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 1j14_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RETYNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 0.000 176.128 176.117 0.018 0.000 1.063 16 I CA 0.000 61.307 61.300 0.012 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 17 V N 4.167 124.105 119.914 0.041 0.000 2.439 17 V HA 0.656 4.776 4.120 -0.000 0.000 0.282 17 V C 1.255 177.372 176.094 0.038 0.000 1.039 17 V CA 0.492 62.815 62.300 0.038 0.000 0.913 17 V CB 1.247 33.098 31.823 0.047 0.000 0.983 17 V HN 1.129 nan 8.190 nan 0.000 0.460 18 G N 3.468 112.283 108.800 0.025 0.000 2.179 18 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.257 18 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.257 18 G C 0.516 175.441 174.900 0.041 0.000 1.010 18 G CA 0.324 45.437 45.100 0.021 0.000 0.736 18 G HN 1.302 nan 8.290 nan 0.000 0.513 19 G N -0.762 108.057 108.800 0.032 0.000 2.606 19 G HA2 0.829 4.789 3.960 -0.000 0.000 0.262 19 G HA3 0.829 4.789 3.960 -0.000 0.000 0.262 19 G C -0.294 174.656 174.900 0.083 0.000 1.394 19 G CA -0.416 44.698 45.100 0.025 0.000 1.044 19 G HN 1.233 nan 8.290 nan 0.000 0.553 20 Y N -3.131 117.165 120.300 -0.006 0.000 2.576 20 Y HA 0.682 5.232 4.550 -0.000 0.000 0.346 20 Y C -0.118 175.774 175.900 -0.013 0.000 1.018 20 Y CA -1.417 56.679 58.100 -0.007 0.000 1.050 20 Y CB 0.662 39.120 38.460 -0.003 0.000 1.280 20 Y HN 0.389 nan 8.280 nan 0.000 0.474 21 T N 2.684 117.308 114.554 0.115 0.000 2.799 21 T HA 0.216 4.566 4.350 -0.000 0.000 0.296 21 T C -0.132 174.640 174.700 0.121 0.000 0.947 21 T CA -0.296 61.834 62.100 0.050 0.000 1.141 21 T CB -0.585 68.335 68.868 0.087 0.000 0.891 21 T HN 0.769 nan 8.240 nan 0.000 0.533 22 c N 4.464 123.069 118.600 0.009 0.000 2.676 22 c HA 0.169 4.739 4.570 -0.000 0.000 0.416 22 c C 1.100 175.248 174.090 0.097 0.000 1.299 22 c CA -1.111 55.245 56.329 0.044 0.000 2.048 22 c CB -0.260 42.205 42.510 -0.075 0.000 2.713 22 c HN 0.655 nan 8.230 nan 0.000 0.624 23 Q N 1.461 121.287 119.800 0.043 0.000 2.361 23 Q HA 0.069 4.409 4.340 -0.000 0.000 0.276 23 Q C 0.299 176.158 176.000 -0.235 0.000 1.022 23 Q CA 0.388 56.161 55.803 -0.049 0.000 0.898 23 Q CB 0.272 28.995 28.738 -0.025 0.000 1.246 23 Q HN 0.783 nan 8.270 nan 0.000 0.410 24 E N 2.995 122.923 120.200 -0.455 0.000 2.694 24 E HA -0.195 4.155 4.350 -0.000 0.000 0.250 24 E C -0.242 176.165 176.600 -0.323 0.000 0.963 24 E CA 0.187 56.145 56.400 -0.736 0.000 0.949 24 E CB 0.091 29.482 29.700 -0.515 0.000 0.911 24 E HN 0.457 nan 8.360 nan 0.000 0.500 25 N N 2.371 120.924 118.700 -0.245 0.000 2.714 25 N HA -0.228 4.511 4.740 -0.000 0.000 0.250 25 N C 0.488 175.936 175.510 -0.104 0.000 1.117 25 N CA 1.210 54.195 53.050 -0.108 0.000 0.719 25 N CB -1.696 36.751 38.487 -0.066 0.000 1.081 25 N HN 0.542 nan 8.380 nan 0.000 0.557 26 S N -1.945 113.684 115.700 -0.119 0.000 2.562 26 S HA 0.162 4.632 4.470 -0.000 0.000 0.221 26 S C 0.803 175.330 174.600 -0.121 0.000 0.975 26 S CA 0.289 58.438 58.200 -0.085 0.000 0.918 26 S CB 0.579 63.749 63.200 -0.050 0.000 0.772 26 S HN 0.107 nan 8.310 nan 0.000 0.531 27 V N 3.382 123.163 119.914 -0.223 0.000 2.320 27 V HA 0.329 4.449 4.120 -0.000 0.000 0.257 27 V C -1.792 173.986 176.094 -0.526 0.000 0.996 27 V CA -1.440 60.565 62.300 -0.492 0.000 0.928 27 V CB 0.998 32.524 31.823 -0.495 0.000 1.169 27 V HN 0.218 nan 8.190 nan 0.000 0.475 28 P HA -0.127 nan 4.420 nan 0.000 0.231 28 P C 0.826 178.082 177.300 -0.073 0.000 1.158 28 P CA 1.062 64.082 63.100 -0.133 0.000 0.763 28 P CB 0.044 31.731 31.700 -0.021 0.000 0.805 29 Y N -1.658 118.669 120.300 0.044 0.000 2.457 29 Y HA 0.433 4.983 4.550 -0.000 0.000 0.263 29 Y C 1.080 177.019 175.900 0.066 0.000 1.164 29 Y CA -1.252 56.879 58.100 0.052 0.000 1.274 29 Y CB -1.201 37.283 38.460 0.040 0.000 1.097 29 Y HN -0.157 nan 8.280 nan 0.000 0.523 30 Q N 2.811 122.527 119.800 -0.141 0.000 2.296 30 Q HA 0.453 4.793 4.340 -0.000 0.000 0.262 30 Q C -0.481 175.621 176.000 0.171 0.000 0.981 30 Q CA -0.480 55.332 55.803 0.016 0.000 0.905 30 Q CB 1.268 29.901 28.738 -0.174 0.000 1.186 30 Q HN 0.348 nan 8.270 nan 0.000 0.399 31 V N 0.832 120.882 119.914 0.226 0.000 2.960 31 V HA 0.847 4.967 4.120 -0.000 0.000 0.315 31 V C -0.718 175.542 176.094 0.276 0.000 1.087 31 V CA -0.741 61.692 62.300 0.221 0.000 0.982 31 V CB 2.031 33.928 31.823 0.124 0.000 1.039 31 V HN 0.729 nan 8.190 nan 0.000 0.437 32 S N 2.897 118.674 115.700 0.129 0.000 2.478 32 S HA 0.672 5.142 4.470 -0.000 0.000 0.312 32 S C -0.685 173.822 174.600 -0.156 0.000 1.094 32 S CA -0.742 57.477 58.200 0.032 0.000 1.081 32 S CB 0.591 63.624 63.200 -0.279 0.000 1.007 32 S HN 0.794 nan 8.310 nan 0.000 0.475 33 L N 4.870 125.876 121.223 -0.363 0.000 2.260 33 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 33 L C 0.422 176.891 176.870 -0.668 0.000 1.057 33 L CA -0.577 53.916 54.840 -0.578 0.000 0.811 33 L CB 0.701 42.211 42.059 -0.916 0.000 1.184 33 L HN 0.689 nan 8.230 nan 0.000 0.429 38 G N 1.050 109.669 108.800 -0.302 0.000 2.254 38 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.225 