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 3hi6_1_L DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPSSL SASVGDRVTI TcRASQSIGS YLNWYQQKTG KAPKALIYAA DATA SEQUENCE SSLQSGVPSR FSGSGSGTDF TLTISSLQLE DFATYYcQQS YSTPSFGQGT DATA SEQUENCE KVEIKRTVAA PSVFIFPPSD EQLKSGTASV VcLLNNFYPR EAKVQWKVDN DATA SEQUENCE ALQSGNSQES VTEQDSKDST YSLSSTLTLS KADYEKHKVY AcEVTHQGLS DATA SEQUENCE SPVTKSFNRG 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.117 176.117 -0.001 0.000 1.063 2 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 2 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 3 Q N 5.651 125.454 119.800 0.005 0.000 2.241 3 Q HA 0.685 5.025 4.340 0.001 0.000 0.254 3 Q C -0.865 175.145 176.000 0.017 0.000 0.917 3 Q CA -0.332 55.481 55.803 0.018 0.000 0.919 3 Q CB 1.674 30.427 28.738 0.025 0.000 1.237 3 Q HN 0.334 nan 8.270 nan 0.000 0.434 4 M N 1.791 121.406 119.600 0.024 0.000 2.227 4 M HA 0.407 4.888 4.480 0.001 0.000 0.335 4 M C -0.778 175.556 176.300 0.056 0.000 1.053 4 M CA -0.368 54.946 55.300 0.022 0.000 0.973 4 M CB 1.303 33.895 32.600 -0.013 0.000 1.623 4 M HN 0.437 nan 8.290 nan 0.000 0.434 5 T N 3.538 118.131 114.554 0.065 0.000 2.788 5 T HA 0.457 4.807 4.350 0.001 0.000 0.296 5 T C 0.034 174.795 174.700 0.103 0.000 1.009 5 T CA -0.569 61.580 62.100 0.081 0.000 0.949 5 T CB 1.183 70.093 68.868 0.070 0.000 0.946 5 T HN 0.490 nan 8.240 nan 0.000 0.453 6 Q N 1.969 121.841 119.800 0.119 0.000 2.230 6 Q HA 0.670 5.011 4.340 0.001 0.000 0.253 6 Q C -0.245 175.835 176.000 0.134 0.000 0.919 6 Q CA -0.717 55.179 55.803 0.155 0.000 0.908 6 Q CB 1.479 30.328 28.738 0.184 0.000 1.245 6 Q HN 0.806 nan 8.270 nan 0.000 0.437 7 S N 1.121 116.905 115.700 0.141 0.000 2.541 7 S HA 0.696 5.167 4.470 0.001 0.000 0.271 7 S C -2.828 171.834 174.600 0.103 0.000 1.133 7 S CA -1.463 56.801 58.200 0.106 0.000 0.876 7 S CB 2.042 65.293 63.200 0.084 0.000 1.105 7 S HN 0.333 nan 8.310 nan 0.000 0.470 8 P HA 0.393 nan 4.420 nan 0.000 0.276 8 P C 0.349 177.698 177.300 0.081 0.000 1.261 8 P CA -0.555 62.588 63.100 0.072 0.000 0.800 8 P CB 0.748 32.483 31.700 0.059 0.000 1.066 9 S N -0.895 114.848 115.700 0.072 0.000 2.453 9 S HA 0.016 4.486 4.470 0.001 0.000 0.231 9 S C 0.966 175.607 174.600 0.068 0.000 1.005 9 S CA 0.789 59.031 58.200 0.069 0.000 0.949 9 S CB -0.410 62.827 63.200 0.060 0.000 0.774 9 S HN 0.782 nan 8.310 nan 0.000 0.510 10 S N 0.533 116.275 115.700 0.070 0.000 2.537 10 S HA 0.698 5.169 4.470 0.001 0.000 0.270 10 S C -1.308 173.344 174.600 0.086 0.000 1.142 10 S CA -1.174 57.076 58.200 0.082 0.000 0.870 10 S CB 1.734 64.979 63.200 0.075 0.000 1.112 10 S HN 0.288 nan 8.310 nan 0.000 0.466 11 L N -0.714 120.574 121.223 0.109 0.000 2.434 11 L HA 0.947 5.288 4.340 0.001 0.000 0.260 11 L C -0.871 176.096 176.870 0.162 0.000 0.983 11 L CA -0.500 54.406 54.840 0.110 0.000 0.820 11 L CB 1.995 44.101 42.059 0.079 0.000 1.361 11 L HN 0.589 nan 8.230 nan 0.000 0.410 12 S N 1.537 117.337 115.700 0.166 0.000 2.451 12 S HA 0.962 5.433 4.470 0.001 0.000 0.301 12 S C -0.322 174.396 174.600 0.197 0.000 1.116 12 S CA 0.004 58.338 58.200 0.222 0.000 1.093 12 S CB 1.315 64.667 63.200 0.252 0.000 1.017 12 S HN 1.125 nan 8.310 nan 0.000 0.482 13 A N 2.495 125.469 122.820 0.256 0.000 2.594 13 A HA 0.818 5.139 4.320 0.001 0.000 0.291 13 A C -0.570 177.167 177.584 0.254 0.000 1.105 13 A CA -0.742 51.419 52.037 0.206 0.000 0.694 13 A CB 1.324 20.409 19.000 0.141 0.000 1.291 13 A HN 0.609 nan 8.150 nan 0.000 0.410 14 S N -0.170 115.625 115.700 0.158 0.000 2.616 14 S HA 0.476 4.946 4.470 0.001 0.000 0.277 14 S C 0.167 174.882 174.600 0.191 0.000 1.234 14 S CA -0.581 57.701 58.200 0.136 0.000 1.028 14 S CB 1.408 64.640 63.200 0.053 0.000 0.988 14 S HN 0.768 nan 8.310 nan 0.000 0.522 15 V N 2.555 122.590 119.914 0.202 0.000 2.625 15 V HA 0.264 4.385 4.120 0.001 0.000 0.305 15 V C 1.520 177.650 176.094 0.061 0.000 1.055 15 V CA 1.702 64.102 62.300 0.165 0.000 1.209 15 V CB -0.464 31.431 31.823 0.120 0.000 0.877 15 V HN 1.304 nan 8.190 nan 0.000 0.489 16 G N 3.734 112.544 108.800 0.017 0.000 2.213 16 G HA2 -0.188 3.773 3.960 0.001 0.000 0.236 16 G HA3 -0.188 3.773 3.960 0.001 0.000 0.236 16 G C -0.026 174.851 174.900 -0.038 0.000 0.991 16 G CA 0.035 45.123 45.100 -0.019 0.000 0.629 16 G HN 0.669 nan 8.290 nan 0.000 0.517 17 D N 0.301 120.685 120.400 -0.027 0.000 2.382 17 D HA 0.395 5.036 4.640 0.001 0.000 0.240 17 D C 0.883 177.128 176.300 -0.092 0.000 1.146 17 D CA -0.144 53.831 54.000 -0.042 0.000 0.897 17 D CB 0.597 41.390 40.800 -0.012 0.000 1.197 17 D HN 0.431 nan 8.370 nan 0.000 0.432 18 R N 1.208 121.654 120.500 -0.089 0.000 2.234 18 R HA 0.359 4.700 4.340 0.001 0.000 0.324 18 R C -0.715 175.510 176.300 -0.125 0.000 1.054 18 R CA -0.550 55.477 56.100 -0.121 0.000 0.912 18 R CB 0.421 30.663 30.300 -0.096 0.000 1.030 18 R HN 0.294 nan 8.270 nan 0.000 0.455 19 V N 1.378 121.184 119.914 -0.179 0.000 2.715 19 V HA 0.659 4.780 4.120 0.001 0.000 0.310 19 V C -0.800 175.179 176.094 -0.192 0.000 1.054 19 V CA -0.380 61.818 62.300 -0.169 0.000 0.928 19 V CB 2.202 33.908 31.823 -0.194 0.000 1.007 19 V HN 0.756 nan 8.190 nan 0.000 0.437 20 T N 6.451 120.919 114.554 -0.143 0.000 2.881 20 T HA 0.658 5.009 4.350 0.001 0.000 0.291 20 T C -0.511 174.127 174.700 -0.103 0.000 0.990 20 T CA -0.102 61.916 62.100 -0.138 0.000 0.976 20 T CB 0.945 69.760 68.868 -0.087 0.000 0.970 20 T HN 0.697 nan 8.240 nan 0.000 0.438 21 I N 3.361 123.846 120.570 -0.141 0.000 2.441 21 I HA 0.494 4.664 4.170 0.001 0.000 0.295 21 I C 0.696 176.864 176.117 0.086 0.000 0.994 21 I CA -0.839 60.439 61.300 -0.035 0.000 1.144 21 I CB 2.087 40.042 38.000 -0.075 0.000 1.314 21 I HN 0.611 nan 8.210 nan 0.000 0.445 22 T N 1.734 116.404 114.554 0.193 0.000 2.918 22 T HA 0.596 4.946 4.350 0.001 0.000 0.286 22 T C -0.762 174.153 174.700 0.357 0.000 1.026 22 T CA -0.767 61.492 62.100 0.264 0.000 1.031 22 T CB 1.855 70.816 68.868 0.155 0.000 1.046 22 T HN 0.713 nan 8.240 nan 0.000 0.479 23 c N 2.977 121.804 118.600 0.378 0.000 2.551 23 c HA 0.720 5.291 4.570 0.001 0.000 0.332 23 c C -0.508 173.744 174.090 0.270 0.000 1.139 23 c CA -0.632 55.862 56.329 0.275 0.000 1.328 23 c CB 0.657 43.246 42.510 0.132 0.000 1.903 23 c HN 1.080 nan 8.230 nan 0.000 0.459 24 R N 3.850 124.457 120.500 0.179 0.000 2.445 24 R HA 0.711 5.051 4.340 0.001 0.000 0.308 24 R C -0.303 176.074 176.300 0.128 0.000 0.961 24 R CA -0.117 56.079 56.100 0.159 0.000 0.862 24 R CB 1.855 32.214 30.300 0.099 0.000 1.144 24 R HN 0.922 nan 8.270 nan 0.000 0.447 25 A N 1.804 124.717 122.820 0.155 0.000 2.309 25 A HA 0.217 4.538 4.320 0.001 0.000 0.298 25 A C 1.149 178.758 177.584 0.042 0.000 1.165 25 A CA -0.341 51.747 52.037 0.086 0.000 0.821 25 A CB 0.951 20.020 19.000 0.114 0.000 1.102 25 A HN 0.920 nan 8.150 nan 0.000 0.500 26 S N 1.332 117.042 115.700 0.016 0.000 2.419 26 S HA -0.110 4.360 4.470 0.001 0.000 0.233 26 S C 0.748 175.341 174.600 -0.012 0.000 1.016 26 S CA 1.324 59.527 58.200 0.005 0.000 0.974 26 S CB -0.482 62.720 63.200 0.003 0.000 0.786 26 S HN 0.951 nan 8.310 nan 0.000 0.492 27 Q N -0.188 119.590 119.800 -0.036 0.000 2.605 27 Q HA 0.633 4.974 4.340 0.001 0.000 0.296 27 Q C -1.006 174.932 176.000 -0.102 0.000 1.056 27 Q CA -0.957 54.806 55.803 -0.067 0.000 0.778 27 