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 1ecy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AESVQPLEKI APYPQAEKGM KRQVIQLTPQ EDESTLKVEL LIGQTLEVDc DATA SEQUENCE NLHRLGGKLE NKTLEGWGYD YYVFDKVSSP VSTMMAcPDG KKEKKFVTAY DATA SEQUENCE LGDAGMLRYN SKLPIVVYTP DNVDVKYRVW KAEEKIDNAV VR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.024 19.000 0.041 0.000 0.831 2 E N 1.874 122.082 120.200 0.012 0.000 2.218 2 E HA 0.513 4.864 4.350 0.001 0.000 0.263 2 E C -0.373 176.235 176.600 0.014 0.000 0.879 2 E CA -0.800 55.605 56.400 0.007 0.000 0.762 2 E CB 1.801 31.497 29.700 -0.006 0.000 1.166 2 E HN 0.348 nan 8.360 nan 0.000 0.415 3 S N 0.836 116.549 115.700 0.021 0.000 2.517 3 S HA 0.038 4.508 4.470 0.001 0.000 0.214 3 S C 0.879 175.492 174.600 0.021 0.000 0.991 3 S CA 0.087 58.302 58.200 0.024 0.000 0.906 3 S CB 0.300 63.520 63.200 0.034 0.000 0.789 3 S HN 0.506 nan 8.310 nan 0.000 0.513 4 V N 0.139 120.064 119.914 0.017 0.000 2.666 4 V HA 0.389 4.510 4.120 0.001 0.000 0.269 4 V C 0.319 176.411 176.094 -0.003 0.000 0.926 4 V CA -0.768 61.539 62.300 0.012 0.000 1.035 4 V CB 0.243 32.079 31.823 0.021 0.000 1.099 4 V HN -0.104 nan 8.190 nan 0.000 0.519 5 Q N 2.123 121.919 119.800 -0.007 0.000 2.045 5 Q HA -0.107 4.234 4.340 0.001 0.000 0.215 5 Q C -0.915 175.066 176.000 -0.030 0.000 1.026 5 Q CA 2.709 58.501 55.803 -0.019 0.000 0.885 5 Q CB -1.692 27.036 28.738 -0.016 0.000 0.984 5 Q HN 0.784 nan 8.270 nan 0.000 0.414 6 P HA -0.116 nan 4.420 nan 0.000 0.266 6 P C -0.036 177.237 177.300 -0.044 0.000 1.193 6 P CA 0.463 63.542 63.100 -0.035 0.000 0.770 6 P CB 0.611 32.296 31.700 -0.026 0.000 0.836 7 L N 1.625 122.813 121.223 -0.058 0.000 2.554 7 L HA 0.073 4.414 4.340 0.001 0.000 0.225 7 L C 1.444 178.296 176.870 -0.030 0.000 1.104 7 L CA 0.970 55.772 54.840 -0.062 0.000 0.866 7 L CB -0.268 41.714 42.059 -0.128 0.000 1.047 7 L HN 0.256 nan 8.230 nan 0.000 0.468 8 E N 0.307 120.480 120.200 -0.045 0.000 2.304 8 E HA 0.021 4.372 4.350 0.001 0.000 0.212 8 E C 0.437 176.990 176.600 -0.078 0.000 1.185 8 E CA 0.072 56.433 56.400 -0.066 0.000 1.326 8 E CB 0.137 29.804 29.700 -0.055 0.000 1.283 8 E HN 0.313 nan 8.360 nan 0.000 0.440 9 K N 0.452 120.807 120.400 -0.075 0.000 2.614 9 K HA 0.245 4.565 4.320 0.001 0.000 0.198 9 K C 0.834 177.410 176.600 -0.040 0.000 1.338 9 K CA 0.067 56.325 56.287 -0.047 0.000 1.066 9 K CB 0.850 33.342 32.500 -0.014 0.000 1.119 9 K HN 0.040 nan 8.250 nan 0.000 0.609 10 I N 0.502 121.010 120.570 -0.103 0.000 3.883 10 I HA 0.299 4.470 4.170 0.001 0.000 0.305 10 I C 0.011 175.869 176.117 -0.432 0.000 1.247 10 I CA 0.120 61.341 61.300 -0.131 0.000 1.350 10 I CB 1.411 39.353 38.000 -0.096 0.000 1.194 10 I HN 0.103 nan 8.210 nan 0.000 0.441 11 A N 1.369 123.855 122.820 -0.557 0.000 2.594 11 A HA 0.366 4.687 4.320 0.001 0.000 0.301 11 A C -2.690 174.364 177.584 -0.883 0.000 1.022 11 A CA -0.581 50.801 52.037 -1.091 0.000 0.738 11 A CB 0.301 18.312 19.000 -1.648 0.000 1.263 11 A HN -0.106 nan 8.150 nan 0.000 0.409 12 P HA 0.235 nan 4.420 nan 0.000 0.230 12 P C -0.502 176.530 177.300 -0.447 0.000 1.791 12 P CA 0.396 63.152 63.100 -0.573 0.000 1.020 12 P CB -0.843 30.527 31.700 -0.551 0.000 1.977 13 Y N 1.672 121.793 120.300 -0.299 0.000 2.279 13 Y HA 0.171 4.722 4.550 0.001 0.000 0.350 13 Y C -1.124 174.657 175.900 -0.197 0.000 1.288 13 Y CA -1.491 56.462 58.100 -0.245 0.000 1.547 13 Y CB -1.044 37.277 38.460 -0.232 0.000 1.381 13 Y HN 0.225 nan 8.280 nan 0.000 0.630 14 P HA 0.192 nan 4.420 nan 0.000 0.282 14 P C -1.376 175.923 177.300 -0.001 0.000 1.259 14 P CA -0.753 62.294 63.100 -0.089 0.000 0.826 14 P CB 0.778 32.336 31.700 -0.236 0.000 1.064 15 Q N 0.881 120.672 119.800 -0.014 0.000 2.259 15 Q HA 0.557 4.898 4.340 0.001 0.000 0.246 15 Q C -0.463 175.560 176.000 0.039 0.000 0.920 15 Q CA -0.365 55.460 55.803 0.038 0.000 0.895 15 Q CB 0.579 29.320 28.738 0.006 0.000 1.220 15 Q HN 0.552 nan 8.270 nan 0.000 0.439 16 A N 3.143 126.053 122.820 0.151 0.000 2.498 16 A HA 0.128 4.449 4.320 0.001 0.000 0.239 16 A C 0.372 177.980 177.584 0.040 0.000 1.068 16 A CA -0.310 51.820 52.037 0.155 0.000 0.766 16 A CB 0.196 19.345 19.000 0.248 0.000 1.003 16 A HN 0.794 nan 8.150 nan 0.000 0.497 17 E N 0.976 121.179 120.200 0.004 0.000 4.599 17 E HA 0.150 4.501 4.350 0.001 0.000 0.511 17 E C -0.048 176.562 176.600 0.017 0.000 1.366 17 E CA 0.212 56.609 56.400 -0.005 0.000 3.281 17 E CB 0.115 29.802 29.700 -0.022 0.000 1.717 17 E HN 0.606 nan 8.360 nan 0.000 0.617 18 K N -0.713 119.694 120.400 0.011 0.000 2.156 18 K HA 0.380 4.701 4.320 0.001 0.000 0.271 18 K C 0.503 177.117 176.600 0.024 0.000 0.995 18 K CA 0.357 56.653 56.287 0.016 0.000 0.890 18 K CB 1.155 33.660 32.500 0.009 0.000 1.073 18 K HN 0.680 nan 8.250 nan 0.000 0.454 19 G N 1.838 110.656 108.800 0.029 0.000 2.168 19 G HA2 -0.240 3.721 3.960 0.001 