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 2zx4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AISITcEGSD ALLQcDGAKI HIKRANYGRR QHDVcSIGRP DNQLTDTNcL DATA SEQUENCE SQSSTSKMAE RcGGKSEcIV PASNFVFGDP cVGTYKYLDT KYScVQQQET DATA SEQUENCE ISSIIcEGSD SQLLcDRGEI RIQRANYGRR QHDVcSIGRP HQQLKNTNcL DATA SEQUENCE SQSTTSKMAE RcDGKRQcIV KVSNSVFGDP cVGTYKYLDV AYTcD 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 0.000 177.347 177.584 -0.395 0.000 1.274 1 A CA 0.000 51.721 52.037 -0.526 0.000 0.836 1 A CB 0.000 18.559 19.000 -0.735 0.000 0.831 2 I N 0.692 121.157 120.570 -0.175 0.000 2.608 2 I HA 0.631 4.803 4.170 0.003 0.000 0.295 2 I C -0.065 176.087 176.117 0.058 0.000 1.049 2 I CA -0.640 60.640 61.300 -0.033 0.000 1.063 2 I CB 2.238 40.225 38.000 -0.022 0.000 1.248 2 I HN 0.565 nan 8.210 nan 0.000 0.424 3 S N 6.629 122.404 115.700 0.126 0.000 2.594 3 S HA 0.635 5.106 4.470 0.003 0.000 0.296 3 S C -1.008 173.650 174.600 0.098 0.000 1.124 3 S CA -0.585 57.697 58.200 0.138 0.000 1.011 3 S CB 0.820 64.145 63.200 0.209 0.000 1.016 3 S HN 0.351 nan 8.310 nan 0.000 0.485 4 I N 4.495 125.106 120.570 0.068 0.000 2.389 4 I HA 0.381 4.552 4.170 0.003 0.000 0.288 4 I C -0.269 175.887 176.117 0.065 0.000 0.999 4 I CA -0.340 60.990 61.300 0.051 0.000 1.129 4 I CB 1.321 39.306 38.000 -0.025 0.000 1.288 4 I HN 0.555 nan 8.210 nan 0.000 0.444 5 T N 4.857 119.473 114.554 0.104 0.000 2.906 5 T HA 0.294 4.645 4.350 0.003 0.000 0.302 5 T C -0.072 174.710 174.700 0.137 0.000 1.002 5 T CA -0.300 61.868 62.100 0.113 0.000 0.988 5 T CB 0.938 69.879 68.868 0.122 0.000 0.972 5 T HN 0.537 nan 8.240 nan 0.000 0.447 6 c N 2.910 121.586 118.600 0.127 0.000 2.662 6 c HA 0.194 4.766 4.570 0.003 0.000 0.420 6 c C 1.362 175.521 174.090 0.115 0.000 1.314 6 c CA -0.685 55.729 56.329 0.141 0.000 1.963 6 c CB -0.618 42.050 42.510 0.265 0.000 2.686 6 c HN 0.888 nan 8.230 nan 0.000 0.609 7 E N 0.779 120.915 120.200 -0.107 0.000 2.529 7 E HA 0.272 4.623 4.350 0.003 0.000 0.259 7 E C 1.214 177.944 176.600 0.217 0.000 0.966 7 E CA 1.081 57.483 56.400 0.003 0.000 0.937 7 E CB -0.038 29.485 29.700 -0.295 0.000 0.923 7 E HN 1.049 nan 8.360 nan 0.000 0.468 8 G N 2.664 111.581 108.800 0.195 0.000 2.201 8 G HA2 -0.245 3.716 3.960 0.003 0.000 0.212 8 G HA3 -0.245 3.716 3.960 0.003 0.000 0.212 8 G C 0.186 175.165 174.900 0.132 0.000 0.994 8 G CA 0.191 45.394 45.100 0.172 0.000 0.644 8 G HN 0.726 nan 8.290 nan 0.000 0.508 9 S N -0.432 115.348 115.700 0.135 0.000 2.798 9 S HA 0.702 5.173 4.470 0.003 0.000 0.312 9 S C -1.564 173.096 174.600 0.101 0.000 1.122 9 S CA -0.255 58.008 58.200 0.106 0.000 0.949 9 S CB 1.638 64.900 63.200 0.104 0.000 1.235 9 S HN 0.151 nan 8.310 nan 0.000 0.552 10 D N 1.463 121.913 120.400 0.083 0.000 2.375 10 D HA 0.542 5.184 4.640 0.003 0.000 0.247 10 D C -0.504 175.841 176.300 0.075 0.000 1.061 10 D CA -0.182 53.864 54.000 0.077 0.000 0.834 10 D CB 1.729 42.562 40.800 0.055 0.000 1.247 10 D HN 0.669 nan 8.370 nan 0.000 0.489 11 A N 1.942 124.811 122.820 0.082 0.000 2.440 11 A HA 0.374 4.695 4.320 0.003 0.000 0.251 11 A C -0.401 177.207 177.584 0.040 0.000 1.089 11 A CA -0.230 51.850 52.037 0.072 0.000 0.779 11 A CB 0.321 19.372 19.000 0.084 0.000 1.022 11 A HN 0.409 nan 8.150 nan 0.000 0.492 12 L N 3.893 125.139 121.223 0.038 0.000 2.417 12 L HA 0.508 4.850 4.340 0.003 0.000 0.259 12 L C -1.397 175.475 176.870 0.002 0.000 1.023 12 L CA -0.352 54.498 54.840 0.017 0.000 0.901 12 L CB 0.818 42.897 42.059 0.034 0.000 1.227 12 L HN 0.504 nan 8.230 nan 0.000 0.454 13 L N 4.303 125.460 121.223 -0.111 0.000 2.305 13 L HA 0.584 4.926 4.340 0.003 0.000 0.281 13 L C 0.038 176.806 176.870 -0.170 0.000 1.085 13 L CA 0.350 54.992 54.840 -0.329 0.000 0.813 13 L CB 1.277 42.897 42.059 -0.731 0.000 1.157 13 L HN 0.597 nan 8.230 nan 0.000 0.436 14 Q N 2.160 121.964 119.800 0.007 0.000 2.379 14 Q HA 0.715 5.056 4.340 0.003 0.000 0.278 14 Q C -1.639 174.478 176.000 0.195 0.000 1.068 14 Q CA -0.639 55.215 55.803 0.084 0.000 0.816 14 Q CB 2.791 31.581 28.738 0.087 0.000 1.387 14 Q HN 0.601 nan 8.270 nan 0.000 0.413 15 c N 0.803 119.477 118.600 0.124 0.000 2.783 15 c HA 0.472 5.044 4.570 0.003 0.000 0.312 15 c C -1.271 172.864 174.090 0.075 0.000 1.182 15 c CA -0.875 55.529 56.329 0.125 0.000 1.432 15 c CB 1.820 44.410 42.510 0.132 0.000 1.933 15 c HN 0.735 nan 8.230 nan 0.000 0.473 16 D N 0.956 121.394 120.400 0.064 0.000 2.344 16 D HA 0.514 5.156 4.640 0.003 0.000 0.239 16 D C 0.877 177.201 176.300 0.041 0.000 1.064 16 D CA 1.150 55.177 54.000 0.046 0.000 0.829 16 D CB 1.818 42.641 40.800 0.039 0.000 1.129 16 D HN 1.063 nan 8.370 nan 0.000 0.506 17 G N 2.568 111.389 108.800 0.036 0.000 3.329 17 G HA2 -0.297 3.665 3.960 0.003 0.000 0.220 17 G HA3 -0.297 3.665 3.960 0.003 0.000 0.220 17 G C 0.648 175.569 174.900 0.036 0.000 1.358 17 G CA 0.287 45.407 45.100 0.033 0.000 0.856 17 G HN 0.817 nan 8.290 nan 0.000 0.551 18 A N 0.451 123.298 122.820 0.044 0.000 2.249 18 A HA 0.714 5.035 4.320 0.003 0.000 0.281 18 A C 0.383 178.001 177.584 0.057 0.000 1.127 18 A CA 0.632 52.699 52.037 0.049 0.000 0.833 18 A CB 0.450 19.484 19.000 0.057 0.000 1.140 18 A HN 0.552 nan 8.150 nan 0.000 0.502 19 K N 0.007 120.445 120.400 0.063 0.000 2.259 19 K HA 0.491 4.813 4.320 0.003 0.000 0.252 19 K C -1.123 175.539 176.600 0.102 0.000 0.936 19 K CA -0.382 55.945 56.287 0.066 0.000 0.810 19 K CB 1.878 34.408 32.500 0.050 0.000 1.143 19 K HN 0.582 nan 8.250 nan 0.000 0.427 20 I N 2.704 123.328 120.570 0.090 0.000 2.668 20 I HA -0.086 4.085 4.170 0.003 0.000 0.285 20 I C 0.108 176.324 176.117 0.164 0.000 1.168 20 I CA 0.458 61.827 61.300 0.115 0.000 1.424 20 I CB -0.090 37.883 38.000 -0.044 0.000 1.377 20 I HN 0.517 nan 8.210 nan 0.000 0.560 21 H N 7.271 126.415 119.070 0.124 0.000 2.727 21 H HA 0.431 4.988 4.556 0.003 0.000 0.330 21 H C -0.767 174.642 175.328 0.135 0.000 0.986 21 H CA -0.781 55.324 56.048 0.096 0.000 1.251 21 H CB 0.788 30.594 29.762 0.074 0.000 1.493 21 H HN 0.319 nan 8.280 nan 0.000 0.515 22 I N 5.539 125.865 120.570 -0.406 0.000 2.496 22 I HA 0.048 4.219 4.170 0.003 0.000 0.285 22 I C 1.121 176.949 176.117 -0.482 0.000 1.080 22 I CA 0.266 61.399 61.300 -0.278 0.000 1.404 22 I CB 1.198 39.114 38.000 -0.140 0.000 1.403 22 I HN 0.819 nan 8.210 nan 0.000 0.539 23 K N 5.542 125.829 120.400 -0.188 0.000 2.190 23 K HA 0.154 4.476 4.320 0.003 0.000 0.202 23 K C 0.131 176.706 176.600 -0.042 0.000 1.045 23 K CA 0.456 56.683 56.287 -0.100 0.000 0.976 23 K CB 0.515 33.013 32.500 -0.005 0.000 0.849 23 K HN 0.629 nan 8.250 nan 0.000 0.468 24 R N -0.912 119.579 120.500 -0.015 0.000 2.663 24 R HA 0.672 5.013 4.340 0.003 0.000 0.267 24 R C -1.901 174.409 176.300 0.016 0.000 1.038 24 R CA -1.010 55.090 56.100 0.001 0.000 0.886 24 R CB 1.768 