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 1v2j_1_T 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 SScKSASSRI 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 0.000 176.104 176.117 -0.021 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 16 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 17 V N 4.231 124.143 119.914 -0.004 0.000 2.427 17 V HA 0.696 4.837 4.120 0.034 0.000 0.286 17 V C 1.147 177.233 176.094 -0.012 0.000 1.034 17 V CA 0.532 62.825 62.300 -0.011 0.000 0.893 17 V CB 1.329 33.149 31.823 -0.004 0.000 0.982 17 V HN 1.138 nan 8.190 nan 0.000 0.452 18 G N 3.592 112.380 108.800 -0.020 0.000 2.153 18 G HA2 -0.159 3.821 3.960 0.034 0.000 0.252 18 G HA3 -0.159 3.821 3.960 0.034 0.000 0.252 18 G C 0.498 175.397 174.900 -0.003 0.000 0.994 18 G CA 0.248 45.332 45.100 -0.025 0.000 0.698 18 G HN 1.284 nan 8.290 nan 0.000 0.521 19 G N -0.733 108.067 108.800 0.000 0.000 2.606 19 G HA2 0.847 4.827 3.960 0.034 0.000 0.262 19 G HA3 0.847 4.827 3.960 0.034 0.000 0.262 19 G C -0.275 174.675 174.900 0.083 0.000 1.394 19 G CA -0.339 44.770 45.100 0.015 0.000 1.044 19 G HN 1.280 nan 8.290 nan 0.000 0.553 20 Y N -3.343 116.933 120.300 -0.040 0.000 2.638 20 Y HA 0.690 5.263 4.550 0.038 0.000 0.339 20 Y C -0.110 175.762 175.900 -0.048 0.000 1.084 20 Y CA -1.455 56.622 58.100 -0.038 0.000 1.068 20 Y CB 0.511 38.952 38.460 -0.033 0.000 1.294 20 Y HN 0.408 nan 8.280 nan 0.000 0.480 21 T N 1.442 116.041 114.554 0.075 0.000 2.799 21 T HA 0.095 4.465 4.350 0.034 0.000 0.296 21 T C 0.762 175.472 174.700 0.016 0.000 0.947 21 T CA -0.256 61.836 62.100 -0.013 0.000 1.141 21 T CB 0.320 69.210 68.868 0.037 0.000 0.891 21 T HN 0.908 nan 8.240 nan 0.000 0.533 22 c N 2.587 121.102 118.600 -0.142 0.000 2.446 22 c HA 0.375 4.965 4.570 0.034 0.000 0.277 22 c C 1.665 175.763 174.090 0.014 0.000 1.275 22 c CA 0.364 56.636 56.329 -0.095 0.000 1.727 22 c CB -1.588 40.800 42.510 -0.203 0.000 2.010 22 c HN 1.238 nan 8.230 nan 0.000 0.486 23 G N -0.526 108.270 108.800 -0.007 0.000 2.885 23 G HA2 0.416 4.396 3.960 0.034 0.000 0.685 23 G HA3 0.416 4.396 3.960 0.034 0.000 0.685 23 G C -0.426 174.473 174.900 -0.003 0.000 1.216 23 G CA -0.497 44.611 45.100 0.013 0.000 0.790 23 G HN 1.069 nan 8.290 nan 0.000 0.631 24 A N 2.489 125.317 122.820 0.013 0.000 2.563 24 A HA 0.415 4.755 4.320 0.034 0.000 0.256 24 A C 1.531 179.119 177.584 0.008 0.000 1.056 24 A CA 1.251 53.300 52.037 0.019 0.000 0.775 24 A CB -0.266 18.751 19.000 0.027 0.000 0.973 24 A HN 2.053 nan 8.150 nan 0.000 0.516 25 N N 1.117 119.819 118.700 0.003 0.000 2.714 25 N HA -0.205 4.556 4.740 0.034 0.000 0.250 25 N C 0.894 176.382 175.510 -0.036 0.000 1.117 25 N CA 1.607 54.649 53.050 -0.012 0.000 0.719 25 N CB -1.848 36.643 38.487 0.007 0.000 1.081 25 N HN 1.092 nan 8.380 nan 0.000 0.557 26 T N -4.013 110.510 114.554 -0.052 0.000 3.088 26 T HA 0.194 4.565 4.350 0.034 0.000 0.259 26 T C 0.870 175.509 174.700 -0.101 0.000 1.122 26 T CA 0.476 62.549 62.100 -0.045 0.000 1.095 26 T CB 0.380 69.236 68.868 -0.019 0.000 0.930 26 T HN 0.049 nan 8.240 nan 0.000 0.508 27 V N 3.590 123.382 119.914 -0.202 0.000 2.320 27 V HA 0.289 4.429 4.120 0.034 0.000 0.257 27 V C -1.480 174.315 176.094 -0.498 0.000 0.996 27 V CA -1.732 60.297 62.300 -0.451 0.000 0.928 27 V CB 0.997 32.523 31.823 -0.495 0.000 1.169 27 V HN 0.176 nan 8.190 nan 0.000 0.475 28 P HA -0.192 nan 4.420 nan 0.000 0.220 28 P C 1.010 178.270 177.300 -0.068 0.000 1.144 28 P CA 1.590 64.622 63.100 -0.113 0.000 0.800 28 P CB 0.067 31.771 31.700 0.007 0.000 0.772 29 Y N -1.576 118.751 120.300 0.046 0.000 2.457 29 Y HA 0.426 5.001 4.550 0.041 0.000 0.263 29 Y C 1.160 177.100 175.900 0.066 0.000 1.164 29 Y CA -1.223 56.910 58.100 0.055 0.000 1.274 29 Y CB -1.324 37.164 38.460 0.048 0.000 1.097 29 Y HN -0.146 nan 8.280 nan 0.000 0.523 30 Q N 2.097 121.766 119.800 -0.220 0.000 2.313 30 Q HA 0.424 4.784 4.340 0.034 0.000 0.266 30 Q C -1.155 174.931 176.000 0.144 0.000 0.989 30 Q CA -0.077 55.703 55.803 -0.040 0.000 0.890 30 Q CB 1.014 29.627 28.738 -0.208 0.000 1.200 30 Q HN 0.252 nan 8.270 nan 0.000 0.396 31 V N 3.241 123.280 119.914 0.208 0.000 2.769 31 V HA 0.605 4.746 4.120 0.034 0.000 0.312 31 V C -0.717 175.535 176.094 0.263 0.000 1.061 31 V CA -0.769 61.650 62.300 0.199 0.000 0.931 31 V CB 2.190 34.084 31.823 0.117 0.000 1.010 31 V HN 0.823 nan 8.190 nan 0.000 0.433 32 S N 4.132 119.901 115.700 0.114 0.000 2.478 32 S HA 0.663 5.153 4.470 0.034 0.000 0.312 32 S C -0.906 173.585 174.600 -0.181 0.000 1.094 32 S CA -0.623 57.586 58.200 0.014 0.000 1.081 32 S CB 0.575 63.571 63.200 -0.339 0.000 1.007 32 S HN 0.553 nan 8.310 nan 0.000 0.475 33 L N 5.420 126.407 121.223 -0.392 0.000 2.265 33 L HA 0.496 4.857 4.340 0.034 0.000 0.288 33 L C 0.689 177.138 176.870 -0.702 0.000 1.058 33 L CA -0.595 53.876 54.840 -0.614 0.000 0.809 33 L CB 0.762 42.226 42.059 -0.992 0.000 1.179 33 L HN 0.674 nan 8.230 nan 0.000 0.429 38 G N 0.557 109.284 108.800 -0.121 0.000 2.176 38 G HA2 -0.042 3.938 3.960 0.034 0.000 0.232 38 G HA3 -0.042 3.938 3.960 0.034 0.000 0.232 38 G C -0.181 174.846 174.900 0.212 0.000 0.986 38 G CA 0.620 45.756 45.100 0.060 0.000 0.643 38 G HN 2.122 nan 8.290 nan 0.000 0.522 39 Y N -2.811 117.460 120.300 -0.047 0.000 2.717 39 Y HA 0.652 5.216 4.550 0.024 0.000 0.345 39 Y C -0.609 175.291 175.900 -0.000 0.000 1.187 39 Y CA -1.500 56.575 58.100 -0.041 0.000 1.128 39 Y CB 0.013 38.446 38.460 -0.045 0.000 1.360 39 Y HN 0.488 nan 8.280 nan 0.000 0.467 40 H N 2.565 121.587 119.070 -0.081 0.000 2.848 40 H HA 0.385 4.973 4.556 0.053 0.000 0.317 40 H C -0.033 175.263 175.328 -0.053 0.000 1.046 40 H CA 0.330 56.261 56.048 -0.197 0.000 1.470 40 H CB 0.577 30.200 29.762 -0.232 0.000 1.483 40 H HN 0.658 nan 8.280 nan 0.000 0.548 41 F N 1.041 120.503 119.950 -0.814 0.000 2.834 41 F HA 0.445 4.992 4.527 0.034 0.000 0.332 41 F C -0.528 174.992 175.800 -0.468 0.000 1.056 41 F CA -0.674 57.028 58.000 -0.497 0.000 1.178 41 F CB 0.052 38.814 39.000 -0.397 0.000 1.037 41 F HN 0.468 nan 8.300 nan 0.000 0.580 42 c N 0.437 118.304 118.600 -1.221 0.000 3.306 42 c HA 0.770 5.361 4.570 0.034 0.000 0.335 42 c C 0.549 174.403 174.090 -0.393 0.000 1.382 42 c CA -0.530 55.418 56.329 -0.634 0.000 1.254 42 c CB 1.189 43.371 42.510 -0.547 0.000 1.555 42 c HN 0.694 nan 8.230 nan 0.000 0.463 43 G N -0.271 108.502 108.800 -0.045 0.000 2.601 43 G HA2 0.845 4.825 3.960 0.034 0.000 0.317 43 G HA3 0.845 4.825 3.960 0.034 0.000 0.317 43 G C -0.369 174.552 174.900 0.034 0.000 1.246 43 G CA 0.147 45.324 45.100 0.128 0.000 1.012 43 G HN 1.446 nan 8.290 nan 0.000 0.494 44 G N -1.791 107.069 108.800 0.099 0.000 2.559 44 G HA2 0.525 4.505 3.960 0.034 0.000 0.291 44 G HA3 0.525 4.505 3.960 0.034 0.000 0.291 44 G C -1.448 173.539 174.900 0.146 0.000 1.424 44 G CA -0.289 44.863 45.100 0.087 0.000 0.786 44 G HN 0.853 nan 8.290 nan 0.000 0.485 45 S N -0.622 115.169 115.700 0.153 0.000 2.557 45 S HA 0.502 4.992 4.470 0.034 0.000 0.291 45 S C -0.866 173.840 174.600 0.177 0.000 1.116 45 S CA -0.476 57.846 58.200 0.203 0.000 0.992 45 S CB 1.659 64.963 63.200 0.174 0.000 1.028 45 S HN 0.727 nan 8.310 nan 0.000 0.484 46 L N 5.192 126.537 121.223 0.204 0.000 2.315 