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 3o11_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVLTQSPAIM SASPGEKVTM TcSASSSVSY MHWYQQKSGT SPKRWIYDSS DATA SEQUENCE RLASGVPSRF SGGGSGTSYS LTISNMEAED AATYFcQNWR SSPTFGAGTK DATA SEQUENCE LELKRTVAAP SVFIFPPSDE QLKSGTASVV cLLNNFYPRE AKVQWKVDNA DATA SEQUENCE LQSGNSQESV TEQDSKDSTY SLSSTLTLSK ADYEKHKVYA cEVTHQGLSS DATA SEQUENCE PVTKSFNRGE C 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 0.000 176.102 176.117 -0.025 0.000 1.063 2 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 2 I CB 0.000 37.982 38.000 -0.029 0.000 1.214 3 V N 6.226 126.129 119.914 -0.018 0.000 2.334 3 V HA 0.410 4.532 4.120 0.003 0.000 0.281 3 V C 0.100 176.181 176.094 -0.022 0.000 1.016 3 V CA -0.461 61.830 62.300 -0.016 0.000 0.832 3 V CB 1.620 33.443 31.823 -0.000 0.000 0.999 3 V HN 0.432 nan 8.190 nan 0.000 0.439 4 L N 5.195 126.393 121.223 -0.042 0.000 2.369 4 L HA 0.354 4.695 4.340 0.003 0.000 0.279 4 L C 0.404 177.266 176.870 -0.014 0.000 1.108 4 L CA 0.379 55.187 54.840 -0.053 0.000 0.852 4 L CB 0.492 42.483 42.059 -0.113 0.000 1.169 4 L HN 0.574 nan 8.230 nan 0.000 0.452 5 T N 3.311 117.866 114.554 0.002 0.000 2.791 5 T HA 0.303 4.655 4.350 0.003 0.000 0.288 5 T C -0.284 174.438 174.700 0.037 0.000 0.999 5 T CA -0.654 61.460 62.100 0.024 0.000 0.952 5 T CB 1.288 70.172 68.868 0.027 0.000 0.938 5 T HN 0.458 nan 8.240 nan 0.000 0.444 6 Q N 1.909 121.737 119.800 0.047 0.000 2.278 6 Q HA 0.556 4.897 4.340 0.003 0.000 0.257 6 Q C -0.441 175.604 176.000 0.075 0.000 0.928 6 Q CA -0.457 55.390 55.803 0.073 0.000 0.932 6 Q CB 1.680 30.463 28.738 0.074 0.000 1.221 6 Q HN 0.595 nan 8.270 nan 0.000 0.434 7 S N 3.428 119.181 115.700 0.090 0.000 2.521 7 S HA 0.645 5.117 4.470 0.003 0.000 0.295 7 S C -2.599 172.045 174.600 0.073 0.000 1.098 7 S CA -1.678 56.563 58.200 0.069 0.000 0.999 7 S CB 1.284 64.516 63.200 0.053 0.000 1.034 7 S HN 0.319 nan 8.310 nan 0.000 0.483 8 P HA 0.324 nan 4.420 nan 0.000 0.282 8 P C 0.381 177.709 177.300 0.046 0.000 1.249 8 P CA -0.413 62.712 63.100 0.042 0.000 0.806 8 P CB 1.042 32.760 31.700 0.030 0.000 0.984 9 A N 3.398 126.242 122.820 0.039 0.000 1.877 9 A HA -0.045 4.277 4.320 0.003 0.000 0.216 9 A C 1.009 178.612 177.584 0.030 0.000 1.186 9 A CA 1.467 53.524 52.037 0.034 0.000 0.620 9 A CB -0.933 18.086 19.000 0.032 0.000 0.822 9 A HN 0.611 nan 8.150 nan 0.000 0.443 10 I N -0.910 119.680 120.570 0.033 0.000 2.569 10 I HA 0.558 4.729 4.170 0.003 0.000 0.290 10 I C -0.391 175.750 176.117 0.040 0.000 1.088 10 I CA -0.379 60.944 61.300 0.038 0.000 1.047 10 I CB 2.062 40.085 38.000 0.039 0.000 1.237 10 I HN 0.493 nan 8.210 nan 0.000 0.421 11 M N 3.278 122.906 119.600 0.046 0.000 2.644 11 M HA 0.828 5.309 4.480 0.003 0.000 0.273 11 M C -1.412 174.921 176.300 0.056 0.000 1.253 11 M CA -0.437 54.888 55.300 0.042 0.000 0.852 11 M CB 2.527 35.142 32.600 0.024 0.000 1.708 11 M HN 0.581 nan 8.290 nan 0.000 0.471 12 S N 0.865 116.597 115.700 0.055 0.000 2.627 12 S HA 1.016 5.488 4.470 0.003 0.000 0.283 12 S C -1.362 173.259 174.600 0.036 0.000 1.127 12 S CA -0.074 58.166 58.200 0.067 0.000 0.863 12 S CB 2.345 65.616 63.200 0.117 0.000 1.121 12 S HN 1.710 nan 8.310 nan 0.000 0.479 13 A N 1.567 124.401 122.820 0.022 0.000 2.491 13 A HA 0.702 5.024 4.320 0.003 0.000 0.293 13 A C -0.361 177.212 177.584 -0.018 0.000 1.047 13 A CA -0.668 51.365 52.037 -0.007 0.000 0.735 13 A CB 1.269 20.250 19.000 -0.032 0.000 1.281 13 A HN 0.873 nan 8.150 nan 0.000 0.398 14 S N 2.944 118.633 115.700 -0.019 0.000 2.580 14 S HA 0.486 4.958 4.470 0.003 0.000 0.274 14 S C -2.465 172.112 174.600 -0.038 0.000 1.329 14 S CA -0.674 57.508 58.200 -0.029 0.000 1.036 14 S CB 0.299 63.488 63.200 -0.018 0.000 0.919 14 S HN 0.578 nan 8.310 nan 0.000 0.515 15 P HA 0.100 nan 4.420 nan 0.000 0.258 15 P C 0.873 178.152 177.300 -0.035 0.000 1.172 15 P CA 1.200 64.277 63.100 -0.039 0.000 0.762 15 P CB -0.138 31.539 31.700 -0.038 0.000 0.764 16 G N 1.883 110.659 108.800 -0.040 0.000 2.176 16 G HA2 -0.262 3.700 3.960 0.003 0.000 0.253 16 G HA3 -0.262 3.700 3.960 0.003 0.000 0.253 16 G C 0.119 174.991 174.900 -0.047 0.000 0.979 16 G CA -0.014 45.062 45.100 -0.040 0.000 0.641 16 G HN 0.617 nan 8.290 nan 0.000 0.530 17 E N 0.684 120.853 120.200 -0.052 0.000 2.301 17 E HA 0.487 4.839 4.350 0.003 0.000 0.275 17 E C 0.508 177.061 176.600 -0.078 0.000 1.030 17 E CA -0.762 55.605 56.400 -0.055 0.000 0.852 17 E CB 0.414 30.087 29.700 -0.045 0.000 1.060 17 E HN 0.235 nan 8.360 nan 0.000 0.401 18 K N 3.881 124.234 120.400 -0.077 0.000 2.378 18 K HA 0.123 4.445 4.320 0.003 0.000 0.288 18 K C -1.135 175.398 176.600 -0.111 0.000 1.057 18 K CA -0.388 55.839 56.287 -0.099 0.000 0.971 18 K CB 0.411 32.862 32.500 -0.082 0.000 0.975 18 K HN 0.299 nan 8.250 nan 0.000 0.475 19 V N 3.758 123.579 119.914 -0.155 0.000 2.539 19 V HA 0.327 4.448 4.120 0.003 0.000 0.292 19 V C -0.208 175.776 176.094 -0.184 0.000 1.045 19 V CA -0.582 61.618 62.300 -0.166 0.000 0.945 19 V CB 1.745 33.441 31.823 -0.212 0.000 0.993 19 V HN 0.828 nan 8.190 nan 0.000 0.464 20 T N 5.981 120.447 114.554 -0.148 0.000 3.050 20 T HA 0.492 4.844 4.350 0.003 0.000 0.310 20 T C -0.446 174.189 174.700 -0.108 0.000 0.978 20 T CA -0.492 61.524 62.100 -0.141 0.000 1.013 20 T CB 0.966 69.776 68.868 -0.096 0.000 1.000 20 T HN 0.731 nan 8.240 nan 0.000 0.447 21 M N 1.134 120.651 119.600 -0.137 0.000 2.644 21 M HA 0.816 5.298 4.480 0.003 0.000 0.316 21 M C -0.958 175.380 176.300 0.064 0.000 1.200 21 M CA -0.597 54.684 55.300 -0.031 0.000 0.944 21 M CB 1.814 34.407 32.600 -0.012 0.000 1.691 21 M HN 0.278 nan 8.290 nan 0.000 0.471 22 T N 0.801 115.470 114.554 0.191 0.000 2.908 22 T HA 0.526 4.877 4.350 0.003 0.000 0.290 22 T C -1.357 173.567 174.700 0.372 0.000 1.034 22 T CA -0.605 61.651 62.100 0.260 0.000 1.010 22 T CB 1.755 70.705 68.868 0.136 0.000 1.068 22 T HN 0.839 nan 8.240 nan 0.000 0.481 23 c N 2.356 121.183 118.600 0.378 0.000 2.364 23 c HA 0.791 5.363 4.570 0.003 0.000 0.324 23 c C 0.033 174.217 174.090 0.156 0.000 1.234 23 c CA -0.408 56.025 56.329 0.173 0.000 1.417 23 c CB -0.062 42.411 42.510 -0.063 0.000 2.101 23 c HN 0.872 nan 8.230 nan 0.000 0.466 24 S N 4.123 119.876 115.700 0.088 0.000 2.478 24 S HA 0.818 5.290 4.470 0.003 0.000 0.312 24 S C -0.155 174.471 174.600 0.044 0.000 1.094 24 S CA -0.171 58.075 58.200 0.077 0.000 1.081 24 S CB 1.097 64.333 63.200 0.059 0.000 1.007 24 S HN 1.246 nan 8.310 nan 0.000 0.475 25 A N 2.874 125.726 122.820 0.053 0.000 2.306 25 A HA 0.611 4.933 4.320 0.003 0.000 0.330 25 A C 1.098 178.694 177.584 0.019 0.000 1.146 25 A CA -0.197 51.853 52.037 0.021 0.000 0.827 25 A CB 0.821 19.835 19.000 0.023 0.000 1.178 25 A HN 1.223 nan 8.150 nan 0.000 0.490 26 S N 0.149 115.853 115.700 0.007 0.000 2.527 26 S HA 0.201 4.673 4.470 0.003 0.000 0.222 26 S C 0.792 175.398 174.600 0.010 0.000 0.985 26 S CA 0.826 59.032 58.200 0.009 0.000 0.921 26 S CB -0.222 62.982 63.200 0.006 0.000 0.772 26 S HN 1.086 nan 8.310 nan 0.000 0.529 27 S N -0.348 115.358 115.700 0.010 0.000 2.671 27 S HA 0.621 5.092 4.470 0.003 0.000 0.277 27 S C -0.808 173.805 174.600 0.021 0.000 1.165 27 S CA -0.544 57.664 58.200 0.013 0.000 0.822 27 S CB 1.574 64.779 63.200 0.009 0.000 1.150 27 S HN 0.253 nan 8.310 nan 0.000 0.479 28 S N 0.714 