38 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.225 38 G C -0.286 174.606 174.900 -0.013 0.000 1.003 38 G CA 0.647 45.666 45.100 -0.135 0.000 0.622 38 G HN 1.525 nan 8.290 nan 0.000 0.507 39 Y N -1.609 118.693 120.300 0.003 0.000 2.624 39 Y HA 0.739 5.289 4.550 -0.000 0.000 0.334 39 Y C -0.271 175.681 175.900 0.086 0.000 1.155 39 Y CA -1.457 56.657 58.100 0.023 0.000 1.046 39 Y CB 0.433 38.913 38.460 0.032 0.000 1.316 39 Y HN 0.307 nan 8.280 nan 0.000 0.457 40 H N 2.933 122.071 119.070 0.113 0.000 2.848 40 H HA 0.132 4.687 4.556 -0.000 0.000 0.317 40 H C -0.662 174.799 175.328 0.222 0.000 1.046 40 H CA 0.670 56.716 56.048 -0.004 0.000 1.470 40 H CB 0.823 30.514 29.762 -0.119 0.000 1.483 40 H HN 0.896 nan 8.280 nan 0.000 0.548 41 F N 2.232 121.857 119.950 -0.542 0.000 2.834 41 F HA 0.396 4.923 4.527 -0.000 0.000 0.332 41 F C -0.378 175.206 175.800 -0.360 0.000 1.056 41 F CA -0.657 57.179 58.000 -0.273 0.000 1.178 41 F CB 0.221 39.167 39.000 -0.090 0.000 1.037 41 F HN 0.328 nan 8.300 nan 0.000 0.580 42 c N 0.284 118.209 118.600 -1.125 0.000 3.320 42 c HA 0.818 5.387 4.570 -0.000 0.000 0.335 42 c C 0.477 174.306 174.090 -0.435 0.000 1.430 42 c CA -0.409 55.546 56.329 -0.623 0.000 1.271 42 c CB 1.255 43.429 42.510 -0.560 0.000 1.609 42 c HN 0.701 nan 8.230 nan 0.000 0.457 43 G N -0.521 108.220 108.800 -0.098 0.000 2.932 43 G HA2 0.880 4.840 3.960 -0.000 0.000 0.283 43 G HA3 0.880 4.840 3.960 -0.000 0.000 0.283 43 G C -0.554 174.358 174.900 0.021 0.000 1.336 43 G CA 0.056 45.209 45.100 0.088 0.000 1.056 43 G HN 1.486 nan 8.290 nan 0.000 0.522 44 G N -1.673 107.183 108.800 0.092 0.000 2.506 44 G HA2 0.531 4.491 3.960 -0.000 0.000 0.292 44 G HA3 0.531 4.491 3.960 -0.000 0.000 0.292 44 G C -1.374 173.612 174.900 0.143 0.000 1.425 44 G CA -0.292 44.858 45.100 0.082 0.000 0.788 44 G HN 0.955 nan 8.290 nan 0.000 0.490 45 S N -0.563 115.223 115.700 0.144 0.000 2.502 45 S HA 0.546 5.016 4.470 -0.000 0.000 0.304 45 S C -0.717 173.980 174.600 0.163 0.000 1.097 45 S CA -0.516 57.801 58.200 0.195 0.000 1.045 45 S CB 1.755 65.040 63.200 0.142 0.000 1.019 45 S HN 0.786 nan 8.310 nan 0.000 0.481 46 L N 4.697 126.035 121.223 0.192 0.000 2.313 46 L HA 0.445 4.784 4.340 -0.000 0.000 0.282 46 L C 0.522 177.472 176.870 0.134 0.000 1.092 46 L CA 0.165 55.099 54.840 0.158 0.000 0.831 46 L CB 0.088 42.241 42.059 0.156 0.000 1.159 46 L HN 0.813 nan 8.230 nan 0.000 0.442 47 I N 1.198 121.843 120.570 0.125 0.000 4.018 47 I HA 0.455 4.625 4.170 -0.000 0.000 0.337 47 I C -0.267 175.902 176.117 0.087 0.000 1.327 47 I CA -0.276 61.074 61.300 0.083 0.000 1.100 47 I CB -0.224 37.811 38.000 0.059 0.000 1.025 47 I HN 0.721 nan 8.210 nan 0.000 0.396 48 N N -0.549 118.228 118.700 0.128 0.000 3.545 48 N HA 0.004 4.743 4.740 -0.000 0.000 0.227 48 N C -0.091 175.502 175.510 0.139 0.000 1.380 48 N CA -0.105 53.020 53.050 0.125 0.000 0.892 48 N CB 0.304 38.868 38.487 0.128 0.000 1.441 48 N HN -0.014 nan 8.380 nan 0.000 0.497 49 D N -0.850 119.615 120.400 0.108 0.000 2.362 49 D HA -0.240 4.400 4.640 -0.000 0.000 0.215 49 D C 0.569 176.909 176.300 0.068 0.000 0.978 49 D CA 1.507 55.556 54.000 0.081 0.000 0.921 49 D CB 0.109 40.945 40.800 0.059 0.000 0.895 49 D HN 0.739 nan 8.370 nan 0.000 0.494 50 Q N -2.068 117.795 119.800 0.106 0.000 2.073 50 Q HA 0.202 4.542 4.340 -0.000 0.000 0.215 50 Q C -1.175 174.735 176.000 -0.151 0.000 0.776 50 Q CA -0.484 55.300 55.803 -0.032 0.000 1.008 50 Q CB 0.637 29.326 28.738 -0.081 0.000 1.196 50 Q HN 0.161 nan 8.270 nan 0.000 0.458 51 W N -0.021 121.283 121.300 0.005 0.000 2.883 51 W HA 0.624 5.284 4.660 -0.000 0.000 0.335 51 W C -0.932 175.596 176.519 0.015 0.000 1.083 51 W CA -0.650 56.696 57.345 0.001 0.000 1.233 51 W CB 1.703 31.153 29.460 -0.016 0.000 1.412 51 W HN -0.293 nan 8.180 nan 0.000 0.490 52 V N 3.515 123.589 119.914 0.266 0.000 2.735 52 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 52 V C -0.937 175.267 176.094 0.184 0.000 1.061 52 V CA -1.176 61.229 62.300 0.175 0.000 0.913 52 V CB 1.974 33.857 31.823 0.100 0.000 1.005 52 V HN 0.316 nan 8.190 nan 0.000 0.428 53 V N 4.015 124.015 119.914 0.143 0.000 2.483 53 V HA 0.869 4.989 4.120 -0.000 0.000 0.295 53 V C -0.031 176.114 176.094 0.085 0.000 1.035 53 V CA 0.521 62.899 62.300 0.129 0.000 0.896 53 V CB 1.909 33.802 31.823 0.116 0.000 0.986 53 V HN 1.044 nan 8.190 nan 0.000 0.447 54 S N 4.326 120.062 115.700 0.060 0.000 2.998 54 S HA 0.888 5.358 4.470 -0.000 0.000 0.321 54 S C -0.570 174.002 174.600 -0.047 0.000 1.171 54 S CA -0.006 58.196 58.200 0.002 0.000 0.882 54 S CB 1.593 64.777 63.200 -0.027 0.000 1.301 54 S HN 1.473 nan 8.310 nan 0.000 0.629 55 A N 0.551 123.296 122.820 -0.125 0.000 2.301 55 A HA 0.761 5.081 4.320 -0.000 0.000 0.312 55 A C 1.080 178.477 177.584 -0.311 0.000 1.182 55 A CA 0.115 52.025 52.037 -0.212 0.000 0.826 55 A CB 0.612 19.462 19.000 -0.250 0.000 1.134 55 A HN 1.307 nan 8.150 nan 0.000 0.501 56 A N 1.220 123.754 122.820 -0.477 0.000 1.978 56 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 56 A C 1.731 178.929 177.584 -0.644 0.000 1.170 56 A CA 