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 1tgb_1_A 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 0.000 176.103 176.117 -0.024 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 3.869 123.784 119.914 0.000 0.000 2.407 17 V HA 0.707 4.827 4.120 0.001 0.000 0.278 17 V C 1.068 177.183 176.094 0.035 0.000 1.037 17 V CA 0.193 62.498 62.300 0.008 0.000 0.900 17 V CB 1.155 32.985 31.823 0.011 0.000 0.983 17 V HN 1.137 nan 8.190 nan 0.000 0.459 18 G N 3.317 112.135 108.800 0.031 0.000 2.289 18 G HA2 -0.001 3.959 3.960 0.001 0.000 0.280 18 G HA3 -0.001 3.959 3.960 0.001 0.000 0.280 18 G C 0.304 175.255 174.900 0.084 0.000 1.089 18 G CA 0.311 45.441 45.100 0.051 0.000 0.939 18 G HN 1.377 nan 8.290 nan 0.000 0.499 19 G N -0.642 108.199 108.800 0.068 0.000 3.291 19 G HA2 0.995 4.955 3.960 0.001 0.000 0.173 19 G HA3 0.995 4.955 3.960 0.001 0.000 0.173 19 G C -0.531 174.476 174.900 0.178 0.000 1.099 19 G CA -0.057 45.106 45.100 0.105 0.000 0.794 19 G HN 1.568 nan 8.290 nan 0.000 0.651 20 Y N -2.464 117.831 120.300 -0.009 0.000 2.656 20 Y HA 0.661 5.212 4.550 0.001 0.000 0.334 20 Y C -0.437 175.444 175.900 -0.031 0.000 1.179 20 Y CA -1.284 56.808 58.100 -0.015 0.000 1.050 20 Y CB 0.607 39.061 38.460 -0.010 0.000 1.308 20 Y HN 0.426 nan 8.280 nan 0.000 0.456 21 T N 1.746 116.342 114.554 0.070 0.000 2.784 21 T HA 0.051 4.402 4.350 0.001 0.000 0.291 21 T C 0.952 175.663 174.700 0.019 0.000 0.942 21 T CA -0.045 62.048 62.100 -0.012 0.000 1.161 21 T CB 0.187 69.078 68.868 0.037 0.000 0.885 21 T HN 0.901 nan 8.240 nan 0.000 0.534 22 c N 2.779 121.286 118.600 -0.155 0.000 2.385 22 c HA 0.208 4.778 4.570 0.001 0.000 0.275 22 c C 1.734 175.844 174.090 0.033 0.000 1.207 22 c CA 0.721 56.989 56.329 -0.102 0.000 1.760 22 c CB -1.704 40.685 42.510 -0.202 0.000 2.051 22 c HN 1.271 nan 8.230 nan 0.000 0.467 23 G N -0.940 107.861 108.800 0.001 0.000 3.069 23 G HA2 0.419 4.379 3.960 0.001 0.000 0.686 23 G HA3 0.419 4.379 3.960 0.001 0.000 0.686 23 G C -0.530 174.360 174.900 -0.018 0.000 1.161 23 G CA -0.429 44.678 45.100 0.011 0.000 0.804 23 G HN 1.090 nan 8.290 nan 0.000 0.608 24 A N 2.406 125.224 122.820 -0.004 0.000 2.515 24 A HA 0.547 4.868 4.320 0.001 0.000 0.263 24 A C 1.422 179.000 177.584 -0.011 0.000 1.096 24 A CA 1.061 53.097 52.037 -0.002 0.000 0.769 24 A CB -0.198 18.812 19.000 0.015 0.000 1.040 24 A HN 2.025 nan 8.150 nan 0.000 0.505 25 N N 1.198 119.883 118.700 -0.026 0.000 2.901 25 N HA -0.134 4.606 4.740 0.001 0.000 0.248 25 N C 0.722 176.203 175.510 -0.048 0.000 1.044 25 N CA 1.567 54.599 53.050 -0.029 0.000 0.847 25 N CB -1.663 36.820 38.487 -0.007 0.000 1.127 25 N HN 0.699 nan 8.380 nan 0.000 0.562 26 T N -0.554 113.963 114.554 -0.062 0.000 3.113 26 T HA 0.136 4.486 4.350 0.001 0.000 0.256 26 T C 0.902 175.528 174.700 -0.124 0.000 1.131 26 T CA 0.631 62.691 62.100 -0.065 0.000 1.074 26 T CB 0.582 69.429 68.868 -0.034 0.000 0.944 26 T HN 0.064 nan 8.240 nan 0.000 0.516 27 V N 4.243 124.019 119.914 -0.230 0.000 2.260 27 V HA 0.196 4.316 4.120 0.001 0.000 0.263 27 V C -1.245 174.526 176.094 -0.539 0.000 1.036 27 V CA -1.557 60.449 62.300 -0.490 0.000 0.874 27 V CB 1.323 32.850 31.823 -0.493 0.000 1.116 27 V HN 0.163 nan 8.190 nan 0.000 0.454 28 P HA -0.184 nan 4.420 nan 0.000 0.220 28 P C 0.850 178.086 177.300 -0.107 0.000 1.144 28 P CA 1.628 64.627 63.100 -0.169 0.000 0.800 28 P CB 0.147 31.823 31.700 -0.041 0.000 0.772 29 Y N -1.754 118.567 120.300 0.036 0.000 2.457 29 Y HA 0.477 5.027 4.550 0.001 0.000 0.263 29 Y C 1.157 177.093 175.900 0.060 0.000 1.164 29 Y CA -1.279 56.849 58.100 0.047 0.000 1.274 29 Y CB -1.277 37.206 38.460 0.039 0.000 1.097 29 Y HN -0.115 nan 8.280 nan 0.000 0.523 30 Q N 1.875 121.588 119.800 -0.146 0.000 2.296 30 Q HA 0.478 4.818 4.340 0.001 0.000 0.262 30 Q C -1.313 174.782 176.000 0.157 0.000 0.981 30 Q CA -0.187 55.613 55.803 -0.004 0.000 0.905 30 Q CB 1.169 29.794 28.738 -0.188 0.000 1.186 30 Q HN 0.257 nan 8.270 nan 0.000 0.399 31 V N 3.406 123.457 119.914 0.229 0.000 2.680 31 V HA 0.581 4.701 4.120 0.001 0.000 0.309 31 V C -0.859 175.405 176.094 0.284 0.000 1.052 31 V CA -0.562 61.868 62.300 0.216 0.000 0.908 31 V CB 2.300 34.202 31.823 0.131 0.000 1.001 31 V HN 0.871 nan 8.190 nan 0.000 0.431 32 S N 5.588 121.370 115.700 0.138 0.000 2.451 32 S HA 0.700 5.170 4.470 0.001 0.000 0.301 32 S C -0.903 173.589 174.600 -0.180 0.000 1.116 32 S CA -0.637 57.549 58.200 -0.022 0.000 1.093 32 S CB 0.692 63.688 63.200 -0.341 0.000 1.017 32 S HN 0.537 nan 8.310 nan 0.000 0.482 33 L N 4.947 125.937 121.223 -0.389 0.000 2.307 33 L HA 0.585 4.925 4.340 0.001 0.000 0.282 33 L C 0.584 177.043 176.870 -0.686 0.000 1.051 33 L CA -0.770 53.739 54.840 -0.552 0.000 0.804 33 L CB 1.027 42.630 42.059 -0.760 0.000 1.197 33 L HN 0.686 nan 8.230 nan 0.000 0.431 38 G N 0.668 109.304 108.800 -0.272 0.000 2.213 38 G HA2 -0.134 3.826 3.960 0.001 0.000 0.236 38 G HA3 -0.134 3.826 3.960 0.001 0.000 0.236 38 G C -0.152 174.773 174.900 0.042 0.000 0.991 38 G CA 0.670 45.710 45.100 -0.100 0.000 0.629 38 G HN 2.072 nan 8.290 nan 0.000 0.517 39 Y N -3.122 117.167 120.300 -0.019 0.000 2.583 39 Y HA 0.621 5.171 4.550 0.001 0.000 0.330 39 Y C -0.387 175.535 175.900 0.038 0.000 1.185 39 Y CA -1.150 56.943 58.100 -0.011 0.000 1.107 39 Y CB 0.111 38.560 38.460 -0.019 0.000 1.344 39 Y HN 0.404 nan 8.280 nan 0.000 0.463 40 H N 3.731 122.803 119.070 0.004 0.000 3.217 40 H HA 0.122 4.678 4.556 0.001 0.000 0.272 40 H C 0.057 175.482 175.328 0.161 0.000 0.929 40 H CA 1.015 57.018 56.048 -0.074 0.000 1.425 40 H CB 0.284 29.928 29.762 -0.197 0.000 1.505 40 H HN 0.651 nan 8.280 nan 0.000 0.542 41 F N 1.416 121.090 119.950 -0.460 0.000 2.767 41 F HA 0.429 4.956 4.527 0.001 0.000 0.323 41 F C -0.417 175.212 175.800 -0.285 0.000 1.091 41 F CA -0.710 57.135 58.000 -0.257 0.000 1.192 41 F CB -0.029 38.911 39.000 -0.100 0.000 1.056 41 F HN 0.398 nan 8.300 nan 0.000 0.571 42 c N 0.501 118.485 118.600 -1.028 0.000 3.285 42 c HA 0.770 5.340 4.570 0.001 0.000 0.325 42 c C 0.585 174.437 174.090 -0.397 0.000 1.304 42 c CA -0.575 55.437 56.329 -0.527 0.000 1.319 42 c CB 1.174 43.440 42.510 -0.407 0.000 1.640 42 c HN 0.674 nan 8.230 nan 0.000 0.477 43 G N -0.035 108.745 108.800 -0.033 0.000 2.552 43 G HA2 0.852 4.813 3.960 0.001 0.000 0.318 43 G HA3 0.852 4.813 3.960 0.001 0.000 0.318 43 G C -0.344 174.589 174.900 0.055 0.000 1.240 43 G CA 0.127 45.314 45.100 0.144 0.000 1.002 43 G HN 1.442 nan 8.290 nan 0.000 0.493 44 G N -1.717 107.154 108.800 0.119 0.000 2.506 44 G HA2 0.522 4.482 3.960 0.001 0.000 0.292 44 G HA3 0.522 4.482 3.960 0.001 0.000 0.292 44 G C -1.297 173.694 174.900 0.152 0.000 1.425 44 G CA -0.341 44.818 45.100 0.098 0.000 0.788 44 G HN 0.877 nan 8.290 nan 0.000 0.490 45 S N -0.590 115.199 115.700 0.148 0.000 2.500 45 S HA 0.564 5.035 4.470 0.001 0.000 0.301 45 S C -0.660 174.040 174.600 0.166 0.000 1.092 45 S CA -0.517 57.800 58.200 0.195 0.000 1.030 45 S CB 1.762 65.056 63.200 0.157 0.000 1.031 45 S HN 0.767 nan 8.310 nan 0.000 0.483 46 L N 4.711 126.050 121.223 0.193 0.000 2.313 46 L HA 0.466 4.807 4.340 0.001 0.000 0.282 46 L C 0.537 177.490 176.870 0.139 0.000 1.092 46 L CA 