Q CB 1.258 29.943 28.738 -0.087 0.000 1.497 27 Q HN -0.002 nan 8.270 nan 0.000 0.443 28 S N 0.411 116.033 115.700 -0.129 0.000 2.510 28 S HA 0.251 4.722 4.470 0.001 0.000 0.279 28 S C 0.578 174.970 174.600 -0.346 0.000 1.284 28 S CA -0.497 57.622 58.200 -0.135 0.000 1.059 28 S CB -0.250 62.897 63.200 -0.089 0.000 0.901 28 S HN 0.566 nan 8.310 nan 0.000 0.491 29 I N 2.547 122.998 120.570 -0.198 0.000 3.947 29 I HA 0.478 4.648 4.170 0.001 0.000 0.327 29 I C 1.016 177.251 176.117 0.196 0.000 1.519 29 I CA -0.339 60.768 61.300 -0.321 0.000 1.122 29 I CB -0.553 37.369 38.000 -0.131 0.000 1.146 29 I HN 0.810 nan 8.210 nan 0.000 0.442 30 G N 2.521 111.450 108.800 0.216 0.000 2.660 30 G HA2 -0.355 3.606 3.960 0.001 0.000 0.321 30 G HA3 -0.355 3.606 3.960 0.001 0.000 0.321 30 G C 0.523 175.652 174.900 0.380 0.000 1.246 30 G CA 0.657 45.944 45.100 0.313 0.000 1.000 30 G HN 0.455 nan 8.290 nan 0.000 0.550 31 S N 0.296 116.184 115.700 0.313 0.000 2.575 31 S HA 0.347 4.818 4.470 0.001 0.000 0.237 31 S C 0.181 174.832 174.600 0.084 0.000 0.975 31 S CA -0.142 58.193 58.200 0.225 0.000 0.960 31 S CB 0.246 63.510 63.200 0.106 0.000 0.822 31 S HN 0.439 nan 8.310 nan 0.000 0.472 32 Y N 2.566 122.924 120.300 0.096 0.000 3.028 32 Y HA 0.313 4.864 4.550 0.001 0.000 0.381 32 Y C 0.156 175.978 175.900 -0.129 0.000 1.139 32 Y CA -0.093 58.029 58.100 0.036 0.000 2.013 32 Y CB -0.037 38.511 38.460 0.147 0.000 2.146 32 Y HN 0.189 nan 8.280 nan 0.000 0.412 33 L N 2.434 123.566 121.223 -0.153 0.000 2.438 33 L HA 0.529 4.869 4.340 0.001 0.000 0.270 33 L C -1.574 175.109 176.870 -0.312 0.000 0.972 33 L CA -0.371 54.207 54.840 -0.436 0.000 0.831 33 L CB 1.645 43.038 42.059 -1.109 0.000 1.273 33 L HN 0.362 nan 8.230 nan 0.000 0.405 34 N N 3.657 122.140 118.700 -0.362 0.000 2.312 34 N HA 0.491 5.231 4.740 0.001 0.000 0.296 34 N C -1.750 173.458 175.510 -0.502 0.000 1.193 34 N CA -0.320 52.539 53.050 -0.317 0.000 0.773 34 N CB 2.025 40.405 38.487 -0.178 0.000 1.435 34 N HN 0.494 nan 8.380 nan 0.000 0.484 35 W N 0.663 121.701 121.300 -0.437 0.000 2.785 35 W HA 0.484 5.144 4.660 0.001 0.000 0.333 35 W C -0.899 175.320 176.519 -0.501 0.000 1.062 35 W CA -0.497 56.691 57.345 -0.261 0.000 1.233 35 W CB 1.079 30.476 29.460 -0.105 0.000 1.413 35 W HN 0.375 nan 8.180 nan 0.000 0.489 36 Y N 1.156 121.664 120.300 0.348 0.000 2.499 36 Y HA 0.377 4.928 4.550 0.001 0.000 0.347 36 Y C -0.082 175.971 175.900 0.254 0.000 0.987 36 Y CA -1.358 56.881 58.100 0.232 0.000 1.044 36 Y CB 2.175 40.779 38.460 0.239 0.000 1.245 36 Y HN 0.300 nan 8.280 nan 0.000 0.461 37 Q N 2.750 122.681 119.800 0.219 0.000 2.316 37 Q HA 0.386 4.727 4.340 0.001 0.000 0.264 37 Q C -1.461 174.537 176.000 -0.004 0.000 0.987 37 Q CA -0.848 54.919 55.803 -0.059 0.000 0.852 37 Q CB 1.768 30.413 28.738 -0.154 0.000 1.287 37 Q HN 0.805 nan 8.270 nan 0.000 0.448 38 Q N 3.807 123.567 119.800 -0.067 0.000 2.347 38 Q HA 0.318 4.658 4.340 0.001 0.000 0.265 38 Q C -1.306 174.662 176.000 -0.052 0.000 1.024 38 Q CA -0.506 55.304 55.803 0.011 0.000 0.731 38 Q CB 1.290 30.120 28.738 0.153 0.000 1.245 38 Q HN 0.524 nan 8.270 nan 0.000 0.472 39 K N 1.373 121.753 120.400 -0.033 0.000 2.168 39 K HA 0.216 4.537 4.320 0.001 0.000 0.258 39 K C -0.074 176.533 176.600 0.012 0.000 1.010 39 K CA -0.273 56.007 56.287 -0.012 0.000 0.929 39 K CB 0.592 33.096 32.500 0.006 0.000 0.998 39 K HN 0.608 nan 8.250 nan 0.000 0.479 40 T N -0.826 113.742 114.554 0.024 0.000 2.902 40 T HA 0.206 4.557 4.350 0.001 0.000 0.301 40 T C 1.201 175.914 174.700 0.022 0.000 1.012 40 T CA 0.058 62.175 62.100 0.029 0.000 1.151 40 T CB 0.542 69.432 68.868 0.037 0.000 0.946 40 T HN 0.873 nan 8.240 nan 0.000 0.542 41 G N 1.843 110.655 108.800 0.019 0.000 2.179 41 G HA2 -0.217 3.743 3.960 0.001 0.000 0.260 41 G HA3 -0.217 3.743 3.960 0.001 0.000 0.260 41 G C 0.117 175.021 174.900 0.007 0.000 0.977 41 G CA 0.153 45.260 45.100 0.012 0.000 0.641 41 G HN 0.799 nan 8.290 nan 0.000 0.533 42 K N 0.142 120.547 120.400 0.009 0.000 2.306 42 K HA 0.857 5.178 4.320 0.001 0.000 0.236 42 K C 0.532 177.133 176.600 0.000 0.000 1.013 42 K CA -0.086 56.204 56.287 0.006 0.000 0.857 42 K CB 1.518 34.024 32.500 0.010 0.000 1.214 42 K HN 0.642 nan 8.250 nan 0.000 0.449 43 A N 1.822 124.640 122.820 -0.003 0.000 2.313 43 A HA 0.478 4.799 4.320 0.001 0.000 0.261 43 A C -2.134 175.451 177.584 0.001 0.000 1.090 43 A CA -0.943 51.085 52.037 -0.015 0.000 0.807 43 A CB -0.641 18.351 19.000 -0.013 0.000 1.055 43 A HN 0.361 nan 8.150 nan 0.000 0.492 44 P HA 0.298 nan 4.420 nan 0.000 0.271 44 P C -0.690 176.670 177.300 0.100 0.000 1.233 44 P CA -0.102 63.022 63.100 0.041 0.000 0.789 44 P CB 0.432 32.094 31.700 -0.064 0.000 0.951 45 K N 0.649 121.161 120.400 0.186 0.000 2.535 45 K HA 0.616 4.937 4.320 0.001 0.000 0.251 45 K C -1.234 175.489 176.600 0.205 0.000 0.942 45 K CA -0.821 55.567 56.287 0.168 0.000 0.798 45 K CB 1.685 34.221 32.500 0.061 0.000 1.267 45 K HN 0.485 nan 8.250 nan 0.000 0.434 46 A N 4.845 127.754 122.820 0.148 0.000 2.492 46 A HA 0.233 4.554 4.320 0.001 0.000 0.254 46 A C 0.641 178.045 177.584 -0.299 0.000 1.091 46 A CA -0.105 51.792 52.037 -0.233 0.000 0.768 46 A CB 0.010 18.801 19.000 -0.349 0.000 1.028 46 A HN 0.845 nan 8.150 nan 0.000 0.498 47 L N 2.203 123.203 121.223 -0.371 0.000 2.269 47 L HA 0.335 4.676 4.340 0.001 0.000 0.200 47 L C 0.053 176.734 176.870 -0.316 0.000 1.069 47 L CA 0.771 55.417 54.840 -0.323 0.000 0.804 47 L CB -0.007 41.870 42.059 -0.303 0.000 0.987 47 L HN 0.613 nan 8.230 nan 0.000 0.468 48 I N -1.449 118.897 120.570 -0.373 0.000 2.607 48 I HA 0.299 4.469 4.170 0.001 0.000 0.290 48 I C -1.419 174.474 176.117 -0.373 0.000 1.129 48 I CA -0.584 60.579 61.300 -0.227 0.000 1.042 48 I CB 2.412 40.432 38.000 0.034 0.000 1.242 48 I HN -0.198 nan 8.210 nan 0.000 0.421 49 Y N 3.166 123.444 120.300 -0.037 0.000 2.528 49 Y HA 0.620 5.171 4.550 0.001 0.000 0.335 49 Y C 0.871 176.752 175.900 -0.032 0.000 1.093 49 Y CA -0.740 57.325 58.100 -0.059 0.000 1.134 49 Y CB 1.884 40.310 38.460 -0.057 0.000 1.253 49 Y HN 0.693 nan 8.280 nan 0.000 0.478 50 A N 1.219 124.111 122.820 0.120 0.000 2.745 50 A HA -0.004 4.317 4.320 0.001 0.000 0.296 50 A C 1.449 179.078 177.584 0.075 0.000 1.500 50 A CA 1.558 53.611 52.037 0.027 0.000 0.766 50 A CB -1.995 16.998 19.000 -0.011 0.000 1.030 50 A HN 2.240 nan 8.150 nan 0.000 0.489 51 A N -3.071 119.812 122.820 0.106 0.000 2.624 51 A HA -0.175 4.146 4.320 0.001 0.000 0.235 51 A C 2.178 179.901 177.584 0.232 0.000 0.588 51 A CA 2.633 54.802 52.037 0.220 0.000 1.172 51 A CB -2.218 16.971 19.000 0.314 0.000 1.370 51 A HN 2.549 nan 8.150 nan 0.000 0.695 52 S N -1.734 114.056 115.700 0.149 0.000 2.817 52 S HA 0.550 5.021 4.470 0.001 0.000 0.262 52 S C 0.266 174.912 174.600 0.076 0.000 1.051 52 S CA 1.227 59.493 58.200 0.109 0.000 1.185 52 S CB 0.081 63.335 63.200 0.091 0.000 1.152 52 S HN 1.886 nan 8.310 nan 0.000 0.653 53 S N 2.311 118.060 115.700 0.082 0.000 2.416 53 S HA 0.554 5.025 4.470 0.001 0.000 0.287 53 S C -0.391 174.246 174.600 0.061 0.000 1.139 53 S CA -0.591 57.654 58.200 0.075 0.000 1.058 53 S CB 0.131 63.386 63.200 0.092 0.000 0.967 53 S HN 0.487 nan 8.310 nan 0.000 0.495 54 L N 5.414 126.662 121.223 0.041 0.000 2.319 54 L HA 0.413 4.753 4.340 0.001 0.000 0.280 54 L