1.833 53.450 52.037 -0.699 0.000 0.636 56 A CB -0.986 17.178 19.000 -1.394 0.000 0.810 56 A HN 1.111 nan 8.150 nan 0.000 0.448 57 H N -2.186 116.483 119.070 -0.669 0.000 2.563 57 H HA 0.021 4.577 4.556 -0.000 0.000 0.272 57 H C 0.855 176.162 175.328 -0.034 0.000 1.005 57 H CA 1.134 57.001 56.048 -0.302 0.000 1.171 57 H CB -0.484 29.059 29.762 -0.366 0.000 1.351 57 H HN 0.392 nan 8.280 nan 0.000 0.602 58 c N 1.007 119.456 118.600 -0.252 0.000 2.855 58 c HA 0.126 4.696 4.570 -0.000 0.000 0.279 58 c C 0.563 174.735 174.090 0.137 0.000 1.270 58 c CA -0.737 55.570 56.329 -0.037 0.000 1.702 58 c CB -2.156 40.275 42.510 -0.133 0.000 1.949 58 c HN 0.559 nan 8.230 nan 0.000 0.618 59 Y N 3.094 123.375 120.300 -0.032 0.000 2.610 59 Y HA 0.280 4.830 4.550 -0.000 0.000 0.332 59 Y C 0.339 176.222 175.900 -0.028 0.000 1.201 59 Y CA 0.989 59.081 58.100 -0.013 0.000 1.465 59 Y CB 0.127 38.567 38.460 -0.034 0.000 1.283 59 Y HN 0.234 nan 8.280 nan 0.000 0.563 60 K N 3.164 123.024 120.400 -0.901 0.000 2.542 60 K HA 0.154 4.474 4.320 -0.000 0.000 0.259 60 K C 0.490 176.556 176.600 -0.890 0.000 0.932 60 K CA -0.075 55.773 56.287 -0.732 0.000 0.820 60 K CB 2.045 34.221 32.500 -0.538 0.000 1.345 60 K HN 0.682 nan 8.250 nan 0.000 0.432 61 S N 1.520 116.883 115.700 -0.561 0.000 2.419 61 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 61 S C 0.527 174.994 174.600 -0.222 0.000 1.019 61 S CA 0.725 58.740 58.200 -0.309 0.000 0.982 61 S CB -0.112 63.027 63.200 -0.101 0.000 0.789 61 S HN 0.523 nan 8.310 nan 0.000 0.490 62 R N 0.165 120.529 120.500 -0.227 0.000 2.502 62 R HA 0.689 5.029 4.340 -0.000 0.000 0.298 62 R C -1.470 174.735 176.300 -0.159 0.000 1.018 62 R CA -0.268 55.736 56.100 -0.160 0.000 0.899 62 R CB 1.657 31.882 30.300 -0.125 0.000 1.181 62 R HN 0.245 nan 8.270 nan 0.000 0.444 63 I N 1.675 122.179 120.570 -0.110 0.000 2.647 63 I HA 0.326 4.496 4.170 -0.000 0.000 0.295 63 I C -0.280 175.799 176.117 -0.064 0.000 1.078 63 I CA -0.824 60.446 61.300 -0.051 0.000 1.048 63 I CB 2.452 40.449 38.000 -0.004 0.000 1.239 63 I HN 0.506 nan 8.210 nan 0.000 0.421 67 R N 4.009 124.490 120.500 -0.031 0.000 2.310 67 R HA 0.801 5.141 4.340 -0.000 0.000 0.324 67 R C -1.339 175.035 176.300 0.123 0.000 0.955 67 R CA -0.636 55.506 56.100 0.070 0.000 0.830 67 R CB 1.788 32.003 30.300 -0.141 0.000 1.154 67 R HN 0.500 nan 8.270 nan 0.000 0.458 68 L N 0.430 121.761 121.223 0.179 0.000 2.332 68 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 68 L C 1.291 178.244 176.870 0.138 0.000 1.016 68 L CA -0.136 54.789 54.840 0.142 0.000 0.809 68 L CB 1.547 43.668 42.059 0.104 0.000 1.280 68 L HN 0.844 nan 8.230 nan 0.000 0.447 69 G N -0.363 108.511 108.800 0.123 0.000 2.179 69 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.257 69 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.257 69 G C 0.134 175.123 174.900 0.150 0.000 1.010 69 G CA -0.211 44.951 45.100 0.103 0.000 0.736 69 G HN 0.479 nan 8.290 nan 0.000 0.513 70 E N -1.171 119.166 120.200 0.228 0.000 2.313 70 E HA 0.555 4.905 4.350 -0.000 0.000 0.272 70 E C 0.745 177.634 176.600 0.482 0.000 1.038 70 E CA -0.356 56.218 56.400 0.289 0.000 0.863 70 E CB 1.685 31.474 29.700 0.149 0.000 1.060 70 E HN 0.477 nan 8.360 nan 0.000 0.402 71 H N 1.921 121.176 119.070 0.309 0.000 2.356 71 H HA 0.144 4.700 4.556 -0.000 0.000 0.149 71 H C -0.242 175.308 175.328 0.370 0.000 1.057 71 H CA 0.168 56.395 56.048 0.298 0.000 1.093 71 H CB 0.173 30.017 29.762 0.137 0.000 0.960 71 H HN 0.456 nan 8.280 nan 0.000 0.316 72 N N 0.728 119.488 118.700 0.100 0.000 2.406 72 N HA 0.112 4.851 4.740 -0.000 0.000 0.251 72 N C 0.606 176.098 175.510 -0.030 0.000 1.069 72 N CA -0.088 52.960 53.050 -0.004 0.000 0.947 72 N CB 0.421 38.910 38.487 0.003 0.000 1.111 72 N HN 0.301 nan 8.380 nan 0.000 0.497 73 I N 3.477 123.942 120.570 -0.174 0.000 2.614 73 I HA -0.117 4.053 4.170 -0.000 0.000 0.258 73 I C 0.930 176.917 176.117 -0.217 0.000 1.189 73 I CA 1.000 62.048 61.300 -0.420 0.000 1.462 73 I CB -0.095 37.366 38.000 -0.899 0.000 1.092 73 I HN 0.664 nan 8.210 nan 0.000 0.442 74 N N -0.679 117.952 118.700 -0.115 0.000 2.203 74 N HA 0.186 4.926 4.740 -0.000 0.000 0.207 74 N C -0.635 174.865 175.510 -0.016 0.000 1.130 74 N CA 0.204 53.218 53.050 -0.059 0.000 0.861 74 N CB 1.375 39.836 38.487 -0.043 0.000 1.005 74 N HN 0.038 nan 8.380 nan 0.000 0.507 75 V N 1.581 121.495 119.914 -0.001 0.000 2.709 75 V HA 0.370 4.490 4.120 -0.000 0.000 0.308 75 V C -0.096 176.026 176.094 0.047 0.000 1.062 75 V CA -0.806 61.509 62.300 0.024 0.000 0.901 75 V CB 2.878 34.716 31.823 0.025 0.000 1.003 75 V HN -0.015 nan 8.190 nan 0.000 0.425 76 L N 3.904 125.156 121.223 0.049 0.000 2.361 76 L HA 0.366 4.706 4.340 -0.000 0.000 0.278 76 L C 0.906 177.795 176.870 0.032 0.000 1.113 76 L CA 0.283 55.151 54.840 0.046 0.000 0.849 76 L CB 0.713 42.791 42.059 0.032 0.000 1.155 76 L HN 0.775 nan 8.230 nan 0.000 0.452 77 E N 1.728 121.948 120.200 0.033 0.000 2.490 77 E HA 0.187 4.537 4.350 -0.000 0.000 0.209 77 E C 1.273 177.880 176.600 0.011 0.000 0.971 77 E CA 0.501 56.922 56.400 0.034 0.000 