1.174 94 L HN 0.449 nan 8.230 nan 0.000 0.438 95 P HA 0.129 nan 4.420 nan 0.000 0.275 95 P C -0.943 176.448 177.300 0.152 0.000 1.227 95 P CA -0.454 62.682 63.100 0.059 0.000 0.781 95 P CB 0.280 31.999 31.700 0.031 0.000 0.906 96 Y N 1.242 121.498 120.300 -0.073 0.000 2.712 96 Y HA 0.160 4.710 4.550 -0.000 0.000 0.333 96 Y C 1.550 177.327 175.900 -0.205 0.000 1.225 96 Y CA 0.035 58.041 58.100 -0.155 0.000 1.499 96 Y CB -0.400 37.942 38.460 -0.196 0.000 1.288 96 Y HN 0.365 nan 8.280 nan 0.000 0.575 97 T N 0.715 115.171 114.554 -0.163 0.000 2.906 97 T HA 0.786 5.136 4.350 -0.000 0.000 0.295 97 T C -0.927 173.571 174.700 -0.336 0.000 1.061 97 T CA -0.906 61.109 62.100 -0.140 0.000 1.000 97 T CB 1.531 70.377 68.868 -0.037 0.000 1.103 97 T HN 0.184 nan 8.240 nan 0.000 0.486 98 F N 0.067 120.014 119.950 -0.006 0.000 2.523 98 F HA 0.723 5.250 4.527 -0.000 0.000 0.329 98 F C 1.185 177.008 175.800 0.039 0.000 1.061 98 F CA -0.667 57.331 58.000 -0.003 0.000 0.967 98 F CB 1.657 40.647 39.000 -0.017 0.000 1.218 98 F HN 0.992 nan 8.300 nan 0.000 0.480 99 G N -0.186 108.780 108.800 0.277 0.000 2.562 99 G HA2 0.396 4.356 3.960 -0.000 0.000 0.275 99 G HA3 0.396 4.356 3.960 -0.000 0.000 0.275 99 G C 0.914 176.003 174.900 0.314 0.000 1.196 99 G CA -0.286 44.949 45.100 0.225 0.000 0.908 99 G HN 0.920 nan 8.290 nan 0.000 0.524 100 G N -1.283 107.653 108.800 0.225 0.000 2.534 100 G HA2 0.447 4.407 3.960 -0.000 0.000 0.217 100 G HA3 0.447 4.407 3.960 -0.000 0.000 0.217 100 G C 1.001 176.037 174.900 0.226 0.000 1.128 100 G CA 1.013 46.243 45.100 0.217 0.000 0.784 100 G HN 1.994 nan 8.290 nan 0.000 0.542 101 G N -2.135 106.735 108.800 0.116 0.000 2.675 101 G HA2 0.207 4.167 3.960 -0.000 0.000 0.686 101 G HA3 0.207 4.167 3.960 -0.000 0.000 0.686 101 G C -0.646 174.165 174.900 -0.149 0.000 1.215 101 G CA -0.375 44.526 45.100 -0.331 0.000 0.777 101 G HN 0.652 nan 8.290 nan 0.000 0.638 102 T N 1.703 116.157 114.554 -0.166 0.000 2.881 102 T HA 0.546 4.896 4.350 -0.000 0.000 0.291 102 T C 0.025 174.758 174.700 0.055 0.000 0.990 102 T CA -0.623 61.481 62.100 0.006 0.000 0.976 102 T CB 1.722 70.642 68.868 0.086 0.000 0.970 102 T HN 0.708 nan 8.240 nan 0.000 0.438 103 K N 3.239 123.678 120.400 0.065 0.000 2.183 103 K HA 0.549 4.869 4.320 -0.000 0.000 0.274 103 K C -1.080 175.621 176.600 0.169 0.000 1.009 103 K CA -0.792 55.565 56.287 0.117 0.000 0.888 103 K CB 0.582 33.137 32.500 0.092 0.000 1.078 103 K HN 0.250 nan 8.250 nan 0.000 0.459 104 L N 3.835 125.202 121.223 0.240 0.000 2.282 104 L HA 0.383 4.723 4.340 -0.000 0.000 0.288 104 L C -0.386 176.739 176.870 0.424 0.000 1.033 104 L CA 0.128 55.124 54.840 0.260 0.000 0.807 104 L CB 1.380 43.537 42.059 0.164 0.000 1.209 104 L HN 0.708 nan 8.230 nan 0.000 0.423 105 E N 2.681 123.143 120.200 0.436 0.000 2.343 105 E HA 0.519 4.869 4.350 -0.000 0.000 0.270 105 E C -0.960 175.865 176.600 0.375 0.000 0.895 105 E CA -0.849 55.797 56.400 0.409 0.000 0.767 105 E CB 2.537 32.451 29.700 0.358 0.000 1.248 105 E HN 0.365 nan 8.360 nan 0.000 0.440 106 I N 2.363 122.971 120.570 0.062 0.000 2.471 106 I HA 0.064 4.234 4.170 -0.000 0.000 0.286 106 I C 0.214 176.355 176.117 0.039 0.000 1.079 106 I CA -0.229 61.007 61.300 -0.107 0.000 1.398 106 I CB 0.274 38.026 38.000 -0.413 0.000 1.403 106 I HN 0.241 nan 8.210 nan 0.000 0.530 107 K N 8.193 128.632 120.400 0.066 0.000 2.249 107 K HA 0.486 4.806 4.320 -0.000 0.000 0.280 107 K C -0.458 176.041 176.600 -0.169 0.000 1.033 107 K CA -0.100 56.204 56.287 0.029 0.000 0.946 107 K CB 0.796 33.356 32.500 0.101 0.000 1.005 107 K HN 0.740 nan 8.250 nan 0.000 0.469 108 R N 1.742 122.013 120.500 -0.381 0.000 2.829 108 R HA 0.703 5.043 4.340 -0.000 0.000 0.267 108 R C -1.220 174.905 176.300 -0.290 0.000 1.051 108 R CA -0.999 54.888 56.100 -0.355 0.000 0.927 108 R CB 0.225 30.264 30.300 -0.436 0.000 1.292 108 R HN 0.492 nan 8.270 nan 0.000 0.445 109 A N 1.007 123.732 122.820 -0.158 0.000 2.498 109 A HA 0.226 4.546 4.320 -0.000 0.000 0.239 109 A C -0.644 176.968 177.584 0.047 0.000 1.068 109 A CA -0.070 51.949 52.037 -0.030 0.000 0.766 109 A CB -0.225 18.769 19.000 -0.009 0.000 1.003 109 A HN 0.586 nan 8.150 nan 0.000 0.497 110 D N 0.497 121.007 120.400 0.185 0.000 2.399 