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 2agg_1_X DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV 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 0.000 176.098 176.117 -0.032 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 4.064 123.971 119.914 -0.011 0.000 2.427 17 V HA 0.700 4.820 4.120 0.000 0.000 0.286 17 V C 1.156 177.243 176.094 -0.011 0.000 1.034 17 V CA 0.481 62.771 62.300 -0.016 0.000 0.893 17 V CB 1.274 33.093 31.823 -0.006 0.000 0.982 17 V HN 1.144 nan 8.190 nan 0.000 0.452 18 G N 3.476 112.265 108.800 -0.020 0.000 2.153 18 G HA2 -0.153 3.807 3.960 0.000 0.000 0.252 18 G HA3 -0.153 3.807 3.960 0.000 0.000 0.252 18 G C 0.488 175.388 174.900 0.000 0.000 0.994 18 G CA 0.256 45.343 45.100 -0.022 0.000 0.698 18 G HN 1.292 nan 8.290 nan 0.000 0.521 19 G N -0.691 108.110 108.800 0.000 0.000 2.641 19 G HA2 0.860 4.820 3.960 0.000 0.000 0.239 19 G HA3 0.860 4.820 3.960 0.000 0.000 0.239 19 G C -0.333 174.614 174.900 0.078 0.000 1.402 19 G CA -0.384 44.725 45.100 0.015 0.000 1.046 19 G HN 1.395 nan 8.290 nan 0.000 0.565 20 Y N -3.314 116.960 120.300 -0.044 0.000 2.588 20 Y HA 0.656 5.207 4.550 0.000 0.000 0.343 20 Y C -0.227 175.641 175.900 -0.053 0.000 1.065 20 Y CA -1.328 56.747 58.100 -0.042 0.000 1.038 20 Y CB 0.663 39.102 38.460 -0.035 0.000 1.297 20 Y HN 0.423 nan 8.280 nan 0.000 0.467 21 T N 1.913 116.501 114.554 0.056 0.000 2.817 21 T HA 0.056 4.406 4.350 0.000 0.000 0.295 21 T C 0.827 175.534 174.700 0.012 0.000 0.958 21 T CA -0.132 61.954 62.100 -0.023 0.000 1.157 21 T CB 0.234 69.120 68.868 0.030 0.000 0.898 21 T HN 0.921 nan 8.240 nan 0.000 0.536 22 c N 2.784 121.294 118.600 -0.150 0.000 2.432 22 c HA 0.337 4.908 4.570 0.000 0.000 0.277 22 c C 1.689 175.795 174.090 0.027 0.000 1.249 22 c CA 0.484 56.753 56.329 -0.100 0.000 1.725 22 c CB -1.605 40.781 42.510 -0.206 0.000 2.028 22 c HN 1.242 nan 8.230 nan 0.000 0.477 23 G N -0.670 108.128 108.800 -0.002 0.000 2.906 23 G HA2 0.409 4.369 3.960 0.000 0.000 0.686 23 G HA3 0.409 4.369 3.960 0.000 0.000 0.686 23 G C -0.505 174.393 174.900 -0.003 0.000 1.170 23 G CA -0.490 44.619 45.100 0.015 0.000 0.775 23 G HN 1.006 nan 8.290 nan 0.000 0.630 24 A N 2.311 125.139 122.820 0.013 0.000 2.548 24 A HA 0.508 4.828 4.320 0.000 0.000 0.247 24 A C 1.519 179.109 177.584 0.010 0.000 1.067 24 A CA 1.078 53.128 52.037 0.022 0.000 0.757 24 A CB -0.177 18.843 19.000 0.033 0.000 0.996 24 A HN 2.002 nan 8.150 nan 0.000 0.504 25 N N 0.869 119.572 118.700 0.006 0.000 2.753 25 N HA -0.208 4.532 4.740 0.000 0.000 0.251 25 N C 0.901 176.393 175.510 -0.031 0.000 1.097 25 N CA 1.700 54.746 53.050 -0.006 0.000 0.786 25 N CB -1.858 36.637 38.487 0.014 0.000 1.137 25 N HN 1.072 nan 8.380 nan 0.000 0.566 26 T N -3.427 111.100 114.554 -0.044 0.000 3.160 26 T HA 0.214 4.564 4.350 0.000 0.000 0.257 26 T C 0.808 175.451 174.700 -0.095 0.000 1.147 26 T CA 0.468 62.543 62.100 -0.041 0.000 1.064 26 T CB 0.302 69.162 68.868 -0.015 0.000 0.949 26 T HN 0.056 nan 8.240 nan 0.000 0.526 27 V N 3.365 123.158 119.914 -0.201 0.000 2.320 27 V HA 0.300 4.420 4.120 0.000 0.000 0.257 27 V C -1.780 173.999 176.094 -0.526 0.000 0.996 27 V CA -1.545 60.483 62.300 -0.454 0.000 0.928 27 V CB 1.271 32.800 31.823 -0.490 0.000 1.169 27 V HN 0.177 nan 8.190 nan 0.000 0.475 28 P HA -0.085 nan 4.420 nan 0.000 0.233 28 P C 0.985 178.251 177.300 -0.057 0.000 1.167 28 P CA 0.817 63.849 63.100 -0.113 0.000 0.770 28 P CB 0.063 31.767 31.700 0.006 0.000 0.837 29 Y N -1.188 119.142 120.300 0.050 0.000 2.511 29 Y HA 0.343 4.893 4.550 0.000 0.000 0.279 29 Y C 1.134 177.077 175.900 0.072 0.000 1.157 29 Y CA -0.986 57.149 58.100 0.060 0.000 1.300 29 Y CB -1.253 37.238 38.460 0.052 0.000 1.052 29 Y HN -0.155 nan 8.280 nan 0.000 0.529 30 Q N 2.753 122.424 119.800 -0.215 0.000 2.296 30 Q HA 0.429 4.769 4.340 0.000 0.000 0.262 30 Q C -0.500 175.586 176.000 0.143 0.000 0.981 30 Q CA -0.505 55.278 55.803 -0.033 0.000 0.905 30 Q CB 1.270 29.877 28.738 -0.219 0.000 1.186 30 Q HN 0.345 nan 8.270 nan 0.000 0.399 31 V N 0.986 121.026 119.914 0.210 0.000 2.919 31 V HA 0.806 4.926 4.120 0.000 0.000 0.316 31 V C -0.554 175.711 176.094 0.286 0.000 1.077 31 V CA -0.807 61.622 62.300 0.215 0.000 0.977 31 V CB 1.982 33.875 31.823 0.117 0.000 1.039 31 V HN 0.732 nan 8.190 nan 0.000 0.441 32 S N 3.039 118.810 115.700 0.119 0.000 2.451 32 S HA 0.691 5.161 4.470 0.000 0.000 0.301 32 S C -0.598 173.882 174.600 -0.200 0.000 1.116 32 S CA -0.726 57.463 58.200 -0.018 0.000 1.093 32 S CB 0.421 63.407 63.200 -0.355 0.000 1.017 32 S HN 0.753 nan 8.310 nan 0.000 0.482 33 L N 5.423 126.396 121.223 -0.415 0.000 2.276 33 L HA 0.522 4.862 4.340 0.000 0.000 0.286 33 L C 0.659 177.050 176.870 -0.798 0.000 1.061 33 L CA -0.623 53.833 54.840 -0.639 0.000 0.807 33 L CB 0.924 42.402 42.059 -0.968 0.000 1.177 33 L HN 0.674 nan 8.230 nan 0.000 0.429 38 G N 0.665 109.379 108.800 -0.143 0.000 2.179 38 G HA2 -0.161 3.799 3.960 0.000 0.000 0.260 38 G HA3 -0.161 3.799 3.960 0.000 0.000 0.260 38 G C -0.145 174.846 174.900 0.152 0.000 0.977 38 G CA 1.017 46.124 45.100 0.011 0.000 0.641 38 G HN 2.124 nan 8.290 nan 0.000 0.533 39 Y N -3.312 116.966 120.300 -0.038 0.000 2.687 39 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 39 Y C -0.530 175.373 175.900 0.004 0.000 1.189 39 Y CA -1.516 56.567 58.100 -0.028 0.000 1.097 39 Y CB 0.092 38.534 38.460 -0.030 0.000 1.342 39 Y HN 0.473 nan 8.280 nan 0.000 0.461 40 H N 2.649 121.695 119.070 -0.040 0.000 2.848 40 H HA 0.364 4.921 4.556 0.000 0.000 0.317 40 H C -0.048 175.286 175.328 0.010 0.000 1.046 40 H CA 0.290 56.242 56.048 -0.160 0.000 1.470 40 H CB 0.596 30.244 29.762 -0.191 0.000 1.483 40 H HN 0.666 nan 8.280 nan 0.000 0.548 41 F N 1.220 120.695 119.950 -0.792 0.000 2.831 41 F HA 0.450 4.978 4.527 0.000 0.000 0.334 41 F C -0.581 174.970 175.800 -0.414 0.000 1.071 41 F CA -0.710 57.021 58.000 -0.449 0.000 1.172 41 F CB 0.032 38.834 39.000 -0.330 0.000 1.054 41 F HN 0.482 nan 8.300 nan 0.000 0.572 42 c N 0.472 118.379 118.600 -1.154 0.000 3.292 42 c HA 0.717 5.287 4.570 0.000 0.000 0.338 42 c C 0.596 174.486 174.090 -0.333 0.000 1.323 42 c CA -0.594 55.428 56.329 -0.510 0.000 1.232 42 c CB 1.124 43.397 42.510 -0.396 0.000 1.517 42 c HN 0.712 nan 8.230 nan 0.000 0.470 43 G N 0.005 108.821 108.800 0.028 0.000 2.531 43 G HA2 0.816 4.776 3.960 0.000 0.000 0.313 43 G HA3 0.816 4.776 3.960 0.000 0.000 0.313 43 G C -0.207 174.733 174.900 0.066 0.000 1.238 43 G CA 0.238 45.429 45.100 0.152 0.000 0.994 43 G HN 1.493 nan 8.290 nan 0.000 0.493 44 G N -1.900 106.972 108.800 0.120 0.000 2.506 44 G HA2 0.516 4.476 3.960 0.000 0.000 0.292 44 G HA3 0.516 4.476 3.960 0.000 0.000 0.292 44 G C -1.391 173.608 174.900 0.164 0.000 1.425 44 G CA -0.322 44.847 45.100 0.115 0.000 0.788 44 G HN 0.867 nan 8.290 nan 0.000 0.490 45 S N -0.478 115.326 115.700 0.173 0.000 2.561 45 S HA 0.506 4.976 4.470 0.000 0.000 0.303 45 S C -0.702 174.014 174.600 0.193 0.000 1.110 45 S CA -0.491 57.843 58.200 0.224 0.000 1.034 45 S CB 1.668 64.985 63.200 0.196 0.000 1.010 45 S HN 0.742 nan 8.310 nan 0.000 0.482 46 L N 4.905 126.256 121.223 0.214 0.000 2.361 46 L HA 0.420 4.760 4.340 0.000 0.000 0.278 46 L C 0.579 