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 1auj_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 17 V N 3.452 123.375 119.914 0.015 0.000 2.435 17 V HA 0.709 4.829 4.120 -0.000 0.000 0.290 17 V C 1.098 177.208 176.094 0.027 0.000 1.030 17 V CA 0.408 62.715 62.300 0.011 0.000 0.881 17 V CB 1.338 33.172 31.823 0.017 0.000 0.983 17 V HN 1.165 nan 8.190 nan 0.000 0.445 18 G N 3.352 112.162 108.800 0.017 0.000 2.160 18 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.251 18 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.251 18 G C 0.458 175.388 174.900 0.051 0.000 1.008 18 G CA 0.313 45.426 45.100 0.022 0.000 0.724 18 G HN 1.316 nan 8.290 nan 0.000 0.514 19 G N -0.780 108.049 108.800 0.048 0.000 2.736 19 G HA2 0.887 4.847 3.960 -0.000 0.000 0.229 19 G HA3 0.887 4.847 3.960 -0.000 0.000 0.229 19 G C -0.327 174.650 174.900 0.128 0.000 1.380 19 G CA -0.360 44.786 45.100 0.077 0.000 1.040 19 G HN 1.289 nan 8.290 nan 0.000 0.568 20 Y N -3.033 117.254 120.300 -0.022 0.000 2.638 20 Y HA 0.709 5.259 4.550 -0.000 0.000 0.339 20 Y C -0.226 175.651 175.900 -0.038 0.000 1.084 20 Y CA -1.439 56.646 58.100 -0.025 0.000 1.068 20 Y CB 0.614 39.062 38.460 -0.020 0.000 1.294 20 Y HN 0.399 nan 8.280 nan 0.000 0.480 21 T N 1.515 116.087 114.554 0.030 0.000 2.779 21 T HA 0.116 4.466 4.350 -0.000 0.000 0.296 21 T C 0.774 175.435 174.700 -0.066 0.000 0.938 21 T CA -0.324 61.740 62.100 -0.059 0.000 1.119 21 T CB 0.386 69.264 68.868 0.017 0.000 0.891 21 T HN 0.914 nan 8.240 nan 0.000 0.526 22 c N 2.659 121.132 118.600 -0.212 0.000 2.413 22 c HA 0.305 4.875 4.570 -0.000 0.000 0.276 22 c C 1.698 175.781 174.090 -0.012 0.000 1.248 22 c CA 0.559 56.785 56.329 -0.171 0.000 1.742 22 c CB -1.606 40.763 42.510 -0.234 0.000 2.017 22 c HN 1.248 nan 8.230 nan 0.000 0.481 23 G N -0.606 108.182 108.800 -0.020 0.000 3.067 23 G HA2 0.392 4.352 3.960 -0.000 0.000 0.686 23 G HA3 0.392 4.352 3.960 -0.000 0.000 0.686 23 G C -0.448 174.444 174.900 -0.013 0.000 1.119 23 G CA -0.472 44.631 45.100 0.006 0.000 0.790 23 G HN 1.052 nan 8.290 nan 0.000 0.605 24 A N 1.783 124.605 122.820 0.004 0.000 2.545 24 A HA 0.522 4.841 4.320 -0.000 0.000 0.253 24 A C 1.399 178.983 177.584 -0.001 0.000 1.074 24 A CA 1.303 53.347 52.037 0.011 0.000 0.760 24 A CB -0.583 18.432 19.000 0.026 0.000 1.005 24 A HN 2.187 nan 8.150 nan 0.000 0.506 25 N N 0.151 118.845 118.700 -0.010 0.000 2.800 25 N HA -0.229 4.510 4.740 -0.000 0.000 0.250 25 N C 0.800 176.283 175.510 -0.044 0.000 1.078 25 N CA 1.326 54.363 53.050 -0.021 0.000 0.804 25 N CB -1.620 36.867 38.487 -0.001 0.000 1.135 25 N HN 0.958 nan 8.380 nan 0.000 0.565 26 T N -3.927 110.593 114.554 -0.056 0.000 3.113 26 T HA 0.194 4.544 4.350 -0.000 0.000 0.256 26 T C 0.582 175.221 174.700 -0.102 0.000 1.131 26 T CA 0.472 62.542 62.100 -0.049 0.000 1.074 26 T CB 0.398 69.254 68.868 -0.020 0.000 0.944 26 T HN 0.051 nan 8.240 nan 0.000 0.516 27 V N 3.736 123.529 119.914 -0.203 0.000 2.233 27 V HA 0.306 4.426 4.120 -0.000 0.000 0.261 27 V C -1.682 174.062 176.094 -0.583 0.000 1.076 27 V CA -1.594 60.447 62.300 -0.433 0.000 1.001 27 V CB 1.063 32.611 31.823 -0.458 0.000 1.206 27 V HN 0.216 nan 8.190 nan 0.000 0.468 28 P HA -0.065 nan 4.420 nan 0.000 0.236 28 P C 0.889 178.121 177.300 -0.112 0.000 1.177 28 P CA 0.818 63.820 63.100 -0.164 0.000 0.773 28 P CB 0.081 31.767 31.700 -0.023 0.000 0.878 29 Y N -1.455 118.869 120.300 0.040 0.000 2.466 29 Y HA 0.402 4.952 4.550 -0.000 0.000 0.272 29 Y C 1.113 177.051 175.900 0.064 0.000 1.169 29 Y CA -1.115 57.015 58.100 0.050 0.000 1.285 29 Y CB -1.220 37.266 38.460 0.043 0.000 1.078 29 Y HN -0.157 nan 8.280 nan 0.000 0.523 30 Q N 2.828 122.500 119.800 -0.214 0.000 2.296 30 Q HA 0.395 4.735 4.340 -0.000 0.000 0.262 30 Q C -0.452 175.632 176.000 0.140 0.000 0.981 30 Q CA -0.475 55.312 55.803 -0.026 0.000 0.905 30 Q CB 1.262 29.879 28.738 -0.202 0.000 1.186 30 Q HN 0.354 nan 8.270 nan 0.000 0.399 31 V N 1.449 121.488 119.914 0.207 0.000 2.919 31 V HA 0.839 4.959 4.120 -0.000 0.000 0.316 31 V C -0.753 175.513 176.094 0.286 0.000 1.077 31 V CA -0.549 61.878 62.300 0.213 0.000 0.977 31 V CB 2.062 33.960 31.823 0.125 0.000 1.039 31 V HN 0.772 nan 8.190 nan 0.000 0.441 32 S N 3.902 119.691 115.700 0.148 0.000 2.454 32 S HA 0.686 5.156 4.470 -0.000 0.000 0.306 32 S C -0.667 173.854 174.600 -0.132 0.000 1.100 32 S CA -0.785 57.437 58.200 0.037 0.000 1.087 32 S CB 0.638 63.673 63.200 -0.276 0.000 1.019 32 S HN 0.818 nan 8.310 nan 0.000 0.480 33 L N 5.260 126.276 121.223 -0.346 0.000 2.276 33 L HA 0.519 4.859 4.340 -0.000 0.000 0.286 33 L C 0.733 177.281 176.870 -0.536 0.000 1.061 33 L CA -0.630 53.902 54.840 -0.514 0.000 0.807 33 L CB 0.761 42.298 42.059 -0.869 0.000 1.177 33 L HN 0.671 nan 8.230 nan 0.000 0.429 38 G N 0.557 109.147 108.800 -0.349 0.000 2.218 38 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.216 38 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.216 38 G C -0.216 174.677 174.900 -0.011 0.000 0.994 38 G CA 0.613 45.626 45.100 -0.145 0.000 0.637 38 G HN 1.899 nan 8.290 nan 0.000 0.505 39 Y N -2.224 118.055 120.300 -0.035 0.000 2.662 39 Y HA 0.693 5.243 4.550 -0.001 0.000 0.334 39 Y C -0.419 175.510 175.900 0.048 0.000 1.185 39 Y CA -1.393 56.695 58.100 -0.020 0.000 1.074 39 Y CB 0.096 38.542 38.460 -0.024 0.000 1.330 39 Y HN 0.439 nan 8.280 nan 0.000 0.458 40 H N 2.326 121.404 119.070 0.015 0.000 2.886 40 H HA 0.302 4.858 4.556 -0.000 0.000 0.329 40 H C -0.047 175.374 175.328 0.155 0.000 1.044 40 H CA 0.508 56.512 56.048 -0.073 0.000 1.456 40 H CB 0.547 30.195 29.762 -0.191 0.000 1.464 40 H HN 0.669 nan 8.280 nan 0.000 0.573 41 F N 1.085 120.717 119.950 -0.530 0.000 2.834 41 F HA 0.434 4.960 4.527 -0.001 0.000 0.332 41 F C -0.517 175.050 175.800 -0.388 0.000 1.056 41 F CA -0.730 57.101 58.000 -0.281 0.000 1.178 41 F CB 0.033 38.974 39.000 -0.098 0.000 1.037 41 F HN 0.477 nan 8.300 nan 0.000 0.580 42 c N 0.616 118.450 118.600 -1.277 0.000 3.307 42 c HA 0.747 5.317 4.570 -0.000 0.000 0.333 42 c C 0.614 174.418 174.090 -0.476 0.000 1.291 42 c CA -0.536 55.370 56.329 -0.704 0.000 1.273 42 c CB 1.150 43.282 42.510 -0.630 0.000 1.580 42 c HN 0.716 nan 8.230 nan 0.000 0.481 43 G N 0.112 108.873 108.800 -0.065 0.000 2.531 43 G HA2 0.814 4.773 3.960 -0.000 0.000 0.313 43 G HA3 0.814 4.773 3.960 -0.000 0.000 0.313 43 G C -0.172 174.744 174.900 0.028 0.000 1.238 43 G CA 0.261 45.437 45.100 0.126 0.000 0.994 43 G HN 1.451 nan 8.290 nan 0.000 0.493 44 G N -1.938 106.923 108.800 0.101 0.000 2.548 44 G HA2 0.531 4.491 3.960 -0.000 0.000 0.301 44 G HA3 0.531 4.491 3.960 -0.000 0.000 0.301 44 G C -1.429 173.559 174.900 0.147 0.000 1.349 44 G CA -0.269 44.883 45.100 0.087 0.000 0.792 44 G HN 0.906 nan 8.290 nan 0.000 0.481 45 S N -0.768 115.023 115.700 0.151 0.000 2.538 45 S HA 0.527 4.997 4.470 -0.000 0.000 0.288 45 S C -0.979 173.726 174.600 0.175 0.000 1.108 45 S CA -0.484 57.839 58.200 0.203 0.000 0.971 45 S CB 1.767 65.070 63.200 0.172 0.000 1.041 45 S HN 0.739 nan 8.310 nan 0.000 0.483 46 L N 4.813 126.158 121.223 0.203 0.000 2.361 46 L HA 0.439 4.779 4.340 -0.000 0.000 0.278 46 L C 0.650 177.606 176.870 0.143 0.000 1.113 46 L CA 0.276 55.216 54.840 0.167 0.000 0.849 46 