116.430 115.700 0.027 0.000 2.564 28 S HA 0.603 5.075 4.470 0.003 0.000 0.278 28 S C -0.475 174.150 174.600 0.042 0.000 1.333 28 S CA -0.133 58.094 58.200 0.045 0.000 1.048 28 S CB -0.038 63.188 63.200 0.043 0.000 0.900 28 S HN 1.113 nan 8.310 nan 0.000 0.505 29 V N 1.970 121.930 119.914 0.076 0.000 3.007 29 V HA 0.712 4.834 4.120 0.003 0.000 0.311 29 V C 0.639 176.799 176.094 0.109 0.000 1.120 29 V CA -0.204 62.105 62.300 0.015 0.000 0.980 29 V CB 1.362 33.089 31.823 -0.161 0.000 1.033 29 V HN 0.832 nan 8.190 nan 0.000 0.429 30 S N 1.588 117.336 115.700 0.080 0.000 2.486 30 S HA 0.268 4.740 4.470 0.003 0.000 0.220 30 S C 0.357 175.118 174.600 0.269 0.000 1.011 30 S CA 0.738 59.069 58.200 0.219 0.000 0.921 30 S CB -0.357 62.984 63.200 0.234 0.000 0.785 30 S HN 1.498 nan 8.310 nan 0.000 0.517 31 Y N -1.448 118.764 120.300 -0.145 0.000 2.597 31 Y HA 0.840 5.392 4.550 0.003 0.000 0.340 31 Y C -0.997 174.489 175.900 -0.690 0.000 1.097 31 Y CA -1.723 56.197 58.100 -0.300 0.000 1.037 31 Y CB 1.029 39.369 38.460 -0.201 0.000 1.305 31 Y HN 0.065 nan 8.280 nan 0.000 0.463 32 M N 2.658 121.904 119.600 -0.591 0.000 2.457 32 M HA 0.479 4.961 4.480 0.003 0.000 0.300 32 M C -1.802 174.303 176.300 -0.324 0.000 1.141 32 M CA -0.679 54.216 55.300 -0.675 0.000 0.901 32 M CB 1.660 33.876 32.600 -0.640 0.000 1.687 32 M HN 0.799 nan 8.290 nan 0.000 0.449 33 H N 1.796 120.706 119.070 -0.267 0.000 2.492 33 H HA 0.504 5.062 4.556 0.004 0.000 0.345 33 H C -1.574 173.477 175.328 -0.462 0.000 1.136 33 H CA -0.422 55.504 56.048 -0.204 0.000 1.202 33 H CB 0.902 30.530 29.762 -0.222 0.000 1.524 33 H HN 0.699 nan 8.280 nan 0.000 0.506 34 W N 2.475 123.678 121.300 -0.161 0.000 2.600 34 W HA 0.389 5.051 4.660 0.003 0.000 0.325 34 W C -0.928 175.494 176.519 -0.161 0.000 1.034 34 W CA -0.614 56.699 57.345 -0.052 0.000 1.226 34 W CB 0.856 30.428 29.460 0.187 0.000 1.379 34 W HN 0.430 nan 8.180 nan 0.000 0.466 35 Y N 1.368 121.998 120.300 0.551 0.000 2.409 35 Y HA 0.386 4.938 4.550 0.003 0.000 0.339 35 Y C 0.222 176.255 175.900 0.222 0.000 1.033 35 Y CA -1.300 57.052 58.100 0.420 0.000 1.094 35 Y CB 1.717 40.401 38.460 0.374 0.000 1.210 35 Y HN 0.323 nan 8.280 nan 0.000 0.456 36 Q N 3.374 123.211 119.800 0.062 0.000 2.307 36 Q HA 0.345 4.687 4.340 0.003 0.000 0.262 36 Q C -1.403 174.447 176.000 -0.250 0.000 0.961 36 Q CA -0.766 54.705 55.803 -0.553 0.000 0.882 36 Q CB 1.516 29.430 28.738 -1.374 0.000 1.264 36 Q HN 0.813 nan 8.270 nan 0.000 0.446 37 Q N 3.492 123.169 119.800 -0.205 0.000 2.353 37 Q HA 0.436 4.778 4.340 0.003 0.000 0.268 37 Q C -1.576 174.353 176.000 -0.117 0.000 1.045 37 Q CA -0.645 55.120 55.803 -0.063 0.000 0.811 37 Q CB 1.700 30.515 28.738 0.128 0.000 1.305 37 Q HN 0.532 nan 8.270 nan 0.000 0.447 38 K N 1.616 121.966 120.400 -0.084 0.000 2.316 38 K HA 0.370 4.692 4.320 0.003 0.000 0.251 38 K C -0.762 175.821 176.600 -0.029 0.000 0.934 38 K CA -0.755 55.493 56.287 -0.065 0.000 0.802 38 K CB 2.041 34.498 32.500 -0.072 0.000 1.171 38 K HN 0.566 nan 8.250 nan 0.000 0.426 39 S N 0.831 116.522 115.700 -0.015 0.000 2.702 39 S HA 0.027 4.499 4.470 0.003 0.000 0.314 39 S C 1.253 175.848 174.600 -0.008 0.000 1.244 39 S CA 1.623 59.822 58.200 -0.002 0.000 1.058 39 S CB -0.115 63.090 63.200 0.008 0.000 0.783 39 S HN 0.959 nan 8.310 nan 0.000 0.503 40 G N 2.684 111.479 108.800 -0.009 0.000 2.241 40 G HA2 -0.256 3.706 3.960 0.003 0.000 0.244 40 G HA3 -0.256 3.706 3.960 0.003 0.000 0.244 40 G C 0.223 175.112 174.900 -0.017 0.000 0.998 40 G CA 0.357 45.449 45.100 -0.013 0.000 0.621 40 G HN 1.182 nan 8.290 nan 0.000 0.519 41 T N -1.373 113.170 114.554 -0.018 0.000 2.926 41 T HA 0.741 5.093 4.350 0.003 0.000 0.289 41 T C 0.238 174.923 174.700 -0.025 0.000 1.054 41 T CA 0.337 62.426 62.100 -0.018 0.000 1.015 41 T CB 1.928 70.790 68.868 -0.010 0.000 1.167 41 T HN 0.561 nan 8.240 nan 0.000 0.526 42 S N 2.787 118.474 115.700 -0.023 0.000 2.572 42 S HA 0.368 4.840 4.470 0.003 0.000 0.279 42 S C -2.207 172.381 174.600 -0.020 0.000 1.341 42 S CA -0.658 57.521 58.200 -0.034 0.000 1.043 42 S CB -0.244 62.942 63.200 -0.024 0.000 0.887 42 S HN 0.652 nan 8.310 nan 0.000 0.516 43 P HA 0.208 nan 4.420 nan 0.000 0.268 43 P C -0.804 176.553 177.300 0.095 0.000 1.205 43 P CA -0.201 62.905 63.100 0.010 0.000 0.771 43 P CB 0.344 31.998 31.700 -0.076 0.000 0.858 44 K N 1.779 122.293 120.400 0.190 0.000 2.164 44 K HA 0.400 4.722 4.320 0.003 0.000 0.258 44 K C 0.247 177.146 176.600 0.497 0.000 0.951 44 K CA -0.915 55.550 56.287 0.298 0.000 0.844 44 K CB 1.654 34.363 32.500 0.349 0.000 1.099 44 K HN 0.314 nan 8.250 nan 0.000 0.435 45 R N 1.803 122.577 120.500 0.457 0.000 2.522 45 R HA -0.062 4.280 4.340 0.003 0.000 0.284 45 R C -0.169 176.386 176.300 0.425 0.000 1.032 45 R CA 0.426 56.791 56.100 0.441 0.000 1.049 45 R CB 0.380 30.822 30.300 0.237 0.000 0.956 45 R HN 0.811 nan 8.270 nan 0.000 0.422 46 W N 4.511 125.870 121.300 0.098 0.000 3.954 46 W HA 0.243 4.904 4.660 0.003 0.000 0.217 46 W C -0.314 176.263 176.519 0.096 0.000 0.896 46 W CA 0.103 57.487 57.345 0.066 0.000 2.196 46 W CB 0.591 30.112 29.460 0.103 0.000 1.005 46 W HN 0.368 nan 8.180 nan 0.000 0.782 47 I N 1.319 122.106 120.570 0.361 0.000 2.509 47 I HA 0.264 4.436 4.170 0.003 0.000 0.293 47 I C -0.998 175.346 176.117 0.378 0.000 1.020 47 I CA -1.146 60.317 61.300 0.273 0.000 1.088 47 I CB 1.934 40.066 38.000 0.220 0.000 1.267 47 I HN -0.077 nan 8.210 nan 0.000 0.430 48 Y N 1.651 122.069 120.300 0.198 0.000 2.581 48 Y HA 0.542 5.094 4.550 0.003 0.000 0.345 48 Y C -0.355 175.748 175.900 0.338 0.000 1.036 48 Y CA -1.727 56.556 58.100 0.305 0.000 1.042 48 Y CB 0.894 39.367 38.460 0.022 0.000 1.289 48 Y HN 0.559 nan 8.280 nan 0.000 0.471 49 D N 1.684 122.403 120.400 0.532 0.000 2.686 49 D HA -0.232 4.409 4.640 0.003 0.000 0.235 49 D C 0.676 177.052 176.300 0.126 0.000 1.160 49 D CA 1.466 55.611 54.000 0.242 0.000 0.645 49 D CB -1.268 39.608 40.800 0.126 0.000 1.039 49 D HN 0.845 nan 8.370 nan 0.000 0.423 50 S N -3.076 112.742 115.700 0.196 0.000 1.707 50 S HA -0.328 4.143 4.470 0.003 0.000 0.235 50 S C 1.285 175.991 174.600 0.177 0.000 0.875 50 S CA 2.050 60.396 58.200 0.244 0.000 1.437 50 S CB -1.105 62.270 63.200 0.292 0.000 1.819 50 S HN 0.718 nan 8.310 nan 0.000 0.531 51 S N 0.174 115.898 115.700 0.040 0.000 2.820 51 S HA 0.278 4.750 4.470 0.003 0.000 0.265 51 S C -0.094 174.437 174.600 -0.115 0.000 1.043 51 S CA -0.690 57.502 58.200 -0.015 0.000 1.245 51 S CB 0.498 63.700 63.200 0.004 0.000 1.187 51 S HN 0.481 nan 8.310 nan 0.000 0.673 52 R N 1.920 122.250 120.500 -0.283 0.000 2.234 52 R HA 0.448 4.790 4.340 0.003 0.000 0.324 52 R C -0.808 175.263 176.300 -0.382 0.000 1.054 52 R CA -0.298 55.524 56.100 -0.464 0.000 0.912 52 R CB 0.658 30.376 30.300 -0.970 0.000 1.030 52 R HN 0.291 nan 8.270 nan 0.000 0.455 53 L N 2.851 123.981 121.223 -0.155 0.000 2.315 53 L HA 0.208 4.550 4.340 0.003 0.000 0.283 53 L C 0.747 177.639 176.870 0.037 0.000 1.089 53 L CA -0.538 54.249 54.840 -0.089 0.000 0.833 53 L CB 1.071 43.059 42.059 -0.118 0.000 1.170 53 L HN 0.687 nan 8.230 nan 0.000 0.442 54 A N 3.473 126.358 122.820 0.109 0.000 2.566 54 A HA 0.032 4.353 4.320 0.003 0.000 0.245 54 A C 0.813 178.335 177.584 -0.103 0.000 1.056 54 A CA 0.160 52.243 52.037 0.076 0.000 0.757 54 A CB 0.106 19.116 