177.546 176.870 0.161 0.000 1.113 46 L CA 0.337 55.285 54.840 0.180 0.000 0.849 46 L CB 0.140 42.302 42.059 0.171 0.000 1.155 46 L HN 0.819 nan 8.230 nan 0.000 0.452 47 I N 1.713 122.376 120.570 0.155 0.000 4.181 47 I HA 0.350 4.520 4.170 0.000 0.000 0.331 47 I C 0.281 176.467 176.117 0.115 0.000 1.312 47 I CA -0.159 61.210 61.300 0.115 0.000 1.146 47 I CB -0.222 37.836 38.000 0.096 0.000 1.074 47 I HN 0.706 nan 8.210 nan 0.000 0.402 48 N N 0.285 119.080 118.700 0.157 0.000 3.308 48 N HA 0.075 4.816 4.740 0.000 0.000 0.276 48 N C 0.182 175.781 175.510 0.149 0.000 1.533 48 N CA 0.071 53.208 53.050 0.144 0.000 0.878 48 N CB 0.900 39.476 38.487 0.148 0.000 1.566 48 N HN -0.045 nan 8.380 nan 0.000 0.546 49 S N -1.047 114.725 115.700 0.119 0.000 2.474 49 S HA -0.128 4.342 4.470 0.000 0.000 0.235 49 S C 0.928 175.565 174.600 0.062 0.000 0.997 49 S CA 0.970 59.221 58.200 0.083 0.000 0.949 49 S CB -0.414 62.823 63.200 0.062 0.000 0.766 49 S HN 0.625 nan 8.310 nan 0.000 0.517 50 Q N -1.102 118.751 119.800 0.090 0.000 2.189 50 Q HA 0.310 4.650 4.340 0.000 0.000 0.223 50 Q C -1.265 174.589 176.000 -0.243 0.000 0.828 50 Q CA -0.246 55.508 55.803 -0.081 0.000 0.967 50 Q CB 0.621 29.283 28.738 -0.126 0.000 1.139 50 Q HN 0.616 nan 8.270 nan 0.000 0.497 51 W N 0.174 121.489 121.300 0.025 0.000 2.998 51 W HA 0.544 5.205 4.660 0.000 0.000 0.335 51 W C -0.988 175.556 176.519 0.042 0.000 1.110 51 W CA -0.645 56.715 57.345 0.026 0.000 1.230 51 W CB 1.499 30.967 29.460 0.013 0.000 1.405 51 W HN -0.354 nan 8.180 nan 0.000 0.493 52 V N 3.307 123.402 119.914 0.301 0.000 2.680 52 V HA 0.537 4.658 4.120 0.000 0.000 0.309 52 V C -0.607 175.624 176.094 0.228 0.000 1.052 52 V CA -1.113 61.314 62.300 0.211 0.000 0.908 52 V CB 1.887 33.789 31.823 0.132 0.000 1.001 52 V HN 0.282 nan 8.190 nan 0.000 0.431 53 V N 3.610 123.636 119.914 0.185 0.000 2.427 53 V HA 0.700 4.820 4.120 0.000 0.000 0.286 53 V C 0.234 176.410 176.094 0.136 0.000 1.034 53 V CA 0.287 62.687 62.300 0.167 0.000 0.893 53 V CB 1.571 33.482 31.823 0.147 0.000 0.982 53 V HN 0.981 nan 8.190 nan 0.000 0.452 54 S N 3.102 118.875 115.700 0.121 0.000 2.903 54 S HA 0.879 5.349 4.470 0.000 0.000 0.314 54 S C -0.635 174.003 174.600 0.063 0.000 1.177 54 S CA 0.057 58.311 58.200 0.090 0.000 0.859 54 S CB 1.720 64.965 63.200 0.075 0.000 1.265 54 S HN 1.064 nan 8.310 nan 0.000 0.584 55 A N 0.649 123.500 122.820 0.052 0.000 2.301 55 A HA 0.743 5.063 4.320 0.000 0.000 0.312 55 A C 1.172 178.733 177.584 -0.038 0.000 1.182 55 A CA 0.126 52.172 52.037 0.014 0.000 0.826 55 A CB 0.466 19.504 19.000 0.062 0.000 1.134 55 A HN 1.344 nan 8.150 nan 0.000 0.501 56 A N 0.711 123.407 122.820 -0.206 0.000 1.948 56 A HA -0.231 4.089 4.320 0.000 0.000 0.220 56 A C 1.845 179.179 177.584 -0.417 0.000 1.177 56 A CA 2.032 53.791 52.037 -0.465 0.000 0.636 56 A CB -0.888 17.452 19.000 -1.099 0.000 0.815 56 A HN 1.019 nan 8.150 nan 0.000 0.449 57 H N -0.966 117.913 119.070 -0.317 0.000 2.545 57 H HA -0.071 4.485 4.556 0.000 0.000 0.282 57 H C 1.340 176.710 175.328 0.069 0.000 1.020 57 H CA 1.449 57.484 56.048 -0.022 0.000 1.243 57 H CB -0.068 29.756 29.762 0.103 0.000 1.377 57 H HN 0.502 nan 8.280 nan 0.000 0.581 58 c N 0.713 119.381 118.600 0.112 0.000 2.562 58 c HA 0.000 4.570 4.570 0.000 0.000 0.266 58 c C 1.060 175.236 174.090 0.143 0.000 1.382 58 c CA -0.509 55.935 56.329 0.193 0.000 1.742 58 c CB -1.934 40.704 42.510 0.214 0.000 1.812 58 c HN 0.485 nan 8.230 nan 0.000 0.559 59 Y N 4.014 124.296 120.300 -0.030 0.000 2.712 59 Y HA 0.284 4.834 4.550 0.000 0.000 0.333 59 Y C 0.533 176.377 175.900 -0.093 0.000 1.225 59 Y CA 0.705 58.784 58.100 -0.035 0.000 1.499 59 Y CB 0.070 38.496 38.460 -0.056 0.000 1.288 59 Y HN 0.471 nan 8.280 nan 0.000 0.575 60 K N 2.233 121.962 120.400 -1.119 0.000 2.615 60 K HA 0.537 4.858 4.320 0.000 0.000 0.291 60 K C -1.235 174.815 176.600 -0.916 0.000 1.017 60 K CA -1.019 54.689 56.287 -0.964 0.000 0.882 60 K CB 0.833 32.956 32.500 -0.628 0.000 1.522 60 K HN 0.448 nan 8.250 nan 0.000 0.412 61 S N -0.364 115.024 115.700 -0.521 0.000 2.584 61 S HA 0.431 4.901 4.470 0.000 0.000 0.270 61 S C 0.782 175.232 174.600 -0.249 0.000 1.346 61 S CA 0.732 58.761 58.200 -0.286 0.000 1.018 61 S CB 0.625 63.736 63.200 -0.148 0.000 0.899 61 S HN 1.176 nan 8.310 nan 0.000 0.542 62 G N 1.133 109.836 108.800 -0.162 0.000 2.225 62 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 62 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 62 G C -0.108 174.717 174.900 -0.125 0.000 1.060 62 G CA -0.273 44.748 45.100 -0.132 0.000 0.833 62 G HN 0.616 nan 8.290 nan 0.000 0.498 63 I N 0.222 120.733 120.570 -0.099 0.000 2.416 63 I HA 0.276 4.446 4.170 0.000 0.000 0.288 63 I C 0.688 176.772 176.117 -0.055 0.000 1.051 63 I CA -0.115 61.167 61.300 -0.029 0.000 1.375 63 I CB 1.450 39.461 38.000 0.017 0.000 1.407 63 I HN 0.275 nan 8.210 nan 0.000 0.516 64 Q N 5.909 125.663 119.800 -0.078 0.000 2.322 64 Q HA 0.441 4.781 4.340 0.000 0.000 0.265 64 Q C -1.416 174.497 176.000 -0.145 0.000 0.985 64 Q CA -0.712 55.023 55.803 -0.114 0.000 0.849 64 Q CB 2.007 30.646 28.738 -0.165 0.000 1.274 64 Q HN 0.499 nan 8.270 nan 0.000 0.449 65 V N 4.968 124.823 119.914 -0.098 0.000 2.461 65 V HA 0.380 4.500 4.120 0.000 0.000 0.275 65 V C -0.059 175.995 176.094 -0.067 0.000 1.047 65 V CA -0.294 61.955 62.300 -0.085 0.000 0.955 65 V CB 1.156 32.958 31.823 -0.034 0.000 0.988 65 V HN 0.726 nan 8.190 nan 0.000 0.471 66 R N 5.095 125.536 120.500 -0.098 0.000 2.288 66 R HA 0.622 4.962 4.340 0.000 0.000 0.326 66 R C -1.195 175.145 176.300 0.067 0.000 0.959 66 R CA -0.573 55.510 56.100 -0.028 0.000 0.834 66 R CB 1.227 31.366 30.300 -0.269 0.000 1.157 66 R HN 0.510 nan 8.270 nan 0.000 0.470 70 E N 0.467 120.772 120.200 0.174 0.000 2.343 70 E HA 0.374 4.724 4.350 0.000 0.000 0.269 70 E C 0.130 176.920 176.600 0.316 0.000 1.047 70 E CA -0.107 56.409 56.400 0.193 0.000 0.874 70 E CB 2.492 32.231 29.700 0.065 0.000 1.033 70 E HN 0.220 nan 8.360 nan 0.000 0.409 71 D N 0.817 121.369 120.400 0.253 0.000 3.203 71 D HA -0.067 4.574 4.640 0.000 0.000 0.249 71 D C -0.048 176.459 176.300 0.344 0.000 1.522 71 D CA -0.115 54.066 54.000 0.303 0.000 1.248 71 D CB 0.241 41.131 40.800 0.151 0.000 1.126 71 D HN 0.221 nan 8.370 nan 0.000 0.326 72 N N 1.213 120.019 118.700 0.176 0.000 2.405 72 N HA 0.060 4.801 4.740 0.000 0.000 0.260 72 N C 1.072 176.590 175.510 0.013 0.000 1.152 72 N CA -0.008 53.113 53.050 0.118 0.000 0.948 72 N CB 0.506 39.039 38.487 0.077 0.000 1.111 72 N HN 0.431 nan 8.380 nan 0.000 0.485 73 I N 0.212 120.706 120.570 -0.126 0.000 3.444 73 I HA 0.075 4.245 4.170 0.000 0.000 0.287 73 I C 0.452 176.483 176.117 -0.142 0.000 1.302 73 I CA 0.362 61.479 61.300 -0.305 0.000 1.368 73 I CB -0.080 37.496 38.000 -0.706 0.000 1.048 73 I HN 0.203 nan 8.210 nan 0.000 0.487 74 N N 0.873 119.540 118.700 -0.054 0.000 2.205 74 N HA 0.245 4.985 4.740 0.000 0.000 0.201 74 N C -0.212 175.307 175.510 0.014 0.000 1.128 74 N CA 0.321 53.363 53.050 -0.013 0.000 0.867 74 N CB 1.908 40.398 38.487 0.004 0.000 0.996 74 N HN 0.188 nan 8.380 nan 0.000 0.503 75 V N 1.266 121.194 119.914 0.023 0.000 2.686 75 V HA 0.282 4.403 4.120 0.000 0.000 0.306 75 V