0.177 55.113 54.840 0.160 0.000 0.831 46 L CB 0.154 42.306 42.059 0.155 0.000 1.159 46 L HN 0.832 nan 8.230 nan 0.000 0.442 47 I N 1.627 122.274 120.570 0.129 0.000 4.187 47 I HA 0.321 4.492 4.170 0.001 0.000 0.326 47 I C 0.337 176.509 176.117 0.091 0.000 1.302 47 I CA -0.165 61.189 61.300 0.091 0.000 1.196 47 I CB -0.197 37.842 38.000 0.065 0.000 1.095 47 I HN 0.703 nan 8.210 nan 0.000 0.411 48 N N 0.714 119.497 118.700 0.139 0.000 3.439 48 N HA 0.110 4.850 4.740 0.001 0.000 0.313 48 N C 0.295 175.887 175.510 0.136 0.000 1.598 48 N CA 0.127 53.252 53.050 0.125 0.000 0.830 48 N CB 0.832 39.393 38.487 0.124 0.000 1.849 48 N HN -0.035 nan 8.380 nan 0.000 0.598 49 S N -1.108 114.658 115.700 0.110 0.000 2.453 49 S HA -0.090 4.381 4.470 0.001 0.000 0.231 49 S C 1.117 175.748 174.600 0.052 0.000 1.005 49 S CA 0.810 59.054 58.200 0.073 0.000 0.949 49 S CB -0.348 62.885 63.200 0.054 0.000 0.774 49 S HN 0.572 nan 8.310 nan 0.000 0.510 50 Q N -1.002 118.845 119.800 0.078 0.000 2.281 50 Q HA 0.249 4.589 4.340 0.001 0.000 0.215 50 Q C -1.010 174.862 176.000 -0.213 0.000 0.867 50 Q CA -0.070 55.695 55.803 -0.063 0.000 0.940 50 Q CB 0.490 29.172 28.738 -0.094 0.000 1.111 50 Q HN 0.616 nan 8.270 nan 0.000 0.513 51 W N 0.227 121.529 121.300 0.003 0.000 2.819 51 W HA 0.547 5.207 4.660 0.000 0.000 0.337 51 W C -0.786 175.740 176.519 0.012 0.000 1.077 51 W CA -0.632 56.712 57.345 -0.001 0.000 1.226 51 W CB 1.402 30.850 29.460 -0.019 0.000 1.419 51 W HN -0.380 nan 8.180 nan 0.000 0.502 52 V N 3.046 123.134 119.914 0.291 0.000 2.735 52 V HA 0.591 4.711 4.120 0.001 0.000 0.310 52 V C -0.991 175.220 176.094 0.195 0.000 1.061 52 V CA -1.185 61.225 62.300 0.184 0.000 0.913 52 V CB 1.964 33.851 31.823 0.106 0.000 1.005 52 V HN 0.327 nan 8.190 nan 0.000 0.428 53 V N 3.672 123.672 119.914 0.144 0.000 2.555 53 V HA 0.877 4.998 4.120 0.001 0.000 0.302 53 V C -0.105 176.039 176.094 0.084 0.000 1.038 53 V CA 0.397 62.769 62.300 0.119 0.000 0.887 53 V CB 2.024 33.910 31.823 0.105 0.000 0.991 53 V HN 1.053 nan 8.190 nan 0.000 0.434 54 S N 4.499 120.233 115.700 0.057 0.000 2.819 54 S HA 0.882 5.353 4.470 0.001 0.000 0.299 54 S C -0.420 174.151 174.600 -0.047 0.000 1.192 54 S CA 0.009 58.213 58.200 0.007 0.000 0.847 54 S CB 1.666 64.858 63.200 -0.014 0.000 1.224 54 S HN 1.490 nan 8.310 nan 0.000 0.537 55 A N 0.594 123.332 122.820 -0.136 0.000 2.340 55 A HA 0.728 5.049 4.320 0.001 0.000 0.268 55 A C 1.245 178.634 177.584 -0.325 0.000 1.100 55 A CA 0.195 52.076 52.037 -0.260 0.000 0.803 55 A CB 0.154 18.862 19.000 -0.487 0.000 1.043 55 A HN 1.407 nan 8.150 nan 0.000 0.488 56 A N 0.721 123.290 122.820 -0.419 0.000 1.969 56 A HA -0.122 4.199 4.320 0.001 0.000 0.218 56 A C 1.690 178.997 177.584 -0.462 0.000 1.169 56 A CA 1.622 53.310 52.037 -0.580 0.000 0.635 56 A CB -0.966 17.235 19.000 -1.330 0.000 0.810 56 A HN 1.064 nan 8.150 nan 0.000 0.445 57 H N -2.387 116.517 119.070 -0.277 0.000 2.563 57 H HA 0.022 4.578 4.556 0.001 0.000 0.272 57 H C 1.005 176.398 175.328 0.108 0.000 1.005 57 H CA 1.054 57.132 56.048 0.050 0.000 1.171 57 H CB -0.466 29.384 29.762 0.147 0.000 1.351 57 H HN 0.402 nan 8.280 nan 0.000 0.602 58 c N 0.817 119.322 118.600 -0.159 0.000 2.791 58 c HA 0.099 4.670 4.570 0.001 0.000 0.270 58 c C 0.827 175.036 174.090 0.199 0.000 1.257 58 c CA -0.742 55.633 56.329 0.076 0.000 1.699 58 c CB -2.188 40.336 42.510 0.023 0.000 1.904 58 c HN 0.593 nan 8.230 nan 0.000 0.603 59 Y N 3.047 123.359 120.300 0.020 0.000 2.895 59 Y HA 0.113 4.663 4.550 0.001 0.000 0.334 59 Y C 0.451 176.343 175.900 -0.013 0.000 1.261 59 Y CA 1.269 59.384 58.100 0.025 0.000 1.560 59 Y CB 0.094 38.564 38.460 0.017 0.000 1.253 59 Y HN 0.261 nan 8.280 nan 0.000 0.582 60 K N 3.671 123.629 120.400 -0.737 0.000 2.556 60 K HA 0.327 4.648 4.320 0.001 0.000 0.274 60 K C -1.375 174.766 176.600 -0.766 0.000 0.966 60 K CA -0.886 54.979 56.287 -0.704 0.000 0.865 60 K CB 2.049 34.153 32.500 -0.660 0.000 1.444 60 K HN 0.603 nan 8.250 nan 0.000 0.433 61 S N -0.131 115.235 115.700 -0.557 0.000 2.654 61 S HA 0.555 5.025 4.470 0.001 0.000 0.283 61 S C 0.247 174.713 174.600 -0.223 0.000 1.180 61 S CA 0.706 58.707 58.200 -0.332 0.000 1.021 61 S CB 1.033 64.106 63.200 -0.211 0.000 1.018 61 S HN 0.881 nan 8.310 nan 0.000 0.532 62 G N 2.845 111.558 108.800 -0.145 0.000 2.359 62 G HA2 -0.195 3.765 3.960 0.001 0.000 0.298 62 G HA3 -0.195 3.765 3.960 0.001 0.000 0.298 62 G C -0.202 174.635 174.900 -0.105 0.000 1.030 62 G CA 0.384 45.416 45.100 -0.114 0.000 1.149 62 G HN 0.774 nan 8.290 nan 0.000 0.512 63 I N -0.001 120.522 120.570 -0.077 0.000 2.365 63 I HA 0.301 4.472 4.170 0.001 0.000 0.291 63 I C 0.670 176.750 176.117 -0.061 0.000 1.004 63 I CA -0.336 60.946 61.300 -0.029 0.000 1.311 63 I CB 1.580 39.588 38.000 0.013 0.000 1.401 63 I HN 0.355 nan 8.210 nan 0.000 0.491 64 Q N 5.554 125.303 119.800 -0.084 0.000 2.293 64 Q HA 0.488 4.828 4.340 0.001 0.000 0.261 64 Q C -1.480 174.443 176.000 -0.129 0.000 0.960 64 Q CA -0.710 55.027 55.803 -0.110 0.000 0.882 64 Q CB 2.041 30.689 28.738 -0.149 0.000 1.275 64 Q HN 0.483 nan 8.270 nan 0.000 0.445 65 V N 4.798 124.660 119.914 -0.086 0.000 2.439 65 V HA 0.470 4.590 4.120 0.001 0.000 0.282 65 V C -0.215 175.870 176.094 -0.016 0.000 1.039 65 V CA -0.487 61.775 62.300 -0.064 0.000 0.913 65 V CB 1.377 33.183 31.823 -0.028 0.000 0.983 65 V HN 0.742 nan 8.190 nan 0.000 0.460 66 R N 5.345 125.835 120.500 -0.016 0.000 2.409 66 R HA 0.698 5.038 4.340 0.001 0.000 0.313 66 R C -1.249 175.145 176.300 0.157 0.000 0.953 66 R CA -0.575 55.591 56.100 0.110 0.000 0.849 66 R CB 1.630 31.873 30.300 -0.095 0.000 1.171 66 R HN 0.550 nan 8.270 nan 0.000 0.458 70 E N 0.402 120.715 120.200 0.189 0.000 2.354 70 E HA 0.300 4.650 4.350 0.001 0.000 0.269 70 E C 0.164 176.937 176.600 0.288 0.000 1.036 70 E CA -0.120 56.427 56.400 0.244 0.000 0.876 70 E CB 2.420 32.275 29.700 0.259 0.000 1.009 70 E HN 0.220 nan 8.360 nan 0.000 0.416 71 D N 0.910 121.451 120.400 0.235 0.000 3.206 71 D HA -0.062 4.579 4.640 0.001 0.000 0.267 71 D C -0.007 176.501 176.300 0.345 0.000 1.506 71 D CA 0.050 54.200 54.000 0.249 0.000 1.173 71 D CB 0.296 41.166 40.800 0.117 0.000 1.141 71 D HN 0.214 nan 8.370 nan 0.000 0.350 72 N N 1.245 120.061 118.700 0.194 0.000 2.402 72 N HA 0.070 4.810 4.740 0.001 0.000 0.252 72 N C 1.204 176.755 175.510 0.069 0.000 1.118 72 N CA -0.063 53.075 53.050 0.146 0.000 0.945 72 N CB 0.542 39.084 38.487 0.091 0.000 1.147 72 N HN 0.390 nan 8.380 nan 0.000 0.495 73 I N 0.247 120.789 120.570 -0.047 0.000 3.176 73 I HA 0.006 4.177 4.170 0.001 0.000 0.275 73 I C 0.548 176.604 176.117 -0.101 0.000 1.298 73 I CA 0.626 61.797 61.300 -0.215 0.000 1.445 73 I CB -0.077 37.562 38.000 -0.602 0.000 1.075 73 I HN 0.175 nan 8.210 nan 0.000 0.482 74 N N 1.005 119.684 118.700 -0.035 0.000 2.236 74 N HA 0.173 4.913 4.740 0.001 0.000 0.196 74 N C 0.101 175.626 175.510 0.024 0.000 1.114 74 N CA 0.388 53.437 53.050 -0.003 0.000 0.859 74 N CB 1.554 40.045 38.487 0.006 0.000 0.982 74 N HN 0.403 nan 8.380 nan 0.000 0.493 75 V N -1.072 118.865 119.914 0.038 0.000 2.789 75 V HA 0.483 4.603 4.120 0.001 0.000 0.311 75 V C -0.560 175.568 176.094 0.057 0.000 1.073 75 