46 L HA 0.442 4.802 4.340 0.034 0.000 0.283 46 L C 0.623 177.583 176.870 0.150 0.000 1.089 46 L CA 0.240 55.182 54.840 0.170 0.000 0.833 46 L CB 0.099 42.258 42.059 0.166 0.000 1.170 46 L HN 0.812 nan 8.230 nan 0.000 0.442 47 I N 1.141 121.796 120.570 0.143 0.000 3.941 47 I HA 0.417 4.607 4.170 0.034 0.000 0.321 47 I C -0.077 176.102 176.117 0.105 0.000 1.284 47 I CA -0.143 61.219 61.300 0.103 0.000 1.226 47 I CB -0.091 37.961 38.000 0.087 0.000 1.045 47 I HN 0.701 nan 8.210 nan 0.000 0.420 48 N N -0.568 118.220 118.700 0.146 0.000 3.261 48 N HA 0.097 4.858 4.740 0.034 0.000 0.248 48 N C 0.469 176.066 175.510 0.144 0.000 1.498 48 N CA -0.115 53.018 53.050 0.138 0.000 0.884 48 N CB 0.592 39.167 38.487 0.148 0.000 1.428 48 N HN -0.093 nan 8.380 nan 0.000 0.517 49 S N -1.338 114.433 115.700 0.118 0.000 2.440 49 S HA -0.206 4.285 4.470 0.034 0.000 0.238 49 S C 0.758 175.397 174.600 0.066 0.000 1.010 49 S CA 1.325 59.576 58.200 0.085 0.000 0.972 49 S CB -0.466 62.774 63.200 0.066 0.000 0.774 49 S HN 0.642 nan 8.310 nan 0.000 0.501 50 Q N -1.147 118.712 119.800 0.099 0.000 2.127 50 Q HA 0.284 4.645 4.340 0.034 0.000 0.222 50 Q C -1.447 174.414 176.000 -0.233 0.000 0.794 50 Q CA -0.285 55.480 55.803 -0.062 0.000 1.010 50 Q CB 0.779 29.448 28.738 -0.114 0.000 1.170 50 Q HN 0.623 nan 8.270 nan 0.000 0.479 51 W N 0.091 121.402 121.300 0.017 0.000 2.998 51 W HA 0.548 5.228 4.660 0.034 0.000 0.335 51 W C -0.777 175.760 176.519 0.031 0.000 1.110 51 W CA -0.588 56.767 57.345 0.017 0.000 1.230 51 W CB 1.409 30.870 29.460 0.003 0.000 1.405 51 W HN -0.349 nan 8.180 nan 0.000 0.493 52 V N 3.322 123.396 119.914 0.265 0.000 2.769 52 V HA 0.608 4.748 4.120 0.034 0.000 0.312 52 V C -0.904 175.312 176.094 0.203 0.000 1.061 52 V CA -1.195 61.216 62.300 0.185 0.000 0.931 52 V CB 1.965 33.851 31.823 0.105 0.000 1.010 52 V HN 0.323 nan 8.190 nan 0.000 0.433 53 V N 3.565 123.577 119.914 0.164 0.000 2.513 53 V HA 0.897 5.038 4.120 0.034 0.000 0.299 53 V C -0.111 176.049 176.094 0.109 0.000 1.035 53 V CA 0.492 62.883 62.300 0.151 0.000 0.889 53 V CB 1.938 33.845 31.823 0.141 0.000 0.988 53 V HN 1.067 nan 8.190 nan 0.000 0.440 54 S N 4.365 120.117 115.700 0.086 0.000 2.843 54 S HA 0.870 5.361 4.470 0.034 0.000 0.301 54 S C -0.620 173.980 174.600 -0.001 0.000 1.206 54 S CA -0.006 58.215 58.200 0.035 0.000 0.875 54 S CB 1.485 64.687 63.200 0.003 0.000 1.248 54 S HN 1.595 nan 8.310 nan 0.000 0.555 55 A N 0.628 123.407 122.820 -0.067 0.000 2.310 55 A HA 0.761 5.101 4.320 0.034 0.000 0.299 55 A C 1.168 178.642 177.584 -0.184 0.000 1.147 55 A CA 0.142 52.105 52.037 -0.122 0.000 0.818 55 A CB 0.495 19.378 19.000 -0.195 0.000 1.096 55 A HN 1.391 nan 8.150 nan 0.000 0.495 56 A N 1.289 123.954 122.820 -0.258 0.000 1.933 56 A HA -0.170 4.171 4.320 0.034 0.000 0.218 56 A C 1.726 179.071 177.584 -0.397 0.000 1.175 56 A CA 1.788 53.548 52.037 -0.461 0.000 0.628 56 A CB -0.974 17.399 19.000 -1.044 0.000 0.814 56 A HN 1.095 nan 8.150 nan 0.000 0.444 57 H N -2.211 116.696 119.070 -0.272 0.000 2.563 57 H HA 0.025 4.601 4.556 0.034 0.000 0.272 57 H C 1.144 176.524 175.328 0.086 0.000 1.005 57 H CA 1.112 57.161 56.048 0.002 0.000 1.171 57 H CB -0.623 29.223 29.762 0.140 0.000 1.351 57 H HN 0.394 nan 8.280 nan 0.000 0.602 58 c N 0.853 119.332 118.600 -0.202 0.000 2.791 58 c HA 0.093 4.684 4.570 0.034 0.000 0.270 58 c C 0.767 174.936 174.090 0.130 0.000 1.257 58 c CA -0.701 55.617 56.329 -0.018 0.000 1.699 58 c CB -1.990 40.470 42.510 -0.083 0.000 1.904 58 c HN 0.571 nan 8.230 nan 0.000 0.603 59 Y N 3.156 123.450 120.300 -0.011 0.000 2.712 59 Y HA 0.273 4.845 4.550 0.036 0.000 0.333 59 Y C 0.324 176.209 175.900 -0.024 0.000 1.225 59 Y CA 0.988 59.088 58.100 0.001 0.000 1.499 59 Y CB 0.113 38.562 38.460 -0.018 0.000 1.288 59 Y HN 0.302 nan 8.280 nan 0.000 0.575 60 K N 3.275 122.968 120.400 -1.179 0.000 2.610 60 K HA 0.388 4.728 4.320 0.034 0.000 0.278 60 K C -1.360 174.705 176.600 -0.891 0.000 0.964 60 K CA -0.528 55.208 56.287 -0.917 0.000 0.859 60 K CB 1.142 33.243 32.500 -0.665 0.000 1.434 60 K HN 0.713 nan 8.250 nan 0.000 0.410 61 S N 0.458 115.833 115.700 -0.542 0.000 2.632 61 S HA 0.582 5.073 4.470 0.034 0.000 0.271 61 S C 0.616 175.085 174.600 -0.219 0.000 1.260 61 S CA 0.251 58.278 58.200 -0.289 0.000 1.010 61 S CB 1.194 64.317 63.200 -0.128 0.000 0.965 61 S HN 1.256 nan 8.310 nan 0.000 0.534 62 G N 1.082 109.799 108.800 -0.139 0.000 2.351 62 G HA2 -0.192 3.789 3.960 0.034 0.000 0.297 62 G HA3 -0.192 3.789 3.960 0.034 0.000 0.297 62 G C -0.319 174.510 174.900 -0.120 0.000 1.054 62 G CA 0.023 45.056 45.100 -0.113 0.000 1.123 62 G HN 0.802 nan 8.290 nan 0.000 0.512 63 I N -0.074 120.438 120.570 -0.096 0.000 2.392 63 I HA 0.376 4.567 4.170 0.034 0.000 0.295 63 I C 0.508 176.585 176.117 -0.067 0.000 0.985 63 I CA -0.563 60.707 61.300 -0.050 0.000 1.221 63 I CB 1.854 39.851 38.000 -0.005 0.000 1.366 63 I HN 0.350 nan 8.210 nan 0.000 0.467 64 Q N 5.735 125.482 119.800 -0.090 0.000 2.333 64 Q HA 0.447 4.808 4.340 0.034 0.000 0.265 64 Q C -1.571 174.338 176.000 -0.152 0.000 0.989 64 Q CA -0.669 55.061 55.803 -0.122 0.000 0.842 64 Q CB 2.044 30.679 28.738 -0.172 0.000 1.262 64 Q HN 0.485 nan 8.270 nan 0.000 0.451 65 V N 4.984 124.834 119.914 -0.106 0.000 2.498 65 V HA 0.386 4.526 4.120 0.034 0.000 0.279 65 V C -0.054 175.998 176.094 -0.070 0.000 1.048 65 V CA -0.258 61.987 62.300 -0.092 0.000 0.967 65 V CB 1.195 32.992 31.823 -0.045 0.000 0.988 65 V HN 0.729 nan 8.190 nan 0.000 0.473 66 R N 5.350 125.795 120.500 -0.092 0.000 2.337 66 R HA 0.557 4.917 4.340 0.034 0.000 0.319 66 R C -1.120 175.223 176.300 0.070 0.000 0.954 66 R CA -0.699 55.395 56.100 -0.011 0.000 0.840 66 R CB 1.262 31.430 30.300 -0.221 0.000 1.164 66 R HN 0.453 nan 8.270 nan 0.000 0.472 70 E N 0.247 120.547 120.200 0.166 0.000 2.319 70 E HA 0.458 4.829 4.350 0.034 0.000 0.268 70 E C 0.043 176.838 176.600 0.324 0.000 1.050 70 E CA -0.254 56.258 56.400 0.188 0.000 0.878 70 E CB 2.657 32.387 29.700 0.051 0.000 1.066 70 E HN 0.210 nan 8.360 nan 0.000 0.406 71 D N 0.336 120.898 120.400 0.270 0.000 2.957 71 D HA -0.067 4.594 4.640 0.034 0.000 0.175 71 D C -0.209 176.296 176.300 0.342 0.000 1.502 71 D CA -0.162 54.019 54.000 0.301 0.000 1.524 71 D CB 0.189 41.075 40.800 0.145 0.000 1.300 71 D HN 0.239 nan 8.370 nan 0.000 0.241 72 N N 1.470 120.270 118.700 0.168 0.000 2.415 72 N HA 0.081 4.841 4.740 0.034 0.000 0.250 72 N C 1.198 176.712 175.510 0.006 0.000 1.127 72 N CA -0.072 53.044 53.050 0.111 0.000 0.945 72 N CB 0.333 38.862 38.487 0.070 0.000 1.196 72 N HN 0.468 nan 8.380 nan 0.000 0.499 73 I N 0.043 120.529 120.570 -0.140 0.000 3.241 73 I HA -0.026 4.165 4.170 0.034 0.000 0.280 73 I C 0.453 176.480 176.117 -0.150 0.000 1.320 73 I CA 0.615 61.731 61.300 -0.307 0.000 1.413 73 I CB -0.119 37.441 38.000 -0.734 0.000 1.060 73 I HN 0.202 nan 8.210 nan 0.000 0.500 74 N N 0.882 119.545 118.700 -0.063 0.000 2.254 74 N HA 0.227 4.988 4.740 0.034 0.000 0.190 74 N C -0.145 175.370 175.510 0.008 0.000 1.107 74 N CA 0.326 53.363 53.050 -0.022 0.000 0.869 74 N CB 1.743 40.228 38.487 -0.004 0.000 0.983 74 N HN 0.210 nan 8.380 nan 0.000 0.487 75 V N 1.220 121.143 119.914 0.016 0.000 2.760 75 V HA 0.289 