32.073 30.300 0.008 0.000 1.249 24 R HN -0.035 nan 8.270 nan 0.000 0.463 25 A N 2.051 124.877 122.820 0.010 0.000 2.667 25 A HA 0.357 4.679 4.320 0.003 0.000 0.291 25 A C -1.711 175.847 177.584 -0.043 0.000 1.123 25 A CA -0.705 51.335 52.037 0.005 0.000 0.832 25 A CB 1.014 20.036 19.000 0.037 0.000 1.396 25 A HN 0.733 nan 8.150 nan 0.000 0.401 26 N N 0.927 119.588 118.700 -0.066 0.000 2.419 26 N HA 0.523 5.264 4.740 0.003 0.000 0.277 26 N C -1.198 174.179 175.510 -0.223 0.000 1.006 26 N CA -0.136 52.840 53.050 -0.123 0.000 0.923 26 N CB 0.707 39.131 38.487 -0.103 0.000 1.140 26 N HN 0.559 nan 8.380 nan 0.000 0.488 27 Y N 3.677 123.701 120.300 -0.460 0.000 2.369 27 Y HA 0.665 5.216 4.550 0.003 0.000 0.337 27 Y C 0.487 176.116 175.900 -0.452 0.000 0.961 27 Y CA 0.185 57.929 58.100 -0.594 0.000 1.186 27 Y CB 0.434 38.297 38.460 -0.995 0.000 1.139 27 Y HN 0.688 nan 8.280 nan 0.000 0.494 28 G N 4.928 113.121 108.800 -1.011 0.000 2.520 28 G HA2 0.221 4.183 3.960 0.003 0.000 0.067 28 G HA3 0.221 4.183 3.960 0.003 0.000 0.067 28 G C -1.475 172.850 174.900 -0.958 0.000 0.977 28 G CA -0.761 43.836 45.100 -0.838 0.000 1.152 28 G HN 0.644 nan 8.290 nan 0.000 0.479 29 R N 0.152 120.266 120.500 -0.643 0.000 2.678 29 R HA 0.515 4.856 4.340 0.003 0.000 0.267 29 R C -0.757 175.455 176.300 -0.147 0.000 1.173 29 R CA -0.461 55.362 56.100 -0.460 0.000 1.061 29 R CB 0.913 31.079 30.300 -0.223 0.000 1.262 29 R HN 0.496 nan 8.270 nan 0.000 0.427 30 R N 2.276 122.787 120.500 0.018 0.000 2.596 30 R HA 0.269 4.610 4.340 0.003 0.000 0.369 30 R C -0.622 175.733 176.300 0.093 0.000 1.042 30 R CA -0.097 56.028 56.100 0.042 0.000 1.120 30 R CB 1.315 31.631 30.300 0.026 0.000 1.353 30 R HN 0.524 nan 8.270 nan 0.000 0.564 31 Q N -1.413 118.473 119.800 0.144 0.000 2.438 31 Q HA 0.078 4.420 4.340 0.003 0.000 0.272 31 Q C -0.598 175.486 176.000 0.140 0.000 0.994 31 Q CA -0.490 55.387 55.803 0.123 0.000 0.887 31 Q CB 1.816 30.607 28.738 0.087 0.000 1.432 31 Q HN 0.170 nan 8.270 nan 0.000 0.392 32 H N 1.719 120.816 119.070 0.046 0.000 2.387 32 H HA -0.126 4.431 4.556 0.003 0.000 0.299 32 H C 0.703 176.049 175.328 0.031 0.000 1.090 32 H CA 2.524 58.597 56.048 0.042 0.000 1.332 32 H CB 0.630 30.407 29.762 0.025 0.000 1.386 32 H HN 0.616 nan 8.280 nan 0.000 0.516 33 D N 0.134 120.585 120.400 0.085 0.000 2.123 33 D HA -0.043 4.598 4.640 0.003 0.000 0.200 33 D C 0.357 176.600 176.300 -0.095 0.000 0.976 33 D CA 0.677 54.687 54.000 0.017 0.000 0.831 33 D CB -0.205 40.629 40.800 0.057 0.000 0.974 33 D HN 0.135 nan 8.370 nan 0.000 0.469 34 V N 1.258 121.069 119.914 -0.171 0.000 2.599 34 V HA -0.076 4.046 4.120 0.003 0.000 0.300 34 V C 1.137 177.045 176.094 -0.309 0.000 1.034 34 V CA -0.294 61.790 62.300 -0.361 0.000 1.115 34 V CB 0.483 31.844 31.823 -0.770 0.000 0.934 34 V HN 0.446 nan 8.190 nan 0.000 0.485 35 c N 3.717 122.197 118.600 -0.201 0.000 4.274 35 c HA -0.175 4.397 4.570 0.003 0.000 0.297 35 c C 2.037 176.197 174.090 0.117 0.000 1.446 35 c CA 1.007 57.341 56.329 0.009 0.000 2.016 35 c CB -2.657 39.901 42.510 0.080 0.000 1.273 35 c HN 1.179 nan 8.230 nan 0.000 0.782 36 S N -1.489 114.207 115.700 -0.008 0.000 2.524 36 S HA 0.175 4.646 4.470 0.003 0.000 0.216 36 S C 0.427 174.993 174.600 -0.057 0.000 0.987 36 S CA 0.087 58.256 58.200 -0.052 0.000 0.909 36 S CB 0.029 63.118 63.200 -0.185 0.000 0.781 36 S HN 0.693 nan 8.310 nan 0.000 0.521 37 I N 3.534 124.081 120.570 -0.038 0.000 2.845 37 I HA 0.360 4.532 4.170 0.003 0.000 0.290 37 I C 1.318 177.390 176.117 -0.076 0.000 1.202 37 I CA 1.124 62.399 61.300 -0.042 0.000 1.406 37 I CB -0.551 37.434 38.000 -0.025 0.000 1.383 37 I HN 0.539 nan 8.210 nan 0.000 0.549 38 G N 5.724 114.483 108.800 -0.069 0.000 2.159 38 G HA2 -0.230 3.732 3.960 0.003 0.000 0.256 38 G HA3 -0.230 3.732 3.960 0.003 0.000 0.256 38 G C 0.198 175.030 174.900 -0.113 0.000 0.977 38 G CA 0.017 45.067 45.100 -0.084 0.000 0.652 38 G HN 0.638 nan 8.290 nan 0.000 0.531 39 R N 0.273 120.700 120.500 -0.121 0.000 2.474 39 R HA 0.580 4.922 4.340 0.003 0.000 0.295 39 R C -2.534 173.732 176.300 -0.058 0.000 0.980 39 R CA -2.773 53.251 56.100 -0.127 0.000 0.934 39 R CB -0.257 29.953 30.300 -0.151 0.000 1.101 39 R HN 0.077 nan 8.270 nan 0.000 0.469 40 P HA -0.033 nan 4.420 nan 0.000 0.266 40 P C 0.491 177.799 177.300 0.013 0.000 1.193 40 P CA 0.004 63.099 63.100 -0.007 0.000 0.770 40 P CB 0.589 32.286 31.700 -0.004 0.000 0.836 41 D N 1.914 122.337 120.400 0.039 0.000 2.182 41 D HA -0.174 4.468 4.640 0.003 0.000 0.201 41 D C 1.295 177.639 176.300 0.072 0.000 0.986 41 D CA 1.219 55.269 54.000 0.083 0.000 0.847 41 D CB -0.288 40.570 40.800 0.097 0.000 0.942 41 D HN 0.385 nan 8.370 nan 0.000 0.467 42 N N 0.217 118.944 118.700 0.046 0.000 2.550 42 N HA -0.132 4.610 4.740 0.003 0.000 0.186 42 N C 0.921 176.455 175.510 0.040 0.000 1.110 42 N CA 0.507 53.582 53.050 0.041 0.000 0.912 42 N CB -0.516 37.989 38.487 0.030 0.000 0.968 42 N HN 0.294 nan 8.380 nan 0.000 0.448 43 Q N -0.210 119.613 119.800 0.039 0.000 2.222 43 Q HA 0.332 4.674 4.340 0.003 0.000 0.206 43 Q C 0.479 176.513 176.000 0.057 0.000 0.877 43 Q CA 0.039 55.873 55.803 0.052 0.000 0.958 43 Q CB 0.391 29.162 28.738 0.056 0.000 1.075 43 Q HN 0.384 nan 8.270 nan 0.000 0.483 44 L N -1.420 119.829 121.223 0.043 0.000 3.360 44 L HA 0.102 4.443 4.340 0.003 0.000 0.303 44 L C 1.564 178.486 176.870 0.087 0.000 1.218 44 L CA 0.210 55.062 54.840 0.021 0.000 1.059 44 L CB 0.662 42.647 42.059 -0.123 0.000 1.468 44 L HN 0.139 nan 8.230 nan 0.000 0.614 45 T N -4.656 109.951 114.554 0.088 0.000 3.067 45 T HA -0.043 4.308 4.350 0.003 0.000 0.261 45 T C 0.807 175.542 174.700 0.057 0.000 1.110 45 T CA 0.210 62.366 62.100 0.092 0.000 1.113 45 T CB -0.079 68.830 68.868 0.068 0.000 0.917 45 T HN 0.011 nan 8.240 nan 0.000 0.499 46 D N 3.275 123.695 120.400 0.033 0.000 2.483 46 D HA 0.125 4.766 4.640 0.003 0.000 0.220 46 D C 1.157 177.457 176.300 0.001 0.000 1.173 46 D CA -0.047 53.958 54.000 0.008 0.000 0.964 46 D CB 0.534 41.326 40.800 -0.013 0.000 1.046 46 D HN 0.421 nan 8.370 nan 0.000 0.517 47 T N -0.280 114.285 114.554 0.020 0.000 3.219 47 T HA 0.104 4.455 4.350 0.003 0.000 0.249 47 T C 0.673 175.373 174.700 -0.001 0.000 1.099 47 T CA -0.269 61.845 62.100 0.024 0.000 0.988 47 T CB -0.024 68.874 68.868 0.049 0.000 0.999 47 T HN 0.123 nan 8.240 nan 0.000 0.550 48 N N 0.403 119.093 118.700 -0.017 0.000 2.238 48 N HA 0.144 4.886 4.740 0.003 0.000 0.235 48 N C -0.348 175.133 175.510 -0.048 0.000 1.209 48 N CA -0.280 52.755 53.050 -0.025 0.000 0.879 48 N CB 0.593 39.072 38.487 -0.014 0.000 1.136 48 N HN 0.401 nan 8.380 nan 0.000 0.517 49 c N 2.267 120.821 118.600 -0.076 0.000 2.428 49 c HA 0.411 4.983 4.570 0.003 0.000 0.362 49 c C 0.080 174.084 174.090 -0.144 0.000 1.114 49 c CA -0.518 