L CB 0.099 42.255 42.059 0.162 0.000 1.155 46 L HN 0.821 nan 8.230 nan 0.000 0.452 47 I N 1.015 121.665 120.570 0.133 0.000 3.939 47 I HA 0.412 4.582 4.170 -0.000 0.000 0.313 47 I C 0.005 176.179 176.117 0.095 0.000 1.274 47 I CA -0.127 61.229 61.300 0.093 0.000 1.301 47 I CB 0.045 38.088 38.000 0.072 0.000 1.105 47 I HN 0.679 nan 8.210 nan 0.000 0.427 48 N N -0.093 118.692 118.700 0.141 0.000 3.308 48 N HA 0.111 4.851 4.740 -0.000 0.000 0.276 48 N C 0.376 175.970 175.510 0.140 0.000 1.533 48 N CA -0.047 53.082 53.050 0.132 0.000 0.878 48 N CB 0.569 39.132 38.487 0.127 0.000 1.566 48 N HN -0.085 nan 8.380 nan 0.000 0.546 49 S N -1.693 114.075 115.700 0.113 0.000 2.500 49 S HA -0.121 4.349 4.470 -0.000 0.000 0.239 49 S C 0.734 175.369 174.600 0.059 0.000 0.989 49 S CA 1.053 59.300 58.200 0.079 0.000 0.951 49 S CB -0.461 62.775 63.200 0.059 0.000 0.759 49 S HN 0.628 nan 8.310 nan 0.000 0.523 50 Q N -1.266 118.589 119.800 0.091 0.000 2.140 50 Q HA 0.269 4.609 4.340 -0.000 0.000 0.227 50 Q C -1.408 174.454 176.000 -0.229 0.000 0.798 50 Q CA -0.212 55.550 55.803 -0.068 0.000 0.987 50 Q CB 0.820 29.489 28.738 -0.115 0.000 1.161 50 Q HN 0.624 nan 8.270 nan 0.000 0.480 51 W N 0.199 121.503 121.300 0.007 0.000 2.883 51 W HA 0.533 5.193 4.660 -0.000 0.000 0.335 51 W C -0.778 175.750 176.519 0.015 0.000 1.083 51 W CA -0.581 56.765 57.345 0.001 0.000 1.233 51 W CB 1.502 30.950 29.460 -0.021 0.000 1.412 51 W HN -0.343 nan 8.180 nan 0.000 0.490 52 V N 3.660 123.731 119.914 0.261 0.000 2.680 52 V HA 0.565 4.685 4.120 -0.000 0.000 0.309 52 V C -0.849 175.360 176.094 0.191 0.000 1.052 52 V CA -1.162 61.245 62.300 0.179 0.000 0.908 52 V CB 1.957 33.843 31.823 0.106 0.000 1.001 52 V HN 0.313 nan 8.190 nan 0.000 0.431 53 V N 4.060 124.065 119.914 0.151 0.000 2.483 53 V HA 0.853 4.973 4.120 -0.000 0.000 0.295 53 V C -0.055 176.099 176.094 0.101 0.000 1.035 53 V CA 0.446 62.828 62.300 0.136 0.000 0.896 53 V CB 1.929 33.829 31.823 0.127 0.000 0.986 53 V HN 1.018 nan 8.190 nan 0.000 0.447 54 S N 4.266 120.013 115.700 0.079 0.000 2.840 54 S HA 0.874 5.344 4.470 -0.000 0.000 0.307 54 S C -0.452 174.136 174.600 -0.020 0.000 1.180 54 S CA -0.052 58.161 58.200 0.022 0.000 0.846 54 S CB 1.732 64.927 63.200 -0.009 0.000 1.233 54 S HN 1.475 nan 8.310 nan 0.000 0.548 55 A N 0.749 123.510 122.820 -0.098 0.000 2.331 55 A HA 0.695 5.015 4.320 -0.000 0.000 0.283 55 A C 1.199 178.644 177.584 -0.232 0.000 1.142 55 A CA 0.208 52.141 52.037 -0.173 0.000 0.812 55 A CB 0.223 19.037 19.000 -0.310 0.000 1.074 55 A HN 1.295 nan 8.150 nan 0.000 0.497 56 A N 1.348 123.983 122.820 -0.308 0.000 1.972 56 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 56 A C 1.781 179.120 177.584 -0.408 0.000 1.169 56 A CA 1.771 53.523 52.037 -0.475 0.000 0.635 56 A CB -1.000 17.380 19.000 -1.034 0.000 0.810 56 A HN 1.113 nan 8.150 nan 0.000 0.446 57 H N -1.885 117.007 119.070 -0.295 0.000 2.561 57 H HA -0.055 4.501 4.556 -0.000 0.000 0.278 57 H C 1.248 176.629 175.328 0.089 0.000 1.014 57 H CA 1.319 57.368 56.048 0.001 0.000 1.211 57 H CB -0.511 29.322 29.762 0.118 0.000 1.365 57 H HN 0.416 nan 8.280 nan 0.000 0.594 58 c N 0.974 119.451 118.600 -0.204 0.000 2.626 58 c HA 0.074 4.644 4.570 -0.000 0.000 0.266 58 c C 0.896 175.084 174.090 0.163 0.000 1.317 58 c CA -0.673 55.661 56.329 0.010 0.000 1.716 58 c CB -2.093 40.359 42.510 -0.096 0.000 1.819 58 c HN 0.593 nan 8.230 nan 0.000 0.578 59 Y N 4.189 124.502 120.300 0.022 0.000 2.712 59 Y HA 0.330 4.880 4.550 0.000 0.000 0.333 59 Y C 0.467 176.371 175.900 0.007 0.000 1.225 59 Y CA 0.577 58.694 58.100 0.027 0.000 1.499 59 Y CB 0.163 38.621 38.460 -0.002 0.000 1.288 59 Y HN 0.456 nan 8.280 nan 0.000 0.575 60 K N 2.409 122.124 120.400 -1.142 0.000 2.658 60 K HA 0.497 4.816 4.320 -0.000 0.000 0.293 60 K C -1.593 174.488 176.600 -0.864 0.000 1.026 60 K CA -0.785 54.872 56.287 -1.050 0.000 0.871 60 K CB 0.653 32.776 32.500 -0.628 0.000 1.524 60 K HN 0.571 nan 8.250 nan 0.000 0.400 61 S N -0.544 114.841 115.700 -0.525 0.000 2.652 61 S HA 0.581 5.050 4.470 -0.000 0.000 0.270 61 S C 0.674 175.134 174.600 -0.234 0.000 1.243 61 S CA 0.029 58.064 58.200 -0.274 0.000 0.999 61 S CB 0.852 63.970 63.200 -0.138 0.000 0.973 61 S HN 1.363 nan 8.310 nan 0.000 0.544 62 G N 0.565 109.274 108.800 -0.153 0.000 2.289 62 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.280 62 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.280 62 G C -0.302 174.514 174.900 -0.140 0.000 1.089 62 G CA -0.333 44.685 45.100 -0.137 0.000 0.939 62 G HN 0.650 nan 8.290 nan 0.000 0.499 63 I N 0.296 120.807 120.570 -0.098 0.000 2.331 63 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 63 I C 0.725 176.814 176.117 -0.048 0.000 0.998 63 I CA -0.522 60.757 61.300 -0.035 0.000 1.267 63 I CB 1.537 39.557 38.000 0.032 0.000 1.386 63 I HN 0.437 nan 8.210 nan 0.000 0.476 64 Q N 6.618 126.380 119.800 -0.063 0.000 2.838 64 Q HA 0.645 4.985 4.340 -0.000 0.000 0.189 64 Q C -0.943 175.006 176.000 -0.084 0.000 1.029 64 Q CA -0.782 54.973 55.803 -0.080 0.000 0.919 64 Q CB 1.523 30.188 28.738 -0.123 0.000 2.121 64 Q HN 0.561 nan 8.270 nan 0.000 0.455 65 R N 0.606 121.107 120.500 0.003 0.000 3.008 65 R HA 0.336 4.676 4.340 -0.000 0.000 0.284 65 R C -1.251 175.144 176.300 0.159 0.000 1.187 65 R CA -0.206 55.969 56.100 0.125 0.000 1.139 65 R CB 0.590 30.845 30.300 -0.075 0.000 1.273 65 R HN 0.484 nan 8.270 nan 0.000 0.410 70 E N 0.440 120.747 120.200 0.179 0.000 2.301 70 E HA 0.387 4.737 4.350 -0.000 0.000 0.275 70 E C 0.022 176.804 176.600 0.304 0.000 1.030 70 E CA -0.251 56.282 56.400 0.221 0.000 0.852 70 E CB 2.591 32.395 29.700 0.173 0.000 1.060 70 E HN 0.196 nan 8.360 nan 0.000 0.401 71 D N 0.875 121.423 120.400 0.247 0.000 3.061 71 D HA -0.054 4.585 4.640 -0.000 0.000 0.243 71 D C 0.002 176.508 176.300 0.343 0.000 1.572 71 D CA -0.116 54.050 54.000 0.277 0.000 1.269 71 D CB 0.208 41.088 40.800 0.134 0.000 1.023 71 D HN 0.215 nan 8.370 nan 0.000 0.280 72 N N 1.214 120.023 118.700 0.183 0.000 2.416 72 N HA 0.031 4.770 4.740 -0.000 0.000 0.265 72 N C 1.183 176.708 175.510 0.025 0.000 1.195 72 N CA 0.049 53.173 53.050 0.123 0.000 0.943 72 N CB 0.464 38.998 38.487 0.077 0.000 1.115 72 N HN 0.409 nan 8.380 nan 0.000 0.481 73 I N 0.368 120.865 120.570 -0.121 0.000 3.291 73 I HA 0.045 4.215 4.170 -0.000 0.000 0.279 73 I C 0.676 176.701 176.117 -0.152 0.000 1.294 73 I CA 0.518 61.643 61.300 -0.292 0.000 1.428 73 I CB -0.070 37.500 38.000 -0.717 0.000 1.070 73 I HN 0.179 nan 8.210 nan 0.000 0.478 74 N N 0.793 119.450 118.700 -0.070 0.000 2.236 74 N HA 0.253 4.993 4.740 -0.000 0.000 0.196 74 N C -0.426 175.086 175.510 0.004 0.000 1.114 74 N CA 0.289 53.320 53.050 -0.031 0.000 0.859 74 N CB 1.538 40.015 38.487 -0.016 0.000 0.982 74 N HN 0.177 nan 8.380 nan 0.000 0.493 75 V N 0.970 120.896 119.914 0.020 0.000 2.686 75 V HA 0.311 4.431 4.120 -0.000 0.000 0.306 75 V C -0.016 176.111 176.094 0.056 0.000 1.065 75 V CA -0.933 61.389 62.300 0.036 0.000 0.894 75 V CB 2.622 34.465 31.823 0.033 0.000 1.004 75 V HN -0.303 nan 8.190 nan 0.000 0.424 76 V N 4.208 124.159 119.914 0.060 0.000 2.397 76 V HA 0.169 4.289 4.120 -0.000 0.000 0.262 76 V C 1.066 177.172 176.094 0.021 0.000 1.047 76 V CA 0.278 