19.000 0.018 0.000 0.979 54 A HN 0.747 nan 8.150 nan 0.000 0.508 55 S N 2.207 117.878 115.700 -0.049 0.000 2.817 55 S HA 0.273 4.745 4.470 0.003 0.000 0.333 55 S C 1.666 176.184 174.600 -0.137 0.000 1.227 55 S CA 1.651 59.805 58.200 -0.076 0.000 1.027 55 S CB -0.349 62.826 63.200 -0.043 0.000 0.732 55 S HN 2.543 nan 8.310 nan 0.000 0.499 56 G N 2.760 111.475 108.800 -0.141 0.000 2.241 56 G HA2 -0.241 3.721 3.960 0.003 0.000 0.244 56 G HA3 -0.241 3.721 3.960 0.003 0.000 0.244 56 G C 0.178 174.912 174.900 -0.277 0.000 0.998 56 G CA 0.004 45.012 45.100 -0.153 0.000 0.621 56 G HN 1.138 nan 8.290 nan 0.000 0.519 57 V N 3.532 123.159 119.914 -0.478 0.000 2.521 57 V HA 0.394 4.516 4.120 0.003 0.000 0.286 57 V C -1.038 174.859 176.094 -0.329 0.000 1.034 57 V CA -0.830 61.007 62.300 -0.771 0.000 1.045 57 V CB 1.052 32.145 31.823 -1.218 0.000 0.974 57 V HN 0.241 nan 8.190 nan 0.000 0.480 58 P HA 0.163 nan 4.420 nan 0.000 0.272 58 P C 0.760 178.134 177.300 0.124 0.000 1.230 58 P CA -0.244 62.896 63.100 0.066 0.000 0.788 58 P CB 0.496 32.315 31.700 0.198 0.000 0.949 59 S N 1.534 117.281 115.700 0.078 0.000 2.447 59 S HA -0.175 4.297 4.470 0.003 0.000 0.233 59 S C 1.529 176.173 174.600 0.074 0.000 1.006 59 S CA 0.642 58.876 58.200 0.056 0.000 0.957 59 S CB -0.715 62.499 63.200 0.024 0.000 0.773 59 S HN 0.571 nan 8.310 nan 0.000 0.507 60 R N 0.405 120.959 120.500 0.091 0.000 2.241 60 R HA 0.062 4.404 4.340 0.003 0.000 0.224 60 R C -0.162 176.119 176.300 -0.032 0.000 1.101 60 R CA 0.464 56.573 56.100 0.015 0.000 0.995 60 R CB -0.640 29.648 30.300 -0.019 0.000 0.870 60 R HN 0.334 nan 8.270 nan 0.000 0.463 61 F N 2.200 122.145 119.950 -0.009 0.000 2.429 61 F HA 0.158 4.687 4.527 0.003 0.000 0.348 61 F C 0.810 176.574 175.800 -0.060 0.000 1.109 61 F CA 0.355 58.347 58.000 -0.014 0.000 1.232 61 F CB 1.315 40.337 39.000 0.037 0.000 1.157 61 F HN 0.142 nan 8.300 nan 0.000 0.564 62 S N 1.051 116.794 115.700 0.072 0.000 2.638 62 S HA 0.961 5.433 4.470 0.003 0.000 0.274 62 S C -0.680 173.881 174.600 -0.065 0.000 1.157 62 S CA -0.662 57.539 58.200 0.001 0.000 0.826 62 S CB 1.809 64.987 63.200 -0.036 0.000 1.139 62 S HN 0.985 nan 8.310 nan 0.000 0.474 63 G N -1.453 107.309 108.800 -0.064 0.000 2.704 63 G HA2 0.830 4.791 3.960 0.003 0.000 0.293 63 G HA3 0.830 4.791 3.960 0.003 0.000 0.293 63 G C -0.406 174.501 174.900 0.011 0.000 1.421 63 G CA -0.221 44.827 45.100 -0.087 0.000 0.870 63 G HN 1.498 nan 8.290 nan 0.000 0.492 64 G N -1.689 107.159 108.800 0.080 0.000 2.500 64 G HA2 0.896 4.857 3.960 0.003 0.000 0.299 64 G HA3 0.896 4.857 3.960 0.003 0.000 0.299 64 G C 0.163 175.133 174.900 0.118 0.000 1.242 64 G CA 0.864 46.022 45.100 0.098 0.000 0.859 64 G HN 2.519 nan 8.290 nan 0.000 0.481 65 G N -1.625 107.142 108.800 -0.054 0.000 2.710 65 G HA2 0.522 4.484 3.960 0.003 0.000 0.668 65 G HA3 0.522 4.484 3.960 0.003 0.000 0.668 65 G C -0.137 174.419 174.900 -0.573 0.000 1.320 65 G CA 0.497 45.397 45.100 -0.334 0.000 0.860 65 G HN 2.655 nan 8.290 nan 0.000 0.538 66 S N -1.575 113.581 115.700 -0.907 0.000 2.578 66 S HA 0.864 5.336 4.470 0.003 0.000 0.272 66 S C 1.217 175.572 174.600 -0.408 0.000 1.145 66 S CA 0.626 58.520 58.200 -0.509 0.000 0.835 66 S CB 1.260 64.363 63.200 -0.162 0.000 1.104 66 S HN 3.038 nan 8.310 nan 0.000 0.458 67 G N 1.545 110.323 108.800 -0.037 0.000 4.430 67 G HA2 -0.403 3.558 3.960 0.003 0.000 0.332 67 G HA3 -0.403 3.558 3.960 0.003 0.000 0.332 67 G C 1.006 175.958 174.900 0.086 0.000 1.338 67 G CA 1.669 46.791 45.100 0.038 0.000 1.024 67 G HN 1.732 nan 8.290 nan 0.000 0.750 68 T N -0.471 114.082 114.554 -0.003 0.000 2.969 68 T HA 0.522 4.874 4.350 0.003 0.000 0.250 68 T C 0.728 175.455 174.700 0.044 0.000 1.021 68 T CA 1.633 63.756 62.100 0.038 0.000 1.003 68 T CB -0.120 68.757 68.868 0.014 0.000 1.040 68 T HN 0.902 nan 8.240 nan 0.000 0.492 69 S N 0.222 115.879 115.700 -0.071 0.000 2.521 69 S HA 0.758 5.230 4.470 0.003 0.000 0.295 69 S C -1.962 172.510 174.600 -0.214 0.000 1.098 69 S CA -0.523 57.654 58.200 -0.038 0.000 0.999 69 S CB 0.713 63.890 63.200 -0.039 0.000 1.034 69 S HN 0.326 nan 8.310 nan 0.000 0.483 70 Y N 1.065 121.430 120.300 0.109 0.000 2.562 70 Y HA 0.618 5.169 4.550 0.002 0.000 0.345 70 Y C 0.016 176.113 175.900 0.328 0.000 1.045 70 Y CA -0.621 57.599 58.100 0.200 0.000 1.028 70 Y CB 2.365 40.961 38.460 0.227 0.000 1.297 70 Y HN 0.738 nan 8.280 nan 0.000 0.463 71 S N 1.693 117.654 115.700 0.434 0.000 2.541 71 S HA 0.742 5.214 4.470 0.003 0.000 0.271 71 S C -1.960 172.455 174.600 -0.308 0.000 1.133 71 S CA -0.844 57.436 58.200 0.133 0.000 0.876 71 S CB 1.768 64.984 63.200 0.026 0.000 1.105 71 S HN 0.753 nan 8.310 nan 0.000 0.470 72 L N 1.730 122.511 121.223 -0.736 0.000 2.325 72 L HA 0.831 5.173 4.340 0.003 0.000 0.278 72 L C -0.925 175.685 176.870 -0.433 0.000 1.023 72 L CA 0.098 54.439 54.840 -0.833 0.000 0.811 72 L CB 2.049 43.360 42.059 -1.247 0.000 1.249 72 L HN 0.960 nan 8.230 nan 0.000 0.431 73 T N 5.282 119.646 114.554 -0.318 0.000 2.912 73 T HA 0.579 4.931 4.350 0.003 0.000 0.299 73 T C -0.735 173.765 174.700 -0.332 0.000 1.052 73 T CA -0.268 61.673 62.100 -0.264 0.000 0.996 73 T CB 1.466 70.228 68.868 -0.176 0.000 1.070 73 T HN 0.368 nan 8.240 nan 0.000 0.465 74 I N 2.411 122.750 120.570 -0.385 0.000 2.410 74 I HA 0.242 4.414 4.170 0.003 0.000 0.286 74 I C 1.592 177.538 176.117 -0.285 0.000 1.009 74 I CA -0.652 60.349 61.300 -0.499 0.000 1.111 74 I CB 1.944 39.556 38.000 -0.646 0.000 1.262 74 I HN 0.793 nan 8.210 nan 0.000 0.443 75 S N 4.810 120.380 115.700 -0.217 0.000 2.387 75 S HA -0.153 4.319 4.470 0.003 0.000 0.230 75 S C 0.625 175.152 174.600 -0.122 0.000 1.035 75 S CA 1.296 59.416 58.200 -0.134 0.000 1.014 75 S CB -0.273 62.873 63.200 -0.092 0.000 0.836 75 S HN 0.846 nan 8.310 nan 0.000 0.466 76 N N -0.256 118.361 118.700 -0.139 0.000 2.452 76 N HA 0.255 4.996 4.740 0.003 0.000 0.277 76 N C -1.376 174.066 175.510 -0.113 0.000 1.078 76 N CA -0.664 52.323 53.050 -0.105 0.000 0.947 76 N CB 1.129 39.576 38.487 -0.066 0.000 1.655 76 N HN 0.247 nan 8.380 nan 0.000 0.490 77 M N 1.368 120.910 119.600 -0.098 0.000 2.239 77 M HA 0.255 4.737 4.480 0.003 0.000 0.348 77 M C -0.172 176.101 176.300 -0.044 0.000 1.239 77 M CA 0.653 55.902 55.300 -0.085 0.000 1.114 77 M CB 0.239 32.797 32.600 -0.071 0.000 1.641 77 M HN 0.706 nan 8.290 nan 0.000 0.453 78 E N 2.185 122.376 120.200 -0.015 0.000 2.320 78 E HA 0.707 5.059 4.350 0.003 0.000 0.264 78 E C 0.187 176.802 176.600 0.025 0.000 0.923 78 E CA 0.077 56.488 56.400 0.017 0.000 0.796 78 E CB 1.667 31.404 29.700 0.062 0.000 1.262 78 E HN 0.738 nan 8.360 nan 0.000 0.428 79 A N 2.083 124.912 122.820 0.013 0.000 1.902 79 A HA -0.210 4.111 4.320 0.003 0.000 0.217 79 A C 1.485 179.083 177.584 0.023 0.000 1.181 79 A CA 1.997 54.032 52.037 -0.003 0.000 0.623 79 A CB -0.762 18.225 19.000 -0.022 0.000 0.818 79 A HN 0.725 nan 8.150 nan 0.000 0.443 80 E N -0.513 119.723 120.200 0.061 0.000 2.516 80 E HA -0.122 4.230 4.350 0.003 0.000 0.199 80 E C -0.057 176.630 176.600 0.145 0.000 1.069 80 E CA 0.914 57.369 56.400 0.091 0.000 0.876 80 E CB -0.187 29.586 29.700 0.122 0.000 0.843 80 E HN 0.491 nan 8.360 nan 0.000 0.530 81 D N 1.194 121.693 120.400 0.164 0.000 2.360 81 D HA 0.098 4.740 4.640 0.003 0.000 0.210 81 D C 0.200 176.631 176.300 