C -0.115 176.002 176.094 0.039 0.000 1.065 75 V CA -0.874 61.444 62.300 0.031 0.000 0.894 75 V CB 2.858 34.698 31.823 0.029 0.000 1.004 75 V HN -0.282 nan 8.190 nan 0.000 0.424 76 V N 4.352 124.286 119.914 0.032 0.000 2.415 76 V HA 0.213 4.333 4.120 0.000 0.000 0.267 76 V C 0.921 177.014 176.094 -0.002 0.000 1.042 76 V CA 0.338 62.644 62.300 0.010 0.000 1.000 76 V CB 0.610 32.422 31.823 -0.019 0.000 1.015 76 V HN 1.031 nan 8.190 nan 0.000 0.478 77 E N 3.325 123.525 120.200 0.001 0.000 2.465 77 E HA 0.419 4.769 4.350 0.000 0.000 0.209 77 E C 0.884 177.480 176.600 -0.006 0.000 0.951 77 E CA 0.454 56.857 56.400 0.005 0.000 0.997 77 E CB 1.071 30.784 29.700 0.023 0.000 1.025 77 E HN 0.938 nan 8.360 nan 0.000 0.500 78 G N 1.435 110.221 108.800 -0.023 0.000 2.576 78 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 78 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 78 G C -0.132 174.757 174.900 -0.019 0.000 1.242 78 G CA -0.435 44.648 45.100 -0.028 0.000 0.819 78 G HN 0.063 nan 8.290 nan 0.000 0.655 79 N N -1.607 117.077 118.700 -0.026 0.000 2.965 79 N HA -0.153 4.587 4.740 0.000 0.000 0.232 79 N C 0.393 175.896 175.510 -0.011 0.000 0.913 79 N CA 2.080 55.123 53.050 -0.011 0.000 0.981 79 N CB -0.851 37.642 38.487 0.011 0.000 1.077 79 N HN 0.922 nan 8.380 nan 0.000 0.589 80 E N 1.278 121.451 120.200 -0.044 0.000 2.354 80 E HA 0.328 4.678 4.350 0.000 0.000 0.269 80 E C 0.102 176.642 176.600 -0.099 0.000 1.036 80 E CA 0.340 56.712 56.400 -0.046 0.000 0.876 80 E CB 0.639 30.261 29.700 -0.130 0.000 1.009 80 E HN 0.145 nan 8.360 nan 0.000 0.416 81 Q N 2.099 121.905 119.800 0.010 0.000 2.310 81 Q HA 0.387 4.727 4.340 0.000 0.000 0.270 81 Q C -1.030 175.106 176.000 0.228 0.000 1.025 81 Q CA -0.290 55.525 55.803 0.018 0.000 0.772 81 Q CB 1.667 30.425 28.738 0.034 0.000 1.253 81 Q HN 0.495 nan 8.270 nan 0.000 0.450 82 F N 3.839 123.772 119.950 -0.028 0.000 2.411 82 F HA 0.571 5.098 4.527 0.000 0.000 0.352 82 F C 0.091 175.870 175.800 -0.036 0.000 1.123 82 F CA -0.991 56.987 58.000 -0.037 0.000 1.044 82 F CB 1.054 40.029 39.000 -0.041 0.000 1.135 82 F HN 0.280 nan 8.300 nan 0.000 0.461 83 I N 2.248 122.897 120.570 0.130 0.000 2.534 83 I HA 0.184 4.354 4.170 0.000 0.000 0.288 83 I C -0.339 175.778 176.117 0.000 0.000 1.077 83 I CA -0.595 60.733 61.300 0.046 0.000 1.051 83 I CB 2.150 40.163 38.000 0.020 0.000 1.234 83 I HN 0.420 nan 8.210 nan 0.000 0.425 84 S N 3.675 119.367 115.700 -0.013 0.000 2.572 84 S HA 0.391 4.861 4.470 0.000 0.000 0.279 84 S C 0.429 174.995 174.600 -0.056 0.000 1.341 84 S CA -0.627 57.551 58.200 -0.037 0.000 1.043 84 S CB 1.071 64.252 63.200 -0.033 0.000 0.887 84 S HN 0.694 nan 8.310 nan 0.000 0.516 85 A N 2.119 124.903 122.820 -0.060 0.000 2.488 85 A HA 0.356 4.677 4.320 0.000 0.000 0.249 85 A C 1.227 178.765 177.584 -0.075 0.000 1.083 85 A CA -0.115 51.879 52.037 -0.073 0.000 0.768 85 A CB 0.052 19.023 19.000 -0.048 0.000 1.017 85 A HN 0.925 nan 8.150 nan 0.000 0.496 86 S N 1.567 117.202 115.700 -0.109 0.000 2.497 86 S HA 0.216 4.686 4.470 0.000 0.000 0.218 86 S C 0.476 175.030 174.600 -0.077 0.000 1.023 86 S CA 0.175 58.319 58.200 -0.094 0.000 0.913 86 S CB 0.040 63.170 63.200 -0.117 0.000 0.800 86 S HN 0.678 nan 8.310 nan 0.000 0.505 87 K N 0.830 121.171 120.400 -0.099 0.000 2.464 87 K HA 0.632 4.952 4.320 0.000 0.000 0.253 87 K C -1.573 175.049 176.600 0.037 0.000 0.933 87 K CA -0.463 55.810 56.287 -0.023 0.000 0.801 87 K CB 2.274 34.757 32.500 -0.029 0.000 1.271 87 K HN -0.021 nan 8.250 nan 0.000 0.430 88 S N 2.413 118.195 115.700 0.137 0.000 2.774 88 S HA 0.452 4.923 4.470 0.000 0.000 0.297 88 S C -0.539 174.203 174.600 0.237 0.000 1.143 88 S CA -0.663 57.672 58.200 0.224 0.000 1.090 88 S CB 0.314 63.699 63.200 0.308 0.000 1.019 88 S HN 0.417 nan 8.310 nan 0.000 0.482 89 I N 3.356 124.066 120.570 0.234 0.000 2.371 89 I HA 0.306 4.476 4.170 0.000 0.000 0.282 89 I C -0.268 175.993 176.117 0.239 0.000 1.031 89 I CA -0.739 60.686 61.300 0.208 0.000 1.180 89 I CB 1.232 39.367 38.000 0.225 0.000 1.336 89 I HN 0.246 nan 8.210 nan 0.000 0.467 90 V N 5.367 125.350 119.914 0.115 0.000 2.775 90 V HA 0.034 4.154 4.120 0.000 0.000 0.299 90 V C 0.775 176.963 176.094 0.157 0.000 1.062 90 V CA -0.361 61.982 62.300 0.071 0.000 1.063 90 V CB 0.869 32.639 31.823 -0.088 0.000 0.994 90 V HN 0.585 nan 8.190 nan 0.000 0.483 91 H N 6.591 125.644 119.070 -0.029 0.000 3.034 91 H HA 0.030 4.586 4.556 0.000 0.000 0.324 91 H C -1.734 173.584 175.328 -0.018 0.000 1.015 91 H CA -1.068 54.857 56.048 -0.204 0.000 1.429 91 H CB 1.532 30.964 29.762 -0.549 0.000 1.429 91 H HN 0.394 nan 8.280 nan 0.000 0.585 92 P HA -0.079 nan 4.420 nan 0.000 0.221 92 P C 0.756 178.150 177.300 0.157 0.000 1.145 92 P CA 1.157 64.285 63.100 0.047 0.000 0.795 92 P CB 0.413 32.115 31.700 0.004 0.000 0.775 93 S N -2.585 113.337 115.700 0.370 0.000 2.597 93 S HA 0.077 4.547 4.470 0.000 0.000 0.224 93 S C 0.223 174.912 174.600 0.149 0.000 0.955 93 S CA -0.581 57.759 58.200 0.232 0.000 0.933 93 S CB -0.912 62.410 63.200 0.202 0.000 0.788 93 S HN 0.211 nan 8.310 nan 0.000 0.488 94 Y N 3.590 123.925 120.300 0.058 0.000 2.721 94 Y HA 0.079 4.629 4.550 0.000 0.000 0.329 94 Y C 0.279 176.170 175.900 -0.015 0.000 1.211 94 Y CA 0.074 58.166 58.100 -0.014 0.000 1.512 94 Y CB 0.280 38.739 38.460 -0.001 0.000 1.249 94 Y HN 0.066 nan 8.280 nan 0.000 0.549 95 N N 4.028 122.388 118.700 -0.567 0.000 2.446 95 N HA 0.038 4.778 4.740 0.000 0.000 0.265 95 N C 0.219 175.203 175.510 -0.877 0.000 0.975 95 N CA 0.178 52.883 53.050 -0.576 0.000 0.928 95 N CB 1.536 39.856 38.487 -0.277 0.000 1.160 95 N HN 0.825 nan 8.380 nan 0.000 0.495 96 S N 2.691 117.898 115.700 -0.820 0.000 2.515 96 S HA -0.017 4.453 4.470 0.000 0.000 0.231 96 S C 1.012 175.471 174.600 -0.234 0.000 0.987 96 S CA 0.619 58.511 58.200 -0.513 0.000 0.936 96 S CB -0.158 62.918 63.200 -0.207 0.000 0.766 96 S HN 0.657 nan 8.310 nan 0.000 0.528 97 N N 1.067 119.617 118.700 -0.250 0.000 2.387 97 N HA 0.010 4.750 4.740 0.000 0.000 0.176 97 N C 1.646 177.000 175.510 -0.260 0.000 1.022 97 N CA 1.279 54.208 53.050 -0.201 0.000 0.883 97 N CB 0.037 38.430 38.487 -0.156 0.000 1.019 97 N HN 0.665 nan 8.380 nan 0.000 0.435 98 T N -1.674 112.716 114.554 -0.273 0.000 3.044 98 T HA 0.190 4.540 4.350 0.000 0.000 0.250 98 T C 0.806 175.288 174.700 -0.363 0.000 1.081 98 T CA -0.145 61.771 62.100 -0.308 0.000 1.040 98 T CB 0.215 68.965 68.868 -0.198 0.000 0.962 98 T HN 0.002 nan 8.240 nan 0.000 0.506 99 L N 1.184 122.241 121.223 -0.277 0.000 4.232 99 L HA -0.166 4.174 4.340 0.000 0.000 0.415 99 L C 0.338 177.222 176.870 0.024 0.000 1.168 99 L CA 0.340 55.123 54.840 -0.095 0.000 0.966 99 L CB -2.557 39.397 42.059 -0.176 0.000 2.052 99 L HN 0.629 nan 8.230 nan 0.000 0.887 100 N N 1.006 119.684 118.700 -0.036 0.000 2.492 100 N HA 0.097 4.837 4.740 0.000 0.000 0.262 100 N C 0.563 176.105 175.510 0.053 0.000 1.202 100 N CA 0.569 53.630 53.050 0.019 0.000 0.926 100 N CB 0.111 38.584 38.487 -0.023 0.000 1.078 100 N HN 0.462 nan 8.380 nan 0.000 0.454 101 N N 1.023 119.741 118.700 0.029 0.000 2.758 101 N HA -0.197 4.543 4.740 0.000 0.000 0.248 101 N C -1.556 173.904 175.510 -0.084 0.000 1.076 101 N CA 0.264 53.232 