62.610 62.300 0.054 0.000 1.003 76 V CB 0.330 32.181 31.823 0.046 0.000 1.037 76 V HN 1.024 nan 8.190 nan 0.000 0.480 77 E N 3.495 123.705 120.200 0.018 0.000 2.452 77 E HA 0.254 4.604 4.350 -0.000 0.000 0.197 77 E C 1.647 178.242 176.600 -0.007 0.000 1.022 77 E CA 0.637 57.044 56.400 0.012 0.000 0.890 77 E CB 0.616 30.332 29.700 0.027 0.000 0.918 77 E HN 0.996 nan 8.360 nan 0.000 0.496 78 G N 1.312 110.093 108.800 -0.031 0.000 2.205 78 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.180 78 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.180 78 G C 0.591 175.456 174.900 -0.059 0.000 1.004 78 G CA -0.204 44.867 45.100 -0.047 0.000 0.670 78 G HN 0.109 nan 8.290 nan 0.000 0.496 79 N N 0.651 119.320 118.700 -0.051 0.000 2.187 79 N HA 0.194 4.934 4.740 -0.000 0.000 0.212 79 N C 0.026 175.496 175.510 -0.066 0.000 1.152 79 N CA 0.192 53.215 53.050 -0.045 0.000 0.872 79 N CB 0.795 39.276 38.487 -0.011 0.000 1.025 79 N HN 0.538 nan 8.380 nan 0.000 0.514 80 E N 0.863 120.981 120.200 -0.137 0.000 2.313 80 E HA 0.256 4.606 4.350 -0.000 0.000 0.272 80 E C -0.279 176.134 176.600 -0.310 0.000 1.038 80 E CA 0.030 56.310 56.400 -0.201 0.000 0.863 80 E CB 1.125 30.573 29.700 -0.420 0.000 1.060 80 E HN 0.036 nan 8.360 nan 0.000 0.402 81 Q N 1.785 121.477 119.800 -0.180 0.000 2.310 81 Q HA 0.415 4.755 4.340 -0.000 0.000 0.270 81 Q C -1.235 174.810 176.000 0.076 0.000 1.025 81 Q CA -0.669 55.048 55.803 -0.143 0.000 0.772 81 Q CB 1.371 30.087 28.738 -0.036 0.000 1.253 81 Q HN 0.362 nan 8.270 nan 0.000 0.450 82 F N 3.308 123.244 119.950 -0.024 0.000 2.402 82 F HA 0.555 5.082 4.527 -0.000 0.000 0.355 82 F C -0.122 175.657 175.800 -0.034 0.000 1.123 82 F CA -1.228 56.752 58.000 -0.032 0.000 1.021 82 F CB 0.671 39.649 39.000 -0.036 0.000 1.160 82 F HN 0.331 nan 8.300 nan 0.000 0.451 83 I N 1.635 122.296 120.570 0.150 0.000 2.533 83 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 83 I C -0.067 176.056 176.117 0.011 0.000 1.056 83 I CA -0.631 60.703 61.300 0.056 0.000 1.057 83 I CB 2.206 40.221 38.000 0.025 0.000 1.240 83 I HN 0.297 nan 8.210 nan 0.000 0.423 84 S N 3.487 119.182 115.700 -0.009 0.000 2.576 84 S HA 0.501 4.970 4.470 -0.000 0.000 0.276 84 S C 0.285 174.852 174.600 -0.054 0.000 1.339 84 S CA -0.630 57.550 58.200 -0.034 0.000 1.039 84 S CB 1.191 64.370 63.200 -0.035 0.000 0.902 84 S HN 0.681 nan 8.310 nan 0.000 0.516 85 A N 2.104 124.888 122.820 -0.060 0.000 2.401 85 A HA 0.387 4.707 4.320 -0.000 0.000 0.259 85 A C 1.194 178.728 177.584 -0.083 0.000 1.103 85 A CA -0.373 51.616 52.037 -0.081 0.000 0.789 85 A CB 0.126 19.092 19.000 -0.057 0.000 1.035 85 A HN 0.888 nan 8.150 nan 0.000 0.491 86 S N 1.261 116.891 115.700 -0.118 0.000 2.470 86 S HA 0.170 4.640 4.470 -0.000 0.000 0.222 86 S C 0.500 175.055 174.600 -0.075 0.000 1.024 86 S CA 0.618 58.760 58.200 -0.096 0.000 0.931 86 S CB -0.253 62.874 63.200 -0.121 0.000 0.791 86 S HN 0.957 nan 8.310 nan 0.000 0.513 87 K N 0.773 121.117 120.400 -0.093 0.000 2.587 87 K HA 0.519 4.839 4.320 -0.000 0.000 0.276 87 K C -1.638 174.968 176.600 0.009 0.000 0.956 87 K CA -0.615 55.657 56.287 -0.025 0.000 0.857 87 K CB 1.461 33.954 32.500 -0.012 0.000 1.431 87 K HN 0.120 nan 8.250 nan 0.000 0.420 88 S N 1.788 117.550 115.700 0.103 0.000 2.548 88 S HA 0.718 5.188 4.470 -0.000 0.000 0.286 88 S C -0.664 174.058 174.600 0.204 0.000 1.098 88 S CA -0.823 57.482 58.200 0.174 0.000 0.930 88 S CB 0.846 64.177 63.200 0.217 0.000 1.070 88 S HN 0.569 nan 8.310 nan 0.000 0.480 89 I N 2.567 123.282 120.570 0.242 0.000 2.468 89 I HA 0.345 4.515 4.170 -0.000 0.000 0.284 89 I C -0.743 175.544 176.117 0.282 0.000 1.038 89 I CA -0.879 60.569 61.300 0.245 0.000 1.083 89 I CB 2.016 40.183 38.000 0.278 0.000 1.223 89 I HN 0.471 nan 8.210 nan 0.000 0.443 90 V N 5.172 125.178 119.914 0.153 0.000 2.649 90 V HA 0.101 4.221 4.120 -0.000 0.000 0.292 90 V C 0.699 176.852 176.094 0.098 0.000 1.055 90 V CA -0.444 61.908 62.300 0.086 0.000 1.023 90 V CB 0.952 32.736 31.823 -0.065 0.000 0.992 90 V HN 0.624 nan 8.190 nan 0.000 0.480 91 H N 7.685 126.673 119.070 -0.136 0.000 3.094 91 H HA 0.006 4.562 4.556 -0.001 0.000 0.320 91 H C -1.393 173.818 175.328 -0.195 0.000 1.000 91 H CA -0.838 54.927 56.048 -0.472 0.000 1.413 91 H CB 1.537 30.878 29.762 -0.701 0.000 1.405 91 H HN 0.426 nan 8.280 nan 0.000 0.586 92 P HA -0.103 nan 4.420 nan 0.000 0.219 92 P C 0.539 177.795 177.300 -0.073 0.000 1.146 92 P CA 1.002 63.956 63.100 -0.244 0.000 0.808 92 P CB 0.374 31.920 31.700 -0.257 0.000 0.779 93 S N -1.878 113.865 115.700 0.073 0.000 2.574 93 S HA 0.093 4.563 4.470 -0.000 0.000 0.242 93 S C 0.173 174.880 174.600 0.177 0.000 0.982 93 S CA -0.622 57.670 58.200 0.154 0.000 0.977 93 S CB -0.877 62.427 63.200 0.173 0.000 0.814 93 S HN 0.089 nan 8.310 nan 0.000 0.464 94 Y N 3.980 124.320 120.300 0.067 0.000 2.632 94 Y HA 0.225 4.776 4.550 0.001 0.000 0.329 94 Y C 0.059 175.952 175.900 -0.011 0.000 1.174 94 Y CA -0.492 57.611 58.100 0.005 0.000 1.469 94 Y CB 0.121 38.576 38.460 -0.008 0.000 1.242 94 Y HN 0.091 nan 8.280 nan 0.000 0.540 95 N N 3.664 121.995 118.700 -0.616 0.000 2.476 95 N HA 0.080 4.820 4.740 -0.000 0.000 0.257 95 N C 0.270 175.235 175.510 -0.908 0.000 0.970 95 N CA 0.219 52.898 53.050 -0.619 0.000 0.938 95 N CB 1.242 39.558 38.487 -0.285 0.000 1.144 95 N HN 0.727 nan 8.380 nan 0.000 0.500 96 S N 2.956 118.126 115.700 -0.882 0.000 2.515 96 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 96 S C 1.108 175.536 174.600 -0.286 0.000 0.987 96 S CA 0.481 58.348 58.200 -0.555 0.000 0.936 96 S CB 0.053 63.122 63.200 -0.218 0.000 0.766 96 S HN 0.483 nan 8.310 nan 0.000 0.528 97 N N 1.983 120.518 118.700 -0.275 0.000 2.251 97 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 97 N C 1.906 177.266 175.510 -0.251 0.000 1.019 97 N CA 1.997 54.920 53.050 -0.213 0.000 0.862 97 N CB -0.641 37.746 38.487 -0.167 0.000 0.992 97 N HN 0.791 nan 8.380 nan 0.000 0.429 98 T N -1.589 112.812 114.554 -0.256 0.000 3.044 98 T HA 0.269 4.619 4.350 -0.000 0.000 0.250 98 T C 1.023 175.547 174.700 -0.293 0.000 1.081 98 T CA -0.081 61.861 62.100 -0.262 0.000 1.040 98 T CB 0.171 68.937 68.868 -0.171 0.000 0.962 98 T HN 0.169 nan 8.240 nan 0.000 0.506 99 L N -0.095 120.983 121.223 -0.242 0.000 4.496 99 L HA -0.171 4.169 4.340 -0.000 0.000 0.419 99 L C 0.128 177.034 176.870 0.060 0.000 1.139 99 L CA 0.169 54.972 54.840 -0.062 0.000 0.975 99 L CB -2.344 39.609 42.059 -0.177 0.000 2.099 99 L HN 0.402 nan 8.230 nan 0.000 0.818 100 N N 2.158 120.848 118.700 -0.017 0.000 2.483 100 N HA 0.111 4.851 4.740 -0.000 0.000 0.264 100 N C 0.747 176.313 175.510 0.094 0.000 1.197 100 N CA 0.742 53.818 53.050 0.043 0.000 0.927 100 N CB 0.283 38.770 38.487 -0.000 0.000 1.065 100 N HN 0.245 nan 8.380 nan 0.000 0.461 101 N N 1.086 119.841 118.700 0.091 0.000 2.816 101 N HA -0.214 4.526 4.740 -0.000 0.000 0.247 101 N C -1.339 174.151 175.510 -0.033 0.000 1.100 101 N CA 0.412 53.426 53.050 -0.061 0.000 0.687 101 N CB -1.192 37.213 38.487 -0.136 0.000 1.003 101 N HN 0.668 nan 8.380 nan 0.000 0.554 102 D N 1.428 121.858 120.400 0.050 0.000 2.498 102 D HA 0.433 5.073 4.640 -0.000 0.000 0.229 102 D C 0.008 176.210 176.300 -0.163 0.000 1.188 102 D CA 0.187 54.200 