0.219 0.000 1.047 81 D CA 0.274 54.434 54.000 0.267 0.000 0.854 81 D CB 0.499 41.433 40.800 0.222 0.000 0.936 81 D HN 0.275 nan 8.370 nan 0.000 0.514 82 A N 0.971 123.854 122.820 0.106 0.000 2.545 82 A HA 0.549 4.870 4.320 0.003 0.000 0.297 82 A C 0.372 177.977 177.584 0.035 0.000 1.340 82 A CA 0.111 52.195 52.037 0.078 0.000 1.016 82 A CB -0.258 18.756 19.000 0.024 0.000 1.122 82 A HN 0.170 nan 8.150 nan 0.000 0.537 83 A N 2.115 124.966 122.820 0.051 0.000 2.593 83 A HA 0.896 5.218 4.320 0.003 0.000 0.304 83 A C -0.162 177.345 177.584 -0.128 0.000 1.233 83 A CA -0.467 51.483 52.037 -0.145 0.000 0.661 83 A CB 0.594 19.317 19.000 -0.462 0.000 1.338 83 A HN 0.619 nan 8.150 nan 0.000 0.495 84 T N 0.631 115.011 114.554 -0.290 0.000 2.823 84 T HA 0.615 4.967 4.350 0.003 0.000 0.279 84 T C -1.630 172.765 174.700 -0.507 0.000 0.998 84 T CA 0.244 62.166 62.100 -0.297 0.000 0.994 84 T CB 0.519 69.194 68.868 -0.322 0.000 0.960 84 T HN 0.342 nan 8.240 nan 0.000 0.448 85 Y N 1.969 122.104 120.300 -0.276 0.000 2.338 85 Y HA 0.517 5.069 4.550 0.003 0.000 0.328 85 Y C -0.498 175.369 175.900 -0.056 0.000 0.965 85 Y CA -1.189 56.898 58.100 -0.020 0.000 1.208 85 Y CB 0.703 39.270 38.460 0.179 0.000 1.132 85 Y HN 0.551 nan 8.280 nan 0.000 0.469 86 F N 2.515 122.685 119.950 0.368 0.000 2.399 86 F HA 0.537 5.065 4.527 0.002 0.000 0.334 86 F C 0.514 176.373 175.800 0.099 0.000 1.097 86 F CA -1.197 56.971 58.000 0.279 0.000 1.076 86 F CB 0.775 40.008 39.000 0.390 0.000 1.162 86 F HN 0.444 nan 8.300 nan 0.000 0.495 87 c N 1.990 120.513 118.600 -0.128 0.000 2.366 87 c HA 0.772 5.344 4.570 0.003 0.000 0.345 87 c C -0.602 173.222 174.090 -0.444 0.000 1.209 87 c CA -0.645 55.243 56.329 -0.734 0.000 2.050 87 c CB 1.322 43.035 42.510 -1.329 0.000 2.359 87 c HN 0.826 nan 8.230 nan 0.000 0.527 88 Q N 2.180 121.639 119.800 -0.569 0.000 2.289 88 Q HA 0.454 4.796 4.340 0.003 0.000 0.270 88 Q C -1.949 173.629 176.000 -0.703 0.000 1.038 88 Q CA 0.056 55.472 55.803 -0.646 0.000 0.812 88 Q CB 2.185 30.571 28.738 -0.586 0.000 1.300 88 Q HN 1.035 nan 8.270 nan 0.000 0.427 89 N N 2.374 120.630 118.700 -0.740 0.000 2.478 89 N HA 0.281 5.023 4.740 0.003 0.000 0.291 89 N C -0.333 174.894 175.510 -0.472 0.000 1.090 89 N CA -0.314 52.279 53.050 -0.761 0.000 0.911 89 N CB 0.888 38.880 38.487 -0.825 0.000 1.546 89 N HN 0.589 nan 8.380 nan 0.000 0.500 90 W N 1.656 122.890 121.300 -0.111 0.000 2.468 90 W HA 0.033 4.695 4.660 0.002 0.000 0.262 90 W C 1.669 178.173 176.519 -0.025 0.000 1.241 90 W CA 0.038 57.380 57.345 -0.004 0.000 1.232 90 W CB 0.218 29.751 29.460 0.121 0.000 1.124 90 W HN 0.437 nan 8.180 nan 0.000 0.597 91 R N -0.348 120.221 120.500 0.116 0.000 2.312 91 R HA 0.105 4.447 4.340 0.003 0.000 0.205 91 R C 0.886 177.182 176.300 -0.007 0.000 0.904 91 R CA 0.030 56.170 56.100 0.066 0.000 1.052 91 R CB 0.167 30.504 30.300 0.062 0.000 1.014 91 R HN -0.083 nan 8.270 nan 0.000 0.503 92 S N 0.064 115.719 115.700 -0.074 0.000 2.634 92 S HA 0.315 4.787 4.470 0.003 0.000 0.261 92 S C -0.097 174.484 174.600 -0.031 0.000 1.271 92 S CA -0.560 57.592 58.200 -0.081 0.000 0.985 92 S CB 1.481 64.587 63.200 -0.157 0.000 0.968 92 S HN 0.210 nan 8.310 nan 0.000 0.568 93 S N 0.777 116.465 115.700 -0.021 0.000 2.689 93 S HA 0.506 4.978 4.470 0.003 0.000 0.274 93 S C -3.133 171.473 174.600 0.009 0.000 1.176 93 S CA -1.277 56.927 58.200 0.007 0.000 1.014 93 S CB 0.885 64.100 63.200 0.025 0.000 1.071 93 S HN 0.435 nan 8.310 nan 0.000 0.478 94 P HA 0.330 nan 4.420 nan 0.000 0.273 94 P C 0.988 178.286 177.300 -0.004 0.000 1.250 94 P CA -0.368 62.755 63.100 0.039 0.000 0.793 94 P CB 0.302 32.044 31.700 0.070 0.000 1.011 95 T N -0.744 113.800 114.554 -0.018 0.000 2.929 95 T HA -0.001 4.351 4.350 0.003 0.000 0.271 95 T C 0.140 174.593 174.700 -0.413 0.000 1.085 95 T CA 1.026 62.987 62.100 -0.232 0.000 1.125 95 T CB -0.652 68.029 68.868 -0.311 0.000 0.874 95 T HN 0.198 nan 8.240 nan 0.000 0.494 96 F N 0.563 120.422 119.950 -0.151 0.000 2.458 96 F HA 0.591 5.120 4.527 0.003 0.000 0.336 96 F C 1.143 176.921 175.800 -0.036 0.000 1.114 96 F CA -1.164 56.771 58.000 -0.109 0.000 0.987 96 F CB 1.177 40.095 39.000 -0.137 0.000 1.130 96 F HN -0.014 nan 8.300 nan 0.000 0.458 97 G N 0.990 109.881 108.800 0.152 0.000 2.647 97 G HA2 0.327 4.289 3.960 0.003 0.000 0.271 97 G HA3 0.327 4.289 3.960 0.003 0.000 0.271 97 G C 0.608 175.676 174.900 0.279 0.000 1.300 97 G CA -0.008 45.174 45.100 0.137 0.000 0.997 97 G HN 0.851 nan 8.290 nan 0.000 0.533 98 A N -1.173 121.763 122.820 0.194 0.000 2.275 98 A HA 0.578 4.900 4.320 0.003 0.000 0.212 98 A C 1.410 179.085 177.584 0.151 0.000 1.201 98 A CA 1.226 53.389 52.037 0.211 0.000 0.843 98 A CB -0.982 18.087 19.000 0.115 0.000 0.873 98 A HN 2.545 nan 8.150 nan 0.000 0.492 99 G N -1.792 107.026 108.800 0.030 0.000 2.795 99 G HA2 0.012 3.973 3.960 0.003 0.000 0.664 99 G HA3 0.012 3.973 3.960 0.003 0.000 0.664 99 G C -0.342 174.451 174.900 -0.179 0.000 1.381 99 G CA -0.238 44.574 45.100 -0.479 0.000 0.853 99 G HN 0.738 nan 8.290 nan 0.000 0.545 100 T N 0.833 115.299 114.554 -0.147 0.000 3.038 100 T HA 0.398 4.750 4.350 0.003 0.000 0.344 100 T C 0.160 174.883 174.700 0.038 0.000 1.054 100 T CA -0.489 61.621 62.100 0.017 0.000 1.092 100 T CB 0.999 69.940 68.868 0.121 0.000 1.031 100 T HN 0.736 nan 8.240 nan 0.000 0.482 101 K N 3.704 124.105 120.400 0.003 0.000 2.382 101 K HA 0.328 4.649 4.320 0.003 0.000 0.286 101 K C -0.351 176.294 176.600 0.076 0.000 1.062 101 K CA -0.483 55.821 56.287 0.028 0.000 1.000 101 K CB 0.132 32.647 32.500 0.024 0.000 0.954 101 K HN 0.305 nan 8.250 nan 0.000 0.470 102 L N 4.070 125.364 121.223 0.118 0.000 2.322 102 L HA 0.407 4.748 4.340 0.003 0.000 0.279 102 L C -1.148 175.783 176.870 0.103 0.000 1.036 102 L CA 0.099 55.006 54.840 0.113 0.000 0.807 102 L CB 1.548 43.695 42.059 0.147 0.000 1.226 102 L HN 0.681 nan 8.230 nan 0.000 0.433 103 E N 4.053 124.309 120.200 0.095 0.000 2.272 103 E HA 0.385 4.737 4.350 0.003 0.000 0.269 103 E C -1.415 175.227 176.600 0.070 0.000 0.877 103 E CA -0.691 55.773 56.400 0.107 0.000 0.755 103 E CB 2.473 32.285 29.700 0.187 0.000 1.192 103 E HN 0.610 nan 8.360 nan 0.000 0.422 104 L N 3.126 124.358 121.223 0.015 0.000 2.315 104 L HA 0.234 4.576 4.340 0.003 0.000 0.283 104 L C -0.310 176.483 176.870 -0.128 0.000 1.089 104 L CA -0.163 54.648 54.840 -0.048 0.000 0.833 104 L CB 0.221 42.234 42.059 -0.077 0.000 1.170 104 L HN 0.351 nan 8.230 nan 0.000 0.442 105 K N 6.525 126.873 120.400 -0.086 0.000 2.310 105 K HA 0.264 4.586 4.320 0.003 0.000 0.290 105 K C -0.551 175.894 176.600 -0.258 0.000 1.077 105 K CA -0.486 55.734 56.287 -0.113 0.000 0.922 105 K CB 0.403 32.946 32.500 0.072 0.000 1.057 105 K HN 0.748 nan 8.250 nan 0.000 0.479 106 R N 0.910 121.035 120.500 -0.625 0.000 2.873 106 R HA 0.360 4.701 4.340 0.003 0.000 0.264 106 R C -0.466 175.736 176.300 -0.162 0.000 1.026 106 R CA -0.899 54.970 56.100 -0.386 0.000 1.002 106 R CB 0.449 30.494 30.300 -0.425 0.000 1.174 106 R HN 0.412 nan 8.270 nan 0.000 0.488 107 T N -0.778 113.761 114.554 -0.026 0.000 2.937 107 T HA 0.089 4.441 4.350 0.003 0.000 0.316 107 T C 0.749 175.559 174.700 0.183 0.000 1.079 107 T CA -0.804 61.346 62.100 0.083 0.000 1.131 107 T CB 0.582 69.482 68.868 0.054 0.000 1.000 107 T HN 0.322 nan 8.240 nan 0.000 