110 D HA 0.483 5.123 4.640 -0.000 0.000 0.241 110 D C 0.091 176.545 176.300 0.258 0.000 1.133 110 D CA 1.257 55.457 54.000 0.333 0.000 0.890 110 D CB 1.076 42.038 40.800 0.271 0.000 1.201 110 D HN 0.760 nan 8.370 nan 0.000 0.432 111 A N 0.842 123.864 122.820 0.337 0.000 2.427 111 A HA 0.678 4.998 4.320 -0.000 0.000 0.298 111 A C -0.433 177.292 177.584 0.235 0.000 1.036 111 A CA -0.726 51.455 52.037 0.240 0.000 0.701 111 A CB 1.370 20.489 19.000 0.198 0.000 1.250 111 A HN 0.560 nan 8.150 nan 0.000 0.412 112 A N 3.660 126.560 122.820 0.132 0.000 2.386 112 A HA 0.704 5.024 4.320 -0.000 0.000 0.248 112 A C -2.186 175.398 177.584 0.001 0.000 1.082 112 A CA -1.123 50.921 52.037 0.012 0.000 0.789 112 A CB -0.384 18.632 19.000 0.027 0.000 1.025 112 A HN 0.603 nan 8.150 nan 0.000 0.490 113 P HA 0.213 nan 4.420 nan 0.000 0.274 113 P C -0.549 176.767 177.300 0.028 0.000 1.231 113 P CA -0.027 63.081 63.100 0.012 0.000 0.790 113 P CB 0.633 32.215 31.700 -0.197 0.000 0.951 114 T N 1.850 116.457 114.554 0.089 0.000 2.891 114 T HA 0.252 4.602 4.350 -0.000 0.000 0.315 114 T C 0.338 175.085 174.700 0.078 0.000 1.054 114 T CA -0.322 61.820 62.100 0.069 0.000 0.958 114 T CB -0.279 68.637 68.868 0.080 0.000 1.008 114 T HN 0.081 nan 8.240 nan 0.000 0.521 115 V N 3.296 123.228 119.914 0.030 0.000 2.686 115 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 115 V C 0.429 176.531 176.094 0.014 0.000 1.055 115 V CA -0.366 61.944 62.300 0.017 0.000 1.050 115 V CB 1.314 33.109 31.823 -0.047 0.000 0.984 115 V HN 0.857 nan 8.190 nan 0.000 0.482 116 S N 4.778 120.497 115.700 0.032 0.000 2.737 116 S HA 0.493 4.963 4.470 -0.000 0.000 0.269 116 S C -0.626 173.793 174.600 -0.302 0.000 1.150 116 S CA -0.333 57.803 58.200 -0.107 0.000 1.077 116 S CB 1.258 64.551 63.200 0.156 0.000 1.075 116 S HN 0.668 nan 8.310 nan 0.000 0.476 117 I N 3.529 123.821 120.570 -0.464 0.000 2.385 117 I HA 0.623 4.793 4.170 -0.000 0.000 0.294 117 I C -1.698 174.009 176.117 -0.683 0.000 0.988 117 I CA -0.739 60.374 61.300 -0.312 0.000 1.265 117 I CB 0.472 38.469 38.000 -0.005 0.000 1.388 117 I HN 0.501 nan 8.210 nan 0.000 0.480 118 F N 7.933 127.887 119.950 0.007 0.000 2.562 118 F HA 0.505 5.032 4.527 -0.000 0.000 0.319 118 F C -2.215 173.453 175.800 -0.219 0.000 1.154 118 F CA -2.004 55.939 58.000 -0.096 0.000 0.931 118 F CB 1.377 40.401 39.000 0.040 0.000 1.198 118 F HN 0.302 nan 8.300 nan 0.000 0.444 119 P HA 0.260 nan 4.420 nan 0.000 0.276 119 P C -2.668 174.538 177.300 -0.156 0.000 1.261 119 P CA -1.590 61.316 63.100 -0.323 0.000 0.800 119 P CB 0.150 31.550 31.700 -0.500 0.000 1.066 120 P HA 0.049 nan 4.420 nan 0.000 0.271 120 P C 0.144 177.348 177.300 -0.159 0.000 1.216 120 P CA 0.109 63.067 63.100 -0.236 0.000 0.776 120 P CB 0.319 31.753 31.700 -0.443 0.000 0.881 121 S N 1.094 116.726 115.700 -0.113 0.000 2.634 121 S HA 0.090 4.560 4.470 -0.000 0.000 0.261 121 S C 1.532 176.088 174.600 -0.073 0.000 1.271 121 S CA 0.062 58.217 58.200 -0.074 0.000 0.985 121 S CB -0.033 63.131 63.200 -0.060 0.000 0.968 121 S HN 0.554 nan 8.310 nan 0.000 0.568 122 S N -0.237 115.436 115.700 -0.045 0.000 2.453 122 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 122 S C 1.207 175.786 174.600 -0.036 0.000 1.005 122 S CA 0.765 58.946 58.200 -0.033 0.000 0.949 122 S CB -0.636 62.554 63.200 -0.016 0.000 0.774 122 S HN 0.751 nan 8.310 nan 0.000 0.510 123 E N 1.527 121.702 120.200 -0.041 0.000 2.112 123 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 123 E C 2.188 178.760 176.600 -0.046 0.000 0.979 123 E CA 1.092 57.469 56.400 -0.038 0.000 0.814 123 E CB -0.272 29.406 29.700 -0.036 0.000 0.762 123 E HN 0.766 nan 8.360 nan 0.000 0.460 124 Q N 0.372 120.134 119.800 -0.064 0.000 2.049 124 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 124 Q C 1.986 177.936 176.000 -0.082 0.000 0.971 124 Q CA 0.894 56.650 55.803 -0.078 0.000 0.833 124 Q CB 0.013 28.689 28.738 -0.104 0.000 0.896 124 Q HN 0.270 nan 8.270 nan 0.000 0.434 125 L N 0.740 121.906 121.223 -0.095 0.000 2.201 125 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 125 L C 2.580 179.427 176.870 -0.038 0.000 1.105 125 L CA 1.467 56.258 54.840 -0.082 0.000 0.775 125 L CB -0.656 41.351 42.059 -0.086 0.000 