4.430 4.120 0.034 0.000 0.309 75 V C -0.023 176.091 176.094 0.033 0.000 1.077 75 V CA -0.905 61.410 62.300 0.026 0.000 0.910 75 V CB 2.811 34.648 31.823 0.022 0.000 1.008 75 V HN -0.286 nan 8.190 nan 0.000 0.424 76 V N 4.100 124.031 119.914 0.029 0.000 2.415 76 V HA 0.180 4.320 4.120 0.034 0.000 0.267 76 V C 0.956 177.046 176.094 -0.008 0.000 1.042 76 V CA 0.335 62.637 62.300 0.005 0.000 1.000 76 V CB 0.505 32.312 31.823 -0.027 0.000 1.015 76 V HN 1.042 nan 8.190 nan 0.000 0.478 77 E N 3.414 123.611 120.200 -0.006 0.000 2.473 77 E HA 0.421 4.792 4.350 0.034 0.000 0.204 77 E C 0.913 177.504 176.600 -0.016 0.000 0.994 77 E CA 0.440 56.838 56.400 -0.003 0.000 0.945 77 E CB 0.951 30.660 29.700 0.015 0.000 0.990 77 E HN 0.946 nan 8.360 nan 0.000 0.493 78 G N 1.416 110.194 108.800 -0.036 0.000 2.674 78 G HA2 -0.151 3.829 3.960 0.034 0.000 0.686 78 G HA3 -0.151 3.829 3.960 0.034 0.000 0.686 78 G C -0.095 174.785 174.900 -0.034 0.000 1.195 78 G CA -0.418 44.656 45.100 -0.044 0.000 0.776 78 G HN 0.055 nan 8.290 nan 0.000 0.654 79 N N -1.532 117.142 118.700 -0.043 0.000 2.980 79 N HA -0.138 4.622 4.740 0.034 0.000 0.213 79 N C 0.427 175.921 175.510 -0.028 0.000 0.892 79 N CA 2.014 55.050 53.050 -0.025 0.000 1.025 79 N CB -0.890 37.597 38.487 -0.000 0.000 1.030 79 N HN 0.931 nan 8.380 nan 0.000 0.585 80 E N 1.273 121.433 120.200 -0.067 0.000 2.366 80 E HA 0.386 4.756 4.350 0.034 0.000 0.266 80 E C 0.054 176.570 176.600 -0.141 0.000 1.051 80 E CA 0.323 56.680 56.400 -0.071 0.000 0.884 80 E CB 0.726 30.344 29.700 -0.137 0.000 1.006 80 E HN 0.119 nan 8.360 nan 0.000 0.417 81 Q N 1.792 121.585 119.800 -0.012 0.000 2.290 81 Q HA 0.333 4.694 4.340 0.034 0.000 0.269 81 Q C -1.310 174.834 176.000 0.239 0.000 1.016 81 Q CA -0.605 55.201 55.803 0.006 0.000 0.754 81 Q CB 1.150 29.907 28.738 0.031 0.000 1.247 81 Q HN 0.374 nan 8.270 nan 0.000 0.451 82 F N 3.503 123.435 119.950 -0.031 0.000 2.405 82 F HA 0.536 5.072 4.527 0.015 0.000 0.355 82 F C 0.114 175.891 175.800 -0.038 0.000 1.121 82 F CA -1.200 56.777 58.000 -0.039 0.000 1.112 82 F CB 0.594 39.570 39.000 -0.041 0.000 1.126 82 F HN 0.342 nan 8.300 nan 0.000 0.481 83 I N 2.095 122.744 120.570 0.132 0.000 2.534 83 I HA 0.233 4.424 4.170 0.034 0.000 0.288 83 I C -0.090 176.024 176.117 -0.005 0.000 1.077 83 I CA -0.526 60.801 61.300 0.046 0.000 1.051 83 I CB 2.138 40.150 38.000 0.019 0.000 1.234 83 I HN 0.320 nan 8.210 nan 0.000 0.425 84 S N 3.536 119.226 115.700 -0.017 0.000 2.585 84 S HA 0.497 4.988 4.470 0.034 0.000 0.273 84 S C 0.285 174.848 174.600 -0.061 0.000 1.339 84 S CA -0.627 57.548 58.200 -0.042 0.000 1.028 84 S CB 1.240 64.418 63.200 -0.036 0.000 0.906 84 S HN 0.683 nan 8.310 nan 0.000 0.528 85 A N 1.683 124.462 122.820 -0.068 0.000 2.366 85 A HA 0.429 4.769 4.320 0.034 0.000 0.272 85 A C 1.206 178.741 177.584 -0.082 0.000 1.135 85 A CA -0.318 51.669 52.037 -0.083 0.000 0.804 85 A CB 0.185 19.147 19.000 -0.063 0.000 1.064 85 A HN 0.890 nan 8.150 nan 0.000 0.499 86 S N 1.494 117.125 115.700 -0.115 0.000 2.458 86 S HA 0.151 4.642 4.470 0.034 0.000 0.223 86 S C 0.473 175.031 174.600 -0.071 0.000 1.019 86 S CA 0.663 58.806 58.200 -0.095 0.000 0.937 86 S CB -0.325 62.801 63.200 -0.122 0.000 0.788 86 S HN 0.921 nan 8.310 nan 0.000 0.511 87 K N -0.266 120.084 120.400 -0.083 0.000 2.589 87 K HA 0.520 4.860 4.320 0.034 0.000 0.265 87 K C -1.842 174.773 176.600 0.026 0.000 0.935 87 K CA -0.649 55.629 56.287 -0.014 0.000 0.850 87 K CB 1.248 33.744 32.500 -0.007 0.000 1.372 87 K HN -0.072 nan 8.250 nan 0.000 0.420 88 S N 2.466 118.242 115.700 0.127 0.000 2.498 88 S HA 0.491 4.981 4.470 0.034 0.000 0.317 88 S C -0.377 174.348 174.600 0.209 0.000 1.090 88 S CA -0.790 57.531 58.200 0.202 0.000 1.089 88 S CB 0.451 63.843 63.200 0.320 0.000 0.997 88 S HN 0.483 nan 8.310 nan 0.000 0.470 89 I N 3.517 124.218 120.570 0.219 0.000 2.388 89 I HA 0.267 4.458 4.170 0.034 0.000 0.281 89 I C -0.368 175.898 176.117 0.248 0.000 1.046 89 I CA -0.638 60.787 61.300 0.209 0.000 1.187 89 I CB 0.968 39.098 38.000 0.217 0.000 1.351 89 I HN 0.258 nan 8.210 nan 0.000 0.472 90 V N 5.244 125.235 119.914 0.129 0.000 2.686 90 V HA 0.030 4.170 4.120 0.034 0.000 0.295 90 V C 0.775 176.970 176.094 0.169 0.000 1.055 90 V CA -0.389 61.960 62.300 0.081 0.000 1.050 90 V CB 0.867 32.635 31.823 -0.091 0.000 0.984 90 V HN 0.571 nan 8.190 nan 0.000 0.482 91 H N 6.639 125.706 119.070 -0.006 0.000 3.004 91 H HA 0.050 4.626 4.556 0.034 0.000 0.316 91 H C -1.715 173.609 175.328 -0.006 0.000 1.014 91 H CA -1.223 54.722 56.048 -0.173 0.000 1.454 91 H CB 1.556 31.004 29.762 -0.523 0.000 1.472 91 H HN 0.403 nan 8.280 nan 0.000 0.571 92 P HA -0.107 nan 4.420 nan 0.000 0.217 92 P C 0.768 178.149 177.300 0.134 0.000 1.148 92 P CA 1.309 64.426 63.100 0.027 0.000 0.828 92 P CB 0.383 32.068 31.700 -0.026 0.000 0.783 93 S N -2.710 113.185 115.700 0.326 0.000 2.597 93 S HA 0.076 4.567 4.470 0.034 0.000 0.224 93 S C 0.208 174.905 174.600 0.161 0.000 0.955 93 S CA -0.530 57.805 58.200 0.224 0.000 0.933 93 S CB -0.835 62.490 63.200 0.209 0.000 0.788 93 S HN 0.139 nan 8.310 nan 0.000 0.488 94 Y N 3.848 124.195 120.300 0.079 0.000 2.620 94 Y HA 0.245 4.816 4.550 0.035 0.000 0.330 94 Y C 0.095 175.990 175.900 -0.009 0.000 1.186 94 Y CA -0.510 57.589 58.100 -0.002 0.000 1.467 94 Y CB 0.209 38.675 38.460 0.011 0.000 1.262 94 Y HN 0.055 nan 8.280 nan 0.000 0.550 95 N N 3.651 121.952 118.700 -0.665 0.000 2.443 95 N HA 0.081 4.842 4.740 0.034 0.000 0.269 95 N C 0.151 175.112 175.510 -0.916 0.000 0.985 95 N CA 0.217 52.889 53.050 -0.630 0.000 0.921 95 N CB 1.564 39.872 38.487 -0.299 0.000 1.195 95 N HN 0.789 nan 8.380 nan 0.000 0.492 96 S N 2.709 117.895 115.700 -0.855 0.000 2.481 96 S HA -0.039 4.452 4.470 0.034 0.000 0.231 96 S C 1.052 175.486 174.600 -0.276 0.000 0.996 96 S CA 0.643 58.538 58.200 -0.508 0.000 0.942 96 S CB -0.208 62.866 63.200 -0.209 0.000 0.768 96 S HN 0.676 nan 8.310 nan 0.000 0.520 97 N N 1.221 119.759 118.700 -0.271 0.000 2.305 97 N HA -0.021 4.739 4.740 0.034 0.000 0.179 97 N C 1.705 177.056 175.510 -0.265 0.000 1.019 97 N CA 1.429 54.348 53.050 -0.219 0.000 0.869 97 N CB -0.081 38.303 38.487 -0.172 0.000 1.000 97 N HN 0.689 nan 8.380 nan 0.000 0.431 98 T N -1.479 112.913 114.554 -0.270 0.000 3.037 98 T HA 0.255 4.625 4.350 0.034 0.000 0.251 98 T C 0.923 175.429 174.700 -0.324 0.000 1.079 98 T CA -0.139 61.789 62.100 -0.287 0.000 1.067 98 T CB 0.100 68.858 68.868 -0.184 0.000 0.948 98 T HN 0.141 nan 8.240 nan 0.000 0.496 99 L N 0.268 121.338 121.223 -0.254 0.000 4.291 99 L HA -0.173 4.188 4.340 0.034 0.000 0.413 99 L C 0.152 177.059 176.870 0.062 0.000 1.162 99 L CA 0.151 54.947 54.840 -0.074 0.000 0.961 99 L CB -2.401 39.526 42.059 -0.220 0.000 2.095 99 L HN 0.428 nan 8.230 nan 0.000 0.838 100 N N 1.516 120.209 118.700 -0.012 0.000 2.518 100 N HA 0.180 4.940 4.740 0.034 0.000 0.266 100 N C 0.616 176.174 175.510 0.080 0.000 1.196 100 N CA 0.959 54.036 53.050 0.045 0.000 0.947 100 N CB 0.296 38.778 38.487 -0.008 0.000 1.098 100 N HN 0.268 nan 8.380 nan 0.000 0.450 101 N N 0.309 119.050 118.700 0.067 0.000 2.738 101 N HA -0.222 4.538 4.740 0.034 0.000 0.249 101 N C -1.581 173.900 175.510 -0.048 0.000 1.047 101 N