0.988 77 E CB 0.905 30.645 29.700 0.068 0.000 1.029 77 E HN 0.982 nan 8.360 nan 0.000 0.496 78 G N 1.373 110.165 108.800 -0.014 0.000 2.201 78 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.212 78 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.212 78 G C 0.677 175.552 174.900 -0.042 0.000 0.994 78 G CA 0.061 45.141 45.100 -0.034 0.000 0.644 78 G HN 0.157 nan 8.290 nan 0.000 0.508 79 N N 0.762 119.446 118.700 -0.027 0.000 2.205 79 N HA 0.173 4.913 4.740 -0.000 0.000 0.201 79 N C 0.150 175.637 175.510 -0.038 0.000 1.128 79 N CA 0.248 53.284 53.050 -0.023 0.000 0.867 79 N CB 0.657 39.149 38.487 0.008 0.000 0.996 79 N HN 0.548 nan 8.380 nan 0.000 0.503 80 E N 1.095 121.242 120.200 -0.089 0.000 2.390 80 E HA 0.192 4.542 4.350 -0.000 0.000 0.261 80 E C -0.172 176.270 176.600 -0.263 0.000 1.076 80 E CA 0.351 56.664 56.400 -0.146 0.000 0.905 80 E CB 0.815 30.357 29.700 -0.264 0.000 0.984 80 E HN 0.035 nan 8.360 nan 0.000 0.427 81 Q N 1.806 121.516 119.800 -0.149 0.000 2.350 81 Q HA 0.295 4.635 4.340 -0.000 0.000 0.255 81 Q C -1.332 174.738 176.000 0.116 0.000 0.951 81 Q CA -0.524 55.215 55.803 -0.107 0.000 0.751 81 Q CB 0.959 29.685 28.738 -0.019 0.000 1.296 81 Q HN 0.372 nan 8.270 nan 0.000 0.453 82 F N 2.035 121.969 119.950 -0.027 0.000 2.391 82 F HA 0.467 4.994 4.527 0.000 0.000 0.359 82 F C 0.153 175.930 175.800 -0.037 0.000 1.122 82 F CA -1.181 56.797 58.000 -0.036 0.000 1.120 82 F CB 1.002 39.978 39.000 -0.040 0.000 1.142 82 F HN 0.105 nan 8.300 nan 0.000 0.483 83 V N 3.485 123.485 119.914 0.143 0.000 2.709 83 V HA 0.370 4.490 4.120 -0.000 0.000 0.308 83 V C -0.310 175.787 176.094 0.005 0.000 1.062 83 V CA -1.329 61.001 62.300 0.050 0.000 0.901 83 V CB 2.149 33.983 31.823 0.018 0.000 1.003 83 V HN 0.620 nan 8.190 nan 0.000 0.425 84 N N 1.676 120.366 118.700 -0.016 0.000 2.530 84 N HA 0.606 5.345 4.740 -0.000 0.000 0.277 84 N C -0.017 175.453 175.510 -0.066 0.000 1.168 84 N CA -0.308 52.717 53.050 -0.043 0.000 0.979 84 N CB 1.140 39.603 38.487 -0.041 0.000 1.141 84 N HN 0.945 nan 8.380 nan 0.000 0.459 85 A N 0.783 123.557 122.820 -0.076 0.000 2.409 85 A HA 0.502 4.822 4.320 -0.000 0.000 0.262 85 A C 0.765 178.289 177.584 -0.100 0.000 1.113 85 A CA -0.256 51.722 52.037 -0.097 0.000 0.790 85 A CB 0.332 19.282 19.000 -0.083 0.000 1.046 85 A HN 0.840 nan 8.150 nan 0.000 0.496 86 A N 2.790 125.531 122.820 -0.133 0.000 1.920 86 A HA 0.290 4.610 4.320 -0.000 0.000 0.209 86 A C 0.917 178.441 177.584 -0.100 0.000 1.229 86 A CA 0.794 52.761 52.037 -0.117 0.000 0.671 86 A CB 0.106 19.019 19.000 -0.145 0.000 0.886 86 A HN 0.681 nan 8.150 nan 0.000 0.461 87 K N 0.331 120.646 120.400 -0.142 0.000 2.450 87 K HA 0.619 4.939 4.320 -0.000 0.000 0.257 87 K C -1.708 174.879 176.600 -0.021 0.000 0.953 87 K CA -0.085 56.158 56.287 -0.073 0.000 0.844 87 K CB 1.888 34.331 32.500 -0.094 0.000 1.103 87 K HN 0.271 nan 8.250 nan 0.000 0.429 88 I N 5.270 125.884 120.570 0.073 0.000 2.354 88 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 88 I C -0.474 175.788 176.117 0.243 0.000 1.007 88 I CA -0.537 60.856 61.300 0.155 0.000 1.167 88 I CB 0.835 38.924 38.000 0.147 0.000 1.320 88 I HN 0.399 nan 8.210 nan 0.000 0.458 89 I N 6.834 127.547 120.570 0.239 0.000 2.390 89 I HA 0.330 4.500 4.170 -0.000 0.000 0.283 89 I C -0.023 176.263 176.117 0.280 0.000 1.016 89 I CA -0.671 60.775 61.300 0.243 0.000 1.151 89 I CB 0.915 39.062 38.000 0.245 0.000 1.293 89 I HN 0.476 nan 8.210 nan 0.000 0.458 90 K N 3.904 124.410 120.400 0.177 0.000 2.154 90 K HA 0.247 4.567 4.320 -0.000 0.000 0.264 90 K C 0.199 176.903 176.600 0.172 0.000 1.008 90 K CA -0.732 55.618 56.287 0.106 0.000 0.937 90 K CB 0.707 33.170 32.500 -0.061 0.000 1.002 90 K HN 0.470 nan 8.250 nan 0.000 0.469 91 H N 4.564 123.598 119.070 -0.059 0.000 3.004 91 H HA -0.007 4.549 4.556 -0.000 0.000 0.316 91 H C -1.586 173.705 175.328 -0.063 0.000 1.014 91 H CA -1.245 54.621 56.048 -0.302 0.000 1.454 91 H CB 1.028 30.406 29.762 -0.640 0.000 1.472 91 H HN 0.432 nan 8.280 nan 0.000 0.571 92 P HA -0.166 nan 4.420 nan 0.000 0.218 92 P C -0.019 177.300 177.300 0.032 0.000 1.146 92 P CA 1.421 64.467 63.100 -0.091 0.000 0.820 92 P CB 0.296 31.928 31.700 -0.113 0.000 0.778 93 N N -1.387 117.427 118.700 0.191 0.000 2.321 93 N HA 0.116 4.855 4.740 -0.000 0.000 0.242 93 N C -0.236 175.401 175.510 0.213 0.000 1.141 93 N CA -0.535 52.648 53.050 0.220 0.000 0.864 93 N CB -0.389 38.234 38.487 0.228 0.000 1.100 93 N HN 0.044 nan 8.380 nan 0.000 0.510 94 F N 1.952 121.947 119.950 0.075 0.000 2.543 94 F HA 0.134 4.661 4.527 -0.000 0.000 0.375 94 F C 0.168 175.958 175.800 -0.017 0.000 1.075 94 F CA -0.811 57.181 58.000 -0.012 0.000 1.225 94 F CB 0.471 39.446 39.000 -0.043 0.000 1.099 94 F HN 0.002 nan 8.300 nan 0.000 0.561 95 D N 6.659 126.621 120.400 -0.729 0.000 2.441 95 D HA 0.151 4.791 4.640 -0.000 0.000 0.231 95 D C 1.088 176.798 176.300 -0.983 0.000 1.073 95 D CA -0.517 53.098 54.000 -0.641 0.000 0.850 95 D CB 0.814 41.438 40.800 -0.292 0.000 1.062 95 D HN 0.786 nan 8.370 nan 0.000 0.524 96 R N 2.527 122.455 120.500 -0.952 