53.050 -0.137 0.000 0.696 101 N CB -0.796 37.498 38.487 -0.321 0.000 0.979 101 N HN 0.584 nan 8.380 nan 0.000 0.550 102 D N 1.284 121.674 120.400 -0.016 0.000 2.558 102 D HA 0.399 5.039 4.640 0.000 0.000 0.221 102 D C -0.502 175.695 176.300 -0.170 0.000 1.143 102 D CA 0.096 54.083 54.000 -0.021 0.000 1.010 102 D CB 0.046 40.913 40.800 0.112 0.000 1.068 102 D HN 0.471 nan 8.370 nan 0.000 0.511 103 I N 1.920 122.326 120.570 -0.272 0.000 2.752 103 I HA 0.421 4.591 4.170 0.000 0.000 0.295 103 I C -1.807 174.257 176.117 -0.088 0.000 1.219 103 I CA -0.858 60.304 61.300 -0.229 0.000 1.030 103 I CB 1.764 39.472 38.000 -0.488 0.000 1.259 103 I HN 0.129 nan 8.210 nan 0.000 0.423 104 M N 7.591 127.226 119.600 0.059 0.000 2.484 104 M HA 0.558 5.038 4.480 0.000 0.000 0.289 104 M C -2.216 174.238 176.300 0.256 0.000 1.206 104 M CA -0.644 54.763 55.300 0.179 0.000 0.892 104 M CB 2.290 34.963 32.600 0.121 0.000 1.712 104 M HN 0.521 nan 8.290 nan 0.000 0.462 105 L N 4.859 126.278 121.223 0.326 0.000 2.307 105 L HA 0.604 4.944 4.340 0.000 0.000 0.284 105 L C -1.097 175.994 176.870 0.369 0.000 1.023 105 L CA -0.632 54.419 54.840 0.351 0.000 0.810 105 L CB 1.949 44.184 42.059 0.293 0.000 1.231 105 L HN 0.671 nan 8.230 nan 0.000 0.423 106 I N 3.502 124.267 120.570 0.326 0.000 2.389 106 I HA 0.315 4.485 4.170 0.000 0.000 0.288 106 I C -0.158 175.925 176.117 -0.056 0.000 0.999 106 I CA -0.536 60.848 61.300 0.141 0.000 1.129 106 I CB 1.810 39.858 38.000 0.081 0.000 1.288 106 I HN 0.498 nan 8.210 nan 0.000 0.444 107 K N 6.962 127.091 120.400 -0.451 0.000 2.172 107 K HA 0.546 4.866 4.320 0.000 0.000 0.276 107 K C -0.858 175.450 176.600 -0.487 0.000 1.013 107 K CA -0.584 55.105 56.287 -0.997 0.000 0.913 107 K CB 1.002 32.681 32.500 -1.369 0.000 1.055 107 K HN 0.545 nan 8.250 nan 0.000 0.461 108 L N 4.536 125.503 121.223 -0.426 0.000 2.371 108 L HA 0.154 4.494 4.340 0.000 0.000 0.272 108 L C 1.594 178.342 176.870 -0.204 0.000 1.124 108 L CA -0.137 54.567 54.840 -0.227 0.000 0.816 108 L CB 0.982 42.951 42.059 -0.149 0.000 1.129 108 L HN 0.791 nan 8.230 nan 0.000 0.448 109 K N 1.329 121.652 120.400 -0.129 0.000 2.097 109 K HA -0.097 4.223 4.320 0.000 0.000 0.206 109 K C 0.498 177.050 176.600 -0.081 0.000 1.049 109 K CA 1.144 57.371 56.287 -0.098 0.000 0.933 109 K CB 0.263 32.725 32.500 -0.063 0.000 0.717 109 K HN 0.768 nan 8.250 nan 0.000 0.442 110 S N -1.124 114.535 115.700 -0.068 0.000 2.599 110 S HA 0.670 5.140 4.470 0.000 0.000 0.287 110 S C -0.753 173.818 174.600 -0.048 0.000 1.105 110 S CA -0.962 57.208 58.200 -0.049 0.000 0.899 110 S CB 1.879 65.062 63.200 -0.028 0.000 1.100 110 S HN 0.219 nan 8.310 nan 0.000 0.482 111 A N 1.261 124.061 122.820 -0.032 0.000 2.477 111 A HA 0.640 4.960 4.320 0.000 0.000 0.246 111 A C 0.804 178.386 177.584 -0.002 0.000 1.078 111 A CA -0.031 51.996 52.037 -0.016 0.000 0.770 111 A CB -0.679 18.322 19.000 0.002 0.000 1.011 111 A HN 1.639 nan 8.150 nan 0.000 0.494 112 A N 2.464 125.290 122.820 0.009 0.000 2.425 112 A HA 0.488 4.808 4.320 0.000 0.000 0.242 112 A C 0.710 178.308 177.584 0.024 0.000 1.077 112 A CA -0.014 52.036 52.037 0.022 0.000 0.781 112 A CB -0.013 19.010 19.000 0.038 0.000 1.020 112 A HN 0.916 nan 8.150 nan 0.000 0.494 113 S N 1.341 117.054 115.700 0.021 0.000 2.416 113 S HA 0.403 4.873 4.470 0.000 0.000 0.287 113 S C -0.080 174.536 174.600 0.028 0.000 1.139 113 S CA -0.248 57.964 58.200 0.020 0.000 1.058 113 S CB -0.156 63.050 63.200 0.011 0.000 0.967 113 S HN 0.478 nan 8.310 nan 0.000 0.495 114 L N 4.586 125.829 121.223 0.033 0.000 2.350 114 L HA 0.525 4.865 4.340 0.000 0.000 0.275 114 L C 0.297 177.187 176.870 0.034 0.000 1.099 114 L CA -0.502 54.362 54.840 0.040 0.000 0.808 114 L CB 0.566 42.653 42.059 0.047 0.000 1.149 114 L HN 0.731 nan 8.230 nan 0.000 0.442 115 N N -1.294 117.427 118.700 0.036 0.000 3.378 115 N HA 0.106 4.846 4.740 0.000 0.000 0.294 115 N C 0.172 175.703 175.510 0.035 0.000 1.544 115 N CA -0.227 52.842 53.050 0.030 0.000 0.872 115 N CB 0.501 39.002 38.487 0.023 0.000 1.670 115 N HN 0.322 nan 8.380 nan 0.000 0.551 116 S N -0.902 114.816 115.700 0.030 0.000 2.447 116 S HA -0.043 4.428 4.470 0.000 0.000 0.233 116 S C 1.132 175.752 174.600 0.032 0.000 1.006 116 S CA 0.629 58.848 58.200 0.032 0.000 0.957 116 S CB -0.403 62.812 63.200 0.025 0.000 0.773 116 S HN 0.561 nan 8.310 nan 0.000 0.507 117 R N 0.033 120.550 120.500 0.029 0.000 2.290 117 R HA 0.343 4.683 4.340 0.000 0.000 0.197 117 R C -0.674 175.646 176.300 0.034 0.000 0.913 117 R CA 0.168 56.284 56.100 0.027 0.000 1.040 117 R CB 0.643 30.958 30.300 0.024 0.000 0.992 117 R HN 0.270 nan 8.270 nan 0.000 0.500 118 V N 1.119 121.060 119.914 0.045 0.000 2.445 118 V HA 0.613 4.733 4.120 0.000 0.000 0.283 118 V C -0.868 175.269 176.094 0.072 0.000 1.014 118 V CA -0.776 61.559 62.300 0.059 0.000 0.852 118 V CB 1.376 33.232 31.823 0.054 0.000 1.021 118 V HN 0.176 nan 8.190 nan 0.000 0.435 119 A N 3.207 126.086 122.820 0.098 0.000 2.549 119 A HA 0.874 5.194 4.320 0.000 0.000 0.297 119 A C -0.224 177.458 177.584 0.164 0.000 1.061 119 A CA -0.516 51.591 52.037 0.116 0.000 0.690 119 A CB 1.921 20.990 19.000 0.116 0.000 1.287 119 A HN 0.574 nan 8.150 nan 0.000 0.402 120 S N 0.131 115.911 115.700 0.132 0.000 2.603 120 S HA 0.520 4.990 4.470 0.000 0.000 0.268 120 S C -0.139 174.523 174.600 0.103 0.000 1.317 120 S CA -0.092 58.186 58.200 0.129 0.000 1.012 120 S CB 0.876 64.130 63.200 0.090 0.000 0.926 120 S HN 0.760 nan 8.310 nan 0.000 0.539 121 I N 1.310 121.899 120.570 0.030 0.000 2.441 121 I HA 0.374 4.544 4.170 0.000 0.000 0.295 121 I C 0.224 176.292 176.117 -0.081 0.000 0.994 121 I CA -0.131 61.087 61.300 -0.135 0.000 1.144 121 I CB 1.741 39.435 38.000 -0.510 0.000 1.314 121 I HN 0.577 nan 8.210 nan 0.000 0.445 122 S N 6.335 121.988 115.700 -0.078 0.000 2.562 122 S HA 0.408 4.878 4.470 0.000 0.000 0.281 122 S C -0.048 174.525 174.600 -0.044 0.000 1.333 122 S CA -0.418 57.756 58.200 -0.044 0.000 1.052 122 S CB 0.117 63.295 63.200 -0.036 0.000 0.884 122 S HN 0.530 nan 8.310 nan 0.000 0.506 123 L N 4.975 126.189 121.223 -0.015 0.000 2.439 123 L HA 0.400 4.740 4.340 0.000 0.000 0.261 123 L C -1.941 174.927 176.870 -0.003 0.000 1.153 123 L CA -2.233 52.608 54.840 0.001 0.000 0.808 123 L CB 0.349 42.421 42.059 0.022 0.000 1.126 123 L HN 0.503 nan 8.230 nan 0.000 0.460 124 P HA 0.085 nan 4.420 nan 0.000 0.269 124 P C -0.587 176.712 177.300 -0.002 0.000 1.209 124 P CA -0.285 62.811 63.100 -0.005 0.000 0.776 124 P CB 0.560 32.260 31.700 0.000 0.000 0.876 128 c N 1.892 120.461 118.600 -0.052 0.000 2.656 128 c HA 0.810 5.380 4.570 0.000 0.000 0.391 128 c C 1.453 175.479 174.090 -0.107 0.000 1.300 128 c CA 0.312 56.593 56.329 -0.081 0.000 2.302 128 c CB -0.148 42.316 42.510 -0.077 0.000 2.655 128 c HN 1.113 nan 8.230 nan 0.000 0.656 129 A N 2.179 124.898 122.820 -0.168 0.000 2.293 129 A HA 0.658 4.978 4.320 0.000 0.000 0.302 129 A C 0.389 177.866 177.584 -0.179 0.000 1.119 129 A CA -0.155 51.776 52.037 -0.177 0.000 0.823 129 A CB 0.390 19.249 19.000 -0.235 0.000 1.097 129 A HN 1.089 nan 8.150 nan 0.000 0.491 133 G N 0.846 109.610 108.800 -0.060 0.000 2.217 133 G HA2 -0.100 3.860 3.960 0.000 0.000 0.246 133 G HA3 -0.100 3.860 3.960 0.000 0.000 0.246 133 G C 0.513 175.378 174.900 -0.057 0.000 0.990 133 G CA 0.586 45.654 45.100 -0.053 0.000 0.627 133 G HN 1.693 nan 8.290 nan 0.000 0.522 134 T N 3.045 117.555 114.554 -0.073 0.000 2.888 134 T HA 0.418 4.768 4.350 0.000 0.000 0.301 134 T C 0.338 174.999 174.700 -0.065 0.000 1.001 134 T CA 0.257 62.314 62.100 -0.072 0.000 1.147 134 T CB 1.129 69.938 68.868 -0.098 0.000 0.931 134 T HN 0.284 nan 8.240 nan 0.000 0.541 135 Q N 1.753 121.528 119.800 -0.042 0.000 2.261 135 Q HA 0.418 4.758 4.340 0.000 0.000 0.252 135 Q C -0.487 175.501 176.000 -0.021 0.000 0.915 135 Q CA -0.198 55.590 55.803 -0.025 0.000 0.915 135 Q CB 1.333 30.071 28.738 0.001 0.000 1.204 135 Q HN 0.723 nan 8.270 nan 0.000 0.421 136 c N 1.659 120.250 118.600 -0.015 0.000 2.971 136 c HA 0.619 5.189 4.570 0.000 0.000 0.310 136 c C -0.593 173.508 174.090 0.019 0.000 1.285 136 c CA -0.859 55.463 56.329 -0.012 0.000 1.593 136 c CB 1.548 44.032 42.510 -0.043 0.000 2.076 136 c HN 0.764 nan 8.230 nan 0.000 0.472 137 L N 2.259 123.500 121.223 0.031 0.000 2.305 137 L HA 0.730 5.070 4.340 0.000 0.000 0.284 137 L C -0.854 176.033 176.870 0.028 0.000 1.013 137 L CA 0.022 54.894 54.840 0.052 0.000 0.819 137 L CB 0.411 42.523 42.059 0.089 0.000 1.227 137 L HN 0.566 nan 8.230 nan 0.000 0.417 138 I N 4.216 124.786 120.570 -0.001 0.000 2.474 138 I HA 0.632 4.802 4.170 0.000 0.000 0.294 138 I C -0.364 175.721 176.117 -0.053 0.000 1.005 138 I CA -0.398 60.893 61.300 -0.015 0.000 1.113 138 I CB 1.994 39.981 38.000 -0.022 0.000 1.289 138 I HN 0.719 nan 8.210 nan 0.000 0.436 139 S N 3.298 118.961 115.700 -0.063 0.000 2.588 139 S HA 1.008 5.478 4.470 0.000 0.000 0.275 139 S C -0.544 173.948 174.600 -0.181 0.000 1.130 139 S CA -0.735 57.358 58.200 -0.178 0.000 0.855 139 S CB 2.554 65.609 63.200 -0.242 0.000 1.116 139 S HN 1.128 nan 8.310 nan 0.000 0.472 140 G N -0.249 108.355 108.800 -0.326 0.000 2.328 140 G HA2 0.399 4.359 3.960 0.000 0.000 0.295 140 G HA3 0.399 4.359 3.960 0.000 0.000 0.295 140 G C -1.433 173.241 174.900 -0.377 0.000 1.413 140 G CA -0.802 44.135 45.100 -0.272 0.000 0.817 140 G HN 0.651 nan 8.290 nan 0.000 0.546 141 W N 1.215 122.455 121.300 -0.100 0.000 3.067 141 W HA 0.401 5.061 4.660 -0.000 0.000 0.417 141 W C 1.014 177.545 176.519 0.020 0.000 1.029 141 W CA -0.139 57.099 57.345 -0.178 0.000 1.992 141 W CB 0.896 30.025 29.460 -0.552 0.000 1.122 141 W HN 0.800 nan 8.180 nan 0.000 0.681 142 G N 1.135 110.101 108.800 0.276 0.000 2.588 142 G HA2 -0.054 3.906 3.960 0.000 0.000 0.278 142 G HA3 -0.054 3.906 3.960 0.000 0.000 0.278 142 G C 0.032 175.013 174.900 0.136 0.000 1.307 142 G CA -0.434 44.877 45.100 0.351 0.000 1.016 142 G HN -0.051 nan 8.290 nan 0.000 0.503 143 N N -0.738 117.919 118.700 -0.071 0.000 2.356 143 N HA -0.014 4.726 4.740 0.000 0.000 0.252 143 N C 1.453 176.839 175.510 -0.206 0.000 1.241 143 N CA 0.816 53.569 53.050 -0.494 0.000 0.861 143 N CB 0.937 39.182 38.487 -0.403 0.000 1.075 143 N HN 0.478 nan 8.380 nan 0.000 0.461 144 T N -0.606 113.824 114.554 -0.207 0.000 3.069 144 T HA 0.243 4.593 4.350 0.000 0.000 0.252 144 T C 0.261 174.910 174.700 -0.085 0.000 1.053 144 T CA 0.089 62.125 62.100 -0.107 0.000 0.964 144 T CB 0.053 68.874 68.868 -0.078 0.000 1.005 144 T HN 0.340 nan 8.240 nan 0.000 0.532 145 K N 1.407 121.743 120.400 -0.106 0.000 2.259 145 K HA 0.449 4.769 4.320 0.000 0.000 0.252 145 K C 0.763 177.336 176.600 -0.045 0.000 0.936 145 K CA -0.301 55.947 56.287 -0.065 0.000 0.810 145 K CB 1.907 34.367 32.500 -0.066 0.000 1.143 145 K HN 0.143 nan 8.250 nan 0.000 0.427 146 S N -0.033 115.654 115.700 -0.022 0.000 2.461 146 S HA -0.045 4.426 4.470 0.000 0.000 0.228 146 S C 0.815 175.416 174.600 0.000 0.000 1.005 146 S CA 0.083 58.280 58.200 -0.005 0.000 0.942 146 S CB 0.175 63.376 63.200 0.002 0.000 0.776 146 S HN 0.390 nan 8.310 nan 0.000 0.514 147 S N -0.063 115.634 115.700 -0.006 0.000 2.672 147 S HA 0.619 5.089 4.470 0.000 0.000 0.291 147 S C 0.151 174.748 174.600 -0.005 0.000 1.145 147 S CA 0.178 58.378 58.200 0.001 0.000 1.013 147 S CB 0.653 63.855 63.200 0.003 0.000 1.017 147 S HN 1.445 nan 8.310 nan 0.000 0.487 148 G N 2.884 111.686 108.800 0.002 0.000 2.632 148 G HA2 0.018 3.979 3.960 0.000 0.000 0.224 148 G HA3 0.018 3.979 3.960 0.000 0.000 0.224 148 G C -0.243 174.646 174.900 -0.018 0.000 1.341 148 G CA -0.024 45.078 45.100 0.003 0.000 0.880 148 G HN 2.053 nan 8.290 nan 0.000 0.566 149 T N -3.597 110.944 114.554 -0.022 0.000 2.952 149 T HA 0.771 5.121 4.350 0.000 0.000 0.305 149 T C -0.562 174.084 174.700 -0.090 0.000 1.064 149 T CA 0.495 62.548 62.100 -0.078 0.000 1.008 149 T CB 1.969 70.861 68.868 0.040 0.000 1.078 149 T HN 2.138 nan 8.240 nan 0.000 0.459 150 S N 1.836 117.394 115.700 -0.236 0.000 2.649 150 S HA 0.572 5.042 4.470 0.000 0.000 0.274 150 S C -1.935 172.493 174.600 -0.288 0.000 1.176 150 S CA -0.704 57.410 58.200 -0.143 0.000 0.988 150 S CB 0.576 63.731 63.200 -0.075 0.000 1.071 150 S HN 0.646 nan 8.310 nan 0.000 0.478 151 Y N 4.714 125.048 120.300 0.056 0.000 2.331 151 Y HA 0.516 5.066 4.550 0.000 0.000 0.338 151 Y C -1.659 174.282 175.900 0.069 0.000 0.992 151 Y CA -1.577 56.567 58.100 0.074 0.000 1.121 151 Y CB 1.161 39.675 38.460 0.090 0.000 1.184 151 Y HN 0.498 nan 8.280 nan 0.000 0.469 152 P HA 0.177 nan 4.420 nan 0.000 0.279 152 P C -0.385 177.030 177.300 0.191 0.000 1.252 152 P CA -0.311 62.875 63.100 0.144 0.000 0.811 152 P CB 1.785 33.544 31.700 0.098 0.000 1.035 153 D N -0.360 120.128 120.400 0.148 0.000 2.120 153 D HA -0.024 4.616 4.640 0.000 0.000 0.202 153 D C 0.916 177.364 176.300 0.247 0.000 0.972 153 D CA 1.176 55.263 54.000 0.144 0.000 0.837 153 D CB -0.075 40.781 40.800 0.094 0.000 0.989 153 D HN 0.292 nan 8.370 nan 0.000 0.469 154 V N -0.598 119.447 119.914 0.219 0.000 2.966 154 V HA 0.427 4.547 4.120 0.000 0.000 0.317 154 V C 0.064 176.199 176.094 0.068 0.000 1.070 154 V CA -1.263 61.173 62.300 0.227 0.000 1.008 154 V CB 1.671 33.555 31.823 0.102 0.000 1.070 154 V HN -0.094 nan 8.190 nan 0.000 0.457 155 L N 3.006 124.148 121.223 -0.136 0.000 2.416 155 L HA 0.437 4.777 4.340 0.000 0.000 0.272 155 L C 0.163 176.758 176.870 -0.458 0.000 1.161 155 L CA 0.642 55.036 54.840 -0.744 0.000 0.845 155 L CB 0.027 41.611 42.059 -0.792 0.000 1.119 155 L HN 0.763 nan 8.230 nan 0.000 0.464 156 K N 3.724 123.825 120.400 -0.499 0.000 2.208 156 K HA 0.572 4.892 4.320 0.000 0.000 0.247 156 K C -1.164 175.166 176.600 -0.449 0.000 0.953 156 K CA -0.426 55.629 56.287 -0.387 0.000 0.837 156 K CB 1.749 34.093 32.500 -0.259 0.000 1.131 156 K HN 0.612 nan 8.250 nan 0.000 0.431 157 c N 1.372 119.615 118.600 -0.596 0.000 2.802 157 c HA 0.691 5.261 4.570 0.000 0.000 0.307 157 c C -1.182 172.567 174.090 -0.568 0.000 1.222 157 c CA -0.794 55.144 56.329 -0.651 0.000 1.580 157 c CB 1.538 43.466 42.510 -0.969 0.000 2.119 157 c HN 0.749 nan 8.230 nan 0.000 0.479 158 L N 2.533 123.629 121.223 -0.210 0.000 2.505 158 L HA 0.514 4.854 4.340 0.000 0.000 0.266 158 L C -0.982 175.965 176.870 0.129 0.000 0.954 158 L CA -0.187 54.673 54.840 0.033 0.000 0.852 158 L CB 1.230 43.316 42.059 0.045 0.000 1.282 158 L HN 0.635 nan 8.230 nan 0.000 0.403 159 K N 3.873 124.414 120.400 0.235 