55.745 56.329 -0.111 0.000 1.473 49 c CB -2.192 40.227 42.510 -0.150 0.000 2.003 49 c HN 0.170 nan 8.230 nan 0.000 0.526 50 L N 5.233 126.398 121.223 -0.097 0.000 2.346 50 L HA 0.621 4.963 4.340 0.003 0.000 0.274 50 L C 0.037 176.869 176.870 -0.063 0.000 1.007 50 L CA 0.444 55.230 54.840 -0.090 0.000 0.818 50 L CB 2.027 44.053 42.059 -0.056 0.000 1.284 50 L HN 0.538 nan 8.230 nan 0.000 0.424 51 S N 2.746 118.412 115.700 -0.058 0.000 2.667 51 S HA 0.301 4.773 4.470 0.003 0.000 0.304 51 S C 0.512 175.114 174.600 0.002 0.000 1.135 51 S CA -0.630 57.564 58.200 -0.010 0.000 1.125 51 S CB 0.572 63.788 63.200 0.027 0.000 0.996 51 S HN 0.698 nan 8.310 nan 0.000 0.474 52 Q N 2.174 121.977 119.800 0.006 0.000 2.226 52 Q HA -0.079 4.263 4.340 0.003 0.000 0.204 52 Q C 1.979 177.994 176.000 0.025 0.000 0.975 52 Q CA 1.634 57.443 55.803 0.010 0.000 0.866 52 Q CB -0.624 28.119 28.738 0.007 0.000 0.915 52 Q HN 0.862 nan 8.270 nan 0.000 0.440 53 S N 0.000 115.724 115.700 0.039 0.000 2.515 53 S HA -0.002 4.470 4.470 0.003 0.000 0.231 53 S C 2.019 176.676 174.600 0.096 0.000 0.987 53 S CA 0.678 58.910 58.200 0.052 0.000 0.936 53 S CB -0.068 63.159 63.200 0.045 0.000 0.766 53 S HN 0.166 nan 8.310 nan 0.000 0.528 54 S N 2.061 117.835 115.700 0.123 0.000 2.370 54 S HA -0.118 4.353 4.470 0.003 0.000 0.226 54 S C 2.034 176.733 174.600 0.166 0.000 1.033 54 S CA 1.737 60.059 58.200 0.204 0.000 1.011 54 S CB -0.902 62.315 63.200 0.028 0.000 0.852 54 S HN 0.663 nan 8.310 nan 0.000 0.457 55 T N 2.437 117.037 114.554 0.078 0.000 2.674 55 T HA -0.109 4.242 4.350 0.003 0.000 0.265 55 T C 2.366 177.093 174.700 0.044 0.000 1.039 55 T CA 1.706 63.836 62.100 0.050 0.000 1.150 55 T CB -0.497 68.384 68.868 0.022 0.000 0.864 55 T HN 0.672 nan 8.240 nan 0.000 0.427 56 S N 1.515 117.237 115.700 0.037 0.000 2.399 56 S HA -0.064 4.407 4.470 0.003 0.000 0.231 56 S C 1.867 176.474 174.600 0.010 0.000 1.022 56 S CA 0.844 59.056 58.200 0.019 0.000 0.983 56 S CB -0.338 62.869 63.200 0.012 0.000 0.803 56 S HN 0.500 nan 8.310 nan 0.000 0.480 57 K N 0.314 120.731 120.400 0.027 0.000 2.155 57 K HA 0.157 4.478 4.320 0.003 0.000 0.203 57 K C 2.148 178.734 176.600 -0.024 0.000 1.052 57 K CA 1.072 57.342 56.287 -0.028 0.000 0.948 57 K CB -0.211 32.241 32.500 -0.079 0.000 0.728 57 K HN 0.333 nan 8.250 nan 0.000 0.448 58 M N 0.257 119.895 119.600 0.062 0.000 2.288 58 M HA 0.011 4.493 4.480 0.003 0.000 0.266 58 M C 2.384 178.681 176.300 -0.005 0.000 1.072 58 M CA 0.938 56.266 55.300 0.047 0.000 1.132 58 M CB -0.695 31.964 32.600 0.098 0.000 1.386 58 M HN 0.130 nan 8.290 nan 0.000 0.432 59 A N 0.666 123.484 122.820 -0.004 0.000 1.865 59 A HA -0.191 4.131 4.320 0.003 0.000 0.217 59 A C 2.062 179.640 177.584 -0.011 0.000 1.191 59 A CA 1.845 53.875 52.037 -0.011 0.000 0.623 59 A CB -0.714 18.285 19.000 -0.001 0.000 0.826 59 A HN 0.550 nan 8.150 nan 0.000 0.444 60 E N -0.757 119.431 120.200 -0.019 0.000 2.047 60 E HA -0.172 4.180 4.350 0.003 0.000 0.191 60 E C 2.373 178.949 176.600 -0.039 0.000 0.987 60 E CA 1.126 57.509 56.400 -0.028 0.000 0.799 60 E CB -0.168 29.508 29.700 -0.040 0.000 0.752 60 E HN 0.519 nan 8.360 nan 0.000 0.449 61 R N -0.360 120.107 120.500 -0.055 0.000 2.092 61 R HA -0.049 4.292 4.340 0.003 0.000 0.231 61 R C 2.016 178.286 176.300 -0.051 0.000 1.119 61 R CA 1.329 57.391 56.100 -0.063 0.000 0.970 61 R CB 0.023 30.269 30.300 -0.089 0.000 0.864 61 R HN 0.251 nan 8.270 nan 0.000 0.440 62 c N -1.869 116.702 118.600 -0.048 0.000 2.735 62 c HA 0.293 4.865 4.570 0.003 0.000 0.444 62 c C 1.359 175.426 174.090 -0.038 0.000 1.331 62 c CA -0.626 55.668 56.329 -0.058 0.000 2.225 62 c CB -0.284 42.168 42.510 -0.097 0.000 2.917 62 c HN 0.499 nan 8.230 nan 0.000 0.567 63 G N 0.092 108.882 108.800 -0.017 0.000 2.224 63 G HA2 0.358 4.320 3.960 0.003 0.000 0.239 63 G HA3 0.358 4.320 3.960 0.003 0.000 0.239 63 G C 1.139 176.056 174.900 0.029 0.000 1.240 63 G CA 0.971 46.087 45.100 0.026 0.000 0.896 63 G HN 1.400 nan 8.290 nan 0.000 0.496 64 G N 1.368 110.194 108.800 0.043 0.000 2.176 64 G HA2 -0.244 3.718 3.960 0.003 0.000 0.253 64 G HA3 -0.244 3.718 3.960 0.003 0.000 0.253 64 G C 0.498 175.407 174.900 0.016 0.000 0.979 64 G CA 0.742 45.861 45.100 0.031 0.000 0.641 64 G HN 0.830 nan 8.290 nan 0.000 0.530 65 K N 0.143 120.546 120.400 0.005 0.000 2.166 65 K HA 0.604 4.926 4.320 0.003 0.000 0.245 65 K C 1.435 178.034 176.600 -0.002 0.000 0.967 65 K CA -0.009 56.275 56.287 -0.005 0.000 0.863 65 K CB 1.523 34.009 32.500 -0.023 0.000 1.107 65 K HN 0.265 nan 8.250 nan 0.000 0.436 66 S N -0.274 115.427 115.700 0.001 0.000 2.503 66 S HA 0.039 4.511 4.470 0.003 0.000 0.215 66 S C 0.388 174.988 174.600 -0.001 0.000 1.003 66 S CA 0.086 58.293 58.200 0.012 0.000 0.910 66 S CB 0.277 63.489 63.200 0.019 0.000 0.790 66 S HN 0.638 nan 8.310 nan 0.000 0.514 67 E N -0.871 119.317 120.200 -0.020 0.000 2.366 67 E HA 0.568 4.920 4.350 0.003 0.000 0.278 67 E C -2.219 174.351 176.600 -0.051 0.000 0.923 67 E CA -0.840 55.541 56.400 -0.032 0.000 0.761 67 E CB 2.386 32.080 29.700 -0.011 0.000 1.231 67 E HN 0.272 nan 8.360 nan 0.000 0.443 68 c N 4.066 122.625 118.600 -0.069 0.000 3.006 68 c HA 0.577 5.149 4.570 0.003 0.000 0.359 68 c C -1.676 172.383 174.090 -0.051 0.000 1.103 68 c CA -0.427 55.862 56.329 -0.067 0.000 1.286 68 c CB 0.528 42.978 42.510 -0.100 0.000 1.694 68 c HN 0.690 nan 8.230 nan 0.000 0.511 69 I N 5.326 125.878 120.570 -0.030 0.000 2.418 69 I HA 0.578 4.749 4.170 0.003 0.000 0.287 69 I C -0.751 175.363 176.117 -0.006 0.000 1.008 69 I CA -0.472 60.822 61.300 -0.010 0.000 1.104 69 I CB 1.819 39.818 38.000 -0.001 0.000 1.264 69 I HN 0.351 nan 8.210 nan 0.000 0.438 70 V N 7.361 127.285 119.914 0.016 0.000 2.447 70 V HA 0.341 4.463 4.120 0.003 0.000 0.292 70 V C -2.450 173.692 176.094 0.079 0.000 1.021 70 V CA -1.803 60.514 62.300 0.027 0.000 0.850 70 V CB 1.576 33.433 31.823 0.056 0.000 1.005 70 V HN 0.516 nan 8.190 nan 0.000 0.426 71 P HA 0.227 nan 4.420 nan 0.000 0.268 71 P C -0.226 177.178 177.300 0.173 0.000 1.205 71 P CA 0.019 63.179 63.100 0.099 0.000 0.771 71 P CB 0.744 32.494 31.700 0.082 0.000 0.858 72 A N 2.640 125.572 122.820 0.187 0.000 2.807 72 A HA 0.508 4.829 4.320 0.003 0.000 0.307 72 A C 0.199 177.890 177.584 0.179 0.000 1.532 72 A CA 0.097 52.265 52.037 0.218 0.000 1.215 72 A CB -0.932 18.215 19.000 0.246 0.000 1.127 72 A HN 0.523 nan 8.150 nan 0.000 0.543 73 S N 0.824 116.530 115.700 0.011 0.000 2.618 73 S HA 0.421 4.893 4.470 0.003 0.000 0.277 73 S C 0.384 174.949 174.600 -0.058 0.000 1.138 73 S CA -0.917 57.316 58.200 0.055 0.000 0.844 73 S CB 1.002 64.276 63.200 0.123 0.000 1.127 73 S HN 0.351 nan 8.310 nan 0.000 0.474 74 N N 0.455 119.226 118.700 0.117 0.000 2.244 74 N HA -0.018 4.724 4.740 0.003 0.000 0.183 74 N C 1.113 176.670 