0.000 2.293 96 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 96 R C 0.710 176.959 176.300 -0.084 0.000 1.091 96 R CA 1.085 56.871 56.100 -0.523 0.000 1.004 96 R CB 0.047 30.253 30.300 -0.157 0.000 0.865 96 R HN 0.361 nan 8.270 nan 0.000 0.469 97 E N 0.603 120.698 120.200 -0.174 0.000 2.216 97 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 97 E C 1.294 177.753 176.600 -0.234 0.000 0.973 97 E CA 1.457 57.760 56.400 -0.161 0.000 0.851 97 E CB 0.478 30.090 29.700 -0.147 0.000 0.804 97 E HN 0.596 nan 8.360 nan 0.000 0.477 98 T N -3.022 111.408 114.554 -0.206 0.000 2.990 98 T HA -0.009 4.341 4.350 -0.000 0.000 0.250 98 T C 0.272 174.858 174.700 -0.190 0.000 1.041 98 T CA -0.281 61.668 62.100 -0.252 0.000 1.010 98 T CB 0.068 68.842 68.868 -0.158 0.000 1.003 98 T HN 0.068 nan 8.240 nan 0.000 0.499 99 Y N 0.873 120.983 120.300 -0.316 0.000 4.490 99 Y HA -0.158 4.392 4.550 -0.000 0.000 0.233 99 Y C 0.405 176.363 175.900 0.097 0.000 1.101 99 Y CA -0.366 57.693 58.100 -0.067 0.000 2.010 99 Y CB -2.730 35.617 38.460 -0.188 0.000 1.622 99 Y HN 0.446 nan 8.280 nan 0.000 0.675 100 N N 1.569 120.332 118.700 0.105 0.000 2.530 100 N HA 0.236 4.976 4.740 -0.000 0.000 0.273 100 N C 0.362 175.952 175.510 0.134 0.000 1.173 100 N CA 0.865 53.980 53.050 0.110 0.000 0.967 100 N CB 0.075 38.578 38.487 0.027 0.000 1.109 100 N HN 0.304 nan 8.380 nan 0.000 0.453 101 N N 0.261 119.022 118.700 0.101 0.000 2.754 101 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 101 N C -1.463 174.023 175.510 -0.040 0.000 1.093 101 N CA 0.477 53.470 53.050 -0.096 0.000 0.699 101 N CB -0.941 37.406 38.487 -0.232 0.000 1.016 101 N HN 0.596 nan 8.380 nan 0.000 0.552 102 D N 1.259 121.693 120.400 0.057 0.000 2.545 102 D HA 0.324 4.964 4.640 -0.000 0.000 0.227 102 D C -0.415 175.730 176.300 -0.258 0.000 1.150 102 D CA 0.315 54.271 54.000 -0.074 0.000 1.046 102 D CB -0.039 40.817 40.800 0.093 0.000 1.098 102 D HN 0.449 nan 8.370 nan 0.000 0.502 103 I N 1.947 122.296 120.570 -0.369 0.000 2.722 103 I HA 0.439 4.609 4.170 -0.000 0.000 0.295 103 I C -1.640 174.388 176.117 -0.149 0.000 1.161 103 I CA -0.907 60.212 61.300 -0.301 0.000 1.032 103 I CB 1.808 39.489 38.000 -0.532 0.000 1.244 103 I HN 0.128 nan 8.210 nan 0.000 0.421 104 M N 7.377 126.989 119.600 0.020 0.000 2.531 104 M HA 0.568 5.048 4.480 -0.000 0.000 0.286 104 M C -2.319 174.130 176.300 0.248 0.000 1.232 104 M CA -0.608 54.787 55.300 0.158 0.000 0.877 104 M CB 2.375 35.001 32.600 0.043 0.000 1.726 104 M HN 0.532 nan 8.290 nan 0.000 0.463 105 L N 4.225 125.636 121.223 0.313 0.000 2.362 105 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 105 L C -1.328 175.724 176.870 0.303 0.000 1.002 105 L CA -0.754 54.271 54.840 0.308 0.000 0.818 105 L CB 2.330 44.540 42.059 0.251 0.000 1.298 105 L HN 0.689 nan 8.230 nan 0.000 0.420 106 I N 3.163 123.894 120.570 0.267 0.000 2.447 106 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 106 I C -0.403 175.615 176.117 -0.165 0.000 1.023 106 I CA -0.570 60.770 61.300 0.067 0.000 1.083 106 I CB 1.987 40.002 38.000 0.025 0.000 1.245 106 I HN 0.460 nan 8.210 nan 0.000 0.434 107 K N 7.474 127.537 120.400 -0.562 0.000 2.234 107 K HA 0.543 4.863 4.320 -0.000 0.000 0.277 107 K C -0.832 175.443 176.600 -0.542 0.000 1.038 107 K CA -0.537 55.076 56.287 -1.124 0.000 0.888 107 K CB 0.903 32.475 32.500 -1.547 0.000 1.091 107 K HN 0.570 nan 8.250 nan 0.000 0.467 108 L N 3.267 124.233 121.223 -0.427 0.000 2.417 108 L HA 0.053 4.393 4.340 -0.000 0.000 0.268 108 L C 1.724 178.468 176.870 -0.210 0.000 1.158 108 L CA -0.303 54.399 54.840 -0.230 0.000 0.819 108 L CB 1.295 43.269 42.059 -0.143 0.000 1.112 108 L HN 0.861 nan 8.230 nan 0.000 0.458 109 S N -0.149 115.469 115.700 -0.137 0.000 2.469 109 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 109 S C 0.548 175.095 174.600 -0.087 0.000 0.998 109 S CA 0.484 58.620 58.200 -0.106 0.000 0.957 109 S CB -0.351 62.806 63.200 -0.072 0.000 0.764 109 S HN 0.764 nan 8.310 nan 0.000 0.514 110 S N -0.029 115.622 115.700 -0.082 0.000 2.543 110 S HA 0.568 5.038 4.470 -0.000 0.000 0.274 110 S C -3.500 171.071 174.600 -0.049 0.000 1.149 110 S CA -1.556 56.609 58.200 -0.057 0.000 0.866 110 S CB 1.320 64.498 63.200 -0.036 0.000 1.111 110 S HN 0.112 nan 8.310 nan 0.000 0.457 111 P HA 0.292 nan 4.420 nan 0.000 0.271 111 P C 0.223 177.521 177.300 -0.004 0.000 1.216 111 P CA -0.280 62.812 63.100 -0.013 0.000 0.776 111 P CB 0.647 32.349 31.700 0.003 0.000 0.881 112 V N 0.447 120.365 119.914 0.007 0.000 2.997 112 V HA 0.396 4.516 4.120 -0.000 0.000 0.311 112 V C 0.355 176.458 176.094 0.015 0.000 1.066 112 V CA -0.895 61.413 62.300 0.012 0.000 1.039 112 V CB 0.503 32.341 31.823 0.024 0.000 1.081 112 V HN 0.304 nan 8.190 nan 0.000 0.467 113 K N 2.940 123.345 120.400 0.009 0.000 2.310 113 K HA 0.456 4.775 4.320 -0.000 0.000 0.290 113 K C -0.756 175.854 176.600 0.017 0.000 1.077 113 K CA -0.147 56.145 56.287 0.009 0.000 0.922 113 K CB 0.735 33.235 32.500 -0.001 0.000 1.057 113 K HN 0.563 nan 8.250 nan 0.000 0.479 114 L N 4.874 126.111 121.223 0.023 0.000 2.349 114 