0.913 125 L HN 0.468 nan 8.230 nan 0.000 0.440 126 T N -3.042 111.493 114.554 -0.032 0.000 2.668 126 T HA -0.098 4.252 4.350 -0.000 0.000 0.258 126 T C 1.174 175.864 174.700 -0.017 0.000 1.051 126 T CA 0.891 62.981 62.100 -0.018 0.000 1.155 126 T CB -0.509 68.350 68.868 -0.016 0.000 0.864 126 T HN 0.336 nan 8.240 nan 0.000 0.413 127 S N 1.084 116.770 115.700 -0.022 0.000 2.468 127 S HA 0.741 5.211 4.470 -0.000 0.000 0.190 127 S C 0.329 174.914 174.600 -0.025 0.000 1.445 127 S CA -0.269 57.919 58.200 -0.020 0.000 1.084 127 S CB 0.416 63.605 63.200 -0.018 0.000 1.175 127 S HN 1.129 nan 8.310 nan 0.000 0.484 128 G N 1.244 110.028 108.800 -0.025 0.000 2.439 128 G HA2 0.448 4.408 3.960 -0.000 0.000 0.186 128 G HA3 0.448 4.408 3.960 -0.000 0.000 0.186 128 G C 0.021 174.902 174.900 -0.032 0.000 1.260 128 G CA -0.077 45.005 45.100 -0.030 0.000 1.020 128 G HN 0.891 nan 8.290 nan 0.000 0.470 129 G N -0.408 108.365 108.800 -0.045 0.000 2.968 129 G HA2 0.815 4.775 3.960 -0.000 0.000 0.206 129 G HA3 0.815 4.775 3.960 -0.000 0.000 0.206 129 G C 0.227 175.070 174.900 -0.096 0.000 2.051 129 G CA 1.080 46.153 45.100 -0.046 0.000 0.773 129 G HN 2.243 nan 8.290 nan 0.000 0.741 130 A N -1.487 121.254 122.820 -0.131 0.000 2.573 130 A HA 0.643 4.963 4.320 -0.000 0.000 0.299 130 A C -1.100 176.349 177.584 -0.225 0.000 1.060 130 A CA -0.205 51.681 52.037 -0.253 0.000 0.736 130 A CB 0.983 19.741 19.000 -0.402 0.000 1.280 130 A HN 0.873 nan 8.150 nan 0.000 0.401 131 S N 0.449 116.000 115.700 -0.249 0.000 2.614 131 S HA 0.617 5.087 4.470 -0.000 0.000 0.288 131 S C -0.813 173.666 174.600 -0.201 0.000 1.137 131 S CA -0.513 57.566 58.200 -0.203 0.000 0.992 131 S CB 1.725 64.837 63.200 -0.147 0.000 1.026 131 S HN 0.999 nan 8.310 nan 0.000 0.486 132 V N 3.941 123.734 119.914 -0.201 0.000 2.328 132 V HA 0.436 4.556 4.120 -0.000 0.000 0.278 132 V C -0.105 175.976 176.094 -0.023 0.000 1.021 132 V CA -0.579 61.658 62.300 -0.105 0.000 0.838 132 V CB 1.228 33.001 31.823 -0.083 0.000 0.999 132 V HN 0.693 nan 8.190 nan 0.000 0.447 133 V N 3.611 123.564 119.914 0.066 0.000 2.716 133 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 133 V C -0.022 176.162 176.094 0.150 0.000 1.053 133 V CA -0.467 61.851 62.300 0.030 0.000 0.984 133 V CB 1.860 33.635 31.823 -0.079 0.000 1.021 133 V HN 0.940 nan 8.190 nan 0.000 0.467 134 c N 4.322 122.909 118.600 -0.022 0.000 2.446 134 c HA 0.649 5.219 4.570 -0.000 0.000 0.329 134 c C -0.940 173.034 174.090 -0.193 0.000 1.166 134 c CA -0.704 55.631 56.329 0.011 0.000 1.341 134 c CB 0.196 42.726 42.510 0.034 0.000 1.970 134 c HN 0.727 nan 8.230 nan 0.000 0.452 135 F N 6.276 126.346 119.950 0.200 0.000 2.325 135 F HA 0.546 5.072 4.527 -0.000 0.000 0.369 135 F C -0.086 175.789 175.800 0.125 0.000 1.095 135 F CA -0.571 57.529 58.000 0.167 0.000 1.082 135 F CB 0.924 40.058 39.000 0.224 0.000 1.289 135 F HN 0.255 nan 8.300 nan 0.000 0.462 136 L N 5.044 126.415 121.223 0.248 0.000 2.257 136 L HA 0.403 4.743 4.340 -0.000 0.000 0.290 136 L C -0.303 176.782 176.870 0.358 0.000 1.044 136 L CA -0.140 54.837 54.840 0.228 0.000 0.810 136 L CB 0.150 42.280 42.059 0.119 0.000 1.193 136 L HN 0.432 nan 8.230 nan 0.000 0.425 137 N N 2.374 121.258 118.700 0.306 0.000 2.292 137 N HA 0.362 5.102 4.740 -0.000 0.000 0.303 137 N C -0.414 175.226 175.510 0.217 0.000 1.140 137 N CA -0.949 52.245 53.050 0.240 0.000 0.788 137 N CB 1.461 40.041 38.487 0.155 0.000 1.361 137 N HN 0.485 nan 8.380 nan 0.000 0.489 138 N N -0.441 118.316 118.700 0.095 0.000 2.727 138 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 138 N C -1.223 174.368 175.510 0.136 0.000 1.040 138 N CA 0.498 53.578 53.050 0.051 0.000 0.712 138 N CB -1.476 37.042 38.487 0.053 0.000 0.912 138 N HN 0.477 nan 8.380 nan 0.000 0.545 139 F N -1.653 118.376 119.950 0.131 0.000 2.575 139 F HA 0.845 5.372 4.527 -0.000 0.000 0.330 139 F C -0.363 175.645 175.800 0.347 0.000 1.056 139 F CA -1.444 56.636 58.000 0.134 0.000 0.964 139 F CB 1.185 40.146 39.000 -0.064 0.000 1.258 139 F HN -0.002 nan 8.300 nan 0.000 0.484 140 Y N 2.032 122.630 120.300 0.496 0.000 2.482 140 Y HA 0.524 5.074 4.550 -0.000 0.000 0.334 140 Y C -2.927 173.268 175.900 0.492 0.000 1.091 140 Y CA -2.233 56.141 