175.510 0.079 0.000 1.016 74 N CA 0.989 54.114 53.050 0.126 0.000 0.866 74 N CB -0.610 37.980 38.487 0.171 0.000 0.980 74 N HN 0.673 nan 8.380 nan 0.000 0.430 75 F N 1.328 121.252 119.950 -0.044 0.000 2.333 75 F HA -0.085 4.443 4.527 0.003 0.000 0.300 75 F C 1.775 177.488 175.800 -0.146 0.000 1.083 75 F CA 0.745 58.703 58.000 -0.070 0.000 1.395 75 F CB 0.190 39.158 39.000 -0.053 0.000 1.056 75 F HN -0.220 nan 8.300 nan 0.000 0.529 76 V N -1.245 118.491 119.914 -0.297 0.000 2.788 76 V HA -0.068 4.053 4.120 0.003 0.000 0.241 76 V C 1.423 177.084 176.094 -0.722 0.000 1.083 76 V CA 1.294 63.233 62.300 -0.603 0.000 1.103 76 V CB -0.374 31.062 31.823 -0.645 0.000 0.800 76 V HN 0.210 nan 8.190 nan 0.000 0.476 77 F N 0.236 119.977 119.950 -0.348 0.000 2.717 77 F HA 0.616 5.145 4.527 0.002 0.000 0.297 77 F C 1.350 177.064 175.800 -0.143 0.000 1.113 77 F CA 0.557 58.387 58.000 -0.283 0.000 1.319 77 F CB 0.252 38.979 39.000 -0.454 0.000 1.097 77 F HN 0.263 nan 8.300 nan 0.000 0.595 78 G N 0.752 109.571 108.800 0.033 0.000 2.710 78 G HA2 -0.180 3.782 3.960 0.003 0.000 0.668 78 G HA3 -0.180 3.782 3.960 0.003 0.000 0.668 78 G C -1.392 173.620 174.900 0.186 0.000 1.320 78 G CA -0.650 44.495 45.100 0.075 0.000 0.860 78 G HN 0.118 nan 8.290 nan 0.000 0.538 79 D N 1.024 121.514 120.400 0.151 0.000 2.485 79 D HA 0.484 5.125 4.640 0.003 0.000 0.229 79 D C -0.214 176.145 176.300 0.099 0.000 1.101 79 D CA -1.792 52.306 54.000 0.163 0.000 0.906 79 D CB 1.020 41.888 40.800 0.114 0.000 1.019 79 D HN 0.145 nan 8.370 nan 0.000 0.516 80 P HA -0.019 nan 4.420 nan 0.000 0.228 80 P C 0.159 177.450 177.300 -0.015 0.000 1.151 80 P CA 0.262 63.378 63.100 0.027 0.000 0.770 80 P CB -0.253 31.446 31.700 -0.002 0.000 0.786 81 c N -3.158 115.428 118.600 -0.023 0.000 3.226 81 c HA 0.379 4.951 4.570 0.003 0.000 0.365 81 c C -0.313 173.768 174.090 -0.015 0.000 1.027 81 c CA -1.357 54.954 56.329 -0.030 0.000 1.319 81 c CB -0.649 41.823 42.510 -0.063 0.000 1.718 81 c HN -0.140 nan 8.230 nan 0.000 0.554 82 V N 3.727 123.646 119.914 0.009 0.000 2.557 82 V HA 0.470 4.592 4.120 0.003 0.000 0.301 82 V C 1.621 177.727 176.094 0.020 0.000 1.026 82 V CA 2.673 64.987 62.300 0.022 0.000 1.137 82 V CB 0.461 32.301 31.823 0.028 0.000 0.917 82 V HN 1.900 nan 8.190 nan 0.000 0.484 83 G N 3.984 112.802 108.800 0.030 0.000 2.213 83 G HA2 -0.205 3.756 3.960 0.003 0.000 0.226 83 G HA3 -0.205 3.756 3.960 0.003 0.000 0.226 83 G C 0.309 175.232 174.900 0.039 0.000 0.992 83 G CA 0.022 45.143 45.100 0.035 0.000 0.632 83 G HN 0.719 nan 8.290 nan 0.000 0.511 84 T N 1.017 115.582 114.554 0.018 0.000 2.767 84 T HA 0.473 4.825 4.350 0.003 0.000 0.288 84 T C -0.317 174.396 174.700 0.022 0.000 0.963 84 T CA -0.293 61.813 62.100 0.010 0.000 1.019 84 T CB 1.377 70.218 68.868 -0.046 0.000 0.923 84 T HN 0.343 nan 8.240 nan 0.000 0.468 85 Y N 3.937 124.210 120.300 -0.045 0.000 2.465 85 Y HA 0.253 4.805 4.550 0.003 0.000 0.331 85 Y C 0.605 176.458 175.900 -0.079 0.000 1.102 85 Y CA 0.160 58.239 58.100 -0.036 0.000 1.358 85 Y CB 0.312 38.767 38.460 -0.009 0.000 1.213 85 Y HN 0.550 nan 8.280 nan 0.000 0.525 86 K N 5.030 124.975 120.400 -0.760 0.000 2.393 86 K HA 0.503 4.824 4.320 0.003 0.000 0.241 86 K C -1.694 174.480 176.600 -0.710 0.000 1.055 86 K CA -0.812 54.999 56.287 -0.792 0.000 0.951 86 K CB 1.449 33.314 32.500 -1.057 0.000 1.285 86 K HN 0.653 nan 8.250 nan 0.000 0.500 87 Y N -1.890 118.064 120.300 -0.577 0.000 2.624 87 Y HA 0.531 5.083 4.550 0.003 0.000 0.334 87 Y C -1.696 174.079 175.900 -0.208 0.000 1.155 87 Y CA -1.532 56.382 58.100 -0.311 0.000 1.046 87 Y CB 0.618 38.958 38.460 -0.200 0.000 1.316 87 Y HN 0.264 nan 8.280 nan 0.000 0.457 88 L N 3.230 124.536 121.223 0.137 0.000 2.264 88 L HA 0.522 4.863 4.340 0.003 0.000 0.289 88 L C -1.021 175.934 176.870 0.142 0.000 1.044 88 L CA -0.099 54.782 54.840 0.067 0.000 0.807 88 L CB 0.852 42.943 42.059 0.054 0.000 1.192 88 L HN 0.779 nan 8.230 nan 0.000 0.425 89 D N 3.373 123.837 120.400 0.108 0.000 2.461 89 D HA 0.277 4.918 4.640 0.003 0.000 0.240 89 D C -1.009 175.332 176.300 0.068 0.000 1.094 89 D CA -0.061 54.019 54.000 0.134 0.000 0.868 89 D CB 1.125 42.049 40.800 0.207 0.000 1.062 89 D HN 0.577 nan 8.370 nan 0.000 0.530 90 T N 2.330 116.937 114.554 0.088 0.000 2.807 90 T HA 0.472 4.824 4.350 0.003 0.000 0.279 90 T C -0.777 174.008 174.700 0.142 0.000 0.993 90 T CA -0.766 61.394 62.100 0.100 0.000 0.970 90 T CB 1.204 70.138 68.868 0.110 0.000 0.950 90 T HN 0.255 nan 8.240 nan 0.000 0.441 91 K N 3.820 124.289 120.400 0.115 0.000 2.292 91 K HA 0.597 4.918 4.320 0.003 0.000 0.257 91 K C -1.484 175.203 176.600 0.145 0.000 0.940 91 K CA -0.838 55.503 56.287 0.089 0.000 0.811 91 K CB 1.025 33.538 32.500 0.022 0.000 1.120 91 K HN 0.741 nan 8.250 nan 0.000 0.428 92 Y N -0.542 119.753 120.300 -0.009 0.000 2.588 92 Y HA 0.605 5.156 4.550 0.002 0.000 0.343 92 Y C -1.075 174.839 175.900 0.023 0.000 1.065 92 Y CA -1.122 56.969 58.100 -0.014 0.000 1.038 92 Y CB 1.282 39.735 38.460 -0.013 0.000 1.297 92 Y HN 0.461 nan 8.280 nan 0.000 0.467 93 S N 0.032 115.830 115.700 0.163 0.000 2.566 93 S HA 0.714 5.186 4.470 0.003 0.000 0.298 93 S C -1.301 173.428 174.600 0.215 0.000 1.083 93 S CA -0.777 57.485 58.200 0.102 0.000 0.978 93 S CB 1.284 64.555 63.200 0.119 0.000 1.073 93 S HN 0.870 nan 8.310 nan 0.000 0.491 94 c N 2.984 121.665 118.600 0.136 0.000 2.239 94 c HA 0.710 5.282 4.570 0.003 0.000 0.325 94 c C 0.524 174.669 174.090 0.092 0.000 1.231 94 c CA -0.740 55.676 56.329 0.145 0.000 1.652 94 c CB -0.512 42.071 42.510 0.122 0.000 2.284 94 c HN 0.779 nan 8.230 nan 0.000 0.499 95 V N 2.876 122.844 119.914 0.090 0.000 2.547 95 V HA 0.549 4.671 4.120 0.003 0.000 0.299 95 V C -0.469 175.647 176.094 0.036 0.000 1.040 95 V CA -0.520 61.808 62.300 0.047 0.000 0.913 95 V CB 1.307 33.142 31.823 0.021 0.000 0.992 95 V HN 0.849 nan 8.190 nan 0.000 0.449 96 Q N 2.165 121.978 119.800 0.020 0.000 2.261 96 Q HA 0.233 4.574 4.340 0.003 0.000 0.252 96 Q C 0.897 176.904 176.000 0.012 0.000 0.915 96 Q CA -0.271 55.543 55.803 0.018 0.000 0.915 96 Q CB 1.937 30.683 28.738 0.012 0.000 1.204 96 Q HN 0.927 nan 8.270 nan 0.000 0.421 97 Q N 1.436 121.246 119.800 0.016 0.000 2.118 97 Q HA -0.248 4.094 4.340 0.003 0.000 0.211 97 Q C -0.159 175.846 176.000 0.008 0.000 0.998 97 Q CA 1.524 57.335 55.803 0.013 0.000 0.872 97 Q CB 0.432 29.180 28.738 0.018 0.000 0.925 97 Q HN 0.466 nan 8.270 nan 0.000 0.414 98 Q N 0.397 120.203 119.800 0.009 0.000 2.377 98 Q HA 0.272 4.614 4.340 0.003 0.000 0.271 98 Q C -1.445 174.552 176.000 -0.005 0.000 1.077 98 Q CA -0.293 55.514 55.803 0.005 0.000 0.820 98 Q CB 1.960 30.709 28.738 0.017 0.000 1.347 98 Q HN 0.274 nan 8.270 nan 0.000 0.444 99 E N 0.497 120.686 120.200 -0.017 0.000 2.383 99 E HA 0.178 4.530 