V CA -0.747 61.580 62.300 0.045 0.000 0.921 75 V CB 2.340 34.185 31.823 0.037 0.000 1.009 75 V HN -0.285 nan 8.190 nan 0.000 0.426 76 V N 5.786 125.731 119.914 0.052 0.000 2.370 76 V HA 0.329 4.450 4.120 0.001 0.000 0.257 76 V C 0.989 177.090 176.094 0.011 0.000 1.064 76 V CA 0.322 62.644 62.300 0.036 0.000 0.975 76 V CB 0.463 32.300 31.823 0.023 0.000 1.067 76 V HN 1.085 nan 8.190 nan 0.000 0.485 77 E N 3.587 123.794 120.200 0.011 0.000 2.476 77 E HA 0.291 4.641 4.350 0.001 0.000 0.199 77 E C 1.584 178.179 176.600 -0.009 0.000 1.021 77 E CA 0.627 57.032 56.400 0.008 0.000 0.907 77 E CB 0.795 30.510 29.700 0.024 0.000 0.974 77 E HN 0.958 nan 8.360 nan 0.000 0.489 78 G N 1.447 110.228 108.800 -0.033 0.000 2.336 78 G HA2 -0.179 3.781 3.960 0.001 0.000 0.194 78 G HA3 -0.179 3.781 3.960 0.001 0.000 0.194 78 G C 0.648 175.511 174.900 -0.061 0.000 0.999 78 G CA -0.242 44.829 45.100 -0.049 0.000 0.669 78 G HN 0.144 nan 8.290 nan 0.000 0.482 79 N N 1.122 119.792 118.700 -0.049 0.000 2.230 79 N HA 0.168 4.909 4.740 0.001 0.000 0.202 79 N C 0.005 175.477 175.510 -0.065 0.000 1.119 79 N CA 0.188 53.210 53.050 -0.047 0.000 0.851 79 N CB 0.741 39.219 38.487 -0.016 0.000 0.990 79 N HN 0.547 nan 8.380 nan 0.000 0.497 80 E N 1.248 121.374 120.200 -0.123 0.000 2.383 80 E HA 0.127 4.478 4.350 0.001 0.000 0.264 80 E C -0.167 176.278 176.600 -0.259 0.000 1.050 80 E CA 0.366 56.654 56.400 -0.187 0.000 0.896 80 E CB 0.738 30.217 29.700 -0.368 0.000 0.982 80 E HN 0.109 nan 8.360 nan 0.000 0.424 81 Q N 1.730 121.448 119.800 -0.136 0.000 2.333 81 Q HA 0.433 4.773 4.340 0.001 0.000 0.267 81 Q C -0.981 175.100 176.000 0.136 0.000 1.012 81 Q CA -0.374 55.365 55.803 -0.105 0.000 0.824 81 Q CB 1.704 30.432 28.738 -0.017 0.000 1.290 81 Q HN 0.492 nan 8.270 nan 0.000 0.449 82 F N 3.672 123.609 119.950 -0.022 0.000 2.375 82 F HA 0.541 5.068 4.527 0.001 0.000 0.361 82 F C -0.171 175.609 175.800 -0.033 0.000 1.117 82 F CA -0.957 57.024 58.000 -0.031 0.000 1.037 82 F CB 0.946 39.926 39.000 -0.033 0.000 1.192 82 F HN 0.285 nan 8.300 nan 0.000 0.452 83 I N 2.110 122.763 120.570 0.137 0.000 2.499 83 I HA 0.211 4.381 4.170 0.001 0.000 0.288 83 I C -0.278 175.839 176.117 0.000 0.000 1.048 83 I CA -0.582 60.746 61.300 0.047 0.000 1.062 83 I CB 2.094 40.108 38.000 0.023 0.000 1.238 83 I HN 0.372 nan 8.210 nan 0.000 0.426 84 S N 3.921 119.611 115.700 -0.017 0.000 2.560 84 S HA 0.404 4.874 4.470 0.001 0.000 0.284 84 S C 0.427 174.990 174.600 -0.061 0.000 1.327 84 S CA -0.668 57.507 58.200 -0.042 0.000 1.055 84 S CB 0.927 64.103 63.200 -0.040 0.000 0.868 84 S HN 0.706 nan 8.310 nan 0.000 0.506 85 A N 2.352 125.132 122.820 -0.067 0.000 2.440 85 A HA 0.387 4.707 4.320 0.001 0.000 0.251 85 A C 1.288 178.820 177.584 -0.085 0.000 1.089 85 A CA -0.190 51.796 52.037 -0.084 0.000 0.779 85 A CB 0.119 19.082 19.000 -0.063 0.000 1.022 85 A HN 0.932 nan 8.150 nan 0.000 0.492 86 S N 1.160 116.789 115.700 -0.118 0.000 2.470 86 S HA 0.208 4.679 4.470 0.001 0.000 0.222 86 S C 0.514 175.068 174.600 -0.075 0.000 1.024 86 S CA 0.678 58.818 58.200 -0.100 0.000 0.931 86 S CB -0.051 63.072 63.200 -0.128 0.000 0.791 86 S HN 0.774 nan 8.310 nan 0.000 0.513 87 K N 0.168 120.515 120.400 -0.088 0.000 2.557 87 K HA 0.549 4.870 4.320 0.001 0.000 0.261 87 K C -1.845 174.765 176.600 0.015 0.000 0.932 87 K CA -0.296 55.975 56.287 -0.026 0.000 0.829 87 K CB 2.033 34.510 32.500 -0.038 0.000 1.358 87 K HN 0.088 nan 8.250 nan 0.000 0.430 88 S N 3.040 118.802 115.700 0.104 0.000 2.526 88 S HA 0.634 5.105 4.470 0.001 0.000 0.293 88 S C -0.940 173.774 174.600 0.191 0.000 1.092 88 S CA -0.721 57.581 58.200 0.170 0.000 0.980 88 S CB 0.898 64.243 63.200 0.242 0.000 1.048 88 S HN 0.451 nan 8.310 nan 0.000 0.483 89 I N 2.690 123.387 120.570 0.212 0.000 2.476 89 I HA 0.315 4.486 4.170 0.001 0.000 0.281 89 I C -0.738 175.528 176.117 0.247 0.000 1.040 89 I CA -0.738 60.688 61.300 0.209 0.000 1.094 89 I CB 1.585 39.712 38.000 0.211 0.000 1.219 89 I HN 0.241 nan 8.210 nan 0.000 0.450 90 V N 4.817 124.828 119.914 0.162 0.000 2.732 90 V HA 0.135 4.255 4.120 0.001 0.000 0.297 90 V C 0.650 176.863 176.094 0.199 0.000 1.060 90 V CA -0.420 61.949 62.300 0.115 0.000 1.038 90 V CB 1.217 33.023 31.823 -0.027 0.000 1.003 90 V HN 0.615 nan 8.190 nan 0.000 0.481 91 H N 7.204 126.273 119.070 -0.002 0.000 2.928 91 H HA 0.051 4.608 4.556 0.001 0.000 0.338 91 H C -1.424 173.850 175.328 -0.089 0.000 1.047 91 H CA -1.108 54.791 56.048 -0.247 0.000 1.435 91 H CB 1.702 31.119 29.762 -0.575 0.000 1.428 91 H HN 0.415 nan 8.280 nan 0.000 0.590 92 P HA -0.129 nan 4.420 nan 0.000 0.217 92 P C 0.588 177.890 177.300 0.003 0.000 1.151 92 P CA 1.208 64.213 63.100 -0.157 0.000 0.849 92 P CB 0.297 31.862 31.700 -0.226 0.000 0.787 93 S N -2.074 113.721 115.700 0.159 0.000 2.574 93 S HA 0.114 4.584 4.470 0.001 0.000 0.242 93 S C 0.177 174.893 174.600 0.194 0.000 0.982 93 S CA -0.686 57.626 58.200 0.187 0.000 0.977 93 S CB -1.005 62.303 63.200 0.181 0.000 0.814 93 S HN 0.207 nan 8.310 nan 0.000 0.464 94 Y N 3.442 123.793 120.300 0.085 0.000 2.620 94 Y HA 0.130 4.681 4.550 0.001 0.000 0.330 94 Y C 0.201 176.094 175.900 -0.011 0.000 1.186 94 Y CA 0.089 58.191 58.100 0.003 0.000 1.467 94 Y CB 0.327 38.787 38.460 0.000 0.000 1.262 94 Y HN 0.126 nan 8.280 nan 0.000 0.550 95 N N 4.070 122.475 118.700 -0.492 0.000 2.518 95 N HA 0.042 4.782 4.740 0.001 0.000 0.254 95 N C 0.004 175.039 175.510 -0.791 0.000 0.979 95 N CA 0.027 52.772 53.050 -0.507 0.000 0.930 95 N CB 1.445 39.791 38.487 -0.235 0.000 1.152 95 N HN 0.765 nan 8.380 nan 0.000 0.505 96 S N 2.660 117.822 115.700 -0.897 0.000 2.555 96 S HA -0.002 4.469 4.470 0.001 0.000 0.230 96 S C 0.967 175.381 174.600 -0.309 0.000 0.978 96 S CA 0.461 58.267 58.200 -0.657 0.000 0.934 96 S CB -0.249 62.732 63.200 -0.365 0.000 0.766 96 S HN 0.628 nan 8.310 nan 0.000 0.533 97 N N 1.619 120.145 118.700 -0.289 0.000 2.197 97 N HA -0.034 4.706 4.740 0.001 0.000 0.184 97 N C 1.811 177.161 175.510 -0.266 0.000 1.030 97 N CA 1.544 54.459 53.050 -0.224 0.000 0.851 97 N CB -0.281 38.099 38.487 -0.177 0.000 1.003 97 N HN 0.655 nan 8.380 nan 0.000 0.430 98 T N -0.987 113.410 114.554 -0.262 0.000 3.100 98 T HA 0.204 4.554 4.350 0.001 0.000 0.253 98 T C 0.896 175.405 174.700 -0.320 0.000 1.118 98 T CA -0.060 61.864 62.100 -0.292 0.000 1.058 98 T CB -0.329 68.428 68.868 -0.186 0.000 0.953 98 T HN 0.199 nan 8.240 nan 0.000 0.515 99 L N 0.398 121.476 121.223 -0.242 0.000 4.137 99 L HA -0.211 4.129 4.340 0.001 0.000 0.421 99 L C 0.520 177.431 176.870 0.068 0.000 1.162 99 L CA 0.272 55.087 54.840 -0.043 0.000 0.978 99 L CB -2.392 39.570 42.059 -0.161 0.000 1.957 99 L HN 0.569 nan 8.230 nan 0.000 0.978 100 N N 1.377 120.079 118.700 0.004 0.000 2.454 100 N HA 0.032 4.773 4.740 0.001 0.000 0.260 100 N C 0.521 176.089 175.510 0.097 0.000 1.218 100 N CA 0.650 53.734 53.050 0.057 0.000 0.904 100 N CB 0.165 38.658 38.487 0.010 0.000 1.065 100 N HN 0.379 nan 8.380 nan 0.000 0.462 101 N N 1.180 119.922 118.700 0.071 0.000 2.756 101 N HA -0.199 4.542 4.740 0.001 0.000 0.248 101 N C -1.524 173.912 175.510 -0.123 0.000 1.062 101 N CA 0.260 53.242 53.050 -0.114 0.000 0.696 101 N CB -0.744 