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 114 L C 0.691 177.575 176.870 0.024 0.000 1.115 114 L CA 0.016 54.874 54.840 0.031 0.000 0.820 114 L CB 0.186 42.267 42.059 0.037 0.000 1.135 114 L HN 0.882 nan 8.230 nan 0.000 0.445 115 N N 1.817 120.533 118.700 0.026 0.000 3.449 115 N HA 0.242 4.982 4.740 -0.000 0.000 0.312 115 N C 0.391 175.913 175.510 0.021 0.000 1.557 115 N CA -0.235 52.826 53.050 0.019 0.000 0.864 115 N CB 1.094 39.587 38.487 0.010 0.000 1.799 115 N HN 0.363 nan 8.380 nan 0.000 0.554 116 A N 0.698 123.526 122.820 0.013 0.000 1.884 116 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 116 A C 1.968 179.556 177.584 0.008 0.000 1.197 116 A CA 2.137 54.180 52.037 0.010 0.000 0.637 116 A CB -0.861 18.140 19.000 0.002 0.000 0.827 116 A HN 0.696 nan 8.150 nan 0.000 0.450 117 R N -0.748 119.756 120.500 0.006 0.000 2.299 117 R HA 0.154 4.494 4.340 -0.000 0.000 0.197 117 R C -0.470 175.842 176.300 0.020 0.000 0.971 117 R CA 0.537 56.640 56.100 0.005 0.000 1.030 117 R CB -0.707 29.597 30.300 0.006 0.000 0.932 117 R HN 0.291 nan 8.270 nan 0.000 0.477 118 V N 1.385 121.317 119.914 0.029 0.000 2.385 118 V HA 0.620 4.740 4.120 -0.000 0.000 0.277 118 V C -0.394 175.736 176.094 0.059 0.000 1.012 118 V CA -0.778 61.550 62.300 0.047 0.000 0.832 118 V CB 1.113 32.962 31.823 0.043 0.000 1.028 118 V HN 0.383 nan 8.190 nan 0.000 0.436 119 A N 2.617 125.487 122.820 0.083 0.000 2.469 119 A HA 0.899 5.219 4.320 -0.000 0.000 0.299 119 A C -0.234 177.442 177.584 0.154 0.000 1.098 119 A CA -0.589 51.510 52.037 0.103 0.000 0.737 119 A CB 2.073 21.133 19.000 0.100 0.000 1.312 119 A HN 0.501 nan 8.150 nan 0.000 0.414 120 T N -0.318 114.311 114.554 0.126 0.000 2.899 120 T HA 0.500 4.849 4.350 -0.000 0.000 0.284 120 T C -0.546 174.211 174.700 0.095 0.000 1.004 120 T CA -0.073 62.099 62.100 0.119 0.000 1.043 120 T CB 0.724 69.638 68.868 0.077 0.000 1.013 120 T HN 1.346 nan 8.240 nan 0.000 0.518 121 V N 2.762 122.683 119.914 0.013 0.000 2.715 121 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 121 V C 0.047 176.076 176.094 -0.109 0.000 1.054 121 V CA -0.696 61.505 62.300 -0.166 0.000 0.928 121 V CB 1.388 32.865 31.823 -0.577 0.000 1.007 121 V HN 1.175 nan 8.190 nan 0.000 0.437 122 A N 6.205 128.959 122.820 -0.110 0.000 2.371 122 A HA 0.637 4.957 4.320 -0.000 0.000 0.257 122 A C -0.222 177.324 177.584 -0.064 0.000 1.089 122 A CA -0.419 51.579 52.037 -0.065 0.000 0.794 122 A CB 0.196 19.166 19.000 -0.049 0.000 1.029 122 A HN 0.900 nan 8.150 nan 0.000 0.488 123 L N 3.014 124.216 121.223 -0.034 0.000 2.418 123 L HA 0.312 4.652 4.340 -0.000 0.000 0.265 123 L C -1.694 175.168 176.870 -0.014 0.000 1.143 123 L CA -1.731 53.099 54.840 -0.017 0.000 0.809 123 L CB 0.945 43.002 42.059 -0.002 0.000 1.124 123 L HN 0.548 nan 8.230 nan 0.000 0.456 124 P HA 0.078 nan 4.420 nan 0.000 0.271 124 P C -0.707 176.593 177.300 0.001 0.000 1.220 124 P CA -0.146 62.952 63.100 -0.003 0.000 0.768 124 P CB 1.089 32.794 31.700 0.008 0.000 0.848 128 c N 2.516 121.114 118.600 -0.004 0.000 2.499 128 c HA 0.786 5.356 4.570 -0.000 0.000 0.386 128 c C 1.429 175.513 174.090 -0.009 0.000 1.293 128 c CA 0.114 56.441 56.329 -0.004 0.000 1.884 128 c CB -0.676 41.832 42.510 -0.003 0.000 2.509 128 c HN 1.059 nan 8.230 nan 0.000 0.566 129 A N 7.037 129.849 122.820 -0.014 0.000 2.462 129 A HA 0.522 4.842 4.320 -0.000 0.000 0.243 129 A C -1.279 176.293 177.584 -0.020 0.000 1.076 129 A CA -0.544 51.481 52.037 -0.020 0.000 0.773 129 A CB -0.194 18.788 19.000 -0.031 0.000 1.010 129 A HN 0.793 nan 8.150 nan 0.000 0.493 133 G N 0.369 109.143 108.800 -0.043 0.000 2.232 133 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.226 133 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.226 133 G C 0.490 175.366 174.900 -0.039 0.000 0.996 133 G CA 0.495 45.573 45.100 -0.037 0.000 0.626 133 G HN 1.713 nan 8.290 nan 0.000 0.509 134 T N 1.594 116.122 114.554 -0.044 0.000 2.888 134 T HA 0.440 4.790 4.350 -0.000 0.000 0.301 134 T C 0.267 174.934 174.700 -0.054 0.000 1.001 134 T CA 0.515 62.590 62.100 -0.041 0.000 1.147 134 T CB 1.576 70.419 68.868 -0.042 0.000 0.931 134 T HN 0.408 nan 8.240 nan 0.000 0.541 135 Q N 1.755 121.533 119.800 -0.036 0.000 2.279 135 Q HA 0.421 4.761 4.340 -0.000 0.000 0.256 135 Q C -0.999 174.982 176.000 -0.032 0.000 0.937 135 Q CA -0.176 55.609 55.803 -0.031 0.000 0.933 135 Q CB 0.327 29.065 28.738 0.000 0.000 1.189 135 Q HN 0.818 nan 8.270 nan 0.000 0.417 136 c N 2.587 121.158 118.600 -0.049 0.000 2.771 136 c HA 0.707 5.277 4.570 -0.000 0.000 0.333 136 c C -1.055 173.024 174.090 -0.017 0.000 1.267 136 c CA -1.041 55.258 56.329 -0.048 0.000 1.721 136 c CB 1.162 43.609 42.510 -0.105 0.000 2.222 136 c HN 0.824 nan 8.230 nan 0.000 0.485 137 L N 2.045 123.268 121.223 -0.001 0.000 2.313 137 L HA 0.731 5.071 4.340 -0.000 0.000 0.283 137 L C -0.828 176.045 176.870 0.006 0.000 1.013 137 L CA -0.086 54.771 54.840 0.028 0.000 0.816 137 L CB 0.484 42.586 42.059 0.072 0.000 1.236 137 L HN 0.583 nan 8.230 nan 0.000 0.419 138 I N 4.033 124.595 120.570 -0.014 0.000 2.474 138 I HA 0.662 4.832 