0.549 108 V N 2.247 122.299 119.914 0.231 0.000 2.720 108 V HA 0.372 4.494 4.120 0.003 0.000 0.307 108 V C 0.763 177.010 176.094 0.255 0.000 1.071 108 V CA 0.575 63.050 62.300 0.292 0.000 1.199 108 V CB -0.288 31.653 31.823 0.198 0.000 0.900 108 V HN 1.262 nan 8.190 nan 0.000 0.494 109 A N 4.884 127.900 122.820 0.327 0.000 2.414 109 A HA 0.874 5.196 4.320 0.003 0.000 0.306 109 A C -0.173 177.558 177.584 0.244 0.000 1.054 109 A CA -0.239 51.942 52.037 0.239 0.000 0.724 109 A CB 1.626 20.739 19.000 0.190 0.000 1.267 109 A HN 1.314 nan 8.150 nan 0.000 0.418 110 A N 3.372 126.294 122.820 0.171 0.000 2.331 110 A HA 0.747 5.069 4.320 0.003 0.000 0.283 110 A C -2.412 175.221 177.584 0.083 0.000 1.142 110 A CA -1.560 50.552 52.037 0.125 0.000 0.812 110 A CB -0.185 18.879 19.000 0.106 0.000 1.074 110 A HN 0.588 nan 8.150 nan 0.000 0.497 111 P HA 0.160 nan 4.420 nan 0.000 0.271 111 P C -0.411 176.929 177.300 0.066 0.000 1.216 111 P CA 0.032 63.194 63.100 0.104 0.000 0.771 111 P CB 0.800 32.473 31.700 -0.044 0.000 0.864 112 S N 1.451 117.230 115.700 0.132 0.000 2.548 112 S HA 0.351 4.823 4.470 0.003 0.000 0.277 112 S C 0.305 174.935 174.600 0.050 0.000 1.315 112 S CA -0.591 57.650 58.200 0.067 0.000 1.050 112 S CB 0.572 63.919 63.200 0.244 0.000 0.918 112 S HN 0.256 nan 8.310 nan 0.000 0.497 113 V N 3.457 123.200 119.914 -0.285 0.000 2.604 113 V HA 0.653 4.775 4.120 0.003 0.000 0.305 113 V C -0.989 174.781 176.094 -0.540 0.000 1.043 113 V CA -0.676 61.499 62.300 -0.208 0.000 0.888 113 V CB 1.028 32.742 31.823 -0.181 0.000 0.995 113 V HN 0.801 nan 8.190 nan 0.000 0.429 114 F N 3.584 123.495 119.950 -0.064 0.000 2.591 114 F HA 0.686 5.215 4.527 0.003 0.000 0.309 114 F C -0.373 175.250 175.800 -0.296 0.000 1.098 114 F CA -0.566 57.308 58.000 -0.210 0.000 0.937 114 F CB 2.024 40.884 39.000 -0.234 0.000 1.250 114 F HN 0.344 nan 8.300 nan 0.000 0.447 115 I N 2.230 122.635 120.570 -0.276 0.000 2.569 115 I HA 0.621 4.793 4.170 0.003 0.000 0.296 115 I C -1.730 174.085 176.117 -0.505 0.000 1.028 115 I CA -0.632 60.560 61.300 -0.180 0.000 1.082 115 I CB 1.383 39.442 38.000 0.098 0.000 1.264 115 I HN 0.436 nan 8.210 nan 0.000 0.429 116 F N 7.646 127.623 119.950 0.044 0.000 2.507 116 F HA 0.548 5.077 4.527 0.003 0.000 0.328 116 F C -2.198 173.436 175.800 -0.277 0.000 1.136 116 F CA -2.085 55.852 58.000 -0.106 0.000 0.930 116 F CB 1.406 40.391 39.000 -0.025 0.000 1.166 116 F HN 0.240 nan 8.300 nan 0.000 0.436 117 P HA 0.261 nan 4.420 nan 0.000 0.276 117 P C -2.722 174.459 177.300 -0.199 0.000 1.244 117 P CA -1.737 61.056 63.100 -0.513 0.000 0.801 117 P CB 0.271 31.645 31.700 -0.543 0.000 1.006 118 P HA 0.029 nan 4.420 nan 0.000 0.268 118 P C 0.321 177.538 177.300 -0.139 0.000 1.205 118 P CA 0.251 63.194 63.100 -0.261 0.000 0.771 118 P CB 0.063 31.438 31.700 -0.543 0.000 0.858 119 S N 1.175 116.813 115.700 -0.104 0.000 2.589 119 S HA 0.066 4.538 4.470 0.003 0.000 0.265 119 S C 0.529 175.105 174.600 -0.039 0.000 1.342 119 S CA -0.090 58.075 58.200 -0.057 0.000 1.005 119 S CB 0.382 63.549 63.200 -0.054 0.000 0.909 119 S HN 0.328 nan 8.310 nan 0.000 0.555 120 D N 0.764 121.159 120.400 -0.009 0.000 2.162 120 D HA -0.073 4.568 4.640 0.003 0.000 0.203 120 D C 2.126 178.424 176.300 -0.002 0.000 0.967 120 D CA 1.227 55.232 54.000 0.009 0.000 0.840 120 D CB -0.100 40.713 40.800 0.022 0.000 0.972 120 D HN 0.788 nan 8.370 nan 0.000 0.482 121 E N 1.122 121.315 120.200 -0.013 0.000 2.085 121 E HA -0.306 4.045 4.350 0.003 0.000 0.194 121 E C 1.956 178.542 176.600 -0.024 0.000 0.994 121 E CA 0.964 57.354 56.400 -0.016 0.000 0.801 121 E CB -0.509 29.179 29.700 -0.021 0.000 0.743 121 E HN 0.420 nan 8.360 nan 0.000 0.453 122 Q N 0.821 120.597 119.800 -0.039 0.000 2.046 122 Q HA -0.105 4.237 4.340 0.003 0.000 0.200 122 Q C 2.587 178.561 176.000 -0.044 0.000 0.975 122 Q CA 1.115 56.887 55.803 -0.052 0.000 0.836 122 Q CB -0.033 28.655 28.738 -0.083 0.000 0.896 122 Q HN 0.343 nan 8.270 nan 0.000 0.428 123 L N 0.355 121.556 121.223 -0.037 0.000 2.083 123 L HA -0.194 4.147 4.340 0.003 0.000 0.209 123 L C 2.473 179.348 176.870 0.008 0.000 1.083 123 L CA 1.147 55.981 54.840 -0.010 0.000 0.752 123 L CB -0.530 41.548 42.059 0.031 0.000 0.899 123 L HN 0.131 nan 8.230 nan 0.000 0.433 124 K N 0.503 120.907 120.400 0.007 0.000 2.077 124 K HA -0.277 4.044 4.320 0.003 0.000 0.213 124 K C 2.478 179.080 176.600 0.003 0.000 1.051 124 K CA 2.322 58.613 56.287 0.008 0.000 0.929 124 K CB -0.321 32.181 32.500 0.003 0.000 0.715 124 K HN 0.469 nan 8.250 nan 0.000 0.451 125 S N -1.498 114.198 115.700 -0.006 0.000 2.348 125 S HA -0.099 4.373 4.470 0.003 0.000 0.221 125 S C 1.665 176.262 174.600 -0.005 0.000 1.033 125 S CA 1.505 59.700 58.200 -0.009 0.000 1.010 125 S CB 0.031 63.221 63.200 -0.017 0.000 0.891 125 S HN 0.505 nan 8.310 nan 0.000 0.442 126 G N -0.677 108.119 108.800 -0.006 0.000 3.246 126 G HA2 0.075 4.037 3.960 0.003 0.000 0.218 126 G HA3 0.075 4.037 3.960 0.003 0.000 0.218 126 G C 0.159 175.058 174.900 -0.003 0.000 0.978 126 G CA 0.122 45.223 45.100 0.002 0.000 0.825 126 G HN 0.731 nan 8.290 nan 0.000 0.546 127 T N 0.347 114.887 114.554 -0.024 0.000 2.938 127 T HA 0.802 5.154 4.350 0.003 0.000 0.285 127 T C -0.372 174.277 174.700 -0.086 0.000 1.028 127 T CA 0.083 62.158 62.100 -0.042 0.000 1.005 127 T CB 2.210 71.050 68.868 -0.046 0.000 1.157 127 T HN 1.363 nan 8.240 nan 0.000 0.550 128 A N 1.157 123.901 122.820 -0.127 0.000 2.411 128 A HA 0.664 4.986 4.320 0.003 0.000 0.285 128 A C -0.333 177.098 177.584 -0.254 0.000 1.129 128 A CA -0.705 51.181 52.037 -0.251 0.000 0.736 128 A CB 0.946 19.726 19.000 -0.367 0.000 1.186 128 A HN 0.597 nan 8.150 nan 0.000 0.445 129 S N 0.776 116.336 115.700 -0.234 0.000 2.489 129 S HA 0.637 5.109 4.470 0.003 0.000 0.291 129 S C -0.343 174.129 174.600 -0.213 0.000 1.151 129 S CA -0.478 57.604 58.200 -0.197 0.000 1.082 129 S CB 1.459 64.581 63.200 -0.130 0.000 1.019 129 S HN 0.668 nan 8.310 nan 0.000 0.492 130 V N 3.949 123.736 119.914 -0.211 0.000 2.482 130 V HA 0.405 4.526 4.120 0.003 0.000 0.295 130 V C -0.607 175.516 176.094 0.049 0.000 1.026 130 V CA -0.611 61.619 62.300 -0.116 0.000 0.856 130 V CB 1.748 33.448 31.823 -0.205 0.000 1.001 130 V HN 0.675 nan 8.190 nan 0.000 0.424 131 V N 4.047 124.148 119.914 0.311 0.000 2.459 131 V HA 0.480 4.602 4.120 0.003 0.000 0.295 131 V C -0.156 176.336 176.094 0.664 0.000 1.029 131 V CA -0.471 62.107 62.300 0.463 0.000 0.874 131 V CB 1.824 33.821 31.823 0.290 0.000 0.985 131 V HN 0.975 nan 8.190 nan 0.000 0.438 132 c N 6.803 125.774 118.600 0.619 0.000 2.379 132 c HA 0.832 5.403 4.570 0.003 0.000 0.323 132 c C -0.601 173.670 174.090 0.302 0.000 1.262 132 c CA -0.637 55.886 56.329 0.322 0.000 1.581 132 c CB 0.583 43.029 42.510 -0.107 0.000 2.221 132 c HN 0.869 nan 8.230 nan 0.000 0.497 133 L N 6.350 127.767 121.223 0.322 0.000 2.341 133 L HA 0.832 5.174 4.340 0.003 0.000 0.278 133 L C -1.489 175.559 176.870 0.297 0.000 1.005 133 L CA -0.171 54.872 54.840 0.338 0.000 0.818 133 L CB 1.512 43.842 42.059 0.452 0.000 1.259 133 L HN 0.583 nan 8.230 nan 0.000 0.418 134 L N 4.892 126.283 121.223 0.279 0.000 2.345 134 L HA 0.523 4.865 4.340 0.003 0.000 0.274 134 L C -0.536 176.622 176.870 0.481 0.000 0.999 134 L CA -0.171 54.841 54.840 0.286 0.000 0.849 134 L CB 1.085 43.193 42.059 