54.000 0.020 0.000 1.028 102 D CB -0.185 40.745 40.800 0.217 0.000 1.087 102 D HN 0.479 nan 8.370 nan 0.000 0.510 103 I N 2.963 123.365 120.570 -0.281 0.000 2.743 103 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 103 I C -1.616 174.449 176.117 -0.087 0.000 1.343 103 I CA -0.763 60.402 61.300 -0.225 0.000 1.038 103 I CB 1.287 39.015 38.000 -0.454 0.000 1.311 103 I HN 0.253 nan 8.210 nan 0.000 0.426 104 M N 6.761 126.407 119.600 0.077 0.000 2.569 104 M HA 0.631 5.111 4.480 -0.000 0.000 0.279 104 M C -2.287 174.180 176.300 0.279 0.000 1.253 104 M CA -0.803 54.632 55.300 0.225 0.000 0.867 104 M CB 2.456 35.123 32.600 0.111 0.000 1.727 104 M HN 0.406 nan 8.290 nan 0.000 0.467 105 L N 2.556 123.977 121.223 0.329 0.000 2.346 105 L HA 0.712 5.052 4.340 -0.000 0.000 0.274 105 L C -1.184 175.875 176.870 0.315 0.000 1.007 105 L CA -0.787 54.231 54.840 0.297 0.000 0.818 105 L CB 2.260 44.450 42.059 0.219 0.000 1.284 105 L HN 0.705 nan 8.230 nan 0.000 0.424 106 I N 2.754 123.490 120.570 0.275 0.000 2.447 106 I HA 0.328 4.497 4.170 -0.000 0.000 0.287 106 I C -0.321 175.736 176.117 -0.100 0.000 1.023 106 I CA -0.559 60.803 61.300 0.103 0.000 1.083 106 I CB 1.986 40.021 38.000 0.058 0.000 1.245 106 I HN 0.482 nan 8.210 nan 0.000 0.434 107 K N 6.911 127.040 120.400 -0.453 0.000 2.201 107 K HA 0.558 4.878 4.320 -0.000 0.000 0.278 107 K C -0.796 175.516 176.600 -0.480 0.000 1.027 107 K CA -0.548 55.165 56.287 -0.957 0.000 0.909 107 K CB 0.955 32.660 32.500 -1.324 0.000 1.062 107 K HN 0.546 nan 8.250 nan 0.000 0.465 108 L N 4.318 125.295 121.223 -0.411 0.000 2.418 108 L HA 0.188 4.528 4.340 -0.000 0.000 0.265 108 L C 1.498 178.248 176.870 -0.200 0.000 1.143 108 L CA -0.385 54.323 54.840 -0.220 0.000 0.809 108 L CB 0.778 42.750 42.059 -0.146 0.000 1.124 108 L HN 0.705 nan 8.230 nan 0.000 0.456 109 K N 0.520 120.845 120.400 -0.125 0.000 2.097 109 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 109 K C 0.380 176.931 176.600 -0.082 0.000 1.049 109 K CA 1.187 57.416 56.287 -0.096 0.000 0.933 109 K CB 0.086 32.549 32.500 -0.061 0.000 0.717 109 K HN 0.776 nan 8.250 nan 0.000 0.442 110 S N -0.722 114.936 115.700 -0.069 0.000 2.599 110 S HA 0.637 5.106 4.470 -0.000 0.000 0.287 110 S C -0.776 173.794 174.600 -0.049 0.000 1.105 110 S CA -1.272 56.897 58.200 -0.051 0.000 0.899 110 S CB 2.047 65.229 63.200 -0.030 0.000 1.100 110 S HN 0.169 nan 8.310 nan 0.000 0.482 111 A N 1.011 123.811 122.820 -0.033 0.000 2.425 111 A HA 0.674 4.994 4.320 -0.000 0.000 0.249 111 A C 0.722 178.303 177.584 -0.005 0.000 1.084 111 A CA -0.096 51.931 52.037 -0.016 0.000 0.781 111 A CB -0.548 18.453 19.000 0.002 0.000 1.019 111 A HN 1.484 nan 8.150 nan 0.000 0.490 112 A N 2.119 124.943 122.820 0.006 0.000 2.406 112 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 112 A C 0.633 178.225 177.584 0.013 0.000 1.082 112 A CA -0.050 51.995 52.037 0.012 0.000 0.786 112 A CB -0.014 19.003 19.000 0.028 0.000 1.029 112 A HN 0.990 nan 8.150 nan 0.000 0.495 113 S N 1.091 116.796 115.700 0.008 0.000 2.410 113 S HA 0.433 4.903 4.470 -0.000 0.000 0.304 113 S C -0.141 174.468 174.600 0.015 0.000 1.095 113 S CA -0.346 57.859 58.200 0.008 0.000 1.089 113 S CB 0.019 63.218 63.200 -0.002 0.000 0.968 113 S HN 0.475 nan 8.310 nan 0.000 0.480 114 L N 4.280 125.517 121.223 0.022 0.000 2.371 114 L HA 0.488 4.827 4.340 -0.000 0.000 0.272 114 L C 0.406 177.291 176.870 0.023 0.000 1.124 114 L CA -0.398 54.460 54.840 0.030 0.000 0.816 114 L CB 0.230 42.313 42.059 0.039 0.000 1.129 114 L HN 0.758 nan 8.230 nan 0.000 0.448 115 N N -1.451 117.265 118.700 0.026 0.000 3.378 115 N HA 0.127 4.867 4.740 -0.000 0.000 0.294 115 N C 0.213 175.737 175.510 0.024 0.000 1.544 115 N CA -0.240 52.822 53.050 0.020 0.000 0.872 115 N CB 0.519 39.012 38.487 0.011 0.000 1.670 115 N HN 0.338 nan 8.380 nan 0.000 0.551 116 S N -0.815 114.897 115.700 0.019 0.000 2.419 116 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 116 S C 1.223 175.835 174.600 0.020 0.000 1.016 116 S CA 0.717 58.930 58.200 0.022 0.000 0.974 116 S CB -0.431 62.779 63.200 0.016 0.000 0.786 116 S HN 0.567 nan 8.310 nan 0.000 0.492 117 R N 0.035 120.544 120.500 0.015 0.000 2.265 117 R HA 0.337 4.676 4.340 -0.000 0.000 0.194 117 R C -0.598 175.710 176.300 0.013 0.000 0.931 117 R CA 0.209 56.314 56.100 0.009 0.000 1.032 117 R CB 0.534 30.838 30.300 0.006 0.000 0.980 117 R HN 0.263 nan 8.270 nan 0.000 0.497 118 V N 1.168 121.096 119.914 0.025 0.000 2.409 118 V HA 0.672 4.791 4.120 -0.000 0.000 0.290 118 V C -0.724 175.404 176.094 0.056 0.000 1.017 118 V CA -0.768 61.556 62.300 0.039 0.000 0.841 118 V CB 1.416 33.260 31.823 0.035 0.000 1.003 118 V HN 0.202 nan 8.190 nan 0.000 0.426 119 A N 3.472 126.343 122.820 0.085 0.000 2.574 119 A HA 0.873 5.193 4.320 -0.000 0.000 0.297 119 A C -0.160 177.516 177.584 0.153 0.000 1.062 119 A CA -0.460 51.640 52.037 0.105 0.000 0.686 119 A CB 1.889 20.954 19.000 0.109 0.000 1.285 119 A HN 0.905 nan 8.150 nan 0.000 0.403 120 S N 0.386 116.160 115.700 0.123 0.000 2.614 120 S HA 0.642 5.112 4.470 -0.000 0.000 0.265 120 S C -0.077 174.581 174.600 0.097 0.000 1.303 120 S CA -0.267 58.005 58.200 0.120 0.000 1.000 120 S CB 0.893 64.142 63.200 0.081 0.000 0.935 120 S HN 1.222 nan 8.310 nan 0.000 0.551 121 I N 0.781 121.367 120.570 0.026 0.000 2.493 121 I HA 0.438 4.608 4.170 -0.000 0.000 0.298 121 I C -0.238 175.831 176.117 -0.080 0.000 0.998 121 I CA -0.298 60.926 61.300 -0.127 0.000 1.137 121 I CB 1.930 39.655 38.000 -0.458 0.000 1.310 121 I HN 0.747 nan 8.210 nan 0.000 0.445 122 S N 6.665 122.316 115.700 -0.082 0.000 2.548 122 S HA 0.465 4.935 4.470 -0.000 0.000 0.277 122 S C -0.092 174.478 174.600 -0.050 0.000 1.315 122 S CA -0.578 57.592 58.200 -0.049 0.000 1.050 122 S CB 0.305 63.480 63.200 -0.041 0.000 0.918 122 S HN 0.456 nan 8.310 nan 0.000 0.497 123 L N 4.598 125.806 121.223 -0.025 0.000 2.467 123 L HA 0.271 4.611 4.340 -0.000 0.000 0.270 123 L C -1.774 175.089 176.870 -0.010 0.000 1.205 123 L CA -1.690 53.145 54.840 -0.008 0.000 0.828 123 L CB -0.131 41.930 42.059 0.004 0.000 1.101 123 L HN 0.370 nan 8.230 nan 0.000 0.479 124 P HA 0.131 nan 4.420 nan 0.000 0.275 124 P C -0.579 176.717 177.300 -0.006 0.000 1.228 124 P CA -0.364 62.730 63.100 -0.010 0.000 0.786 124 P CB 0.832 32.529 31.700 -0.005 0.000 0.927 128 c N 2.260 120.832 118.600 -0.046 0.000 2.652 128 c HA 0.716 5.286 4.570 -0.000 0.000 0.412 128 c C 1.404 175.434 174.090 -0.100 0.000 1.294 128 c CA -0.164 56.123 56.329 -0.069 0.000 2.127 128 c CB -0.553 41.919 42.510 -0.064 0.000 2.691 128 c HN 0.996 nan 8.230 nan 0.000 0.615 129 A N 3.337 126.063 122.820 -0.157 0.000 2.302 129 A HA 0.636 4.956 4.320 -0.000 0.000 0.285 129 A C 0.326 177.792 177.584 -0.197 0.000 1.105 129 A CA -0.106 51.824 52.037 -0.179 0.000 0.816 129 A CB 0.387 19.256 19.000 -0.218 0.000 1.067 129 A HN 0.889 nan 8.150 nan 0.000 0.489 133 G N 0.750 109.507 108.800 -0.071 0.000 2.284 133 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 133 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 133 G C 0.533 175.395 174.900 -0.063 0.000 1.009 133 G CA 0.484 45.550 45.100 -0.057 0.000 0.625 133 G HN 1.805 nan 8.290 nan 0.000 0.501 134 T N 3.572 118.076 114.554 -0.083 