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 1jvk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TALTQPASVS GSPGQSITVS cTGVSSIVGS YNLVSWYQQH PGKAPKLLTY DATA SEQUENCE EVNKRPSGVS DRFSGSKSGN SASLTISGLQ AEDEADYYcS SYDGSSTSVV DATA SEQUENCE FGGGTKLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTAC 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.710 174.700 0.017 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 3 A N 2.501 125.337 122.820 0.026 0.000 2.556 3 A HA 0.928 5.249 4.320 0.003 0.000 0.294 3 A C -1.010 176.596 177.584 0.036 0.000 1.091 3 A CA -0.859 51.209 52.037 0.051 0.000 0.704 3 A CB 1.120 20.165 19.000 0.075 0.000 1.300 3 A HN 0.791 nan 8.150 nan 0.000 0.406 4 L N 0.830 122.076 121.223 0.038 0.000 2.439 4 L HA 0.309 4.650 4.340 0.003 0.000 0.269 4 L C 0.305 177.202 176.870 0.044 0.000 1.179 4 L CA -0.107 54.745 54.840 0.020 0.000 0.828 4 L CB 0.796 42.844 42.059 -0.018 0.000 1.106 4 L HN 0.709 nan 8.230 nan 0.000 0.467 5 T N 2.834 117.414 114.554 0.043 0.000 2.728 5 T HA 0.308 4.660 4.350 0.003 0.000 0.296 5 T C -0.139 174.607 174.700 0.076 0.000 0.940 5 T CA -0.462 61.672 62.100 0.056 0.000 1.013 5 T CB 0.626 69.522 68.868 0.046 0.000 0.912 5 T HN 0.479 nan 8.240 nan 0.000 0.484 6 Q N 3.044 122.896 119.800 0.087 0.000 2.359 6 Q HA 0.472 4.814 4.340 0.003 0.000 0.275 6 Q C -2.298 173.751 176.000 0.081 0.000 1.082 6 Q CA -2.371 53.499 55.803 0.111 0.000 0.849 6 Q CB 1.323 30.141 28.738 0.133 0.000 1.377 6 Q HN 0.419 nan 8.270 nan 0.000 0.452 7 P HA 0.030 nan 4.420 nan 0.000 0.271 7 P C -0.526 176.803 177.300 0.047 0.000 1.218 7 P CA 0.152 63.284 63.100 0.054 0.000 0.780 7 P CB 1.011 32.739 31.700 0.046 0.000 0.901 8 A N 2.532 125.375 122.820 0.038 0.000 2.014 8 A HA 0.050 4.372 4.320 0.003 0.000 0.218 8 A C 1.062 178.664 177.584 0.030 0.000 1.163 8 A CA 1.469 53.525 52.037 0.032 0.000 0.652 8 A CB -0.544 18.474 19.000 0.030 0.000 0.808 8 A HN 0.756 nan 8.150 nan 0.000 0.449 9 S N -1.784 113.935 115.700 0.031 0.000 2.550 9 S HA 0.622 5.093 4.470 0.003 0.000 0.270 9 S C -0.878 173.738 174.600 0.027 0.000 1.145 9 S CA -0.068 58.152 58.200 0.033 0.000 0.852 9 S CB 1.443 64.663 63.200 0.034 0.000 1.119 9 S HN 1.393 nan 8.310 nan 0.000 0.465 10 V N -0.974 118.956 119.914 0.026 0.000 3.114 10 V HA 1.026 5.148 4.120 0.003 0.000 0.308 10 V C -0.545 175.557 176.094 0.015 0.000 1.168 10 V CA -0.264 62.041 62.300 0.009 0.000 1.015 10 V CB 1.204 33.016 31.823 -0.018 0.000 1.050 10 V HN 1.783 nan 8.190 nan 0.000 0.433 11 S N 0.464 116.167 115.700 0.005 0.000 2.537 11 S HA 1.015 5.486 4.470 0.003 0.000 0.270 11 S C -0.387 174.214 174.600 0.001 0.000 1.142 11 S CA -0.006 58.203 58.200 0.015 0.000 0.870 11 S CB 1.517 64.736 63.200 0.030 0.000 1.112 11 S HN 2.499 nan 8.310 nan 0.000 0.466 12 G N 0.521 109.324 108.800 0.004 0.000 2.559 12 G HA2 0.621 4.582 3.960 0.003 0.000 0.291 12 G HA3 0.621 4.582 3.960 0.003 0.000 0.291 12 G C -1.364 173.535 174.900 -0.001 0.000 1.424 12 G CA -0.644 44.451 45.100 -0.008 0.000 0.786 12 G HN 0.851 nan 8.290 nan 0.000 0.485 13 S N 0.436 116.130 115.700 -0.010 0.000 2.681 13 S HA 0.741 5.213 4.470 0.003 0.000 0.299 13 S C -2.560 172.025 174.600 -0.026 0.000 1.113 13 S CA -0.967 57.227 58.200 -0.010 0.000 1.013 13 S CB 1.937 65.132 63.200 -0.008 0.000 1.076 13 S HN 0.410 nan 8.310 nan 0.000 0.534 14 P HA 0.175 nan 4.420 nan 0.000 0.264 14 P C 0.834 178.110 177.300 -0.041 0.000 1.183 14 P CA 1.083 64.159 63.100 -0.039 0.000 0.763 14 P CB 0.148 31.821 31.700 -0.044 0.000 0.807 15 G N 1.351 110.120 108.800 -0.051 0.000 2.253 15 G HA2 -0.254 3.708 3.960 0.003 0.000 0.251 15 G HA3 -0.254 3.708 3.960 0.003 0.000 0.251 15 G C 0.361 175.226 174.900 -0.058 0.000 0.998 15 G CA -0.158 44.910 45.100 -0.053 0.000 0.621 15 G HN 0.564 nan 8.290 nan 0.000 0.524 16 Q N 0.085 119.851 119.800 -0.056 0.000 2.397 16 Q HA 0.629 4.971 4.340 0.003 0.000 0.193 16 Q C -0.118 175.832 176.000 -0.084 0.000 1.083 16 Q CA 0.384 56.151 55.803 -0.060 0.000 1.108 16 Q CB 0.652 29.361 28.738 -0.048 0.000 1.172 16 Q HN 0.259 nan 8.270 nan 0.000 0.617 17 S N -0.041 115.608 115.700 -0.086 0.000 2.526 17 S HA 0.573 5.045 4.470 0.003 0.000 0.293 17 S C -0.905 173.628 174.600 -0.110 0.000 1.092 17 S CA -0.592 57.541 58.200 -0.112 0.000 0.980 17 S CB 0.860 63.997 63.200 -0.105 0.000 1.048 17 S HN 0.332 nan 8.310 nan 0.000 0.483 18 I N 2.196 122.679 120.570 -0.144 0.000 2.436 18 I HA 0.351 4.523 4.170 0.003 0.000 0.289 18 I C -0.462 175.550 176.117 -0.175 0.000 1.010 18 I CA -0.374 60.841 61.300 -0.143 0.000 1.098 18 I CB 2.279 40.188 38.000 -0.151 0.000 1.266 18 I HN 0.427 nan 8.210 nan 0.000 0.434 19 T N 5.641 120.111 114.554 -0.140 0.000 2.758 19 T HA 0.439 4.790 4.350 0.003 0.000 0.285 19 T C -0.292 174.326 174.700 -0.136 0.000 0.981 19 T CA -0.403 61.606 62.100 -0.152 0.000 0.965 19 T CB 1.535 70.341 68.868 -0.103 0.000 0.927 19 T HN 0.153 nan 8.240 nan 0.000 0.448 20 V N 4.247 124.039 119.914 -0.203 0.000 2.370 20 V HA 0.498 4.619 4.120 0.003 0.000 0.283 20 V C 0.549 176.653 176.094 0.017 0.000 1.023 20 V CA -0.836 61.396 62.300 -0.114 0.000 0.857 20 V CB 1.453 33.163 31.823 -0.189 0.000 0.985 20 V HN 1.046 nan 8.190 nan 0.000 0.443 21 S N 3.511 119.287 115.700 0.126 0.000 2.672 21 S HA 0.643 5.115 4.470 0.003 0.000 0.276 21 S C -0.359 174.431 174.600 0.317 0.000 1.207 21 S CA -0.651 57.674 58.200 0.208 0.000 1.002 21 S CB 1.696 64.965 63.200 0.116 0.000 0.998 21 S HN 0.947 nan 8.310 nan 0.000 0.542 22 c N 2.520 121.284 118.600 0.273 0.000 2.887 22 c HA 0.607 5.179 4.570 0.003 0.000 0.379 22 c C -0.336 173.809 174.090 0.092 0.000 1.064 22 c CA -0.151 56.276 56.329 0.164 0.000 1.282 22 c CB -0.139 42.419 42.510 0.079 0.000 1.749 22 c HN 1.010 nan 8.230 nan 0.000 0.489 23 T N 2.687 117.281 114.554 0.067 0.000 2.929 23 T HA 0.690 5.042 4.350 0.003 0.000 0.284 23 T C 0.924 175.643 174.700 0.032 0.000 1.014 23 T CA 0.872 63.002 62.100 0.050 0.000 1.051 23 T CB 1.483 70.381 68.868 0.049 0.000 1.028 23 T HN 1.921 nan 8.240 nan 0.000 0.485 24 G N 0.597 109.414 108.800 0.028 0.000 2.134 24 G HA2 -0.265 3.697 3.960 0.003 0.000 0.209 24 G HA3 -0.265 3.697 3.960 0.003 0.000 0.209 24 G C 0.877 175.794 174.900 0.028 0.000 0.993 24 G CA 0.255 45.369 45.100 0.022 0.000 0.669 24 G HN 0.991 nan 8.290 nan 0.000 0.519 25 V N -1.978 117.955 119.914 0.032 0.000 2.719 25 V HA 0.257 4.379 4.120 0.003 0.000 0.252 25 V C 1.698 177.840 176.094 0.079 0.000 1.065 25 V CA 1.271 63.596 62.300 0.041 0.000 1.086 25 V CB -0.517 31.318 31.823 0.020 0.000 0.700 25 V HN 0.531 nan 8.190 nan 0.000 0.467 26 S N 2.724 118.459 115.700 0.059 0.000 2.593 26 S HA 0.174 4.646 4.470 0.003 0.000 0.300 26 S C 0.653 175.316 174.600 0.106 0.000 1.267 26 S CA 0.605 58.834 58.200 0.048 0.000 1.065 26 S CB 0.108 63.322 63.200 0.023 0.000 0.807 26 S HN 1.001 nan 8.310 nan 0.000 0.499 27 S N 3.517 119.236 115.700 0.032 0.000 2.565 27 S HA 0.360 4.832 4.470 0.003 0.000 0.276 27 S C 0.991 175.569 174.600 -0.037 0.000 1.326 27 S CA -0.827 57.369 58.200 -0.005 0.000 1.045 27 S CB 0.270 63.067 63.200 -0.671 0.000 0.918 27 S HN 0.518 nan 8.310 nan 0.000 0.505 28 I N 2.834 123.500 120.570 0.160 0.000 2.209 28 I HA -0.055 4.117 4.170 0.003 0.000 0.220 28 I C 1.151 177.200 176.117 -0.112 0.000 1.056 28 I CA 0.687 62.016 61.300 0.049 0.000 1.354 28 I CB -0.773 37.305 38.000 0.131 0.000 1.145 28 I HN 0.745 