0.000 2.234 159 K HA 0.854 5.174 4.320 0.000 0.000 0.282 159 K C -0.843 175.900 176.600 0.238 0.000 1.039 159 K CA -0.234 56.170 56.287 0.194 0.000 0.928 159 K CB 1.474 34.085 32.500 0.184 0.000 1.039 159 K HN 0.717 nan 8.250 nan 0.000 0.470 160 A N 4.352 127.249 122.820 0.129 0.000 2.547 160 A HA 0.554 4.874 4.320 0.000 0.000 0.297 160 A C -2.810 174.719 177.584 -0.091 0.000 1.056 160 A CA -1.508 50.545 52.037 0.026 0.000 0.688 160 A CB 1.477 20.493 19.000 0.027 0.000 1.282 160 A HN 0.444 nan 8.150 nan 0.000 0.400 161 P HA 0.489 nan 4.420 nan 0.000 0.284 161 P C -0.511 176.721 177.300 -0.113 0.000 1.258 161 P CA -0.335 62.679 63.100 -0.144 0.000 0.824 161 P CB 0.932 32.535 31.700 -0.161 0.000 1.038 162 I N 2.273 122.802 120.570 -0.070 0.000 2.556 162 I HA 0.066 4.236 4.170 0.000 0.000 0.284 162 I C 0.941 177.047 176.117 -0.017 0.000 1.114 162 I CA -0.120 61.169 61.300 -0.017 0.000 1.418 162 I CB 0.020 37.940 38.000 -0.133 0.000 1.394 162 I HN 0.106 nan 8.210 nan 0.000 0.552 163 L N 5.207 126.454 121.223 0.040 0.000 2.416 163 L HA 0.321 4.661 4.340 0.000 0.000 0.262 163 L C 0.775 177.663 176.870 0.030 0.000 1.093 163 L CA -0.668 54.185 54.840 0.021 0.000 0.801 163 L CB 1.188 43.267 42.059 0.033 0.000 1.191 163 L HN 0.679 nan 8.230 nan 0.000 0.459 164 S N -1.163 114.546 115.700 0.015 0.000 2.573 164 S HA -0.058 4.412 4.470 0.000 0.000 0.277 164 S C 0.571 175.195 174.600 0.040 0.000 1.346 164 S CA -0.387 57.823 58.200 0.017 0.000 1.034 164 S CB 1.078 64.283 63.200 0.009 0.000 0.879 164 S HN 0.731 nan 8.310 nan 0.000 0.528 165 D N 1.563 121.986 120.400 0.039 0.000 2.144 165 D HA -0.145 4.496 4.640 0.000 0.000 0.199 165 D C 2.183 178.514 176.300 0.051 0.000 0.984 165 D CA 1.885 55.918 54.000 0.056 0.000 0.834 165 D CB -0.323 40.505 40.800 0.047 0.000 0.955 165 D HN 0.691 nan 8.370 nan 0.000 0.465 166 S N -0.984 114.737 115.700 0.035 0.000 2.368 166 S HA -0.197 4.273 4.470 0.000 0.000 0.225 166 S C 2.151 176.770 174.600 0.032 0.000 1.030 166 S CA 1.441 59.659 58.200 0.031 0.000 0.999 166 S CB -0.781 62.431 63.200 0.019 0.000 0.844 166 S HN 0.202 nan 8.310 nan 0.000 0.459 167 S N 0.318 116.035 115.700 0.028 0.000 2.382 167 S HA -0.144 4.326 4.470 0.000 0.000 0.228 167 S C 2.131 176.754 174.600 0.038 0.000 1.027 167 S CA 1.120 59.334 58.200 0.023 0.000 0.991 167 S CB -1.135 62.075 63.200 0.016 0.000 0.823 167 S HN 0.728 nan 8.310 nan 0.000 0.469 168 c N 1.532 120.173 118.600 0.069 0.000 2.432 168 c HA 0.054 4.624 4.570 0.000 0.000 0.277 168 c C 2.608 176.785 174.090 0.146 0.000 1.249 168 c CA 1.249 57.649 56.329 0.119 0.000 1.725 168 c CB -1.257 41.327 42.510 0.123 0.000 2.028 168 c HN 0.649 nan 8.230 nan 0.000 0.477 169 K N 0.097 120.562 120.400 0.108 0.000 2.148 169 K HA -0.099 4.221 4.320 0.000 0.000 0.204 169 K C 2.370 179.017 176.600 0.077 0.000 1.050 169 K CA 1.392 57.745 56.287 0.110 0.000 0.942 169 K CB -0.322 32.228 32.500 0.083 0.000 0.724 169 K HN 0.436 nan 8.250 nan 0.000 0.446 170 S N 0.536 116.260 115.700 0.039 0.000 2.402 170 S HA -0.096 4.374 4.470 0.000 0.000 0.229 170 S C 1.944 176.520 174.600 -0.040 0.000 1.021 170 S CA 1.133 59.336 58.200 0.005 0.000 0.974 170 S CB -0.073 63.125 63.200 -0.003 0.000 0.800 170 S HN 0.405 nan 8.310 nan 0.000 0.484 171 A N -0.761 122.010 122.820 -0.082 0.000 1.970 171 A HA 0.186 4.506 4.320 0.000 0.000 0.216 171 A C 0.516 177.831 177.584 -0.449 0.000 1.170 171 A CA 0.717 52.578 52.037 -0.294 0.000 0.645 171 A CB -0.251 18.522 19.000 -0.378 0.000 0.816 171 A HN 0.634 nan 8.150 nan 0.000 0.447 172 Y N 0.225 120.554 120.300 0.050 0.000 2.470 172 Y HA 0.271 4.821 4.550 0.000 0.000 0.352 172 Y C -2.563 173.400 175.900 0.104 0.000 0.967 172 Y CA -2.581 55.583 58.100 0.107 0.000 1.121 172 Y CB 0.795 39.343 38.460 0.147 0.000 1.149 172 Y HN 0.159 nan 8.280 nan 0.000 0.641 173 P HA 0.065 nan 4.420 nan 0.000 0.267 173 P C 1.043 178.416 177.300 0.122 0.000 1.205 173 P CA 1.267 64.437 63.100 0.116 0.000 0.765 173 P CB 1.272 33.012 31.700 0.066 0.000 0.828 174 G N 3.096 111.956 108.800 0.101 0.000 2.184 174 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 174 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 174 G C 0.675 175.626 174.900 0.085 0.000 0.975 174 G CA 0.274 45.420 45.100 0.076 0.000 0.642 174 G HN 0.597 nan 8.290 nan 0.000 0.536 175 Q N -0.951 118.939 119.800 0.151 0.000 2.185 175 Q HA 0.338 4.678 4.340 0.000 0.000 0.234 175 Q C 0.387 176.525 176.000 0.231 0.000 0.819 175 Q CA -0.171 55.728 55.803 0.161 0.000 0.961 175 Q CB 1.116 30.003 28.738 0.249 0.000 1.140 175 Q HN 0.488 nan 8.270 nan 0.000 0.492 176 I N 2.670 123.366 120.570 0.209 0.000 2.312 176 I HA 0.163 4.333 4.170 0.000 0.000 0.290 176 I C 0.848 177.040 176.117 0.125 0.000 1.008 176 I CA 0.005 61.416 61.300 0.185 0.000 1.226 176 I CB 0.856 38.951 38.000 0.157 0.000 1.371 176 I HN 0.031 nan 8.210 nan 0.000 0.468 177 T N 1.529 116.154 114.554 0.118 0.000 2.897 177 T HA 0.221 4.571 4.350 0.000 0.000 0.278 177 T C 1.312 176.061 174.700 0.081 0.000 0.981 177 T CA -0.159 61.989 62.100 0.080 0.000 0.973 177 T CB 1.188 70.094 68.868 0.063 0.000 1.092 177 T HN 0.583 nan 8.240 nan 0.000 0.543 178 S N 0.320 116.053 115.700 0.055 0.000 2.500 178 S HA -0.085 4.385 4.470 0.000 0.000 0.239 178 S C 1.044 175.681 174.600 0.061 0.000 0.989 178 S CA 0.395 58.623 58.200 0.046 0.000 0.951 178 S CB -0.661 62.546 63.200 0.012 0.000 0.759 178 S HN 0.724 nan 8.310 nan 0.000 0.523 179 N N 0.817 119.568 118.700 0.085 0.000 2.251 179 N HA 0.374 5.114 4.740 0.000 0.000 0.217 179 N C -0.446 175.182 175.510 0.196 0.000 1.124 179 N CA 0.225 53.360 53.050 0.141 0.000 0.843 179 N CB 0.306 38.891 38.487 0.165 0.000 1.024 179 N HN 0.528 nan 8.380 nan 0.000 0.501 180 M N 0.255 119.958 119.600 0.171 0.000 2.572 180 M HA 0.483 4.963 4.480 0.000 0.000 0.299 180 M C -1.186 175.242 176.300 0.214 0.000 1.205 180 M CA -1.027 54.353 55.300 0.133 0.000 0.876 180 M CB 2.536 35.190 32.600 0.089 0.000 1.728 180 M HN -0.042 nan 8.290 nan 0.000 0.458 181 F N -1.115 118.865 119.950 0.050 0.000 2.643 181 F HA 0.846 5.373 4.527 0.000 0.000 0.314 181 F C -1.497 174.334 175.800 0.052 0.000 1.096 181 F CA -1.231 56.796 58.000 0.044 0.000 0.953 181 F CB 0.860 39.889 39.000 0.048 0.000 1.345 181 F HN 0.485 nan 8.300 nan 0.000 0.468 182 c N 2.080 120.815 118.600 0.226 0.000 2.366 182 c HA 0.914 5.484 4.570 0.000 0.000 0.345 182 c C 0.039 174.307 174.090 0.298 0.000 1.209 182 c CA -0.117 56.299 56.329 0.145 0.000 2.050 182 c CB 0.489 43.065 42.510 0.111 0.000 2.359 182 c HN 1.020 nan 8.230 nan 0.000 0.527 183 A N 2.643 125.625 122.820 0.271 0.000 2.530 183 A HA 0.637 4.957 4.320 0.000 0.000 0.279 183 A C -1.445 176.189 177.584 0.084 0.000 1.109 183 A CA -0.341 51.778 52.037 0.137 0.000 0.763 183 A CB 0.253 19.254 19.000 0.002 0.000 1.257 183 A HN 0.796 nan 8.150 nan 0.000 0.424 184 Y N 2.546 122.877 120.300 0.052 0.000 2.341 184 Y HA 0.350 4.901 4.550 0.000 0.000 0.340 184 Y C 1.191 177.106 175.900 0.024 0.000 0.997 184 Y CA -0.449 57.672 58.100 0.034 0.000 1.149 184 Y CB 1.364 39.842 38.460 0.030 0.000 1.171 184 Y HN 0.625 nan 8.280 nan 0.000 0.494 185 L N 2.326 123.627 121.223 0.129 0.000 2.395 185 L HA -0.080 4.260 4.340 0.000 0.000 