CA 0.500 53.485 53.050 -0.109 0.000 0.707 101 N CB -0.936 37.380 38.487 -0.285 0.000 0.937 101 N HN 0.593 nan 8.380 nan 0.000 0.545 102 D N 1.306 121.730 120.400 0.041 0.000 2.551 102 D HA 0.373 5.034 4.640 0.034 0.000 0.223 102 D C -0.440 175.778 176.300 -0.135 0.000 1.144 102 D CA 0.110 54.139 54.000 0.049 0.000 1.025 102 D CB 0.049 40.984 40.800 0.225 0.000 1.085 102 D HN 0.466 nan 8.370 nan 0.000 0.506 103 I N 2.126 122.545 120.570 -0.252 0.000 2.752 103 I HA 0.428 4.618 4.170 0.034 0.000 0.295 103 I C -1.866 174.208 176.117 -0.072 0.000 1.219 103 I CA -0.905 60.269 61.300 -0.210 0.000 1.030 103 I CB 1.776 39.515 38.000 -0.434 0.000 1.259 103 I HN 0.164 nan 8.210 nan 0.000 0.423 104 M N 7.140 126.773 119.600 0.054 0.000 2.433 104 M HA 0.529 5.029 4.480 0.034 0.000 0.290 104 M C -2.315 174.127 176.300 0.237 0.000 1.173 104 M CA -0.681 54.717 55.300 0.164 0.000 0.905 104 M CB 2.069 34.720 32.600 0.085 0.000 1.692 104 M HN 0.489 nan 8.290 nan 0.000 0.462 105 L N 4.851 126.258 121.223 0.307 0.000 2.317 105 L HA 0.635 4.995 4.340 0.034 0.000 0.281 105 L C -0.878 176.191 176.870 0.331 0.000 1.024 105 L CA -0.203 54.835 54.840 0.330 0.000 0.810 105 L CB 1.799 44.032 42.059 0.290 0.000 1.240 105 L HN 0.641 nan 8.230 nan 0.000 0.427 106 I N 3.114 123.856 120.570 0.286 0.000 2.418 106 I HA 0.359 4.549 4.170 0.034 0.000 0.287 106 I C -0.126 175.909 176.117 -0.137 0.000 1.008 106 I CA -0.733 60.622 61.300 0.093 0.000 1.104 106 I CB 1.670 39.699 38.000 0.049 0.000 1.264 106 I HN 0.492 nan 8.210 nan 0.000 0.438 107 K N 7.189 127.297 120.400 -0.486 0.000 2.183 107 K HA 0.542 4.883 4.320 0.034 0.000 0.274 107 K C -0.878 175.411 176.600 -0.519 0.000 1.009 107 K CA -0.575 55.085 56.287 -1.044 0.000 0.888 107 K CB 1.024 32.701 32.500 -1.371 0.000 1.078 107 K HN 0.560 nan 8.250 nan 0.000 0.459 108 L N 4.643 125.595 121.223 -0.451 0.000 2.371 108 L HA 0.146 4.506 4.340 0.034 0.000 0.272 108 L C 1.619 178.365 176.870 -0.206 0.000 1.124 108 L CA -0.136 54.560 54.840 -0.239 0.000 0.816 108 L CB 0.956 42.920 42.059 -0.158 0.000 1.129 108 L HN 0.785 nan 8.230 nan 0.000 0.448 109 K N 0.961 121.281 120.400 -0.133 0.000 2.103 109 K HA -0.079 4.261 4.320 0.034 0.000 0.207 109 K C 0.220 176.771 176.600 -0.082 0.000 1.048 109 K CA 0.987 57.215 56.287 -0.098 0.000 0.930 109 K CB 0.249 32.711 32.500 -0.064 0.000 0.716 109 K HN 0.628 nan 8.250 nan 0.000 0.444 110 S N -1.105 114.553 115.700 -0.070 0.000 2.569 110 S HA 0.562 5.052 4.470 0.034 0.000 0.280 110 S C -1.363 173.209 174.600 -0.047 0.000 1.111 110 S CA -0.877 57.294 58.200 -0.049 0.000 0.887 110 S CB 1.916 65.099 63.200 -0.027 0.000 1.095 110 S HN 0.338 nan 8.310 nan 0.000 0.476 111 A N 1.466 124.268 122.820 -0.030 0.000 2.462 111 A HA 0.650 4.991 4.320 0.034 0.000 0.243 111 A C 0.513 178.097 177.584 -0.001 0.000 1.076 111 A CA -0.139 51.890 52.037 -0.014 0.000 0.773 111 A CB -0.221 18.782 19.000 0.005 0.000 1.010 111 A HN 1.059 nan 8.150 nan 0.000 0.493 112 A N 1.925 124.751 122.820 0.010 0.000 2.351 112 A HA 0.526 4.866 4.320 0.034 0.000 0.257 112 A C 0.745 178.343 177.584 0.023 0.000 1.087 112 A CA 0.232 52.281 52.037 0.020 0.000 0.798 112 A CB 0.212 19.233 19.000 0.035 0.000 1.033 112 A HN 1.341 nan 8.150 nan 0.000 0.488 113 S N 1.617 117.329 115.700 0.020 0.000 2.416 113 S HA 0.442 4.932 4.470 0.034 0.000 0.287 113 S C -0.207 174.409 174.600 0.026 0.000 1.139 113 S CA -0.538 57.673 58.200 0.018 0.000 1.058 113 S CB -0.879 62.326 63.200 0.008 0.000 0.967 113 S HN 0.474 nan 8.310 nan 0.000 0.495 114 L N 5.812 127.054 121.223 0.031 0.000 2.380 114 L HA 0.418 4.779 4.340 0.034 0.000 0.273 114 L C 0.463 177.352 176.870 0.031 0.000 1.138 114 L CA -0.438 54.425 54.840 0.038 0.000 0.832 114 L CB 0.308 42.394 42.059 0.044 0.000 1.124 114 L HN 0.826 nan 8.230 nan 0.000 0.454 115 N N -0.494 118.226 118.700 0.033 0.000 3.587 115 N HA 0.109 4.870 4.740 0.034 0.000 0.339 115 N C 0.171 175.699 175.510 0.031 0.000 1.636 115 N CA -0.390 52.676 53.050 0.027 0.000 0.788 115 N CB 0.594 39.093 38.487 0.019 0.000 2.205 115 N HN 0.183 nan 8.380 nan 0.000 0.600 116 S N -1.372 114.343 115.700 0.025 0.000 2.428 116 S HA 0.066 4.557 4.470 0.034 0.000 0.230 116 S C 1.033 175.648 174.600 0.026 0.000 1.014 116 S CA 0.904 59.120 58.200 0.026 0.000 0.957 116 S CB -0.310 62.902 63.200 0.020 0.000 0.784 116 S HN 0.464 nan 8.310 nan 0.000 0.499 117 R N -0.275 120.239 120.500 0.024 0.000 2.334 117 R HA 0.274 4.634 4.340 0.034 0.000 0.212 117 R C -0.621 175.696 176.300 0.028 0.000 0.897 117 R CA 0.154 56.266 56.100 0.021 0.000 1.056 117 R CB 0.833 31.144 30.300 0.018 0.000 1.046 117 R HN 0.196 nan 8.270 nan 0.000 0.513 118 V N 1.247 121.184 119.914 0.038 0.000 2.445 118 V HA 0.579 4.720 4.120 0.034 0.000 0.283 118 V C -0.742 175.393 176.094 0.068 0.000 1.014 118 V CA -0.760 61.572 62.300 0.053 0.000 0.852 118 V CB 1.340 33.193 31.823 0.050 0.000 1.021 118 V HN 0.200 nan 8.190 nan 0.000 0.435 119 A N 3.384 126.261 122.820 0.094 0.000 2.515 119 A HA 0.966 5.306 4.320 0.034 0.000 0.296 119 A C -0.021 177.663 177.584 0.167 0.000 1.094 119 A CA -0.326 51.780 52.037 0.115 0.000 0.718 119 A CB 2.060 21.127 19.000 0.112 0.000 1.307 119 A HN 0.939 nan 8.150 nan 0.000 0.408 120 S N 0.897 116.679 115.700 0.136 0.000 2.652 120 S HA 0.716 5.207 4.470 0.034 0.000 0.270 120 S C 0.007 174.666 174.600 0.099 0.000 1.243 120 S CA -0.509 57.771 58.200 0.133 0.000 0.999 120 S CB 0.989 64.246 63.200 0.094 0.000 0.973 120 S HN 0.934 nan 8.310 nan 0.000 0.544 121 I N 1.116 121.693 120.570 0.012 0.000 2.603 121 I HA 0.434 4.625 4.170 0.034 0.000 0.300 121 I C -0.286 175.776 176.117 -0.092 0.000 1.017 121 I CA -0.527 60.677 61.300 -0.160 0.000 1.098 121 I CB 2.073 39.727 38.000 -0.578 0.000 1.279 121 I HN 0.838 nan 8.210 nan 0.000 0.437 122 S N 6.569 122.216 115.700 -0.089 0.000 2.580 122 S HA 0.476 4.967 4.470 0.034 0.000 0.274 122 S C 0.025 174.597 174.600 -0.045 0.000 1.329 122 S CA -0.547 57.624 58.200 -0.048 0.000 1.036 122 S CB 0.962 64.141 63.200 -0.036 0.000 0.919 122 S HN 0.423 nan 8.310 nan 0.000 0.515 123 L N 4.087 125.300 121.223 -0.018 0.000 2.418 123 L HA 0.382 4.742 4.340 0.034 0.000 0.265 123 L C -1.748 175.120 176.870 -0.003 0.000 1.143 123 L CA -1.892 52.948 54.840 0.001 0.000 0.809 123 L CB 0.346 42.416 42.059 0.017 0.000 1.124 123 L HN 0.406 nan 8.230 nan 0.000 0.456 124 P HA 0.150 nan 4.420 nan 0.000 0.274 124 P C -0.722 176.578 177.300 0.001 0.000 1.231 124 P CA -0.345 62.753 63.100 -0.004 0.000 0.790 124 P CB 1.087 32.785 31.700 -0.003 0.000 0.951 128 c N 2.049 120.620 118.600 -0.048 0.000 2.657 128 c HA 0.810 5.401 4.570 0.034 0.000 0.404 128 c C 1.470 175.496 174.090 -0.106 0.000 1.291 128 c CA 0.246 56.530 56.329 -0.075 0.000 2.218 128 c CB -0.138 42.330 42.510 -0.070 0.000 2.687 128 c HN 1.127 nan 8.230 nan 0.000 0.634 129 A N 2.372 125.091 122.820 -0.169 0.000 2.302 129 A HA 0.634 4.975 4.320 0.034 0.000 0.285 129 A C 0.418 177.889 177.584 -0.188 0.000 1.105 129 A CA -0.148 51.779 52.037 -0.184 0.000 0.816 129 A CB 0.351 19.204 19.000 -0.245 0.000 1.067 129 A HN 1.087 nan 8.150 nan 0.000 0.489 133 G N 0.260 109.013 108.800 -0.079 0.000 2.225 133 G HA2 -0.119 3.862 3.960 0.034 0.000 0.254 133 G HA3 -0.119 3.862 3.960 0.034 0.000 0.254 133 G C 0.546 175.402 174.900 -0.073 0.000 0.988 133 G CA 0.789 45.847 45.100 -0.069 0.000 0.625 133 G HN 1.743 nan 8.290 nan 0.000 0.527 134 T N 1.465 115.965 114.554 -0.090 0.000 2.888 134 T HA 0.439 4.810 4.350 0.034 0.000 0.301 134 T C 0.351 175.002 174.700 -0.082 0.000 1.001 134 T CA 0.452 62.499 62.100 -0.087 0.000 1.147 134 T CB 1.464 70.263 68.868 -0.115 0.000 0.931 134 T HN 0.436 nan 8.240 nan 0.000 0.541 135 Q N 1.774 121.541 119.800 -0.054 0.000 2.288 135 Q HA 0.420 4.781 4.340 0.034 0.000 0.254 135 Q C -0.994 174.988 176.000 -0.031 0.000 0.932 135 Q CA -0.108 55.674 55.803 -0.035 0.000 0.902 135 Q CB 0.400 29.134 28.738 -0.007 0.000 1.203 135 Q HN 0.805 nan 8.270 nan 0.000 0.415 136 c N 2.637 121.223 118.600 -0.024 0.000 2.971 136 c HA 0.666 5.256 4.570 0.034 0.000 0.310 136 c C -1.168 172.933 174.090 0.019 0.000 1.285 136 c CA -1.061 55.257 56.329 -0.017 0.000 1.593 136 c CB 1.208 43.687 42.510 -0.052 0.000 2.076 136 c HN 0.833 nan 8.230 nan 0.000 0.472 137 L N 2.371 123.613 121.223 0.033 0.000 2.287 137 L HA 0.728 5.088 4.340 0.034 0.000 0.287 137 L C -0.815 176.077 176.870 0.038 0.000 1.022 137 L CA 0.010 54.884 54.840 0.056 0.000 0.814 137 L CB 0.335 42.447 42.059 0.088 0.000 1.217 137 L HN 0.583 nan 8.230 nan 0.000 0.420 138 I N 4.245 124.823 120.570 0.013 0.000 2.474 138 I HA 0.665 4.856 4.170 0.034 0.000 0.294 138 I C -0.251 175.840 176.117 -0.043 0.000 1.005 138 I CA -0.318 60.987 61.300 0.008 0.000 1.113 138 I CB 2.006 40.020 38.000 0.023 0.000 1.289 138 I HN 0.741 nan 8.210 nan 0.000 0.436 139 S N 3.125 118.791 115.700 -0.057 0.000 2.607 139 S HA 1.012 5.502 4.470 0.034 0.000 0.273 139 S C -0.551 173.933 174.600 -0.194 0.000 1.148 139 S CA -0.672 57.418 58.200 -0.182 0.000 0.833 139 S CB 2.434 65.480 63.200 -0.256 0.000 1.130 139 S HN 1.155 nan 8.310 nan 0.000 0.470 140 G N -0.447 108.140 108.800 -0.356 0.000 2.313 140 G HA2 0.380 4.361 3.960 0.034 0.000 0.296 140 G HA3 0.380 4.361 3.960 0.034 0.000 0.296 140 G C -1.514 173.141 174.900 -0.409 0.000 1.356 140 G CA -0.787 44.118 45.100 -0.324 0.000 0.833 140 G HN 0.648 nan 8.290 nan 0.000 0.552 141 W N 1.269 122.534 121.300 -0.060 0.000 3.067 141 W HA 0.414 5.083 4.660 0.016 0.000 0.417 141 W C 1.018 177.605 176.519 0.114 0.000 1.029 141 W CA -0.159 57.120 57.345 -0.110 0.000 1.992 141 W CB 0.875 30.044 29.460 -0.484 0.000 1.122 141 W HN 0.811 nan 8.180 nan 0.000 0.681 142 G N 1.157 110.150 108.800 0.321 0.000 2.621 142 G HA2 -0.058 3.922 3.960 0.034 0.000 0.271 142 G HA3 -0.058 3.922 3.960 0.034 0.000 0.271 142 G C 0.067 175.068 174.900 0.167 0.000 1.236 142 G CA -0.424 44.905 45.100 0.382 0.000 0.958 142 G HN -0.037 nan 8.290 nan 0.000 0.512 143 N N -0.750 117.922 118.700 -0.047 0.000 2.356 143 N HA -0.035 4.726 4.740 0.034 0.000 0.252 143 N C 1.480 176.887 175.510 -0.172 0.000 1.241 143 N CA 0.853 53.647 53.050 -0.426 0.000 0.861 143 N CB 0.896 39.171 38.487 -0.353 0.000 1.075 143 N HN 0.494 nan 8.380 nan 0.000 0.461 144 T N -0.437 114.012 114.554 -0.175 0.000 3.069 144 T HA 0.246 4.617 4.350 0.034 0.000 0.252 144 T C 0.230 174.888 174.700 -0.071 0.000 1.053 144 T CA 0.110 62.159 62.100 -0.086 0.000 0.964 144 T CB 0.048 68.880 68.868 -0.060 0.000 1.005 144 T HN 0.359 nan 8.240 nan 0.000 0.532 145 K N 0.601 120.948 120.400 -0.089 0.000 2.316 145 K HA 0.564 4.904 4.320 0.034 0.000 0.251 145 K C 0.376 176.951 176.600 -0.041 0.000 0.934 145 K CA -0.643 55.610 56.287 -0.057 0.000 0.802 145 K CB 2.103 34.569 32.500 -0.057 0.000 1.171 145 K HN -0.113 nan 8.250 nan 0.000 0.426 146 S N 0.366 116.053 115.700 -0.022 0.000 2.387 146 S HA -0.037 4.454 4.470 0.034 0.000 0.226 146 S C 0.433 175.030 174.600 -0.006 0.000 1.026 146 S CA 0.747 58.942 58.200 -0.008 0.000 0.972 146 S CB 0.164 63.363 63.200 -0.002 0.000 0.814 146 S HN 0.498 nan 8.310 nan 0.000 0.477 147 S N 0.324 116.018 115.700 -0.009 0.000 2.519 147 S HA 0.673 5.163 4.470 0.034 0.000 0.309 147 S C 0.291 174.884 174.600 -0.011 0.000 1.100 147 S CA -0.199 57.998 58.200 -0.005 0.000 1.059 147 S CB 1.488 64.688 63.200 -0.001 0.000 1.008 147 S HN 0.730 nan 8.310 nan 0.000 0.478 148 G N 2.454 111.250 108.800 -0.007 0.000 2.660 148 G HA2 -0.066 3.915 3.960 0.034 0.000 0.247 148 G HA3 -0.066 3.915 3.960 0.034 0.000 0.247 148 G C -0.741 174.142 174.900 -0.029 0.000 1.328 148 G CA -0.664 44.431 45.100 -0.008 0.000 0.884 148 G HN 0.803 nan 8.290 nan 0.000 0.531 149 T N -0.243 114.291 114.554 -0.032 0.000 2.893 149 T HA 0.742 5.113 4.350 0.034 0.000 0.293 149 T C -0.472 174.167 174.700 -0.101 0.000 1.027 149 T CA 0.341 62.390 62.100 -0.086 0.000 0.988 149 T CB 1.776 70.647 68.868 0.005 0.000 1.043 149 T HN 1.680 nan 8.240 nan 0.000 0.461 150 S N 2.102 117.656 115.700 -0.243 0.000 2.392 150 S HA 0.416 4.907 4.470 0.034 0.000 0.246 150 S C -1.868 172.586 174.600 -0.244 0.000 0.999 150 S CA -0.615 57.500 58.200 -0.143 0.000 1.059 150 S CB 0.101 63.257 63.200 -0.074 0.000 1.194 150 S HN 0.547 nan 8.310 nan 0.000 0.421 151 Y N 4.911 125.250 120.300 0.066 0.000 2.326 151 Y HA 0.491 5.053 4.550 0.019 0.000 0.337 151 Y C -1.354 174.594 175.900 0.080 0.000 1.023 151 Y CA -1.401 56.751 58.100 0.087 0.000 1.143 151 Y CB 0.830 39.353 38.460 0.105 0.000 1.183 151 Y HN 0.485 nan 8.280 nan 0.000 0.485 152 P HA 0.152 nan 4.420 nan 0.000 0.276 152 P C -0.450 176.975 177.300 0.208 0.000 1.261 152 P CA -0.266 62.935 63.100 0.168 0.000 0.800 152 P CB 1.752 33.525 31.700 0.121 0.000 1.066 153 D N -0.776 119.721 120.400 0.162 0.000 2.262 153 D HA 0.022 4.683 4.640 0.034 0.000 0.212 153 D C 0.851 177.293 176.300 0.237 0.000 0.964 153 D CA 0.910 54.996 54.000 0.143 0.000 0.875 153 D CB 0.193 41.048 40.800 0.092 0.000 0.996 153 D HN 0.272 nan 8.370 nan 0.000 0.497 154 V N -0.368 119.683 119.914 0.228 0.000 2.966 154 V HA 0.428 4.568 4.120 0.034 0.000 0.317 154 V C 0.070 176.233 176.094 0.116 0.000 1.070 154 V CA -1.220 61.227 62.300 0.245 0.000 1.008 154 V CB 1.723 33.611 31.823 0.107 0.000 1.070 154 V HN -0.118 nan 8.190 nan 0.000 0.457 155 L N 2.996 124.163 121.223 -0.093 0.000 2.455 155 L HA 0.381 4.741 4.340 0.034 0.000 0.272 155 L C 0.235 176.843 176.870 -0.436 0.000 1.174 155 L CA 0.679 55.107 54.840 -0.687 0.000 0.869 155 L CB -0.086 41.536 42.059 -0.728 0.000 1.130 155 L HN 0.729 nan 8.230 nan 0.000 0.474 156 K N 3.970 124.086 120.400 -0.473 0.000 2.156 156 K HA 0.491 4.831 4.320 0.034 0.000 0.254 156 K C -1.027 175.311 176.600 -0.437 0.000 0.950 156 K CA -0.403 55.667 56.287 -0.361 0.000 0.849 156 K CB 1.643 34.002 32.500 -0.236 0.000 1.100 156 K HN 0.596 nan 8.250 nan 0.000 0.434 157 c N 2.030 120.263 118.600 -0.612 0.000 2.614 157 c HA 0.689 5.280 4.570 0.034 0.000 0.320 157 c C -0.918 172.791 174.090 -0.636 0.000 1.200 157 c CA -0.801 55.103 56.329 -0.708 0.000 1.700 157 c CB 1.156 43.064 42.510 -1.004 0.000 2.275 157 c HN 0.737 nan 8.230 nan 0.000 0.492 158 L N 2.795 123.872 121.223 -0.244 0.000 2.505 158 L HA 0.521 4.881 4.340 0.034 0.000 0.266 158 L C -1.063 175.881 176.870 0.122 0.000 0.954 158 L CA -0.213 54.634 54.840 0.011 0.000 0.852 158 L CB 1.182 43.262 42.059 0.035 0.000 1.282 158 L HN 0.641 nan 8.230 nan 0.000 0.403 159 K N 4.195 124.734 120.400 0.232 0.000 