C 0.234 177.116 176.870 0.020 0.000 1.099 54 L CA 0.080 54.927 54.840 0.013 0.000 0.828 54 L CB 1.013 43.086 42.059 0.023 0.000 1.150 54 L HN 0.784 nan 8.230 nan 0.000 0.442 55 Q N 3.280 123.068 119.800 -0.021 0.000 2.392 55 Q HA 0.244 4.584 4.340 0.001 0.000 0.262 55 Q C -0.262 175.749 176.000 0.019 0.000 1.003 55 Q CA 0.112 55.928 55.803 0.022 0.000 0.888 55 Q CB 0.771 29.483 28.738 -0.043 0.000 1.260 55 Q HN 0.769 nan 8.270 nan 0.000 0.435 56 S N 2.287 118.014 115.700 0.045 0.000 2.558 56 S HA 0.391 4.862 4.470 0.001 0.000 0.288 56 S C 1.169 175.781 174.600 0.021 0.000 1.318 56 S CA -0.165 58.055 58.200 0.033 0.000 1.056 56 S CB 0.493 63.716 63.200 0.039 0.000 0.853 56 S HN 1.532 nan 8.310 nan 0.000 0.505 57 G N 0.823 109.635 108.800 0.020 0.000 2.245 57 G HA2 -0.272 3.689 3.960 0.001 0.000 0.264 57 G HA3 -0.272 3.689 3.960 0.001 0.000 0.264 57 G C 0.111 175.017 174.900 0.009 0.000 0.985 57 G CA 0.075 45.185 45.100 0.017 0.000 0.625 57 G HN 1.065 nan 8.290 nan 0.000 0.536 58 V N 2.936 122.845 119.914 -0.007 0.000 2.555 58 V HA 0.413 4.534 4.120 0.001 0.000 0.286 58 V C -1.095 175.031 176.094 0.054 0.000 1.044 58 V CA -1.140 61.141 62.300 -0.031 0.000 1.026 58 V CB 1.132 32.885 31.823 -0.117 0.000 0.981 58 V HN 0.191 nan 8.190 nan 0.000 0.480 59 P HA 0.089 nan 4.420 nan 0.000 0.269 59 P C 0.884 178.292 177.300 0.180 0.000 1.215 59 P CA -0.087 63.114 63.100 0.168 0.000 0.780 59 P CB 0.475 32.309 31.700 0.223 0.000 0.898 60 S N 2.509 118.262 115.700 0.090 0.000 2.442 60 S HA -0.214 4.256 4.470 0.001 0.000 0.236 60 S C 1.554 176.168 174.600 0.023 0.000 1.007 60 S CA 0.739 58.971 58.200 0.053 0.000 0.965 60 S CB -0.767 62.445 63.200 0.021 0.000 0.773 60 S HN 0.584 nan 8.310 nan 0.000 0.504 61 R N 0.243 120.734 120.500 -0.016 0.000 2.193 61 R HA 0.074 4.414 4.340 0.001 0.000 0.229 61 R C -0.281 175.855 176.300 -0.273 0.000 1.110 61 R CA 0.486 56.487 56.100 -0.165 0.000 0.988 61 R CB -0.694 29.453 30.300 -0.255 0.000 0.871 61 R HN 0.426 nan 8.270 nan 0.000 0.458 62 F N 2.075 121.960 119.950 -0.108 0.000 2.396 62 F HA 0.263 4.790 4.527 0.001 0.000 0.343 62 F C 0.540 176.258 175.800 -0.136 0.000 1.104 62 F CA -0.253 57.657 58.000 -0.151 0.000 1.161 62 F CB 1.531 40.448 39.000 -0.139 0.000 1.146 62 F HN 0.088 nan 8.300 nan 0.000 0.522 63 S N 1.321 117.014 115.700 -0.012 0.000 2.556 63 S HA 0.900 5.371 4.470 0.001 0.000 0.271 63 S C -0.728 173.815 174.600 -0.095 0.000 1.135 63 S CA -0.845 57.334 58.200 -0.034 0.000 0.858 63 S CB 1.704 64.879 63.200 -0.040 0.000 1.114 63 S HN 0.928 nan 8.310 nan 0.000 0.468 64 G N 0.461 109.238 108.800 -0.038 0.000 2.481 64 G HA2 0.761 4.722 3.960 0.001 0.000 0.315 64 G HA3 0.761 4.722 3.960 0.001 0.000 0.315 64 G C -0.726 174.226 174.900 0.088 0.000 1.231 64 G CA -0.573 44.527 45.100 0.001 0.000 0.968 64 G HN 1.540 nan 8.290 nan 0.000 0.482 65 S N -0.999 114.791 115.700 0.149 0.000 2.638 65 S HA 0.960 5.430 4.470 0.001 0.000 0.274 65 S C -0.054 174.670 174.600 0.206 0.000 1.157 65 S CA -0.160 58.123 58.200 0.139 0.000 0.826 65 S CB 1.673 64.907 63.200 0.056 0.000 1.139 65 S HN 2.612 nan 8.310 nan 0.000 0.474 66 G N -0.035 108.819 108.800 0.090 0.000 2.497 66 G HA2 0.454 4.415 3.960 0.001 0.000 0.686 66 G HA3 0.454 4.415 3.960 0.001 0.000 0.686 66 G C -0.574 174.238 174.900 -0.146 0.000 1.288 66 G CA -0.002 45.026 45.100 -0.120 0.000 0.899 66 G HN 2.333 nan 8.290 nan 0.000 0.608 67 S N -1.225 114.189 115.700 -0.476 0.000 2.636 67 S HA 0.978 5.449 4.470 0.001 0.000 0.266 67 S C 1.132 175.521 174.600 -0.353 0.000 1.147 67 S CA 0.681 58.746 58.200 -0.224 0.000 0.815 67 S CB 1.215 64.423 63.200 0.014 0.000 1.119 67 S HN 3.101 nan 8.310 nan 0.000 0.470 68 G N 1.371 110.152 108.800 -0.031 0.000 2.687 68 G HA2 -0.342 3.619 3.960 0.001 0.000 0.303 68 G HA3 -0.342 3.619 3.960 0.001 0.000 0.303 68 G C 0.931 175.843 174.900 0.021 0.000 1.209 68 G CA 1.648 46.733 45.100 -0.025 0.000 0.968 68 G HN 2.275 nan 8.290 nan 0.000 0.549 69 T N -2.561 111.932 114.554 -0.101 0.000 2.975 69 T HA 0.413 4.763 4.350 0.001 0.000 0.257 69 T C 0.094 174.769 174.700 -0.041 0.000 1.003 69 T CA 1.102 63.218 62.100 0.027 0.000 0.932 69 T CB 0.682 69.552 68.868 0.004 0.000 1.087 69 T HN 0.462 nan 8.240 nan 0.000 0.512 70 D N 0.908 121.052 120.400 -0.426 0.000 2.492 70 D HA 0.549 5.190 4.640 0.001 0.000 0.248 70 D C -1.415 174.518 176.300 -0.612 0.000 1.101 70 D CA -0.267 53.549 54.000 -0.306 0.000 0.840 70 D CB 1.572 42.272 40.800 -0.167 0.000 1.209 70 D HN 0.241 nan 8.370 nan 0.000 0.524 71 F N 0.271 120.293 119.950 0.120 0.000 2.588 71 F HA 0.475 5.002 4.527 0.001 0.000 0.314 71 F C 0.598 176.572 175.800 0.290 0.000 1.069 71 F CA -0.785 57.337 58.000 0.204 0.000 0.931 71 F CB 2.374 41.507 39.000 0.221 0.000 1.260 71 F HN 0.029 nan 8.300 nan 0.000 0.465 72 T N 0.395 115.220 114.554 0.452 0.000 2.912 72 T HA 0.709 5.059 4.350 0.001 0.000 0.299 72 T C -1.789 172.893 174.700 -0.030 0.000 1.052 72 T CA -0.732 61.510 62.100 0.237 0.000 0.996 72 T CB 1.723 70.634 68.868 0.072 0.000 1.070 72 T HN 0.620 nan 8.240 nan 0.000 0.465 73 L N 2.373 123.294 121.223 -0.504 0.000 2.322 73 L HA 0.785 5.126 4.340 0.001 0.000 0.281 73 L C -0.518 176.066 176.870 -0.477 0.000 1.014 73 L CA 0.114 54.444 54.840 -0.848 0.000 0.815 73 L CB 1.996 43.026 42.059 -1.714 0.000 1.247 73 L HN 0.969 nan 8.230 nan 0.000 0.421 74 T N 6.184 120.525 114.554 -0.355 0.000 2.824 74 T HA 0.594 4.945 4.350 0.001 0.000 0.282 74 T C -0.347 174.145 174.700 -0.346 0.000 0.993 74 T CA -0.152 61.775 62.100 -0.289 0.000 0.967 74 T CB 1.008 69.761 68.868 -0.192 0.000 0.960 74 T HN 0.414 nan 8.240 nan 0.000 0.441 75 I N 2.827 123.146 120.570 -0.418 0.000 2.355 75 I HA 0.196 4.366 4.170 0.001 0.000 0.288 75 I C 1.545 177.437 176.117 -0.376 0.000 0.999 75 I CA -0.566 60.397 61.300 -0.561 0.000 1.163 75 I CB 1.743 39.308 38.000 -0.725 0.000 1.316 75 I HN 0.763 nan 8.210 nan 0.000 0.454 76 S N 2.820 118.330 115.700 -0.316 0.000 2.402 76 S HA -0.063 4.408 4.470 0.001 0.000 0.229 76 S C 0.894 175.384 174.600 -0.183 0.000 1.021 76 S CA 0.388 58.465 58.200 -0.205 0.000 0.974 76 S CB 0.056 63.162 63.200 -0.157 0.000 0.800 76 S HN 0.605 nan 8.310 nan 0.000 0.484 77 S N 0.225 115.793 115.700 -0.220 0.000 2.446 77 S HA 0.425 4.895 4.470 0.001 0.000 0.230 77 S C -0.717 173.764 174.600 -0.199 0.000 1.051 77 S CA -0.780 57.321 58.200 -0.166 0.000 1.113 77 S CB 0.031 63.162 63.200 -0.115 0.000 1.184 77 S HN 0.415 nan 8.310 nan 0.000 0.435 78 L N 4.238 125.337 121.223 -0.207 0.000 2.525 78 L HA 0.230 4.570 4.340 0.001 0.000 0.278 78 L C 0.753 177.546 176.870 -0.128 0.000 1.218 78 L CA 0.437 55.120 54.840 -0.262 0.000 0.878 78 L CB 0.504 42.371 42.059 -0.320 0.000 1.127 78 L HN 0.637 nan 8.230 nan 0.000 0.492 79 Q N 2.025 121.752 119.800 -0.122 0.000 2.297 79 Q HA 0.294 4.634 4.340 0.001 0.000 0.269 79 Q C 0.849 176.944 176.000 0.158 0.000 1.051 79 Q CA -0.917 54.903 55.803 0.029 0.000 0.869 79 Q CB 2.052 30.802 28.738 0.021 0.000 1.346 79 Q HN 0.556 nan 8.270 nan 0.000 0.457 80 L N 1.154 122.534 121.223 0.261 0.000 2.043 80 L HA -0.260 4.080 4.340 0.001 0.000 0.212 80 L C 2.295 179.386 176.870 0.368 0.000 1.075 80 L CA 1.462 56.529 54.840 0.379 0.000 0.752 80 L CB -0.306 41.854 42.059 0.168 0.000 0.891 80 L HN 0.756 nan 8.230 nan 0.000 0.432 81 