58.100 0.458 0.000 1.027 140 Y CB 2.420 41.039 38.460 0.266 0.000 1.306 140 Y HN 0.537 nan 8.280 nan 0.000 0.446 141 P HA 0.129 nan 4.420 nan 0.000 0.289 141 P C -0.235 176.961 177.300 -0.174 0.000 1.299 141 P CA -0.114 62.459 63.100 -0.878 0.000 0.766 141 P CB 0.957 32.243 31.700 -0.691 0.000 1.226 142 K N -0.810 119.299 120.400 -0.485 0.000 2.209 142 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 142 K C -0.223 176.398 176.600 0.035 0.000 1.048 142 K CA 1.177 57.168 56.287 -0.494 0.000 0.940 142 K CB -0.786 31.132 32.500 -0.970 0.000 0.729 142 K HN 0.202 nan 8.250 nan 0.000 0.451 143 D N 1.164 121.534 120.400 -0.050 0.000 2.383 143 D HA 0.324 4.964 4.640 -0.000 0.000 0.252 143 D C -0.709 175.618 176.300 0.045 0.000 1.166 143 D CA 0.375 54.355 54.000 -0.034 0.000 0.879 143 D CB 0.852 41.582 40.800 -0.116 0.000 1.164 143 D HN 0.314 nan 8.370 nan 0.000 0.462 144 I N 2.015 122.623 120.570 0.064 0.000 2.828 144 I HA 0.312 4.482 4.170 -0.000 0.000 0.295 144 I C -1.850 174.305 176.117 0.065 0.000 1.459 144 I CA -0.685 60.629 61.300 0.023 0.000 1.015 144 I CB 1.851 39.731 38.000 -0.201 0.000 1.345 144 I HN 0.152 nan 8.210 nan 0.000 0.449 145 N N 4.545 123.257 118.700 0.020 0.000 2.461 145 N HA 0.488 5.228 4.740 -0.000 0.000 0.284 145 N C -1.762 173.739 175.510 -0.014 0.000 1.049 145 N CA -0.320 52.755 53.050 0.042 0.000 0.889 145 N CB 2.491 40.996 38.487 0.029 0.000 1.365 145 N HN 0.360 nan 8.380 nan 0.000 0.499 146 V N 3.736 123.641 119.914 -0.015 0.000 2.407 146 V HA 0.423 4.543 4.120 -0.000 0.000 0.278 146 V C -0.421 175.597 176.094 -0.127 0.000 1.037 146 V CA -0.380 61.841 62.300 -0.131 0.000 0.900 146 V CB 0.765 32.472 31.823 -0.193 0.000 0.983 146 V HN 0.557 nan 8.190 nan 0.000 0.459 147 K N 6.276 126.569 120.400 -0.179 0.000 2.235 147 K HA 0.344 4.664 4.320 -0.000 0.000 0.266 147 K C -1.419 175.078 176.600 -0.170 0.000 0.980 147 K CA -0.605 55.625 56.287 -0.095 0.000 0.849 147 K CB 0.960 33.428 32.500 -0.054 0.000 1.098 147 K HN 0.759 nan 8.250 nan 0.000 0.445 148 W N 3.864 125.170 121.300 0.010 0.000 2.390 148 W HA 0.323 4.983 4.660 -0.000 0.000 0.312 148 W C -0.046 176.472 176.519 -0.001 0.000 1.123 148 W CA -0.584 56.772 57.345 0.017 0.000 1.202 148 W CB 1.301 30.778 29.460 0.029 0.000 1.251 148 W HN 0.255 nan 8.180 nan 0.000 0.511 149 K N 4.312 124.882 120.400 0.282 0.000 2.324 149 K HA 0.552 4.872 4.320 -0.000 0.000 0.253 149 K C -0.880 175.751 176.600 0.052 0.000 0.932 149 K CA -0.827 55.528 56.287 0.113 0.000 0.799 149 K CB 2.072 34.589 32.500 0.028 0.000 1.154 149 K HN 0.355 nan 8.250 nan 0.000 0.425 150 I N 3.144 123.662 120.570 -0.087 0.000 2.464 150 I HA 0.102 4.272 4.170 -0.000 0.000 0.277 150 I C -0.894 175.059 176.117 -0.274 0.000 1.040 150 I CA -0.483 60.620 61.300 -0.329 0.000 1.153 150 I CB 1.135 38.867 38.000 -0.446 0.000 1.274 150 I HN 0.708 nan 8.210 nan 0.000 0.469 151 D N 5.143 125.393 120.400 -0.250 0.000 2.699 151 D HA -0.178 4.462 4.640 -0.000 0.000 0.239 151 D C 1.013 177.261 176.300 -0.087 0.000 1.136 151 D CA 1.697 55.612 54.000 -0.143 0.000 0.668 151 D CB -0.896 39.853 40.800 -0.085 0.000 1.060 151 D HN 1.045 nan 8.370 nan 0.000 0.429 152 G N -1.907 106.847 108.800 -0.076 0.000 2.659 152 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.212 152 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.212 152 G C 0.590 175.471 174.900 -0.033 0.000 1.226 152 G CA 0.087 45.159 45.100 -0.046 0.000 0.739 152 G HN 0.665 nan 8.290 nan 0.000 0.528 153 S N 1.630 117.307 115.700 -0.038 0.000 2.562 153 S HA 0.436 4.906 4.470 -0.000 0.000 0.281 153 S C 0.313 174.910 174.600 -0.005 0.000 1.333 153 S CA 0.023 58.209 58.200 -0.022 0.000 1.052 153 S CB 1.616 64.800 63.200 -0.026 0.000 0.884 153 S HN 0.606 nan 8.310 nan 0.000 0.506 154 E N 1.200 121.407 120.200 0.012 0.000 2.383 154 E HA 0.236 4.586 4.350 -0.000 0.000 0.264 154 E C -0.034 176.593 176.600 0.045 0.000 1.050 154 E CA -0.266 56.158 56.400 0.040 0.000 0.896 154 E CB 0.590 30.312 29.700 0.037 0.000 0.982 154 E HN 0.436 nan 8.360 nan 0.000 0.424 155 R N 2.406 122.957 120.500 0.085 0.000 2.628 155 R HA 0.175 4.515 4.340 -0.000 0.000 0.288 155 R C -0.100 176.251 176.300 0.086 0.000 0.980 155 R CA -0.188 55.952 56.100 0.066 