0.000 0.263 19 G HA3 -0.240 3.721 3.960 0.001 0.000 0.263 19 G C 0.138 175.069 174.900 0.052 0.000 0.977 19 G CA 0.315 45.436 45.100 0.035 0.000 0.659 19 G HN 0.364 nan 8.290 nan 0.000 0.533 20 M N -1.110 118.527 119.600 0.061 0.000 2.811 20 M HA 0.808 5.289 4.480 0.001 0.000 0.303 20 M C 0.249 176.609 176.300 0.100 0.000 1.227 20 M CA -0.713 54.644 55.300 0.095 0.000 0.874 20 M CB 1.892 34.557 32.600 0.109 0.000 1.681 20 M HN 0.238 nan 8.290 nan 0.000 0.500 21 K N -0.073 120.407 120.400 0.134 0.000 2.499 21 K HA 0.634 4.954 4.320 0.001 0.000 0.277 21 K C -1.492 175.160 176.600 0.086 0.000 1.025 21 K CA -0.746 55.595 56.287 0.090 0.000 0.900 21 K CB 2.798 35.332 32.500 0.056 0.000 1.494 21 K HN 0.619 nan 8.250 nan 0.000 0.442 22 R N 2.334 122.802 120.500 -0.053 0.000 2.518 22 R HA 0.262 4.603 4.340 0.001 0.000 0.296 22 R C -1.506 174.646 176.300 -0.247 0.000 1.080 22 R CA -0.382 55.539 56.100 -0.298 0.000 0.922 22 R CB 1.573 31.652 30.300 -0.368 0.000 1.184 22 R HN 0.698 nan 8.270 nan 0.000 0.445 23 Q N 2.653 122.303 119.800 -0.250 0.000 2.316 23 Q HA 0.479 4.819 4.340 0.001 0.000 0.264 23 Q C -0.967 174.908 176.000 -0.208 0.000 0.987 23 Q CA -0.940 54.761 55.803 -0.170 0.000 0.852 23 Q CB 3.132 31.816 28.738 -0.091 0.000 1.287 23 Q HN 0.329 nan 8.270 nan 0.000 0.448 24 V N 3.541 123.349 119.914 -0.176 0.000 2.540 24 V HA 0.489 4.609 4.120 0.001 0.000 0.302 24 V C -0.614 175.391 176.094 -0.148 0.000 1.035 24 V CA -0.764 61.422 62.300 -0.188 0.000 0.873 24 V CB 1.444 33.143 31.823 -0.206 0.000 0.992 24 V HN 0.616 nan 8.190 nan 0.000 0.428 25 I N 4.170 124.622 120.570 -0.195 0.000 2.362 25 I HA 0.412 4.583 4.170 0.001 0.000 0.289 25 I C 0.083 176.056 176.117 -0.240 0.000 0.994 25 I CA -0.057 61.080 61.300 -0.272 0.000 1.158 25 I CB 1.542 39.204 38.000 -0.563 0.000 1.315 25 I HN 0.505 nan 8.210 nan 0.000 0.451 26 Q N 7.126 126.824 119.800 -0.170 0.000 2.462 26 Q HA 0.460 4.801 4.340 0.001 0.000 0.247 26 Q C -0.731 175.195 176.000 -0.124 0.000 1.044 26 Q CA -0.584 55.147 55.803 -0.119 0.000 0.803 26 Q CB 1.778 30.482 28.738 -0.057 0.000 1.190 26 Q HN 0.601 nan 8.270 nan 0.000 0.507 27 L N 1.429 122.519 121.223 -0.222 0.000 2.467 27 L HA 0.182 4.522 4.340 0.001 0.000 0.270 27 L C 0.676 177.541 176.870 -0.007 0.000 1.205 27 L CA 0.070 54.767 54.840 -0.238 0.000 0.828 27 L CB 0.078 41.669 42.059 -0.780 0.000 1.101 27 L HN 0.358 nan 8.230 nan 0.000 0.479 28 T N 1.417 116.061 114.554 0.151 0.000 2.832 28 T HA 0.198 4.548 4.350 0.001 0.000 0.296 28 T C -2.309 172.525 174.700 0.224 0.000 0.968 28 T CA -1.244 60.956 62.100 0.165 0.000 1.107 28 T CB 0.660 69.617 68.868 0.148 0.000 0.916 28 T HN 0.345 nan 8.240 nan 0.000 0.517 29 P HA 0.088 nan 4.420 nan 0.000 0.257 29 P C 0.199 177.559 177.300 0.101 0.000 1.269 29 P CA 0.251 63.431 63.100 0.134 0.000 1.122 29 P CB 0.092 31.845 31.700 0.087 0.000 1.285 30 Q N 1.621 121.479 119.800 0.096 0.000 2.177 30 Q HA 0.122 4.463 4.340 0.001 0.000 0.183 30 Q C 1.203 177.201 176.000 -0.004 0.000 1.040 30 Q CA -0.585 55.220 55.803 0.004 0.000 1.089 30 Q CB 0.818 29.484 28.738 -0.120 0.000 1.130 30 Q HN 0.348 nan 8.270 nan 0.000 0.575 31 E N 0.694 120.876 120.200 -0.029 0.000 2.041 31 E HA -0.058 4.293 4.350 0.001 0.000 0.202 31 E C -0.012 176.573 176.600 -0.025 0.000 0.945 31 E CA 0.538 56.928 56.400 -0.018 0.000 0.878 31 E CB -0.445 29.244 29.700 -0.017 0.000 0.886 31 E HN 0.493 nan 8.360 nan 0.000 0.487 32 D N 1.517 121.894 120.400 -0.037 0.000 2.508 32 D HA 0.006 4.646 4.640 0.001 0.000 0.224 32 D C 0.444 176.706 176.300 -0.064 0.000 1.171 32 D CA 0.186 54.166 54.000 -0.034 0.000 1.006 32 D CB 0.151 40.935 40.800 -0.027 0.000 1.073 32 D HN 0.077 nan 8.370 nan 0.000 0.513 33 E N 0.613 120.780 120.200 -0.055 0.000 2.409 33 E HA -0.134 4.217 4.350 0.001 0.000 0.198 33 E C 1.659 178.239 176.600 -0.033 0.000 1.024 33 E CA 0.600 56.948 56.400 -0.086 0.000 0.861 33 E CB 0.287 30.004 29.700 0.028 0.000 0.788 33 E HN 0.500 nan 8.360 nan 0.000 0.521 34 S N -0.856 114.840 115.700 -0.007 0.000 2.481 34 S HA -0.089 4.382 4.470 0.001 0.000 0.231 34 S C 1.757 176.365 174.600 0.014 0.000 0.996 34 S CA 1.111 59.321 58.200 0.017 0.000 0.942 34 S CB -0.168 63.042 63.200 0.016 0.000 0.768 34 S HN 0.201 nan 8.310 nan 0.000 0.520 35 T N 0.290 114.838 114.554 -0.009 0.000 3.122 35 T HA 0.472 4.822 4.350 0.001 0.000 0.250 35 T C 0.070 174.777 174.700 0.012 0.000 1.067 35 T CA -0.383 61.719 62.100 0.003 0.000 0.966 35 T CB -0.423 68.440 68.868 -0.008 0.000 1.002 35 T HN 0.264 nan 8.240 nan 0.000 0.542 36 L N 1.526 122.748 121.223 -0.001 0.000 2.325 36 L HA 0.549 4.890 4.340 0.001 0.000 0.281 36 L C 0.091 177.070 176.870 0.182 0.000 1.004 36 L CA -0.818 54.039 54.840 0.030 0.000 0.823 36 L CB 1.719 43.630 42.059 -0.247 0.000 1.236 36 L HN -0.151 nan 8.230 nan 0.000 0.415 37 K N 2.167 122.707 120.400 