nan 8.210 nan 0.000 0.396 29 V N 1.058 120.914 119.914 -0.098 0.000 2.928 29 V HA 0.392 4.514 4.120 0.003 0.000 0.307 29 V C 0.717 176.510 176.094 -0.502 0.000 1.105 29 V CA -0.606 61.587 62.300 -0.178 0.000 1.223 29 V CB -0.923 30.875 31.823 -0.041 0.000 0.930 29 V HN 0.860 nan 8.190 nan 0.000 0.499 30 G N 3.230 111.822 108.800 -0.347 0.000 2.641 30 G HA2 -0.158 3.804 3.960 0.003 0.000 0.254 30 G HA3 -0.158 3.804 3.960 0.003 0.000 0.254 30 G C 0.236 174.844 174.900 -0.487 0.000 1.315 30 G CA 0.151 45.005 45.100 -0.411 0.000 0.907 30 G HN 2.213 nan 8.290 nan 0.000 0.572 31 S N -0.604 114.867 115.700 -0.382 0.000 2.472 31 S HA 0.543 5.014 4.470 0.003 0.000 0.191 31 S C -0.351 174.203 174.600 -0.078 0.000 1.244 31 S CA -0.439 57.627 58.200 -0.223 0.000 1.227 31 S CB -0.371 62.773 63.200 -0.092 0.000 1.381 31 S HN 0.672 nan 8.310 nan 0.000 0.394 32 Y N 1.461 121.686 120.300 -0.125 0.000 2.457 32 Y HA 0.332 4.884 4.550 0.003 0.000 0.341 32 Y C 1.331 177.183 175.900 -0.080 0.000 1.240 32 Y CA -0.841 57.183 58.100 -0.126 0.000 1.437 32 Y CB 0.243 38.570 38.460 -0.222 0.000 1.328 32 Y HN 0.411 nan 8.280 nan 0.000 0.588 33 N N 1.383 120.153 118.700 0.116 0.000 2.497 33 N HA 0.214 4.956 4.740 0.003 0.000 0.284 33 N C -1.402 174.134 175.510 0.044 0.000 1.459 33 N CA 0.030 53.115 53.050 0.059 0.000 0.899 33 N CB -0.228 38.284 38.487 0.041 0.000 1.316 33 N HN 0.587 nan 8.380 nan 0.000 0.500 34 L N 0.861 122.113 121.223 0.048 0.000 2.598 34 L HA 0.426 4.768 4.340 0.003 0.000 0.241 34 L C -0.525 176.350 176.870 0.010 0.000 1.244 34 L CA -0.538 54.316 54.840 0.023 0.000 1.198 34 L CB 0.238 42.288 42.059 -0.016 0.000 1.448 34 L HN -0.141 nan 8.230 nan 0.000 0.406 35 V N 0.081 119.996 119.914 0.003 0.000 2.427 35 V HA 0.462 4.584 4.120 0.003 0.000 0.286 35 V C 0.317 176.378 176.094 -0.055 0.000 1.034 35 V CA -0.188 62.077 62.300 -0.058 0.000 0.893 35 V CB 1.749 33.544 31.823 -0.046 0.000 0.982 35 V HN 0.528 nan 8.190 nan 0.000 0.452 36 S N 2.627 118.233 115.700 -0.157 0.000 2.599 36 S HA 0.748 5.220 4.470 0.003 0.000 0.294 36 S C -1.526 172.905 174.600 -0.282 0.000 1.094 36 S CA -0.637 57.483 58.200 -0.133 0.000 0.931 36 S CB 1.730 64.832 63.200 -0.163 0.000 1.093 36 S HN 0.638 nan 8.310 nan 0.000 0.488 37 W N 0.738 121.945 121.300 -0.156 0.000 2.844 37 W HA 0.687 5.348 4.660 0.002 0.000 0.340 37 W C -1.432 174.955 176.519 -0.221 0.000 1.093 37 W CA -0.493 56.843 57.345 -0.015 0.000 1.212 37 W CB 0.948 30.457 29.460 0.081 0.000 1.422 37 W HN 0.545 nan 8.180 nan 0.000 0.515 38 Y N 0.661 121.225 120.300 0.441 0.000 2.512 38 Y HA 0.395 4.947 4.550 0.003 0.000 0.348 38 Y C -0.260 175.777 175.900 0.230 0.000 0.990 38 Y CA -1.510 56.758 58.100 0.280 0.000 1.033 38 Y CB 2.164 40.782 38.460 0.262 0.000 1.259 38 Y HN 0.302 nan 8.280 nan 0.000 0.461 39 Q N 2.525 122.424 119.800 0.165 0.000 2.322 39 Q HA 0.381 4.722 4.340 0.003 0.000 0.265 39 Q C -1.471 174.459 176.000 -0.117 0.000 0.985 39 Q CA -0.802 54.871 55.803 -0.217 0.000 0.849 39 Q CB 1.731 30.302 28.738 -0.278 0.000 1.274 39 Q HN 0.811 nan 8.270 nan 0.000 0.449 40 Q N 3.094 122.774 119.800 -0.200 0.000 2.327 40 Q HA 0.267 4.608 4.340 0.003 0.000 0.270 40 Q C -1.468 174.428 176.000 -0.174 0.000 1.022 40 Q CA -0.578 55.184 55.803 -0.069 0.000 0.773 40 Q CB 1.036 29.820 28.738 0.078 0.000 1.251 40 Q HN 0.742 nan 8.270 nan 0.000 0.457 41 H N 2.904 121.954 119.070 -0.032 0.000 2.505 41 H HA 0.290 4.848 4.556 0.003 0.000 0.351 41 H C -2.118 173.212 175.328 0.005 0.000 1.151 41 H CA -1.485 54.554 56.048 -0.015 0.000 1.339 41 H CB 0.591 30.346 29.762 -0.011 0.000 1.483 41 H HN 0.486 nan 8.280 nan 0.000 0.558 42 P HA -0.010 nan 4.420 nan 0.000 0.261 42 P C 0.742 178.084 177.300 0.071 0.000 1.183 42 P CA 1.147 64.301 63.100 0.090 0.000 0.761 42 P CB 0.314 32.069 31.700 0.091 0.000 0.785 43 G N 1.893 110.721 108.800 0.047 0.000 2.155 43 G HA2 -0.253 3.709 3.960 0.003 0.000 0.257 43 G HA3 -0.253 3.709 3.960 0.003 0.000 0.257 43 G C 0.069 174.983 174.900 0.023 0.000 0.983 43 G CA 0.054 45.171 45.100 0.029 0.000 0.676 43 G HN 0.561 nan 8.290 nan 0.000 0.528 44 K N -0.249 120.173 120.400 0.036 0.000 2.350 44 K HA 0.767 5.089 4.320 0.003 0.000 0.241 44 K C 0.324 176.936 176.600 0.020 0.000 0.994 44 K CA -0.316 55.990 56.287 0.032 0.000 0.839 44 K CB 2.081 34.615 32.500 0.057 0.000 1.244 44 K HN 0.487 nan 8.250 nan 0.000 0.443 45 A N 2.108 124.935 122.820 0.010 0.000 2.407 45 A HA 0.359 4.681 4.320 0.003 0.000 0.248 45 A C -2.256 175.337 177.584 0.015 0.000 1.082 45 A CA -1.011 51.021 52.037 -0.009 0.000 0.785 45 A CB -0.538 18.458 19.000 -0.007 0.000 1.020 45 A HN 0.335 nan 8.150 nan 0.000 0.489 46 P HA 0.166 nan 4.420 nan 0.000 0.267 46 P C -0.596 176.791 177.300 0.146 0.000 1.200 46 P CA 0.093 63.230 63.100 0.061 0.000 0.772 46 P CB 0.443 32.123 31.700 -0.033 0.000 0.855 47 K N 3.148 123.655 120.400 0.179 0.000 2.292 47 K HA 0.376 4.698 4.320 0.003 0.000 0.257 47 K C -0.956 175.739 176.600 0.158 0.000 0.940 47 K CA -0.976 55.398 56.287 0.144 0.000 0.811 47 K CB 0.869 33.412 32.500 0.072 0.000 1.120 47 K HN 0.224 nan 8.250 nan 0.000 0.428 48 L N 5.640 126.919 121.223 0.093 0.000 2.462 48 L HA 0.108 4.449 4.340 0.003 0.000 0.272 48 L C 0.179 176.998 176.870 -0.086 0.000 1.166 48 L CA 0.544 55.312 54.840 -0.120 0.000 0.880 48 L CB 0.403 42.395 42.059 -0.112 0.000 1.142 48 L HN 0.887 nan 8.230 nan 0.000 0.473 49 L N 3.149 124.309 121.223 -0.104 0.000 2.467 49 L HA 0.271 4.613 4.340 0.003 0.000 0.213 49 L C 0.327 177.218 176.870 0.035 0.000 1.053 49 L CA 0.617 55.405 54.840 -0.087 0.000 0.847 49 L CB 0.054 42.033 42.059 -0.132 0.000 1.075 49 L HN 0.829 nan 8.230 nan 0.000 0.479 50 T N -2.550 112.056 114.554 0.087 0.000 2.840 50 T HA 0.499 4.850 4.350 0.003 0.000 0.317 50 T C -1.262 173.559 174.700 0.203 0.000 1.401 50 T CA -0.675 61.523 62.100 0.164 0.000 1.028 50 T CB 2.050 71.013 68.868 0.158 0.000 1.317 50 T HN 0.095 nan 8.240 nan 0.000 0.495 51 Y N -1.233 119.070 120.300 0.004 0.000 2.644 51 Y HA 0.752 5.304 4.550 0.002 0.000 0.338 51 Y C -0.060 175.847 175.900 0.010 0.000 1.119 51 Y CA -1.479 56.609 58.100 -0.020 0.000 1.060 51 Y CB 0.504 38.936 38.460 -0.047 0.000 1.294 51 Y HN 0.912 nan 8.280 nan 0.000 0.472 52 E N 1.063 121.304 120.200 0.068 0.000 2.269 52 E HA -0.236 4.116 4.350 0.003 0.000 0.223 52 E C 0.326 176.894 176.600 -0.052 0.000 1.244 52 E CA 0.854 57.247 56.400 -0.012 0.000 0.713 52 E CB -1.249 28.428 29.700 -0.038 0.000 1.178 52 E HN 0.822 nan 8.360 nan 0.000 0.370 53 V N -1.709 118.211 119.914 0.010 0.000 0.489 53 V HA -0.497 3.625 4.120 0.003 0.000 0.092 53 V C 1.153 177.274 176.094 0.046 0.000 2.367 53 V CA 2.700 65.032 62.300 0.053 0.000 3.630 53 V CB -1.045 30.801 31.823 0.039 0.000 0.914 53 V HN 0.767 nan 8.190 nan 0.000 0.957 54 N N -1.885 116.786 118.700 -0.048 0.000 2.167 54 N HA 0.223 4.965 4.740 0.003 0.000 0.234 54 N C -0.302 175.124 175.510 -0.141 0.000 1.312 54 N CA -0.316 52.700 53.050 -0.056 0.000 0.861 54 N CB 0.400 38.867 38.487 -0.033 0.000 1.217 54 N HN 0.460 nan 8.380 nan 0.000 0.504 55 K N 0.873 121.080 120.400 -0.321 0.000 2.118 55 K HA 0.430 4.752 4.320 0.003 0.000 0.264 55 K C -0.045 176.342 176.600 -0.355 0.000 1.000 55 K CA -0.176 55.819 56.287 -0.486 0.000 0.929 55 K CB 1.215 33.049 32.500 -1.110 0.000 1.021 55 K HN 0.140 nan 8.250 nan 0.000 0.463 56 R N 1.532 121.956 120.500 -0.127 0.000 2.670 