37.596 38.487 -0.246 0.000 0.946 101 N HN 0.579 nan 8.380 nan 0.000 0.548 102 D N 1.271 121.652 120.400 -0.032 0.000 2.551 102 D HA 0.400 5.041 4.640 0.001 0.000 0.223 102 D C -0.392 175.769 176.300 -0.231 0.000 1.144 102 D CA 0.082 54.039 54.000 -0.071 0.000 1.025 102 D CB 0.027 40.914 40.800 0.145 0.000 1.085 102 D HN 0.497 nan 8.370 nan 0.000 0.506 103 I N 1.649 122.016 120.570 -0.338 0.000 2.827 103 I HA 0.481 4.652 4.170 0.001 0.000 0.298 103 I C -1.907 174.165 176.117 -0.075 0.000 1.235 103 I CA -0.938 60.216 61.300 -0.242 0.000 1.021 103 I CB 1.873 39.644 38.000 -0.382 0.000 1.259 103 I HN 0.169 nan 8.210 nan 0.000 0.427 104 M N 6.769 126.404 119.600 0.059 0.000 2.421 104 M HA 0.518 4.999 4.480 0.001 0.000 0.287 104 M C -2.390 174.034 176.300 0.207 0.000 1.183 104 M CA -0.640 54.753 55.300 0.155 0.000 0.916 104 M CB 1.941 34.569 32.600 0.047 0.000 1.701 104 M HN 0.485 nan 8.290 nan 0.000 0.470 105 L N 4.812 126.187 121.223 0.253 0.000 2.317 105 L HA 0.670 5.010 4.340 0.001 0.000 0.281 105 L C -0.956 176.098 176.870 0.306 0.000 1.024 105 L CA -0.336 54.661 54.840 0.261 0.000 0.810 105 L CB 1.802 43.953 42.059 0.153 0.000 1.240 105 L HN 0.681 nan 8.230 nan 0.000 0.427 106 I N 3.094 123.842 120.570 0.297 0.000 2.439 106 I HA 0.353 4.523 4.170 0.001 0.000 0.285 106 I C -0.240 175.839 176.117 -0.064 0.000 1.021 106 I CA -0.683 60.684 61.300 0.113 0.000 1.091 106 I CB 1.808 39.847 38.000 0.065 0.000 1.242 106 I HN 0.486 nan 8.210 nan 0.000 0.439 107 K N 6.901 127.056 120.400 -0.409 0.000 2.130 107 K HA 0.607 4.927 4.320 0.001 0.000 0.268 107 K C -1.062 175.257 176.600 -0.469 0.000 0.983 107 K CA -0.561 55.186 56.287 -0.900 0.000 0.893 107 K CB 1.220 32.911 32.500 -1.348 0.000 1.066 107 K HN 0.557 nan 8.250 nan 0.000 0.450 108 L N 4.412 125.380 121.223 -0.426 0.000 2.334 108 L HA 0.213 4.554 4.340 0.001 0.000 0.277 108 L C 1.467 178.216 176.870 -0.200 0.000 1.075 108 L CA -0.216 54.490 54.840 -0.223 0.000 0.804 108 L CB 1.324 43.295 42.059 -0.146 0.000 1.174 108 L HN 0.804 nan 8.230 nan 0.000 0.438 109 K N 0.854 121.176 120.400 -0.130 0.000 2.211 109 K HA -0.013 4.308 4.320 0.001 0.000 0.203 109 K C 0.025 176.578 176.600 -0.077 0.000 1.050 109 K CA 0.734 56.961 56.287 -0.100 0.000 0.945 109 K CB 0.320 32.780 32.500 -0.067 0.000 0.732 109 K HN 0.634 nan 8.250 nan 0.000 0.451 110 S N -0.768 114.893 115.700 -0.066 0.000 2.564 110 S HA 0.539 5.009 4.470 0.001 0.000 0.274 110 S C -1.325 173.248 174.600 -0.046 0.000 1.124 110 S CA -0.945 57.227 58.200 -0.046 0.000 0.869 110 S CB 1.889 65.072 63.200 -0.028 0.000 1.105 110 S HN 0.296 nan 8.310 nan 0.000 0.472 111 A N 1.375 124.175 122.820 -0.033 0.000 2.425 111 A HA 0.674 4.995 4.320 0.001 0.000 0.249 111 A C 0.616 178.197 177.584 -0.006 0.000 1.084 111 A CA -0.123 51.901 52.037 -0.020 0.000 0.781 111 A CB -0.276 18.721 19.000 -0.005 0.000 1.019 111 A HN 1.168 nan 8.150 nan 0.000 0.490 112 A N 2.230 125.052 122.820 0.004 0.000 2.425 112 A HA 0.509 4.829 4.320 0.001 0.000 0.242 112 A C 0.668 178.262 177.584 0.016 0.000 1.077 112 A CA 0.257 52.304 52.037 0.016 0.000 0.781 112 A CB -0.160 18.859 19.000 0.032 0.000 1.020 112 A HN 1.322 nan 8.150 nan 0.000 0.494 113 S N 1.276 116.983 115.700 0.013 0.000 2.442 113 S HA 0.593 5.064 4.470 0.001 0.000 0.297 113 S C -0.450 174.161 174.600 0.017 0.000 1.131 113 S CA -0.549 57.658 58.200 0.012 0.000 1.092 113 S CB 0.726 63.927 63.200 0.002 0.000 0.998 113 S HN 0.509 nan 8.310 nan 0.000 0.478 114 L N 4.290 125.526 121.223 0.022 0.000 2.309 114 L HA 0.596 4.936 4.340 0.001 0.000 0.282 114 L C 0.567 177.451 176.870 0.023 0.000 1.036 114 L CA -0.362 54.496 54.840 0.030 0.000 0.806 114 L CB 0.738 42.819 42.059 0.037 0.000 1.220 114 L HN 0.887 nan 8.230 nan 0.000 0.429 115 N N -0.433 118.281 118.700 0.023 0.000 3.522 115 N HA 0.140 4.881 4.740 0.001 0.000 0.328 115 N C 0.419 175.941 175.510 0.021 0.000 1.623 115 N CA -0.304 52.756 53.050 0.018 0.000 0.812 115 N CB 0.805 39.297 38.487 0.009 0.000 2.008 115 N HN 0.384 nan 8.380 nan 0.000 0.601 116 S N 0.047 115.757 115.700 0.015 0.000 2.420 116 S HA -0.144 4.327 4.470 0.001 0.000 0.237 116 S C 1.414 176.023 174.600 0.014 0.000 1.023 116 S CA 1.042 59.251 58.200 0.016 0.000 0.991 116 S CB -0.443 62.763 63.200 0.010 0.000 0.792 116 S HN 0.533 nan 8.310 nan 0.000 0.488 117 R N -0.017 120.490 120.500 0.011 0.000 2.344 117 R HA 0.363 4.704 4.340 0.001 0.000 0.209 117 R C -0.739 175.568 176.300 0.011 0.000 0.886 117 R CA 0.079 56.182 56.100 0.005 0.000 1.040 117 R CB 0.798 31.100 30.300 0.003 0.000 1.114 117 R HN 0.242 nan 8.270 nan 0.000 0.547 118 V N 1.171 121.099 119.914 0.023 0.000 2.407 118 V HA 0.749 4.869 4.120 0.001 0.000 0.291 118 V C -0.528 175.599 176.094 0.055 0.000 1.018 118 V CA -0.864 61.459 62.300 0.039 0.000 0.842 118 V CB 1.307 33.153 31.823 0.038 0.000 0.996 118 V HN 0.217 nan 8.190 nan 0.000 0.426 119 A N 3.439 126.308 122.820 0.082 0.000 2.556 119 A HA 0.896 5.216 4.320 0.001 0.000 0.294 119 A C -0.164 177.513 177.584 0.155 0.000 1.091 119 A CA -0.622 51.479 52.037 0.107 0.000 0.704 119 A CB 1.831 20.900 19.000 0.115 0.000 1.300 119 A HN 0.701 nan 8.150 nan 0.000 0.406 120 S N -0.003 115.772 115.700 0.124 0.000 2.603 120 S HA 0.563 5.033 4.470 0.001 0.000 0.268 120 S C -0.200 174.459 174.600 0.098 0.000 1.317 120 S CA -0.210 58.060 58.200 0.117 0.000 1.012 120 S CB 0.967 64.213 63.200 0.076 0.000 0.926 120 S HN 0.835 nan 8.310 nan 0.000 0.539 121 I N 1.078 121.662 120.570 0.023 0.000 2.530 121 I HA 0.385 4.555 4.170 0.001 0.000 0.297 121 I C -0.252 175.810 176.117 -0.092 0.000 1.011 121 I CA -0.154 61.063 61.300 -0.139 0.000 1.107 121 I CB 1.799 39.503 38.000 -0.493 0.000 1.285 121 I HN 0.635 nan 8.210 nan 0.000 0.436 122 S N 6.559 122.205 115.700 -0.089 0.000 2.580 122 S HA 0.424 4.894 4.470 0.001 0.000 0.274 122 S C -0.291 174.277 174.600 -0.052 0.000 1.329 122 S CA -0.598 57.572 58.200 -0.051 0.000 1.036 122 S CB 0.573 63.748 63.200 -0.041 0.000 0.919 122 S HN 0.419 nan 8.310 nan 0.000 0.515 123 L N 3.976 125.182 121.223 -0.027 0.000 2.452 123 L HA 0.308 4.648 4.340 0.001 0.000 0.267 123 L C -1.739 175.123 176.870 -0.014 0.000 1.188 123 L CA -1.877 52.956 54.840 -0.011 0.000 0.821 123 L CB -0.884 41.176 42.059 0.002 0.000 1.102 123 L HN 0.428 nan 8.230 nan 0.000 0.470 124 P HA 0.013 nan 4.420 nan 0.000 0.261 124 P C -0.342 176.956 177.300 -0.003 0.000 1.173 124 P CA -0.110 62.987 63.100 -0.006 0.000 0.760 124 P CB -0.014 31.680 31.700 -0.011 0.000 0.783 128 c N 3.097 121.668 118.600 -0.048 0.000 2.644 128 c HA 0.695 5.265 4.570 0.001 0.000 0.417 128 c C 1.367 175.395 174.090 -0.102 0.000 1.304 128 c CA -0.370 55.914 56.329 -0.074 0.000 2.035 128 c CB -0.529 41.938 42.510 -0.071 0.000 2.673 128 c HN 0.905 nan 8.230 nan 0.000 0.602 129 A N 3.435 126.161 122.820 -0.156 0.000 2.371 129 A HA 0.555 4.876 4.320 0.001 0.000 0.257 129 A C 0.576 178.051 177.584 -0.181 0.000 1.089 129 A CA -0.119 51.813 52.037 -0.174 0.000 0.794 129 A CB 0.204 19.057 19.000 -0.245 0.000 1.029 129 A HN 1.066 nan 8.150 nan 0.000 0.488 133 G N 0.848 109.620 108.800 -0.046 0.000 2.216 133 G HA2 -0.188 3.773 3.960 0.001 0.000 0.269 133 G HA3 -0.188 3.773 3.960 