0.234 0.000 2.185 37 K HA 0.693 5.014 4.320 0.001 0.000 0.240 37 K C -1.001 175.790 176.600 0.319 0.000 0.983 37 K CA -0.831 55.592 56.287 0.227 0.000 0.873 37 K CB 2.853 35.430 32.500 0.128 0.000 1.118 37 K HN 0.194 nan 8.250 nan 0.000 0.441 38 V N 1.749 121.794 119.914 0.218 0.000 2.325 38 V HA 0.103 4.224 4.120 0.001 0.000 0.280 38 V C -0.111 176.078 176.094 0.158 0.000 1.016 38 V CA -0.818 61.608 62.300 0.209 0.000 0.818 38 V CB 1.103 32.949 31.823 0.038 0.000 1.019 38 V HN 0.716 nan 8.190 nan 0.000 0.434 39 E N 4.354 124.723 120.200 0.281 0.000 2.265 39 E HA 0.170 4.521 4.350 0.001 0.000 0.272 39 E C -0.622 176.073 176.600 0.158 0.000 1.067 39 E CA -0.507 56.012 56.400 0.198 0.000 0.900 39 E CB 0.887 30.838 29.700 0.419 0.000 1.017 39 E HN 0.531 nan 8.360 nan 0.000 0.431 40 L N 6.715 127.957 121.223 0.031 0.000 2.302 40 L HA 0.210 4.550 4.340 0.001 0.000 0.285 40 L C -1.288 175.577 176.870 -0.007 0.000 1.090 40 L CA -0.445 54.384 54.840 -0.018 0.000 0.866 40 L CB 0.544 42.507 42.059 -0.161 0.000 1.244 40 L HN 0.609 nan 8.230 nan 0.000 0.435 41 L N 6.610 127.883 121.223 0.082 0.000 2.278 41 L HA 0.404 4.745 4.340 0.001 0.000 0.287 41 L C -0.064 176.864 176.870 0.097 0.000 1.072 41 L CA 0.315 55.232 54.840 0.129 0.000 0.819 41 L CB 0.491 42.710 42.059 0.268 0.000 1.176 41 L HN 0.426 nan 8.230 nan 0.000 0.435 42 I N 2.698 123.218 120.570 -0.083 0.000 2.533 42 I HA 0.756 4.927 4.170 0.001 0.000 0.290 42 I C 0.472 176.354 176.117 -0.392 0.000 1.056 42 I CA -0.322 60.843 61.300 -0.225 0.000 1.057 42 I CB 2.068 39.765 38.000 -0.505 0.000 1.240 42 I HN 0.681 nan 8.210 nan 0.000 0.423 43 G N 5.323 113.920 108.800 -0.337 0.000 2.566 43 G HA2 0.317 4.278 3.960 0.001 0.000 0.138 43 G HA3 0.317 4.278 3.960 0.001 0.000 0.138 43 G C -1.985 172.773 174.900 -0.237 0.000 1.133 43 G CA -0.325 44.514 45.100 -0.435 0.000 1.037 43 G HN 0.662 nan 8.290 nan 0.000 0.491 44 Q N -1.070 118.522 119.800 -0.345 0.000 2.702 44 Q HA 0.581 4.922 4.340 0.001 0.000 0.289 44 Q C -1.536 174.542 176.000 0.130 0.000 0.923 44 Q CA -0.838 55.004 55.803 0.064 0.000 0.787 44 Q CB 1.087 29.864 28.738 0.065 0.000 1.476 44 Q HN 0.473 nan 8.270 nan 0.000 0.402 45 T N 1.997 116.697 114.554 0.244 0.000 2.761 45 T HA 0.549 4.900 4.350 0.001 0.000 0.296 45 T C -0.466 174.276 174.700 0.069 0.000 0.934 45 T CA -0.115 62.093 62.100 0.180 0.000 1.091 45 T CB -0.039 68.914 68.868 0.142 0.000 0.896 45 T HN 0.343 nan 8.240 nan 0.000 0.515 46 L N 2.623 123.861 121.223 0.024 0.000 2.464 46 L HA 0.386 4.726 4.340 0.001 0.000 0.266 46 L C 0.080 176.917 176.870 -0.055 0.000 0.965 46 L CA -0.734 54.089 54.840 -0.027 0.000 0.833 46 L CB 2.455 44.473 42.059 -0.069 0.000 1.296 46 L HN 0.574 nan 8.230 nan 0.000 0.405 47 E N 3.027 123.197 120.200 -0.049 0.000 2.166 47 E HA 0.421 4.771 4.350 0.001 0.000 0.279 47 E C -0.873 175.668 176.600 -0.098 0.000 1.095 47 E CA -0.344 56.025 56.400 -0.052 0.000 0.888 47 E CB 0.794 30.479 29.700 -0.026 0.000 1.041 47 E HN 0.418 nan 8.360 nan 0.000 0.414 48 V N 1.648 121.484 119.914 -0.130 0.000 3.167 48 V HA 0.479 4.600 4.120 0.001 0.000 0.310 48 V C -0.254 175.795 176.094 -0.075 0.000 1.207 48 V CA -0.998 61.184 62.300 -0.197 0.000 1.059 48 V CB 1.801 33.282 31.823 -0.571 0.000 1.079 48 V HN 0.658 nan 8.190 nan 0.000 0.446 49 D N 0.510 120.908 120.400 -0.003 0.000 2.376 49 D HA 0.038 4.679 4.640 0.001 0.000 0.268 49 D C 1.419 177.764 176.300 0.075 0.000 1.252 49 D CA 0.343 54.377 54.000 0.057 0.000 1.041 49 D CB 0.454 41.309 40.800 0.091 0.000 1.109 49 D HN 1.081 nan 8.370 nan 0.000 0.552 50 c N -1.170 117.472 118.600 0.069 0.000 2.522 50 c HA 0.086 4.656 4.570 0.001 0.000 0.271 50 c C 0.729 174.867 174.090 0.081 0.000 1.425 50 c CA -0.636 55.730 56.329 0.062 0.000 1.751 50 c CB -1.927 40.608 42.510 0.041 0.000 1.775 50 c HN 0.330 nan 8.230 nan 0.000 0.557 51 N N 0.583 119.350 118.700 0.113 0.000 2.260 51 N HA 0.236 4.977 4.740 0.001 0.000 0.230 51 N C -0.675 174.909 175.510 0.123 0.000 1.323 51 N CA -0.099 53.003 53.050 0.087 0.000 0.897 51 N CB 0.272 38.795 38.487 0.060 0.000 1.146 51 N HN 0.479 nan 8.380 nan 0.000 0.460 52 L N 1.027 122.257 121.223 0.012 0.000 2.282 52 L HA 0.340 4.680 4.340 0.001 0.000 0.288 52 L C -1.180 175.634 176.870 -0.093 0.000 1.033 52 L CA -0.432 54.424 54.840 0.025 0.000 0.807 52 L CB 0.583 42.639 42.059 -0.006 0.000 1.209 52 L HN 0.519 nan 8.230 nan 0.000 0.423 53 H N 3.963 123.035 119.070 0.003 0.000 2.524 53 H HA 0.622 5.179 4.556 0.001 0.000 0.353 53 H C -0.961 174.363 175.328 -0.005 0.000 1.136 53 H CA -0.643 55.403 56.048 -0.002 0.000 1.193 53 H CB 1.585 31.344 29.762 -0.005 0.000 1.558 53 H HN 0.471 nan 8.280 nan 0.000 0.515 54 R N 3.350 123.897 120.500 0.078 0.000 2.502 54 R HA 0.269 4.610 4.340 0.001 0.000 0.298 54 R C -1.346 174.997 176.300 0.071 0.000 1.018 54 R CA -0.963 55.173 56.100 0.060 