56 R HA 0.428 4.769 4.340 0.003 0.000 0.289 56 R C -2.302 174.143 176.300 0.241 0.000 0.965 56 R CA -1.913 54.239 56.100 0.086 0.000 0.899 56 R CB 1.591 31.936 30.300 0.075 0.000 1.173 56 R HN 0.423 nan 8.270 nan 0.000 0.456 57 P HA 0.005 nan 4.420 nan 0.000 0.272 57 P C -0.596 176.774 177.300 0.117 0.000 1.223 57 P CA -0.399 62.821 63.100 0.200 0.000 0.784 57 P CB 0.781 32.536 31.700 0.092 0.000 0.923 58 S N 0.884 116.637 115.700 0.088 0.000 2.560 58 S HA 0.373 4.844 4.470 0.003 0.000 0.284 58 S C 1.284 175.915 174.600 0.052 0.000 1.327 58 S CA 0.532 58.769 58.200 0.062 0.000 1.055 58 S CB -0.332 62.896 63.200 0.047 0.000 0.868 58 S HN 0.974 nan 8.310 nan 0.000 0.506 59 G N 1.681 110.512 108.800 0.052 0.000 2.308 59 G HA2 -0.237 3.724 3.960 0.003 0.000 0.221 59 G HA3 -0.237 3.724 3.960 0.003 0.000 0.221 59 G C 0.054 174.993 174.900 0.064 0.000 1.032 59 G CA -0.138 44.991 45.100 0.048 0.000 0.623 59 G HN 1.282 nan 8.290 nan 0.000 0.506 60 V N 2.440 122.397 119.914 0.072 0.000 2.508 60 V HA 0.551 4.673 4.120 0.003 0.000 0.281 60 V C 1.335 177.524 176.094 0.159 0.000 1.041 60 V CA 0.517 62.875 62.300 0.096 0.000 1.016 60 V CB 1.413 33.273 31.823 0.062 0.000 0.984 60 V HN 0.733 nan 8.190 nan 0.000 0.478 61 S N 2.994 118.844 115.700 0.249 0.000 2.558 61 S HA -0.043 4.428 4.470 0.003 0.000 0.293 61 S C 1.145 175.876 174.600 0.219 0.000 1.292 61 S CA -0.089 58.255 58.200 0.239 0.000 1.063 61 S CB 0.282 63.658 63.200 0.293 0.000 0.831 61 S HN 0.959 nan 8.310 nan 0.000 0.499 62 D N 4.066 124.523 120.400 0.095 0.000 2.378 62 D HA -0.060 4.582 4.640 0.003 0.000 0.227 62 D C 1.416 177.705 176.300 -0.017 0.000 1.012 62 D CA 0.499 54.529 54.000 0.051 0.000 0.905 62 D CB -0.174 40.637 40.800 0.019 0.000 0.895 62 D HN 0.589 nan 8.370 nan 0.000 0.532 63 R N -0.687 119.759 120.500 -0.090 0.000 2.189 63 R HA 0.028 4.369 4.340 0.003 0.000 0.223 63 R C -0.048 175.979 176.300 -0.454 0.000 1.092 63 R CA 0.425 56.347 56.100 -0.297 0.000 0.989 63 R CB -0.186 29.846 30.300 -0.445 0.000 0.876 63 R HN 0.196 nan 8.270 nan 0.000 0.457 64 F N 0.939 120.863 119.950 -0.042 0.000 2.371 64 F HA 0.178 4.706 4.527 0.002 0.000 0.363 64 F C 0.331 176.086 175.800 -0.076 0.000 1.122 64 F CA -0.629 57.331 58.000 -0.068 0.000 1.129 64 F CB 1.419 40.407 39.000 -0.020 0.000 1.173 64 F HN -0.171 nan 8.300 nan 0.000 0.489 65 S N 1.723 117.435 115.700 0.020 0.000 2.538 65 S HA 0.885 5.356 4.470 0.003 0.000 0.288 65 S C -0.453 174.106 174.600 -0.069 0.000 1.108 65 S CA -0.841 57.349 58.200 -0.016 0.000 0.971 65 S CB 1.677 64.853 63.200 -0.041 0.000 1.041 65 S HN 0.798 nan 8.310 nan 0.000 0.483 66 G N 0.906 109.693 108.800 -0.021 0.000 2.400 66 G HA2 0.653 4.615 3.960 0.003 0.000 0.333 66 G HA3 0.653 4.615 3.960 0.003 0.000 0.333 66 G C -0.846 174.079 174.900 0.041 0.000 1.143 66 G CA -0.659 44.453 45.100 0.019 0.000 0.914 66 G HN 0.787 nan 8.290 nan 0.000 0.480 67 S N -0.486 115.261 115.700 0.079 0.000 2.618 67 S HA 0.728 5.200 4.470 0.003 0.000 0.277 67 S C -0.884 173.784 174.600 0.114 0.000 1.138 67 S CA -0.765 57.475 58.200 0.067 0.000 0.844 67 S CB 2.349 65.568 63.200 0.031 0.000 1.127 67 S HN 0.672 nan 8.310 nan 0.000 0.474 68 K N 0.749 121.196 120.400 0.078 0.000 2.498 68 K HA 0.588 4.909 4.320 0.003 0.000 0.254 68 K C -1.853 174.778 176.600 0.052 0.000 0.933 68 K CA -0.369 55.966 56.287 0.080 0.000 0.806 68 K CB 1.878 34.420 32.500 0.071 0.000 1.301 68 K HN 0.532 nan 8.250 nan 0.000 0.432 69 S N 2.466 118.197 115.700 0.052 0.000 2.775 69 S HA 0.554 5.025 4.470 0.003 0.000 0.277 69 S C 0.205 174.825 174.600 0.033 0.000 1.156 69 S CA 0.574 58.795 58.200 0.035 0.000 1.081 69 S CB 0.603 63.821 63.200 0.030 0.000 1.054 69 S HN 1.090 nan 8.310 nan 0.000 0.482 70 G N 5.282 114.098 108.800 0.026 0.000 2.574 70 G HA2 -0.361 3.601 3.960 0.003 0.000 0.301 70 G HA3 -0.361 3.601 3.960 0.003 0.000 0.301 70 G C 0.580 175.495 174.900 0.026 0.000 1.166 70 G CA 0.726 45.838 45.100 0.021 0.000 0.971 70 G HN 0.811 nan 8.290 nan 0.000 0.542 71 N N 1.026 119.743 118.700 0.027 0.000 2.268 71 N HA 0.381 5.123 4.740 0.003 0.000 0.204 71 N C 0.131 175.665 175.510 0.041 0.000 1.124 71 N CA 1.250 54.318 53.050 0.030 0.000 0.838 71 N CB 0.215 38.717 38.487 0.025 0.000 0.994 71 N HN 0.678 nan 8.380 nan 0.000 0.489 72 S N -0.748 114.982 115.700 0.050 0.000 2.526 72 S HA 0.834 5.306 4.470 0.003 0.000 0.293 72 S C -1.125 173.533 174.600 0.096 0.000 1.092 72 S CA -0.597 57.645 58.200 0.071 0.000 0.980 72 S CB 1.160 64.402 63.200 0.069 0.000 1.048 72 S HN 0.253 nan 8.310 nan 0.000 0.483 73 A N 2.751 125.657 122.820 0.143 0.000 2.384 73 A HA 0.914 5.235 4.320 0.003 0.000 0.312 73 A C -0.603 177.212 177.584 0.385 0.000 1.113 73 A CA -0.637 51.538 52.037 0.231 0.000 0.779 73 A CB 1.848 20.975 19.000 0.212 0.000 1.307 73 A HN 0.729 nan 8.150 nan 0.000 0.436 74 S N -0.361 115.573 115.700 0.389 0.000 2.548 74 S HA 0.561 5.033 4.470 0.003 0.000 0.276 74 S C -1.550 172.971 174.600 -0.132 0.000 1.129 74 S CA -0.384 57.932 58.200 0.193 0.000 0.931 74 S CB 1.454 64.683 63.200 0.049 0.000 1.068 74 S HN 0.898 nan 8.310 nan 0.000 0.480 75 L N 3.313 124.084 121.223 -0.754 0.000 2.280 75 L HA 0.628 4.969 4.340 0.003 0.000 0.287 75 L C -0.501 176.063 176.870 -0.510 0.000 1.023 75 L CA 0.334 54.572 54.840 -1.002 0.000 0.819 75 L CB 1.216 42.142 42.059 -1.888 0.000 1.212 75 L HN 0.591 nan 8.230 nan 0.000 0.420 76 T N 6.837 121.200 114.554 -0.318 0.000 2.756 76 T HA 0.525 4.876 4.350 0.003 0.000 0.290 76 T C 0.067 174.617 174.700 -0.249 0.000 0.985 76 T CA -0.038 61.918 62.100 -0.241 0.000 0.955 76 T CB 0.281 69.050 68.868 -0.166 0.000 0.930 76 T HN 0.413 nan 8.240 nan 0.000 0.451 77 I N 4.002 124.398 120.570 -0.290 0.000 2.291 77 I HA 0.264 4.436 4.170 0.003 0.000 0.290 77 I C 0.805 176.736 176.117 -0.309 0.000 1.050 77 I CA -0.505 60.565 61.300 -0.383 0.000 1.245 77 I CB 0.662 38.431 38.000 -0.384 0.000 1.405 77 I HN 0.569 nan 8.210 nan 0.000 0.478 78 S N 3.976 119.491 115.700 -0.308 0.000 2.578 78 S HA 0.688 5.160 4.470 0.003 0.000 0.283 78 S C 0.678 175.154 174.600 -0.208 0.000 1.195 78 S CA -0.113 57.958 58.200 -0.214 0.000 1.050 78 S CB 1.702 64.799 63.200 -0.171 0.000 1.012 78 S HN 1.118 nan 8.310 nan 0.000 0.511 79 G N 1.327 110.039 108.800 -0.147 0.000 2.351 79 G HA2 -0.185 3.777 3.960 0.003 0.000 0.297 79 G HA3 -0.185 3.777 3.960 0.003 0.000 0.297 79 G C -0.311 174.514 174.900 -0.126 0.000 1.054 79 G CA -0.169 44.860 45.100 -0.118 0.000 1.123 79 G HN 0.954 nan 8.290 nan 0.000 0.512 80 L N -0.011 121.142 121.223 -0.117 0.000 2.525 80 L HA 0.335 4.677 4.340 0.003 0.000 0.278 80 L C 0.790 177.625 176.870 -0.059 0.000 1.218 80 L CA 0.944 55.726 54.840 -0.097 0.000 0.878 80 L CB 0.580 42.593 42.059 -0.076 0.000 1.127 80 L HN 0.598 nan 8.230 nan 0.000 0.492 81 Q N 2.624 122.405 119.800 -0.031 0.000 2.377 81 Q HA 0.522 4.863 4.340 0.003 0.000 0.271 81 Q C 0.778 176.791 176.000 0.023 0.000 1.077 81 Q CA -0.253 55.546 55.803 -0.008 0.000 0.820 81 Q CB 1.683 30.423 28.738 0.002 0.000 1.347 81 Q HN 0.775 nan 8.270 nan 0.000 0.444 82 A N 1.708 124.528 122.820 0.001 0.000 1.958 82 A HA -0.283 4.038 4.320 0.003 0.000 0.221 82 A C 1.445 179.067 177.584 0.064 0.000 1.178 82 A CA 2.148 54.190 52.037 0.007 0.000 0.642 82 A CB -0.418 18.551 19.000 -0.052 0.000 0.816 82 A HN 0.832 nan 8.150 nan 0.000 0.453 83 E N 0.747 120.991 120.200 0.074 0.000 2.331 83 E