4.170 -0.000 0.000 0.294 138 I C -0.306 175.779 176.117 -0.054 0.000 1.005 138 I CA -0.402 60.891 61.300 -0.012 0.000 1.113 138 I CB 2.017 40.020 38.000 0.004 0.000 1.289 138 I HN 0.736 nan 8.210 nan 0.000 0.436 139 S N 3.066 118.731 115.700 -0.058 0.000 2.588 139 S HA 1.006 5.476 4.470 -0.000 0.000 0.275 139 S C -0.539 173.952 174.600 -0.182 0.000 1.130 139 S CA -0.778 57.317 58.200 -0.175 0.000 0.855 139 S CB 2.475 65.536 63.200 -0.233 0.000 1.116 139 S HN 1.158 nan 8.310 nan 0.000 0.472 140 G N -0.302 108.297 108.800 -0.334 0.000 2.325 140 G HA2 0.391 4.351 3.960 -0.000 0.000 0.297 140 G HA3 0.391 4.351 3.960 -0.000 0.000 0.297 140 G C -1.463 173.226 174.900 -0.350 0.000 1.448 140 G CA -0.836 44.096 45.100 -0.280 0.000 0.838 140 G HN 0.648 nan 8.290 nan 0.000 0.579 141 W N 1.318 122.550 121.300 -0.113 0.000 3.015 141 W HA 0.414 5.074 4.660 -0.000 0.000 0.429 141 W C 0.974 177.440 176.519 -0.089 0.000 0.976 141 W CA -0.164 57.041 57.345 -0.232 0.000 2.086 141 W CB 0.949 30.044 29.460 -0.609 0.000 1.125 141 W HN 0.807 nan 8.180 nan 0.000 0.721 142 G N 1.083 109.997 108.800 0.189 0.000 2.588 142 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.281 142 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.281 142 G C 0.007 174.981 174.900 0.123 0.000 1.236 142 G CA -0.481 44.737 45.100 0.196 0.000 0.969 142 G HN -0.034 nan 8.290 nan 0.000 0.504 143 N N -0.691 118.078 118.700 0.116 0.000 2.292 143 N HA -0.036 4.704 4.740 -0.000 0.000 0.258 143 N C 1.521 177.066 175.510 0.058 0.000 1.261 143 N CA 0.865 53.963 53.050 0.080 0.000 0.845 143 N CB 0.893 39.425 38.487 0.074 0.000 1.064 143 N HN 0.486 nan 8.380 nan 0.000 0.471 144 T N 0.577 115.157 114.554 0.044 0.000 3.069 144 T HA 0.256 4.605 4.350 -0.000 0.000 0.252 144 T C 0.799 175.515 174.700 0.028 0.000 1.053 144 T CA -0.092 62.027 62.100 0.030 0.000 0.964 144 T CB -0.112 68.768 68.868 0.021 0.000 1.005 144 T HN 0.266 nan 8.240 nan 0.000 0.532 145 L N 0.990 122.230 121.223 0.029 0.000 2.334 145 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 145 L C 1.521 178.404 176.870 0.022 0.000 1.020 145 L CA -0.778 54.075 54.840 0.023 0.000 0.812 145 L CB 1.765 43.836 42.059 0.019 0.000 1.264 145 L HN 0.039 nan 8.230 nan 0.000 0.439 146 S N -0.086 115.625 115.700 0.019 0.000 2.496 146 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 146 S C 0.519 175.123 174.600 0.006 0.000 0.996 146 S CA 0.354 58.564 58.200 0.016 0.000 0.927 146 S CB 0.120 63.331 63.200 0.019 0.000 0.774 146 S HN 0.598 nan 8.310 nan 0.000 0.524 147 S N -0.631 115.073 115.700 0.006 0.000 2.614 147 S HA 0.602 5.071 4.470 -0.000 0.000 0.275 147 S C -0.197 174.406 174.600 0.005 0.000 1.161 147 S CA 0.212 58.413 58.200 0.001 0.000 0.969 147 S CB 0.745 63.946 63.200 0.003 0.000 1.059 147 S HN 1.067 nan 8.310 nan 0.000 0.482 148 G N 2.045 110.847 108.800 0.003 0.000 2.627 148 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.214 148 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.214 148 G C -1.385 173.522 174.900 0.013 0.000 1.331 148 G CA -0.321 44.783 45.100 0.007 0.000 0.891 148 G HN 1.592 nan 8.290 nan 0.000 0.539 149 V N 0.540 120.463 119.914 0.015 0.000 2.686 149 V HA 0.745 4.865 4.120 -0.000 0.000 0.306 149 V C -0.259 175.849 176.094 0.024 0.000 1.065 149 V CA -0.292 62.022 62.300 0.023 0.000 0.894 149 V CB 2.080 33.917 31.823 0.024 0.000 1.004 149 V HN 1.225 nan 8.190 nan 0.000 0.424 150 N N 2.476 121.195 118.700 0.032 0.000 2.571 150 N HA 0.311 5.051 4.740 -0.000 0.000 0.286 150 N C -1.049 174.487 175.510 0.043 0.000 1.138 150 N CA -0.401 52.667 53.050 0.031 0.000 0.859 150 N CB 1.719 40.221 38.487 0.024 0.000 1.414 150 N HN 0.726 nan 8.380 nan 0.000 0.529 151 E N 3.793 124.022 120.200 0.048 0.000 2.167 151 E HA 0.294 4.644 4.350 -0.000 0.000 0.284 151 E C -2.035 174.597 176.600 0.053 0.000 1.016 151 E CA -1.653 54.787 56.400 0.067 0.000 0.817 151 E CB 1.147 30.894 29.700 0.078 0.000 1.080 151 E HN 0.500 nan 8.360 nan 0.000 0.397 152 P HA 0.117 nan 4.420 nan 0.000 0.276 152 P C -0.375 176.973 177.300 0.079 0.000 1.244 152 P CA -0.307 62.826 63.100 0.055 0.000 0.801 152 P CB 1.391 33.117 31.700 0.042 0.000 1.006 153 D N -0.023 120.408 120.400 0.050 0.000 2.201 153 D HA 0.087 4.727 4.640 -0.000 0.000 0.209 153 D C 0.763 177.121 176.300 0.095 0.000 0.961 153 D CA 0.919 54.940 54.000 0.034 0.000 0.861 153 D CB 0.112 40.910 40.800 -0.004 0.000 0.997 153 D HN 0.297 nan 8.370 nan 0.000 0.486 154 L N 1.559 122.793 121.223 0.019 0.000 2.334 154 L HA 0.246 4.586 4.340 -0.000 0.000 0.277 154 L C 0.028 176.811 176.870 -0.145 0.000 1.075 154 L CA -1.097 53.663 54.840 -0.134 0.000 0.804 154 L CB 1.260 43.158 42.059 -0.268 0.000 1.174 154 L HN -0.085 nan 8.230 nan 0.000 0.438 155 L N 3.376 124.410 121.223 -0.316 0.000 2.559 155 L HA 0.009 4.349 4.340 -0.000 0.000 0.274 155 L C 0.059 176.667 176.870 -0.437 0.000 1.205 155 L CA 0.738 55.119 54.840 -0.766 0.000 0.907 155 L CB -0.025 41.633 42.059 -0.667 0.000 1.153 155 L HN 0.505 nan 8.230 nan 0.000 0.490 156 Q N 4.214 123.740 119.800 -0.458 0.000 2.214 156 Q HA 0.420 4.760 