0.000 0.899 54 R CB 1.272 31.591 30.300 0.032 0.000 1.181 54 R HN 0.507 nan 8.270 nan 0.000 0.444 55 L N 2.646 123.911 121.223 0.071 0.000 2.466 55 L HA 0.601 4.942 4.340 0.001 0.000 0.257 55 L C 0.163 177.131 176.870 0.164 0.000 1.189 55 L CA 0.471 55.373 54.840 0.103 0.000 0.813 55 L CB 1.279 43.387 42.059 0.082 0.000 1.118 55 L HN 0.729 nan 8.230 nan 0.000 0.471 56 G N -0.189 108.715 108.800 0.174 0.000 2.735 56 G HA2 0.764 4.725 3.960 0.001 0.000 0.301 56 G HA3 0.764 4.725 3.960 0.001 0.000 0.301 56 G C -0.787 174.168 174.900 0.092 0.000 1.279 56 G CA -0.367 44.827 45.100 0.156 0.000 1.019 56 G HN 1.151 nan 8.290 nan 0.000 0.497 57 G N -1.016 107.740 108.800 -0.074 0.000 2.361 57 G HA2 0.346 4.307 3.960 0.001 0.000 0.305 57 G HA3 0.346 4.307 3.960 0.001 0.000 0.305 57 G C -1.431 173.317 174.900 -0.253 0.000 1.367 57 G CA -0.756 44.031 45.100 -0.522 0.000 0.951 57 G HN 0.599 nan 8.290 nan 0.000 0.615 58 K N 0.722 120.938 120.400 -0.307 0.000 2.414 58 K HA 0.444 4.764 4.320 0.001 0.000 0.251 58 K C -0.588 176.056 176.600 0.073 0.000 1.037 58 K CA -0.756 55.500 56.287 -0.051 0.000 0.980 58 K CB 0.931 33.401 32.500 -0.050 0.000 1.280 58 K HN 0.483 nan 8.250 nan 0.000 0.451 59 L N 3.813 125.195 121.223 0.264 0.000 2.385 59 L HA 0.214 4.555 4.340 0.001 0.000 0.281 59 L C -0.688 176.330 176.870 0.247 0.000 1.106 59 L CA 0.446 55.508 54.840 0.370 0.000 0.856 59 L CB 0.584 42.870 42.059 0.378 0.000 1.186 59 L HN 0.513 nan 8.230 nan 0.000 0.453 60 E N 4.432 124.760 120.200 0.214 0.000 2.224 60 E HA 0.303 4.653 4.350 0.001 0.000 0.265 60 E C -0.935 175.645 176.600 -0.032 0.000 0.878 60 E CA -0.465 55.986 56.400 0.086 0.000 0.759 60 E CB 0.974 30.697 29.700 0.038 0.000 1.164 60 E HN 0.687 nan 8.360 nan 0.000 0.414 61 N N 3.849 122.420 118.700 -0.216 0.000 2.524 61 N HA 0.256 4.997 4.740 0.001 0.000 0.283 61 N C -1.036 174.215 175.510 -0.432 0.000 1.142 61 N CA -0.023 52.675 53.050 -0.587 0.000 0.984 61 N CB 0.636 38.728 38.487 -0.658 0.000 1.155 61 N HN 0.372 nan 8.380 nan 0.000 0.467 62 K N 0.918 120.958 120.400 -0.600 0.000 2.523 62 K HA 0.269 4.590 4.320 0.001 0.000 0.257 62 K C -1.417 174.875 176.600 -0.513 0.000 0.932 62 K CA -0.653 55.310 56.287 -0.541 0.000 0.812 62 K CB 2.207 34.350 32.500 -0.595 0.000 1.326 62 K HN 0.362 nan 8.250 nan 0.000 0.433 63 T N 2.436 116.857 114.554 -0.221 0.000 2.758 63 T HA 0.255 4.605 4.350 0.001 0.000 0.285 63 T C -0.562 174.182 174.700 0.073 0.000 0.981 63 T CA -0.616 61.456 62.100 -0.047 0.000 0.965 63 T CB 0.478 69.336 68.868 -0.017 0.000 0.927 63 T HN 0.310 nan 8.240 nan 0.000 0.448 64 L N 4.024 125.372 121.223 0.209 0.000 2.559 64 L HA 0.110 4.451 4.340 0.001 0.000 0.282 64 L C 0.370 177.370 176.870 0.217 0.000 1.232 64 L CA 0.198 55.179 54.840 0.236 0.000 0.885 64 L CB 0.163 42.337 42.059 0.191 0.000 1.131 64 L HN 0.549 nan 8.230 nan 0.000 0.498 65 E N 3.593 123.907 120.200 0.190 0.000 2.417 65 E HA 0.347 4.697 4.350 0.001 0.000 0.261 65 E C 1.106 177.855 176.600 0.248 0.000 1.000 65 E CA 1.106 57.610 56.400 0.174 0.000 0.919 65 E CB 0.183 29.959 29.700 0.127 0.000 0.955 65 E HN 0.803 nan 8.360 nan 0.000 0.455 66 G N 2.071 110.946 108.800 0.125 0.000 2.196 66 G HA2 -0.296 3.664 3.960 0.001 0.000 0.268 66 G HA3 -0.296 3.664 3.960 0.001 0.000 0.268 66 G C -0.465 174.368 174.900 -0.112 0.000 0.975 66 G CA 0.139 45.243 45.100 0.008 0.000 0.648 66 G HN 0.469 nan 8.290 nan 0.000 0.538 67 W N -0.242 121.071 121.300 0.021 0.000 2.573 67 W HA 0.604 5.264 4.660 0.001 0.000 0.326 67 W C 0.831 177.340 176.519 -0.017 0.000 1.049 67 W CA -0.382 56.993 57.345 0.049 0.000 1.220 67 W CB 1.836 31.375 29.460 0.132 0.000 1.373 67 W HN 0.339 nan 8.180 nan 0.000 0.507 68 G N 2.832 111.630 108.800 -0.004 0.000 3.284 68 G HA2 0.267 4.228 3.960 0.001 0.000 0.251 68 G HA3 0.267 4.228 3.960 0.001 0.000 0.251 68 G C -1.223 173.392 174.900 -0.475 0.000 0.913 68 G CA 0.268 45.224 45.100 -0.240 0.000 1.947 68 G HN 0.380 nan 8.290 nan 0.000 0.635 69 Y N 0.151 120.557 120.300 0.177 0.000 2.470 69 Y HA 0.361 4.912 4.550 0.001 0.000 0.341 69 Y C -0.283 175.739 175.900 0.203 0.000 1.021 69 Y CA -1.502 56.714 58.100 0.192 0.000 1.025 69 Y CB 2.071 40.620 38.460 0.148 0.000 1.266 69 Y HN 0.327 nan 8.280 nan 0.000 0.448 70 D N 0.687 121.311 120.400 0.373 0.000 2.621 70 D HA 0.654 5.295 4.640 0.001 0.000 0.255 70 D C -1.137 175.375 176.300 0.354 0.000 1.122 70 D CA -0.680 53.428 54.000 0.180 0.000 1.096 70 D CB 2.327 43.111 40.800 -0.025 0.000 1.282 70 D HN 0.515 nan 8.370 nan 0.000 0.619 71 Y N -4.216 116.135 120.300 0.084 0.000 2.765 71 Y HA 0.545 5.096 4.550 0.001 0.000 0.350 71 Y C -2.188 173.726 175.900 0.024 0.000 1.196 71 Y CA -1.460 56.752 58.100 0.186 0.000 1.119 71 Y CB 0.331 38.995 38.460 0.340 0.000 1.368 71 Y HN 0.300 nan 8.280 nan 0.000 0.463 72 Y N 0.316 120.814 120.300 0.330 0.000 2.587 72 Y HA 