E N -0.768 119.554 120.200 0.204 0.000 2.409 81 E HA -0.213 4.138 4.350 0.001 0.000 0.198 81 E C 0.705 177.411 176.600 0.177 0.000 1.024 81 E CA 1.048 57.549 56.400 0.168 0.000 0.861 81 E CB -0.321 29.452 29.700 0.122 0.000 0.788 81 E HN 0.530 nan 8.360 nan 0.000 0.521 82 D N 0.404 120.877 120.400 0.122 0.000 2.348 82 D HA 0.032 4.672 4.640 0.001 0.000 0.211 82 D C -0.253 176.065 176.300 0.030 0.000 0.998 82 D CA 0.134 54.190 54.000 0.093 0.000 0.873 82 D CB -0.293 40.433 40.800 -0.122 0.000 0.925 82 D HN 0.137 nan 8.370 nan 0.000 0.524 83 F N 1.368 121.413 119.950 0.158 0.000 2.490 83 F HA 0.405 4.932 4.527 0.001 0.000 0.357 83 F C 0.923 176.781 175.800 0.098 0.000 1.166 83 F CA -0.241 57.842 58.000 0.138 0.000 1.116 83 F CB 0.286 39.336 39.000 0.083 0.000 1.171 83 F HN -0.167 nan 8.300 nan 0.000 0.576 84 A N 1.761 124.691 122.820 0.184 0.000 2.493 84 A HA 0.760 5.081 4.320 0.001 0.000 0.300 84 A C -0.786 176.725 177.584 -0.122 0.000 1.152 84 A CA -0.856 51.164 52.037 -0.028 0.000 0.643 84 A CB 0.725 19.600 19.000 -0.207 0.000 1.316 84 A HN 0.277 nan 8.150 nan 0.000 0.469 85 T N 0.704 115.104 114.554 -0.257 0.000 2.867 85 T HA 0.640 4.990 4.350 0.001 0.000 0.282 85 T C -1.470 172.915 174.700 -0.525 0.000 1.000 85 T CA 0.383 62.320 62.100 -0.272 0.000 1.042 85 T CB 0.338 69.076 68.868 -0.217 0.000 0.973 85 T HN 0.343 nan 8.240 nan 0.000 0.465 86 Y N 1.195 121.423 120.300 -0.120 0.000 2.376 86 Y HA 0.544 5.094 4.550 0.001 0.000 0.340 86 Y C -0.783 175.113 175.900 -0.006 0.000 0.965 86 Y CA -1.070 57.064 58.100 0.057 0.000 1.078 86 Y CB 1.394 39.943 38.460 0.149 0.000 1.193 86 Y HN 0.575 nan 8.280 nan 0.000 0.452 87 Y N 1.739 122.339 120.300 0.500 0.000 2.409 87 Y HA 0.519 5.069 4.550 0.001 0.000 0.343 87 Y C 0.202 176.276 175.900 0.290 0.000 0.973 87 Y CA -1.461 56.875 58.100 0.393 0.000 1.064 87 Y CB 1.318 40.002 38.460 0.372 0.000 1.207 87 Y HN 0.782 nan 8.280 nan 0.000 0.452 88 c N 2.235 120.830 118.600 -0.007 0.000 2.443 88 c HA 0.780 5.350 4.570 0.001 0.000 0.369 88 c C -0.450 173.493 174.090 -0.245 0.000 1.241 88 c CA -0.479 55.450 56.329 -0.666 0.000 2.413 88 c CB 1.265 42.996 42.510 -1.298 0.000 2.451 88 c HN 0.865 nan 8.230 nan 0.000 0.595 89 Q N 1.717 121.284 119.800 -0.389 0.000 2.313 89 Q HA 0.224 4.565 4.340 0.001 0.000 0.260 89 Q C -1.681 174.101 176.000 -0.363 0.000 0.972 89 Q CA -0.027 55.519 55.803 -0.427 0.000 0.886 89 Q CB 2.033 30.470 28.738 -0.503 0.000 1.373 89 Q HN 0.982 nan 8.270 nan 0.000 0.416 90 Q N 2.229 121.834 119.800 -0.325 0.000 2.267 90 Q HA 0.302 4.643 4.340 0.001 0.000 0.255 90 Q C -0.511 175.423 176.000 -0.110 0.000 0.923 90 Q CA 0.305 55.991 55.803 -0.195 0.000 0.925 90 Q CB 1.123 29.770 28.738 -0.151 0.000 1.195 90 Q HN 0.719 nan 8.270 nan 0.000 0.417 91 S N 3.142 118.855 115.700 0.022 0.000 2.663 91 S HA 0.047 4.517 4.470 0.001 0.000 0.243 91 S C 0.961 175.625 174.600 0.106 0.000 1.009 91 S CA -0.432 57.819 58.200 0.085 0.000 0.988 91 S CB -0.208 63.081 63.200 0.147 0.000 0.896 91 S HN 0.678 nan 8.310 nan 0.000 0.502 92 Y N 3.694 123.926 120.300 -0.114 0.000 2.200 92 Y HA 0.019 4.570 4.550 0.001 0.000 0.290 92 Y C 1.288 176.989 175.900 -0.332 0.000 1.137 92 Y CA 1.389 59.227 58.100 -0.436 0.000 1.163 92 Y CB -0.034 38.248 38.460 -0.296 0.000 0.988 92 Y HN 0.567 nan 8.280 nan 0.000 0.518 93 S N -1.584 114.090 115.700 -0.042 0.000 2.998 93 S HA 0.384 4.855 4.470 0.001 0.000 0.307 93 S C -0.027 174.544 174.600 -0.048 0.000 1.063 93 S CA -0.340 57.811 58.200 -0.081 0.000 0.895 93 S CB 0.563 63.762 63.200 -0.002 0.000 1.362 93 S HN 0.281 nan 8.310 nan 0.000 0.657 94 T N 1.001 115.534 114.554 -0.035 0.000 2.940 94 T HA 0.385 4.735 4.350 0.001 0.000 0.309 94 T C -2.501 172.183 174.700 -0.026 0.000 1.056 94 T CA -0.906 61.179 62.100 -0.025 0.000 1.137 94 T CB -0.546 68.314 68.868 -0.014 0.000 0.976 94 T HN 0.540 nan 8.240 nan 0.000 0.547 95 P HA 0.228 nan 4.420 nan 0.000 0.268 95 P C -0.495 176.754 177.300 -0.085 0.000 1.205 95 P CA -0.299 62.737 63.100 -0.107 0.000 0.771 95 P CB 0.618 32.242 31.700 -0.128 0.000 0.858 96 S N 1.394 116.990 115.700 -0.174 0.000 2.569 96 S HA 0.761 5.232 4.470 0.001 0.000 0.280 96 S C -0.998 173.465 174.600 -0.229 0.000 1.111 96 S CA -0.725 57.437 58.200 -0.063 0.000 0.887 96 S CB 1.063 64.260 63.200 -0.006 0.000 1.095 96 S HN 0.218 nan 8.310 nan 0.000 0.476 97 F N 0.479 120.406 119.950 -0.039 0.000 2.556 97 F HA 0.735 5.262 4.527 0.001 0.000 0.327 97 F C 1.237 177.052 175.800 0.025 0.000 1.059 97 F CA -0.498 57.487 58.000 -0.025 0.000 0.953 97 F CB 1.693 40.643 39.000 -0.083 0.000 1.227 97 F HN 0.964 nan 8.300 nan 0.000 0.478 98 G N 0.428 109.379 108.800 0.251 0.000 2.634 98 G HA2 0.224 4.185 3.960 0.001 0.000 0.255 98 G HA3 0.224 4.185 3.960 0.001 0.000 0.255 98 G C 0.417 175.520 174.900 0.338 0.000 1.205 98 G CA -0.454 44.779 45.100 0.221 0.000 0.884 98 G HN 0.652 nan 8.290 nan 0.000 0.549 99 Q N -0.070 119.878 119.800 0.247 0.000 2.472 99 Q HA 0.235 4.575 4.340 0.001 0.000 0.208 99 Q C 0.809 176.963 176.000 0.256 0.000 0.958 99 Q CA 0.880 56.831 55.803 0.246 0.000 0.932 99 Q CB -0.386 28.442 28.738 0.150 0.000 1.007 99 Q HN 1.842 nan 8.270 nan 0.000 0.508 100 G N 0.154 109.049 108.800 0.158 0.000 2.675 100 G HA2 -0.123 3.837 3.960 0.001 0.000 0.686 100 G HA3 -0.123 3.837 3.960 0.001 0.000 0.686 100 G C -0.984 173.879 174.900 -0.062 0.000 1.215 100 G CA -0.313 44.639 45.100 -0.246 0.000 0.777 100 G HN 0.187 nan 8.290 nan 0.000 0.638 101 T N 1.745 116.272 114.554 -0.045 0.000 2.847 101 T HA 0.512 4.863 4.350 0.001 0.000 0.291 101 T C 0.195 174.946 174.700 0.085 0.000 0.998 101 T CA -0.555 61.588 62.100 0.072 0.000 0.967 101 T CB 1.507 70.466 68.868 0.152 0.000 0.954 101 T HN 0.699 nan 8.240 nan 0.000 0.441 102 K N 3.281 123.726 120.400 0.076 0.000 2.248 102 K HA 0.522 4.842 4.320 0.001 0.000 0.281 102 K C -0.826 175.875 176.600 0.169 0.000 1.054 102 K CA -0.503 55.847 56.287 0.104 0.000 0.903 102 K CB 0.559 33.110 32.500 0.084 0.000 1.077 102 K HN 0.323 nan 8.250 nan 0.000 0.474 103 V N 4.624 124.678 119.914 0.233 0.000 2.347 103 V HA 0.284 4.405 4.120 0.001 0.000 0.280 103 V C -0.279 176.081 176.094 0.443 0.000 1.021 103 V CA -0.613 61.853 62.300 0.276 0.000 0.847 103 V CB 1.149 33.102 31.823 0.217 0.000 0.990 103 V HN 0.856 nan 8.190 nan 0.000 0.444 104 E N 3.241 123.705 120.200 0.439 0.000 2.299 104 E HA 0.634 4.984 4.350 0.001 0.000 0.260 104 E C -0.986 175.787 176.600 0.287 0.000 0.944 104 E CA -0.967 55.666 56.400 0.389 0.000 0.815 104 E CB 2.504 32.382 29.700 0.297 0.000 1.252 104 E HN 0.564 nan 8.360 nan 0.000 0.418 105 I N 1.713 122.171 120.570 -0.187 0.000 2.395 105 I HA 0.179 4.349 4.170 0.001 0.000 0.289 105 I C 0.312 176.345 176.117 -0.139 0.000 1.023 105 I CA -0.249 60.780 61.300 -0.452 0.000 1.350 105 I CB 0.644 38.153 38.000 -0.819 0.000 1.409 105 I HN 0.139 nan 8.210 nan 0.000 0.507 106 K N 7.373 127.731 120.400 -0.070 0.000 2.234 106 K HA 0.495 4.816 4.320 0.001 0.000 0.282 106 K C -0.454 175.960 176.600 -0.309 0.000 1.039 106 K CA -0.442 55.794 56.287 -0.084 0.000 0.928 106 K CB 0.928 33.463 32.500 0.058 0.000 1.039 106 K HN 0.730 nan 8.250 nan 0.000 0.470 107 R N 0.435 120.565 120.500 -0.617 0.000 2.810 107 R HA 0.360 4.701 4.340 0.001 0.000 0.266 107 R C -0.926 175.183 176.300 -0.318 