4.350 0.003 0.000 0.264 99 E C -0.683 175.881 176.600 -0.060 0.000 1.050 99 E CA 0.063 56.443 56.400 -0.035 0.000 0.896 99 E CB 0.790 30.467 29.700 -0.039 0.000 0.982 99 E HN 0.343 nan 8.360 nan 0.000 0.424 100 T N 4.028 118.538 114.554 -0.074 0.000 2.856 100 T HA 0.383 4.735 4.350 0.003 0.000 0.292 100 T C 0.019 174.598 174.700 -0.201 0.000 0.980 100 T CA -0.321 61.706 62.100 -0.122 0.000 1.091 100 T CB 0.334 69.155 68.868 -0.078 0.000 0.936 100 T HN 0.307 nan 8.240 nan 0.000 0.503 101 I N 2.445 122.778 120.570 -0.394 0.000 2.389 101 I HA 0.334 4.506 4.170 0.003 0.000 0.288 101 I C 0.185 176.017 176.117 -0.475 0.000 0.999 101 I CA -0.548 60.455 61.300 -0.495 0.000 1.129 101 I CB 1.581 39.103 38.000 -0.796 0.000 1.288 101 I HN 0.516 nan 8.210 nan 0.000 0.444 102 S N 3.522 119.093 115.700 -0.215 0.000 2.593 102 S HA 0.685 5.157 4.470 0.003 0.000 0.297 102 S C -0.438 174.149 174.600 -0.021 0.000 1.112 102 S CA -0.616 57.531 58.200 -0.090 0.000 1.043 102 S CB 1.928 65.100 63.200 -0.047 0.000 1.054 102 S HN 0.600 nan 8.310 nan 0.000 0.516 103 S N 1.603 117.332 115.700 0.049 0.000 2.546 103 S HA 0.516 4.988 4.470 0.003 0.000 0.272 103 S C -1.333 173.312 174.600 0.075 0.000 1.140 103 S CA -0.633 57.610 58.200 0.073 0.000 0.920 103 S CB 0.845 64.126 63.200 0.135 0.000 1.083 103 S HN 0.513 nan 8.310 nan 0.000 0.476 104 I N 3.537 124.135 120.570 0.047 0.000 2.362 104 I HA 0.473 4.645 4.170 0.003 0.000 0.289 104 I C -1.105 175.044 176.117 0.053 0.000 0.994 104 I CA -0.484 60.839 61.300 0.038 0.000 1.158 104 I CB 1.070 39.029 38.000 -0.069 0.000 1.315 104 I HN 0.484 nan 8.210 nan 0.000 0.451 105 I N 6.061 126.693 120.570 0.104 0.000 2.447 105 I HA 0.333 4.504 4.170 0.003 0.000 0.287 105 I C 0.158 176.356 176.117 0.136 0.000 1.023 105 I CA -0.116 61.249 61.300 0.109 0.000 1.083 105 I CB 1.527 39.599 38.000 0.120 0.000 1.245 105 I HN 0.473 nan 8.210 nan 0.000 0.434 106 c N 3.554 122.224 118.600 0.117 0.000 2.656 106 c HA 0.191 4.763 4.570 0.003 0.000 0.391 106 c C 1.010 175.151 174.090 0.085 0.000 1.300 106 c CA -0.641 55.753 56.329 0.109 0.000 2.302 106 c CB -0.004 42.620 42.510 0.190 0.000 2.655 106 c HN 0.769 nan 8.230 nan 0.000 0.656 107 E N 0.244 120.384 120.200 -0.100 0.000 2.417 107 E HA 0.342 4.694 4.350 0.003 0.000 0.261 107 E C 1.168 177.854 176.600 0.143 0.000 1.000 107 E CA 1.012 57.414 56.400 0.004 0.000 0.919 107 E CB -0.042 29.533 29.700 -0.208 0.000 0.955 107 E HN 1.017 nan 8.360 nan 0.000 0.455 108 G N 3.181 112.075 108.800 0.156 0.000 2.259 108 G HA2 -0.230 3.731 3.960 0.003 0.000 0.217 108 G HA3 -0.230 3.731 3.960 0.003 0.000 0.217 108 G C 0.296 175.265 174.900 0.116 0.000 1.001 108 G CA 0.112 45.298 45.100 0.143 0.000 0.627 108 G HN 0.585 nan 8.290 nan 0.000 0.501 109 S N 0.752 116.526 115.700 0.124 0.000 2.681 109 S HA 0.608 5.080 4.470 0.003 0.000 0.270 109 S C -0.675 173.980 174.600 0.091 0.000 1.209 109 S CA -0.294 57.966 58.200 0.101 0.000 0.988 109 S CB 1.222 64.484 63.200 0.103 0.000 1.006 109 S HN 0.333 nan 8.310 nan 0.000 0.558 110 D N 1.143 121.587 120.400 0.073 0.000 2.278 110 D HA 0.413 5.054 4.640 0.003 0.000 0.245 110 D C -0.265 176.076 176.300 0.069 0.000 1.052 110 D CA -0.245 53.792 54.000 0.062 0.000 0.834 110 D CB 1.328 42.151 40.800 0.038 0.000 1.194 110 D HN 0.427 nan 8.370 nan 0.000 0.481 111 S N 1.801 117.550 115.700 0.080 0.000 2.603 111 S HA 0.336 4.808 4.470 0.003 0.000 0.268 111 S C 0.006 174.636 174.600 0.050 0.000 1.317 111 S CA -0.767 57.481 58.200 0.081 0.000 1.012 111 S CB 1.410 64.673 63.200 0.106 0.000 0.926 111 S HN 0.487 nan 8.310 nan 0.000 0.539 112 Q N 1.428 121.257 119.800 0.048 0.000 3.605 112 Q HA 0.319 4.661 4.340 0.003 0.000 0.222 112 Q C -1.891 174.128 176.000 0.030 0.000 0.915 112 Q CA -0.509 55.310 55.803 0.027 0.000 0.731 112 Q CB 0.309 29.067 28.738 0.032 0.000 1.423 112 Q HN 0.669 nan 8.270 nan 0.000 0.446 113 L N 2.616 123.820 121.223 -0.032 0.000 2.410 113 L HA 0.377 4.719 4.340 0.003 0.000 0.273 113 L C -0.329 176.489 176.870 -0.086 0.000 1.152 113 L CA 0.721 55.486 54.840 -0.126 0.000 0.855 113 L CB 0.598 42.342 42.059 -0.525 0.000 1.129 113 L HN 0.529 nan 8.230 nan 0.000 0.463 114 L N 2.304 123.570 121.223 0.072 0.000 2.371 114 L HA 0.616 4.958 4.340 0.003 0.000 0.262 114 L C -1.158 175.808 176.870 0.161 0.000 1.006 114 L CA -0.465 54.425 54.840 0.082 0.000 0.818 114 L CB 2.465 44.574 42.059 0.083 0.000 1.354 114 L HN 0.542 nan 8.230 nan 0.000 0.415 115 c N 0.759 119.415 118.600 0.092 0.000 2.547 115 c HA 0.176 4.748 4.570 0.003 0.000 0.327 115 c C 0.818 174.942 174.090 0.057 0.000 1.076 115 c CA -1.076 55.312 56.329 0.098 0.000 1.390 115 c CB 0.447 43.008 42.510 0.085 0.000 1.918 115 c HN 0.979 nan 8.230 nan 0.000 0.438 116 D N 2.075 122.507 120.400 0.053 0.000 2.149 116 D HA -0.142 4.500 4.640 0.003 0.000 0.198 116 D C 0.759 177.076 176.300 0.029 0.000 0.990 116 D CA 1.243 55.264 54.000 0.035 0.000 0.839 116 D CB 0.133 40.951 40.800 0.030 0.000 0.948 116 D HN 0.751 nan 8.370 nan 0.000 0.460 117 R N -1.559 118.961 120.500 0.032 0.000 2.854 117 R HA 0.634 4.975 4.340 0.003 0.000 0.271 117 R C 0.722 177.042 176.300 0.033 0.000 0.996 117 R CA -0.597 55.519 56.100 0.027 0.000 0.961 117 R CB 1.321 31.634 30.300 0.022 0.000 1.182 117 R HN 0.090 nan 8.270 nan 0.000 0.479 118 G N 0.637 109.453 108.800 0.026 0.000 2.601 118 G HA2 -0.268 3.694 3.960 0.003 0.000 0.252 118 G HA3 -0.268 3.694 3.960 0.003 0.000 0.252 118 G C -0.914 174.002 174.900 0.028 0.000 1.294 118 G CA 0.294 45.411 45.100 0.028 0.000 0.912 118 G HN 1.092 nan 8.290 nan 0.000 0.574 119 E N -1.402 118.816 120.200 0.031 0.000 2.393 119 E HA 0.680 5.032 4.350 0.003 0.000 0.273 119 E C -0.510 176.110 176.600 0.034 0.000 0.918 119 E CA -1.286 55.127 56.400 0.022 0.000 0.773 119 E CB 1.788 31.494 29.700 0.011 0.000 1.275 119 E HN 0.641 nan 8.360 nan 0.000 0.451 120 I N 1.225 121.799 120.570 0.007 0.000 2.529 120 I HA 0.254 4.426 4.170 0.003 0.000 0.284 120 I C 0.384 176.511 176.117 0.017 0.000 1.082 120 I CA -0.152 61.147 61.300 -0.002 0.000 1.406 120 I CB 0.618 38.532 38.000 -0.144 0.000 1.405 120 I HN 0.423 nan 8.210 nan 0.000 0.548 121 R N 6.497 127.037 120.500 0.067 0.000 2.514 121 R HA 0.428 4.769 4.340 0.003 0.000 0.296 121 R C -1.128 175.235 176.300 0.105 0.000 1.012 121 R CA -0.765 55.373 56.100 0.062 0.000 0.897 121 R CB 1.100 31.435 30.300 0.058 0.000 1.184 121 R HN 0.457 nan 8.270 nan 0.000 0.440 122 I N 4.460 125.075 120.570 0.076 0.000 2.556 122 I HA 0.001 4.173 4.170 0.003 0.000 0.284 122 I C 1.113 177.286 176.117 0.094 0.000 1.114 122 I CA 0.249 61.612 61.300 0.104 0.000 1.418 122 I CB 1.364 39.403 38.000 0.066 0.000 1.394 122 I HN 0.730 nan 8.210 nan 0.000 0.552 123 Q N 6.020 125.885 119.800 0.108 0.000 2.123 123 Q HA 0.161 4.502 4.340 0.003 0.000 0.193 