0.083 0.000 1.220 134 L HN 0.591 nan 8.230 nan 0.000 0.422 135 N N 2.430 121.371 118.700 0.402 0.000 2.419 135 N HA 0.366 5.108 4.740 0.003 0.000 0.277 135 N C -0.560 175.087 175.510 0.228 0.000 1.006 135 N CA -0.351 52.873 53.050 0.290 0.000 0.923 135 N CB 0.542 39.185 38.487 0.260 0.000 1.140 135 N HN 0.519 nan 8.380 nan 0.000 0.488 136 N N 1.493 120.204 118.700 0.019 0.000 2.641 136 N HA -0.230 4.512 4.740 0.003 0.000 0.267 136 N C -1.517 174.007 175.510 0.023 0.000 1.087 136 N CA 0.438 53.450 53.050 -0.063 0.000 0.731 136 N CB -1.370 37.123 38.487 0.010 0.000 0.886 136 N HN 0.374 nan 8.380 nan 0.000 0.547 137 F N -1.229 118.763 119.950 0.069 0.000 2.529 137 F HA 0.715 5.244 4.527 0.003 0.000 0.320 137 F C -0.639 175.283 175.800 0.204 0.000 1.118 137 F CA -1.472 56.529 58.000 0.001 0.000 0.915 137 F CB 0.973 39.782 39.000 -0.318 0.000 1.161 137 F HN 0.028 nan 8.300 nan 0.000 0.445 138 Y N 5.345 125.842 120.300 0.329 0.000 2.429 138 Y HA 0.645 5.196 4.550 0.003 0.000 0.342 138 Y C -2.436 173.769 175.900 0.509 0.000 1.004 138 Y CA -2.440 55.900 58.100 0.401 0.000 1.075 138 Y CB 2.408 41.010 38.460 0.236 0.000 1.214 138 Y HN 0.499 nan 8.280 nan 0.000 0.455 139 P HA 0.127 nan 4.420 nan 0.000 0.312 139 P C 0.143 177.383 177.300 -0.099 0.000 1.307 139 P CA 0.125 62.731 63.100 -0.823 0.000 0.738 139 P CB 1.053 32.401 31.700 -0.586 0.000 1.422 140 R N -0.639 119.684 120.500 -0.295 0.000 2.075 140 R HA -0.017 4.325 4.340 0.003 0.000 0.226 140 R C 0.356 176.641 176.300 -0.026 0.000 1.114 140 R CA 0.846 56.744 56.100 -0.338 0.000 0.972 140 R CB -0.255 29.645 30.300 -0.666 0.000 0.869 140 R HN 0.432 nan 8.270 nan 0.000 0.437 141 E N -0.002 120.162 120.200 -0.059 0.000 2.392 141 E HA 0.331 4.683 4.350 0.003 0.000 0.264 141 E C -1.017 175.580 176.600 -0.005 0.000 1.024 141 E CA 0.484 56.853 56.400 -0.050 0.000 0.903 141 E CB 1.537 31.187 29.700 -0.083 0.000 0.963 141 E HN 0.408 nan 8.360 nan 0.000 0.432 142 A N 2.650 125.436 122.820 -0.057 0.000 2.567 142 A HA 0.661 4.982 4.320 0.003 0.000 0.291 142 A C -1.427 176.097 177.584 -0.101 0.000 1.048 142 A CA -0.846 51.130 52.037 -0.100 0.000 0.661 142 A CB 1.288 20.102 19.000 -0.311 0.000 1.288 142 A HN 0.353 nan 8.150 nan 0.000 0.424 143 K N 0.186 120.521 120.400 -0.108 0.000 2.471 143 K HA 0.663 4.985 4.320 0.003 0.000 0.252 143 K C -1.711 174.823 176.600 -0.110 0.000 0.938 143 K CA -0.282 55.954 56.287 -0.085 0.000 0.796 143 K CB 2.073 34.533 32.500 -0.066 0.000 1.161 143 K HN 0.582 nan 8.250 nan 0.000 0.425 144 V N 4.720 124.576 119.914 -0.097 0.000 2.384 144 V HA 0.389 4.511 4.120 0.003 0.000 0.287 144 V C -0.629 175.382 176.094 -0.138 0.000 1.020 144 V CA -0.678 61.524 62.300 -0.163 0.000 0.850 144 V CB 1.491 33.216 31.823 -0.164 0.000 0.987 144 V HN 0.714 nan 8.190 nan 0.000 0.436 145 Q N 3.365 123.056 119.800 -0.182 0.000 2.312 145 Q HA 0.460 4.802 4.340 0.003 0.000 0.263 145 Q C -1.516 174.399 176.000 -0.142 0.000 0.995 145 Q CA -0.410 55.341 55.803 -0.087 0.000 0.853 145 Q CB 2.679 31.390 28.738 -0.045 0.000 1.300 145 Q HN 0.718 nan 8.270 nan 0.000 0.448 146 W N 2.167 123.481 121.300 0.023 0.000 2.417 146 W HA 0.400 5.061 4.660 0.003 0.000 0.315 146 W C -0.367 176.162 176.519 0.017 0.000 1.045 146 W CA -0.555 56.813 57.345 0.039 0.000 1.221 146 W CB 1.433 30.927 29.460 0.057 0.000 1.309 146 W HN 0.247 nan 8.180 nan 0.000 0.453 147 K N 3.330 123.899 120.400 0.282 0.000 2.464 147 K HA 0.383 4.705 4.320 0.003 0.000 0.252 147 K C -0.858 175.779 176.600 0.061 0.000 1.000 147 K CA -0.706 55.653 56.287 0.121 0.000 0.951 147 K CB 1.635 34.159 32.500 0.040 0.000 1.183 147 K HN 0.144 nan 8.250 nan 0.000 0.445 148 V N 4.854 124.754 119.914 -0.023 0.000 2.427 148 V HA -0.007 4.115 4.120 0.003 0.000 0.268 148 V C 0.482 176.413 176.094 -0.273 0.000 1.046 148 V CA 0.013 62.150 62.300 -0.272 0.000 0.970 148 V CB 0.168 31.800 31.823 -0.319 0.000 1.001 148 V HN 0.884 nan 8.190 nan 0.000 0.476 149 D N 3.272 123.481 120.400 -0.319 0.000 3.321 149 D HA -0.288 4.354 4.640 0.003 0.000 0.178 149 D C 1.258 177.499 176.300 -0.098 0.000 1.208 149 D CA 1.625 55.529 54.000 -0.160 0.000 1.074 149 D CB -0.417 40.361 40.800 -0.038 0.000 0.560 149 D HN 0.637 nan 8.370 nan 0.000 0.618 150 N N 0.726 119.393 118.700 -0.055 0.000 2.453 150 N HA 0.060 4.802 4.740 0.003 0.000 0.183 150 N C 0.323 175.816 175.510 -0.028 0.000 1.041 150 N CA 0.769 53.796 53.050 -0.038 0.000 0.900 150 N CB 0.013 38.484 38.487 -0.025 0.000 0.961 150 N HN 0.370 nan 8.380 nan 0.000 0.443 151 A N 1.499 124.298 122.820 -0.034 0.000 2.279 151 A HA 0.294 4.616 4.320 0.003 0.000 0.306 151 A C 0.032 177.613 177.584 -0.004 0.000 1.300 151 A CA -0.372 51.653 52.037 -0.020 0.000 0.925 151 A CB 0.287 19.273 19.000 -0.024 0.000 1.152 151 A HN 0.249 nan 8.150 nan 0.000 0.544 152 L N 2.393 123.624 121.223 0.013 0.000 2.529 152 L HA 0.041 4.383 4.340 0.003 0.000 0.287 152 L C 0.265 177.164 176.870 0.048 0.000 1.241 152 L CA 0.644 55.508 54.840 0.040 0.000 0.857 152 L CB 0.465 42.542 42.059 0.030 0.000 1.113 152 L HN 0.688 nan 8.230 nan 0.000 0.504 153 Q N 2.648 122.502 119.800 0.090 0.000 2.359 153 Q HA 0.576 4.918 4.340 0.003 0.000 0.275 153 Q C -1.222 174.829 176.000 0.084 0.000 1.082 153 Q CA -0.681 55.169 55.803 0.078 0.000 0.849 153 Q CB 2.087 30.882 28.738 0.095 0.000 1.377 153 Q HN 0.636 nan 8.270 nan 0.000 0.452 154 S N -1.477 114.257 115.700 0.056 0.000 2.543 154 S HA 0.516 4.987 4.470 0.003 0.000 0.273 154 S C -0.121 174.499 174.600 0.033 0.000 1.152 154 S CA 0.379 58.611 58.200 0.053 0.000 0.910 154 S CB 1.081 64.305 63.200 0.040 0.000 1.105 154 S HN 0.918 nan 8.310 nan 0.000 0.465 155 G N 3.405 112.227 108.800 0.035 0.000 2.198 155 G HA2 -0.239 3.723 3.960 0.003 0.000 0.260 155 G HA3 -0.239 3.723 3.960 0.003 0.000 0.260 155 G C 0.137 175.039 174.900 0.005 0.000 1.025 155 G CA 0.629 45.741 45.100 0.020 0.000 0.769 155 G HN 1.091 nan 8.290 nan 0.000 0.507 156 N N -0.919 117.777 118.700 -0.007 0.000 2.240 156 N HA 0.247 4.988 4.740 0.003 0.000 0.240 156 N C 0.234 175.702 175.510 -0.070 0.000 1.277 156 N CA 0.697 53.724 53.050 -0.038 0.000 0.873 156 N CB 0.210 38.668 38.487 -0.047 0.000 1.222 156 N HN 0.823 nan 8.380 nan 0.000 0.507 157 S N -0.525 115.155 115.700 -0.033 0.000 2.667 157 S HA 0.705 5.176 4.470 0.003 0.000 0.292 157 S C -0.914 173.710 174.600 0.040 0.000 1.126 157 S CA -0.707 57.478 58.200 -0.026 0.000 0.881 157 S CB 2.376 65.579 63.200 0.006 0.000 1.132 157 S HN 0.193 nan 8.310 nan 0.000 0.492 158 Q N -0.109 119.731 119.800 0.067 0.000 2.501 158 Q HA 0.621 4.963 4.340 0.003 0.000 0.288 158 Q C -1.521 174.546 176.000 0.112 0.000 1.051 158 Q CA -0.932 54.916 55.803 0.075 0.000 0.788 158 Q CB 2.197 30.961 28.738 0.044 0.000 1.469 158 Q HN 0.781 nan 8.270 nan 0.000 0.416 159 E N 0.153 120.410 120.200 0.096 0.000 2.336 159 E HA 0.685 5.036 4.350 0.003 0.000 0.267 159 E C -1.424 175.228 176.600 0.087 0.000 0.906 159 E CA -0.618 55.846 56.400 0.107 0.000 0.781 159 E CB 2.556 32.315 29.700 0.099 0.000 1.261 159 E HN 0.329 nan 8.360 nan 0.000 0.436 160 S N 0.441 116.200 115.700 0.098 0.000 2.546 160 S HA 0.537 5.009 4.470 0.003 0.000 0.274 160 S C -1.604 173.062 174.600 0.110 0.000 1.121 160 S CA -0.604 57.648 58.200 0.087 0.000 0.887 160 S CB 1.485 64.728 63.200 0.072 0.000 1.094 160 S HN 0.220 nan 