0.000 0.891 155 R CB 1.028 31.358 30.300 0.050 0.000 1.188 155 R HN 0.619 nan 8.270 nan 0.000 0.450 156 Q N 1.125 120.956 119.800 0.051 0.000 2.185 156 Q HA 0.230 4.570 4.340 -0.000 0.000 0.234 156 Q C -0.623 175.394 176.000 0.028 0.000 0.819 156 Q CA -0.260 55.576 55.803 0.055 0.000 0.961 156 Q CB 0.974 29.743 28.738 0.051 0.000 1.140 156 Q HN 0.463 nan 8.270 nan 0.000 0.492 157 N N 0.389 119.091 118.700 0.004 0.000 2.456 157 N HA 0.296 5.036 4.740 -0.000 0.000 0.288 157 N C 0.519 176.004 175.510 -0.041 0.000 1.059 157 N CA 0.577 53.621 53.050 -0.010 0.000 0.946 157 N CB 1.472 39.954 38.487 -0.008 0.000 1.150 157 N HN 0.279 nan 8.380 nan 0.000 0.479 158 G N -0.015 108.762 108.800 -0.037 0.000 2.160 158 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 158 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 158 G C -0.228 174.614 174.900 -0.096 0.000 1.008 158 G CA 0.204 45.268 45.100 -0.061 0.000 0.724 158 G HN 0.441 nan 8.290 nan 0.000 0.514 159 V N 0.670 120.539 119.914 -0.075 0.000 2.567 159 V HA 0.695 4.815 4.120 -0.000 0.000 0.289 159 V C 0.645 176.719 176.094 -0.035 0.000 1.049 159 V CA -0.420 61.830 62.300 -0.083 0.000 0.969 159 V CB 1.769 33.584 31.823 -0.013 0.000 0.995 159 V HN 0.298 nan 8.190 nan 0.000 0.471 160 L N 4.831 126.024 121.223 -0.050 0.000 2.457 160 L HA 0.512 4.852 4.340 -0.000 0.000 0.266 160 L C -0.606 176.208 176.870 -0.094 0.000 0.979 160 L CA -0.436 54.375 54.840 -0.049 0.000 0.857 160 L CB 1.547 43.573 42.059 -0.054 0.000 1.213 160 L HN 0.566 nan 8.230 nan 0.000 0.418 161 N N 1.333 119.945 118.700 -0.147 0.000 2.489 161 N HA 0.582 5.322 4.740 -0.000 0.000 0.284 161 N C -0.725 174.473 175.510 -0.519 0.000 1.158 161 N CA -0.395 52.410 53.050 -0.408 0.000 0.965 161 N CB 2.165 40.284 38.487 -0.613 0.000 1.195 161 N HN 0.387 nan 8.380 nan 0.000 0.506 162 S N 0.357 115.653 115.700 -0.674 0.000 2.566 162 S HA 0.518 4.988 4.470 -0.000 0.000 0.273 162 S C -1.871 172.501 174.600 -0.381 0.000 1.157 162 S CA -0.762 57.214 58.200 -0.374 0.000 0.938 162 S CB 0.481 63.620 63.200 -0.102 0.000 1.087 162 S HN 0.400 nan 8.310 nan 0.000 0.474 163 W N 3.671 125.039 121.300 0.112 0.000 2.573 163 W HA 0.359 5.019 4.660 -0.000 0.000 0.326 163 W C 0.503 177.095 176.519 0.122 0.000 1.049 163 W CA -0.778 56.648 57.345 0.135 0.000 1.220 163 W CB 1.624 31.163 29.460 0.131 0.000 1.373 163 W HN 0.750 nan 8.180 nan 0.000 0.507 164 T N -1.033 113.708 114.554 0.312 0.000 2.882 164 T HA 0.193 4.543 4.350 -0.000 0.000 0.287 164 T C 0.165 175.011 174.700 0.244 0.000 1.014 164 T CA -0.654 61.575 62.100 0.214 0.000 1.049 164 T CB 1.711 70.658 68.868 0.132 0.000 1.001 164 T HN 0.216 nan 8.240 nan 0.000 0.525 165 D N 0.545 121.044 120.400 0.165 0.000 2.398 165 D HA 0.073 4.713 4.640 -0.000 0.000 0.247 165 D C 0.383 176.705 176.300 0.036 0.000 1.227 165 D CA -0.254 53.841 54.000 0.158 0.000 0.980 165 D CB 0.535 41.394 40.800 0.099 0.000 1.106 165 D HN 0.641 nan 8.370 nan 0.000 0.493 166 Q N 0.919 120.680 119.800 -0.064 0.000 2.274 166 Q HA -0.055 4.285 4.340 -0.000 0.000 0.280 166 Q C -0.347 175.483 176.000 -0.282 0.000 1.047 166 Q CA -0.044 55.468 55.803 -0.485 0.000 0.907 166 Q CB 0.574 29.063 28.738 -0.415 0.000 1.171 166 Q HN 0.251 nan 8.270 nan 0.000 0.381 167 D N 1.305 121.518 120.400 -0.312 0.000 2.399 167 D HA -0.045 4.595 4.640 -0.000 0.000 0.241 167 D C 0.804 177.005 176.300 -0.165 0.000 1.133 167 D CA 0.390 54.280 54.000 -0.184 0.000 0.890 167 D CB 1.176 41.877 40.800 -0.164 0.000 1.201 167 D HN 0.661 nan 8.370 nan 0.000 0.432 168 S N 3.489 119.120 115.700 -0.114 0.000 2.383 168 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 168 S C 1.468 176.004 174.600 -0.107 0.000 1.026 168 S CA 0.628 58.767 58.200 -0.101 0.000 0.981 168 S CB 0.190 63.350 63.200 -0.067 0.000 0.818 168 S HN 0.377 nan 8.310 nan 0.000 0.472 169 K N 1.652 121.993 120.400 -0.099 0.000 2.102 169 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 169 K C 1.639 178.174 176.600 -0.107 0.000 1.031 169 K CA 1.430 57.663 56.287 -0.090 0.000 0.962 169 K CB -0.724 31.735 32.500 -0.068 0.000 0.811 169 K HN 0.605 nan 8.250 nan 0.000 0.453 170 D N 0.124 120.458 120.400 -0.109 0.000 2.340 170 D HA 0.002 4.642 4.640 -0.000 0.000 0.220 