2.211 159 K HA 0.872 5.212 4.320 0.034 0.000 0.275 159 K C -0.817 175.926 176.600 0.238 0.000 1.024 159 K CA -0.244 56.162 56.287 0.199 0.000 0.887 159 K CB 1.592 34.211 32.500 0.198 0.000 1.084 159 K HN 0.714 nan 8.250 nan 0.000 0.463 160 A N 4.179 127.076 122.820 0.129 0.000 2.515 160 A HA 0.653 4.994 4.320 0.034 0.000 0.298 160 A C -2.804 174.730 177.584 -0.084 0.000 1.059 160 A CA -1.609 50.451 52.037 0.038 0.000 0.698 160 A CB 1.516 20.549 19.000 0.056 0.000 1.289 160 A HN 0.465 nan 8.150 nan 0.000 0.404 161 P HA 0.540 nan 4.420 nan 0.000 0.287 161 P C -0.743 176.479 177.300 -0.130 0.000 1.270 161 P CA -0.402 62.605 63.100 -0.155 0.000 0.844 161 P CB 1.153 32.747 31.700 -0.177 0.000 1.068 162 I N 2.196 122.703 120.570 -0.106 0.000 2.441 162 I HA 0.164 4.355 4.170 0.034 0.000 0.287 162 I C 0.898 176.981 176.117 -0.057 0.000 1.049 162 I CA -0.537 60.719 61.300 -0.074 0.000 1.381 162 I CB 0.332 38.206 38.000 -0.210 0.000 1.409 162 I HN 0.104 nan 8.210 nan 0.000 0.523 163 L N 4.842 126.065 121.223 0.001 0.000 2.439 163 L HA 0.329 4.689 4.340 0.034 0.000 0.259 163 L C 0.760 177.629 176.870 -0.001 0.000 1.129 163 L CA -0.623 54.210 54.840 -0.011 0.000 0.803 163 L CB 1.145 43.205 42.059 0.001 0.000 1.161 163 L HN 0.665 nan 8.230 nan 0.000 0.462 164 S N -1.050 114.645 115.700 -0.009 0.000 2.579 164 S HA 0.024 4.514 4.470 0.034 0.000 0.275 164 S C 0.504 175.112 174.600 0.014 0.000 1.345 164 S CA -0.672 57.525 58.200 -0.005 0.000 1.031 164 S CB 1.074 64.269 63.200 -0.008 0.000 0.892 164 S HN 0.564 nan 8.310 nan 0.000 0.529 165 D N 1.646 122.055 120.400 0.016 0.000 2.144 165 D HA -0.114 4.547 4.640 0.034 0.000 0.199 165 D C 2.333 178.648 176.300 0.025 0.000 0.984 165 D CA 1.875 55.893 54.000 0.029 0.000 0.834 165 D CB -0.662 40.153 40.800 0.025 0.000 0.955 165 D HN 0.756 nan 8.370 nan 0.000 0.465 166 S N -0.028 115.681 115.700 0.016 0.000 2.359 166 S HA -0.137 4.354 4.470 0.034 0.000 0.224 166 S C 2.177 176.786 174.600 0.016 0.000 1.035 166 S CA 1.443 59.651 58.200 0.014 0.000 1.018 166 S CB -0.449 62.757 63.200 0.009 0.000 0.876 166 S HN 0.060 nan 8.310 nan 0.000 0.448 167 S N 0.680 116.388 115.700 0.013 0.000 2.383 167 S HA -0.097 4.394 4.470 0.034 0.000 0.227 167 S C 2.147 176.756 174.600 0.015 0.000 1.026 167 S CA 0.946 59.153 58.200 0.011 0.000 0.981 167 S CB -0.999 62.204 63.200 0.005 0.000 0.818 167 S HN 0.744 nan 8.310 nan 0.000 0.472 168 c N 2.240 120.852 118.600 0.021 0.000 2.429 168 c HA -0.047 4.543 4.570 0.034 0.000 0.277 168 c C 2.484 176.589 174.090 0.026 0.000 1.262 168 c CA 0.940 57.282 56.329 0.021 0.000 1.733 168 c CB -1.061 41.474 42.510 0.043 0.000 2.010 168 c HN 0.545 nan 8.230 nan 0.000 0.483 169 K N 0.204 120.624 120.400 0.034 0.000 2.155 169 K HA -0.056 4.285 4.320 0.034 0.000 0.203 169 K C 2.124 178.745 176.600 0.036 0.000 1.052 169 K CA 1.584 57.895 56.287 0.040 0.000 0.948 169 K CB -0.226 32.295 32.500 0.036 0.000 0.728 169 K HN 0.373 nan 8.250 nan 0.000 0.448 170 S N 0.693 116.409 115.700 0.027 0.000 2.481 170 S HA -0.011 4.480 4.470 0.034 0.000 0.231 170 S C 1.893 176.509 174.600 0.027 0.000 0.996 170 S CA 0.782 58.997 58.200 0.025 0.000 0.942 170 S CB 0.044 63.256 63.200 0.019 0.000 0.768 170 S HN 0.391 nan 8.310 nan 0.000 0.520 171 A N 0.261 123.096 122.820 0.025 0.000 1.930 171 A HA 0.290 4.630 4.320 0.034 0.000 0.215 171 A C 1.103 178.712 177.584 0.043 0.000 1.176 171 A CA 0.577 52.628 52.037 0.023 0.000 0.632 171 A CB 0.038 19.039 19.000 0.003 0.000 0.819 171 A HN 0.339 nan 8.150 nan 0.000 0.445 172 S N -1.365 114.370 115.700 0.060 0.000 2.584 172 S HA 0.344 4.834 4.470 0.034 0.000 0.280 172 S C 0.018 174.681 174.600 0.105 0.000 1.162 172 S CA 0.110 58.372 58.200 0.104 0.000 0.951 172 S CB 1.138 64.448 63.200 0.185 0.000 1.108 172 S HN 0.706 nan 8.310 nan 0.000 0.464 173 S N 3.861 119.612 115.700 0.085 0.000 2.763 173 S HA 0.149 4.639 4.470 0.034 0.000 0.237 173 S C 0.963 175.607 174.600 0.073 0.000 0.966 173 S CA -0.437 57.804 58.200 0.068 0.000 1.017 173 S CB -0.472 62.754 63.200 0.043 0.000 0.780 173 S HN 0.767 nan 8.310 nan 0.000 0.476 174 R N 0.862 121.433 120.500 0.118 0.000 2.472 174 R HA 0.338 4.698 4.340 0.034 0.000 0.279 174 R C 0.602 177.000 176.300 0.163 0.000 0.953 174 R CA -0.528 55.627 56.100 0.093 0.000 1.088 174 R CB -0.209 30.113 30.300 0.037 0.000 1.197 174 R HN 0.507 nan 8.270 nan 0.000 0.536 175 I N 0.747 121.443 120.570 0.211 0.000 2.566 175 I HA 0.369 4.559 4.170 0.034 0.000 0.303 175 I C 0.083 176.282 176.117 0.137 0.000 0.983 175 I CA -1.449 59.993 61.300 0.236 0.000 1.235 175 I CB 1.332 39.450 38.000 0.197 0.000 1.386 175 I HN 0.013 nan 8.210 nan 0.000 0.494 176 I N 3.266 123.915 120.570 0.132 0.000 2.503 176 I HA 0.235 4.425 4.170 0.034 0.000 0.277 176 I C 1.128 177.301 176.117 0.093 0.000 1.078 176 I CA -0.353 61.001 61.300 0.088 0.000 1.184 176 I CB -0.153 37.888 38.000 0.068 0.000 1.353 176 I HN 0.777 nan 8.210 nan 0.000 0.490 177 T N 1.133 115.738 114.554 0.085 0.000 3.003 177 T HA -0.199 4.171 4.350 0.034 0.000 0.270 177 T C 1.470 176.219 174.700 0.081 0.000 1.153 177 T CA 1.723 63.878 62.100 0.092 0.000 1.089 177 T CB -0.603 68.307 68.868 0.070 0.000 0.838 177 T HN 0.728 nan 8.240 nan 0.000 0.562 178 S N 1.452 117.186 115.700 0.056 0.000 2.458 178 S HA 0.093 4.583 4.470 0.034 0.000 0.223 178 S C 1.647 176.258 174.600 0.019 0.000 1.019 178 S CA 0.060 58.273 58.200 0.022 0.000 0.937 178 S CB -0.059 63.138 63.200 -0.005 0.000 0.788 178 S HN 0.537 nan 8.310 nan 0.000 0.511 179 N N 0.325 119.067 118.700 0.071 0.000 2.159 179 N HA 0.423 5.183 4.740 0.034 0.000 0.217 179 N C -0.382 175.259 175.510 0.218 0.000 1.223 179 N CA 0.232 53.361 53.050 0.132 0.000 0.896 179 N CB 0.730 39.306 38.487 0.149 0.000 1.064 179 N HN 0.444 nan 8.380 nan 0.000 0.518 180 M N 0.202 119.914 119.600 0.186 0.000 2.631 180 M HA 0.509 5.009 4.480 0.034 0.000 0.288 180 M C -1.551 174.882 176.300 0.222 0.000 1.260 180 M CA -1.033 54.360 55.300 0.155 0.000 0.842 180 M CB 2.875 35.553 32.600 0.129 0.000 1.743 180 M HN -0.053 nan 8.290 nan 0.000 0.461 181 F N -1.131 118.868 119.950 0.083 0.000 2.654 181 F HA 0.796 5.343 4.527 0.034 0.000 0.308 181 F C -1.748 174.097 175.800 0.075 0.000 1.108 181 F CA -1.319 56.716 58.000 0.058 0.000 0.957 181 F CB 0.709 39.737 39.000 0.048 0.000 1.309 181 F HN 0.545 nan 8.300 nan 0.000 0.446 182 c N 2.249 121.020 118.600 0.286 0.000 2.366 182 c HA 0.966 5.556 4.570 0.034 0.000 0.345 182 c C 0.044 174.314 174.090 0.300 0.000 1.209 182 c CA -0.067 56.361 56.329 0.166 0.000 2.050 182 c CB 0.638 43.178 42.510 0.049 0.000 2.359 182 c HN 1.112 nan 8.230 nan 0.000 0.527 183 A N 1.900 124.864 122.820 0.239 0.000 2.497 183 A HA 0.631 4.971 4.320 0.034 0.000 0.280 183 A C -1.554 176.074 177.584 0.074 0.000 1.065 183 A CA -0.401 51.711 52.037 0.125 0.000 0.781 183 A CB 0.307 19.331 19.000 0.041 0.000 1.289 183 A HN 0.760 nan 8.150 nan 0.000 0.415 184 Y N 3.210 123.532 120.300 0.038 0.000 2.383 184 Y HA 0.296 4.866 4.550 0.034 0.000 0.344 184 Y C 1.355 177.268 175.900 0.021 0.000 0.986 184 Y CA -0.523 57.593 58.100 0.027 0.000 1.175 184 Y CB 0.892 39.367 38.460 0.025 0.000 1.152 184 Y HN 0.653 nan 8.280 nan 0.000 0.511 185 L N 2.185 123.470 121.223 0.105 