8.310 nan 0.000 0.474 161 V N 3.387 123.363 119.914 0.103 0.000 2.531 161 V HA 0.502 4.624 4.120 0.003 0.000 0.301 161 V C 0.394 176.563 176.094 0.124 0.000 1.034 161 V CA -0.910 61.470 62.300 0.134 0.000 0.865 161 V CB 1.632 33.534 31.823 0.131 0.000 0.995 161 V HN 1.009 nan 8.190 nan 0.000 0.424 162 T N 1.467 116.092 114.554 0.119 0.000 2.898 162 T HA 0.349 4.701 4.350 0.003 0.000 0.301 162 T C 0.072 174.857 174.700 0.142 0.000 1.049 162 T CA -0.595 61.556 62.100 0.084 0.000 1.095 162 T CB 1.021 69.905 68.868 0.027 0.000 0.976 162 T HN 0.610 nan 8.240 nan 0.000 0.539 163 E N 0.943 121.192 120.200 0.082 0.000 2.397 163 E HA 0.082 4.434 4.350 0.003 0.000 0.254 163 E C 0.308 176.847 176.600 -0.101 0.000 1.231 163 E CA -0.419 56.031 56.400 0.084 0.000 0.954 163 E CB 0.415 30.141 29.700 0.043 0.000 1.024 163 E HN 0.777 nan 8.360 nan 0.000 0.481 164 Q N 1.275 120.933 119.800 -0.236 0.000 2.283 164 Q HA -0.097 4.245 4.340 0.003 0.000 0.301 164 Q C -0.173 175.669 176.000 -0.264 0.000 1.063 164 Q CA 0.452 55.967 55.803 -0.481 0.000 0.952 164 Q CB 0.464 28.995 28.738 -0.345 0.000 1.166 164 Q HN 0.276 nan 8.270 nan 0.000 0.381 165 D N 1.325 121.562 120.400 -0.271 0.000 2.372 165 D HA -0.030 4.612 4.640 0.003 0.000 0.243 165 D C 0.556 176.784 176.300 -0.120 0.000 1.121 165 D CA 0.478 54.383 54.000 -0.159 0.000 0.898 165 D CB 1.084 41.796 40.800 -0.147 0.000 1.202 165 D HN 0.769 nan 8.370 nan 0.000 0.428 166 S N 3.484 119.138 115.700 -0.076 0.000 2.368 166 S HA -0.155 4.317 4.470 0.003 0.000 0.224 166 S C 1.726 176.300 174.600 -0.043 0.000 1.029 166 S CA 0.740 58.911 58.200 -0.049 0.000 0.988 166 S CB 0.128 63.312 63.200 -0.027 0.000 0.838 166 S HN 0.466 nan 8.310 nan 0.000 0.462 167 K N 1.758 122.132 120.400 -0.045 0.000 1.995 167 K HA -0.049 4.273 4.320 0.003 0.000 0.207 167 K C 1.661 178.230 176.600 -0.051 0.000 1.041 167 K CA 1.579 57.844 56.287 -0.037 0.000 0.942 167 K CB -0.143 32.340 32.500 -0.029 0.000 0.731 167 K HN 0.534 nan 8.250 nan 0.000 0.439 168 D N -1.334 119.026 120.400 -0.066 0.000 2.349 168 D HA 0.062 4.704 4.640 0.003 0.000 0.214 168 D C -0.130 176.101 176.300 -0.115 0.000 1.063 168 D CA 0.261 54.217 54.000 -0.073 0.000 0.847 168 D CB 0.517 41.286 40.800 -0.052 0.000 0.933 168 D HN 0.091 nan 8.370 nan 0.000 0.513 169 S N -1.088 114.523 115.700 -0.148 0.000 3.261 169 S HA -0.200 4.271 4.470 0.003 0.000 0.287 169 S C 0.674 175.105 174.600 -0.281 0.000 1.281 169 S CA 1.142 59.211 58.200 -0.219 0.000 1.053 169 S CB -2.517 60.545 63.200 -0.231 0.000 1.251 169 S HN 0.854 nan 8.310 nan 0.000 0.659 170 T N -1.094 113.320 114.554 -0.234 0.000 2.824 170 T HA 0.680 5.031 4.350 0.003 0.000 0.277 170 T C -0.053 174.364 174.700 -0.472 0.000 0.975 170 T CA -0.437 61.531 62.100 -0.220 0.000 0.966 170 T CB 0.688 69.469 68.868 -0.144 0.000 1.054 170 T HN 0.183 nan 8.240 nan 0.000 0.533 171 Y N -0.875 119.190 120.300 -0.393 0.000 2.602 171 Y HA 0.641 5.193 4.550 0.003 0.000 0.330 171 Y C 0.471 175.830 175.900 -0.902 0.000 1.114 171 Y CA -0.879 56.877 58.100 -0.572 0.000 1.182 171 Y CB 2.417 40.532 38.460 -0.574 0.000 1.305 171 Y HN 0.748 nan 8.280 nan 0.000 0.502 172 S N 1.563 117.076 115.700 -0.311 0.000 2.548 172 S HA 0.620 5.092 4.470 0.003 0.000 0.276 172 S C -1.765 172.950 174.600 0.193 0.000 1.129 172 S CA -0.706 57.433 58.200 -0.101 0.000 0.931 172 S CB 1.648 64.844 63.200 -0.008 0.000 1.068 172 S HN 0.559 nan 8.310 nan 0.000 0.480 173 L N 2.757 124.234 121.223 0.424 0.000 2.381 173 L HA 0.862 5.204 4.340 0.003 0.000 0.268 173 L C -0.797 176.219 176.870 0.243 0.000 0.997 173 L CA -0.182 54.858 54.840 0.334 0.000 0.818 173 L CB 1.899 44.181 42.059 0.371 0.000 1.310 173 L HN 0.759 nan 8.230 nan 0.000 0.416 174 S N 2.598 118.410 115.700 0.187 0.000 2.614 174 S HA 0.629 5.100 4.470 0.003 0.000 0.288 174 S C -0.984 173.729 174.600 0.188 0.000 1.137 174 S CA -0.532 57.779 58.200 0.185 0.000 0.992 174 S CB 1.880 65.170 63.200 0.150 0.000 1.026 174 S HN 0.627 nan 8.310 nan 0.000 0.486 175 S N 1.768 117.618 115.700 0.249 0.000 2.578 175 S HA 0.793 5.265 4.470 0.003 0.000 0.301 175 S C -0.860 173.976 174.600 0.394 0.000 1.091 175 S CA -0.370 58.025 58.200 0.326 0.000 1.032 175 S CB 1.408 64.858 63.200 0.415 0.000 1.064 175 S HN 0.829 nan 8.310 nan 0.000 0.508 176 T N 3.891 118.605 114.554 0.267 0.000 3.008 176 T HA 0.310 4.662 4.350 0.003 0.000 0.328 176 T C -0.769 173.860 174.700 -0.119 0.000 1.020 176 T CA -0.351 61.804 62.100 0.091 0.000 1.043 176 T CB 0.556 69.449 68.868 0.043 0.000 1.010 176 T HN 0.520 nan 8.240 nan 0.000 0.466 177 L N 4.255 125.186 121.223 -0.487 0.000 2.360 177 L HA 0.503 4.845 4.340 0.003 0.000 0.276 177 L C -0.119 176.513 176.870 -0.397 0.000 1.121 177 L CA 0.591 55.005 54.840 -0.709 0.000 0.845 177 L CB 0.609 41.793 42.059 -1.458 0.000 1.143 177 L HN 0.531 nan 8.230 nan 0.000 0.452 178 T N 6.992 121.392 114.554 -0.257 0.000 2.833 178 T HA 0.563 4.915 4.350 0.003 0.000 0.297 178 T C -0.444 174.182 174.700 -0.122 0.000 1.015 178 T CA -0.543 61.458 62.100 -0.166 0.000 0.963 178 T CB 0.561 69.364 68.868 -0.109 0.000 0.955 178 T HN 0.577 nan 8.240 nan 0.000 0.449 179 L N 0.197 121.359 121.223 -0.103 0.000 2.303 179 L HA 0.911 5.253 4.340 0.003 0.000 0.256 179 L C 0.261 177.126 176.870 -0.009 0.000 1.034 179 L CA -1.323 53.496 54.840 -0.034 0.000 0.832 179 L CB 1.763 43.829 42.059 0.011 0.000 1.403 179 L HN 0.579 nan 8.230 nan 0.000 0.419 180 S N -0.350 115.367 115.700 0.030 0.000 2.608 180 S HA 0.158 4.630 4.470 0.003 0.000 0.261 180 S C 0.852 175.504 174.600 0.086 0.000 1.314 180 S CA -0.032 58.191 58.200 0.039 0.000 0.992 180 S CB 1.439 64.664 63.200 0.042 0.000 0.935 180 S HN 0.897 nan 8.310 nan 0.000 0.564 181 K N 0.908 121.353 120.400 0.076 0.000 2.001 181 K HA -0.176 4.146 4.320 0.003 0.000 0.214 181 K C 2.348 179.047 176.600 0.166 0.000 1.050 181 K CA 1.594 57.954 56.287 0.122 0.000 0.934 181 K CB -1.063 31.485 32.500 0.081 0.000 0.718 181 K HN 0.781 nan 8.250 nan 0.000 0.443 182 A N 1.264 124.151 122.820 0.113 0.000 1.892 182 A HA -0.264 4.058 4.320 0.003 0.000 0.218 182 A C 1.801 179.467 177.584 0.136 0.000 1.188 182 A CA 2.364 54.462 52.037 0.101 0.000 0.631 182 A CB -1.054 17.986 19.000 0.068 0.000 0.822 182 A HN 0.563 nan 8.150 nan 0.000 0.447 183 D N -2.090 118.399 120.400 0.149 0.000 2.126 183 D HA -0.236 4.406 4.640 0.003 0.000 0.190 183 D C 1.740 178.226 176.300 0.310 0.000 1.001 183 D CA 2.097 56.216 54.000 0.198 0.000 0.841 183 D CB -0.263 40.623 40.800 0.142 0.000 0.949 183 D HN 0.578 nan 8.370 nan 0.000 0.446 184 Y N 1.428 121.828 120.300 0.166 0.000 2.145 184 Y HA -0.081 4.471 4.550 0.003 0.000 0.286 184 Y C 1.130 177.192 175.900 0.270 0.000 1.145 184 Y CA 1.367 59.600 58.100 0.222 0.000 1.148 184 Y CB -0.135 38.359 38.460 0.058 0.000 0.981 184 Y HN -0.020 nan 8.280 nan 0.000 0.507 185 E N 0.397 120.644 120.200 0.078 0.000 2.379 185 E HA -0.020 4.332 4.350 0.003 0.000 0.209 185 E C 1.042 177.631 176.600 -0.017 0.000 1.284 185 E CA 0.025 56.398 56.400 -0.044 0.000 1.333 185 E CB 0.002 29.727 29.700 0.042 0.000 1.307 185 E HN 0.518 nan 8.360 nan 0.000 0.441 186 K N -0.620 119.793 120.400 0.021 0.000 2.436 186 K HA 0.112 4.434 4.320 0.003 0.000 0.198 186 K C -0.028 176.394 176.600 -0.297 0.000 1.174 186 K CA 0.242 56.461 56.287 -0.113 0.000 0.951 186 K CB 