123 Q C 0.543 176.576 176.000 0.056 0.000 0.981 123 Q CA 0.951 56.797 55.803 0.071 0.000 0.833 123 Q CB 0.326 29.101 28.738 0.062 0.000 0.914 123 Q HN 0.704 nan 8.270 nan 0.000 0.484 124 R N -1.037 119.497 120.500 0.057 0.000 2.808 124 R HA 0.843 5.185 4.340 0.003 0.000 0.272 124 R C -1.446 174.881 176.300 0.045 0.000 0.995 124 R CA -0.784 55.341 56.100 0.041 0.000 0.917 124 R CB 1.906 32.223 30.300 0.028 0.000 1.217 124 R HN 0.067 nan 8.270 nan 0.000 0.471 125 A N 1.238 124.073 122.820 0.024 0.000 2.577 125 A HA 0.538 4.860 4.320 0.003 0.000 0.297 125 A C -1.868 175.694 177.584 -0.037 0.000 1.060 125 A CA -0.783 51.257 52.037 0.005 0.000 0.697 125 A CB 2.157 21.168 19.000 0.017 0.000 1.281 125 A HN 0.837 nan 8.150 nan 0.000 0.402 126 N N -0.139 118.514 118.700 -0.077 0.000 2.287 126 N HA 0.561 5.303 4.740 0.003 0.000 0.289 126 N C -1.879 173.507 175.510 -0.207 0.000 1.066 126 N CA -0.272 52.704 53.050 -0.124 0.000 0.841 126 N CB 1.491 39.910 38.487 -0.113 0.000 1.599 126 N HN 0.714 nan 8.380 nan 0.000 0.476 127 Y N 3.125 123.185 120.300 -0.400 0.000 2.328 127 Y HA 0.742 5.292 4.550 0.001 0.000 0.337 127 Y C 0.466 176.138 175.900 -0.380 0.000 0.966 127 Y CA 0.438 58.239 58.100 -0.500 0.000 1.136 127 Y CB 0.675 38.700 38.460 -0.725 0.000 1.170 127 Y HN 0.749 nan 8.280 nan 0.000 0.470 128 G N 5.000 113.190 108.800 -1.017 0.000 2.458 128 G HA2 0.178 4.140 3.960 0.003 0.000 0.066 128 G HA3 0.178 4.140 3.960 0.003 0.000 0.066 128 G C -1.469 172.854 174.900 -0.961 0.000 0.986 128 G CA -0.697 43.888 45.100 -0.859 0.000 1.131 128 G HN 0.692 nan 8.290 nan 0.000 0.453 129 R N 0.097 120.188 120.500 -0.681 0.000 2.647 129 R HA 0.591 4.933 4.340 0.003 0.000 0.260 129 R C -0.369 175.812 176.300 -0.197 0.000 1.154 129 R CA -0.503 55.270 56.100 -0.545 0.000 1.029 129 R CB 1.082 31.234 30.300 -0.246 0.000 1.262 129 R HN 0.526 nan 8.270 nan 0.000 0.437 130 R N 1.712 122.202 120.500 -0.017 0.000 2.531 130 R HA 0.196 4.538 4.340 0.003 0.000 0.316 130 R C -0.548 175.819 176.300 0.111 0.000 0.955 130 R CA -0.130 55.995 56.100 0.041 0.000 1.120 130 R CB 1.219 31.533 30.300 0.023 0.000 1.361 130 R HN 0.455 nan 8.270 nan 0.000 0.534 131 Q N -1.323 118.594 119.800 0.194 0.000 2.421 131 Q HA 0.230 4.571 4.340 0.003 0.000 0.280 131 Q C -0.155 175.949 176.000 0.173 0.000 1.085 131 Q CA -0.617 55.279 55.803 0.156 0.000 0.807 131 Q CB 1.743 30.547 28.738 0.110 0.000 1.405 131 Q HN -0.003 nan 8.270 nan 0.000 0.419 132 H N 0.893 120.002 119.070 0.065 0.000 2.448 132 H HA 0.049 4.606 4.556 0.003 0.000 0.292 132 H C -0.252 175.105 175.328 0.048 0.000 1.035 132 H CA 1.273 57.359 56.048 0.064 0.000 1.349 132 H CB 0.812 30.602 29.762 0.047 0.000 1.425 132 H HN 0.614 nan 8.280 nan 0.000 0.539 133 D N 0.607 121.119 120.400 0.187 0.000 2.339 133 D HA 0.075 4.717 4.640 0.003 0.000 0.217 133 D C 0.150 176.441 176.300 -0.015 0.000 1.050 133 D CA 0.062 54.128 54.000 0.111 0.000 0.856 133 D CB 0.787 41.645 40.800 0.098 0.000 0.922 133 D HN 0.051 nan 8.370 nan 0.000 0.518 134 V N 0.765 120.621 119.914 -0.096 0.000 2.465 134 V HA 0.108 4.230 4.120 0.003 0.000 0.279 134 V C 0.770 176.698 176.094 -0.277 0.000 1.045 134 V CA -0.909 61.214 62.300 -0.296 0.000 0.938 134 V CB 1.296 32.743 31.823 -0.628 0.000 0.986 134 V HN 0.285 nan 8.190 nan 0.000 0.467 135 c N 4.219 122.709 118.600 -0.184 0.000 3.514 135 c HA -0.128 4.444 4.570 0.003 0.000 0.286 135 c C 1.423 175.607 174.090 0.156 0.000 1.302 135 c CA 0.845 57.196 56.329 0.035 0.000 2.239 135 c CB -2.598 39.968 42.510 0.093 0.000 1.429 135 c HN 1.127 nan 8.230 nan 0.000 0.565 136 S N -2.025 113.702 115.700 0.046 0.000 2.666 136 S HA 0.314 4.785 4.470 0.003 0.000 0.239 136 S C 0.250 174.832 174.600 -0.030 0.000 1.031 136 S CA -0.383 57.821 58.200 0.006 0.000 1.015 136 S CB 0.364 63.552 63.200 -0.020 0.000 0.981 136 S HN 0.577 nan 8.310 nan 0.000 0.547 137 I N 2.977 123.529 120.570 -0.031 0.000 2.648 137 I HA 0.318 4.490 4.170 0.003 0.000 0.284 137 I C 1.752 177.809 176.117 -0.099 0.000 1.153 137 I CA 1.297 62.570 61.300 -0.045 0.000 1.426 137 I CB -0.804 37.181 38.000 -0.025 0.000 1.381 137 I HN 0.532 nan 8.210 nan 0.000 0.571 138 G N 5.999 114.754 108.800 -0.076 0.000 2.196 138 G HA2 -0.268 3.694 3.960 0.003 0.000 0.268 138 G HA3 -0.268 3.694 3.960 0.003 0.000 0.268 138 G C 0.521 175.347 174.900 -0.124 0.000 0.975 138 G CA -0.049 44.998 45.100 -0.090 0.000 0.648 138 G HN 0.537 nan 8.290 nan 0.000 0.538 139 R N 0.650 121.060 120.500 -0.151 0.000 2.368 139 R HA 0.498 4.839 4.340 0.003 0.000 0.302 139 R C -2.329 173.931 176.300 -0.066 0.000 1.002 139 R CA -1.882 54.119 56.100 -0.165 0.000 0.929 139 R CB 0.645 30.792 30.300 -0.255 0.000 1.073 139 R HN 0.148 nan 8.270 nan 0.000 0.464 140 P HA 0.097 nan 4.420 nan 0.000 0.274 140 P C 0.509 177.808 177.300 -0.002 0.000 1.246 140 P CA -0.284 62.810 63.100 -0.011 0.000 0.795 140 P CB 0.383 32.041 31.700 -0.070 0.000 1.006 141 H N -0.264 118.822 119.070 0.026 0.000 2.353 141 H HA -0.175 4.383 4.556 0.003 0.000 0.300 141 H C 1.304 176.657 175.328 0.043 0.000 1.090 141 H CA 1.417 57.499 56.048 0.057 0.000 1.327 141 H CB -0.784 29.025 29.762 0.078 0.000 1.383 141 H HN 0.263 nan 8.280 nan 0.000 0.508 142 Q N 0.489 119.970 119.800 -0.532 0.000 2.297 142 Q HA -0.132 4.209 4.340 0.003 0.000 0.208 142 Q C 1.699 177.638 176.000 -0.101 0.000 0.981 142 Q CA 1.805 57.441 55.803 -0.278 0.000 0.876 142 Q CB -0.030 28.530 28.738 -0.296 0.000 0.921 142 Q HN 0.740 nan 8.270 nan 0.000 0.446 143 Q N -1.108 118.645 119.800 -0.079 0.000 2.319 143 Q HA 0.206 4.547 4.340 0.003 0.000 0.209 143 Q C 0.936 176.942 176.000 0.009 0.000 0.884 143 Q CA 0.171 55.966 55.803 -0.013 0.000 0.938 143 Q CB 0.681 29.419 28.738 0.000 0.000 1.098 143 Q HN 0.325 nan 8.270 nan 0.000 0.517 144 L N 0.198 121.404 121.223 -0.027 0.000 2.766 144 L HA 0.126 4.467 4.340 0.003 0.000 0.242 144 L C 1.692 178.521 176.870 -0.069 0.000 1.136 144 L CA 0.115 54.882 54.840 -0.122 0.000 0.933 144 L CB 0.258 42.117 42.059 -0.333 0.000 1.241 144 L HN 0.119 nan 8.230 nan 0.000 0.522 145 K N -0.597 119.832 120.400 0.048 0.000 2.103 145 K HA -0.086 4.235 4.320 0.003 0.000 0.204 145 K C 1.021 177.669 176.600 0.080 0.000 1.052 145 K CA 0.671 57.029 56.287 0.118 0.000 0.945 145 K CB -0.216 32.358 32.500 0.124 0.000 0.722 145 K HN 0.013 nan 8.250 nan 0.000 0.443 146 N N 2.095 120.814 118.700 0.032 0.000 2.405 146 N HA -0.014 4.728 4.740 0.003 0.000 0.260 146 N C -0.327 175.186 175.510 0.004 0.000 1.152 146 N CA 0.193 53.250 53.050 0.012 0.000 0.948 146 N CB 1.167 39.645 38.487 -0.015 0.000 1.111 146 N HN 0.351 nan 8.380 nan 0.000 0.485 147 T N -0.217 114.351 114.554 0.025 0.000 3.129 147 T HA 0.200 4.552 4.350 0.003 0.000 0.267 147 T C 0.376 175.079 174.700 0.004 0.000 1.018 147 T CA -0.480 61.638 62.100 