0.001 0.000 0.269 133 G C 0.609 175.482 174.900 -0.045 0.000 0.981 133 G CA 1.268 46.344 45.100 -0.040 0.000 0.658 133 G HN 1.893 nan 8.290 nan 0.000 0.539 134 T N 2.166 116.681 114.554 -0.065 0.000 2.822 134 T HA 0.242 4.592 4.350 0.001 0.000 0.288 134 T C 0.539 175.198 174.700 -0.069 0.000 0.991 134 T CA 0.336 62.394 62.100 -0.070 0.000 1.176 134 T CB 0.839 69.648 68.868 -0.099 0.000 0.951 134 T HN 0.322 nan 8.240 nan 0.000 0.526 135 Q N 1.912 121.685 119.800 -0.045 0.000 2.296 135 Q HA 0.244 4.584 4.340 0.001 0.000 0.262 135 Q C -0.338 175.639 176.000 -0.038 0.000 0.981 135 Q CA 0.039 55.822 55.803 -0.034 0.000 0.905 135 Q CB 0.757 29.490 28.738 -0.008 0.000 1.186 135 Q HN 0.754 nan 8.270 nan 0.000 0.399 136 c N 2.579 121.152 118.600 -0.045 0.000 2.719 136 c HA 0.662 5.233 4.570 0.001 0.000 0.327 136 c C -0.450 173.629 174.090 -0.018 0.000 1.238 136 c CA -0.892 55.410 56.329 -0.045 0.000 1.727 136 c CB 1.393 43.856 42.510 -0.079 0.000 2.256 136 c HN 0.756 nan 8.230 nan 0.000 0.489 137 L N 2.204 123.426 121.223 -0.002 0.000 2.325 137 L HA 0.745 5.086 4.340 0.001 0.000 0.281 137 L C -1.036 175.838 176.870 0.007 0.000 1.004 137 L CA -0.044 54.810 54.840 0.024 0.000 0.823 137 L CB 0.621 42.721 42.059 0.068 0.000 1.236 137 L HN 0.610 nan 8.230 nan 0.000 0.415 138 I N 4.529 125.088 120.570 -0.018 0.000 2.389 138 I HA 0.534 4.704 4.170 0.001 0.000 0.288 138 I C -0.301 175.788 176.117 -0.047 0.000 0.999 138 I CA -0.238 61.050 61.300 -0.021 0.000 1.129 138 I CB 1.869 39.853 38.000 -0.027 0.000 1.288 138 I HN 0.732 nan 8.210 nan 0.000 0.444 139 S N 3.765 119.439 115.700 -0.044 0.000 2.600 139 S HA 1.028 5.499 4.470 0.001 0.000 0.300 139 S C -0.257 174.253 174.600 -0.149 0.000 1.087 139 S CA -0.709 57.401 58.200 -0.149 0.000 0.965 139 S CB 2.539 65.620 63.200 -0.197 0.000 1.089 139 S HN 1.035 nan 8.310 nan 0.000 0.496 140 G N -0.343 108.281 108.800 -0.293 0.000 2.327 140 G HA2 0.325 4.286 3.960 0.001 0.000 0.291 140 G HA3 0.325 4.286 3.960 0.001 0.000 0.291 140 G C -1.122 173.595 174.900 -0.305 0.000 1.290 140 G CA -0.714 44.241 45.100 -0.242 0.000 0.857 140 G HN 0.622 nan 8.290 nan 0.000 0.520 141 W N 0.601 121.908 121.300 0.012 0.000 2.975 141 W HA 0.327 4.987 4.660 0.001 0.000 0.316 141 W C 1.554 178.104 176.519 0.052 0.000 1.131 141 W CA 0.248 57.567 57.345 -0.044 0.000 1.624 141 W CB 0.386 29.677 29.460 -0.281 0.000 1.038 141 W HN 1.026 nan 8.180 nan 0.000 0.571 142 G N 2.882 111.852 108.800 0.282 0.000 2.601 142 G HA2 -0.310 3.650 3.960 0.001 0.000 0.234 142 G HA3 -0.310 3.650 3.960 0.001 0.000 0.234 142 G C 0.395 175.238 174.900 -0.095 0.000 0.913 142 G CA 0.029 45.217 45.100 0.148 0.000 0.933 142 G HN 0.070 nan 8.290 nan 0.000 0.414 143 N N 0.064 118.511 118.700 -0.422 0.000 2.036 143 N HA -0.097 4.644 4.740 0.001 0.000 0.288 143 N C 1.791 177.139 175.510 -0.270 0.000 1.293 143 N CA 1.087 53.737 53.050 -0.665 0.000 0.808 143 N CB 0.482 38.616 38.487 -0.588 0.000 1.040 143 N HN 0.723 nan 8.380 nan 0.000 0.489 144 T N -0.492 113.930 114.554 -0.219 0.000 3.122 144 T HA 0.212 4.563 4.350 0.001 0.000 0.250 144 T C 0.142 174.804 174.700 -0.063 0.000 1.067 144 T CA 0.078 62.118 62.100 -0.100 0.000 0.966 144 T CB 0.286 69.118 68.868 -0.061 0.000 1.002 144 T HN 0.143 nan 8.240 nan 0.000 0.542 145 K N 1.426 121.780 120.400 -0.076 0.000 2.318 145 K HA 0.550 4.870 4.320 0.001 0.000 0.249 145 K C 0.972 177.556 176.600 -0.026 0.000 0.942 145 K CA -0.747 55.519 56.287 -0.036 0.000 0.808 145 K CB 1.892 34.377 32.500 -0.025 0.000 1.189 145 K HN 0.128 nan 8.250 nan 0.000 0.428 146 S N -0.870 114.827 115.700 -0.006 0.000 2.446 146 S HA 0.097 4.567 4.470 0.001 0.000 0.225 146 S C 0.387 174.994 174.600 0.012 0.000 1.016 146 S CA 0.071 58.275 58.200 0.006 0.000 0.943 146 S CB 0.163 63.371 63.200 0.014 0.000 0.786 146 S HN 0.329 nan 8.310 nan 0.000 0.508 147 S N 0.747 116.453 115.700 0.010 0.000 2.532 147 S HA 0.741 5.211 4.470 0.001 0.000 0.299 147 S C 0.337 174.946 174.600 0.015 0.000 1.105 147 S CA -0.291 57.918 58.200 0.016 0.000 1.018 147 S CB 1.311 64.520 63.200 0.015 0.000 1.021 147 S HN 1.040 nan 8.310 nan 0.000 0.483 148 G N 2.225 111.038 108.800 0.023 0.000 2.698 148 G HA2 -0.134 3.827 3.960 0.001 0.000 0.233 148 G HA3 -0.134 3.827 3.960 0.001 0.000 0.233 148 G C -0.726 174.193 174.900 0.032 0.000 1.352 148 G CA -0.407 44.711 45.100 0.030 0.000 0.879 148 G HN 0.926 nan 8.290 nan 0.000 0.567 149 T N -0.041 114.543 114.554 0.051 0.000 2.890 149 T HA 0.655 5.006 4.350 0.001 0.000 0.295 149 T C -0.469 174.285 174.700 0.089 0.000 0.993 149 T CA 0.362 62.516 62.100 0.091 0.000 0.979 149 T CB 1.606 70.572 68.868 0.163 0.000 0.967 149 T HN 1.464 nan 8.240 nan 0.000 0.441 150 S N 2.842 118.552 115.700 0.017 0.000 2.706 150 S HA 0.535 5.006 4.470 0.001 0.000 0.270 150 S C -1.690 172.903 174.600 -0.013 0.000 1.163 150 S CA -0.606 57.630 58.200 0.060 0.000 1.042 150 S CB 0.459 63.676 63.200 0.029 0.000 1.079 150 S HN 0.590 nan 8.310 nan 0.000 0.474 151 Y N 4.816 125.149 120.300 0.055 0.000 2.360 151 Y HA 0.573 5.123 4.550 0.001 0.000 0.337 151 Y C -1.713 174.229 175.900 0.070 0.000 1.039 151 Y CA -1.488 56.656 58.100 0.073 0.000 1.109 151 Y CB 1.581 40.090 38.460 0.082 0.000 1.201 151 Y HN 0.490 nan 8.280 nan 0.000 0.458 152 P HA 0.262 nan 4.420 nan 0.000 0.285 152 P C -0.785 176.633 177.300 0.196 0.000 1.269 152 P CA -0.437 62.749 63.100 0.144 0.000 0.844 152 P CB 2.201 33.953 31.700 0.087 0.000 1.094 153 D N -0.548 119.949 120.400 0.163 0.000 2.388 153 D HA 0.053 4.693 4.640 0.001 0.000 0.208 153 D C 0.690 177.146 176.300 0.260 0.000 1.035 153 D CA 0.649 54.743 54.000 0.157 0.000 0.875 153 D CB 0.262 41.116 40.800 0.091 0.000 0.984 153 D HN 0.237 nan 8.370 nan 0.000 0.508 154 V N -0.744 119.301 119.914 0.219 0.000 2.837 154 V HA 0.345 4.466 4.120 0.001 0.000 0.310 154 V C 0.478 176.579 176.094 0.012 0.000 1.059 154 V CA -1.130 61.285 62.300 0.192 0.000 1.004 154 V CB 1.847 33.717 31.823 0.079 0.000 1.045 154 V HN -0.074 nan 8.190 nan 0.000 0.465 155 L N 2.325 123.431 121.223 -0.194 0.000 2.499 155 L HA 0.262 4.602 4.340 0.001 0.000 0.273 155 L C 0.206 176.832 176.870 -0.407 0.000 1.195 155 L CA 0.369 54.815 54.840 -0.657 0.000 0.882 155 L CB 0.684 42.371 42.059 -0.620 0.000 1.133 155 L HN 0.818 nan 8.230 nan 0.000 0.483 156 K N 2.784 122.918 120.400 -0.443 0.000 2.203 156 K HA 0.455 4.775 4.320 0.001 0.000 0.251 156 K C -1.066 175.294 176.600 -0.401 0.000 0.944 156 K CA -0.372 55.703 56.287 -0.355 0.000 0.829 156 K CB 1.853 34.208 32.500 -0.241 0.000 1.125 156 K HN 0.512 nan 8.250 nan 0.000 0.430 157 c N 2.181 120.441 118.600 -0.567 0.000 2.562 157 c HA 0.734 5.305 4.570 0.001 0.000 0.332 157 c C -1.247 172.541 174.090 -0.504 0.000 1.201 157 c CA -0.773 55.203 56.329 -0.587 0.000 1.803 157 c CB 0.843 42.866 42.510 -0.811 0.000 2.328 157 c HN 0.759 nan 8.230 nan 0.000 0.500 158 L N 2.089 123.190 121.223 -0.203 0.000 2.464 158 L HA 0.546 4.887 4.340 0.001 0.000 0.266 158 L C -0.901 176.020 176.870 0.084 0.000 0.965 158 L CA -0.210 54.633 54.840 0.004 0.000 0.833 158 L CB 1.192 43.277 42.059 0.043 0.000 1.296 158 L HN 0.600 nan 8.230 nan 0.000 0.405 159 K N 3.789 124.310 120.400 0.202 0.000 