0.000 2.265 185 L HA -0.178 4.182 4.340 0.034 0.000 0.215 185 L C 2.224 179.144 176.870 0.083 0.000 1.117 185 L CA 1.159 56.042 54.840 0.072 0.000 0.782 185 L CB -0.165 41.919 42.059 0.040 0.000 0.914 185 L HN 0.709 nan 8.230 nan 0.000 0.441 186 E N 1.307 121.574 120.200 0.112 0.000 2.511 186 E HA -0.006 4.364 4.350 0.034 0.000 0.196 186 E C 0.798 177.440 176.600 0.069 0.000 1.066 186 E CA 0.724 57.172 56.400 0.081 0.000 0.871 186 E CB -0.147 29.601 29.700 0.080 0.000 0.863 186 E HN 0.306 nan 8.360 nan 0.000 0.520 187 G N 1.982 110.839 108.800 0.093 0.000 3.429 187 G HA2 -0.260 3.721 3.960 0.034 0.000 0.605 187 G HA3 -0.260 3.721 3.960 0.034 0.000 0.605 187 G C -0.716 174.204 174.900 0.032 0.000 0.973 187 G CA 0.062 45.201 45.100 0.066 0.000 0.774 187 G HN 0.280 nan 8.290 nan 0.000 0.422 188 K N 0.466 120.848 120.400 -0.030 0.000 7.188 188 K HA 0.003 4.343 4.320 0.034 0.000 0.734 188 K C -0.413 176.263 176.600 0.125 0.000 2.514 188 K CA 1.393 57.666 56.287 -0.024 0.000 1.818 188 K CB -0.226 32.114 32.500 -0.267 0.000 2.025 188 K HN 1.136 nan 8.250 nan 0.000 0.292 189 D N 0.080 120.541 120.400 0.102 0.000 2.755 189 D HA 0.314 4.975 4.640 0.034 0.000 0.277 189 D C -1.018 175.341 176.300 0.099 0.000 1.261 189 D CA 0.182 54.259 54.000 0.127 0.000 0.759 189 D CB 1.278 42.133 40.800 0.091 0.000 1.279 189 D HN 0.337 nan 8.370 nan 0.000 0.420 190 S N -0.356 115.416 115.700 0.120 0.000 2.681 190 S HA 0.799 5.289 4.470 0.034 0.000 0.270 190 S C 0.037 174.675 174.600 0.063 0.000 1.209 190 S CA -0.442 57.820 58.200 0.103 0.000 0.988 190 S CB 1.472 64.770 63.200 0.163 0.000 1.006 190 S HN 0.752 nan 8.310 nan 0.000 0.558 191 c N -0.632 118.012 118.600 0.074 0.000 3.276 191 c HA 0.523 5.113 4.570 0.034 0.000 0.370 191 c C -1.259 172.907 174.090 0.128 0.000 1.624 191 c CA -0.467 55.906 56.329 0.073 0.000 1.179 191 c CB 0.706 43.241 42.510 0.042 0.000 1.909 191 c HN 1.015 nan 8.230 nan 0.000 0.434 192 Q N 0.576 120.462 119.800 0.144 0.000 2.308 192 Q HA 0.393 4.754 4.340 0.034 0.000 0.313 192 Q C 1.014 177.211 176.000 0.329 0.000 1.075 192 Q CA 2.432 58.369 55.803 0.223 0.000 0.995 192 Q CB 0.172 29.049 28.738 0.233 0.000 1.107 192 Q HN 1.578 nan 8.270 nan 0.000 0.380 193 G N 2.916 111.910 108.800 0.324 0.000 2.232 193 G HA2 -0.232 3.748 3.960 0.034 0.000 0.226 193 G HA3 -0.232 3.748 3.960 0.034 0.000 0.226 193 G C 0.546 175.662 174.900 0.361 0.000 0.996 193 G CA 0.171 45.502 45.100 0.384 0.000 0.626 193 G HN 0.646 nan 8.290 nan 0.000 0.509 194 D N 1.055 121.614 120.400 0.266 0.000 2.333 194 D HA 0.191 4.852 4.640 0.034 0.000 0.208 194 D C 1.377 177.777 176.300 0.167 0.000 0.984 194 D CA 0.720 54.847 54.000 0.211 0.000 0.873 194 D CB 0.092 40.984 40.800 0.152 0.000 0.935 194 D HN 0.364 nan 8.370 nan 0.000 0.521 195 S N -0.412 115.385 115.700 0.160 0.000 2.573 195 S HA 0.249 4.739 4.470 0.034 0.000 0.297 195 S C 1.575 176.189 174.600 0.024 0.000 1.280 195 S CA 0.900 59.173 58.200 0.121 0.000 1.061 195 S CB 0.812 64.124 63.200 0.188 0.000 0.812 195 S HN 0.485 nan 8.310 nan 0.000 0.500 196 G N 2.064 110.872 108.800 0.015 0.000 2.225 196 G HA2 -0.201 3.780 3.960 0.034 0.000 0.254 196 G HA3 -0.201 3.780 3.960 0.034 0.000 0.254 196 G C 0.458 175.395 174.900 0.061 0.000 0.988 196 G CA 0.033 45.128 45.100 -0.008 0.000 0.625 196 G HN 1.148 nan 8.290 nan 0.000 0.527 197 G N 0.853 109.714 108.800 0.101 0.000 2.667 197 G HA2 0.559 4.539 3.960 0.034 0.000 0.250 197 G HA3 0.559 4.539 3.960 0.034 0.000 0.250 197 G C -1.811 173.176 174.900 0.146 0.000 1.212 197 G CA -0.084 45.092 45.100 0.127 0.000 0.874 197 G HN 0.396 nan 8.290 nan 0.000 0.561 198 P HA 0.370 nan 4.420 nan 0.000 0.284 198 P C -0.930 176.446 177.300 0.127 0.000 1.258 198 P CA -0.490 62.709 63.100 0.165 0.000 0.824 198 P CB 2.047 33.907 31.700 0.266 0.000 1.038 199 V N 3.201 123.169 119.914 0.089 0.000 2.357 199 V HA 0.191 4.332 4.120 0.034 0.000 0.281 199 V C 0.080 176.190 176.094 0.028 0.000 1.015 199 V CA -0.613 61.703 62.300 0.026 0.000 0.827 199 V CB 1.774 33.583 31.823 -0.024 0.000 1.018 199 V HN 0.271 nan 8.190 nan 0.000 0.432 200 V N 4.081 124.005 119.914 0.018 0.000 2.398 200 V HA 0.520 4.661 4.120 0.034 0.000 0.286 200 V C -0.211 175.870 176.094 -0.021 0.000 1.026 200 V CA -0.342 61.942 62.300 -0.026 0.000 0.868 200 V CB 1.710 33.500 31.823 -0.055 0.000 0.982 200 V HN 0.962 nan 8.190 nan 0.000 0.443 201 c N 2.625 121.197 118.600 -0.045 0.000 2.397 201 c HA 0.588 5.179 4.570 0.034 0.000 0.325 201 c C 0.873 174.935 174.090 -0.047 0.000 1.201 201 c CA -0.787 55.513 56.329 -0.048 0.000 1.377 201 c CB 0.458 42.919 42.510 -0.081 0.000 2.038 201 c HN 1.015 nan 8.230 nan 0.000 0.457 202 S N 0.983 116.664 115.700 -0.031 0.000 3.561 202 S HA -0.124 4.366 4.470 0.034 0.000 0.318 202 S C 1.212 175.795 174.600 -0.028 0.000 1.181 202 S CA 1.774 59.958 58.200 -0.027 0.000 0.916 202 S CB -1.541 61.638 63.200 -0.035 0.000 0.966 202 S HN 2.583 nan 8.310 nan 0.000 0.550 203 G N -0.617 108.165 108.800 -0.030 0.000 2.159 203 G HA2 -0.315 3.665 3.960 0.034 0.000 0.256 203 G HA3 -0.315 3.665 3.960 0.034 0.000 0.256 203 G C -0.036 174.816 174.900 -0.080 0.000 0.977 203 G CA 0.851 45.925 45.100 -0.043 0.000 0.652 203 G HN 0.575 nan 8.290 nan 0.000 0.531 210 Q N 2.494 122.316 119.800 0.037 0.000 2.378 210 Q HA 0.519 4.879 4.340 0.034 0.000 0.216 210 Q C 0.568 176.738 176.000 0.282 0.000 0.892 210 Q CA 0.796 56.645 55.803 0.076 0.000 0.931 210 Q CB 1.912 30.612 28.738 -0.063 0.000 1.086 210 Q HN 0.778 nan 8.270 nan 0.000 0.528 211 G N 0.179 109.153 108.800 0.291 0.000 2.695 211 G HA2 0.685 4.665 3.960 0.034 0.000 0.290 211 G HA3 0.685 4.665 3.960 0.034 0.000 0.290 211 G C -1.392 173.634 174.900 0.209 0.000 1.410 211 G CA -0.569 44.745 45.100 0.356 0.000 0.844 211 G HN 0.015 nan 8.290 nan 0.000 0.478 212 I N 0.569 121.261 120.570 0.203 0.000 2.533 212 I HA 0.258 4.448 4.170 0.034 0.000 0.290 212 I C -0.096 176.163 176.117 0.236 0.000 1.056 212 I CA -1.082 60.326 61.300 0.180 0.000 1.057 212 I CB 2.426 40.492 38.000 0.110 0.000 1.240 212 I HN 0.150 nan 8.210 nan 0.000 0.423 213 V N 5.067 125.134 119.914 0.254 0.000 2.458 213 V HA -0.025 4.116 4.120 0.034 0.000 0.287 213 V C 0.851 176.980 176.094 0.059 0.000 1.009 213 V CA 0.760 63.155 62.300 0.157 0.000 1.091 213 V CB 0.738 32.666 31.823 0.176 0.000 0.960 213 V HN 0.973 nan 8.190 nan 0.000 0.476 214 S N 5.194 120.835 115.700 -0.097 0.000 2.942 214 S HA 0.344 4.834 4.470 0.034 0.000 0.220 214 S C 0.108 174.834 174.600 0.210 0.000 0.945 214 S CA 0.065 58.355 58.200 0.149 0.000 0.851 214 S CB 0.465 63.762 63.200 0.161 0.000 0.820 214 S HN 0.876 nan 8.310 nan 0.000 0.624 215 W N -0.172 121.002 121.300 -0.210 0.000 2.962 215 W HA 0.650 5.329 4.660 0.033 0.000 0.405 215 W C -0.488 175.912 176.519 -0.198 0.000 1.121 215 W CA -0.441 56.795 57.345 -0.181 0.000 1.164 215 W CB 0.320 29.681 29.460 -0.165 0.000 1.489 215 W HN 0.602 nan 8.180 nan 0.000 0.599 216 G N 0.228 109.124 108.800 0.161 0.000 2.355 216 G HA2 0.398 4.379 3.960 0.034 0.000 0.296 216 G HA3 0.398 4.379 3.960 0.034 0.000 0.296 216 G C -1.946 173.066 174.900 0.185 0.000 1.507 216 G CA -0.202 44.873 45.100 -0.043 0.000 0.823 216 G HN 0.662 nan 8.290 nan 0.000 0.569 220 c N 0.911 