0.000 2.902 134 T HA 0.428 4.778 4.350 -0.000 0.000 0.301 134 T C 0.223 174.876 174.700 -0.078 0.000 1.012 134 T CA 0.258 62.309 62.100 -0.082 0.000 1.151 134 T CB 1.262 70.064 68.868 -0.110 0.000 0.946 134 T HN 0.315 nan 8.240 nan 0.000 0.542 135 Q N 1.438 121.207 119.800 -0.051 0.000 2.261 135 Q HA 0.415 4.755 4.340 -0.000 0.000 0.252 135 Q C -0.404 175.575 176.000 -0.035 0.000 0.915 135 Q CA -0.171 55.611 55.803 -0.035 0.000 0.915 135 Q CB 1.250 29.985 28.738 -0.005 0.000 1.204 135 Q HN 0.768 nan 8.270 nan 0.000 0.421 136 c N 1.583 120.163 118.600 -0.032 0.000 3.154 136 c HA 0.632 5.202 4.570 -0.000 0.000 0.312 136 c C -0.665 173.427 174.090 0.004 0.000 1.349 136 c CA -0.865 55.447 56.329 -0.029 0.000 1.518 136 c CB 1.527 43.999 42.510 -0.064 0.000 1.934 136 c HN 0.756 nan 8.230 nan 0.000 0.462 137 L N 1.988 123.222 121.223 0.017 0.000 2.305 137 L HA 0.727 5.067 4.340 -0.000 0.000 0.284 137 L C -0.876 176.005 176.870 0.019 0.000 1.013 137 L CA -0.013 54.852 54.840 0.042 0.000 0.819 137 L CB 0.489 42.596 42.059 0.080 0.000 1.227 137 L HN 0.570 nan 8.230 nan 0.000 0.417 138 I N 4.012 124.579 120.570 -0.006 0.000 2.460 138 I HA 0.664 4.834 4.170 -0.000 0.000 0.298 138 I C -0.201 175.889 176.117 -0.045 0.000 0.989 138 I CA -0.255 61.036 61.300 -0.015 0.000 1.173 138 I CB 1.952 39.942 38.000 -0.017 0.000 1.338 138 I HN 0.721 nan 8.210 nan 0.000 0.456 139 S N 3.093 118.761 115.700 -0.053 0.000 2.564 139 S HA 1.001 5.471 4.470 -0.000 0.000 0.274 139 S C -0.568 173.927 174.600 -0.175 0.000 1.124 139 S CA -0.712 57.387 58.200 -0.169 0.000 0.869 139 S CB 2.310 65.370 63.200 -0.232 0.000 1.105 139 S HN 1.153 nan 8.310 nan 0.000 0.472 140 G N -0.099 108.512 108.800 -0.315 0.000 2.328 140 G HA2 0.396 4.356 3.960 -0.000 0.000 0.295 140 G HA3 0.396 4.356 3.960 -0.000 0.000 0.295 140 G C -1.349 173.358 174.900 -0.321 0.000 1.413 140 G CA -0.810 44.135 45.100 -0.258 0.000 0.817 140 G HN 0.645 nan 8.290 nan 0.000 0.546 141 W N 1.219 122.497 121.300 -0.036 0.000 3.194 141 W HA 0.386 5.046 4.660 -0.001 0.000 0.408 141 W C 1.070 177.632 176.519 0.072 0.000 1.072 141 W CA -0.107 57.185 57.345 -0.089 0.000 1.953 141 W CB 0.848 30.078 29.460 -0.382 0.000 1.091 141 W HN 0.797 nan 8.180 nan 0.000 0.699 142 G N 1.195 110.168 108.800 0.287 0.000 2.653 142 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.265 142 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.265 142 G C 0.040 174.975 174.900 0.057 0.000 1.237 142 G CA -0.412 44.869 45.100 0.301 0.000 0.946 142 G HN -0.015 nan 8.290 nan 0.000 0.522 143 N N -1.080 117.484 118.700 -0.228 0.000 2.294 143 N HA -0.012 4.727 4.740 -0.000 0.000 0.248 143 N C 1.443 176.812 175.510 -0.235 0.000 1.242 143 N CA 0.973 53.660 53.050 -0.605 0.000 0.848 143 N CB 0.779 38.900 38.487 -0.610 0.000 1.084 143 N HN 0.479 nan 8.380 nan 0.000 0.457 144 T N -1.211 113.215 114.554 -0.212 0.000 3.044 144 T HA 0.267 4.616 4.350 -0.000 0.000 0.260 144 T C -0.032 174.625 174.700 -0.071 0.000 1.019 144 T CA -0.136 61.906 62.100 -0.098 0.000 0.921 144 T CB 0.155 68.984 68.868 -0.064 0.000 1.053 144 T HN 0.199 nan 8.240 nan 0.000 0.533 145 K N 1.861 122.207 120.400 -0.091 0.000 2.270 145 K HA 0.476 4.795 4.320 -0.000 0.000 0.255 145 K C 0.932 177.512 176.600 -0.034 0.000 0.936 145 K CA -0.299 55.958 56.287 -0.051 0.000 0.809 145 K CB 2.000 34.470 32.500 -0.050 0.000 1.131 145 K HN 0.203 nan 8.250 nan 0.000 0.427 146 S N 0.086 115.779 115.700 -0.011 0.000 2.406 146 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 146 S C 0.499 175.104 174.600 0.008 0.000 1.020 146 S CA 0.225 58.428 58.200 0.004 0.000 0.965 146 S CB 0.085 63.293 63.200 0.012 0.000 0.798 146 S HN 0.435 nan 8.310 nan 0.000 0.488 147 S N 0.577 116.278 115.700 0.003 0.000 2.672 147 S HA 0.732 5.202 4.470 -0.000 0.000 0.291 147 S C 0.016 174.618 174.600 0.004 0.000 1.145 147 S CA -0.364 57.841 58.200 0.008 0.000 1.013 147 S CB 1.368 64.575 63.200 0.011 0.000 1.017 147 S HN 1.089 nan 8.310 nan 0.000 0.487 148 G N 1.899 110.704 108.800 0.007 0.000 2.592 148 G HA2 0.195 4.155 3.960 -0.000 0.000 0.684 148 G HA3 0.195 4.155 3.960 -0.000 0.000 0.684 148 G C -0.759 174.135 174.900 -0.009 0.000 1.291 148 G CA -0.468 44.636 45.100 0.007 0.000 0.891 148 G HN 1.286 nan 8.290 nan 0.000 0.544 149 T N -2.532 112.022 114.554 -0.002 0.000 2.937 149 T HA 0.763 5.113 4.350 -0.000 0.000 0.297 149 T C -0.434 174.258 174.700 -0.014 0.000 0.991 149 T CA 0.144 62.233 62.100 -0.019 0.000 0.990 149 T CB 1.784 70.713 68.868 0.102 0.000 0.991 149 T HN 2.061 nan 8.240 nan 0.000 0.440 150 S N 2.416 118.041 115.700 -0.124 0.000 2.706 150 S HA 0.512 4.981 4.470 -0.000 0.000 0.270 150 S C -1.757 172.769 174.600 -0.123 0.000 1.163 150 S CA -0.736 57.443 58.200 -0.035 0.000 1.042 150 S CB 0.476 63.669 63.200 -0.012 0.000 1.079 150 S HN 0.615 nan 8.310 nan 0.000 0.474 151 Y N 4.990 125.323 120.300 0.055 0.000 2.326 151 Y HA 0.473 5.023 4.550 -0.001 0.000 0.337 151 Y C -1.624 174.319 175.900 0.072 0.000 1.023 151 Y CA -1.631 56.512 58.100 0.072 0.000 1.143 151 Y CB 0.997 39.505 38.460 0.081 0.000 1.183 151 Y HN 0.500 nan 8.280 nan 0.000 0.485 152 P HA 0.107 nan 4.420 nan 0.000 0.277 152 P C -0.397 177.034 177.300 0.218 0.000 1.240 152 P CA -0.225 62.974 63.100 0.164 0.000 0.798 152 P CB 1.656 33.427 31.700 0.118 0.000 0.979 153 D N -0.171 120.330 120.400 0.169 0.000 2.271 153 D HA 0.018 4.658 4.640 -0.000 0.000 0.206 153 D C 0.853 177.311 176.300 0.263 0.000 0.967 153 D CA 0.811 54.900 54.000 0.149 0.000 0.867 153 D CB 0.309 41.159 40.800 0.083 0.000 0.960 153 D HN 0.273 nan 8.370 nan 0.000 0.509 154 V N -0.758 119.318 119.914 0.270 0.000 2.850 154 V HA 0.455 4.575 4.120 -0.000 0.000 0.315 154 V C -0.049 176.106 176.094 0.102 0.000 1.064 154 V CA -1.313 61.148 62.300 0.268 0.000 0.979 154 V CB 1.985 33.877 31.823 0.115 0.000 1.039 154 V HN -0.155 nan 8.190 nan 0.000 0.452 155 L N 3.163 124.307 121.223 -0.130 0.000 2.455 155 L HA 0.414 4.754 4.340 -0.000 0.000 0.272 155 L C 0.176 176.787 176.870 -0.432 0.000 1.174 155 L CA 0.621 55.044 54.840 -0.695 0.000 0.869 155 L CB -0.008 41.584 42.059 -0.777 0.000 1.130 155 L HN 0.733 nan 8.230 nan 0.000 0.474 156 K N 4.155 124.281 120.400 -0.456 0.000 2.156 156 K HA 0.514 4.834 4.320 -0.000 0.000 0.254 156 K C -1.048 175.302 176.600 -0.417 0.000 0.950 156 K CA -0.417 55.658 56.287 -0.354 0.000 0.849 156 K CB 1.662 34.027 32.500 -0.225 0.000 1.100 156 K HN 0.591 nan 8.250 nan 0.000 0.434 157 c N 1.895 120.150 118.600 -0.574 0.000 2.707 157 c HA 0.677 5.246 4.570 -0.000 0.000 0.313 157 c C -0.895 172.901 174.090 -0.490 0.000 1.209 157 c CA -0.821 55.147 56.329 -0.601 0.000 1.635 157 c CB 1.279 43.245 42.510 -0.906 0.000 2.206 157 c HN 0.758 nan 8.230 nan 0.000 0.485 158 L N 2.991 124.123 121.223 -0.151 0.000 2.464 158 L HA 0.563 4.903 4.340 -0.000 0.000 0.266 158 L C -1.044 175.913 176.870 0.145 0.000 0.965 158 L CA -0.180 54.706 54.840 0.075 0.000 0.833 158 L CB 1.237 43.345 42.059 0.082 0.000 1.296 158 L HN 0.459 nan 8.230 nan 0.000 0.405 159 K N 3.808 124.355 120.400 0.244 0.000 2.234 159 K HA 0.849 5.169 4.320 -0.000 0.000 0.282 159 K C -0.818 175.893 176.600 0.185 0.000 1.039 159 K CA -0.203 56.192 56.287 0.180 0.000 0.928 159 K CB 1.566 