0.030 0.000 0.903 147 T CB -0.301 68.613 68.868 0.077 0.000 1.067 147 T HN 0.358 nan 8.240 nan 0.000 0.549 148 N N 0.839 119.529 118.700 -0.016 0.000 2.642 148 N HA 0.216 4.958 4.740 0.003 0.000 0.308 148 N C -1.307 174.173 175.510 -0.050 0.000 1.914 148 N CA -0.569 52.465 53.050 -0.026 0.000 0.893 148 N CB 0.289 38.770 38.487 -0.010 0.000 1.322 148 N HN 0.405 nan 8.380 nan 0.000 0.490 149 c N 2.524 121.071 118.600 -0.088 0.000 2.200 149 c HA 0.570 5.142 4.570 0.003 0.000 0.328 149 c C -0.316 173.686 174.090 -0.146 0.000 1.148 149 c CA -0.596 55.662 56.329 -0.120 0.000 1.624 149 c CB -1.922 40.489 42.510 -0.165 0.000 2.167 149 c HN 0.414 nan 8.230 nan 0.000 0.484 150 L N 4.779 125.944 121.223 -0.096 0.000 2.330 150 L HA 0.653 4.994 4.340 0.003 0.000 0.271 150 L C 0.204 177.041 176.870 -0.054 0.000 1.013 150 L CA -0.172 54.618 54.840 -0.083 0.000 0.816 150 L CB 1.872 43.900 42.059 -0.052 0.000 1.287 150 L HN 0.547 nan 8.230 nan 0.000 0.435 151 S N 0.247 115.922 115.700 -0.042 0.000 2.746 151 S HA 0.236 4.707 4.470 0.003 0.000 0.273 151 S C 0.277 174.881 174.600 0.007 0.000 1.172 151 S CA -0.549 57.654 58.200 0.004 0.000 1.116 151 S CB 1.273 64.505 63.200 0.053 0.000 1.057 151 S HN 0.739 nan 8.310 nan 0.000 0.483 152 Q N 1.852 121.659 119.800 0.012 0.000 2.291 152 Q HA -0.080 4.261 4.340 0.003 0.000 0.206 152 Q C 1.998 178.014 176.000 0.026 0.000 0.976 152 Q CA 1.579 57.390 55.803 0.013 0.000 0.875 152 Q CB -0.033 28.712 28.738 0.012 0.000 0.927 152 Q HN 0.862 nan 8.270 nan 0.000 0.450 153 S N -0.836 114.890 115.700 0.042 0.000 2.489 153 S HA -0.062 4.410 4.470 0.003 0.000 0.228 153 S C 1.771 176.421 174.600 0.084 0.000 0.995 153 S CA 0.934 59.169 58.200 0.058 0.000 0.934 153 S CB -0.207 63.034 63.200 0.069 0.000 0.771 153 S HN 0.228 nan 8.310 nan 0.000 0.522 154 T N 2.537 117.136 114.554 0.074 0.000 2.720 154 T HA -0.118 4.233 4.350 0.003 0.000 0.268 154 T C 1.890 176.638 174.700 0.079 0.000 1.037 154 T CA 2.110 64.255 62.100 0.075 0.000 1.144 154 T CB -1.132 67.693 68.868 -0.070 0.000 0.864 154 T HN 0.587 nan 8.240 nan 0.000 0.444 155 T N 1.581 116.164 114.554 0.048 0.000 2.746 155 T HA -0.114 4.238 4.350 0.003 0.000 0.267 155 T C 2.326 177.059 174.700 0.055 0.000 1.039 155 T CA 1.423 63.552 62.100 0.048 0.000 1.142 155 T CB -0.491 68.398 68.868 0.035 0.000 0.866 155 T HN 0.425 nan 8.240 nan 0.000 0.444 156 S N 1.052 116.783 115.700 0.052 0.000 2.348 156 S HA -0.144 4.328 4.470 0.003 0.000 0.221 156 S C 2.042 176.671 174.600 0.049 0.000 1.033 156 S CA 1.266 59.491 58.200 0.043 0.000 1.010 156 S CB -0.239 62.983 63.200 0.036 0.000 0.891 156 S HN 0.471 nan 8.310 nan 0.000 0.442 157 K N 0.118 120.565 120.400 0.077 0.000 2.097 157 K HA -0.047 4.275 4.320 0.003 0.000 0.206 157 K C 2.291 178.941 176.600 0.083 0.000 1.049 157 K CA 1.319 57.652 56.287 0.077 0.000 0.933 157 K CB -0.232 32.340 32.500 0.120 0.000 0.717 157 K HN 0.382 nan 8.250 nan 0.000 0.442 158 M N 0.482 120.158 119.600 0.127 0.000 2.132 158 M HA -0.066 4.415 4.480 0.003 0.000 0.263 158 M C 2.468 178.791 176.300 0.039 0.000 1.065 158 M CA 1.374 56.736 55.300 0.103 0.000 1.122 158 M CB -1.148 31.519 32.600 0.112 0.000 1.365 158 M HN 0.151 nan 8.290 nan 0.000 0.411 159 A N 0.244 123.085 122.820 0.036 0.000 1.851 159 A HA -0.239 4.082 4.320 0.003 0.000 0.216 159 A C 2.140 179.727 177.584 0.004 0.000 1.195 159 A CA 2.194 54.241 52.037 0.018 0.000 0.622 159 A CB -1.071 17.943 19.000 0.023 0.000 0.831 159 A HN 0.598 nan 8.150 nan 0.000 0.444 160 E N -0.278 119.925 120.200 0.005 0.000 2.086 160 E HA -0.281 4.070 4.350 0.003 0.000 0.200 160 E C 2.120 178.709 176.600 -0.018 0.000 1.012 160 E CA 1.722 58.118 56.400 -0.007 0.000 0.812 160 E CB -0.134 29.560 29.700 -0.010 0.000 0.743 160 E HN 0.636 nan 8.360 nan 0.000 0.453 161 R N -1.160 119.327 120.500 -0.022 0.000 2.240 161 R HA 0.071 4.412 4.340 0.003 0.000 0.203 161 R C 1.855 178.132 176.300 -0.038 0.000 1.011 161 R CA 0.821 56.900 56.100 -0.036 0.000 1.007 161 R CB 0.276 30.545 30.300 -0.051 0.000 0.911 161 R HN 0.292 nan 8.270 nan 0.000 0.468 162 c N -0.579 118.000 118.600 -0.035 0.000 3.480 162 c HA 0.186 4.758 4.570 0.003 0.000 0.480 162 c C -0.037 174.019 174.090 -0.057 0.000 1.410 162 c CA -0.715 55.579 56.329 -0.058 0.000 2.172 162 c CB 0.204 42.662 42.510 -0.087 0.000 3.162 162 c HN 0.264 nan 8.230 nan 0.000 0.635 163 D N 1.316 121.696 120.400 -0.034 0.000 2.487 163 D HA 0.391 5.033 4.640 0.003 0.000 0.243 163 D C 1.229 177.518 176.300 -0.018 0.000 1.154 163 D CA 2.055 56.042 54.000 -0.021 0.000 0.876 163 D CB 0.224 41.022 40.800 -0.004 0.000 1.161 163 D HN 0.623 nan 8.370 nan 0.000 0.478 164 G N 2.081 110.872 108.800 -0.015 0.000 2.175 164 G HA2 -0.270 3.692 3.960 0.003 0.000 0.244 164 G HA3 -0.270 3.692 3.960 0.003 0.000 0.244 164 G C 0.345 175.236 174.900 -0.016 0.000 0.982 164 G CA -0.050 45.044 45.100 -0.010 0.000 0.641 164 G HN 0.487 nan 8.290 nan 0.000 0.527 165 K N -0.434 119.949 120.400 -0.029 0.000 2.118 165 K HA 0.602 4.923 4.320 0.003 0.000 0.254 165 K C 1.086 177.666 176.600 -0.033 0.000 0.961 165 K CA -0.933 55.335 56.287 -0.033 0.000 0.876 165 K CB 1.221 33.695 32.500 -0.045 0.000 1.077 165 K HN 0.084 nan 8.250 nan 0.000 0.440 166 R N 0.600 121.086 120.500 -0.023 0.000 2.254 166 R HA -0.001 4.341 4.340 0.003 0.000 0.195 166 R C 0.224 176.510 176.300 -0.022 0.000 0.957 166 R CA 0.454 56.546 56.100 -0.012 0.000 1.024 166 R CB 0.475 30.775 30.300 -0.001 0.000 0.952 166 R HN 0.510 nan 8.270 nan 0.000 0.484 167 Q N 0.564 120.343 119.800 -0.036 0.000 2.281 167 Q HA 0.255 4.597 4.340 0.003 0.000 0.263 167 Q C -1.811 174.157 176.000 -0.053 0.000 0.989 167 Q CA -0.718 55.060 55.803 -0.041 0.000 0.852 167 Q CB 1.916 30.642 28.738 -0.019 0.000 1.337 167 Q HN 0.266 nan 8.270 nan 0.000 0.418 168 c N 3.323 121.879 118.600 -0.074 0.000 2.482 168 c HA 0.840 5.412 4.570 0.003 0.000 0.317 168 c C -0.745 173.317 174.090 -0.048 0.000 1.197 168 c CA -0.697 55.592 56.329 -0.066 0.000 1.432 168 c CB 0.214 42.674 42.510 -0.084 0.000 2.062 168 c HN 0.884 nan 8.230 nan 0.000 0.471 169 I N 4.304 124.853 120.570 -0.034 0.000 2.411 169 I HA 0.488 4.660 4.170 0.003 0.000 0.284 169 I C -0.622 175.479 176.117 -0.027 0.000 1.012 169 I CA -0.357 60.932 61.300 -0.019 0.000 1.119 169 I CB 1.743 39.734 38.000 -0.014 0.000 1.261 169 I HN 0.595 nan 8.210 nan 0.000 0.448 170 V N 6.409 126.317 119.914 -0.010 0.000 2.487 170 V HA 0.305 4.427 4.120 0.003 0.000 0.298 170 V C 0.177 176.263 176.094 -0.013 0.000 1.028 170 V CA -0.969 61.309 62.300 -0.038 0.000 0.860 170 V CB 1.863 33.685 31.823 -0.002 0.000 0.991 170 V HN 0.603 nan 8.190 nan 0.000 0.427 171 K N 2.949 123.306 120.400 -0.072 0.000 2.412 171 K HA 0.309 4.630 4.320 0.003 0.000 0.281 171 K C -0.474 176.126 176.600 -0.001 0.000 1.027 171 