0.802 5.353 4.550 0.001 0.000 0.337 72 Y C -0.709 175.460 175.900 0.448 0.000 1.065 72 Y CA -1.795 56.459 58.100 0.256 0.000 1.126 72 Y CB 2.215 40.775 38.460 0.166 0.000 1.279 72 Y HN 0.574 nan 8.280 nan 0.000 0.489 73 V N 2.677 122.885 119.914 0.490 0.000 2.568 73 V HA 0.148 4.269 4.120 0.001 0.000 0.276 73 V C -1.433 174.868 176.094 0.346 0.000 1.002 73 V CA -0.766 61.785 62.300 0.418 0.000 0.879 73 V CB 0.881 32.862 31.823 0.263 0.000 1.040 73 V HN 0.595 nan 8.190 nan 0.000 0.457 74 F N 6.496 126.563 119.950 0.196 0.000 2.404 74 F HA 0.595 5.123 4.527 0.001 0.000 0.359 74 F C 0.378 176.241 175.800 0.105 0.000 1.134 74 F CA -0.115 57.964 58.000 0.131 0.000 1.160 74 F CB 0.354 39.418 39.000 0.106 0.000 1.186 74 F HN 0.697 nan 8.300 nan 0.000 0.526 75 D N 2.874 123.130 120.400 -0.239 0.000 2.961 75 D HA 0.230 4.871 4.640 0.001 0.000 0.257 75 D C -0.179 175.903 176.300 -0.363 0.000 1.211 75 D CA -0.716 53.149 54.000 -0.225 0.000 1.066 75 D CB 0.172 40.933 40.800 -0.065 0.000 1.291 75 D HN 0.346 nan 8.370 nan 0.000 0.629 76 K N -0.671 119.609 120.400 -0.200 0.000 2.960 76 K HA -0.172 4.149 4.320 0.001 0.000 0.259 76 K C -0.575 175.894 176.600 -0.219 0.000 1.025 76 K CA 0.188 56.373 56.287 -0.170 0.000 0.756 76 K CB -1.318 31.100 32.500 -0.136 0.000 1.221 76 K HN 0.330 nan 8.250 nan 0.000 0.483 77 V N 0.616 120.366 119.914 -0.274 0.000 3.178 77 V HA -0.004 4.117 4.120 0.001 0.000 0.306 77 V C 0.756 176.805 176.094 -0.076 0.000 1.107 77 V CA 0.486 62.653 62.300 -0.222 0.000 1.195 77 V CB 1.493 33.251 31.823 -0.109 0.000 0.993 77 V HN 0.346 nan 8.190 nan 0.000 0.493 78 S N 1.197 116.888 115.700 -0.016 0.000 2.540 78 S HA 0.386 4.856 4.470 0.001 0.000 0.275 78 S C -0.385 174.240 174.600 0.041 0.000 1.123 78 S CA -0.556 57.649 58.200 0.009 0.000 0.907 78 S CB 1.867 65.070 63.200 0.004 0.000 1.081 78 S HN 0.748 nan 8.310 nan 0.000 0.476 79 S N 2.733 118.455 115.700 0.037 0.000 2.569 79 S HA 0.215 4.686 4.470 0.001 0.000 0.274 79 S C -2.042 172.596 174.600 0.063 0.000 1.353 79 S CA -0.489 57.741 58.200 0.050 0.000 1.023 79 S CB -0.123 63.102 63.200 0.043 0.000 0.876 79 S HN 0.422 nan 8.310 nan 0.000 0.540 80 P HA 0.013 nan 4.420 nan 0.000 0.269 80 P C -1.082 176.267 177.300 0.081 0.000 1.200 80 P CA 0.140 63.314 63.100 0.124 0.000 0.779 80 P CB 0.353 32.204 31.700 0.252 0.000 0.841 81 V N 0.559 120.491 119.914 0.031 0.000 3.074 81 V HA 0.742 4.863 4.120 0.001 0.000 0.314 81 V C 0.054 176.043 176.094 -0.176 0.000 1.117 81 V CA -0.363 61.911 62.300 -0.044 0.000 1.014 81 V CB 2.215 34.015 31.823 -0.038 0.000 1.057 81 V HN 0.594 nan 8.190 nan 0.000 0.438 82 S N -0.204 115.369 115.700 -0.213 0.000 2.724 82 S HA 0.751 5.222 4.470 0.001 0.000 0.278 82 S C -0.534 173.955 174.600 -0.185 0.000 1.190 82 S CA -0.267 57.732 58.200 -0.335 0.000 0.860 82 S CB 2.183 64.990 63.200 -0.654 0.000 1.206 82 S HN 1.068 nan 8.310 nan 0.000 0.507 83 T N -0.952 113.500 114.554 -0.170 0.000 2.883 83 T HA 0.830 5.180 4.350 0.001 0.000 0.284 83 T C -1.035 173.620 174.700 -0.075 0.000 1.041 83 T CA -0.764 61.280 62.100 -0.094 0.000 1.007 83 T CB 0.980 69.807 68.868 -0.069 0.000 1.220 83 T HN 0.328 nan 8.240 nan 0.000 0.552 84 M N 1.285 120.861 119.600 -0.041 0.000 2.073 84 M HA 0.494 4.975 4.480 0.001 0.000 0.218 84 M C -1.015 175.279 176.300 -0.010 0.000 0.949 84 M CA -0.301 54.987 55.300 -0.020 0.000 0.722 84 M CB 1.316 33.908 32.600 -0.014 0.000 1.762 84 M HN 0.594 nan 8.290 nan 0.000 0.348 85 M N 1.736 121.332 119.600 -0.006 0.000 2.508 85 M HA 0.822 5.303 4.480 0.001 0.000 0.327 85 M C -0.114 176.190 176.300 0.006 0.000 1.160 85 M CA -1.172 54.127 55.300 -0.001 0.000 0.980 85 M CB 1.786 34.384 32.600 -0.003 0.000 1.693 85 M HN 0.635 nan 8.290 nan 0.000 0.452 86 A N 3.174 125.998 122.820 0.006 0.000 2.291 86 A HA 0.003 4.324 4.320 0.001 0.000 0.313 86 A C -0.215 177.376 177.584 0.012 0.000 1.108 86 A CA 0.554 52.596 52.037 0.008 0.000 1.273 86 A CB -1.765 17.239 19.000 0.007 0.000 0.773 86 A HN 0.769 nan 8.150 nan 0.000 0.415 87 c N 4.132 122.741 118.600 0.015 0.000 2.417 87 c HA 0.590 5.160 4.570 0.001 0.000 0.324 87 c C -1.946 172.154 174.090 0.017 0.000 1.240 87 c CA -1.061 55.280 56.329 0.020 0.000 1.632 87 c CB 1.203 43.730 42.510 0.028 0.000 2.241 87 c HN 0.797 nan 8.230 nan 0.000 0.499 88 P HA 0.209 nan 4.420 nan 0.000 0.267 88 P C -0.595 176.714 177.300 0.014 0.000 1.209 88 P CA 0.123 63.231 63.100 0.014 0.000 0.763 88 P CB 0.348 32.056 31.700 0.013 0.000 0.816 89 D N 1.338 121.746 120.400 0.013 0.000 2.368 89 D HA 0.374 5.015 4.640 0.001 0.000 0.240 89 D C 1.032 177.339 176.300 0.011 0.000 1.169 89 D CA -0.177 53.831 54.000 0.013 0.000 0.906 89 D CB -0.015 40.792 40.800 0.011 0.000 1.187 89 D HN 0.639 nan 8.370 nan 0.000 0.435 90 G N 0.128 108.934 108.800 0.010 0.000 2.167 90 G HA2 -0.149 3.811 3.960 0.001 0.000 0.194 90 G HA3 -0.149 3.811 3.960 0.001 0.000 0.194 90 G C -0.235 174.670 174.900 0.008 0.000 1.027 90 G CA 0.004 45.109 45.100 0.008 0.000 0.717 90 G HN 0.937 nan 8.290 nan 0.000 0.501 91 K N -0.847 119.558 120.400 0.010 0.000 2.578 91 K HA 0.546 4.866 4.320 0.001 0.000 0.263 91 K C -1.433 175.173 176.600 0.009 0.000 0.973 91 K CA -1.072 55.220 56.287 0.009 0.000 0.909 91 K CB 1.038 33.545 32.500 0.010 0.000 1.326 91 K HN 0.047 nan 8.250 nan 0.000 0.440 92 K N 4.160 124.562 120.400 0.003 0.000 2.764 92 K HA 0.170 4.491 4.320 0.001 0.000 0.239 92 K C -1.216 175.378 176.600 -0.010 0.000 1.048 92 K CA -0.549 55.735 56.287 -0.006 0.000 1.057 92 K CB 1.799 34.294 32.500 -0.008 0.000 1.251 92 K HN 0.676 nan 8.250 nan 0.000 0.524 93 E N 1.833 122.028 120.200 -0.009 0.000 2.319 93 E HA 0.221 4.572 4.350 0.001 0.000 0.268 93 E C -0.670 175.923 176.600 -0.012 0.000 1.050 93 E CA -0.812 55.584 56.400 -0.006 0.000 0.878 93 E CB 1.333 31.034 29.700 0.003 0.000 1.066 93 E HN 0.095 nan 8.360 nan 0.000 0.406 94 K N 2.300 122.698 120.400 -0.002 0.000 2.294 94 K HA 0.110 4.430 4.320 0.001 0.000 0.288 94 K C -0.452 176.162 176.600 0.023 0.000 1.072 94 K CA 0.281 56.572 56.287 0.005 0.000 0.960 94 K CB 0.227 32.734 32.500 0.012 0.000 1.043 94 K HN 0.203 nan 8.250 nan 0.000 0.455 95 K N 2.181 122.593 120.400 0.019 0.000 2.207 95 K HA 0.251 4.571 4.320 0.001 0.000 0.255 95 K C -0.823 175.844 176.600 0.111 0.000 0.941 95 K CA -0.906 55.415 56.287 0.056 0.000 0.825 95 K CB 1.066 33.579 32.500 0.022 0.000 1.119 95 K HN 0.284 nan 8.250 nan 0.000 0.430 96 F N 4.348 124.290 119.950 -0.013 0.000 2.464 96 F HA 0.127 4.654 4.527 0.001 0.000 0.353 96 F C -0.144 175.660 175.800 0.006 0.000 1.191 96 F CA -0.935 57.059 58.000 -0.009 0.000 1.147 96 F CB 0.245 39.237 39.000 -0.012 0.000 1.294 96 F HN 0.172 nan 8.300 nan 0.000 0.583 97 V N 5.741 125.510 119.914 -0.242 0.000 2.432 97 V HA 0.558 4.679 4.120 0.001 0.000 0.271 97 V C 0.141 175.987 176.094 -0.413 0.000 1.046 97 V CA 0.181 62.353 62.300 -0.213 0.000 0.945 97 V CB 0.409 32.197 31.823 -0.059 0.000 0.992 97 V HN 0.826 nan 8.190 nan 0.000 0.471 98 T N 3.978 118.336 114.554 -0.325 0.000 2.912 98 T HA 0.856 5.207 4.350 0.001 0.000 0.280 98 T C 0.259 174.884 174.700 -0.125 0.000 0.989 98 T CA -0.195 61.708 62.100 -0.328 0.000 0.995 98 T CB 1.595 70.319 68.868 -0.239 0.000 1.077 98 T HN 1.603 nan 8.240 nan 0.000 0.531 99 A N 0.504 123.246 122.820 -0.129 0.000 2.264 99 A HA 0.569 4.890 4.320 0.001 0.000 0.304 99 A C -1.032 176.595 177.584 0.073 0.000 1.100 99 A CA -0.816 51.232 52.037 0.018 0.000 0.839 99 A CB 0.196 19.182 19.000 -0.024 0.000 1.121 99 A HN 0.908 nan 8.150 nan 0.000 0.496 100 Y N 1.916 122.236 120.300 0.034 0.000 2.504 100 Y HA 0.425 4.976 4.550 0.001 0.000 0.339 100 Y C 0.496 176.427 175.900 0.052 0.000 0.974 100 Y CA -0.384 57.732 58.100 0.026 0.000 1.232 100 Y CB 0.564 39.042 38.460 0.029 0.000 1.108 100 Y HN 0.501 nan 8.280 nan 0.000 0.509 101 L N 4.816 125.897 121.223 -0.237 0.000 2.375 101 L HA 0.221 4.562 4.340 0.001 0.000 0.215 101 L C 1.753 178.456 176.870 -0.280 0.000 1.108 101 L CA 0.544 55.293 54.840 -0.152 0.000 0.830 101 L CB -0.845 41.121 42.059 -0.154 0.000 0.959 101 L HN 0.961 nan 8.230 nan 0.000 0.457 102 G N 1.118 109.445 108.800 -0.789 0.000 2.565 102 G HA2 -0.412 3.549 3.960 0.001 0.000 0.295 102 G HA3 -0.412 3.549 3.960 0.001 0.000 0.295 102 G C 0.668 175.383 174.900 -0.309 0.000 1.165 102 G CA 0.556 45.217 45.100 -0.732 0.000 0.977 102 G HN 0.233 nan 8.290 nan 0.000 0.546 103 D N 0.920 121.245 120.400 -0.124 0.000 2.097 103 D HA 0.048 4.688 4.640 0.001 0.000 0.195 103 D C 2.880 179.150 176.300 -0.049 0.000 0.989 103 D CA 2.219 56.182 54.000 -0.062 0.000 0.827 103 D CB -0.729 40.066 40.800 -0.008 0.000 0.966 103 D HN 0.809 nan 8.370 nan 0.000 0.456 104 A N 0.212 123.020 122.820 -0.020 0.000 2.125 104 A HA -0.004 4.317 4.320 0.001 0.000 0.219 104 A C 2.100 179.679 177.584 -0.010 0.000 1.156 104 A CA 1.629 53.689 52.037 0.039 0.000 0.671 104 A CB -0.611 18.457 19.000 0.114 0.000 0.794 104 A HN 0.291 nan 8.150 nan 0.000 0.459 105 G N -2.102 106.640 108.800 -0.098 0.000 3.026 105 G HA2 0.291 4.251 3.960 0.001 0.000 0.208 105 G HA3 0.291 4.251 3.960 0.001 0.000 0.208 105 G C 0.376 175.203 174.900 -0.122 0.000 1.169 105 G CA 0.462 45.479 45.100 -0.138 0.000 0.788 105 G HN 0.387 nan 8.290 nan 0.000 0.533 106 M N 1.275 120.818 119.600 -0.097 0.000 2.389 106 M HA 0.500 4.980 4.480 0.001 0.000 0.206 106 M C -0.746 175.535 176.300 -0.033 0.000 0.976 106 M CA -0.797 54.448 55.300 -0.091 0.000 0.648 106 M CB 0.502 33.012 32.600 -0.150 0.000 1.474 106 M HN -0.192 nan 8.290 nan 0.000 0.398 107 L N 0.937 122.155 121.223 -0.010 0.000 2.461 107 L HA 0.301 4.642 4.340 0.001 0.000 0.259 107 L C 0.647 177.549 176.870 0.053 0.000 1.248 107 L CA 0.486 55.342 54.840 0.027 0.000 0.823 107 L CB 