2.262 159 K HA 0.828 5.149 4.320 0.001 0.000 0.282 159 K C -0.879 175.788 176.600 0.111 0.000 1.066 159 K CA 0.032 56.407 56.287 0.147 0.000 0.901 159 K CB 1.282 33.885 32.500 0.171 0.000 1.089 159 K HN 0.748 nan 8.250 nan 0.000 0.476 160 A N 4.544 127.359 122.820 -0.007 0.000 2.572 160 A HA 0.628 4.949 4.320 0.001 0.000 0.295 160 A C -2.781 174.712 177.584 -0.151 0.000 1.072 160 A CA -1.612 50.331 52.037 -0.155 0.000 0.691 160 A CB 1.349 20.190 19.000 -0.264 0.000 1.291 160 A HN 0.491 nan 8.150 nan 0.000 0.404 161 P HA 0.389 nan 4.420 nan 0.000 0.277 161 P C -0.660 176.580 177.300 -0.100 0.000 1.240 161 P CA -0.092 62.933 63.100 -0.125 0.000 0.798 161 P CB 0.816 32.466 31.700 -0.082 0.000 0.979 162 I N 2.642 123.171 120.570 -0.070 0.000 2.471 162 I HA 0.110 4.280 4.170 0.001 0.000 0.286 162 I C 0.997 177.111 176.117 -0.006 0.000 1.079 162 I CA -0.419 60.868 61.300 -0.021 0.000 1.398 162 I CB 0.214 38.111 38.000 -0.171 0.000 1.403 162 I HN 0.173 nan 8.210 nan 0.000 0.530 163 L N 5.426 126.679 121.223 0.051 0.000 2.456 163 L HA 0.262 4.602 4.340 0.001 0.000 0.257 163 L C 0.776 177.672 176.870 0.045 0.000 1.162 163 L CA -0.497 54.364 54.840 0.035 0.000 0.808 163 L CB 1.047 43.134 42.059 0.046 0.000 1.136 163 L HN 0.675 nan 8.230 nan 0.000 0.466 164 S N -0.886 114.832 115.700 0.030 0.000 2.573 164 S HA -0.070 4.401 4.470 0.001 0.000 0.277 164 S C 0.724 175.354 174.600 0.050 0.000 1.346 164 S CA -0.368 57.850 58.200 0.029 0.000 1.034 164 S CB 0.951 64.163 63.200 0.020 0.000 0.879 164 S HN 0.776 nan 8.310 nan 0.000 0.528 165 D N 2.063 122.493 120.400 0.050 0.000 2.133 165 D HA -0.168 4.473 4.640 0.001 0.000 0.195 165 D C 1.716 178.052 176.300 0.061 0.000 0.997 165 D CA 2.090 56.129 54.000 0.066 0.000 0.840 165 D CB -0.707 40.125 40.800 0.055 0.000 0.947 165 D HN 0.530 nan 8.370 nan 0.000 0.452 166 S N -0.625 115.101 115.700 0.044 0.000 2.370 166 S HA -0.191 4.279 4.470 0.001 0.000 0.226 166 S C 2.050 176.673 174.600 0.037 0.000 1.033 166 S CA 1.647 59.869 58.200 0.037 0.000 1.011 166 S CB -0.497 62.719 63.200 0.026 0.000 0.852 166 S HN 0.512 nan 8.310 nan 0.000 0.457 167 S N -0.214 115.508 115.700 0.037 0.000 2.478 167 S HA -0.021 4.449 4.470 0.001 0.000 0.222 167 S C 1.999 176.619 174.600 0.034 0.000 1.008 167 S CA 0.610 58.826 58.200 0.026 0.000 0.928 167 S CB -0.646 62.569 63.200 0.025 0.000 0.781 167 S HN 0.593 nan 8.310 nan 0.000 0.518 168 c N 2.018 120.656 118.600 0.064 0.000 2.442 168 c HA 0.068 4.639 4.570 0.001 0.000 0.279 168 c C 2.644 176.811 174.090 0.129 0.000 1.237 168 c CA 1.449 57.840 56.329 0.104 0.000 1.722 168 c CB -1.167 41.416 42.510 0.122 0.000 2.056 168 c HN 0.686 nan 8.230 nan 0.000 0.469 169 K N 1.087 121.553 120.400 0.110 0.000 2.211 169 K HA -0.097 4.224 4.320 0.001 0.000 0.203 169 K C 2.185 178.835 176.600 0.083 0.000 1.050 169 K CA 1.587 57.946 56.287 0.121 0.000 0.945 169 K CB -0.235 32.322 32.500 0.094 0.000 0.732 169 K HN 0.730 nan 8.250 nan 0.000 0.451 170 S N 1.217 116.942 115.700 0.041 0.000 2.382 170 S HA -0.153 4.317 4.470 0.001 0.000 0.228 170 S C 2.288 176.856 174.600 -0.053 0.000 1.027 170 S CA 1.049 59.251 58.200 0.003 0.000 0.991 170 S CB -0.287 62.910 63.200 -0.005 0.000 0.823 170 S HN 0.291 nan 8.310 nan 0.000 0.469 171 A N 0.274 123.020 122.820 -0.123 0.000 1.968 171 A HA 0.196 4.516 4.320 0.001 0.000 0.217 171 A C 0.566 177.812 177.584 -0.564 0.000 1.169 171 A CA 0.517 52.344 52.037 -0.351 0.000 0.638 171 A CB -0.534 18.172 19.000 -0.490 0.000 0.812 171 A HN 0.694 nan 8.150 nan 0.000 0.446 172 Y N 0.662 120.998 120.300 0.059 0.000 2.915 172 Y HA 0.307 4.858 4.550 0.001 0.000 0.350 172 Y C -2.406 173.556 175.900 0.104 0.000 1.061 172 Y CA -3.009 55.161 58.100 0.117 0.000 1.179 172 Y CB 0.528 39.117 38.460 0.215 0.000 1.180 172 Y HN 0.149 nan 8.280 nan 0.000 0.605 173 P HA 0.004 nan 4.420 nan 0.000 0.262 173 P C 0.952 178.324 177.300 0.120 0.000 1.199 173 P CA 1.235 64.401 63.100 0.111 0.000 0.763 173 P CB 0.984 32.720 31.700 0.061 0.000 0.790 174 G N 3.529 112.393 108.800 0.106 0.000 2.168 174 G HA2 -0.298 3.663 3.960 0.001 0.000 0.257 174 G HA3 -0.298 3.663 3.960 0.001 0.000 0.257 174 G C 0.669 175.624 174.900 0.091 0.000 0.997 174 G CA 0.354 45.505 45.100 0.084 0.000 0.708 174 G HN 0.602 nan 8.290 nan 0.000 0.520 175 Q N -1.273 118.619 119.800 0.154 0.000 2.280 175 Q HA 0.315 4.656 4.340 0.001 0.000 0.244 175 Q C 0.702 176.826 176.000 0.208 0.000 0.847 175 Q CA -0.091 55.803 55.803 0.152 0.000 0.945 175 Q CB 0.969 29.847 28.738 0.233 0.000 1.115 175 Q HN 0.493 nan 8.270 nan 0.000 0.513 176 I N 2.611 123.313 120.570 0.220 0.000 2.315 176 I HA 0.138 4.308 4.170 0.001 0.000 0.291 176 I C 0.855 177.054 176.117 0.137 0.000 1.006 176 I CA 0.135 61.557 61.300 0.204 0.000 1.265 176 I CB 0.890 39.006 38.000 0.192 0.000 1.387 176 I HN 0.075 nan 8.210 nan 0.000 0.475 177 T N 1.652 116.283 114.554 0.128 0.000 2.884 177 T HA 0.203 4.553 4.350 0.001 0.000 0.277 177 T C 1.394 176.148 174.700 0.090 0.000 0.976 177 T CA -0.010 62.145 62.100 0.091 0.000 0.956 177 T CB 1.112 70.026 68.868 0.076 0.000 1.113 177 T HN 0.590 nan 8.240 nan 0.000 0.554 178 S N 0.564 116.302 115.700 0.062 0.000 2.462 178 S HA -0.137 4.334 4.470 0.001 0.000 0.243 178 S C 1.121 175.759 174.600 0.064 0.000 1.003 178 S CA 0.888 59.118 58.200 0.051 0.000 0.970 178 S CB -0.775 62.433 63.200 0.014 0.000 0.762 178 S HN 0.735 nan 8.310 nan 0.000 0.510 179 N N 0.975 119.727 118.700 0.087 0.000 2.235 179 N HA 0.352 5.093 4.740 0.001 0.000 0.209 179 N C -0.394 175.238 175.510 0.203 0.000 1.122 179 N CA 0.228 53.361 53.050 0.139 0.000 0.845 179 N CB 0.292 38.882 38.487 0.171 0.000 1.004 179 N HN 0.574 nan 8.380 nan 0.000 0.499 180 M N 0.185 119.889 119.600 0.174 0.000 2.591 180 M HA 0.500 4.981 4.480 0.001 0.000 0.306 180 M C -0.895 175.534 176.300 0.215 0.000 1.190 180 M CA -1.103 54.279 55.300 0.137 0.000 0.889 180 M CB 2.307 34.958 32.600 0.085 0.000 1.728 180 M HN -0.066 nan 8.290 nan 0.000 0.458 181 F N -1.205 118.799 119.950 0.090 0.000 2.640 181 F HA 0.909 5.436 4.527 0.001 0.000 0.324 181 F C -1.280 174.583 175.800 0.105 0.000 1.077 181 F CA -1.200 56.846 58.000 0.077 0.000 0.965 181 F CB 0.929 39.966 39.000 0.062 0.000 1.351 181 F HN 0.507 nan 8.300 nan 0.000 0.487 182 c N 1.752 120.521 118.600 0.280 0.000 2.391 182 c HA 0.919 5.490 4.570 0.001 0.000 0.339 182 c C -0.054 174.232 174.090 0.327 0.000 1.205 182 c CA -0.222 56.222 56.329 0.191 0.000 1.937 182 c CB 0.678 43.262 42.510 0.123 0.000 2.341 182 c HN 1.022 nan 8.230 nan 0.000 0.516 183 A N 2.332 125.328 122.820 0.295 0.000 2.530 183 A HA 0.646 4.966 4.320 0.001 0.000 0.279 183 A C -1.227 176.392 177.584 0.059 0.000 1.109 183 A CA -0.368 51.751 52.037 0.138 0.000 0.763 183 A CB 0.210 19.196 19.000 -0.024 0.000 1.257 183 A HN 0.800 nan 8.150 nan 0.000 0.424 184 Y N 1.517 121.851 120.300 0.057 0.000 2.301 184 Y HA 0.347 4.897 4.550 0.001 0.000 0.328 184 Y C 1.308 177.224 175.900 0.027 0.000 1.242 184 Y CA -0.244 57.879 58.100 0.037 0.000 1.323 184 Y CB 0.960 39.438 38.460 0.031 0.000 1.266 184 Y HN 0.601 nan 8.280 nan 0.000 0.527 185 L N 0.794 122.114 121.223 0.161 0.000 2.202 185 L HA -0.077 4.264 4.340 0.001 0.000 0.205 