K CA -0.265 56.002 56.287 -0.033 0.000 0.989 171 K CB 1.020 33.482 32.500 -0.063 0.000 0.935 171 K HN 0.522 nan 8.250 nan 0.000 0.475 172 V N 5.094 125.083 119.914 0.125 0.000 2.267 172 V HA 0.103 4.225 4.120 0.003 0.000 0.254 172 V C -0.139 176.067 176.094 0.186 0.000 1.144 172 V CA -0.015 62.453 62.300 0.279 0.000 0.992 172 V CB -0.353 31.642 31.823 0.286 0.000 1.199 172 V HN 0.869 nan 8.190 nan 0.000 0.493 173 S N 2.585 118.304 115.700 0.032 0.000 2.615 173 S HA 0.405 4.877 4.470 0.003 0.000 0.269 173 S C 0.578 175.103 174.600 -0.125 0.000 1.161 173 S CA -0.840 57.370 58.200 0.017 0.000 0.817 173 S CB 1.466 64.674 63.200 0.013 0.000 1.131 173 S HN 0.256 nan 8.310 nan 0.000 0.467 174 N N 2.219 120.931 118.700 0.019 0.000 2.037 174 N HA -0.178 4.563 4.740 0.003 0.000 0.196 174 N C 2.155 177.624 175.510 -0.069 0.000 1.034 174 N CA 2.303 55.366 53.050 0.021 0.000 0.861 174 N CB -1.262 37.276 38.487 0.084 0.000 1.039 174 N HN 0.886 nan 8.380 nan 0.000 0.427 175 S N 0.448 116.101 115.700 -0.079 0.000 2.389 175 S HA -0.155 4.317 4.470 0.003 0.000 0.231 175 S C 2.196 176.688 174.600 -0.181 0.000 1.052 175 S CA 1.809 59.947 58.200 -0.103 0.000 1.053 175 S CB -0.887 62.260 63.200 -0.090 0.000 0.886 175 S HN 0.125 nan 8.310 nan 0.000 0.456 176 V N 0.203 119.927 119.914 -0.316 0.000 2.300 176 V HA 0.085 4.207 4.120 0.003 0.000 0.241 176 V C 2.042 177.811 176.094 -0.542 0.000 1.034 176 V CA 1.564 63.547 62.300 -0.527 0.000 1.021 176 V CB -0.827 30.465 31.823 -0.886 0.000 0.662 176 V HN 0.527 nan 8.190 nan 0.000 0.458 177 F N 0.345 120.115 119.950 -0.300 0.000 2.749 177 F HA 0.568 5.095 4.527 -0.000 0.000 0.300 177 F C 1.373 177.089 175.800 -0.139 0.000 1.103 177 F CA 0.491 58.324 58.000 -0.280 0.000 1.342 177 F CB -0.409 38.259 39.000 -0.553 0.000 1.098 177 F HN 0.307 nan 8.300 nan 0.000 0.586 178 G N 0.638 109.455 108.800 0.029 0.000 2.728 178 G HA2 -0.142 3.820 3.960 0.003 0.000 0.294 178 G HA3 -0.142 3.820 3.960 0.003 0.000 0.294 178 G C -1.476 173.521 174.900 0.161 0.000 1.342 178 G CA -0.504 44.639 45.100 0.072 0.000 0.866 178 G HN 0.193 nan 8.290 nan 0.000 0.534 179 D N 0.470 120.958 120.400 0.146 0.000 2.420 179 D HA 0.549 5.191 4.640 0.003 0.000 0.255 179 D C -0.303 176.058 176.300 0.101 0.000 1.185 179 D CA -1.405 52.699 54.000 0.174 0.000 0.904 179 D CB 1.355 42.224 40.800 0.115 0.000 1.102 179 D HN 0.166 nan 8.370 nan 0.000 0.534 180 P HA 0.021 nan 4.420 nan 0.000 0.223 180 P C 0.276 177.564 177.300 -0.019 0.000 1.151 180 P CA 0.286 63.398 63.100 0.019 0.000 0.787 180 P CB -0.070 31.620 31.700 -0.017 0.000 0.788 181 c N -2.080 116.500 118.600 -0.034 0.000 3.296 181 c HA 0.481 5.053 4.570 0.003 0.000 0.317 181 c C -0.146 173.930 174.090 -0.023 0.000 1.040 181 c CA -1.416 54.890 56.329 -0.038 0.000 1.352 181 c CB -0.607 41.863 42.510 -0.068 0.000 1.797 181 c HN -0.126 nan 8.230 nan 0.000 0.552 182 V N 3.260 123.173 119.914 -0.001 0.000 2.644 182 V HA 0.423 4.545 4.120 0.003 0.000 0.305 182 V C 1.647 177.743 176.094 0.004 0.000 1.053 182 V CA 2.494 64.800 62.300 0.010 0.000 1.186 182 V CB 0.207 32.038 31.823 0.014 0.000 0.895 182 V HN 1.903 nan 8.190 nan 0.000 0.490 183 G N 3.538 112.345 108.800 0.012 0.000 2.157 183 G HA2 -0.209 3.752 3.960 0.003 0.000 0.248 183 G HA3 -0.209 3.752 3.960 0.003 0.000 0.248 183 G C 0.207 175.112 174.900 0.009 0.000 0.979 183 G CA 0.077 45.183 45.100 0.010 0.000 0.650 183 G HN 0.816 nan 8.290 nan 0.000 0.529 184 T N 0.142 114.698 114.554 0.004 0.000 2.812 184 T HA 0.463 4.814 4.350 0.003 0.000 0.282 184 T C -0.485 174.225 174.700 0.017 0.000 0.990 184 T CA -0.450 61.649 62.100 -0.000 0.000 0.960 184 T CB 1.526 70.366 68.868 -0.047 0.000 0.948 184 T HN 0.343 nan 8.240 nan 0.000 0.438 185 Y N 4.060 124.327 120.300 -0.055 0.000 2.569 185 Y HA 0.273 4.825 4.550 0.004 0.000 0.332 185 Y C 0.533 176.396 175.900 -0.062 0.000 1.120 185 Y CA 0.374 58.453 58.100 -0.036 0.000 1.416 185 Y CB 0.242 38.693 38.460 -0.015 0.000 1.210 185 Y HN 0.513 nan 8.280 nan 0.000 0.528 186 K N 5.256 125.293 120.400 -0.605 0.000 2.303 186 K HA 0.519 4.840 4.320 0.003 0.000 0.233 186 K C -1.696 174.548 176.600 -0.593 0.000 1.046 186 K CA -0.908 54.988 56.287 -0.651 0.000 0.895 186 K CB 1.828 33.810 32.500 -0.863 0.000 1.220 186 K HN 0.638 nan 8.250 nan 0.000 0.470 187 Y N -1.839 118.153 120.300 -0.513 0.000 2.609 187 Y HA 0.556 5.109 4.550 0.005 0.000 0.336 187 Y C -1.697 174.087 175.900 -0.192 0.000 1.129 187 Y CA -1.548 56.383 58.100 -0.282 0.000 1.040 187 Y CB 0.615 38.962 38.460 -0.189 0.000 1.310 187 Y HN 0.300 nan 8.280 nan 0.000 0.460 188 L N 2.918 124.225 121.223 0.139 0.000 2.289 188 L HA 0.534 4.876 4.340 0.003 0.000 0.285 188 L C -0.973 175.979 176.870 0.136 0.000 1.049 188 L CA -0.057 54.814 54.840 0.051 0.000 0.804 188 L CB 1.042 43.119 42.059 0.030 0.000 1.195 188 L HN 0.796 nan 8.230 nan 0.000 0.428 189 D N 4.494 124.938 120.400 0.074 0.000 2.438 189 D HA 0.222 4.864 4.640 0.003 0.000 0.257 189 D C -1.435 174.901 176.300 0.061 0.000 1.148 189 D CA -0.116 53.951 54.000 0.112 0.000 0.902 189 D CB 1.244 42.136 40.800 0.153 0.000 1.062 189 D HN 0.330 nan 8.370 nan 0.000 0.518 190 V N 2.710 122.678 119.914 0.091 0.000 2.459 190 V HA 0.856 4.978 4.120 0.003 0.000 0.295 190 V C -0.633 175.558 176.094 0.162 0.000 1.029 190 V CA -0.408 61.964 62.300 0.121 0.000 0.874 190 V CB 1.179 33.092 31.823 0.150 0.000 0.985 190 V HN 0.639 nan 8.190 nan 0.000 0.438 191 A N 6.562 129.466 122.820 0.139 0.000 2.340 191 A HA 1.010 5.332 4.320 0.003 0.000 0.331 191 A C -1.111 176.596 177.584 0.205 0.000 1.140 191 A CA -0.411 51.681 52.037 0.092 0.000 0.801 191 A CB 1.282 20.300 19.000 0.030 0.000 1.234 191 A HN 1.689 nan 8.150 nan 0.000 0.469 192 Y N -1.280 119.031 120.300 0.018 0.000 2.750 192 Y HA 0.766 5.317 4.550 0.002 0.000 0.335 192 Y C -0.319 175.590 175.900 0.015 0.000 1.252 192 Y CA -0.464 57.646 58.100 0.018 0.000 1.064 192 Y CB 0.734 39.206 38.460 0.021 0.000 1.321 192 Y HN 0.889 nan 8.280 nan 0.000 0.451 193 T N -1.858 112.836 114.554 0.234 0.000 2.864 193 T HA 0.618 4.970 4.350 0.003 0.000 0.289 193 T C -1.458 173.368 174.700 0.210 0.000 1.082 193 T CA -0.862 61.313 62.100 0.125 0.000 1.009 193 T CB 1.417 70.322 68.868 0.062 0.000 1.234 193 T HN 0.900 nan 8.240 nan 0.000 0.526 194 c N 2.563 121.239 118.600 0.127 0.000 2.250 194 c HA 0.510 5.082 4.570 0.003 0.000 0.319 194 c C 0.365 174.494 174.090 0.065 0.000 1.124 194 c CA -0.854 55.542 56.329 0.111 0.000 1.527 194 c CB -1.320 41.253 42.510 0.104 0.000 2.001 194 c HN 0.827 nan 8.230 nan 0.000 0.435 195 D N 0.000 120.435 120.400 0.058 0.000 6.856 195 D HA 0.000 4.642 4.640 0.003 0.000 0.175 195 D CA 0.000 54.024 54.000 0.039 0.000 0.868 195 D CB 0.000 40.821 40.800 0.035 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683