HA -0.136 4.215 4.350 0.003 0.000 0.199 83 E C 0.978 177.745 176.600 0.279 0.000 1.008 83 E CA 1.139 57.623 56.400 0.139 0.000 0.843 83 E CB -0.284 29.483 29.700 0.113 0.000 0.761 83 E HN 0.594 nan 8.360 nan 0.000 0.507 84 D N 1.029 121.569 120.400 0.235 0.000 2.348 84 D HA -0.058 4.583 4.640 0.003 0.000 0.216 84 D C -0.092 176.389 176.300 0.301 0.000 0.970 84 D CA 0.347 54.539 54.000 0.320 0.000 0.889 84 D CB -0.111 40.832 40.800 0.238 0.000 0.912 84 D HN 0.340 nan 8.370 nan 0.000 0.524 85 E N 0.632 120.963 120.200 0.218 0.000 2.415 85 E HA 0.325 4.677 4.350 0.003 0.000 0.260 85 E C -0.064 176.590 176.600 0.090 0.000 1.016 85 E CA 0.094 56.601 56.400 0.179 0.000 0.924 85 E CB 0.761 30.559 29.700 0.164 0.000 0.961 85 E HN 0.115 nan 8.360 nan 0.000 0.459 86 A N 3.947 126.777 122.820 0.017 0.000 2.415 86 A HA 0.241 4.563 4.320 0.003 0.000 0.294 86 A C -1.702 175.776 177.584 -0.176 0.000 1.019 86 A CA -0.965 50.915 52.037 -0.261 0.000 0.603 86 A CB 1.017 19.531 19.000 -0.810 0.000 1.382 86 A HN 0.499 nan 8.150 nan 0.000 0.483 87 D N -0.067 120.171 120.400 -0.271 0.000 2.163 87 D HA 0.628 5.270 4.640 0.003 0.000 0.248 87 D C -1.445 174.609 176.300 -0.410 0.000 1.035 87 D CA 0.679 54.559 54.000 -0.199 0.000 0.872 87 D CB 1.127 41.867 40.800 -0.101 0.000 1.183 87 D HN 0.366 nan 8.370 nan 0.000 0.445 88 Y N 0.634 120.844 120.300 -0.151 0.000 2.425 88 Y HA 0.395 4.947 4.550 0.002 0.000 0.344 88 Y C -0.655 175.203 175.900 -0.070 0.000 0.969 88 Y CA -0.822 57.308 58.100 0.051 0.000 1.052 88 Y CB 1.542 40.071 38.460 0.116 0.000 1.215 88 Y HN 0.239 nan 8.280 nan 0.000 0.451 89 Y N 1.327 121.928 120.300 0.502 0.000 2.477 89 Y HA 0.562 5.114 4.550 0.002 0.000 0.347 89 Y C 0.004 176.119 175.900 0.359 0.000 0.981 89 Y CA -1.344 56.996 58.100 0.401 0.000 1.033 89 Y CB 1.507 40.155 38.460 0.313 0.000 1.245 89 Y HN 0.779 nan 8.280 nan 0.000 0.455 90 c N 0.285 118.908 118.600 0.038 0.000 2.345 90 c HA 0.973 5.545 4.570 0.003 0.000 0.370 90 c C 0.038 173.978 174.090 -0.249 0.000 1.209 90 c CA -0.735 55.236 56.329 -0.596 0.000 2.133 90 c CB 0.806 42.448 42.510 -1.447 0.000 2.293 90 c HN 0.918 nan 8.230 nan 0.000 0.544 91 S N 0.282 115.746 115.700 -0.392 0.000 2.556 91 S HA 0.799 5.270 4.470 0.003 0.000 0.271 91 S C -1.001 173.408 174.600 -0.319 0.000 1.135 91 S CA -0.239 57.657 58.200 -0.508 0.000 0.858 91 S CB 1.507 64.150 63.200 -0.928 0.000 1.114 91 S HN 1.612 nan 8.310 nan 0.000 0.468 92 S N 0.476 116.043 115.700 -0.223 0.000 2.550 92 S HA 0.837 5.309 4.470 0.003 0.000 0.270 92 S C -1.908 172.775 174.600 0.138 0.000 1.145 92 S CA -0.288 57.886 58.200 -0.042 0.000 0.852 92 S CB 0.873 64.078 63.200 0.007 0.000 1.119 92 S HN 1.517 nan 8.310 nan 0.000 0.465 93 Y N 0.666 120.962 120.300 -0.006 0.000 2.880 93 Y HA -0.095 4.457 4.550 0.004 0.000 0.384 93 Y C 0.425 176.344 175.900 0.031 0.000 0.961 93 Y CA 0.259 58.415 58.100 0.093 0.000 1.539 93 Y CB -0.315 38.186 38.460 0.069 0.000 1.936 93 Y HN 0.734 nan 8.280 nan 0.000 0.566 94 D N 0.082 120.469 120.400 -0.021 0.000 2.087 94 D HA 0.212 4.854 4.640 0.003 0.000 0.203 94 D C 1.500 177.797 176.300 -0.006 0.000 0.976 94 D CA 2.786 56.665 54.000 -0.202 0.000 0.865 94 D CB -0.067 40.481 40.800 -0.421 0.000 1.005 94 D HN 0.894 nan 8.370 nan 0.000 0.449 95 G N -1.398 107.462 108.800 0.101 0.000 4.338 95 G HA2 -0.007 3.955 3.960 0.003 0.000 0.195 95 G HA3 -0.007 3.955 3.960 0.003 0.000 0.195 95 G C 1.284 176.249 174.900 0.108 0.000 1.164 95 G CA 0.963 46.118 45.100 0.091 0.000 0.872 95 G HN 0.507 nan 8.290 nan 0.000 0.301 96 S N 0.825 116.575 115.700 0.082 0.000 2.501 96 S HA 0.453 4.924 4.470 0.003 0.000 0.220 96 S C 2.132 176.810 174.600 0.131 0.000 0.997 96 S CA 1.904 60.153 58.200 0.081 0.000 0.919 96 S CB -0.125 63.102 63.200 0.044 0.000 0.778 96 S HN 0.367 nan 8.310 nan 0.000 0.523 97 S N 0.576 116.408 115.700 0.220 0.000 2.349 97 S HA 0.084 4.555 4.470 0.003 0.000 0.216 97 S C 2.375 177.141 174.600 0.277 0.000 1.033 97 S CA 2.106 60.488 58.200 0.303 0.000 1.021 97 S CB -0.744 62.731 63.200 0.460 0.000 0.968 97 S HN 0.822 nan 8.310 nan 0.000 0.426 98 T N -0.825 113.927 114.554 0.331 0.000 3.111 98 T HA 0.553 4.905 4.350 0.003 0.000 0.236 98 T C 0.768 175.499 174.700 0.051 0.000 0.984 98 T CA 1.181 63.308 62.100 0.046 0.000 1.195 98 T CB 0.126 68.852 68.868 -0.238 0.000 0.929 98 T HN 0.535 nan 8.240 nan 0.000 0.431 99 S N -1.669 114.085 115.700 0.090 0.000 2.710 99 S HA 0.370 4.842 4.470 0.003 0.000 0.283 99 S C -1.578 173.102 174.600 0.135 0.000 1.181 99 S CA -0.439 57.822 58.200 0.103 0.000 1.217 99 S CB 0.226 63.452 63.200 0.043 0.000 1.247 99 S HN 0.518 nan 8.310 nan 0.000 0.432 100 V N 1.475 121.446 119.914 0.094 0.000 2.472 100 V HA 0.765 4.887 4.120 0.003 0.000 0.290 100 V C -0.235 175.871 176.094 0.020 0.000 1.037 100 V CA -0.499 61.835 62.300 0.055 0.000 0.908 100 V CB 1.439 33.275 31.823 0.022 0.000 0.985 100 V HN 0.771 nan 8.190 nan 0.000 0.454 101 V N 5.837 125.715 119.914 -0.060 0.000 2.459 101 V HA 0.624 4.746 4.120 0.003 0.000 0.295 101 V C -0.921 175.125 176.094 -0.079 0.000 1.029 101 V CA -0.334 61.956 62.300 -0.017 0.000 0.874 101 V CB 1.420 33.200 31.823 -0.072 0.000 0.985 101 V HN 0.636 nan 8.190 nan 0.000 0.438 102 F N 3.965 123.891 119.950 -0.039 0.000 2.432 102 F HA 0.751 5.279 4.527 0.002 0.000 0.329 102 F C 1.185 176.995 175.800 0.018 0.000 1.076 102 F CA 0.292 58.278 58.000 -0.024 0.000 1.018 102 F CB 1.494 40.450 39.000 -0.073 0.000 1.201 102 F HN 0.668 nan 8.300 nan 0.000 0.489 103 G N 0.147 109.084 108.800 0.229 0.000 2.634 103 G HA2 0.359 4.321 3.960 0.003 0.000 0.255 103 G HA3 0.359 4.321 3.960 0.003 0.000 0.255 103 G C 0.954 176.035 174.900 0.301 0.000 1.205 103 G CA -0.237 44.980 45.100 0.196 0.000 0.884 103 G HN 0.940 nan 8.290 nan 0.000 0.549 104 G N -1.197 107.722 108.800 0.199 0.000 2.744 104 G HA2 0.476 4.438 3.960 0.003 0.000 0.211 104 G HA3 0.476 4.438 3.960 0.003 0.000 0.211 104 G C 0.966 175.971 174.900 0.175 0.000 1.143 104 G CA 0.900 46.115 45.100 0.192 0.000 0.788 104 G HN 1.961 nan 8.290 nan 0.000 0.534 105 G N -1.653 107.159 108.800 0.020 0.000 2.785 105 G HA2 0.149 4.111 3.960 0.003 0.000 0.686 105 G HA3 0.149 4.111 3.960 0.003 0.000 0.686 105 G C -0.584 174.194 174.900 -0.204 0.000 1.155 105 G CA -0.374 44.414 45.100 -0.521 0.000 0.760 105 G HN 0.587 nan 8.290 nan 0.000 0.624 106 T N 2.234 116.671 114.554 -0.195 0.000 2.841 106 T HA 0.530 4.882 4.350 0.003 0.000 0.285 106 T C 0.150 174.863 174.700 0.022 0.000 0.991 106 T CA -0.631 61.462 62.100 -0.011 0.000 0.966 106 T CB 1.704 70.622 68.868 0.084 0.000 0.962 106 T HN 0.715 nan 8.240 nan 0.000 0.438 107 K N 3.901 124.321 120.400 0.033 0.000 2.248 107 K HA 0.518 4.840 4.320 0.003 0.000 0.281 107 K C -0.858 175.801 176.600 0.099 0.000 1.054 107 K CA -0.636 55.688 56.287 0.062 0.000 0.903 107 K CB 0.628 33.154 32.500 0.044 0.000 1.077 107 K HN 0.512 nan 8.250 nan 0.000 0.474 108 L N 4.155 125.474 121.223 0.159 0.000 2.296 108 L HA 0.396 4.738 4.340 0.003 0.000 0.286 108 L C -1.023 175.924 176.870 0.128 0.000 1.023 108 L CA -0.195 54.731 54.840 0.144 0.000 0.812 108 L CB 1.752 43.940 42.059 0.213 0.000 1.223 108 L HN 0.648 nan 8.230 nan 0.000 0.421 109 T N 3.874 118.484 114.554 0.094 0.000 2.823 109 T HA 0.423 4.775 4.350 0.003 0.000 0.279 109 T C -0.565 174.189 174.700 0.089 0.000 0.998 109 T CA -0.368 61.794 62.100 0.104 0.000 0.994 