185 L C 2.336 179.250 176.870 0.073 0.000 1.083 185 L CA 0.865 55.751 54.840 0.078 0.000 0.790 185 L CB -0.349 41.739 42.059 0.049 0.000 0.942 185 L HN 0.761 nan 8.230 nan 0.000 0.452 186 E N 1.353 121.610 120.200 0.096 0.000 2.267 186 E HA -0.090 4.260 4.350 0.001 0.000 0.197 186 E C 0.617 177.245 176.600 0.046 0.000 0.998 186 E CA 0.760 57.194 56.400 0.057 0.000 0.830 186 E CB -0.086 29.635 29.700 0.035 0.000 0.751 186 E HN 0.316 nan 8.360 nan 0.000 0.491 187 G N 1.554 110.402 108.800 0.080 0.000 3.383 187 G HA2 -0.195 3.765 3.960 0.001 0.000 0.685 187 G HA3 -0.195 3.765 3.960 0.001 0.000 0.685 187 G C -0.861 174.078 174.900 0.065 0.000 1.104 187 G CA -0.307 44.832 45.100 0.065 0.000 0.957 187 G HN 0.318 nan 8.290 nan 0.000 0.461 188 K N 0.620 121.102 120.400 0.136 0.000 6.310 188 K HA -0.014 4.307 4.320 0.001 0.000 0.657 188 K C -0.385 176.334 176.600 0.199 0.000 2.391 188 K CA 1.441 57.837 56.287 0.181 0.000 1.744 188 K CB -0.008 32.656 32.500 0.273 0.000 1.874 188 K HN 0.940 nan 8.250 nan 0.000 0.277 189 D N -0.064 120.414 120.400 0.130 0.000 2.766 189 D HA 0.287 4.927 4.640 0.001 0.000 0.244 189 D C -1.413 174.933 176.300 0.077 0.000 1.198 189 D CA -0.036 54.027 54.000 0.105 0.000 0.739 189 D CB 1.612 42.459 40.800 0.080 0.000 1.379 189 D HN 0.437 nan 8.370 nan 0.000 0.437 190 S N -0.032 115.719 115.700 0.085 0.000 2.677 190 S HA 0.920 5.391 4.470 0.001 0.000 0.304 190 S C -0.279 174.332 174.600 0.019 0.000 1.108 190 S CA -0.493 57.743 58.200 0.060 0.000 0.944 190 S CB 1.833 65.093 63.200 0.099 0.000 1.127 190 S HN 1.413 nan 8.310 nan 0.000 0.511 191 C N 0.660 119.975 119.300 0.026 0.000 2.507 191 C HA 0.346 4.806 4.460 0.001 0.000 0.301 191 C C -0.191 174.828 174.990 0.049 0.000 1.156 191 C CA -0.209 58.819 59.018 0.017 0.000 1.091 191 C CB -0.459 27.270 27.740 -0.018 0.000 1.264 191 C HN 1.224 nan 8.230 nan 0.000 0.537 192 Q N 1.358 121.209 119.800 0.084 0.000 2.281 192 Q HA -0.187 4.153 4.340 0.001 0.000 0.148 192 Q C 0.911 177.008 176.000 0.161 0.000 1.069 192 Q CA 3.359 59.237 55.803 0.125 0.000 1.297 192 Q CB -2.127 26.660 28.738 0.082 0.000 1.268 192 Q HN 2.463 nan 8.270 nan 0.000 0.952 193 G N -1.286 107.597 108.800 0.138 0.000 4.596 193 G HA2 0.453 4.413 3.960 0.001 0.000 0.276 193 G HA3 0.453 4.413 3.960 0.001 0.000 0.276 193 G C -0.828 174.171 174.900 0.164 0.000 1.013 193 G CA 0.345 45.514 45.100 0.115 0.000 0.778 193 G HN 0.087 nan 8.290 nan 0.000 0.389 194 D N 0.274 120.789 120.400 0.191 0.000 3.169 194 D HA 0.015 4.655 4.640 0.001 0.000 0.120 194 D C 0.016 176.441 176.300 0.209 0.000 0.897 194 D CA -0.340 53.812 54.000 0.253 0.000 1.845 194 D CB -0.400 40.580 40.800 0.299 0.000 1.457 194 D HN 0.042 nan 8.370 nan 0.000 0.873 195 S N 0.157 115.998 115.700 0.236 0.000 2.554 195 S HA 0.402 4.872 4.470 0.001 0.000 0.290 195 S C 1.699 176.381 174.600 0.137 0.000 1.309 195 S CA 1.094 59.466 58.200 0.287 0.000 1.047 195 S CB 1.013 64.607 63.200 0.657 0.000 0.828 195 S HN 0.920 nan 8.310 nan 0.000 0.509 196 G N 1.392 110.241 108.800 0.083 0.000 2.213 196 G HA2 -0.158 3.802 3.960 0.001 0.000 0.236 196 G HA3 -0.158 3.802 3.960 0.001 0.000 0.236 196 G C 0.378 175.320 174.900 0.070 0.000 0.991 196 G CA -0.083 45.021 45.100 0.005 0.000 0.629 196 G HN 1.153 nan 8.290 nan 0.000 0.517 197 G N 0.650 109.522 108.800 0.120 0.000 2.599 197 G HA2 0.629 4.590 3.960 0.001 0.000 0.264 197 G HA3 0.629 4.590 3.960 0.001 0.000 0.264 197 G C -2.092 172.893 174.900 0.140 0.000 1.200 197 G CA -0.477 44.706 45.100 0.137 0.000 0.896 197 G HN 0.283 nan 8.290 nan 0.000 0.536 198 P HA 0.350 nan 4.420 nan 0.000 0.277 198 P C -0.752 176.609 177.300 0.101 0.000 1.240 198 P CA -0.462 62.724 63.100 0.143 0.000 0.798 198 P CB 1.713 33.557 31.700 0.239 0.000 0.979 199 V N 2.831 122.781 119.914 0.060 0.000 2.409 199 V HA 0.231 4.351 4.120 0.001 0.000 0.290 199 V C -0.015 176.081 176.094 0.002 0.000 1.017 199 V CA -0.652 61.644 62.300 -0.006 0.000 0.841 199 V CB 1.921 33.683 31.823 -0.102 0.000 1.003 199 V HN 0.228 nan 8.190 nan 0.000 0.426 200 V N 4.091 124.000 119.914 -0.008 0.000 2.384 200 V HA 0.487 4.608 4.120 0.001 0.000 0.287 200 V C -0.190 175.879 176.094 -0.042 0.000 1.020 200 V CA -0.326 61.943 62.300 -0.051 0.000 0.850 200 V CB 1.594 33.366 31.823 -0.084 0.000 0.987 200 V HN 0.999 nan 8.190 nan 0.000 0.436 201 c N 2.479 121.042 118.600 -0.062 0.000 2.396 201 c HA 0.578 5.148 4.570 0.001 0.000 0.321 201 c C 0.981 175.036 174.090 -0.058 0.000 1.233 201 c CA -0.895 55.397 56.329 -0.063 0.000 1.440 201 c CB 0.593 43.047 42.510 -0.094 0.000 2.110 201 c HN 0.949 nan 8.230 nan 0.000 0.473 202 S N 1.517 117.192 115.700 -0.041 0.000 3.477 202 S HA -0.066 4.404 4.470 0.001 0.000 0.371 202 S C 1.302 175.880 174.600 -0.037 0.000 0.965 202 S CA 1.778 59.958 58.200 -0.034 0.000 1.239 202 S CB -1.289 61.887 63.200 -0.039 0.000 0.918 202 S HN 2.437 nan 8.310 nan 0.000 0.498 203 G N -0.691 108.087 108.800 -0.036 0.000 2.179 203 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 203 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 203 G C -0.036 174.813 174.900 -0.084 0.000 0.977 203 G CA 1.003 46.075 45.100 -0.047 0.000 0.641 203 G HN 0.720 nan 8.290 nan 0.000 0.533 210 Q N 2.193 122.001 119.800 0.014 0.000 2.378 210 Q HA 0.515 4.855 4.340 0.001 0.000 0.216 210 Q C 0.610 176.761 176.000 0.251 0.000 0.892 210 Q CA 0.770 56.610 55.803 0.062 0.000 0.931 210 Q CB 1.994 30.694 28.738 -0.062 0.000 1.086 210 Q HN 0.760 nan 8.270 nan 0.000 0.528 211 G N 0.114 109.061 108.800 0.245 0.000 2.721 211 G HA2 0.685 4.645 3.960 0.001 0.000 0.296 211 G HA3 0.685 4.645 3.960 0.001 0.000 0.296 211 G C -1.553 173.447 174.900 0.167 0.000 1.383 211 G CA -0.582 44.685 45.100 0.278 0.000 0.788 211 G HN 0.023 nan 8.290 nan 0.000 0.500 212 I N 0.117 120.788 120.570 0.170 0.000 2.607 212 I HA 0.274 4.444 4.170 0.001 0.000 0.290 212 I C -0.213 176.030 176.117 0.211 0.000 1.129 212 I CA -0.923 60.467 61.300 0.150 0.000 1.042 212 I CB 2.579 40.627 38.000 0.081 0.000 1.242 212 I HN 0.226 nan 8.210 nan 0.000 0.421 213 V N 4.966 125.022 119.914 0.236 0.000 2.458 213 V HA 0.007 4.128 4.120 0.001 0.000 0.287 213 V C 0.835 176.988 176.094 0.099 0.000 1.009 213 V CA 0.720 63.115 62.300 0.158 0.000 1.091 213 V CB 0.737 32.667 31.823 0.179 0.000 0.960 213 V HN 0.963 nan 8.190 nan 0.000 0.476 214 S N 5.218 120.898 115.700 -0.034 0.000 2.738 214 S HA 0.301 4.771 4.470 0.001 0.000 0.216 214 S C 0.224 174.928 174.600 0.174 0.000 0.968 214 S CA 0.096 58.403 58.200 0.178 0.000 0.879 214 S CB 0.388 63.704 63.200 0.193 0.000 0.837 214 S HN 0.873 nan 8.310 nan 0.000 0.622 215 W N -0.274 120.872 121.300 -0.257 0.000 3.163 215 W HA 0.657 5.318 4.660 0.001 0.000 0.395 215 W C -0.706 175.625 176.519 -0.313 0.000 1.100 215 W CA -0.507 56.675 57.345 -0.271 0.000 1.134 215 W CB 0.316 29.618 29.460 -0.263 0.000 1.496 215 W HN 0.646 nan 8.180 nan 0.000 0.605 216 G N 0.931 109.705 108.800 -0.043 0.000 2.169 216 G HA2 0.328 4.289 3.960 0.001 0.000 0.286 216 G HA3 0.328 4.289 3.960 0.001 0.000 0.286 216 G C -1.239 173.735 174.900 0.123 0.000 1.742 216 G CA -0.426 44.553 45.100 -0.201 0.000 0.904 216 G HN 0.566 nan 8.290 nan 0.000 0.735 220 C N 0.329 