170 D C -0.214 175.991 176.300 -0.158 0.000 1.039 170 D CA 0.164 54.096 54.000 -0.114 0.000 0.866 170 D CB 0.007 40.756 40.800 -0.084 0.000 0.913 170 D HN -0.070 nan 8.370 nan 0.000 0.523 171 S N -0.630 114.951 115.700 -0.199 0.000 3.641 171 S HA -0.170 4.300 4.470 -0.000 0.000 0.346 171 S C 0.437 174.850 174.600 -0.312 0.000 1.074 171 S CA 0.939 58.976 58.200 -0.271 0.000 1.026 171 S CB -2.568 60.474 63.200 -0.264 0.000 0.908 171 S HN 0.852 nan 8.310 nan 0.000 0.479 172 T N -1.350 113.023 114.554 -0.301 0.000 2.952 172 T HA 0.765 5.115 4.350 -0.000 0.000 0.286 172 T C -0.473 173.930 174.700 -0.496 0.000 1.024 172 T CA -0.692 61.248 62.100 -0.266 0.000 1.029 172 T CB 1.169 69.963 68.868 -0.123 0.000 1.094 172 T HN 0.176 nan 8.240 nan 0.000 0.515 173 Y N -0.212 119.903 120.300 -0.308 0.000 2.468 173 Y HA 0.673 5.223 4.550 -0.000 0.000 0.342 173 Y C 0.585 176.068 175.900 -0.695 0.000 1.021 173 Y CA -0.845 56.993 58.100 -0.437 0.000 1.079 173 Y CB 2.494 40.675 38.460 -0.465 0.000 1.226 173 Y HN 0.803 nan 8.280 nan 0.000 0.460 174 S N 2.531 118.169 115.700 -0.103 0.000 2.671 174 S HA 0.732 5.202 4.470 -0.000 0.000 0.299 174 S C -1.269 173.515 174.600 0.308 0.000 1.116 174 S CA -0.975 57.286 58.200 0.102 0.000 0.912 174 S CB 2.126 65.400 63.200 0.123 0.000 1.130 174 S HN 0.673 nan 8.310 nan 0.000 0.501 175 M N 1.669 121.479 119.600 0.350 0.000 2.433 175 M HA 0.551 5.031 4.480 -0.000 0.000 0.290 175 M C -1.306 175.015 176.300 0.035 0.000 1.173 175 M CA -0.231 55.152 55.300 0.140 0.000 0.905 175 M CB 2.090 34.793 32.600 0.170 0.000 1.692 175 M HN 0.662 nan 8.290 nan 0.000 0.462 176 S N 1.503 117.119 115.700 -0.140 0.000 2.621 176 S HA 0.831 5.301 4.470 -0.000 0.000 0.302 176 S C -1.365 173.077 174.600 -0.263 0.000 1.093 176 S CA -0.411 57.663 58.200 -0.211 0.000 1.017 176 S CB 1.818 64.932 63.200 -0.143 0.000 1.077 176 S HN 0.719 nan 8.310 nan 0.000 0.517 177 S N 1.902 117.470 115.700 -0.220 0.000 2.599 177 S HA 0.472 4.942 4.470 -0.000 0.000 0.269 177 S C -1.486 173.133 174.600 0.031 0.000 1.135 177 S CA -0.479 57.701 58.200 -0.034 0.000 1.027 177 S CB 0.893 64.174 63.200 0.135 0.000 1.129 177 S HN 0.705 nan 8.310 nan 0.000 0.458 178 T N 4.667 119.188 114.554 -0.054 0.000 2.792 178 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 178 T C -0.790 173.777 174.700 -0.222 0.000 0.990 178 T CA -0.422 61.604 62.100 -0.123 0.000 0.960 178 T CB 1.231 70.025 68.868 -0.123 0.000 0.939 178 T HN 0.491 nan 8.240 nan 0.000 0.439 179 L N 4.414 125.410 121.223 -0.378 0.000 2.314 179 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 179 L C 0.055 176.756 176.870 -0.282 0.000 1.068 179 L CA 0.029 54.583 54.840 -0.477 0.000 0.894 179 L CB 0.014 41.547 42.059 -0.877 0.000 1.275 179 L HN 0.603 nan 8.230 nan 0.000 0.432 180 T N 5.792 120.232 114.554 -0.191 0.000 2.817 180 T HA 0.675 5.025 4.350 -0.000 0.000 0.293 180 T C -0.394 174.248 174.700 -0.097 0.000 0.964 180 T CA -0.145 61.877 62.100 -0.130 0.000 1.085 180 T CB 0.780 69.591 68.868 -0.095 0.000 0.921 180 T HN 0.452 nan 8.240 nan 0.000 0.502 181 L N -0.141 121.038 121.223 -0.073 0.000 2.933 181 L HA 0.718 5.058 4.340 -0.000 0.000 0.271 181 L C 0.215 177.077 176.870 -0.013 0.000 1.071 181 L CA -1.335 53.487 54.840 -0.030 0.000 0.938 181 L CB 0.213 42.270 42.059 -0.004 0.000 1.534 181 L HN 0.573 nan 8.230 nan 0.000 0.396 182 T N -2.868 111.695 114.554 0.014 0.000 2.813 182 T HA 0.242 4.592 4.350 -0.000 0.000 0.297 182 T C 0.832 175.561 174.700 0.049 0.000 1.036 182 T CA 0.238 62.351 62.100 0.022 0.000 1.044 182 T CB 0.803 69.688 68.868 0.029 0.000 0.993 182 T HN 0.929 nan 8.240 nan 0.000 0.535 183 K N 0.107 120.532 120.400 0.041 0.000 2.057 183 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 183 K C 1.821 178.494 176.600 0.122 0.000 1.050 183 K CA 1.683 58.010 56.287 0.067 0.000 0.935 183 K CB -0.372 32.151 32.500 0.039 0.000 0.715 183 K HN 0.758 nan 8.250 nan 0.000 0.439 184 D N 0.711 121.165 120.400 0.091 0.000 2.144 184 D HA -0.196 4.444 4.640 -0.000 0.000 0.199 184 D C 1.769 178.140 176.300 0.119 0.000 0.984 184 D CA 1.269 55.323 54.000 0.089 0.000 0.834 184 D CB 0.097 40.932 40.800 0.059 0.000 0.955 184 D HN 0.366 nan 8.370 nan 0.000 0.465 185 E N -1.711 