34.170 32.500 0.174 0.000 1.039 159 K HN 0.774 nan 8.250 nan 0.000 0.470 160 A N 4.825 127.685 122.820 0.067 0.000 2.547 160 A HA 0.614 4.934 4.320 -0.000 0.000 0.297 160 A C -2.787 174.722 177.584 -0.127 0.000 1.056 160 A CA -1.364 50.633 52.037 -0.067 0.000 0.688 160 A CB 1.899 20.838 19.000 -0.100 0.000 1.282 160 A HN 0.378 nan 8.150 nan 0.000 0.400 161 P HA 0.505 nan 4.420 nan 0.000 0.284 161 P C -0.543 176.675 177.300 -0.137 0.000 1.258 161 P CA -0.345 62.666 63.100 -0.148 0.000 0.824 161 P CB 0.869 32.487 31.700 -0.137 0.000 1.038 162 I N 1.979 122.482 120.570 -0.111 0.000 2.556 162 I HA 0.028 4.198 4.170 -0.000 0.000 0.284 162 I C 0.752 176.838 176.117 -0.051 0.000 1.114 162 I CA -0.233 61.017 61.300 -0.083 0.000 1.418 162 I CB 0.081 37.942 38.000 -0.233 0.000 1.394 162 I HN 0.110 nan 8.210 nan 0.000 0.552 163 L N 5.375 126.608 121.223 0.016 0.000 2.399 163 L HA 0.281 4.621 4.340 -0.000 0.000 0.265 163 L C 0.556 177.442 176.870 0.026 0.000 1.089 163 L CA -0.153 54.696 54.840 0.015 0.000 0.802 163 L CB 1.317 43.402 42.059 0.042 0.000 1.180 163 L HN 0.689 nan 8.230 nan 0.000 0.454 164 S N -0.182 115.527 115.700 0.016 0.000 2.568 164 S HA -0.008 4.462 4.470 -0.000 0.000 0.282 164 S C 0.880 175.505 174.600 0.043 0.000 1.338 164 S CA -0.276 57.935 58.200 0.018 0.000 1.045 164 S CB 0.379 63.586 63.200 0.011 0.000 0.873 164 S HN 0.660 nan 8.310 nan 0.000 0.516 165 D N 1.978 122.404 120.400 0.043 0.000 2.158 165 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 165 D C 2.085 178.420 176.300 0.058 0.000 0.995 165 D CA 1.984 56.020 54.000 0.060 0.000 0.846 165 D CB -0.168 40.661 40.800 0.049 0.000 0.941 165 D HN 0.697 nan 8.370 nan 0.000 0.456 166 S N -0.971 114.754 115.700 0.041 0.000 2.355 166 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 166 S C 2.169 176.793 174.600 0.039 0.000 1.031 166 S CA 1.179 59.401 58.200 0.037 0.000 0.993 166 S CB -0.558 62.656 63.200 0.025 0.000 0.859 166 S HN 0.137 nan 8.310 nan 0.000 0.453 167 S N 0.944 116.665 115.700 0.035 0.000 2.370 167 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 167 S C 2.173 176.802 174.600 0.047 0.000 1.033 167 S CA 1.074 59.292 58.200 0.030 0.000 1.011 167 S CB -1.050 62.166 63.200 0.027 0.000 0.852 167 S HN 0.720 nan 8.310 nan 0.000 0.457 168 c N 1.989 120.636 118.600 0.078 0.000 2.413 168 c HA -0.068 4.502 4.570 -0.000 0.000 0.277 168 c C 2.596 176.779 174.090 0.157 0.000 1.228 168 c CA 1.037 57.444 56.329 0.130 0.000 1.731 168 c CB -1.062 41.527 42.510 0.132 0.000 2.042 168 c HN 0.541 nan 8.230 nan 0.000 0.468 169 K N 0.229 120.700 120.400 0.118 0.000 2.147 169 K HA -0.088 4.231 4.320 -0.000 0.000 0.205 169 K C 2.169 178.825 176.600 0.093 0.000 1.049 169 K CA 1.706 58.065 56.287 0.120 0.000 0.936 169 K CB -0.148 32.404 32.500 0.087 0.000 0.722 169 K HN 0.454 nan 8.250 nan 0.000 0.446 170 S N 0.534 116.266 115.700 0.054 0.000 2.428 170 S HA -0.045 4.424 4.470 -0.000 0.000 0.230 170 S C 1.965 176.553 174.600 -0.021 0.000 1.014 170 S CA 0.890 59.103 58.200 0.020 0.000 0.957 170 S CB 0.054 63.259 63.200 0.009 0.000 0.784 170 S HN 0.393 nan 8.310 nan 0.000 0.499 171 A N 0.235 123.022 122.820 -0.055 0.000 1.929 171 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 171 A C 0.413 177.757 177.584 -0.401 0.000 1.176 171 A CA 0.942 52.828 52.037 -0.253 0.000 0.628 171 A CB -0.291 18.520 19.000 -0.316 0.000 0.816 171 A HN 0.523 nan 8.150 nan 0.000 0.444 172 Y N -0.457 119.876 120.300 0.056 0.000 2.658 172 Y HA 0.338 4.887 4.550 -0.002 0.000 0.362 172 Y C -2.716 173.243 175.900 0.099 0.000 1.017 172 Y CA -3.232 54.931 58.100 0.105 0.000 1.134 172 Y CB 0.330 38.889 38.460 0.166 0.000 1.144 172 Y HN 0.107 nan 8.280 nan 0.000 0.655 173 P HA 0.071 nan 4.420 nan 0.000 0.261 173 P C 1.042 178.418 177.300 0.127 0.000 1.183 173 P CA 1.555 64.726 63.100 0.118 0.000 0.761 173 P CB 0.675 32.417 31.700 0.070 0.000 0.785 174 G N 3.133 111.998 108.800 0.108 0.000 2.179 174 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 174 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 174 G C 0.719 175.672 174.900 0.088 0.000 0.977 174 G CA 0.265 45.414 45.100 0.081 0.000 0.641 174 G HN 0.562 nan 8.290 nan 0.000 0.533 175 Q N -0.803 119.086 119.800 0.148 0.000 2.245 175 Q HA 0.381 4.721 4.340 -0.000 0.000 0.236 175 Q C 0.658 176.778 176.000 0.200 0.000 0.842 175 Q CA -0.071 55.823 55.803 0.152 0.000 0.945 175 Q CB 1.062 29.940 28.738 0.234 0.000 1.122 175 Q HN 0.500 nan 8.270 nan 0.000 0.506 176 I N 2.470 123.154 120.570 0.191 0.000 2.315 176 I HA 0.174 4.343 4.170 -0.000 0.000 0.291 176 I C 0.805 176.993 176.117 0.120 0.000 1.006 176 I CA 0.019 61.420 61.300 0.169 0.000 1.265 176 I CB 0.748 38.839 38.000 0.151 0.000 1.387 176 I HN 0.076 nan 8.210 nan 0.000 0.475 177 T N 1.507 116.129 114.554 0.114 0.000 2.893 177 T HA 0.247 4.597 4.350 -0.000 0.000 0.279 177 T C 1.174 175.923 174.700 0.083 0.000 0.991 177 T CA -0.232 61.918 62.100 0.083 0.000 0.950 177 T CB 1.177 70.087 68.868 0.070 0.000 1.223 177 T HN 0.561 nan 8.240 nan 0.000 0.585 178 S N -0.053 115.682 115.700 0.059 0.000 2.603 178 S HA 0.002 4.472 4.470 -0.000 0.000 0.229 178 S C 0.878 175.513 174.600 0.060 0.000 0.972 178 S CA -0.054 58.177 58.200 0.051 0.000 0.935 178 S CB -0.621 62.591 63.200 0.020 0.000 0.769 178 S HN 0.683 nan 8.310 nan 0.000 0.536 179 N N 0.740 119.491 118.700 0.085 0.000 2.214 179 N HA 0.378 5.118 4.740 -0.000 0.000 0.214 179 N C -0.453 175.167 175.510 0.184 0.000 1.132 179 N CA 0.208 53.335 53.050 0.128 0.000 0.856 179 N CB 0.384 38.965 38.487 0.156 0.000 1.020 179 N HN 0.507 nan 8.380 nan 0.000 0.509 180 M N 0.385 120.080 119.600 0.158 0.000 2.591 180 M HA 0.474 4.954 4.480 -0.000 0.000 0.306 180 M C -1.214 175.198 176.300 0.186 0.000 1.190 180 M CA -1.038 54.329 55.300 0.112 0.000 0.889 180 M CB 2.544 35.193 32.600 0.082 0.000 1.728 180 M HN -0.050 nan 8.290 nan 0.000 0.458 181 F N -0.694 119.295 119.950 0.064 0.000 2.626 181 F HA 0.834 5.361 4.527 -0.001 0.000 0.311 181 F C -1.595 174.253 175.800 0.079 0.000 1.088 181 F CA -1.292 56.744 58.000 0.060 0.000 0.949 181 F CB 0.866 39.901 39.000 0.058 0.000 1.322 181 F HN 0.498 nan 8.300 nan 0.000 0.461 182 c N 2.201 120.992 118.600 0.319 0.000 2.376 182 c HA 0.923 5.493 4.570 -0.000 0.000 0.335 182 c C -0.002 174.305 174.090 0.362 0.000 1.229 182 c CA -0.131 56.328 56.329 0.217 0.000 1.867 182 c CB 0.536 43.130 42.510 0.140 0.000 2.319 182 c HN 1.045 nan 8.230 nan 0.000 0.515 183 A N 2.704 125.721 122.820 0.328 0.000 2.569 183 A HA 0.649 4.969 4.320 -0.000 0.000 0.282 183 A C -1.450 176.179 177.584 0.075 0.000 1.165 183 A CA -0.338 51.794 52.037 0.159 0.000 0.747 183 A CB 0.250 19.276 19.000 0.043 0.000 1.215 183 A HN 0.797 nan 8.150 nan 0.000 0.431 184 Y N 2.874 123.209 120.300 0.058 0.000 2.341 184 Y HA 0.302 4.852 4.550 0.000 0.000 0.340 184 Y C 1.366 177.284 175.900 0.029 0.000 0.997 184 Y CA -0.626 57.497 58.100 0.038 0.000 1.149 184 Y CB 1.190 39.669 38.460 0.032 0.000 1.171 184 Y HN 0.638 nan 8.280 nan 0.000 0.494 185 L N 2.230 123.531 121.223 0.130 0.000 2.127 185 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 185 L C 2.233 179.150 176.870 0.078 0.000 1.089 185 L CA 1.391 56.276 54.840 0.074 0.000 0.757 185 L CB -0.202 