0.000 1.061 107 R CA -0.957 54.865 56.100 -0.464 0.000 0.943 107 R CB 0.284 30.268 30.300 -0.527 0.000 1.237 107 R HN 0.241 nan 8.270 nan 0.000 0.459 108 T N 1.207 115.674 114.554 -0.144 0.000 2.928 108 T HA 0.102 4.453 4.350 0.001 0.000 0.305 108 T C 0.321 175.088 174.700 0.112 0.000 1.035 108 T CA -0.327 61.772 62.100 -0.002 0.000 1.145 108 T CB 0.561 69.431 68.868 0.004 0.000 0.963 108 T HN 0.301 nan 8.240 nan 0.000 0.545 109 V N 2.820 122.863 119.914 0.216 0.000 2.584 109 V HA 0.300 4.421 4.120 0.001 0.000 0.303 109 V C 0.636 176.883 176.094 0.254 0.000 1.035 109 V CA 0.034 62.520 62.300 0.311 0.000 1.172 109 V CB -0.252 31.702 31.823 0.219 0.000 0.896 109 V HN 1.054 nan 8.190 nan 0.000 0.486 110 A N 5.029 128.046 122.820 0.327 0.000 2.343 110 A HA 0.840 5.161 4.320 0.001 0.000 0.308 110 A C 0.060 177.778 177.584 0.223 0.000 1.092 110 A CA -0.235 51.939 52.037 0.229 0.000 0.751 110 A CB 1.336 20.448 19.000 0.187 0.000 1.203 110 A HN 1.310 nan 8.150 nan 0.000 0.452 111 A N 4.178 127.082 122.820 0.140 0.000 2.425 111 A HA 0.668 4.989 4.320 0.001 0.000 0.249 111 A C -2.207 175.375 177.584 -0.004 0.000 1.084 111 A CA -1.193 50.873 52.037 0.048 0.000 0.781 111 A CB -0.366 18.668 19.000 0.057 0.000 1.019 111 A HN 0.608 nan 8.150 nan 0.000 0.490 112 P HA 0.209 nan 4.420 nan 0.000 0.274 112 P C -0.460 176.822 177.300 -0.032 0.000 1.231 112 P CA -0.139 62.943 63.100 -0.032 0.000 0.790 112 P CB 0.897 32.432 31.700 -0.274 0.000 0.951 113 S N 0.551 116.274 115.700 0.037 0.000 2.508 113 S HA 0.435 4.906 4.470 0.001 0.000 0.284 113 S C -0.078 174.442 174.600 -0.134 0.000 1.192 113 S CA -0.576 57.585 58.200 -0.065 0.000 1.070 113 S CB 0.749 63.988 63.200 0.065 0.000 1.004 113 S HN 0.203 nan 8.310 nan 0.000 0.493 114 V N 3.912 123.575 119.914 -0.417 0.000 2.495 114 V HA 0.621 4.741 4.120 0.001 0.000 0.298 114 V C -1.064 174.639 176.094 -0.651 0.000 1.031 114 V CA -0.639 61.466 62.300 -0.325 0.000 0.871 114 V CB 0.956 32.642 31.823 -0.227 0.000 0.988 114 V HN 0.792 nan 8.190 nan 0.000 0.432 115 F N 3.863 123.787 119.950 -0.043 0.000 2.576 115 F HA 0.687 5.215 4.527 0.001 0.000 0.313 115 F C -0.231 175.465 175.800 -0.174 0.000 1.078 115 F CA -0.635 57.275 58.000 -0.150 0.000 0.921 115 F CB 2.086 40.989 39.000 -0.162 0.000 1.232 115 F HN 0.321 nan 8.300 nan 0.000 0.459 116 I N 2.322 122.816 120.570 -0.126 0.000 2.569 116 I HA 0.575 4.745 4.170 0.001 0.000 0.296 116 I C -1.729 174.195 176.117 -0.321 0.000 1.028 116 I CA -0.725 60.571 61.300 -0.007 0.000 1.082 116 I CB 1.529 39.657 38.000 0.212 0.000 1.264 116 I HN 0.458 nan 8.210 nan 0.000 0.429 117 F N 7.154 127.216 119.950 0.186 0.000 2.507 117 F HA 0.531 5.058 4.527 0.001 0.000 0.328 117 F C -2.263 173.463 175.800 -0.122 0.000 1.136 117 F CA -2.174 55.826 58.000 -0.001 0.000 0.930 117 F CB 1.333 40.341 39.000 0.014 0.000 1.166 117 F HN 0.244 nan 8.300 nan 0.000 0.436 118 P HA 0.154 nan 4.420 nan 0.000 0.272 118 P C -2.508 174.676 177.300 -0.194 0.000 1.240 118 P CA -1.186 61.606 63.100 -0.514 0.000 0.791 118 P CB -0.206 30.986 31.700 -0.848 0.000 0.978 119 P HA -0.022 nan 4.420 nan 0.000 0.267 119 P C -0.046 177.147 177.300 -0.180 0.000 1.200 119 P CA 0.293 63.235 63.100 -0.263 0.000 0.772 119 P CB 0.108 31.506 31.700 -0.504 0.000 0.855 120 S N 0.975 116.596 115.700 -0.132 0.000 2.585 120 S HA 0.090 4.561 4.470 0.001 0.000 0.273 120 S C 0.899 175.451 174.600 -0.079 0.000 1.339 120 S CA -0.407 57.739 58.200 -0.089 0.000 1.028 120 S CB 0.436 63.591 63.200 -0.076 0.000 0.906 120 S HN 0.363 nan 8.310 nan 0.000 0.528 121 D N 0.808 121.180 120.400 -0.047 0.000 2.178 121 D HA -0.114 4.527 4.640 0.001 0.000 0.201 121 D C 1.672 177.953 176.300 -0.030 0.000 0.980 121 D CA 1.233 55.217 54.000 -0.026 0.000 0.842 121 D CB -0.167 40.628 40.800 -0.009 0.000 0.948 121 D HN 0.865 nan 8.370 nan 0.000 0.472 122 E N 0.738 120.916 120.200 -0.037 0.000 2.051 122 E HA -0.207 4.143 4.350 0.001 0.000 0.192 122 E C 2.032 178.605 176.600 -0.044 0.000 0.991 122 E CA 0.755 57.133 56.400 -0.035 0.000 0.799 122 E CB 0.068 29.746 29.700 -0.037 0.000 0.748 122 E HN 0.218 nan 8.360 nan 0.000 0.449 123 Q N 0.285 120.048 119.800 -0.062 0.000 2.135 123 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 123 Q C 2.195 178.153 176.000 -0.070 0.000 0.981 123 Q CA 1.145 56.904 55.803 -0.073 0.000 0.856 123 Q CB -0.039 28.638 28.738 -0.102 0.000 0.902 123 Q HN 0.361 nan 8.270 nan 0.000 0.425 124 L N 0.380 121.561 121.223 -0.070 0.000 2.549 124 L HA -0.115 4.225 4.340 0.001 0.000 0.229 124 L C 2.066 178.925 176.870 -0.019 0.000 1.158 124 L CA 0.589 55.400 54.840 -0.048 0.000 0.842 124 L CB -0.190 41.853 42.059 -0.028 0.000 0.952 124 L HN 0.127 nan 8.230 nan 0.000 0.452 125 K N 0.145 120.533 120.400 -0.021 0.000 2.152 125 K HA -0.110 4.210 4.320 0.001 0.000 0.206 125 K C 1.470 178.062 176.600 -0.014 0.000 1.048 125 K CA 1.135 57.414 56.287 -0.013 0.000 0.933 125 K CB -0.094 32.397 32.500 -0.015 0.000 0.721 125 K HN 0.434 nan 8.250 nan 0.000 0.447 126 S N -1.033 114.654 115.700 -0.022 0.000 2.632 126 S HA 0.198 4.669 4.470 0.001 0.000 0.267 126 S C 1.249 175.839 174.600 -0.016 0.000 1.193 126 S CA -0.361 57.826 58.200 -0.021 0.000 1.003 126 S CB 1.280 64.462 63.200 -0.030 0.000 1.073 126 S HN 0.181 nan 8.310 nan 0.000 0.553 127 G N -0.172 108.620 108.800 -0.014 0.000 3.088 127 G HA2 0.356 4.317 3.960 0.001 0.000 0.217 127 G HA3 0.356 4.317 3.960 0.001 0.000 0.217 127 G C 0.358 175.252 174.900 -0.010 0.000 1.159 127 G CA 0.410 45.507 45.100 -0.005 0.000 0.760 127 G HN 1.062 nan 8.290 nan 0.000 0.550 128 T N -2.750 111.785 114.554 -0.031 0.000 2.907 128 T HA 0.753 5.104 4.350 0.001 0.000 0.292 128 T C -0.750 173.891 174.700 -0.099 0.000 1.043 128 T CA -0.561 61.510 62.100 -0.048 0.000 1.003 128 T CB 2.559 71.399 68.868 -0.046 0.000 1.084 128 T HN 0.468 nan 8.240 nan 0.000 0.483 129 A N 1.564 124.300 122.820 -0.139 0.000 2.343 129 A HA 0.738 5.058 4.320 0.001 0.000 0.308 129 A C -0.234 177.207 177.584 -0.238 0.000 1.092 129 A CA -0.846 51.023 52.037 -0.280 0.000 0.751 129 A CB 1.362 20.054 19.000 -0.513 0.000 1.203 129 A HN 0.828 nan 8.150 nan 0.000 0.452 130 S N 0.949 116.513 115.700 -0.228 0.000 2.449 130 S HA 0.590 5.061 4.470 0.001 0.000 0.310 130 S C -0.359 174.142 174.600 -0.164 0.000 1.096 130 S CA -0.545 57.552 58.200 -0.171 0.000 1.095 130 S CB 1.430 64.562 63.200 -0.113 0.000 1.007 130 S HN 0.652 nan 8.310 nan 0.000 0.474 131 V N 3.454 123.273 119.914 -0.157 0.000 2.384 131 V HA 0.481 4.601 4.120 0.001 0.000 0.287 131 V C -0.289 175.866 176.094 0.102 0.000 1.020 131 V CA -0.745 61.543 62.300 -0.020 0.000 0.850 131 V CB 1.359 33.155 31.823 -0.046 0.000 0.987 131 V HN 0.670 nan 8.190 nan 0.000 0.436 132 V N 3.811 123.920 119.914 0.325 0.000 2.435 132 V HA 0.431 4.551 4.120 0.001 0.000 0.290 132 V C -0.090 176.388 176.094 0.640 0.000 1.030 132 V CA -0.429 62.129 62.300 0.430 0.000 0.881 132 V CB 1.743 33.738 31.823 0.287 0.000 0.983 132 V HN 1.029 nan 8.190 nan 0.000 0.445 133 c N 6.832 125.804 118.600 0.621 0.000 2.379 133 c HA 0.807 5.378 4.570 0.001 0.000 0.323 133 c C -0.610 173.672 174.090 0.320 0.000 1.262 133 c CA -0.596 55.965 56.329 0.388 0.000 1.581 133 c CB 0.609 43.166 42.510 0.079 0.000 2.221 133 c HN 0.842 nan 8.230 nan 0.000 0.497 134 L N 6.672 128.090 