119.657 119.300 0.047 0.000 3.114 220 C HA 0.811 5.272 4.460 0.001 0.000 0.215 220 C C -0.127 174.887 174.990 0.040 0.000 1.759 220 C CA -0.369 58.671 59.018 0.036 0.000 1.455 220 C CB -0.714 27.038 27.740 0.021 0.000 2.528 220 C HN 0.662 nan 8.230 nan 0.000 0.511 221 Q N 0.089 119.914 119.800 0.042 0.000 2.939 221 Q HA 0.191 4.531 4.340 0.001 0.000 0.274 221 Q C -0.990 175.025 176.000 0.024 0.000 0.941 221 Q CA -0.404 55.416 55.803 0.029 0.000 0.824 221 Q CB 0.722 29.477 28.738 0.027 0.000 1.779 221 Q HN 0.380 nan 8.270 nan 0.000 0.470 222 K N 1.953 122.361 120.400 0.014 0.000 2.472 222 K HA 0.088 4.408 4.320 0.001 0.000 0.280 222 K C -0.371 176.220 176.600 -0.015 0.000 1.028 222 K CA 0.452 56.744 56.287 0.008 0.000 1.045 222 K CB 0.115 32.617 32.500 0.003 0.000 0.902 222 K HN 0.631 nan 8.250 nan 0.000 0.478 223 N N 2.760 121.449 118.700 -0.018 0.000 2.738 223 N HA -0.162 4.578 4.740 0.001 0.000 0.249 223 N C -1.375 174.055 175.510 -0.135 0.000 1.047 223 N CA 0.943 53.953 53.050 -0.067 0.000 0.707 223 N CB -0.249 38.195 38.487 -0.071 0.000 0.937 223 N HN 0.411 nan 8.380 nan 0.000 0.545 224 K N 0.060 120.412 120.400 -0.079 0.000 2.865 224 K HA 0.329 4.650 4.320 0.001 0.000 0.215 224 K C -2.402 174.220 176.600 0.037 0.000 1.120 224 K CA -1.376 54.864 56.287 -0.078 0.000 1.037 224 K CB 1.531 34.033 32.500 0.003 0.000 1.233 224 K HN 0.066 nan 8.250 nan 0.000 0.577 225 P HA 0.105 nan 4.420 nan 0.000 0.272 225 P C 0.420 177.737 177.300 0.029 0.000 1.240 225 P CA -0.268 62.872 63.100 0.067 0.000 0.791 225 P CB 0.781 32.520 31.700 0.065 0.000 0.978 226 G N 0.171 108.946 108.800 -0.042 0.000 2.491 226 G HA2 0.399 4.360 3.960 0.001 0.000 0.242 226 G HA3 0.399 4.360 3.960 0.001 0.000 0.242 226 G C -0.533 173.987 174.900 -0.634 0.000 1.266 226 G CA -0.290 44.604 45.100 -0.342 0.000 0.844 226 G HN 0.341 nan 8.290 nan 0.000 0.571 227 V N 1.779 121.032 119.914 -1.101 0.000 2.581 227 V HA 0.554 4.674 4.120 0.001 0.000 0.303 227 V C -0.983 174.422 176.094 -1.148 0.000 1.041 227 V CA -0.686 60.938 62.300 -1.126 0.000 0.907 227 V CB 1.355 32.220 31.823 -1.597 0.000 0.994 227 V HN 0.660 nan 8.190 nan 0.000 0.442 228 Y N 0.195 120.118 120.300 -0.629 0.000 2.492 228 Y HA 0.451 5.001 4.550 0.001 0.000 0.346 228 Y C 0.620 176.251 175.900 -0.448 0.000 0.997 228 Y CA -0.831 56.899 58.100 -0.618 0.000 1.025 228 Y CB 2.018 39.831 38.460 -1.077 0.000 1.263 228 Y HN 0.556 nan 8.280 nan 0.000 0.454 229 T N 3.154 117.692 114.554 -0.028 0.000 2.888 229 T HA 0.032 4.383 4.350 0.001 0.000 0.301 229 T C 0.065 174.907 174.700 0.238 0.000 1.001 229 T CA -0.270 61.886 62.100 0.095 0.000 1.147 229 T CB 0.139 69.040 68.868 0.055 0.000 0.931 229 T HN 0.366 nan 8.240 nan 0.000 0.541 230 K N 3.950 124.569 120.400 0.366 0.000 2.183 230 K HA 0.234 4.555 4.320 0.001 0.000 0.272 230 K C 0.844 177.694 176.600 0.416 0.000 1.113 230 K CA -0.312 56.254 56.287 0.465 0.000 0.949 230 K CB 0.116 32.842 32.500 0.377 0.000 1.365 230 K HN 0.378 nan 8.250 nan 0.000 0.420 231 V N 3.439 123.575 119.914 0.370 0.000 2.667 231 V HA -0.281 3.839 4.120 0.001 0.000 0.252 231 V C 2.365 178.628 176.094 0.283 0.000 1.065 231 V CA 1.605 64.124 62.300 0.365 0.000 1.083 231 V CB -0.764 31.197 31.823 0.229 0.000 0.692 231 V HN 1.006 nan 8.190 nan 0.000 0.468 232 c N 0.900 119.597 118.600 0.161 0.000 2.398 232 c HA -0.210 4.361 4.570 0.001 0.000 0.279 232 c C 2.303 176.406 174.090 0.022 0.000 1.250 232 c CA 1.225 57.598 56.329 0.072 0.000 1.786 232 c CB -1.707 40.814 42.510 0.018 0.000 2.018 232 c HN 0.586 nan 8.230 nan 0.000 0.494 233 N N 0.048 118.715 118.700 -0.054 0.000 2.512 233 N HA 0.031 4.771 4.740 0.001 0.000 0.183 233 N C 0.722 176.002 175.510 -0.384 0.000 1.073 233 N CA 1.033 53.905 53.050 -0.297 0.000 0.911 233 N CB -0.396 37.761 38.487 -0.549 0.000 0.964 233 N HN 0.809 nan 8.380 nan 0.000 0.447 234 Y N -1.385 118.977 120.300 0.102 0.000 2.557 234 Y HA 0.276 4.827 4.550 0.001 0.000 0.247 234 Y C 1.678 177.717 175.900 0.231 0.000 1.164 234 Y CA -0.278 57.933 58.100 0.186 0.000 1.218 234 Y CB 0.278 38.861 38.460 0.205 0.000 1.210 234 Y HN -0.194 nan 8.280 nan 0.000 0.529 235 V N -0.916 119.143 119.914 0.241 0.000 2.427 235 V HA -0.247 3.874 4.120 0.001 0.000 0.248 235 V C 2.016 178.186 176.094 0.127 0.000 1.051 235 V CA 2.319 64.713 62.300 0.157 0.000 1.048 235 V CB -0.515 31.360 31.823 0.086 0.000 0.666 235 V HN 0.365 nan 8.190 nan 0.000 0.456 236 S N -1.210 114.572 115.700 0.137 0.000 2.356 236 S HA -0.250 4.220 4.470 0.001 0.000 0.223 236 S C 1.523 176.214 174.600 0.153 0.000 1.032 236 S CA 1.762 60.028 58.200 0.110 0.000 1.005 236 S CB -0.485 62.774 63.200 0.099 0.000 0.867 236 S HN 0.800 nan 8.310 nan 0.000 0.449 237 W N 2.324 123.659 121.300 0.058 0.000 2.363 237 W HA -0.009 4.652 4.660 0.001 0.000 0.296 237 W C 1.658 178.179 176.519 0.004 0.000 1.212 237 W CA 0.877 58.254 57.345 0.054 0.000 1.260 237 W CB -0.374 29.178 29.460 0.153 0.000 1.131 237 W HN 0.178 nan 8.180 nan 0.000 0.530 238 I N 0.760 121.353 120.570 0.038 0.000 2.179 238 I HA -0.332 3.839 4.170 0.001 0.000 0.242 238 I C 2.363 178.246 176.117 -0.389 0.000 1.088 238 I CA 1.686 62.804 61.300 -0.303 0.000 1.357 238 I CB -0.596 37.383 38.000 -0.035 0.000 1.051 238 I HN -0.084 nan 8.210 nan 0.000 0.409 239 K N 0.095 120.372 120.400 -0.205 0.000 2.148 239 K HA -0.226 4.094 4.320 0.001 0.000 0.204 239 K C 2.118 178.583 176.600 -0.226 0.000 1.050 239 K CA 1.153 57.318 56.287 -0.204 0.000 0.942 239 K CB -0.106 32.334 32.500 -0.101 0.000 0.724 239 K HN 0.174 nan 8.250 nan 0.000 0.446 240 Q N 0.742 120.420 119.800 -0.203 0.000 2.083 240 Q HA -0.076 4.264 4.340 0.001 0.000 0.198 240 Q C 1.639 177.468 176.000 -0.284 0.000 0.969 240 Q CA 1.956 57.648 55.803 -0.185 0.000 0.838 240 Q CB -0.342 28.335 28.738 -0.102 0.000 0.900 240 Q HN 0.072 nan 8.270 nan 0.000 0.436 241 T N 0.842 115.105 114.554 -0.485 0.000 2.904 241 T HA 0.023 4.373 4.350 0.001 0.000 0.267 241 T C 1.423 175.791 174.700 -0.554 0.000 1.059 241 T CA 0.878 62.640 62.100 -0.563 0.000 1.137 241 T CB -0.024 68.235 68.868 -1.015 0.000 0.879 241 T HN 0.202 nan 8.240 nan 0.000 0.467 242 I N 1.045 121.186 120.570 -0.714 0.000 2.703 242 I HA 0.168 4.338 4.170 0.001 0.000 0.259 242 I C 2.611 178.460 176.117 -0.447 0.000 1.151 242 I CA 0.504 61.143 61.300 -1.100 0.000 1.470 242 I CB -0.927 36.277 38.000 -1.327 0.000 1.112 242 I HN 0.138 nan 8.210 nan 0.000 0.437 243 A N -0.089 122.554 122.820 -0.295 0.000 2.014 243 A HA -0.090 4.230 4.320 0.001 0.000 0.218 243 A C 2.186 179.737 177.584 -0.056 0.000 1.163 243 A CA 1.449 53.411 52.037 -0.123 0.000 0.652 243 A CB -0.437 18.492 19.000 -0.117 0.000 0.808 243 A HN 0.418 nan 8.150 nan 0.000 0.449 244 S N 0.362 116.016 115.700 -0.077 0.000 2.603 244 S HA 0.117 4.588 4.470 0.001 0.000 0.220 244 S C 0.536 175.156 174.600 0.033 0.000 0.967 244 S CA -0.251 57.935 58.200 -0.023 0.000 0.920 244 S CB -0.196 62.981 63.200 -0.038 0.000 0.773 244 S HN 0.589 nan 8.310 nan 0.000 0.529 245 N N 0.000 118.760 118.700 0.100 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.177 53.050 0.211 0.000 0.885 245 N CB 0.000 38.675 38.487 0.312 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667