41.882 42.059 0.042 0.000 0.899 185 L HN 0.760 nan 8.230 nan 0.000 0.434 186 E N 1.151 121.416 120.200 0.108 0.000 2.409 186 E HA -0.044 4.306 4.350 -0.000 0.000 0.198 186 E C 0.924 177.562 176.600 0.062 0.000 1.024 186 E CA 0.797 57.239 56.400 0.070 0.000 0.861 186 E CB -0.325 29.407 29.700 0.055 0.000 0.788 186 E HN 0.353 nan 8.360 nan 0.000 0.521 187 G N 2.137 110.999 108.800 0.103 0.000 3.285 187 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.685 187 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.685 187 G C -0.670 174.263 174.900 0.055 0.000 0.938 187 G CA -0.070 45.081 45.100 0.085 0.000 0.778 187 G HN 0.243 nan 8.290 nan 0.000 0.515 188 K N 0.702 121.138 120.400 0.060 0.000 7.008 188 K HA -0.082 4.238 4.320 -0.000 0.000 0.643 188 K C -0.278 176.436 176.600 0.191 0.000 2.544 188 K CA 1.589 57.940 56.287 0.106 0.000 1.902 188 K CB -0.027 32.535 32.500 0.103 0.000 1.909 188 K HN 1.007 nan 8.250 nan 0.000 0.285 189 D N -0.535 119.952 120.400 0.145 0.000 2.755 189 D HA 0.164 4.804 4.640 -0.000 0.000 0.277 189 D C -0.851 175.520 176.300 0.118 0.000 1.261 189 D CA 0.102 54.189 54.000 0.145 0.000 0.759 189 D CB 1.299 42.166 40.800 0.111 0.000 1.279 189 D HN 0.404 nan 8.370 nan 0.000 0.420 190 S N -0.414 115.369 115.700 0.138 0.000 2.634 190 S HA 0.715 5.185 4.470 -0.000 0.000 0.261 190 S C 0.263 174.907 174.600 0.073 0.000 1.271 190 S CA -0.342 57.927 58.200 0.115 0.000 0.985 190 S CB 1.443 64.749 63.200 0.175 0.000 0.968 190 S HN 0.692 nan 8.310 nan 0.000 0.568 191 c N -0.600 118.045 118.600 0.076 0.000 3.272 191 c HA 0.408 4.978 4.570 -0.000 0.000 0.363 191 c C -1.401 172.760 174.090 0.117 0.000 1.514 191 c CA -0.615 55.756 56.329 0.070 0.000 1.185 191 c CB 0.962 43.489 42.510 0.029 0.000 1.716 191 c HN 0.949 nan 8.230 nan 0.000 0.440 192 Q N 0.748 120.628 119.800 0.133 0.000 2.286 192 Q HA 0.367 4.707 4.340 -0.000 0.000 0.290 192 Q C 0.986 177.181 176.000 0.325 0.000 1.049 192 Q CA 1.494 57.428 55.803 0.219 0.000 0.923 192 Q CB 0.110 28.998 28.738 0.249 0.000 1.183 192 Q HN 1.568 nan 8.270 nan 0.000 0.383 193 G N 3.217 112.218 108.800 0.334 0.000 2.213 193 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.226 193 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.226 193 G C 0.389 175.524 174.900 0.392 0.000 0.992 193 G CA 0.116 45.464 45.100 0.413 0.000 0.632 193 G HN 0.572 nan 8.290 nan 0.000 0.511 194 D N 0.891 121.458 120.400 0.277 0.000 2.354 194 D HA 0.217 4.857 4.640 -0.000 0.000 0.209 194 D C 1.328 177.740 176.300 0.186 0.000 1.015 194 D CA 0.570 54.705 54.000 0.225 0.000 0.867 194 D CB 0.235 41.132 40.800 0.163 0.000 0.933 194 D HN 0.331 nan 8.370 nan 0.000 0.520 195 S N -0.576 115.234 115.700 0.183 0.000 2.558 195 S HA 0.289 4.759 4.470 -0.000 0.000 0.291 195 S C 1.545 176.165 174.600 0.032 0.000 1.306 195 S CA 0.897 59.184 58.200 0.145 0.000 1.056 195 S CB 0.943 64.283 63.200 0.233 0.000 0.836 195 S HN 0.475 nan 8.310 nan 0.000 0.504 196 G N 2.013 110.816 108.800 0.005 0.000 2.225 196 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.254 196 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.254 196 G C 0.425 175.358 174.900 0.056 0.000 0.988 196 G CA 0.016 45.102 45.100 -0.023 0.000 0.625 196 G HN 1.116 nan 8.290 nan 0.000 0.527 197 G N 0.607 109.469 108.800 0.102 0.000 2.580 197 G HA2 0.645 4.604 3.960 -0.000 0.000 0.278 197 G HA3 0.645 4.604 3.960 -0.000 0.000 0.278 197 G C -2.201 172.784 174.900 0.141 0.000 1.212 197 G CA -0.440 44.737 45.100 0.128 0.000 0.939 197 G HN 0.317 nan 8.290 nan 0.000 0.513 198 P HA 0.333 nan 4.420 nan 0.000 0.288 198 P C -0.767 176.595 177.300 0.103 0.000 1.267 198 P CA -0.442 62.748 63.100 0.151 0.000 0.815 198 P CB 1.878 33.738 31.700 0.267 0.000 0.989 199 V N 3.798 123.751 119.914 0.065 0.000 2.326 199 V HA 0.219 4.339 4.120 -0.000 0.000 0.281 199 V C 0.273 176.373 176.094 0.010 0.000 1.015 199 V CA -0.685 61.618 62.300 0.005 0.000 0.823 199 V CB 1.681 33.474 31.823 -0.049 0.000 1.009 199 V HN 0.261 nan 8.190 nan 0.000 0.436 200 V N 4.269 124.180 119.914 -0.004 0.000 2.398 200 V HA 0.442 4.562 4.120 -0.000 0.000 0.286 200 V C -0.154 175.918 176.094 -0.037 0.000 1.026 200 V CA -0.277 61.992 62.300 -0.052 0.000 0.868 200 V CB 1.562 33.333 31.823 -0.087 0.000 0.982 200 V HN 0.998 nan 8.190 nan 0.000 0.443 201 c N 2.809 121.376 118.600 -0.056 0.000 2.364 201 c HA 0.517 5.087 4.570 -0.000 0.000 0.324 201 c C 0.912 174.971 174.090 -0.052 0.000 1.234 201 c CA -0.847 55.449 56.329 -0.055 0.000 1.417 201 c CB 0.481 42.941 42.510 -0.085 0.000 2.101 201 c HN 1.011 nan 8.230 nan 0.000 0.466 202 S N 1.349 117.028 115.700 -0.035 0.000 3.549 202 S HA -0.124 4.346 4.470 -0.000 0.000 0.366 202 S C 1.250 175.830 174.600 -0.033 0.000 1.012 202 S CA 1.598 59.780 58.200 -0.029 0.000 1.141 202 S CB -1.543 61.637 63.200 -0.034 0.000 0.910 202 S HN 2.446 nan 8.310 nan 0.000 0.471 203 G N -0.904 107.874 108.800 -0.037 0.000 2.162 203 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 203 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 203 G C 0.032 174.881 174.900 -0.084 0.000 0.976 203 G CA 0.876 45.946 45.100 -0.051 0.000 0.655 203 G HN 0.585 nan 8.290 nan 0.000 0.533 210 Q N 2.597 122.419 119.800 0.035 0.000 2.350 210 Q HA 0.512 4.852 4.340 -0.000 0.000 0.225 210 Q C 0.519 176.691 176.000 0.288 0.000 0.878 210 Q CA 0.767 56.619 55.803 0.083 0.000 0.935 210 Q CB 1.957 30.667 28.738 -0.048 0.000 1.099 210 Q HN 0.779 nan 8.270 nan 0.000 0.527 211 G N 0.271 109.247 108.800 0.293 0.000 2.690 211 G HA2 0.668 4.627 3.960 -0.000 0.000 0.293 211 G HA3 0.668 4.627 3.960 -0.000 0.000 0.293 211 G C -1.406 173.609 174.900 0.193 0.000 1.399 211 G CA -0.539 44.775 45.100 0.356 0.000 0.890 211 G HN 0.014 nan 8.290 nan 0.000 0.485 212 I N 0.933 121.607 120.570 0.175 0.000 2.466 212 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 212 I C 0.055 176.294 176.117 0.204 0.000 1.026 212 I CA -1.056 60.338 61.300 0.158 0.000 1.078 212 I CB 2.332 40.390 38.000 0.096 0.000 1.249 212 I HN 0.169 nan 8.210 nan 0.000 0.429 213 V N 5.162 125.227 119.914 0.251 0.000 2.509 213 V HA -0.045 4.075 4.120 -0.000 0.000 0.297 213 V C 0.842 176.970 176.094 0.057 0.000 1.014 213 V CA 0.791 63.198 62.300 0.179 0.000 1.127 213 V CB 0.742 32.687 31.823 0.203 0.000 0.925 213 V HN 0.979 nan 8.190 nan 0.000 0.480 214 S N 4.896 120.532 115.700 -0.107 0.000 3.334 214 S HA 0.358 4.828 4.470 -0.000 0.000 0.224 214 S C -0.043 174.672 174.600 0.191 0.000 0.959 214 S CA 0.037 58.308 58.200 0.119 0.000 0.815 214 S CB 0.553 63.818 63.200 0.108 0.000 0.861 214 S HN 0.893 nan 8.310 nan 0.000 0.596 215 W N 0.055 121.204 121.300 -0.251 0.000 2.959 215 W HA 0.649 5.309 4.660 -0.001 0.000 0.358 215 W C -0.632 175.730 176.519 -0.263 0.000 1.228 215 W CA -0.558 56.647 57.345 -0.233 0.000 1.183 215 W CB 0.413 29.731 29.460 -0.236 0.000 1.467 215 W HN 0.568 nan 8.180 nan 0.000 0.578 216 G N 0.315 109.223 108.800 0.180 0.000 2.547 216 G HA2 0.421 4.381 3.960 -0.000 0.000 0.291 216 G HA3 0.421 4.381 3.960 -0.000 0.000 0.291 216 G C -2.038 173.031 174.900 0.281 0.000 1.471 216 G CA -0.474 44.636 45.100 0.016 0.000 0.798 216 G HN 0.603 nan 8.290 nan 0.000 0.504 220 c N 1.134 119.771 118.600 0.062 0.000 2.987 220 