109 T CB 1.870 70.795 68.868 0.095 0.000 0.960 109 T HN 0.281 nan 8.240 nan 0.000 0.448 110 V N 5.176 125.153 119.914 0.105 0.000 2.318 110 V HA 0.368 4.489 4.120 0.003 0.000 0.271 110 V C 0.139 176.290 176.094 0.096 0.000 1.030 110 V CA -0.550 61.794 62.300 0.074 0.000 0.844 110 V CB 0.237 32.092 31.823 0.054 0.000 1.015 110 V HN 0.705 nan 8.190 nan 0.000 0.460 111 L N 3.224 124.495 121.223 0.080 0.000 2.472 111 L HA 0.674 5.016 4.340 0.003 0.000 0.256 111 L C 1.539 178.447 176.870 0.064 0.000 1.111 111 L CA 0.085 54.986 54.840 0.102 0.000 0.800 111 L CB 0.496 42.603 42.059 0.079 0.000 1.286 111 L HN 0.765 nan 8.230 nan 0.000 0.479 112 G N -0.159 108.690 108.800 0.081 0.000 2.168 112 G HA2 -0.242 3.720 3.960 0.003 0.000 0.257 112 G HA3 -0.242 3.720 3.960 0.003 0.000 0.257 112 G C 0.213 175.116 174.900 0.006 0.000 0.997 112 G CA -0.014 45.114 45.100 0.047 0.000 0.708 112 G HN 0.595 nan 8.290 nan 0.000 0.520 113 Q N 0.249 120.024 119.800 -0.041 0.000 2.354 113 Q HA 0.413 4.755 4.340 0.003 0.000 0.244 113 Q C -2.076 173.866 176.000 -0.095 0.000 0.969 113 Q CA -1.448 54.231 55.803 -0.207 0.000 0.885 113 Q CB 0.514 28.863 28.738 -0.648 0.000 1.241 113 Q HN 0.258 nan 8.270 nan 0.000 0.461 114 P HA 0.023 nan 4.420 nan 0.000 0.271 114 P C -0.703 176.691 177.300 0.156 0.000 1.218 114 P CA -0.170 62.951 63.100 0.035 0.000 0.780 114 P CB 0.530 32.237 31.700 0.012 0.000 0.901 115 K N 1.569 122.089 120.400 0.200 0.000 2.451 115 K HA 0.372 4.694 4.320 0.003 0.000 0.280 115 K C -0.593 176.155 176.600 0.247 0.000 1.020 115 K CA -0.070 56.382 56.287 0.274 0.000 1.008 115 K CB 0.043 32.657 32.500 0.189 0.000 0.917 115 K HN 0.581 nan 8.250 nan 0.000 0.478 116 A N 3.401 126.418 122.820 0.329 0.000 2.375 116 A HA 0.560 4.882 4.320 0.003 0.000 0.291 116 A C -0.677 177.010 177.584 0.172 0.000 1.160 116 A CA -0.709 51.461 52.037 0.222 0.000 0.747 116 A CB 1.270 20.404 19.000 0.222 0.000 1.170 116 A HN 0.777 nan 8.150 nan 0.000 0.458 117 A N 4.129 127.019 122.820 0.116 0.000 2.351 117 A HA 0.748 5.070 4.320 0.003 0.000 0.257 117 A C -2.308 175.254 177.584 -0.037 0.000 1.087 117 A CA -1.375 50.685 52.037 0.039 0.000 0.798 117 A CB -0.235 18.811 19.000 0.076 0.000 1.033 117 A HN 0.595 nan 8.150 nan 0.000 0.488 118 P HA 0.178 nan 4.420 nan 0.000 0.275 118 P C -0.457 176.844 177.300 0.002 0.000 1.227 118 P CA -0.048 63.022 63.100 -0.050 0.000 0.781 118 P CB 0.855 32.400 31.700 -0.259 0.000 0.906 119 S N 1.240 116.975 115.700 0.059 0.000 2.545 119 S HA 0.323 4.794 4.470 0.003 0.000 0.275 119 S C 0.115 174.735 174.600 0.033 0.000 1.299 119 S CA -0.448 57.776 58.200 0.040 0.000 1.048 119 S CB 0.400 63.635 63.200 0.057 0.000 0.938 119 S HN 0.229 nan 8.310 nan 0.000 0.496 120 V N 3.650 123.565 119.914 0.001 0.000 2.483 120 V HA 0.451 4.572 4.120 0.003 0.000 0.297 120 V C -0.231 175.854 176.094 -0.015 0.000 1.027 120 V CA -0.641 61.652 62.300 -0.012 0.000 0.855 120 V CB 1.866 33.653 31.823 -0.060 0.000 0.995 120 V HN 0.903 nan 8.190 nan 0.000 0.424 121 T N 6.227 120.794 114.554 0.021 0.000 2.809 121 T HA 0.620 4.972 4.350 0.003 0.000 0.284 121 T C -0.792 173.883 174.700 -0.042 0.000 0.992 121 T CA -0.329 61.738 62.100 -0.055 0.000 0.957 121 T CB 1.525 70.383 68.868 -0.017 0.000 0.942 121 T HN 0.375 nan 8.240 nan 0.000 0.439 122 L N 4.054 125.174 121.223 -0.171 0.000 2.322 122 L HA 0.739 5.080 4.340 0.003 0.000 0.281 122 L C -1.730 175.062 176.870 -0.131 0.000 1.014 122 L CA -0.765 54.067 54.840 -0.012 0.000 0.815 122 L CB 0.511 42.577 42.059 0.012 0.000 1.247 122 L HN 0.520 nan 8.230 nan 0.000 0.421 123 F N 6.334 126.332 119.950 0.080 0.000 2.467 123 F HA 0.634 5.163 4.527 0.003 0.000 0.336 123 F C -1.982 173.819 175.800 0.003 0.000 1.123 123 F CA -1.807 56.219 58.000 0.044 0.000 0.964 123 F CB 1.350 40.364 39.000 0.024 0.000 1.136 123 F HN 0.416 nan 8.300 nan 0.000 0.447 124 P HA 0.275 nan 4.420 nan 0.000 0.278 124 P C -2.771 174.405 177.300 -0.207 0.000 1.266 124 P CA -1.861 61.181 63.100 -0.097 0.000 0.807 124 P CB 0.358 32.099 31.700 0.068 0.000 1.094 125 P HA 0.052 nan 4.420 nan 0.000 0.268 125 P C 0.213 177.402 177.300 -0.186 0.000 1.205 125 P CA 0.205 63.071 63.100 -0.391 0.000 0.771 125 P CB 0.092 31.411 31.700 -0.635 0.000 0.858 126 S N 0.605 116.248 115.700 -0.095 0.000 2.617 126 S HA 0.158 4.629 4.470 0.003 0.000 0.269 126 S C 1.539 176.135 174.600 -0.007 0.000 1.292 126 S CA 0.121 58.308 58.200 -0.022 0.000 1.010 126 S CB 0.493 63.685 63.200 -0.013 0.000 0.944 126 S HN 0.489 nan 8.310 nan 0.000 0.536 127 S N 0.336 116.053 115.700 0.029 0.000 2.383 127 S HA -0.262 4.209 4.470 0.003 0.000 0.229 127 S C 1.662 176.272 174.600 0.017 0.000 1.030 127 S CA 1.335 59.559 58.200 0.040 0.000 1.002 127 S CB -0.947 62.281 63.200 0.046 0.000 0.829 127 S HN 0.906 nan 8.310 nan 0.000 0.467 128 E N 1.453 121.655 120.200 0.005 0.000 2.058 128 E HA -0.268 4.084 4.350 0.003 0.000 0.194 128 E C 2.213 178.802 176.600 -0.019 0.000 0.997 128 E CA 1.504 57.901 56.400 -0.006 0.000 0.801 128 E CB -0.376 29.317 29.700 -0.011 0.000 0.746 128 E HN 0.783 nan 8.360 nan 0.000 0.450 129 E N -0.385 119.793 120.200 -0.037 0.000 2.077 129 E HA -0.180 4.171 4.350 0.003 0.000 0.193 129 E C 1.959 178.536 176.600 -0.040 0.000 0.989 129 E CA 0.759 57.127 56.400 -0.053 0.000 0.800 129 E CB 0.074 29.720 29.700 -0.090 0.000 0.746 129 E HN 0.259 nan 8.360 nan 0.000 0.452 130 L N 1.104 122.312 121.223 -0.025 0.000 2.275 130 L HA -0.137 4.204 4.340 0.003 0.000 0.215 130 L C 2.168 179.046 176.870 0.014 0.000 1.119 130 L CA 1.459 56.302 54.840 0.005 0.000 0.790 130 L CB -0.938 41.152 42.059 0.051 0.000 0.919 130 L HN 0.227 nan 8.230 nan 0.000 0.443 131 Q N -0.944 118.860 119.800 0.008 0.000 2.291 131 Q HA -0.029 4.313 4.340 0.003 0.000 0.205 131 Q C 1.826 177.827 176.000 0.001 0.000 0.970 131 Q CA 1.182 56.990 55.803 0.008 0.000 0.876 131 Q CB -0.011 28.731 28.738 0.006 0.000 0.935 131 Q HN 0.507 nan 8.270 nan 0.000 0.455 132 A N 0.516 123.331 122.820 -0.008 0.000 2.302 132 A HA 0.032 4.353 4.320 0.003 0.000 0.219 132 A C 0.282 177.861 177.584 -0.010 0.000 1.243 132 A CA 0.145 52.175 52.037 -0.012 0.000 0.856 132 A CB -0.487 18.499 19.000 -0.023 0.000 0.893 132 A HN 0.605 nan 8.150 nan 0.000 0.491 133 N N -1.070 117.629 118.700 -0.001 0.000 2.754 133 N HA -0.196 4.546 4.740 0.003 0.000 0.248 133 N C -0.293 175.215 175.510 -0.003 0.000 1.093 133 N CA 1.156 54.210 53.050 0.006 0.000 0.699 133 N CB -0.843 37.648 38.487 0.007 0.000 1.016 133 N HN 0.856 nan 8.380 nan 0.000 0.552 134 K N -1.149 119.240 120.400 -0.019 0.000 2.495 134 K HA 0.870 5.191 4.320 0.003 0.000 0.268 134 K C -1.606 174.950 176.600 -0.074 0.000 1.008 134 K CA -0.637 55.626 56.287 -0.039 0.000 0.882 134 K CB 2.189 34.661 32.500 -0.047 0.000 1.443 134 K HN 0.066 nan 8.250 nan 0.000 0.447 135 A N 1.027 123.780 122.820 -0.112 0.000 2.465 135 A HA 0.572 4.894 4.320 0.003 0.000 0.292 135 A C -1.404 176.035 177.584 -0.241 0.000 1.041 135 A CA -0.640 51.269 52.037 -0.214 0.000 0.718 135 A CB 1.893 20.753 19.000 -0.233 0.000 1.266 135 A HN 0.600 nan 8.150 nan 0.000 0.403 136 T N 2.789 117.178 114.554 -0.275 0.000 2.879 136 T HA 0.558 4.909 4.350 0.003 0.000 0.290 136 T C -0.756 173.787 174.700 -0.262 0.000 0.993 136 T CA -0.321 61.640 62.100 -0.231 0.000 0.975 136 T CB 0.918 69.692 68.868 -0.157 0.000 0.981 136 T HN 0.410 nan 8.240 nan 0.000 0.439 137 L N 3.073 124.139 