121.223 0.324 0.000 2.333 134 L HA 0.776 5.117 4.340 0.001 0.000 0.280 134 L C -1.316 175.718 176.870 0.273 0.000 1.004 134 L CA -0.164 54.879 54.840 0.337 0.000 0.820 134 L CB 1.390 43.726 42.059 0.462 0.000 1.247 134 L HN 0.571 nan 8.230 nan 0.000 0.416 135 L N 5.162 126.523 121.223 0.230 0.000 2.298 135 L HA 0.535 4.876 4.340 0.001 0.000 0.284 135 L C -0.396 176.710 176.870 0.393 0.000 1.013 135 L CA -0.112 54.839 54.840 0.185 0.000 0.824 135 L CB 1.093 43.119 42.059 -0.055 0.000 1.221 135 L HN 0.597 nan 8.230 nan 0.000 0.418 136 N N 3.218 122.138 118.700 0.367 0.000 2.392 136 N HA 0.393 5.134 4.740 0.001 0.000 0.283 136 N C -0.775 174.915 175.510 0.300 0.000 1.003 136 N CA -0.282 52.969 53.050 0.335 0.000 0.892 136 N CB 0.866 39.555 38.487 0.337 0.000 1.193 136 N HN 0.411 nan 8.380 nan 0.000 0.487 137 N N 1.914 120.719 118.700 0.175 0.000 2.648 137 N HA -0.216 4.524 4.740 0.001 0.000 0.265 137 N C -1.340 174.246 175.510 0.126 0.000 1.100 137 N CA 0.860 53.949 53.050 0.065 0.000 0.715 137 N CB -1.441 37.088 38.487 0.071 0.000 0.881 137 N HN 0.475 nan 8.380 nan 0.000 0.548 138 F N -1.144 118.839 119.950 0.056 0.000 2.579 138 F HA 0.830 5.358 4.527 0.001 0.000 0.324 138 F C -0.539 175.398 175.800 0.228 0.000 1.058 138 F CA -1.337 56.667 58.000 0.008 0.000 0.944 138 F CB 1.416 40.241 39.000 -0.293 0.000 1.245 138 F HN 0.045 nan 8.300 nan 0.000 0.477 139 Y N 2.359 122.856 120.300 0.329 0.000 2.482 139 Y HA 0.558 5.109 4.550 0.001 0.000 0.334 139 Y C -2.926 173.264 175.900 0.484 0.000 1.091 139 Y CA -2.257 56.065 58.100 0.370 0.000 1.027 139 Y CB 2.656 41.226 38.460 0.183 0.000 1.306 139 Y HN 0.516 nan 8.280 nan 0.000 0.446 140 P HA 0.232 nan 4.420 nan 0.000 0.289 140 P C -0.026 177.235 177.300 -0.064 0.000 1.299 140 P CA -0.115 62.481 63.100 -0.841 0.000 0.766 140 P CB 1.233 32.533 31.700 -0.666 0.000 1.226 141 R N -0.093 120.222 120.500 -0.308 0.000 2.092 141 R HA -0.092 4.249 4.340 0.001 0.000 0.231 141 R C 1.029 177.367 176.300 0.063 0.000 1.119 141 R CA 0.842 56.774 56.100 -0.279 0.000 0.970 141 R CB -0.369 29.451 30.300 -0.800 0.000 0.864 141 R HN 0.517 nan 8.270 nan 0.000 0.440 142 E N 0.393 120.574 120.200 -0.033 0.000 2.493 142 E HA 0.113 4.463 4.350 0.001 0.000 0.255 142 E C -1.524 175.096 176.600 0.033 0.000 0.999 142 E CA 0.264 56.649 56.400 -0.026 0.000 0.934 142 E CB 0.589 30.237 29.700 -0.087 0.000 0.940 142 E HN 0.408 nan 8.360 nan 0.000 0.473 143 A N 4.887 127.712 122.820 0.007 0.000 2.547 143 A HA 0.436 4.757 4.320 0.001 0.000 0.297 143 A C -1.305 176.240 177.584 -0.064 0.000 1.056 143 A CA -0.839 51.170 52.037 -0.046 0.000 0.688 143 A CB 1.617 20.481 19.000 -0.227 0.000 1.282 143 A HN 0.581 nan 8.150 nan 0.000 0.400 144 K N 1.437 121.789 120.400 -0.080 0.000 2.323 144 K HA 0.685 5.006 4.320 0.001 0.000 0.259 144 K C -1.649 174.890 176.600 -0.101 0.000 0.947 144 K CA -0.422 55.823 56.287 -0.069 0.000 0.819 144 K CB 1.697 34.162 32.500 -0.060 0.000 1.109 144 K HN 0.467 nan 8.250 nan 0.000 0.429 145 V N 5.008 124.868 119.914 -0.090 0.000 2.376 145 V HA 0.278 4.398 4.120 0.001 0.000 0.287 145 V C -0.707 175.300 176.094 -0.145 0.000 1.015 145 V CA -0.795 61.410 62.300 -0.159 0.000 0.834 145 V CB 1.398 33.135 31.823 -0.144 0.000 1.001 145 V HN 0.793 nan 8.190 nan 0.000 0.428 146 Q N 3.242 122.923 119.800 -0.198 0.000 2.282 146 Q HA 0.434 4.775 4.340 0.001 0.000 0.260 146 Q C -1.438 174.432 176.000 -0.216 0.000 0.964 146 Q CA -0.483 55.251 55.803 -0.116 0.000 0.880 146 Q CB 2.725 31.424 28.738 -0.065 0.000 1.286 146 Q HN 0.704 nan 8.270 nan 0.000 0.445 147 W N 2.085 123.389 121.300 0.006 0.000 2.469 147 W HA 0.388 5.048 4.660 0.001 0.000 0.320 147 W C 0.068 176.573 176.519 -0.022 0.000 1.086 147 W CA -0.428 56.924 57.345 0.013 0.000 1.211 147 W CB 1.237 30.723 29.460 0.043 0.000 1.298 147 W HN 0.205 nan 8.180 nan 0.000 0.525 148 K N 2.423 122.951 120.400 0.214 0.000 2.426 148 K HA 0.572 4.892 4.320 0.001 0.000 0.254 148 K C -1.382 175.201 176.600 -0.028 0.000 0.936 148 K CA -0.907 55.411 56.287 0.051 0.000 0.801 148 K CB 2.317 34.802 32.500 -0.025 0.000 1.139 148 K HN 0.154 nan 8.250 nan 0.000 0.424 149 V N 3.553 123.372 119.914 -0.159 0.000 2.378 149 V HA 0.094 4.215 4.120 0.001 0.000 0.288 149 V C -0.290 175.534 176.094 -0.449 0.000 1.016 149 V CA -0.627 61.415 62.300 -0.430 0.000 0.840 149 V CB 1.331 32.888 31.823 -0.444 0.000 0.994 149 V HN 0.878 nan 8.190 nan 0.000 0.431 150 D N 4.420 124.555 120.400 -0.442 0.000 2.737 150 D HA -0.223 4.418 4.640 0.001 0.000 0.233 150 D C 1.080 177.268 176.300 -0.187 0.000 1.155 150 D CA 1.344 55.182 54.000 -0.270 0.000 0.667 150 D CB -0.745 39.925 40.800 -0.216 0.000 1.060 150 D HN 0.865 nan 8.370 nan 0.000 0.427 151 N N -2.260 116.340 118.700 -0.167 0.000 2.909 151 N HA -0.241 4.500 4.740 0.001 0.000 0.242 151 N C -0.263 175.188 175.510 -0.098 0.000 0.975 151 N CA 1.279 54.262 53.050 -0.110 0.000 0.921 151 N CB -1.054 37.382 38.487 -0.086 0.000 1.112 151 N HN 0.586 nan 8.380 nan 0.000 0.581 152 A N 0.590 123.333 122.820 -0.129 0.000 2.320 152 A HA 0.533 4.854 4.320 0.001 0.000 0.287 152 A C 0.332 177.876 177.584 -0.067 0.000 1.181 152 A CA -0.456 51.520 52.037 -0.103 0.000 0.831 152 A CB 0.557 19.472 19.000 -0.142 0.000 1.102 152 A HN 0.347 nan 8.150 nan 0.000 0.513 153 L N 2.554 123.757 121.223 -0.032 0.000 2.410 153 L HA 0.217 4.557 4.340 0.001 0.000 0.273 153 L C 0.087 176.970 176.870 0.022 0.000 1.152 153 L CA 0.666 55.510 54.840 0.005 0.000 0.855 153 L CB 0.473 42.534 42.059 0.004 0.000 1.129 153 L HN 0.684 nan 8.230 nan 0.000 0.463 154 Q N 3.315 123.159 119.800 0.073 0.000 2.214 154 Q HA 0.662 5.002 4.340 0.001 0.000 0.251 154 Q C -0.758 175.294 176.000 0.086 0.000 0.936 154 Q CA -0.362 55.488 55.803 0.078 0.000 0.894 154 Q CB 1.819 30.631 28.738 0.123 0.000 1.252 154 Q HN 0.810 nan 8.270 nan 0.000 0.448 155 S N -2.124 113.610 115.700 0.057 0.000 2.537 155 S HA 0.644 5.115 4.470 0.001 0.000 0.271 155 S C 0.413 175.036 174.600 0.038 0.000 1.148 155 S CA -0.179 58.054 58.200 0.055 0.000 0.868 155 S CB 1.605 64.831 63.200 0.043 0.000 1.115 155 S HN 0.927 nan 8.310 nan 0.000 0.461 156 G N 2.056 110.880 108.800 0.039 0.000 2.184 156 G HA2 -0.309 3.651 3.960 0.001 0.000 0.264 156 G HA3 -0.309 3.651 3.960 0.001 0.000 0.264 156 G C 0.210 175.120 174.900 0.017 0.000 0.975 156 G CA 0.537 45.653 45.100 0.027 0.000 0.642 156 G HN 1.553 nan 8.290 nan 0.000 0.536 157 N N -0.066 118.639 118.700 0.008 0.000 2.291 157 N HA 0.360 5.101 4.740 0.001 0.000 0.244 157 N C 0.129 175.602 175.510 -0.062 0.000 1.216 157 N CA 0.650 53.686 53.050 -0.024 0.000 0.879 157 N CB 0.264 38.733 38.487 -0.031 0.000 1.167 157 N HN 0.962 nan 8.380 nan 0.000 0.515 158 S N -1.017 114.673 115.700 -0.015 0.000 2.549 158 S HA 0.584 5.055 4.470 0.001 0.000 0.280 158 S C -0.933 173.702 174.600 0.058 0.000 1.109 158 S CA -0.723 57.475 58.200 -0.003 0.000 0.905 158 S CB 2.483 65.729 63.200 0.076 0.000 1.081 158 S HN 0.131 nan 8.310 nan 0.000 0.477 159 Q N 0.652 120.493 119.800 0.070 0.000 2.375 159 Q HA 0.482 4.822 4.340 0.001 0.000 0.271 159 Q C -1.081 174.988 176.000 0.115 0.000 1.074 159 Q CA -0.647 55.203 55.803 0.079 0.000 0.808 159 Q CB 2.531 31.298 28.738 0.049 0.000 1.327 159 Q HN 0.743 nan 8.270 nan 0.000 0.441 160 E N 0.565 120.830 120.200 0.108 0.000 