118.571 120.200 0.136 0.000 2.150 185 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 185 E C 1.775 178.539 176.600 0.274 0.000 0.985 185 E CA 0.538 57.044 56.400 0.176 0.000 0.814 185 E CB -0.237 29.545 29.700 0.137 0.000 0.752 185 E HN 0.454 nan 8.360 nan 0.000 0.466 186 Y N 1.517 121.897 120.300 0.132 0.000 2.163 186 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 186 Y C 1.588 177.625 175.900 0.228 0.000 1.136 186 Y CA 1.879 60.072 58.100 0.154 0.000 1.147 186 Y CB 0.090 38.568 38.460 0.029 0.000 0.987 186 Y HN 0.019 nan 8.280 nan 0.000 0.509 187 E N -0.188 120.080 120.200 0.113 0.000 2.482 187 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 187 E C 1.932 178.513 176.600 -0.032 0.000 1.047 187 E CA 0.182 56.582 56.400 -0.000 0.000 0.869 187 E CB -0.035 29.726 29.700 0.102 0.000 0.836 187 E HN 0.514 nan 8.360 nan 0.000 0.520 188 R N 0.231 120.722 120.500 -0.015 0.000 2.236 188 R HA 0.039 4.379 4.340 -0.000 0.000 0.208 188 R C 0.527 176.584 176.300 -0.406 0.000 1.036 188 R CA 0.610 56.598 56.100 -0.187 0.000 1.001 188 R CB 0.193 30.358 30.300 -0.226 0.000 0.896 188 R HN 0.225 nan 8.270 nan 0.000 0.464 189 H N -1.066 117.957 119.070 -0.078 0.000 2.622 189 H HA 0.238 4.794 4.556 -0.000 0.000 0.363 189 H C 0.150 175.399 175.328 -0.130 0.000 1.151 189 H CA -0.781 55.172 56.048 -0.158 0.000 1.184 189 H CB 1.957 31.525 29.762 -0.325 0.000 1.643 189 H HN -0.085 nan 8.280 nan 0.000 0.531 190 N N 0.423 119.089 118.700 -0.057 0.000 2.420 190 N HA -0.068 4.672 4.740 -0.000 0.000 0.185 190 N C 0.401 175.856 175.510 -0.092 0.000 1.033 190 N CA 0.546 53.568 53.050 -0.047 0.000 0.879 190 N CB 0.447 38.902 38.487 -0.054 0.000 1.071 190 N HN 0.300 nan 8.380 nan 0.000 0.437 191 S N 0.330 115.902 115.700 -0.212 0.000 2.422 191 S HA 0.418 4.888 4.470 -0.000 0.000 0.308 191 S C -1.435 172.909 174.600 -0.426 0.000 1.097 191 S CA -0.447 57.584 58.200 -0.281 0.000 1.099 191 S CB -0.122 62.960 63.200 -0.196 0.000 0.976 191 S HN 0.073 nan 8.310 nan 0.000 0.471 192 Y N 2.422 122.436 120.300 -0.476 0.000 2.364 192 Y HA 0.446 4.995 4.550 -0.000 0.000 0.340 192 Y C 0.656 176.476 175.900 -0.135 0.000 0.975 192 Y CA -0.650 57.310 58.100 -0.234 0.000 1.089 192 Y CB 2.185 40.584 38.460 -0.102 0.000 1.192 192 Y HN 0.450 nan 8.280 nan 0.000 0.454 193 T N 1.852 116.504 114.554 0.163 0.000 2.856 193 T HA 0.343 4.693 4.350 -0.000 0.000 0.283 193 T C -1.248 173.466 174.700 0.024 0.000 1.008 193 T CA -0.607 61.539 62.100 0.077 0.000 0.997 193 T CB 1.336 70.198 68.868 -0.011 0.000 0.992 193 T HN 0.727 nan 8.240 nan 0.000 0.454 194 c N 4.033 122.533 118.600 -0.167 0.000 2.409 194 c HA 0.458 5.028 4.570 -0.000 0.000 0.297 194 c C 0.178 174.034 174.090 -0.390 0.000 1.083 194 c CA -0.507 55.475 56.329 -0.578 0.000 1.515 194 c CB -1.473 40.680 42.510 -0.595 0.000 1.869 194 c HN 0.918 nan 8.230 nan 0.000 0.413 195 E N 2.342 122.327 120.200 -0.359 0.000 2.280 195 E HA 0.720 5.070 4.350 -0.000 0.000 0.261 195 E C -0.329 176.131 176.600 -0.233 0.000 1.088 195 E CA -0.408 55.857 56.400 -0.225 0.000 0.915 195 E CB 1.632 31.242 29.700 -0.150 0.000 1.141 195 E HN 0.789 nan 8.360 nan 0.000 0.433 196 A N 1.410 124.135 122.820 -0.159 0.000 2.513 196 A HA 0.323 4.643 4.320 -0.000 0.000 0.285 196 A C -0.764 176.765 177.584 -0.091 0.000 1.047 196 A CA -0.752 51.198 52.037 -0.144 0.000 0.864 196 A CB 1.093 19.986 19.000 -0.179 0.000 1.373 196 A HN 0.415 nan 8.150 nan 0.000 0.403 197 T N 2.904 117.422 114.554 -0.061 0.000 2.882 197 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 197 T C -0.287 174.428 174.700 0.025 0.000 0.992 197 T CA 0.035 62.122 62.100 -0.023 0.000 1.076 197 T CB 0.613 69.465 68.868 -0.028 0.000 0.961 197 T HN 0.704 nan 8.240 nan 0.000 0.490 198 H N 0.816 119.829 119.070 -0.095 0.000 3.014 198 H HA 0.228 4.784 4.556 -0.000 0.000 0.337 198 H C 0.410 175.707 175.328 -0.052 0.000 1.320 198 H CA -0.661 55.327 56.048 -0.099 0.000 1.128 198 H CB 1.848 31.530 29.762 -0.133 0.000 1.862 198 H HN 0.659 nan 8.280 nan 0.000 0.536 199 K N -0.319 119.799 120.400 -0.471 0.000 2.296 199 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 199 K C 1.250 177.820 176.600 -0.050 0.000 1.048 199 K CA 1.705 57.857 56.287 -0.225 0.000 0.966 