0.118 42.185 42.059 0.014 0.000 1.111 107 L HN 0.471 nan 8.230 nan 0.000 0.516 108 R N -0.747 119.793 120.500 0.067 0.000 2.457 108 R HA 0.248 4.588 4.340 0.001 0.000 0.284 108 R C -1.129 175.251 176.300 0.132 0.000 1.024 108 R CA -0.490 55.669 56.100 0.099 0.000 1.025 108 R CB 0.515 30.864 30.300 0.082 0.000 1.063 108 R HN 0.387 nan 8.270 nan 0.000 0.493 109 Y N 2.667 122.989 120.300 0.037 0.000 2.556 109 Y HA 0.206 4.756 4.550 0.001 0.000 0.352 109 Y C -0.728 175.190 175.900 0.031 0.000 1.006 109 Y CA -0.344 57.777 58.100 0.034 0.000 1.277 109 Y CB 0.209 38.697 38.460 0.047 0.000 1.136 109 Y HN 0.394 nan 8.280 nan 0.000 0.523 110 N N 3.134 121.880 118.700 0.077 0.000 2.483 110 N HA 0.129 4.869 4.740 0.001 0.000 0.267 110 N C -0.941 174.580 175.510 0.019 0.000 0.998 110 N CA -0.251 52.858 53.050 0.097 0.000 0.918 110 N CB 1.299 39.825 38.487 0.065 0.000 1.215 110 N HN 0.531 nan 8.380 nan 0.000 0.500 111 S N 2.476 118.245 115.700 0.115 0.000 2.979 111 S HA 0.380 4.851 4.470 0.001 0.000 0.210 111 S C 0.484 175.137 174.600 0.089 0.000 1.364 111 S CA -0.343 57.909 58.200 0.087 0.000 1.208 111 S CB 0.049 63.362 63.200 0.187 0.000 1.167 111 S HN 0.602 nan 8.310 nan 0.000 0.519 112 K N 0.248 120.700 120.400 0.086 0.000 2.613 112 K HA 0.351 4.672 4.320 0.001 0.000 0.209 112 K C -0.674 176.019 176.600 0.154 0.000 1.556 112 K CA -0.047 56.303 56.287 0.105 0.000 1.017 112 K CB 0.729 33.279 32.500 0.082 0.000 1.291 112 K HN 0.376 nan 8.250 nan 0.000 0.629 113 L N 3.037 124.343 121.223 0.138 0.000 2.408 113 L HA 0.523 4.864 4.340 0.001 0.000 0.268 113 L C -2.721 174.226 176.870 0.128 0.000 0.986 113 L CA -1.786 53.183 54.840 0.215 0.000 0.820 113 L CB 2.426 44.589 42.059 0.172 0.000 1.303 113 L HN -0.142 nan 8.230 nan 0.000 0.411 114 P HA 0.393 nan 4.420 nan 0.000 0.298 114 P C -0.931 176.379 177.300 0.017 0.000 1.314 114 P CA -0.560 62.551 63.100 0.018 0.000 0.854 114 P CB 1.771 33.461 31.700 -0.016 0.000 1.019 115 I N 2.831 123.359 120.570 -0.070 0.000 2.337 115 I HA 0.222 4.393 4.170 0.001 0.000 0.291 115 I C 0.253 176.316 176.117 -0.090 0.000 1.046 115 I CA -0.746 60.533 61.300 -0.035 0.000 1.324 115 I CB 0.976 38.899 38.000 -0.128 0.000 1.409 115 I HN -0.014 nan 8.210 nan 0.000 0.494 116 V N 7.573 127.465 119.914 -0.037 0.000 2.435 116 V HA 0.455 4.576 4.120 0.001 0.000 0.290 116 V C 0.034 176.097 176.094 -0.052 0.000 1.030 116 V CA -0.581 61.597 62.300 -0.202 0.000 0.881 116 V CB 2.072 33.614 31.823 -0.469 0.000 0.983 116 V HN 0.458 nan 8.190 nan 0.000 0.445 117 V N 4.968 124.770 119.914 -0.186 0.000 2.638 117 V HA 0.474 4.595 4.120 0.001 0.000 0.306 117 V C -1.382 174.625 176.094 -0.145 0.000 1.052 117 V CA -0.857 61.427 62.300 -0.026 0.000 0.885 117 V CB 1.876 33.683 31.823 -0.026 0.000 0.999 117 V HN 0.744 nan 8.190 nan 0.000 0.424 118 Y N 2.686 123.079 120.300 0.156 0.000 2.342 118 Y HA 0.625 5.175 4.550 0.001 0.000 0.338 118 Y C 0.866 176.865 175.900 0.164 0.000 0.965 118 Y CA -0.526 57.645 58.100 0.119 0.000 1.159 118 Y CB 1.830 40.358 38.460 0.114 0.000 1.157 118 Y HN 0.773 nan 8.280 nan 0.000 0.486 119 T N 1.211 115.922 114.554 0.262 0.000 2.910 119 T HA 0.653 5.004 4.350 0.001 0.000 0.287 119 T C -2.972 171.855 174.700 0.212 0.000 1.050 119 T CA -2.831 59.436 62.100 0.279 0.000 1.011 119 T CB 2.289 71.291 68.868 0.223 0.000 1.195 119 T HN 0.207 nan 8.240 nan 0.000 0.540 120 P HA 0.248 nan 4.420 nan 0.000 0.276 120 P C 0.338 177.706 177.300 0.113 0.000 1.252 120 P CA -0.218 62.960 63.100 0.130 0.000 0.802 120 P CB 0.659 32.420 31.700 0.103 0.000 1.035 121 D N 1.126 121.576 120.400 0.084 0.000 2.248 121 D HA -0.249 4.392 4.640 0.001 0.000 0.189 121 D C 1.364 177.706 176.300 0.070 0.000 1.011 121 D CA 2.255 56.295 54.000 0.067 0.000 0.868 121 D CB -0.679 40.151 40.800 0.051 0.000 0.931 121 D HN 0.518 nan 8.370 nan 0.000 0.449 122 N N -0.570 118.175 118.700 0.075 0.000 2.354 122 N HA -0.031 4.710 4.740 0.001 0.000 0.179 122 N C 0.418 175.987 175.510 0.099 0.000 1.021 122 N CA 0.145 53.241 53.050 0.077 0.000 0.887 122 N CB -0.004 38.524 38.487 0.068 0.000 0.974 122 N HN -0.009 nan 8.380 nan 0.000 0.437 123 V N 1.882 121.870 119.914 0.122 0.000 2.521 123 V HA 0.031 4.151 4.120 0.001 0.000 0.286 123 V C -0.028 176.141 176.094 0.126 0.000 1.034 123 V CA 0.019 62.401 62.300 0.137 0.000 1.045 123 V CB 0.574 32.517 31.823 0.200 0.000 0.974 123 V HN 0.165 nan 8.190 nan 0.000 0.480 124 D N 3.080 123.581 120.400 0.169 0.000 2.340 124 D HA 0.605 5.246 4.640 0.001 0.000 0.251 124 D C -0.621 175.786 176.300 0.178 0.000 1.080 124 D CA -0.098 54.011 54.000 0.182 0.000 0.971 124 D CB 1.892 42.844 40.800 0.253 0.000 1.137 124 D HN 0.280 nan 8.370 nan 0.000 0.475 125 V N 2.215 122.196 119.914 0.111 0.000 2.462 125 V HA 0.294 4.415 4.120 0.001 0.000 0.288 125 V C -0.230 175.908 176.094 0.073 0.000 1.020 125 V CA -0.695 61.656 