2.222 160 E HA 0.580 4.931 4.350 0.001 0.000 0.267 160 E C -1.148 175.512 176.600 0.099 0.000 0.963 160 E CA -0.560 55.912 56.400 0.120 0.000 0.837 160 E CB 2.187 31.955 29.700 0.113 0.000 1.183 160 E HN 0.295 nan 8.360 nan 0.000 0.403 161 S N 1.123 116.890 115.700 0.111 0.000 2.614 161 S HA 0.379 4.850 4.470 0.001 0.000 0.275 161 S C -1.438 173.233 174.600 0.118 0.000 1.161 161 S CA -0.654 57.604 58.200 0.097 0.000 0.969 161 S CB 1.059 64.308 63.200 0.081 0.000 1.059 161 S HN 0.222 nan 8.310 nan 0.000 0.482 162 V N 4.339 124.319 119.914 0.110 0.000 2.459 162 V HA 0.565 4.686 4.120 0.001 0.000 0.295 162 V C 0.801 176.970 176.094 0.124 0.000 1.029 162 V CA -0.759 61.621 62.300 0.133 0.000 0.874 162 V CB 1.628 33.518 31.823 0.111 0.000 0.985 162 V HN 0.994 nan 8.190 nan 0.000 0.438 163 T N 1.303 115.936 114.554 0.131 0.000 2.856 163 T HA 0.285 4.635 4.350 0.001 0.000 0.306 163 T C 0.081 174.874 174.700 0.156 0.000 1.062 163 T CA -0.629 61.533 62.100 0.103 0.000 1.083 163 T CB 0.753 69.655 68.868 0.057 0.000 0.984 163 T HN 0.602 nan 8.240 nan 0.000 0.542 164 E N 0.938 121.197 120.200 0.098 0.000 2.408 164 E HA 0.055 4.406 4.350 0.001 0.000 0.259 164 E C 0.324 176.903 176.600 -0.035 0.000 1.110 164 E CA -0.174 56.284 56.400 0.096 0.000 0.929 164 E CB 0.416 30.149 29.700 0.054 0.000 0.971 164 E HN 0.712 nan 8.360 nan 0.000 0.438 165 Q N 1.531 121.241 119.800 -0.151 0.000 2.283 165 Q HA -0.105 4.235 4.340 0.001 0.000 0.301 165 Q C 0.001 175.827 176.000 -0.291 0.000 1.063 165 Q CA 0.368 55.875 55.803 -0.493 0.000 0.952 165 Q CB 0.465 28.939 28.738 -0.440 0.000 1.166 165 Q HN 0.324 nan 8.270 nan 0.000 0.381 166 D N 1.394 121.608 120.400 -0.310 0.000 2.488 166 D HA -0.072 4.568 4.640 0.001 0.000 0.238 166 D C 0.684 176.884 176.300 -0.167 0.000 1.138 166 D CA 0.515 54.400 54.000 -0.191 0.000 0.873 166 D CB 1.012 41.708 40.800 -0.175 0.000 1.183 166 D HN 0.705 nan 8.370 nan 0.000 0.458 167 S N 3.726 119.358 115.700 -0.113 0.000 2.406 167 S HA -0.136 4.334 4.470 0.001 0.000 0.228 167 S C 1.529 176.072 174.600 -0.096 0.000 1.020 167 S CA 0.714 58.857 58.200 -0.095 0.000 0.965 167 S CB 0.142 63.307 63.200 -0.058 0.000 0.798 167 S HN 0.507 nan 8.310 nan 0.000 0.488 168 K N 1.529 121.875 120.400 -0.090 0.000 2.020 168 K HA 0.013 4.334 4.320 0.001 0.000 0.206 168 K C 1.596 178.135 176.600 -0.102 0.000 1.038 168 K CA 1.416 57.655 56.287 -0.080 0.000 0.947 168 K CB -0.216 32.248 32.500 -0.060 0.000 0.744 168 K HN 0.581 nan 8.250 nan 0.000 0.442 169 D N -1.025 119.306 120.400 -0.115 0.000 2.369 169 D HA 0.067 4.707 4.640 0.001 0.000 0.211 169 D C -0.065 176.126 176.300 -0.181 0.000 1.077 169 D CA 0.022 53.947 54.000 -0.125 0.000 0.842 169 D CB 0.574 41.320 40.800 -0.090 0.000 0.947 169 D HN -0.043 nan 8.370 nan 0.000 0.509 170 S N -1.051 114.512 115.700 -0.228 0.000 3.270 170 S HA -0.208 4.263 4.470 0.001 0.000 0.293 170 S C 0.653 175.038 174.600 -0.358 0.000 1.278 170 S CA 1.103 59.113 58.200 -0.317 0.000 1.038 170 S CB -2.691 60.301 63.200 -0.346 0.000 1.218 170 S HN 0.849 nan 8.310 nan 0.000 0.659 171 T N -0.879 113.503 114.554 -0.288 0.000 2.816 171 T HA 0.655 5.005 4.350 0.001 0.000 0.282 171 T C -0.113 174.279 174.700 -0.512 0.000 0.993 171 T CA -0.435 61.513 62.100 -0.255 0.000 0.994 171 T CB 0.684 69.472 68.868 -0.133 0.000 1.025 171 T HN 0.197 nan 8.240 nan 0.000 0.529 172 Y N -0.543 119.515 120.300 -0.403 0.000 2.528 172 Y HA 0.628 5.179 4.550 0.001 0.000 0.335 172 Y C 0.683 176.129 175.900 -0.757 0.000 1.093 172 Y CA -0.849 56.914 58.100 -0.562 0.000 1.134 172 Y CB 2.338 40.398 38.460 -0.666 0.000 1.253 172 Y HN 0.737 nan 8.280 nan 0.000 0.478 173 S N 1.764 117.359 115.700 -0.174 0.000 2.570 173 S HA 0.742 5.213 4.470 0.001 0.000 0.286 173 S C -1.710 173.043 174.600 0.256 0.000 1.099 173 S CA -0.786 57.459 58.200 0.075 0.000 0.913 173 S CB 1.824 65.081 63.200 0.095 0.000 1.085 173 S HN 0.566 nan 8.310 nan 0.000 0.480 174 L N 2.196 123.668 121.223 0.415 0.000 2.455 174 L HA 0.720 5.060 4.340 0.001 0.000 0.264 174 L C -0.886 176.131 176.870 0.245 0.000 0.968 174 L CA -0.284 54.754 54.840 0.329 0.000 0.827 174 L CB 2.009 44.313 42.059 0.407 0.000 1.317 174 L HN 0.765 nan 8.230 nan 0.000 0.407 175 S N 2.098 117.916 115.700 0.197 0.000 2.454 175 S HA 0.679 5.149 4.470 0.001 0.000 0.306 175 S C -0.630 174.093 174.600 0.206 0.000 1.100 175 S CA -0.563 57.755 58.200 0.197 0.000 1.087 175 S CB 1.755 65.049 63.200 0.156 0.000 1.019 175 S HN 0.634 nan 8.310 nan 0.000 0.480 176 S N 2.247 118.109 115.700 0.270 0.000 2.478 176 S HA 0.641 5.112 4.470 0.001 0.000 0.312 176 S C -0.824 174.047 174.600 0.452 0.000 1.094 176 S CA -0.448 57.966 58.200 0.357 0.000 1.081 176 S CB 0.838 64.284 63.200 0.410 0.000 1.007 176 S HN 0.811 nan 8.310 nan 0.000 0.475 177 T N 5.530 120.244 114.554 0.266 0.000 2.786 177 T HA 0.407 4.758 4.350 0.001 0.000 0.283 177 T C -0.790 173.847 174.700 -0.105 0.000 0.992 177 T CA -0.414 61.749 62.100 0.104 0.000 0.954 177 T CB 0.955 69.856 68.868 0.056 0.000 0.934 177 T HN 0.543 nan 8.240 nan 0.000 0.440 178 L N 4.187 125.144 121.223 -0.443 0.000 2.276 178 L HA 0.528 4.868 4.340 0.001 0.000 0.286 178 L C -0.100 176.572 176.870 -0.331 0.000 1.061 178 L CA 0.296 54.748 54.840 -0.647 0.000 0.807 178 L CB 0.863 42.114 42.059 -1.347 0.000 1.177 178 L HN 0.571 nan 8.230 nan 0.000 0.429 179 T N 6.708 121.138 114.554 -0.206 0.000 2.770 179 T HA 0.662 5.013 4.350 0.001 0.000 0.283 179 T C -0.327 174.325 174.700 -0.079 0.000 0.988 179 T CA -0.296 61.730 62.100 -0.123 0.000 0.957 179 T CB 0.644 69.465 68.868 -0.078 0.000 0.930 179 T HN 0.435 nan 8.240 nan 0.000 0.443 180 L N 1.860 123.051 121.223 -0.054 0.000 2.327 180 L HA 0.648 4.988 4.340 0.001 0.000 0.258 180 L C 0.581 177.463 176.870 0.019 0.000 1.024 180 L CA -1.269 53.582 54.840 0.018 0.000 0.825 180 L CB 2.073 44.196 42.059 0.107 0.000 1.386 180 L HN 0.649 nan 8.230 nan 0.000 0.417 181 S N -0.622 115.109 115.700 0.052 0.000 2.592 181 S HA 0.134 4.605 4.470 0.001 0.000 0.271 181 S C 0.780 175.433 174.600 0.088 0.000 1.326 181 S CA -0.447 57.782 58.200 0.049 0.000 1.024 181 S CB 1.352 64.581 63.200 0.049 0.000 0.921 181 S HN 0.757 nan 8.310 nan 0.000 0.527 182 K N 1.734 122.173 120.400 0.065 0.000 2.063 182 K HA -0.159 4.162 4.320 0.001 0.000 0.208 182 K C 2.171 178.857 176.600 0.143 0.000 1.048 182 K CA 1.444 57.797 56.287 0.110 0.000 0.928 182 K CB -0.906 31.632 32.500 0.063 0.000 0.713 182 K HN 0.786 nan 8.250 nan 0.000 0.442 183 A N 1.549 124.422 122.820 0.088 0.000 1.873 183 A HA -0.237 4.084 4.320 0.001 0.000 0.218 183 A C 1.744 179.370 177.584 0.070 0.000 1.193 183 A CA 2.245 54.320 52.037 0.063 0.000 0.629 183 A CB -0.865 18.159 19.000 0.040 0.000 0.826 183 A HN 0.461 nan 8.150 nan 0.000 0.447 184 D N -2.003 118.461 120.400 0.107 0.000 2.117 184 D HA -0.145 4.496 4.640 0.001 0.000 0.197 184 D C 1.711 178.157 176.300 0.243 0.000 0.987 184 D CA 1.564 55.655 54.000 0.151 0.000 0.829 184 D CB -0.462 40.448 40.800 0.183 0.000 0.961 184 D HN 0.593 nan 8.370 nan 0.000 0.460 185 Y N 1.657 122.047 120.300 0.151 0.000 2.165 185 Y HA -0.161 4.390 4.550 0.001 0.000 0.286 185 Y C 1.751 177.770 175.900 0.199 0.000 1.155 185 Y CA 1.599 59.820 58.100 0.202 0.000 1.164 185 Y CB -0.049 38.438 38.460 0.045 0.000 0.978 185 Y HN -0.001 