0.218 185 L C 2.115 179.027 176.870 0.070 0.000 1.130 185 L CA 0.620 55.501 54.840 0.069 0.000 0.826 185 L CB -0.090 41.987 42.059 0.030 0.000 0.941 185 L HN 0.713 nan 8.230 nan 0.000 0.451 186 E N 1.269 121.529 120.200 0.100 0.000 2.482 186 E HA 0.012 4.362 4.350 0.000 0.000 0.196 186 E C 0.721 177.349 176.600 0.048 0.000 1.047 186 E CA 0.768 57.206 56.400 0.064 0.000 0.869 186 E CB 0.110 29.846 29.700 0.059 0.000 0.836 186 E HN 0.257 nan 8.360 nan 0.000 0.520 187 G N 1.731 110.572 108.800 0.067 0.000 3.292 187 G HA2 -0.190 3.770 3.960 0.000 0.000 0.636 187 G HA3 -0.190 3.770 3.960 0.000 0.000 0.636 187 G C -0.721 174.188 174.900 0.015 0.000 1.069 187 G CA -0.122 45.004 45.100 0.043 0.000 0.890 187 G HN 0.213 nan 8.290 nan 0.000 0.427 188 K N 0.324 120.718 120.400 -0.011 0.000 5.663 188 K HA 0.029 4.349 4.320 0.000 0.000 0.861 188 K C -0.760 175.927 176.600 0.145 0.000 2.175 188 K CA 1.018 57.307 56.287 0.003 0.000 1.596 188 K CB -0.346 32.023 32.500 -0.217 0.000 2.697 188 K HN 1.009 nan 8.250 nan 0.000 0.196 189 D N 0.223 120.692 120.400 0.115 0.000 2.755 189 D HA 0.244 4.884 4.640 0.000 0.000 0.277 189 D C -0.931 175.432 176.300 0.105 0.000 1.261 189 D CA 0.152 54.235 54.000 0.138 0.000 0.759 189 D CB 1.430 42.292 40.800 0.103 0.000 1.279 189 D HN 0.317 nan 8.370 nan 0.000 0.420 190 S N -0.285 115.494 115.700 0.132 0.000 2.614 190 S HA 0.687 5.157 4.470 0.000 0.000 0.265 190 S C 0.196 174.832 174.600 0.060 0.000 1.303 190 S CA -0.419 57.843 58.200 0.102 0.000 1.000 190 S CB 1.327 64.623 63.200 0.161 0.000 0.935 190 S HN 0.660 nan 8.310 nan 0.000 0.551 191 c N 0.142 118.781 118.600 0.066 0.000 3.316 191 c HA 0.545 5.115 4.570 0.000 0.000 0.360 191 c C -1.122 173.036 174.090 0.113 0.000 1.560 191 c CA -0.512 55.855 56.329 0.064 0.000 1.229 191 c CB 1.045 43.576 42.510 0.035 0.000 1.823 191 c HN 1.022 nan 8.230 nan 0.000 0.440 192 Q N 0.557 120.439 119.800 0.136 0.000 2.315 192 Q HA 0.412 4.753 4.340 0.000 0.000 0.289 192 Q C 1.025 177.220 176.000 0.324 0.000 1.044 192 Q CA 2.212 58.139 55.803 0.208 0.000 0.920 192 Q CB 0.248 29.122 28.738 0.226 0.000 1.214 192 Q HN 1.495 nan 8.270 nan 0.000 0.392 193 G N 2.458 111.451 108.800 0.321 0.000 2.217 193 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 193 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 193 G C 0.489 175.632 174.900 0.405 0.000 0.990 193 G CA 0.229 45.575 45.100 0.409 0.000 0.627 193 G HN 0.648 nan 8.290 nan 0.000 0.522 194 D N 0.563 121.125 120.400 0.270 0.000 2.354 194 D HA 0.179 4.819 4.640 0.000 0.000 0.209 194 D C 1.563 177.965 176.300 0.170 0.000 1.015 194 D CA 0.945 55.071 54.000 0.210 0.000 0.867 194 D CB 0.259 41.146 40.800 0.145 0.000 0.933 194 D HN 0.469 nan 8.370 nan 0.000 0.520 195 S N -0.505 115.286 115.700 0.152 0.000 2.558 195 S HA 0.232 4.702 4.470 0.000 0.000 0.293 195 S C 1.496 176.163 174.600 0.110 0.000 1.292 195 S CA 1.076 59.348 58.200 0.121 0.000 1.063 195 S CB 0.438 63.723 63.200 0.141 0.000 0.831 195 S HN 0.475 nan 8.310 nan 0.000 0.499 196 G N 3.137 111.997 108.800 0.101 0.000 2.241 196 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 196 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 196 G C 0.627 175.591 174.900 0.107 0.000 0.998 196 G CA 0.255 45.409 45.100 0.089 0.000 0.621 196 G HN 1.338 nan 8.290 nan 0.000 0.519 197 G N 0.647 109.524 108.800 0.128 0.000 2.588 197 G HA2 0.655 4.615 3.960 0.000 0.000 0.281 197 G HA3 0.655 4.615 3.960 0.000 0.000 0.281 197 G C -2.234 172.754 174.900 0.146 0.000 1.236 197 G CA -0.427 44.757 45.100 0.140 0.000 0.969 197 G HN 0.328 nan 8.290 nan 0.000 0.504 198 P HA 0.349 nan 4.420 nan 0.000 0.286 198 P C -0.839 176.525 177.300 0.105 0.000 1.261 198 P CA -0.439 62.757 63.100 0.159 0.000 0.821 198 P CB 1.925 33.798 31.700 0.288 0.000 1.013 199 V N 3.528 123.482 119.914 0.068 0.000 2.349 199 V HA 0.239 4.359 4.120 0.000 0.000 0.284 199 V C 0.203 176.307 176.094 0.016 0.000 1.014 199 V CA -0.635 61.666 62.300 0.002 0.000 0.826 199 V CB 1.734 33.513 31.823 -0.073 0.000 1.009 199 V HN 0.265 nan 8.190 nan 0.000 0.431 200 V N 4.069 123.987 119.914 0.007 0.000 2.459 200 V HA 0.527 4.648 4.120 0.000 0.000 0.295 200 V C -0.309 175.770 176.094 -0.025 0.000 1.029 200 V CA -0.302 61.976 62.300 -0.038 0.000 0.874 200 V CB 1.845 33.620 31.823 -0.079 0.000 0.985 200 V HN 0.980 nan 8.190 nan 0.000 0.438 201 c N 3.274 121.847 118.600 -0.046 0.000 2.446 201 c HA 0.518 5.088 4.570 0.000 0.000 0.329 201 c C 0.680 174.743 174.090 -0.045 0.000 1.166 201 c CA -0.513 55.789 56.329 -0.045 0.000 1.341 201 c CB 0.636 43.102 42.510 -0.073 0.000 1.970 201 c HN 1.227 nan 8.230 nan 0.000 0.452 202 S N 0.688 116.371 115.700 -0.029 0.000 3.549 202 S HA -0.101 4.369 4.470 0.000 0.000 0.366 202 S C 1.046 175.628 174.600 -0.030 0.000 1.012 202 S CA 1.202 59.387 58.200 -0.025 0.000 1.141 202 S CB -1.907 61.275 63.200 -0.030 0.000 0.910 202 S HN 2.933 nan 8.310 nan 0.000 0.471 203 G N -0.960 107.820 108.800 -0.033 0.000 2.148 203 G HA2 -0.296 3.665 3.960 0.000 0.000 0.254 203 G HA3 -0.296 3.665 3.960 0.000 0.000 0.254 203 G C 0.065 174.914 174.900 -0.084 0.000 0.981 203 G CA 0.783 45.854 45.100 -0.049 0.000 0.670 203 G HN 0.876 nan 8.290 nan 0.000 0.528 210 Q N 1.959 121.777 119.800 0.030 0.000 2.391 210 Q HA 0.473 4.813 4.340 0.000 0.000 0.211 210 Q C 0.641 176.794 176.000 0.254 0.000 0.908 210 Q CA 0.861 56.699 55.803 0.059 0.000 0.920 210 Q CB 1.566 30.260 28.738 -0.072 0.000 1.056 210 Q HN 0.744 nan 8.270 nan 0.000 0.523 211 G N 0.171 109.140 108.800 0.281 0.000 2.672 211 G HA2 0.665 4.626 3.960 0.000 0.000 0.292 211 G HA3 0.665 4.626 3.960 0.000 0.000 0.292 211 G C -1.282 173.734 174.900 0.194 0.000 1.375 211 G CA -0.583 44.730 45.100 0.355 0.000 0.890 211 G HN 0.014 nan 8.290 nan 0.000 0.476 212 I N 0.748 121.426 120.570 0.179 0.000 2.465 212 I HA 0.252 4.422 4.170 0.000 0.000 0.291 212 I C 0.087 176.326 176.117 0.202 0.000 1.014 212 I CA -1.087 60.306 61.300 0.155 0.000 1.093 212 I CB 2.332 40.389 38.000 0.095 0.000 1.267 212 I HN 0.135 nan 8.210 nan 0.000 0.431 213 V N 5.088 125.140 119.914 0.230 0.000 2.509 213 V HA -0.052 4.068 4.120 0.000 0.000 0.297 213 V C 0.832 176.916 176.094 -0.016 0.000 1.014 213 V CA 0.818 63.204 62.300 0.143 0.000 1.127 213 V CB 0.603 32.526 31.823 0.166 0.000 0.925 213 V HN 0.990 nan 8.190 nan 0.000 0.480 214 S N 4.987 120.565 115.700 -0.203 0.000 3.334 214 S HA 0.376 4.846 4.470 0.000 0.000 0.224 214 S C -0.084 174.529 174.600 0.022 0.000 0.959 214 S CA 0.085 58.249 58.200 -0.060 0.000 0.815 214 S CB 0.590 63.784 63.200 -0.009 0.000 0.861 214 S HN 0.895 nan 8.310 nan 0.000 0.596 215 W N -0.052 121.044 121.300 -0.341 0.000 2.937 215 W HA 0.623 5.283 4.660 0.000 0.000 0.360 215 W C -0.541 175.781 176.519 -0.327 0.000 1.215 215 W CA -0.468 56.704 57.345 -0.287 0.000 1.183 215 W CB 0.322 29.627 29.460 -0.257 0.000 1.458 215 W HN 0.621 nan 8.180 nan 0.000 0.574 216 G N 0.213 109.040 108.800 0.045 0.000 2.441 216 G HA2 0.413 4.373 3.960 0.000 0.000 0.294 216 G HA3 0.413 4.373 3.960 0.000 0.000 0.294 216 G C -1.843 173.204 174.900 0.244 0.000 1.393 216 G CA -0.176 44.839 45.100 -0.141 0.000 0.796 216 G HN 0.703 nan 8.290 nan 0.000 0.494 220 c N 1.002 119.633 