119.528 118.600 0.028 0.000 3.236 220 c HA 0.778 5.369 4.570 0.034 0.000 0.208 220 c C -0.516 173.588 174.090 0.024 0.000 1.879 220 c CA -0.580 55.763 56.329 0.024 0.000 1.262 220 c CB -0.694 41.829 42.510 0.021 0.000 2.186 220 c HN 0.611 nan 8.230 nan 0.000 0.552 221 Q N 0.242 120.061 119.800 0.033 0.000 2.920 221 Q HA 0.139 4.500 4.340 0.034 0.000 0.255 221 Q C -1.069 174.952 176.000 0.035 0.000 0.976 221 Q CA -0.547 55.273 55.803 0.030 0.000 0.862 221 Q CB 0.919 29.673 28.738 0.027 0.000 1.952 221 Q HN 0.416 nan 8.270 nan 0.000 0.489 222 K N 1.936 122.356 120.400 0.032 0.000 2.448 222 K HA 0.110 4.451 4.320 0.034 0.000 0.278 222 K C 0.340 176.959 176.600 0.032 0.000 1.009 222 K CA 0.852 57.160 56.287 0.035 0.000 0.995 222 K CB 0.145 32.662 32.500 0.028 0.000 0.917 222 K HN 0.598 nan 8.250 nan 0.000 0.481 223 N N 2.064 120.785 118.700 0.035 0.000 2.778 223 N HA -0.194 4.566 4.740 0.034 0.000 0.249 223 N C -1.104 174.418 175.510 0.021 0.000 1.069 223 N CA 0.978 54.045 53.050 0.028 0.000 0.831 223 N CB -0.534 37.968 38.487 0.025 0.000 1.142 223 N HN 0.545 nan 8.380 nan 0.000 0.573 224 K N 0.527 120.940 120.400 0.021 0.000 2.679 224 K HA 0.326 4.666 4.320 0.034 0.000 0.188 224 K C -2.235 174.358 176.600 -0.013 0.000 1.055 224 K CA -1.203 55.087 56.287 0.004 0.000 1.006 224 K CB 1.906 34.416 32.500 0.017 0.000 1.317 224 K HN 0.153 nan 8.250 nan 0.000 0.584 225 P HA 0.102 nan 4.420 nan 0.000 0.274 225 P C 0.381 177.612 177.300 -0.115 0.000 1.246 225 P CA -0.240 62.845 63.100 -0.025 0.000 0.795 225 P CB 0.915 32.609 31.700 -0.011 0.000 1.006 226 G N -0.029 108.725 108.800 -0.076 0.000 2.527 226 G HA2 0.419 4.399 3.960 0.034 0.000 0.248 226 G HA3 0.419 4.399 3.960 0.034 0.000 0.248 226 G C -0.616 173.979 174.900 -0.509 0.000 1.231 226 G CA -0.394 44.526 45.100 -0.299 0.000 0.838 226 G HN 0.357 nan 8.290 nan 0.000 0.570 227 V N 1.562 120.882 119.914 -0.989 0.000 2.495 227 V HA 0.502 4.642 4.120 0.034 0.000 0.298 227 V C -0.980 174.438 176.094 -1.128 0.000 1.031 227 V CA -0.635 61.060 62.300 -1.009 0.000 0.871 227 V CB 1.021 31.877 31.823 -1.612 0.000 0.988 227 V HN 0.639 nan 8.190 nan 0.000 0.432 228 Y N 0.530 120.421 120.300 -0.683 0.000 2.536 228 Y HA 0.516 5.085 4.550 0.032 0.000 0.347 228 Y C 0.727 176.335 175.900 -0.486 0.000 1.000 228 Y CA -0.989 56.724 58.100 -0.644 0.000 1.051 228 Y CB 1.739 39.600 38.460 -0.998 0.000 1.259 228 Y HN 0.507 nan 8.280 nan 0.000 0.468 229 T N 2.107 116.638 114.554 -0.038 0.000 2.834 229 T HA 0.077 4.447 4.350 0.034 0.000 0.298 229 T C 0.059 174.903 174.700 0.241 0.000 0.966 229 T CA -0.520 61.642 62.100 0.103 0.000 1.141 229 T CB 0.095 69.007 68.868 0.074 0.000 0.905 229 T HN 0.380 nan 8.240 nan 0.000 0.535 230 K N 4.180 124.812 120.400 0.387 0.000 2.127 230 K HA 0.173 4.513 4.320 0.034 0.000 0.261 230 K C 1.129 177.993 176.600 0.441 0.000 1.129 230 K CA -0.315 56.274 56.287 0.503 0.000 0.993 230 K CB -0.264 32.471 32.500 0.392 0.000 1.410 230 K HN 0.397 nan 8.250 nan 0.000 0.380 231 V N 3.055 123.211 119.914 0.403 0.000 2.453 231 V HA -0.389 3.752 4.120 0.034 0.000 0.252 231 V C 2.369 178.622 176.094 0.266 0.000 1.068 231 V CA 1.994 64.508 62.300 0.356 0.000 1.070 231 V CB -1.153 30.811 31.823 0.236 0.000 0.664 231 V HN 0.996 nan 8.190 nan 0.000 0.461 232 c N 0.352 119.046 118.600 0.157 0.000 2.410 232 c HA -0.086 4.505 4.570 0.034 0.000 0.281 232 c C 1.946 176.055 174.090 0.031 0.000 1.318 232 c CA 0.649 57.022 56.329 0.073 0.000 1.776 232 c CB -1.603 40.918 42.510 0.019 0.000 1.942 232 c HN 0.617 nan 8.230 nan 0.000 0.508 233 N N -0.402 118.278 118.700 -0.033 0.000 2.314 233 N HA 0.128 4.888 4.740 0.034 0.000 0.200 233 N C 0.076 175.344 175.510 -0.402 0.000 1.135 233 N CA 0.464 53.379 53.050 -0.226 0.000 0.835 233 N CB -0.074 38.212 38.487 -0.336 0.000 0.989 233 N HN 0.733 nan 8.380 nan 0.000 0.478 234 Y N -1.327 119.038 120.300 0.108 0.000 2.563 234 Y HA 0.220 4.792 4.550 0.035 0.000 0.250 234 Y C 1.837 177.877 175.900 0.232 0.000 1.126 234 Y CA -0.254 57.955 58.100 0.182 0.000 1.231 234 Y CB 0.258 38.824 38.460 0.177 0.000 1.288 234 Y HN -0.212 nan 8.280 nan 0.000 0.537 235 V N -0.441 119.620 119.914 0.245 0.000 2.282 235 V HA -0.329 3.811 4.120 0.034 0.000 0.249 235 V C 2.107 178.288 176.094 0.145 0.000 1.057 235 V CA 2.598 64.998 62.300 0.167 0.000 1.032 235 V CB -0.747 31.131 31.823 0.090 0.000 0.645 235 V HN 0.368 nan 8.190 nan 0.000 0.447 236 S N -1.488 114.297 115.700 0.142 0.000 2.359 236 S HA -0.279 4.211 4.470 0.034 0.000 0.224 236 S C 1.493 176.186 174.600 0.155 0.000 1.035 236 S CA 1.967 60.236 58.200 0.114 0.000 1.018 236 S CB -0.536 62.728 63.200 0.105 0.000 0.876 236 S HN 0.774 nan 8.310 nan 0.000 0.448 237 W N 2.785 124.129 121.300 0.074 0.000 2.355 237 W HA -0.123 4.557 4.660 0.032 0.000 0.309 237 W C 1.671 178.202 176.519 0.021 0.000 1.206 237 W CA 1.014 58.407 57.345 0.080 0.000 1.284 237 W CB -0.413 29.173 29.460 0.210 0.000 1.145 237 W HN 0.087 nan 8.180 nan 0.000 0.502 238 I N 1.267 121.916 120.570 0.132 0.000 2.087 238 I HA -0.371 3.819 4.170 0.034 0.000 0.240 238 I C 2.190 178.108 176.117 -0.331 0.000 1.054 238 I CA 2.099 63.309 61.300 -0.150 0.000 1.311 238 I CB -1.766 36.257 38.000 0.039 0.000 1.024 238 I HN 0.123 nan 8.210 nan 0.000 0.402 239 K N 0.306 120.594 120.400 -0.185 0.000 2.057 239 K HA -0.193 4.147 4.320 0.034 0.000 0.207 239 K C 2.132 178.583 176.600 -0.249 0.000 1.049 239 K CA 1.290 57.455 56.287 -0.204 0.000 0.931 239 K CB -0.201 32.237 32.500 -0.103 0.000 0.714 239 K HN 0.474 nan 8.250 nan 0.000 0.440 240 Q N -0.064 119.600 119.800 -0.225 0.000 2.079 240 Q HA -0.107 4.253 4.340 0.034 0.000 0.200 240 Q C 2.090 177.893 176.000 -0.330 0.000 0.974 240 Q CA 1.613 57.285 55.803 -0.218 0.000 0.840 240 Q CB -0.103 28.549 28.738 -0.143 0.000 0.898 240 Q HN 0.313 nan 8.270 nan 0.000 0.430 241 T N 1.410 115.635 114.554 -0.547 0.000 2.737 241 T HA -0.076 4.294 4.350 0.034 0.000 0.265 241 T C 1.921 176.279 174.700 -0.571 0.000 1.038 241 T CA 0.881 62.602 62.100 -0.630 0.000 1.144 241 T CB -0.144 68.076 68.868 -1.079 0.000 0.866 241 T HN 0.190 nan 8.240 nan 0.000 0.434 242 I N 1.405 121.529 120.570 -0.744 0.000 2.226 242 I HA -0.162 4.029 4.170 0.034 0.000 0.245 242 I C 2.913 178.770 176.117 -0.434 0.000 1.100 242 I CA 1.036 61.761 61.300 -0.959 0.000 1.374 242 I CB -0.475 36.861 38.000 -1.107 0.000 1.057 242 I HN 0.189 nan 8.210 nan 0.000 0.413 243 A N 0.618 123.255 122.820 -0.305 0.000 1.972 243 A HA -0.182 4.159 4.320 0.034 0.000 0.219 243 A C 2.309 179.836 177.584 -0.095 0.000 1.169 243 A CA 2.043 53.986 52.037 -0.157 0.000 0.635 243 A CB -0.577 18.343 19.000 -0.133 0.000 0.810 243 A HN 0.534 nan 8.150 nan 0.000 0.446 244 S N -1.124 114.507 115.700 -0.114 0.000 2.556 244 S HA 0.190 4.681 4.470 0.034 0.000 0.216 244 S C 0.505 175.103 174.600 -0.004 0.000 0.970 244 S CA -0.556 57.611 58.200 -0.056 0.000 0.912 244 S CB -0.070 63.088 63.200 -0.070 0.000 0.790 244 S HN 0.494 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.724 118.700 0.039 0.000 1.763 245 N HA 0.000 4.760 4.740 0.034 0.000 0.220 245 N CA 0.000 53.153 53.050 0.172 0.000 0.885 245 N CB 0.000 38.664 38.487 0.295 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667