nan 8.280 nan 0.000 0.513 186 E N -0.353 119.882 120.200 0.059 0.000 2.482 186 E HA -0.102 4.249 4.350 0.001 0.000 0.196 186 E C 1.740 178.276 176.600 -0.107 0.000 1.047 186 E CA 0.322 56.691 56.400 -0.051 0.000 0.869 186 E CB 0.034 29.760 29.700 0.044 0.000 0.836 186 E HN 0.497 nan 8.360 nan 0.000 0.520 187 K N -0.077 120.216 120.400 -0.178 0.000 2.366 187 K HA 0.009 4.330 4.320 0.001 0.000 0.198 187 K C 0.467 176.751 176.600 -0.527 0.000 1.044 187 K CA 0.601 56.652 56.287 -0.393 0.000 0.973 187 K CB 0.270 32.411 32.500 -0.597 0.000 0.767 187 K HN 0.109 nan 8.250 nan 0.000 0.475 188 H N -0.977 118.069 119.070 -0.040 0.000 2.834 188 H HA 0.201 4.757 4.556 0.001 0.000 0.369 188 H C 0.355 175.623 175.328 -0.098 0.000 1.174 188 H CA -0.462 55.517 56.048 -0.115 0.000 1.165 188 H CB 2.202 31.829 29.762 -0.225 0.000 1.820 188 H HN -0.180 nan 8.280 nan 0.000 0.558 189 K N 0.695 121.075 120.400 -0.033 0.000 2.309 189 K HA 0.190 4.510 4.320 0.001 0.000 0.210 189 K C -0.243 176.306 176.600 -0.084 0.000 1.114 189 K CA 0.273 56.553 56.287 -0.012 0.000 0.912 189 K CB 0.608 33.098 32.500 -0.016 0.000 1.198 189 K HN 0.204 nan 8.250 nan 0.000 0.471 190 V N 3.094 122.858 119.914 -0.250 0.000 2.408 190 V HA 0.212 4.332 4.120 0.001 0.000 0.267 190 V C -1.036 174.726 176.094 -0.554 0.000 1.047 190 V CA -0.393 61.737 62.300 -0.283 0.000 0.937 190 V CB 0.209 31.919 31.823 -0.189 0.000 0.999 190 V HN 0.159 nan 8.190 nan 0.000 0.472 191 Y N 3.047 123.076 120.300 -0.451 0.000 2.335 191 Y HA 0.737 5.288 4.550 0.001 0.000 0.338 191 Y C 0.343 176.087 175.900 -0.259 0.000 0.977 191 Y CA -0.470 57.398 58.100 -0.387 0.000 1.114 191 Y CB 1.992 40.054 38.460 -0.662 0.000 1.182 191 Y HN 0.721 nan 8.280 nan 0.000 0.463 192 A N 2.054 124.924 122.820 0.084 0.000 2.449 192 A HA 0.671 4.992 4.320 0.001 0.000 0.302 192 A C -1.601 175.945 177.584 -0.063 0.000 1.048 192 A CA -0.704 51.339 52.037 0.010 0.000 0.708 192 A CB 1.166 20.131 19.000 -0.058 0.000 1.274 192 A HN 0.833 nan 8.150 nan 0.000 0.410 193 c N 1.891 120.336 118.600 -0.258 0.000 2.319 193 c HA 0.720 5.290 4.570 0.001 0.000 0.323 193 c C -0.284 173.586 174.090 -0.366 0.000 1.277 193 c CA -0.293 55.670 56.329 -0.610 0.000 1.517 193 c CB -0.015 42.062 42.510 -0.722 0.000 2.206 193 c HN 0.905 nan 8.230 nan 0.000 0.486 194 E N 4.593 124.590 120.200 -0.338 0.000 2.145 194 E HA 0.607 4.958 4.350 0.001 0.000 0.270 194 E C -1.366 175.104 176.600 -0.215 0.000 0.906 194 E CA -0.353 55.915 56.400 -0.220 0.000 0.761 194 E CB 1.532 31.140 29.700 -0.154 0.000 1.116 194 E HN 0.610 nan 8.360 nan 0.000 0.408 195 V N 3.921 123.725 119.914 -0.184 0.000 2.435 195 V HA 0.366 4.487 4.120 0.001 0.000 0.290 195 V C -0.188 175.833 176.094 -0.121 0.000 1.030 195 V CA -0.532 61.664 62.300 -0.173 0.000 0.881 195 V CB 1.890 33.595 31.823 -0.196 0.000 0.983 195 V HN 0.735 nan 8.190 nan 0.000 0.445 196 T N 4.697 119.190 114.554 -0.102 0.000 2.807 196 T HA 0.596 4.947 4.350 0.001 0.000 0.279 196 T C -0.845 173.843 174.700 -0.019 0.000 0.993 196 T CA -0.366 61.697 62.100 -0.062 0.000 0.970 196 T CB 0.688 69.517 68.868 -0.066 0.000 0.950 196 T HN 0.790 nan 8.240 nan 0.000 0.441 197 H N 1.916 120.914 119.070 -0.120 0.000 3.112 197 H HA 0.113 4.669 4.556 0.001 0.000 0.347 197 H C 0.352 175.644 175.328 -0.060 0.000 1.188 197 H CA -0.457 55.523 56.048 -0.114 0.000 1.240 197 H CB 1.937 31.595 29.762 -0.174 0.000 1.920 197 H HN 0.745 nan 8.280 nan 0.000 0.535 198 Q N 2.098 121.622 119.800 -0.460 0.000 2.297 198 Q HA 0.038 4.379 4.340 0.001 0.000 0.204 198 Q C 1.330 177.319 176.000 -0.020 0.000 0.962 198 Q CA 1.378 57.059 55.803 -0.204 0.000 0.879 198 Q CB 0.066 28.661 28.738 -0.238 0.000 0.947 198 Q HN 0.679 nan 8.270 nan 0.000 0.462 199 G N 1.584 110.488 108.800 0.173 0.000 2.443 199 G HA2 -0.011 3.949 3.960 0.001 0.000 0.219 199 G HA3 -0.011 3.949 3.960 0.001 0.000 0.219 199 G C 0.614 175.596 174.900 0.135 0.000 1.131 199 G CA 0.064 45.300 45.100 0.226 0.000 0.775 199 G HN 0.204 nan 8.290 nan 0.000 0.547 200 L N 1.391 122.689 121.223 0.126 0.000 2.417 200 L HA 0.172 4.512 4.340 0.001 0.000 0.268 200 L C 2.030 178.913 176.870 0.022 0.000 1.158 200 L CA -0.136 54.734 54.840 0.050 0.000 0.819 200 L CB 1.622 43.697 42.059 0.027 0.000 1.112 200 L HN 0.224 nan 8.230 nan 0.000 0.458 201 S N -0.020 115.684 115.700 0.008 0.000 2.428 201 S HA -0.008 4.462 4.470 0.001 0.000 0.230 201 S C 0.626 175.219 174.600 -0.011 0.000 1.014 201 S CA 0.389 58.588 58.200 -0.001 0.000 0.957 201 S CB -0.085 63.113 63.200 -0.003 0.000 0.784 201 S HN 0.780 nan 8.310 nan 0.000 0.499 202 S N -0.298 115.392 115.700 -0.017 0.000 2.611 202 S HA 0.644 5.115 4.470 0.001 0.000 0.268 202 S C -3.554 171.025 174.600 -0.035 0.000 1.156 202 S CA -1.506 56.678 58.200 -0.026 0.000 0.817 202 S CB 0.447 63.631 63.200 -0.027 0.000 1.122 202 S HN 0.061 nan 8.310 nan 0.000 0.466 203 P HA 0.377 nan 4.420 nan 0.000 0.268 203 P C -1.081 176.177 177.300 -0.070 0.000 1.205 203 P CA -0.371 62.693 63.100 -0.060 0.000 0.771 203 P CB 0.433 32.094 31.700 -0.064 0.000 0.858 204 V N 3.581 123.442 119.914 -0.088 0.000 2.435 204 V HA 0.385 4.506 4.120 0.001 0.000 0.290 204 V C 0.183 176.204 176.094 -0.122 0.000 1.030 204 V CA -0.119 62.121 62.300 -0.101 0.000 0.881 204 V CB 1.820 33.575 31.823 -0.112 0.000 0.983 204 V HN 0.534 nan 8.190 nan 0.000 0.445 205 T N 5.327 119.814 114.554 -0.111 0.000 2.807 205 T HA 0.528 4.878 4.350 0.001 0.000 0.279 205 T C -0.569 174.067 174.700 -0.107 0.000 0.993 205 T CA -0.858 61.171 62.100 -0.118 0.000 0.970 205 T CB 1.293 70.103 68.868 -0.095 0.000 0.950 205 T HN 0.403 nan 8.240 nan 0.000 0.441 206 K N 2.397 122.729 120.400 -0.114 0.000 2.270 206 K HA 0.781 5.101 4.320 0.001 0.000 0.255 206 K C -0.484 176.108 176.600 -0.014 0.000 0.936 206 K CA -0.719 55.526 56.287 -0.071 0.000 0.809 206 K CB 2.132 34.577 32.500 -0.091 0.000 1.131 206 K HN 0.846 nan 8.250 nan 0.000 0.427 207 S N 0.953 116.680 115.700 0.046 0.000 2.596 207 S HA 0.820 5.290 4.470 0.001 0.000 0.270 207 S C -0.939 173.774 174.600 0.189 0.000 1.155 207 S CA -1.006 57.236 58.200 0.069 0.000 0.827 207 S CB 1.185 64.372 63.200 -0.021 0.000 1.130 207 S HN 0.499 nan 8.310 nan 0.000 0.467 208 F N -0.978 119.056 119.950 0.141 0.000 2.631 208 F HA 0.761 5.288 4.527 0.001 0.000 0.308 208 F C -1.370 174.539 175.800 0.182 0.000 1.097 208 F CA -1.091 56.990 58.000 0.135 0.000 0.952 208 F CB 0.930 40.011 39.000 0.135 0.000 1.307 208 F HN 0.461 nan 8.300 nan 0.000 0.450 209 N N 1.741 120.619 118.700 0.296 0.000 2.438 209 N HA 0.251 4.991 4.740 0.001 0.000 0.282 209 N C -0.784 174.964 175.510 0.397 0.000 1.037 209 N CA -0.655 52.527 53.050 0.220 0.000 0.942 209 N CB 1.746 40.312 38.487 0.131 0.000 1.136 209 N HN 0.753 nan 8.380 nan 0.000 0.481 210 R N 1.652 122.362 120.500 0.351 0.000 2.473 210 R HA 0.274 4.615 4.340 0.001 0.000 0.315 210 R C 0.525 176.943 176.300 0.196 0.000 0.972 210 R CA 0.715 57.005 56.100 0.316 0.000 1.047 210 R CB -0.649 29.691 30.300 0.067 0.000 0.932 210 R HN 0.794 nan 8.270 nan 0.000 0.411 211 G N 0.000 108.918 108.800 0.196 0.000 5.446 211 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 211 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 211 G CA 0.000 45.173 45.100 0.122 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925