0.653 33.094 32.500 -0.098 0.000 1.040 186 K HN 0.114 nan 8.250 nan 0.000 0.536 187 H N -0.026 118.986 119.070 -0.097 0.000 2.569 187 H HA 0.181 4.739 4.556 0.003 0.000 0.357 187 H C 0.618 175.806 175.328 -0.233 0.000 1.153 187 H CA -0.546 55.385 56.048 -0.195 0.000 1.193 187 H CB 2.190 31.768 29.762 -0.306 0.000 1.602 187 H HN -0.117 nan 8.280 nan 0.000 0.523 188 K N 1.447 121.760 120.400 -0.145 0.000 2.063 188 K HA 0.149 4.471 4.320 0.003 0.000 0.204 188 K C -0.087 176.387 176.600 -0.211 0.000 1.039 188 K CA 0.505 56.719 56.287 -0.122 0.000 0.957 188 K CB 0.370 32.817 32.500 -0.088 0.000 0.764 188 K HN 0.274 nan 8.250 nan 0.000 0.447 189 V N 1.956 121.673 119.914 -0.328 0.000 2.546 189 V HA 0.192 4.314 4.120 0.003 0.000 0.284 189 V C -1.283 174.411 176.094 -0.666 0.000 1.050 189 V CA -0.310 61.778 62.300 -0.355 0.000 0.981 189 V CB 0.797 32.500 31.823 -0.200 0.000 0.990 189 V HN 0.227 nan 8.190 nan 0.000 0.474 190 Y N 3.151 123.189 120.300 -0.436 0.000 2.322 190 Y HA 0.690 5.242 4.550 0.003 0.000 0.324 190 Y C 0.178 175.996 175.900 -0.135 0.000 1.027 190 Y CA -0.425 57.475 58.100 -0.332 0.000 1.179 190 Y CB 1.850 39.958 38.460 -0.587 0.000 1.136 190 Y HN 0.690 nan 8.280 nan 0.000 0.449 191 A N 1.734 124.661 122.820 0.179 0.000 2.365 191 A HA 0.733 5.054 4.320 0.003 0.000 0.318 191 A C -1.225 176.384 177.584 0.042 0.000 1.091 191 A CA -0.738 51.361 52.037 0.102 0.000 0.763 191 A CB 1.152 20.160 19.000 0.014 0.000 1.248 191 A HN 0.850 nan 8.150 nan 0.000 0.442 192 c N 2.320 120.828 118.600 -0.153 0.000 2.316 192 c HA 0.664 5.236 4.570 0.003 0.000 0.324 192 c C -0.321 173.590 174.090 -0.299 0.000 1.226 192 c CA -0.389 55.648 56.329 -0.487 0.000 1.450 192 c CB -0.427 41.640 42.510 -0.737 0.000 2.123 192 c HN 0.912 nan 8.230 nan 0.000 0.454 193 E N 4.069 124.111 120.200 -0.263 0.000 2.179 193 E HA 0.666 5.018 4.350 0.003 0.000 0.275 193 E C -1.386 175.103 176.600 -0.185 0.000 0.945 193 E CA -0.354 55.942 56.400 -0.174 0.000 0.792 193 E CB 1.821 31.453 29.700 -0.113 0.000 1.125 193 E HN 0.629 nan 8.360 nan 0.000 0.397 194 V N 3.509 123.332 119.914 -0.151 0.000 2.531 194 V HA 0.326 4.448 4.120 0.003 0.000 0.301 194 V C -0.545 175.486 176.094 -0.104 0.000 1.034 194 V CA -0.626 61.585 62.300 -0.147 0.000 0.865 194 V CB 2.179 33.905 31.823 -0.162 0.000 0.995 194 V HN 0.724 nan 8.190 nan 0.000 0.424 195 T N 4.055 118.553 114.554 -0.093 0.000 2.807 195 T HA 0.693 5.045 4.350 0.003 0.000 0.279 195 T C -1.022 173.660 174.700 -0.030 0.000 0.993 195 T CA -0.438 61.625 62.100 -0.061 0.000 0.970 195 T CB 1.002 69.833 68.868 -0.062 0.000 0.950 195 T HN 0.894 nan 8.240 nan 0.000 0.441 196 H N 0.657 119.649 119.070 -0.130 0.000 3.079 196 H HA 0.277 4.835 4.556 0.003 0.000 0.356 196 H C 0.989 176.272 175.328 -0.075 0.000 1.221 196 H CA -0.512 55.456 56.048 -0.133 0.000 1.185 196 H CB 1.289 30.929 29.762 -0.202 0.000 1.882 196 H HN 0.501 nan 8.280 nan 0.000 0.543 197 Q N 2.432 121.823 119.800 -0.682 0.000 2.103 197 Q HA -0.185 4.156 4.340 0.003 0.000 0.213 197 Q C 1.431 177.362 176.000 -0.114 0.000 1.008 197 Q CA 2.092 57.672 55.803 -0.372 0.000 0.879 197 Q CB -0.398 28.088 28.738 -0.419 0.000 0.946 197 Q HN 0.837 nan 8.270 nan 0.000 0.413 198 G N -0.202 108.626 108.800 0.048 0.000 3.155 198 G HA2 0.215 4.177 3.960 0.003 0.000 0.213 198 G HA3 0.215 4.177 3.960 0.003 0.000 0.213 198 G C 0.104 175.071 174.900 0.112 0.000 1.196 198 G CA -0.102 45.079 45.100 0.135 0.000 0.846 198 G HN 0.055 nan 8.290 nan 0.000 0.516 199 L N 1.368 122.637 121.223 0.078 0.000 2.345 199 L HA 0.188 4.530 4.340 0.003 0.000 0.274 199 L C 1.458 178.328 176.870 0.001 0.000 0.999 199 L CA -0.542 54.318 54.840 0.034 0.000 0.849 199 L CB 1.964 44.040 42.059 0.028 0.000 1.220 199 L HN 0.220 nan 8.230 nan 0.000 0.422 200 S N 0.222 115.921 115.700 -0.002 0.000 2.481 200 S HA -0.013 4.459 4.470 0.003 0.000 0.231 200 S C 0.656 175.245 174.600 -0.018 0.000 0.996 200 S CA 0.165 58.358 58.200 -0.012 0.000 0.942 200 S CB -0.101 63.094 63.200 -0.008 0.000 0.768 200 S HN 0.590 nan 8.310 nan 0.000 0.520 201 S N 1.456 117.144 115.700 -0.019 0.000 2.557 201 S HA 0.633 5.105 4.470 0.003 0.000 0.291 201 S C -3.241 171.340 174.600 -0.032 0.000 1.116 201 S CA -1.754 56.431 58.200 -0.025 0.000 0.992 201 S CB 1.167 64.352 63.200 -0.024 0.000 1.028 201 S HN -0.020 nan 8.310 nan 0.000 0.484 202 P HA 0.007 nan 4.420 nan 0.000 0.259 202 P C -0.766 176.500 177.300 -0.058 0.000 1.155 202 P CA 0.122 63.191 63.100 -0.051 0.000 0.759 202 P CB 0.193 31.862 31.700 -0.051 0.000 0.753 203 V N 4.654 124.525 119.914 -0.072 0.000 2.472 203 V HA 0.314 4.435 4.120 0.003 0.000 0.290 203 V C 0.531 176.566 176.094 -0.099 0.000 1.037 203 V CA -0.027 62.224 62.300 -0.082 0.000 0.908 203 V CB 1.747 33.515 31.823 -0.092 0.000 0.985 203 V HN 0.497 nan 8.190 nan 0.000 0.454 204 T N 5.309 119.811 114.554 -0.087 0.000 2.855 204 T HA 0.549 4.901 4.350 0.003 0.000 0.281 204 T C -0.528 174.122 174.700 -0.083 0.000 1.007 204 T CA -0.852 61.195 62.100 -0.089 0.000 1.009 204 T CB 1.283 70.113 68.868 -0.063 0.000 0.983 204 T HN 0.434 nan 8.240 nan 0.000 0.455 205 K N 2.249 122.600 120.400 -0.081 0.000 2.397 205 K HA 0.741 5.063 4.320 0.003 0.000 0.253 205 K C -0.727 175.904 176.600 0.053 0.000 0.932 205 K CA -0.681 55.581 56.287 -0.041 0.000 0.795 205 K CB 2.277 34.723 32.500 -0.090 0.000 1.159 205 K HN 0.829 nan 8.250 nan 0.000 0.424 206 S N 1.107 116.880 115.700 0.122 0.000 2.776 206 S HA 0.850 5.322 4.470 0.003 0.000 0.292 206 S C -1.043 173.769 174.600 0.354 0.000 1.187 206 S CA -1.022 57.298 58.200 0.201 0.000 0.834 206 S CB 1.300 64.534 63.200 0.057 0.000 1.199 206 S HN 0.554 nan 8.310 nan 0.000 0.514 207 F N -1.433 118.601 119.950 0.140 0.000 2.704 207 F HA 0.634 5.163 4.527 0.003 0.000 0.312 207 F C -1.591 174.318 175.800 0.181 0.000 1.108 207 F CA -1.071 57.014 58.000 0.141 0.000 1.005 207 F CB 0.263 39.352 39.000 0.148 0.000 1.277 207 F HN 0.419 nan 8.300 nan 0.000 0.445 208 N N 2.086 120.905 118.700 0.197 0.000 2.483 208 N HA 0.337 5.079 4.740 0.003 0.000 0.269 208 N C 0.864 176.537 175.510 0.272 0.000 1.209 208 N CA -0.643 52.481 53.050 0.123 0.000 0.969 208 N CB 1.483 40.024 38.487 0.089 0.000 1.173 208 N HN 0.891 nan 8.380 nan 0.000 0.475 209 R N 0.729 121.341 120.500 0.187 0.000 2.062 209 R HA -0.020 4.322 4.340 0.003 0.000 0.229 209 R C 1.416 177.831 176.300 0.192 0.000 1.128 209 R CA 1.617 57.850 56.100 0.221 0.000 0.960 209 R CB -0.388 29.924 30.300 0.020 0.000 0.855 209 R HN 0.699 nan 8.270 nan 0.000 0.432 210 G N -1.038 107.831 108.800 0.116 0.000 2.939 210 G HA2 0.115 4.077 3.960 0.003 0.000 0.216 210 G HA3 0.115 4.077 3.960 0.003 0.000 0.216 210 G C 0.225 175.181 174.900 0.093 0.000 1.125 210 G CA 0.391 45.548 45.100 0.095 0.000 0.766 210 G HN 0.522 nan 8.290 nan 0.000 0.541 211 E N -0.645 119.616 120.200 0.101 0.000 2.312 211 E HA 0.628 4.980 4.350 0.003 0.000 0.259 211 E C -0.262 176.403 176.600 0.109 0.000 1.122 211 E CA -0.379 56.074 56.400 0.088 0.000 0.922 211 E CB 0.795 30.538 29.700 0.071 0.000 1.109 211 E HN 0.253 nan 8.360 nan 0.000 0.442 212 C N 0.000 119.351 119.300 0.085 0.000 2.653 212 C HA 0.000 4.462 4.460 0.003 0.000 0.325 212 C CA 0.000 59.068 59.018 0.083 0.000 1.963 212 C CB 0.000 27.776 27.740 0.061 0.000 2.134 212 C HN 0.000 nan 8.230 nan 0.000 0.568