121.223 -0.262 0.000 2.325 137 L HA 0.676 5.018 4.340 0.003 0.000 0.279 137 L C -0.279 176.666 176.870 0.125 0.000 1.054 137 L CA -0.493 54.286 54.840 -0.101 0.000 0.804 137 L CB 1.486 43.487 42.059 -0.097 0.000 1.200 137 L HN 0.406 nan 8.230 nan 0.000 0.436 138 V N 1.481 121.558 119.914 0.272 0.000 2.487 138 V HA 0.326 4.448 4.120 0.003 0.000 0.298 138 V C -0.718 175.663 176.094 0.478 0.000 1.028 138 V CA -0.690 61.811 62.300 0.336 0.000 0.860 138 V CB 1.860 33.723 31.823 0.067 0.000 0.991 138 V HN 0.867 nan 8.190 nan 0.000 0.427 139 c N 7.242 126.117 118.600 0.458 0.000 2.239 139 c HA 0.563 5.135 4.570 0.003 0.000 0.323 139 c C -0.099 174.121 174.090 0.217 0.000 1.205 139 c CA -0.587 55.890 56.329 0.247 0.000 1.584 139 c CB -0.778 41.698 42.510 -0.057 0.000 2.201 139 c HN 0.916 nan 8.230 nan 0.000 0.475 140 L N 7.343 128.722 121.223 0.260 0.000 2.290 140 L HA 0.569 4.911 4.340 0.003 0.000 0.284 140 L C -0.619 176.349 176.870 0.162 0.000 1.078 140 L CA -0.109 54.865 54.840 0.224 0.000 0.815 140 L CB 0.799 43.046 42.059 0.313 0.000 1.162 140 L HN 0.649 nan 8.230 nan 0.000 0.435 141 I N 4.541 125.210 120.570 0.165 0.000 2.410 141 I HA 0.334 4.506 4.170 0.003 0.000 0.286 141 I C -0.186 176.139 176.117 0.346 0.000 1.009 141 I CA -0.145 61.254 61.300 0.165 0.000 1.111 141 I CB 1.770 39.802 38.000 0.055 0.000 1.262 141 I HN 0.553 nan 8.210 nan 0.000 0.443 142 S N 2.499 118.386 115.700 0.311 0.000 2.627 142 S HA 0.554 5.026 4.470 0.003 0.000 0.283 142 S C -0.516 174.237 174.600 0.255 0.000 1.127 142 S CA -0.722 57.640 58.200 0.269 0.000 0.863 142 S CB 2.042 65.330 63.200 0.147 0.000 1.121 142 S HN 0.662 nan 8.310 nan 0.000 0.479 143 D N -0.047 120.409 120.400 0.094 0.000 2.772 143 D HA -0.125 4.516 4.640 0.003 0.000 0.233 143 D C -0.379 175.994 176.300 0.122 0.000 1.143 143 D CA 1.540 55.575 54.000 0.058 0.000 0.700 143 D CB -2.031 38.812 40.800 0.072 0.000 1.076 143 D HN 0.578 nan 8.370 nan 0.000 0.430 144 F N -1.196 118.778 119.950 0.039 0.000 2.470 144 F HA 0.758 5.287 4.527 0.002 0.000 0.329 144 F C -0.435 175.495 175.800 0.218 0.000 1.072 144 F CA -1.480 56.486 58.000 -0.055 0.000 0.989 144 F CB 1.340 40.106 39.000 -0.390 0.000 1.193 144 F HN -0.088 nan 8.300 nan 0.000 0.481 145 Y N 1.846 122.323 120.300 0.294 0.000 2.436 145 Y HA 0.507 5.058 4.550 0.003 0.000 0.327 145 Y C -3.054 173.133 175.900 0.478 0.000 1.138 145 Y CA -2.435 55.885 58.100 0.365 0.000 1.042 145 Y CB 2.349 40.946 38.460 0.230 0.000 1.302 145 Y HN 0.448 nan 8.280 nan 0.000 0.439 146 P HA 0.209 nan 4.420 nan 0.000 0.273 146 P C -0.048 177.154 177.300 -0.163 0.000 1.250 146 P CA -0.047 62.543 63.100 -0.850 0.000 0.793 146 P CB 0.753 32.079 31.700 -0.623 0.000 1.011 147 G N -0.128 108.320 108.800 -0.588 0.000 3.401 147 G HA2 0.429 4.391 3.960 0.003 0.000 0.251 147 G HA3 0.429 4.391 3.960 0.003 0.000 0.251 147 G C -0.217 174.532 174.900 -0.252 0.000 0.960 147 G CA 0.098 44.664 45.100 -0.890 0.000 1.900 147 G HN 0.634 nan 8.290 nan 0.000 0.645 148 A N -0.129 122.749 122.820 0.097 0.000 2.455 148 A HA 0.820 5.142 4.320 0.003 0.000 0.300 148 A C -1.315 176.306 177.584 0.062 0.000 1.040 148 A CA -0.604 51.457 52.037 0.040 0.000 0.697 148 A CB 2.463 21.422 19.000 -0.070 0.000 1.265 148 A HN 0.785 nan 8.150 nan 0.000 0.407 149 V N 0.994 120.888 119.914 -0.034 0.000 3.204 149 V HA 0.824 4.946 4.120 0.003 0.000 0.298 149 V C -0.557 175.479 176.094 -0.096 0.000 1.328 149 V CA 0.203 62.424 62.300 -0.132 0.000 1.035 149 V CB 2.917 34.483 31.823 -0.429 0.000 1.095 149 V HN 1.521 nan 8.190 nan 0.000 0.442 150 T N 1.157 115.653 114.554 -0.097 0.000 2.887 150 T HA 0.861 5.213 4.350 0.003 0.000 0.288 150 T C -1.118 173.528 174.700 -0.090 0.000 1.021 150 T CA -0.731 61.328 62.100 -0.069 0.000 1.000 150 T CB 1.753 70.592 68.868 -0.049 0.000 1.034 150 T HN 0.602 nan 8.240 nan 0.000 0.467 151 V N 1.144 121.019 119.914 -0.065 0.000 2.588 151 V HA 0.862 4.984 4.120 0.003 0.000 0.304 151 V C -0.027 176.035 176.094 -0.053 0.000 1.042 151 V CA -0.878 61.363 62.300 -0.098 0.000 0.877 151 V CB 1.238 33.017 31.823 -0.073 0.000 0.996 151 V HN 1.386 nan 8.190 nan 0.000 0.425 152 A N 3.675 126.423 122.820 -0.120 0.000 2.435 152 A HA 0.918 5.239 4.320 0.003 0.000 0.304 152 A C -1.868 175.653 177.584 -0.104 0.000 1.064 152 A CA -0.565 51.459 52.037 -0.022 0.000 0.727 152 A CB 1.292 20.288 19.000 -0.007 0.000 1.284 152 A HN 0.766 nan 8.150 nan 0.000 0.415 153 W N 1.013 122.322 121.300 0.014 0.000 2.689 153 W HA 0.662 5.324 4.660 0.002 0.000 0.340 153 W C -0.009 176.521 176.519 0.018 0.000 1.060 153 W CA -0.266 57.103 57.345 0.040 0.000 1.218 153 W CB 1.989 31.494 29.460 0.075 0.000 1.410 153 W HN 0.561 nan 8.180 nan 0.000 0.528 154 K N 1.756 122.314 120.400 0.264 0.000 2.375 154 K HA 0.805 5.127 4.320 0.003 0.000 0.249 154 K C -0.925 175.623 176.600 -0.087 0.000 0.942 154 K CA -1.147 55.182 56.287 0.071 0.000 0.806 154 K CB 2.207 34.709 32.500 0.002 0.000 1.227 154 K HN 0.442 nan 8.250 nan 0.000 0.430 155 A N 2.994 125.577 122.820 -0.396 0.000 2.249 155 A HA 0.388 4.709 4.320 0.003 0.000 0.314 155 A C -0.085 177.144 177.584 -0.592 0.000 1.290 155 A CA -0.270 51.114 52.037 -1.087 0.000 0.893 155 A CB 0.097 18.304 19.000 -1.320 0.000 1.165 155 A HN 0.904 nan 8.150 nan 0.000 0.530 156 D N 1.537 121.671 120.400 -0.443 0.000 3.927 156 D HA -0.275 4.367 4.640 0.003 0.000 0.142 156 D C 1.289 177.521 176.300 -0.114 0.000 0.830 156 D CA 2.668 56.576 54.000 -0.154 0.000 1.091 156 D CB -1.140 39.636 40.800 -0.039 0.000 0.495 156 D HN 1.039 nan 8.370 nan 0.000 0.489 157 S N -0.927 114.730 115.700 -0.070 0.000 2.593 157 S HA 0.402 4.874 4.470 0.003 0.000 0.236 157 S C 0.127 174.703 174.600 -0.040 0.000 0.991 157 S CA -0.168 58.005 58.200 -0.045 0.000 0.963 157 S CB 0.639 63.824 63.200 -0.025 0.000 0.865 157 S HN 0.295 nan 8.310 nan 0.000 0.488 158 S N 3.680 119.345 115.700 -0.059 0.000 2.565 158 S HA 0.587 5.059 4.470 0.003 0.000 0.290 158 S C -2.803 171.779 174.600 -0.029 0.000 1.150 158 S CA -1.192 56.987 58.200 -0.036 0.000 1.058 158 S CB 1.010 64.194 63.200 -0.025 0.000 1.032 158 S HN 0.203 nan 8.310 nan 0.000 0.510 159 P HA 0.150 nan 4.420 nan 0.000 0.268 159 P C -0.926 176.397 177.300 0.038 0.000 1.204 159 P CA -0.277 62.840 63.100 0.029 0.000 0.768 159 P CB 0.353 32.069 31.700 0.028 0.000 0.842 160 V N 4.472 124.435 119.914 0.082 0.000 2.498 160 V HA 0.133 4.255 4.120 0.003 0.000 0.279 160 V C 1.330 177.462 176.094 0.064 0.000 1.048 160 V CA 0.207 62.555 62.300 0.081 0.000 0.967 160 V CB 0.996 32.903 31.823 0.139 0.000 0.988 160 V HN 0.627 nan 8.190 nan 0.000 0.473 161 K N 3.098 123.521 120.400 0.039 0.000 2.387 161 K HA 0.738 5.059 4.320 0.003 0.000 0.203 161 K C 0.001 176.606 176.600 0.009 0.000 1.030 161 K CA 0.096 56.399 56.287 0.026 0.000 1.099 161 K CB 1.050 33.564 32.500 0.024 0.000 0.863 161 K HN 0.634 nan 8.250 nan 0.000 0.529 162 A N -0.219 122.597 122.820 -0.006 0.000 2.604 162 A HA 0.624 4.945 4.320 0.003 0.000 0.295 162 A C 0.457 177.997 177.584 -0.074 0.000 1.067 162 A CA -0.376 51.644 52.037 -0.029 0.000 0.683 162 A CB 0.987 19.981 19.000 -0.010 0.000 1.281 162 A HN 0.522 nan 8.150 nan 0.000 0.407 163 G N -0.910 107.833 108.800 -0.096 0.000 2.159 163 G HA2 0.080 4.042 3.960 0.003 0.000 0.256 163 G HA3 0.080 4.042 3.960 0.003 0.000 0.256 163 G C 0.427 175.173 174.900 -0.258 0.000 0.977 163 G CA 0.578 45.589 45.100 -0.148 0.000 0.652 163 G HN 2.147 nan 8.290 nan 0.000 0.531 164 V N 0.525 120.290 119.914 -0.249 0.000 2.427 164 V HA 0.760 4.882 4.120 0.003 0.000 0.286 164 V C -0.721 175.196 176.094 -0.295 0.000 1.034 164 V CA -0.686 61.425 62.300 -0.316 0.000 0.893 164 V CB 1.665 33.394 31.823 -0.157 0.000 0.982 164 V HN 0.225 nan 8.190 nan 0.000 0.452 165 E N 3.819 123.733 120.200 -0.477 0.000 2.246 165 E HA 0.480 4.831 4.350 0.003 0.000 0.266 165 E C -1.021 175.422 176.600 -0.261 0.000 0.880 165 E CA -0.387 55.753 56.400 -0.433 0.000 0.762 165 E CB 2.226 31.475 29.700 -0.752 0.000 1.180 165 E HN 0.722 nan 8.360 nan 0.000 0.416 166 T N 1.595 116.112 114.554 -0.063 0.000 2.824 166 T HA 0.393 4.745 4.350 0.003 0.000 0.282 166 T C 0.089 174.828 174.700 0.065 0.000 0.993 166 T CA -0.706 61.421 62.100 0.044 0.000 0.967 166 T CB 1.342 70.252 68.868 0.070 0.000 0.960 166 T HN 0.489 nan 8.240 nan 0.000 0.441 167 T N 0.926 115.546 114.554 0.111 0.000 2.904 167 T HA 0.438 4.790 4.350 0.003 0.000 0.290 167 T C -0.007 174.760 174.700 0.111 0.000 1.018 167 T CA -0.985 61.184 62.100 0.114 0.000 1.075 167 T CB 0.425 69.374 68.868 0.135 0.000 0.986 167 T HN 0.383 nan 8.240 nan 0.000 0.523 168 K N 2.872 123.332 120.400 0.099 0.000 2.368 168 K HA 0.238 4.560 4.320 0.003 0.000 0.282 168 K C -2.331 174.352 176.600 0.138 0.000 1.035 168 K CA -1.340 55.006 56.287 0.099 0.000 0.973 168 K CB 0.080 32.627 32.500 0.079 0.000 0.957 168 K HN 0.492 nan 8.250 nan 0.000 0.474 169 P HA -0.061 nan 4.420 nan 0.000 0.265 169 P C -0.762 176.691 177.300 0.256 0.000 1.193 169 P CA 0.036 63.282 63.100 0.243 0.000 0.765 169 P CB 0.583 32.417 31.700 0.224 0.000 0.823 170 S N 1.700 117.560 115.700 0.266 0.000 2.502 170 S HA 0.377 4.848 4.470 0.003 0.000 0.304 170 S C -0.421 174.223 174.600 0.073 0.000 1.097 170 S CA -1.067 57.246 58.200 0.188 0.000 1.045 170 S CB 1.443 64.695 63.200 0.088 0.000 1.019 170 S HN 0.343 nan 8.310 nan 0.000 0.481 171 K N 2.660 122.973 120.400 -0.144 0.000 2.379 171 K HA 0.134 4.456 4.320 0.003 0.000 0.284 171 K C -0.174 176.249 176.600 -0.295 0.000 1.044 171 K CA -0.068 55.856 56.287 -0.604 0.000 0.974 171 K CB 0.367 32.472 32.500 -0.659 0.000 0.962 171 K HN 0.689 nan 8.250 nan 0.000 0.474 172 Q N 1.124 120.755 119.800 -0.281 0.000 2.293 172 Q HA 0.078 4.420 4.340 0.003 0.000 0.216 172 Q C 1.380 177.295 176.000 -0.143 0.000 1.003 172 Q CA -0.102 55.606 55.803 -0.157 0.000 0.995 172 Q CB 0.984 29.658 28.738 -0.108 0.000 1.172 172 Q HN 0.843 nan 8.270 nan 0.000 0.518 173 S N -0.551 115.090 115.700 -0.098 0.000 2.440 173 S HA -0.207 4.265 4.470 0.003 0.000 0.240 173 S C 0.968 175.520 174.600 -0.080 0.000 1.014 173 S CA 1.827 59.976 58.200 -0.084 0.000 0.980 173 S CB -0.649 62.515 63.200 -0.060 0.000 0.775 173 S HN 0.753 nan 8.310 nan 0.000 0.499 174 N N 0.620 119.270 118.700 -0.084 0.000 2.276 174 N HA 0.171 4.913 4.740 0.003 0.000 0.212 174 N C -0.113 175.339 175.510 -0.095 0.000 1.127 174 N CA 0.189 53.196 53.050 -0.073 0.000 0.834 174 N CB -0.523 37.933 38.487 -0.052 0.000 1.014 174 N HN 0.520 nan 8.380 nan 0.000 0.491 175 N N -0.823 117.797 118.700 -0.133 0.000 2.828 175 N HA -0.173 4.569 4.740 0.003 0.000 0.248 175 N C -1.109 174.293 175.510 -0.180 0.000 1.044 175 N CA 0.810 53.764 53.050 -0.159 0.000 0.851 175 N CB -0.665 37.757 38.487 -0.109 0.000 1.136 175 N HN 0.459 nan 8.380 nan 0.000 0.572 176 K N -0.184 120.105 120.400 -0.185 0.000 2.258 176 K HA 0.512 4.834 4.320 0.003 0.000 0.236 176 K C -0.776 175.610 176.600 -0.357 0.000 1.008 176 K CA -0.572 55.630 56.287 -0.141 0.000 0.869 176 K CB 1.002 33.473 32.500 -0.048 0.000 1.171 176 K HN -0.047 nan 8.250 nan 0.000 0.447 177 Y N -0.098 119.922 120.300 -0.466 0.000 2.453 177 Y HA 0.559 5.111 4.550 0.003 0.000 0.326 177 Y C 0.038 175.434 175.900 -0.841 0.000 1.186 177 Y CA -0.586 57.090 58.100 -0.707 0.000 1.200 177 Y CB 1.947 39.826 38.460 -0.968 0.000 1.247 177 Y HN 0.593 nan 8.280 nan 0.000 0.482 178 A N 0.936 123.636 122.820 -0.201 0.000 2.475 178 A HA 0.970 5.291 4.320 0.003 0.000 0.301 178 A C -1.442 176.302 177.584 0.266 0.000 1.059 178 A CA -0.215 51.882 52.037 0.099 0.000 0.710 178 A CB 1.366 20.409 19.000 0.071 0.000 1.288 178 A HN 1.000 nan 8.150 nan 0.000 0.408 179 A N 0.331 123.368 122.820 0.362 0.000 2.609 179 A HA 0.926 5.248 4.320 0.003 0.000 0.291 179 A C -0.428 177.284 177.584 0.213 0.000 1.096 179 A CA 0.142 52.345 52.037 0.276 0.000 0.684 179 A CB 1.130 20.321 19.000 0.317 0.000 1.282 179 A HN 2.361 nan 8.150 nan 0.000 0.412 180 S N -0.262 115.549 115.700 0.184 0.000 2.548 180 S HA 0.829 5.301 4.470 0.003 0.000 0.286 180 S C -0.623 174.113 174.600 0.226 0.000 1.098 180 S CA -0.329 57.987 58.200 0.193 0.000 0.930 180 S CB 1.733 65.036 63.200 0.173 0.000 1.070 180 S HN 1.610 nan 8.310 nan 0.000 0.480 181 S N 1.385 117.252 115.700 0.279 0.000 2.500 181 S HA 0.769 5.240 4.470 0.003 0.000 0.301 181 S C -1.450 173.458 174.600 0.514 0.000 1.092 181 S CA -0.715 57.696 58.200 0.352 0.000 1.030 181 S CB 0.494 63.941 63.200 0.411 0.000 1.031 181 S HN 0.872 nan 8.310 nan 0.000 0.483 182 Y N 2.763 123.189 120.300 0.211 0.000 2.462 182 Y HA 0.844 5.395 4.550 0.003 0.000 0.346 182 Y C -1.316 174.427 175.900 -0.262 0.000 0.976 182 Y CA -1.545 56.568 58.100 0.022 0.000 1.044 182 Y CB 0.993 39.437 38.460 -0.028 0.000 1.230 182 Y HN 0.475 nan 8.280 nan 0.000 0.455 183 L N 2.901 123.856 121.223 -0.446 0.000 2.349 183 L HA 0.654 4.995 4.340 0.003 0.000 0.278 183 L C -1.064 175.590 176.870 -0.360 0.000 0.996 183 L CA -0.378 54.043 54.840 -0.700 0.000 0.825 183 L CB 1.931 43.150 42.059 -1.400 0.000 1.243 183 L HN 0.764 nan 8.230 nan 0.000 0.412 184 S N 6.151 121.716 115.700 -0.225 0.000 2.422 184 S HA 0.722 5.193 4.470 0.003 0.000 0.298 184 S C -0.324 174.190 174.600 -0.143 0.000 1.118 184 S CA -0.430 57.696 58.200 -0.124 0.000 1.083 184 S CB 0.322 63.503 63.200 -0.032 0.000 0.971 184 S HN 0.543 nan 8.310 nan 0.000 0.478 185 L N 2.135 123.268 121.223 -0.150 0.000 2.279 185 L HA 0.622 4.963 4.340 0.003 0.000 0.262 185 L C 0.724 177.573 176.870 -0.034 0.000 1.019 185 L CA -1.092 53.695 54.840 -0.087 0.000 0.823 185 L CB 1.863 43.852 42.059 -0.116 0.000 1.358 185 L HN 0.543 nan 8.230 nan 0.000 0.432 186 T N -3.304 111.266 114.554 0.026 0.000 2.899 186 T HA 0.269 4.620 4.350 0.003 0.000 0.284 186 T C -2.130 172.629 174.700 0.098 0.000 1.004 186 T CA -1.695 60.432 62.100 0.045 0.000 1.043 186 T CB 1.398 70.299 68.868 0.054 0.000 1.013 186 T HN 0.306 nan 8.240 nan 0.000 0.518 187 P HA -0.042 nan 4.420 nan 0.000 0.219 187 P C 1.152 178.569 177.300 0.195 0.000 1.146 187 P CA 0.825 64.034 63.100 0.182 0.000 0.808 187 P CB 0.111 31.884 31.700 0.122 0.000 0.779 188 E N -0.468 119.809 120.200 0.128 0.000 2.028 188 E HA -0.177 4.175 4.350 0.003 0.000 0.191 188 E C 2.162 178.836 176.600 0.123 0.000 0.988 188 E CA 1.248 57.705 56.400 0.095 0.000 0.799 188 E CB -0.760 28.978 29.700 0.063 0.000 0.755 188 E HN 0.341 nan 8.360 nan 0.000 0.447 189 Q N -0.437 119.470 119.800 0.177 0.000 2.096 189 Q HA -0.179 4.163 4.340 0.003 0.000 0.204 189 Q C 2.053 178.326 176.000 0.454 0.000 0.982 189 Q CA 1.359 57.334 55.803 0.286 0.000 0.850 189 Q CB -0.420 28.494 28.738 0.294 0.000 0.901 189 Q HN 0.510 nan 8.270 nan 0.000 0.422 190 W N 1.890 123.283 121.300 0.155 0.000 2.355 190 W HA -0.199 4.463 4.660 0.003 0.000 0.309 190 W C 1.135 177.775 176.519 0.202 0.000 