c HA 0.792 5.362 4.570 -0.000 0.000 0.262 220 c C -0.394 173.727 174.090 0.052 0.000 1.531 220 c CA -0.741 55.621 56.329 0.054 0.000 1.571 220 c CB -1.358 41.176 42.510 0.040 0.000 2.381 220 c HN 0.614 nan 8.230 nan 0.000 0.519 221 Q N 1.195 121.025 119.800 0.049 0.000 2.944 221 Q HA 0.123 4.463 4.340 -0.000 0.000 0.247 221 Q C -1.252 174.766 176.000 0.030 0.000 0.985 221 Q CA -0.462 55.362 55.803 0.035 0.000 0.872 221 Q CB 0.528 29.286 28.738 0.033 0.000 2.052 221 Q HN 0.534 nan 8.270 nan 0.000 0.515 222 K N 1.785 122.197 120.400 0.019 0.000 2.401 222 K HA 0.214 4.534 4.320 -0.000 0.000 0.278 222 K C 0.162 176.757 176.600 -0.010 0.000 1.018 222 K CA 0.307 56.603 56.287 0.015 0.000 0.981 222 K CB 0.232 32.740 32.500 0.012 0.000 0.933 222 K HN 0.659 nan 8.250 nan 0.000 0.477 223 N N 0.956 119.647 118.700 -0.014 0.000 2.878 223 N HA -0.133 4.607 4.740 -0.000 0.000 0.247 223 N C -1.016 174.410 175.510 -0.140 0.000 1.021 223 N CA 0.846 53.858 53.050 -0.062 0.000 0.873 223 N CB -0.461 37.987 38.487 -0.065 0.000 1.128 223 N HN 0.661 nan 8.380 nan 0.000 0.571 224 K N 0.364 120.713 120.400 -0.086 0.000 2.842 224 K HA 0.304 4.624 4.320 -0.000 0.000 0.176 224 K C -2.436 174.200 176.600 0.060 0.000 1.080 224 K CA -1.108 55.116 56.287 -0.106 0.000 0.954 224 K CB 1.928 34.408 32.500 -0.033 0.000 1.203 224 K HN 0.140 nan 8.250 nan 0.000 0.611 225 P HA 0.037 nan 4.420 nan 0.000 0.272 225 P C 0.475 177.813 177.300 0.063 0.000 1.230 225 P CA -0.108 63.054 63.100 0.104 0.000 0.788 225 P CB 0.825 32.581 31.700 0.093 0.000 0.949 226 G N 0.432 109.228 108.800 -0.006 0.000 2.544 226 G HA2 0.381 4.341 3.960 -0.000 0.000 0.242 226 G HA3 0.381 4.341 3.960 -0.000 0.000 0.242 226 G C -0.531 174.006 174.900 -0.606 0.000 1.247 226 G CA -0.328 44.588 45.100 -0.306 0.000 0.840 226 G HN 0.361 nan 8.290 nan 0.000 0.578 227 V N 1.597 120.833 119.914 -1.129 0.000 2.513 227 V HA 0.508 4.628 4.120 -0.000 0.000 0.299 227 V C -0.985 174.349 176.094 -1.268 0.000 1.035 227 V CA -0.644 60.948 62.300 -1.181 0.000 0.889 227 V CB 1.270 32.031 31.823 -1.769 0.000 0.988 227 V HN 0.645 nan 8.190 nan 0.000 0.440 228 Y N 0.446 120.327 120.300 -0.698 0.000 2.462 228 Y HA 0.471 5.021 4.550 -0.000 0.000 0.346 228 Y C 0.711 176.291 175.900 -0.533 0.000 0.976 228 Y CA -0.864 56.817 58.100 -0.698 0.000 1.044 228 Y CB 1.954 39.723 38.460 -1.151 0.000 1.230 228 Y HN 0.548 nan 8.280 nan 0.000 0.455 229 T N 2.720 117.222 114.554 -0.088 0.000 2.853 229 T HA 0.046 4.395 4.350 -0.000 0.000 0.298 229 T C 0.060 174.879 174.700 0.199 0.000 0.978 229 T CA -0.424 61.717 62.100 0.068 0.000 1.152 229 T CB 0.112 69.023 68.868 0.071 0.000 0.914 229 T HN 0.386 nan 8.240 nan 0.000 0.539 230 K N 3.868 124.471 120.400 0.338 0.000 2.228 230 K HA 0.173 4.493 4.320 -0.000 0.000 0.284 230 K C 1.030 177.872 176.600 0.404 0.000 1.088 230 K CA -0.325 56.240 56.287 0.464 0.000 0.941 230 K CB -0.101 32.615 32.500 0.360 0.000 1.158 230 K HN 0.395 nan 8.250 nan 0.000 0.438 231 V N 3.610 123.751 119.914 0.377 0.000 2.490 231 V HA -0.325 3.794 4.120 -0.000 0.000 0.250 231 V C 2.291 178.544 176.094 0.265 0.000 1.061 231 V CA 1.772 64.287 62.300 0.359 0.000 1.064 231 V CB -0.975 30.993 31.823 0.241 0.000 0.670 231 V HN 1.017 nan 8.190 nan 0.000 0.461 232 c N 0.368 119.055 118.600 0.145 0.000 2.409 232 c HA -0.077 4.493 4.570 -0.000 0.000 0.288 232 c C 2.233 176.322 174.090 -0.002 0.000 1.395 232 c CA 0.573 56.938 56.329 0.060 0.000 1.792 232 c CB -1.707 40.812 42.510 0.015 0.000 1.847 232 c HN 0.560 nan 8.230 nan 0.000 0.534 233 N N 0.041 118.684 118.700 -0.096 0.000 2.494 233 N HA 0.045 4.785 4.740 -0.000 0.000 0.182 233 N C 0.708 175.936 175.510 -0.470 0.000 1.076 233 N CA 0.979 53.821 53.050 -0.347 0.000 0.908 233 N CB -0.338 37.803 38.487 -0.577 0.000 0.967 233 N HN 0.765 nan 8.380 nan 0.000 0.449 234 Y N -0.979 119.394 120.300 0.121 0.000 2.481 234 Y HA 0.160 4.710 4.550 -0.001 0.000 0.247 234 Y C 1.891 177.939 175.900 0.246 0.000 1.151 234 Y CA -0.443 57.792 58.100 0.224 0.000 1.238 234 Y CB -0.171 38.454 38.460 0.275 0.000 1.179 234 Y HN -0.137 nan 8.280 nan 0.000 0.524 235 V N -1.508 118.541 119.914 0.225 0.000 2.392 235 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 235 V C 2.050 178.211 176.094 0.111 0.000 1.059 235 V CA 2.416 64.802 62.300 0.143 0.000 1.051 235 V CB -1.096 30.770 31.823 0.072 0.000 0.658 235 V HN 0.423 nan 8.190 nan 0.000 0.455 236 S N -0.681 115.094 115.700 0.125 0.000 2.368 236 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 236 S C 1.651 176.333 174.600 0.136 0.000 1.029 236 S CA 1.298 59.556 58.200 0.097 0.000 0.988 236 S CB -1.183 62.070 63.200 0.087 0.000 0.838 236 S HN 0.892 nan 8.310 nan 0.000 0.462 237 W N 2.532 123.879 121.300 0.079 0.000 2.335 237 W HA -0.007 4.654 4.660 0.002 0.000 0.311 237 W C 1.737 178.271 176.519 0.025 0.000 1.213 237 W CA 1.063 58.460 57.345 0.087 0.000 1.274 237 W CB -0.573 29.023 29.460 0.226 0.000 1.148 237 W HN 0.233 nan 8.180 nan 0.000 0.498 238 I N 1.000 121.500 120.570 -0.117 0.000 2.127 238 I HA -0.371 3.798 4.170 -0.000 0.000 0.241 238 I C 2.480 178.335 176.117 -0.437 0.000 1.075 238 I CA 1.985 63.022 61.300 -0.439 0.000 1.334 238 I CB -0.636 37.283 38.000 -0.134 0.000 1.040 238 I HN -0.045 nan 8.210 nan 0.000 0.405 239 K N 0.063 120.322 120.400 -0.234 0.000 2.026 239 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 239 K C 2.217 178.668 176.600 -0.248 0.000 1.048 239 K CA 1.217 57.374 56.287 -0.217 0.000 0.929 239 K CB -0.303 32.130 32.500 -0.111 0.000 0.713 239 K HN 0.308 nan 8.250 nan 0.000 0.439 240 Q N 0.710 120.386 119.800 -0.206 0.000 2.061 240 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 240 Q C 1.870 177.709 176.000 -0.268 0.000 0.984 240 Q CA 2.009 57.707 55.803 -0.176 0.000 0.846 240 Q CB -0.121 28.560 28.738 -0.094 0.000 0.902 240 Q HN 0.309 nan 8.270 nan 0.000 0.421 241 T N 2.091 116.371 114.554 -0.458 0.000 2.821 241 T HA -0.086 4.263 4.350 -0.000 0.000 0.267 241 T C 1.879 176.240 174.700 -0.565 0.000 1.046 241 T CA 1.346 63.130 62.100 -0.527 0.000 1.139 241 T CB -0.290 68.058 68.868 -0.868 0.000 0.871 241 T HN 0.579 nan 8.240 nan 0.000 0.454 242 I N -0.024 120.089 120.570 -0.761 0.000 2.676 242 I HA 0.134 4.304 4.170 -0.000 0.000 0.259 242 I C 2.524 178.417 176.117 -0.374 0.000 1.194 242 I CA 0.942 61.682 61.300 -0.932 0.000 1.473 242 I CB -0.570 36.684 38.000 -1.243 0.000 1.096 242 I HN 0.092 nan 8.210 nan 0.000 0.443 243 A N 1.284 123.946 122.820 -0.264 0.000 2.014 243 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 243 A C 2.015 179.562 177.584 -0.062 0.000 1.163 243 A CA 1.539 53.500 52.037 -0.127 0.000 0.652 243 A CB -0.407 18.528 19.000 -0.109 0.000 0.808 243 A HN 0.565 nan 8.150 nan 0.000 0.449 244 S N -0.206 115.455 115.700 -0.066 0.000 2.754 244 S HA 0.273 4.743 4.470 -0.000 0.000 0.247 244 S C 0.088 174.714 174.600 0.043 0.000 1.031 244 S CA -0.750 57.444 58.200 -0.009 0.000 1.014 244 S CB -0.008 63.181 63.200 -0.018 0.000 0.918 244 S HN 0.534 nan 8.310 nan 0.000 0.519 245 N N 0.000 118.764 118.700 0.107 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.199 53.050 0.248 0.000 0.885 245 N CB 0.000 38.691 38.487 0.339 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667