118.600 0.052 0.000 3.359 220 c HA 0.807 5.377 4.570 0.000 0.000 0.194 220 c C -0.566 173.548 174.090 0.041 0.000 1.659 220 c CA -0.690 55.665 56.329 0.043 0.000 1.338 220 c CB -0.837 41.693 42.510 0.033 0.000 2.109 220 c HN 0.624 nan 8.230 nan 0.000 0.518 221 Q N -0.357 119.468 119.800 0.042 0.000 2.938 221 Q HA 0.067 4.407 4.340 0.000 0.000 0.230 221 Q C -0.809 175.206 176.000 0.025 0.000 1.008 221 Q CA -0.379 55.441 55.803 0.030 0.000 0.925 221 Q CB 0.679 29.434 28.738 0.029 0.000 2.116 221 Q HN 0.253 nan 8.270 nan 0.000 0.515 222 K N 1.114 121.524 120.400 0.016 0.000 2.511 222 K HA 0.027 4.348 4.320 0.000 0.000 0.280 222 K C 0.519 177.111 176.600 -0.012 0.000 1.008 222 K CA 1.593 57.885 56.287 0.010 0.000 1.050 222 K CB -0.895 31.608 32.500 0.005 0.000 0.889 222 K HN 0.813 nan 8.250 nan 0.000 0.484 223 N N 1.166 119.856 118.700 -0.017 0.000 2.909 223 N HA -0.192 4.548 4.740 0.000 0.000 0.242 223 N C -1.055 174.378 175.510 -0.129 0.000 0.975 223 N CA 1.419 54.433 53.050 -0.060 0.000 0.921 223 N CB -0.645 37.803 38.487 -0.065 0.000 1.112 223 N HN 0.661 nan 8.380 nan 0.000 0.581 224 K N 0.201 120.550 120.400 -0.085 0.000 2.687 224 K HA 0.278 4.598 4.320 0.000 0.000 0.197 224 K C -2.633 173.996 176.600 0.048 0.000 1.049 224 K CA -1.340 54.877 56.287 -0.116 0.000 1.030 224 K CB 1.823 34.300 32.500 -0.039 0.000 1.261 224 K HN 0.019 nan 8.250 nan 0.000 0.565 225 P HA 0.070 nan 4.420 nan 0.000 0.276 225 P C 0.252 177.601 177.300 0.081 0.000 1.261 225 P CA -0.292 62.873 63.100 0.107 0.000 0.800 225 P CB 0.680 32.435 31.700 0.093 0.000 1.066 226 G N -0.516 108.294 108.800 0.017 0.000 2.527 226 G HA2 0.420 4.380 3.960 0.000 0.000 0.248 226 G HA3 0.420 4.380 3.960 0.000 0.000 0.248 226 G C -0.626 173.939 174.900 -0.558 0.000 1.231 226 G CA -0.329 44.608 45.100 -0.272 0.000 0.838 226 G HN 0.334 nan 8.290 nan 0.000 0.570 227 V N 1.451 120.686 119.914 -1.132 0.000 2.555 227 V HA 0.526 4.646 4.120 0.000 0.000 0.302 227 V C -1.042 174.231 176.094 -1.370 0.000 1.038 227 V CA -0.670 60.887 62.300 -1.239 0.000 0.887 227 V CB 1.252 31.921 31.823 -1.923 0.000 0.991 227 V HN 0.646 nan 8.190 nan 0.000 0.434 228 Y N 0.415 120.279 120.300 -0.727 0.000 2.477 228 Y HA 0.478 5.029 4.550 0.000 0.000 0.347 228 Y C 0.671 176.264 175.900 -0.511 0.000 0.981 228 Y CA -0.844 56.846 58.100 -0.684 0.000 1.033 228 Y CB 2.021 39.809 38.460 -1.120 0.000 1.245 228 Y HN 0.567 nan 8.280 nan 0.000 0.455 229 T N 2.701 117.209 114.554 -0.077 0.000 2.888 229 T HA 0.051 4.401 4.350 0.000 0.000 0.301 229 T C 0.081 174.923 174.700 0.236 0.000 1.001 229 T CA -0.416 61.724 62.100 0.067 0.000 1.147 229 T CB 0.202 69.092 68.868 0.036 0.000 0.931 229 T HN 0.392 nan 8.240 nan 0.000 0.541 230 K N 3.818 124.444 120.400 0.377 0.000 2.183 230 K HA 0.215 4.535 4.320 0.000 0.000 0.272 230 K C 1.012 177.862 176.600 0.417 0.000 1.113 230 K CA -0.329 56.255 56.287 0.495 0.000 0.949 230 K CB -0.127 32.614 32.500 0.401 0.000 1.365 230 K HN 0.395 nan 8.250 nan 0.000 0.420 231 V N 3.152 123.289 119.914 0.372 0.000 2.469 231 V HA -0.347 3.773 4.120 0.000 0.000 0.251 231 V C 2.346 178.604 176.094 0.273 0.000 1.064 231 V CA 1.875 64.382 62.300 0.345 0.000 1.066 231 V CB -0.986 30.974 31.823 0.227 0.000 0.667 231 V HN 0.996 nan 8.190 nan 0.000 0.461 232 c N 0.514 119.205 118.600 0.152 0.000 2.409 232 c HA -0.111 4.459 4.570 0.000 0.000 0.284 232 c C 2.291 176.393 174.090 0.021 0.000 1.354 232 c CA 0.742 57.111 56.329 0.066 0.000 1.787 232 c CB -1.699 40.817 42.510 0.010 0.000 1.900 232 c HN 0.572 nan 8.230 nan 0.000 0.520 233 N N 0.148 118.823 118.700 -0.042 0.000 2.512 233 N HA 0.019 4.760 4.740 0.000 0.000 0.183 233 N C 0.718 175.962 175.510 -0.444 0.000 1.073 233 N CA 1.044 53.921 53.050 -0.288 0.000 0.911 233 N CB -0.396 37.799 38.487 -0.487 0.000 0.964 233 N HN 0.770 nan 8.380 nan 0.000 0.447 234 Y N -1.147 119.217 120.300 0.107 0.000 2.531 234 Y HA 0.270 4.820 4.550 0.000 0.000 0.249 234 Y C 1.749 177.788 175.900 0.232 0.000 1.168 234 Y CA -0.312 57.908 58.100 0.200 0.000 1.226 234 Y CB 0.184 38.769 38.460 0.207 0.000 1.177 234 Y HN -0.203 nan 8.280 nan 0.000 0.527 235 V N -0.087 119.959 119.914 0.220 0.000 2.295 235 V HA -0.309 3.811 4.120 0.000 0.000 0.246 235 V C 2.315 178.485 176.094 0.126 0.000 1.049 235 V CA 2.484 64.876 62.300 0.153 0.000 1.024 235 V CB -0.882 30.991 31.823 0.083 0.000 0.648 235 V HN 0.578 nan 8.190 nan 0.000 0.447 236 S N -1.053 114.719 115.700 0.120 0.000 2.382 236 S HA -0.285 4.185 4.470 0.000 0.000 0.228 236 S C 1.688 176.365 174.600 0.128 0.000 1.027 236 S CA 1.483 59.738 58.200 0.091 0.000 0.991 236 S CB -0.870 62.375 63.200 0.075 0.000 0.823 236 S HN 0.736 nan 8.310 nan 0.000 0.469 237 W N 2.206 123.543 121.300 0.062 0.000 2.381 237 W HA 0.111 4.771 4.660 0.000 0.000 0.301 237 W C 1.753 178.287 176.519 0.024 0.000 1.205 237 W CA 0.957 58.350 57.345 0.080 0.000 1.285 237 W CB -0.356 29.240 29.460 0.227 0.000 1.133 237 W HN 0.243 nan 8.180 nan 0.000 0.521 238 I N 0.812 121.443 120.570 0.103 0.000 2.202 238 I HA -0.326 3.844 4.170 0.000 0.000 0.242 238 I C 2.400 178.314 176.117 -0.338 0.000 1.091 238 I CA 1.655 62.843 61.300 -0.187 0.000 1.368 238 I CB -0.576 37.448 38.000 0.041 0.000 1.058 238 I HN -0.090 nan 8.210 nan 0.000 0.410 239 K N 0.407 120.695 120.400 -0.186 0.000 2.057 239 K HA -0.225 4.095 4.320 0.000 0.000 0.207 239 K C 2.164 178.612 176.600 -0.253 0.000 1.049 239 K CA 1.463 57.629 56.287 -0.202 0.000 0.931 239 K CB -0.200 32.239 32.500 -0.102 0.000 0.714 239 K HN 0.413 nan 8.250 nan 0.000 0.440 240 Q N -0.133 119.522 119.800 -0.241 0.000 2.119 240 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 240 Q C 2.067 177.861 176.000 -0.343 0.000 0.972 240 Q CA 1.611 57.275 55.803 -0.231 0.000 0.847 240 Q CB -0.058 28.584 28.738 -0.160 0.000 0.903 240 Q HN 0.299 nan 8.270 nan 0.000 0.433 241 T N 1.281 115.498 114.554 -0.562 0.000 2.777 241 T HA -0.067 4.283 4.350 0.000 0.000 0.266 241 T C 1.888 176.237 174.700 -0.584 0.000 1.040 241 T CA 0.824 62.539 62.100 -0.642 0.000 1.141 241 T CB -0.122 68.098 68.868 -1.081 0.000 0.868 241 T HN 0.186 nan 8.240 nan 0.000 0.444 242 I N 1.382 121.499 120.570 -0.754 0.000 2.226 242 I HA -0.168 4.002 4.170 0.000 0.000 0.245 242 I C 2.873 178.782 176.117 -0.346 0.000 1.100 242 I CA 1.067 61.843 61.300 -0.874 0.000 1.374 242 I CB -0.412 36.976 38.000 -1.020 0.000 1.057 242 I HN 0.192 nan 8.210 nan 0.000 0.413 243 A N -0.374 122.289 122.820 -0.261 0.000 2.015 243 A HA -0.134 4.186 4.320 0.000 0.000 0.219 243 A C 2.318 179.856 177.584 -0.077 0.000 1.163 243 A CA 1.783 53.742 52.037 -0.130 0.000 0.646 243 A CB -0.411 18.519 19.000 -0.118 0.000 0.806 243 A HN 0.380 nan 8.150 nan 0.000 0.448 244 S N -0.096 115.542 115.700 -0.102 0.000 2.575 244 S HA 0.139 4.609 4.470 0.000 0.000 0.215 244 S C 0.530 175.133 174.600 0.004 0.000 0.966 244 S CA -0.328 57.840 58.200 -0.052 0.000 0.911 244 S CB -0.111 63.043 63.200 -0.077 0.000 0.780 244 S HN 0.589 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.734 118.700 0.057 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.160 53.050 0.183 0.000 0.885 245 N CB 0.000 38.672 38.487 0.308 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667