1.206 190 W CA 1.110 58.538 57.345 0.138 0.000 1.284 190 W CB 0.071 29.526 29.460 -0.009 0.000 1.145 190 W HN 0.021 nan 8.180 nan 0.000 0.502 191 K N 0.386 120.784 120.400 -0.003 0.000 2.432 191 K HA -0.078 4.243 4.320 0.003 0.000 0.196 191 K C 1.998 178.525 176.600 -0.122 0.000 1.038 191 K CA 1.187 57.361 56.287 -0.188 0.000 0.986 191 K CB -0.099 32.358 32.500 -0.071 0.000 0.782 191 K HN 0.067 nan 8.250 nan 0.000 0.485 192 S N -0.304 115.359 115.700 -0.063 0.000 2.593 192 S HA 0.019 4.491 4.470 0.003 0.000 0.217 192 S C 0.101 174.475 174.600 -0.377 0.000 0.966 192 S CA -0.268 57.809 58.200 -0.204 0.000 0.914 192 S CB -0.145 62.908 63.200 -0.244 0.000 0.776 192 S HN 0.221 nan 8.310 nan 0.000 0.523 193 H N -0.288 118.765 119.070 -0.030 0.000 2.797 193 H HA 0.582 5.140 4.556 0.003 0.000 0.372 193 H C 0.750 176.012 175.328 -0.111 0.000 1.168 193 H CA -1.206 54.803 56.048 -0.064 0.000 1.163 193 H CB 1.107 30.816 29.762 -0.088 0.000 1.778 193 H HN -0.171 nan 8.280 nan 0.000 0.551 194 R N 0.553 121.076 120.500 0.038 0.000 2.090 194 R HA 0.041 4.383 4.340 0.003 0.000 0.228 194 R C 0.206 176.493 176.300 -0.023 0.000 1.110 194 R CA 0.851 56.938 56.100 -0.022 0.000 0.973 194 R CB -0.216 30.077 30.300 -0.013 0.000 0.869 194 R HN 0.642 nan 8.270 nan 0.000 0.440 195 S N -1.836 113.874 115.700 0.017 0.000 2.643 195 S HA 0.576 5.048 4.470 0.003 0.000 0.270 195 S C -1.512 173.153 174.600 0.108 0.000 1.166 195 S CA -0.972 57.281 58.200 0.088 0.000 0.815 195 S CB 1.407 64.648 63.200 0.069 0.000 1.139 195 S HN 0.054 nan 8.310 nan 0.000 0.472 196 Y N -0.064 120.357 120.300 0.202 0.000 2.545 196 Y HA 0.777 5.329 4.550 0.003 0.000 0.348 196 Y C 0.022 176.058 175.900 0.227 0.000 1.002 196 Y CA -0.392 57.855 58.100 0.245 0.000 1.039 196 Y CB 2.812 41.513 38.460 0.402 0.000 1.271 196 Y HN 0.900 nan 8.280 nan 0.000 0.467 197 S N 0.720 116.616 115.700 0.327 0.000 2.549 197 S HA 0.474 4.946 4.470 0.003 0.000 0.280 197 S C -1.646 172.938 174.600 -0.026 0.000 1.109 197 S CA -0.683 57.597 58.200 0.134 0.000 0.905 197 S CB 1.733 64.957 63.200 0.040 0.000 1.081 197 S HN 0.726 nan 8.310 nan 0.000 0.477 198 c N 3.317 121.743 118.600 -0.290 0.000 2.298 198 c HA 0.592 5.164 4.570 0.003 0.000 0.323 198 c C -0.705 173.152 174.090 -0.388 0.000 1.284 198 c CA -0.298 55.609 56.329 -0.704 0.000 1.577 198 c CB -0.462 41.521 42.510 -0.879 0.000 2.249 198 c HN 0.890 nan 8.230 nan 0.000 0.497 199 Q N 4.424 124.014 119.800 -0.350 0.000 2.333 199 Q HA 0.607 4.948 4.340 0.003 0.000 0.265 199 Q C -0.999 174.874 176.000 -0.211 0.000 0.989 199 Q CA -0.490 55.186 55.803 -0.211 0.000 0.842 199 Q CB 2.209 30.867 28.738 -0.134 0.000 1.262 199 Q HN 0.649 nan 8.270 nan 0.000 0.451 200 V N 2.371 122.179 119.914 -0.177 0.000 2.417 200 V HA 0.410 4.532 4.120 0.003 0.000 0.291 200 V C -0.200 175.820 176.094 -0.123 0.000 1.024 200 V CA -0.563 61.633 62.300 -0.173 0.000 0.861 200 V CB 1.850 33.551 31.823 -0.203 0.000 0.985 200 V HN 0.740 nan 8.190 nan 0.000 0.436 201 T N 4.555 119.045 114.554 -0.106 0.000 2.770 201 T HA 0.415 4.767 4.350 0.003 0.000 0.283 201 T C -0.705 173.976 174.700 -0.032 0.000 0.988 201 T CA -0.246 61.818 62.100 -0.061 0.000 0.957 201 T CB 0.295 69.128 68.868 -0.058 0.000 0.930 201 T HN 0.742 nan 8.240 nan 0.000 0.443 202 H N 3.207 122.201 119.070 -0.126 0.000 2.658 202 H HA 0.173 4.731 4.556 0.003 0.000 0.337 202 H C -0.392 174.899 175.328 -0.062 0.000 1.009 202 H CA -0.425 55.552 56.048 -0.119 0.000 1.231 202 H CB 0.779 30.463 29.762 -0.130 0.000 1.508 202 H HN 0.625 nan 8.280 nan 0.000 0.517 203 E N 3.560 123.526 120.200 -0.391 0.000 2.297 203 E HA -0.200 4.151 4.350 0.003 0.000 0.228 203 E C 0.985 177.510 176.600 -0.125 0.000 1.213 203 E CA 1.081 57.305 56.400 -0.294 0.000 0.712 203 E CB -1.682 27.812 29.700 -0.343 0.000 1.202 203 E HN 1.158 nan 8.360 nan 0.000 0.376 204 G N -0.480 108.265 108.800 -0.092 0.000 2.196 204 G HA2 -0.387 3.575 3.960 0.003 0.000 0.268 204 G HA3 -0.387 3.575 3.960 0.003 0.000 0.268 204 G C 0.249 175.131 174.900 -0.030 0.000 0.975 204 G CA 1.083 46.152 45.100 -0.052 0.000 0.648 204 G HN 0.909 nan 8.290 nan 0.000 0.538 205 S N -0.200 115.490 115.700 -0.017 0.000 2.454 205 S HA 0.719 5.191 4.470 0.003 0.000 0.306 205 S C -0.019 174.579 174.600 -0.004 0.000 1.100 205 S CA 0.499 58.698 58.200 -0.000 0.000 1.087 205 S CB 1.666 64.879 63.200 0.021 0.000 1.019 205 S HN 0.442 nan 8.310 nan 0.000 0.480 206 T N 4.176 118.720 114.554 -0.017 0.000 2.771 206 T HA 0.521 4.872 4.350 0.003 0.000 0.281 206 T C -0.703 173.976 174.700 -0.036 0.000 0.982 206 T CA -0.432 61.648 62.100 -0.034 0.000 0.978 206 T CB 1.212 70.057 68.868 -0.040 0.000 0.930 206 T HN 0.504 nan 8.240 nan 0.000 0.447 207 V N 3.490 123.372 119.914 -0.053 0.000 2.483 207 V HA 0.559 4.681 4.120 0.003 0.000 0.295 207 V C 0.008 176.055 176.094 -0.079 0.000 1.035 207 V CA -0.669 61.597 62.300 -0.056 0.000 0.896 207 V CB 1.720 33.507 31.823 -0.060 0.000 0.986 207 V HN 0.882 nan 8.190 nan 0.000 0.447 208 E N 3.883 124.042 120.200 -0.068 0.000 2.293 208 E HA 0.597 4.949 4.350 0.003 0.000 0.270 208 E C -1.445 175.115 176.600 -0.066 0.000 0.879 208 E CA -0.851 55.501 56.400 -0.080 0.000 0.756 208 E CB 1.783 31.446 29.700 -0.061 0.000 1.208 208 E HN 0.457 nan 8.360 nan 0.000 0.428 209 K N 1.575 121.929 120.400 -0.077 0.000 2.435 209 K HA 0.481 4.803 4.320 0.003 0.000 0.251 209 K C -1.099 175.490 176.600 -0.018 0.000 0.954 209 K CA -0.770 55.489 56.287 -0.048 0.000 0.820 209 K CB 2.101 34.566 32.500 -0.059 0.000 1.292 209 K HN 0.602 nan 8.250 nan 0.000 0.436 210 T N -0.226 114.341 114.554 0.021 0.000 2.906 210 T HA 0.676 5.028 4.350 0.003 0.000 0.295 210 T C -1.625 173.142 174.700 0.112 0.000 1.061 210 T CA -0.642 61.504 62.100 0.076 0.000 1.000 210 T CB 1.488 70.389 68.868 0.056 0.000 1.103 210 T HN 0.236 nan 8.240 nan 0.000 0.486 211 V N 1.889 121.923 119.914 0.200 0.000 3.012 211 V HA 0.911 5.032 4.120 0.003 0.000 0.307 211 V C -1.115 175.170 176.094 0.319 0.000 1.166 211 V CA -0.235 62.211 62.300 0.242 0.000 0.974 211 V CB 1.951 33.937 31.823 0.272 0.000 1.040 211 V HN 1.315 nan 8.190 nan 0.000 0.428 212 A N 5.859 128.825 122.820 0.243 0.000 2.423 212 A HA 1.045 5.366 4.320 0.003 0.000 0.304 212 A C -2.897 174.692 177.584 0.009 0.000 1.104 212 A CA -1.692 50.387 52.037 0.070 0.000 0.757 212 A CB 1.665 20.675 19.000 0.018 0.000 1.313 212 A HN 0.678 nan 8.150 nan 0.000 0.423 213 P HA 0.311 nan 4.420 nan 0.000 0.272 213 P C -0.116 177.201 177.300 0.027 0.000 1.239 213 P CA 0.330 63.273 63.100 -0.260 0.000 0.807 213 P CB 0.410 31.805 31.700 -0.509 0.000 0.951 214 T N -1.546 113.068 114.554 0.100 0.000 2.853 214 T HA 0.524 4.876 4.350 0.003 0.000 0.311 214 T C 0.442 175.186 174.700 0.074 0.000 1.307 214 T CA 0.098 62.253 62.100 0.090 0.000 1.019 214 T CB 1.615 70.562 68.868 0.131 0.000 1.264 214 T HN 0.272 nan 8.240 nan 0.000 0.497 215 A N 0.685 123.537 122.820 0.052 0.000 1.878 215 A HA 0.382 4.704 4.320 0.003 0.000 0.215 215 A C 1.266 178.878 177.584 0.047 0.000 1.310 215 A CA 1.052 53.115 52.037 0.042 0.000 0.612 215 A CB -0.830 18.187 19.000 0.028 0.000 0.989 215 A HN 1.044 nan 8.150 nan 0.000 0.472 216 C N 0.000 119.325 119.300 0.042 0.000 2.653 216 C HA 0.000 4.462 4.460 0.003 0.000 0.325 216 C CA 0.000 59.041 59.018 0.039 0.000 1.963 216 C CB 0.000 27.758 27.740 0.029 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568