62.300 0.085 0.000 0.857 125 V CB 1.285 33.119 31.823 0.018 0.000 1.013 125 V HN 0.375 nan 8.190 nan 0.000 0.431 126 K N 4.024 124.480 120.400 0.094 0.000 2.313 126 K HA 0.824 5.145 4.320 0.001 0.000 0.235 126 K C -1.341 175.343 176.600 0.139 0.000 1.035 126 K CA -0.867 55.428 56.287 0.012 0.000 0.868 126 K CB 3.045 35.437 32.500 -0.180 0.000 1.232 126 K HN 0.655 nan 8.250 nan 0.000 0.459 127 Y N -1.941 118.348 120.300 -0.018 0.000 2.641 127 Y HA 0.645 5.195 4.550 0.001 0.000 0.333 127 Y C -1.437 174.482 175.900 0.032 0.000 1.174 127 Y CA -1.339 56.770 58.100 0.015 0.000 1.057 127 Y CB 1.288 39.740 38.460 -0.013 0.000 1.322 127 Y HN 0.571 nan 8.280 nan 0.000 0.457 128 R N 0.810 121.417 120.500 0.179 0.000 2.854 128 R HA 0.844 5.185 4.340 0.001 0.000 0.271 128 R C -2.271 174.206 176.300 0.295 0.000 0.994 128 R CA -0.942 55.217 56.100 0.099 0.000 0.945 128 R CB 2.268 32.632 30.300 0.107 0.000 1.194 128 R HN 0.711 nan 8.270 nan 0.000 0.476 129 V N 3.782 123.787 119.914 0.153 0.000 2.275 129 V HA 0.373 4.494 4.120 0.001 0.000 0.272 129 V C -0.992 175.187 176.094 0.142 0.000 1.028 129 V CA -0.658 61.801 62.300 0.265 0.000 0.810 129 V CB 0.482 32.471 31.823 0.278 0.000 1.043 129 V HN 0.638 nan 8.190 nan 0.000 0.453 130 W N 4.336 125.697 121.300 0.102 0.000 2.287 130 W HA 0.492 5.152 4.660 0.001 0.000 0.313 130 W C 0.551 177.092 176.519 0.038 0.000 1.267 130 W CA -0.631 56.749 57.345 0.057 0.000 1.201 130 W CB 0.577 30.066 29.460 0.048 0.000 1.196 130 W HN 0.195 nan 8.180 nan 0.000 0.536 131 K N 2.450 122.959 120.400 0.182 0.000 2.159 131 K HA 0.707 5.028 4.320 0.001 0.000 0.266 131 K C -0.182 176.482 176.600 0.107 0.000 0.975 131 K CA -0.561 55.781 56.287 0.092 0.000 0.865 131 K CB 1.643 34.155 32.500 0.020 0.000 1.087 131 K HN 0.547 nan 8.250 nan 0.000 0.446 132 A N 3.003 125.868 122.820 0.074 0.000 2.294 132 A HA 0.469 4.789 4.320 0.001 0.000 0.330 132 A C -0.491 177.115 177.584 0.037 0.000 1.133 132 A CA -0.625 51.451 52.037 0.065 0.000 0.836 132 A CB 0.575 19.608 19.000 0.055 0.000 1.190 132 A HN 0.706 nan 8.150 nan 0.000 0.492 133 E N 1.380 121.602 120.200 0.035 0.000 2.191 133 E HA 0.315 4.665 4.350 0.001 0.000 0.274 133 E C -1.049 175.562 176.600 0.018 0.000 0.948 133 E CA -0.854 55.560 56.400 0.022 0.000 0.802 133 E CB 1.284 30.999 29.700 0.024 0.000 1.137 133 E HN 0.636 nan 8.360 nan 0.000 0.397 134 E N 3.296 123.503 120.200 0.011 0.000 1.774 134 E HA 0.084 4.435 4.350 0.001 0.000 0.265 134 E C -0.653 175.953 176.600 0.010 0.000 1.207 134 E CA 0.002 56.408 56.400 0.010 0.000 1.054 134 E CB -0.142 29.562 29.700 0.006 0.000 1.074 134 E HN 0.442 nan 8.360 nan 0.000 0.433 135 K N 3.281 123.689 120.400 0.012 0.000 2.659 135 K HA 0.222 4.542 4.320 0.001 0.000 0.308 135 K C -1.037 175.571 176.600 0.013 0.000 1.342 135 K CA -0.305 55.989 56.287 0.012 0.000 1.052 135 K CB 0.606 33.113 32.500 0.012 0.000 1.416 135 K HN 0.375 nan 8.250 nan 0.000 0.524 136 I N 2.745 123.322 120.570 0.011 0.000 2.379 136 I HA 0.106 4.277 4.170 0.001 0.000 0.290 136 I C 0.131 176.254 176.117 0.010 0.000 1.063 136 I CA -0.077 61.230 61.300 0.011 0.000 1.351 136 I CB 0.636 38.641 38.000 0.009 0.000 1.410 136 I HN 0.365 nan 8.210 nan 0.000 0.505 137 D N 4.945 125.352 120.400 0.011 0.000 2.387 137 D HA 0.375 5.016 4.640 0.001 0.000 0.255 137 D C -0.399 175.906 176.300 0.009 0.000 1.081 137 D CA -0.385 53.621 54.000 0.010 0.000 0.994 137 D CB 0.911 41.717 40.800 0.011 0.000 1.127 137 D HN 0.400 nan 8.370 nan 0.000 0.513 138 N N -0.977 117.727 118.700 0.008 0.000 2.459 138 N HA 0.712 5.452 4.740 0.001 0.000 0.288 138 N C -1.173 174.341 175.510 0.007 0.000 1.186 138 N CA -0.726 52.328 53.050 0.007 0.000 0.917 138 N CB 1.478 39.968 38.487 0.006 0.000 1.219 138 N HN 0.378 nan 8.380 nan 0.000 0.525 139 A N 0.319 123.143 122.820 0.006 0.000 2.303 139 A HA 0.579 4.900 4.320 0.001 0.000 0.317 139 A C -0.579 177.008 177.584 0.006 0.000 1.149 139 A CA -0.538 51.503 52.037 0.006 0.000 0.822 139 A CB 0.503 19.507 19.000 0.006 0.000 1.131 139 A HN 0.416 nan 8.150 nan 0.000 0.493 140 V N 2.156 122.073 119.914 0.006 0.000 2.567 140 V HA 0.290 4.411 4.120 0.001 0.000 0.289 140 V C 0.225 176.321 176.094 0.005 0.000 1.049 140 V CA -0.523 61.780 62.300 0.005 0.000 0.969 140 V CB 1.437 33.263 31.823 0.005 0.000 0.995 140 V HN 0.603 nan 8.190 nan 0.000 0.471 141 V N 6.914 126.831 119.914 0.004 0.000 2.498 141 V HA 0.707 4.828 4.120 0.001 0.000 0.279 141 V C 0.320 176.417 176.094 0.004 0.000 1.048 141 V CA -0.080 62.222 62.300 0.004 0.000 0.967 141 V CB 0.746 32.571 31.823 0.003 0.000 0.988 141 V HN 1.120 nan 8.190 nan 0.000 0.473 142 R N 0.000 120.502 120.500 0.004 0.000 2.786 142 R HA 0.000 4.341 4.340 0.001 0.000 0.208 142 R CA 0.000 56.102 56.100 0.003 0.000 0.921 142 R CB 0.000 30.302 30.300 0.004 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535