199 K CB 0.001 32.346 32.500 -0.259 0.000 0.754 199 K HN 0.464 nan 8.250 nan 0.000 0.466 200 T N -1.944 112.668 114.554 0.097 0.000 2.867 200 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 200 T C 1.090 175.854 174.700 0.107 0.000 1.057 200 T CA 0.595 62.795 62.100 0.167 0.000 1.136 200 T CB -0.039 69.003 68.868 0.289 0.000 0.874 200 T HN 0.125 nan 8.240 nan 0.000 0.466 201 S N -0.095 115.665 115.700 0.101 0.000 2.454 201 S HA 0.431 4.901 4.470 -0.000 0.000 0.306 201 S C 1.062 175.678 174.600 0.028 0.000 1.100 201 S CA -0.655 57.578 58.200 0.055 0.000 1.087 201 S CB 1.449 64.678 63.200 0.048 0.000 1.019 201 S HN 0.301 nan 8.310 nan 0.000 0.480 202 T N 2.936 117.499 114.554 0.016 0.000 2.788 202 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 202 T C 0.882 175.581 174.700 -0.000 0.000 1.044 202 T CA 1.413 63.516 62.100 0.005 0.000 1.139 202 T CB -0.174 68.696 68.868 0.004 0.000 0.867 202 T HN 0.766 nan 8.240 nan 0.000 0.454 203 S N 1.371 117.071 115.700 0.000 0.000 2.664 203 S HA 0.622 5.092 4.470 -0.000 0.000 0.304 203 S C -3.044 171.550 174.600 -0.010 0.000 1.099 203 S CA -1.793 56.403 58.200 -0.007 0.000 1.003 203 S CB 1.839 65.034 63.200 -0.008 0.000 1.092 203 S HN 0.006 nan 8.310 nan 0.000 0.525 204 P HA 0.369 nan 4.420 nan 0.000 0.278 204 P C -0.762 176.514 177.300 -0.040 0.000 1.238 204 P CA -0.514 62.565 63.100 -0.034 0.000 0.794 204 P CB 0.399 32.071 31.700 -0.047 0.000 0.955 205 I N 2.225 122.764 120.570 -0.052 0.000 2.396 205 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 205 I C 0.452 176.528 176.117 -0.069 0.000 1.056 205 I CA -0.544 60.724 61.300 -0.054 0.000 1.365 205 I CB 0.763 38.727 38.000 -0.060 0.000 1.407 205 I HN 0.015 nan 8.210 nan 0.000 0.509 206 V N 7.225 127.106 119.914 -0.055 0.000 2.612 206 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 206 V C 0.084 176.149 176.094 -0.049 0.000 1.046 206 V CA -0.754 61.510 62.300 -0.059 0.000 0.946 206 V CB 1.746 33.542 31.823 -0.044 0.000 1.003 206 V HN 0.579 nan 8.190 nan 0.000 0.459 207 K N 2.252 122.622 120.400 -0.049 0.000 2.513 207 K HA 0.726 5.046 4.320 -0.000 0.000 0.251 207 K C -1.129 175.496 176.600 0.042 0.000 0.939 207 K CA -0.379 55.900 56.287 -0.013 0.000 0.793 207 K CB 2.312 34.791 32.500 -0.035 0.000 1.241 207 K HN 0.759 nan 8.250 nan 0.000 0.431 208 S N 1.308 117.057 115.700 0.083 0.000 2.720 208 S HA 0.840 5.310 4.470 -0.000 0.000 0.287 208 S C -1.179 173.559 174.600 0.230 0.000 1.168 208 S CA -0.826 57.431 58.200 0.094 0.000 0.832 208 S CB 1.355 64.547 63.200 -0.013 0.000 1.166 208 S HN 0.551 nan 8.310 nan 0.000 0.493 209 F N -1.014 118.980 119.950 0.073 0.000 2.817 209 F HA 0.711 5.238 4.527 -0.000 0.000 0.317 209 F C -1.733 174.121 175.800 0.089 0.000 1.168 209 F CA -1.188 56.855 58.000 0.071 0.000 0.911 209 F CB 0.541 39.587 39.000 0.076 0.000 1.337 209 F HN 0.355 nan 8.300 nan 0.000 0.464 210 N N 0.618 119.504 118.700 0.309 0.000 2.430 210 N HA 0.356 5.096 4.740 -0.000 0.000 0.292 210 N C -1.215 174.509 175.510 0.357 0.000 1.051 210 N CA -0.801 52.369 53.050 0.199 0.000 0.917 210 N CB 1.663 40.231 38.487 0.135 0.000 1.164 210 N HN 0.648 nan 8.380 nan 0.000 0.484 211 R N 2.103 122.749 120.500 0.244 0.000 2.345 211 R HA 0.031 4.371 4.340 -0.000 0.000 0.331 211 R C -0.663 175.765 176.300 0.214 0.000 1.067 211 R CA -0.122 56.148 56.100 0.283 0.000 0.962 211 R CB -0.498 29.878 30.300 0.126 0.000 0.987 211 R HN 0.537 nan 8.270 nan 0.000 0.451 212 N N 2.913 121.754 118.700 0.236 0.000 2.614 212 N HA -0.230 4.510 4.740 -0.000 0.000 0.276 212 N C -1.308 174.273 175.510 0.117 0.000 1.119 212 N CA 1.252 54.397 53.050 0.158 0.000 0.742 212 N CB -0.583 37.992 38.487 0.148 0.000 0.900 212 N HN 0.756 nan 8.380 nan 0.000 0.549 213 E N 0.109 120.377 120.200 0.114 0.000 2.307 213 E HA 0.564 4.914 4.350 -0.000 0.000 0.280 213 E C -1.215 175.430 176.600 0.076 0.000 0.900 213 E CA -0.609 55.843 56.400 0.087 0.000 0.790 213 E CB 1.116 30.870 29.700 0.089 0.000 1.261 213 E HN 0.408 nan 8.360 nan 0.000 0.405 214 C N 0.000 119.334 119.300 0.057 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.047 59.018 0.048 0.000 1.963 214 C CB 0.000 27.766 27.740 0.043 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568