4.340 -0.000 0.000 0.251 156 Q C -0.788 174.976 176.000 -0.394 0.000 0.936 156 Q CA -0.307 55.299 55.803 -0.327 0.000 0.894 156 Q CB 1.835 30.441 28.738 -0.221 0.000 1.252 156 Q HN 0.747 nan 8.270 nan 0.000 0.448 157 c N 1.554 119.832 118.600 -0.537 0.000 2.779 157 c HA 0.802 5.372 4.570 -0.000 0.000 0.314 157 c C -0.937 172.760 174.090 -0.655 0.000 1.231 157 c CA -0.592 55.339 56.329 -0.664 0.000 1.652 157 c CB 1.747 43.662 42.510 -0.991 0.000 2.198 157 c HN 0.774 nan 8.230 nan 0.000 0.483 158 L N 2.594 123.634 121.223 -0.304 0.000 2.526 158 L HA 0.527 4.867 4.340 -0.000 0.000 0.263 158 L C -1.647 175.288 176.870 0.109 0.000 0.943 158 L CA 0.148 54.972 54.840 -0.026 0.000 0.859 158 L CB 1.816 43.896 42.059 0.034 0.000 1.313 158 L HN 0.600 nan 8.230 nan 0.000 0.406 159 D N 4.826 125.377 120.400 0.251 0.000 2.329 159 D HA 0.710 5.349 4.640 -0.000 0.000 0.232 159 D C -0.668 175.770 176.300 0.230 0.000 1.088 159 D CA 0.115 54.241 54.000 0.210 0.000 0.835 159 D CB 1.985 42.922 40.800 0.229 0.000 1.078 159 D HN 0.732 nan 8.370 nan 0.000 0.495 160 A N 3.749 126.609 122.820 0.067 0.000 2.515 160 A HA 0.714 5.034 4.320 -0.000 0.000 0.298 160 A C -2.831 174.619 177.584 -0.223 0.000 1.059 160 A CA -1.363 50.592 52.037 -0.136 0.000 0.698 160 A CB 2.493 21.383 19.000 -0.183 0.000 1.289 160 A HN 0.244 nan 8.150 nan 0.000 0.404 161 P HA 0.406 nan 4.420 nan 0.000 0.282 161 P C -0.681 176.482 177.300 -0.229 0.000 1.259 161 P CA -0.480 62.484 63.100 -0.227 0.000 0.826 161 P CB 1.286 32.868 31.700 -0.197 0.000 1.064 162 L N 2.519 123.649 121.223 -0.155 0.000 2.360 162 L HA 0.222 4.562 4.340 -0.000 0.000 0.276 162 L C 0.119 176.928 176.870 -0.101 0.000 1.121 162 L CA -0.396 54.366 54.840 -0.130 0.000 0.845 162 L CB -0.088 41.913 42.059 -0.096 0.000 1.143 162 L HN 0.238 nan 8.230 nan 0.000 0.452 163 L N 6.274 127.445 121.223 -0.086 0.000 2.399 163 L HA 0.458 4.798 4.340 -0.000 0.000 0.265 163 L C -2.020 174.834 176.870 -0.027 0.000 1.089 163 L CA -2.033 52.772 54.840 -0.057 0.000 0.802 163 L CB 0.732 42.764 42.059 -0.045 0.000 1.180 163 L HN 0.465 nan 8.230 nan 0.000 0.454 164 P HA 0.030 nan 4.420 nan 0.000 0.268 164 P C -0.107 177.198 177.300 0.008 0.000 1.204 164 P CA -0.210 62.887 63.100 -0.005 0.000 0.768 164 P CB 0.743 32.440 31.700 -0.004 0.000 0.842 165 Q N 3.728 123.536 119.800 0.013 0.000 2.152 165 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 165 Q C 1.956 177.974 176.000 0.031 0.000 0.985 165 Q CA 2.403 58.222 55.803 0.027 0.000 0.863 165 Q CB -1.058 27.696 28.738 0.026 0.000 0.904 165 Q HN 0.555 nan 8.270 nan 0.000 0.422 166 A N 0.367 123.199 122.820 0.020 0.000 1.908 166 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 166 A C 1.762 179.356 177.584 0.018 0.000 1.181 166 A CA 1.930 53.978 52.037 0.018 0.000 0.627 166 A CB -0.694 18.312 19.000 0.011 0.000 0.818 166 A HN 0.427 nan 8.150 nan 0.000 0.445 167 D N -1.034 119.374 120.400 0.013 0.000 2.183 167 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 167 D C 1.932 178.243 176.300 0.018 0.000 0.969 167 D CA 1.089 55.093 54.000 0.007 0.000 0.842 167 D CB -0.700 40.101 40.800 0.002 0.000 0.957 167 D HN 0.445 nan 8.370 nan 0.000 0.484 168 c N 1.109 119.736 118.600 0.045 0.000 2.462 168 c HA -0.105 4.465 4.570 -0.000 0.000 0.278 168 c C 2.490 176.661 174.090 0.135 0.000 1.253 168 c CA 0.865 57.253 56.329 0.099 0.000 1.713 168 c CB -0.796 41.769 42.510 0.092 0.000 2.049 168 c HN 0.325 nan 8.230 nan 0.000 0.477 169 E N 0.455 120.715 120.200 0.099 0.000 2.110 169 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 169 E C 2.299 178.939 176.600 0.067 0.000 0.988 169 E CA 1.287 57.749 56.400 0.104 0.000 0.804 169 E CB -0.248 29.496 29.700 0.073 0.000 0.745 169 E HN 0.743 nan 8.360 nan 0.000 0.458 170 A N 0.831 123.666 122.820 0.024 0.000 1.969 170 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 170 A C 2.279 179.822 177.584 -0.068 0.000 1.169 170 A CA 1.379 53.408 52.037 -0.014 0.000 0.635 170 A CB -0.197 18.792 19.000 -0.019 0.000 0.810 170 A HN 0.103 nan 8.150 nan 0.000 0.445 171 S N -1.741 113.887 115.700 -0.119 0.000 2.414 171 S HA 0.019 4.489 4.470 -0.000 0.000 0.227 171 S C -0.112 174.165 174.600 -0.539 0.000 1.022 171 S CA 0.674 58.660 58.200 -0.357 0.000 0.958 171 S CB -0.243 62.684 63.200 -0.455 0.000 0.797 171 S HN 0.597 nan 8.310 nan 0.000 0.493 172 Y N 1.102 121.431 120.300 0.049 0.000 2.748 172 Y HA 0.403 4.953 4.550 -0.000 0.000 0.359 172 Y C -2.948 173.004 175.900 0.086 0.000 1.030 172 Y CA -3.190 54.971 58.100 0.102 0.000 1.169 172 Y CB 0.048 38.639 38.460 0.219 0.000 1.127 172 Y HN 0.012 nan 8.280 nan 0.000 0.644 173 P HA 0.071 nan 4.420 nan 0.000 0.260 173 P C 0.957 178.312 177.300 0.092 0.000 1.185 173 P CA 1.329 64.479 63.100 0.084 0.000 0.763 173 P CB 0.568 32.287 31.700 0.032 0.000 0.776 174 G N 3.088 111.938 108.800 0.084 0.000 2.153 174 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.252 174 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.252 174 G C 0.761 175.703 174.900 0.070 0.000 0.994 174 G CA 0.478 45.615 45.100 0.062 0.000 0.698 174 G HN 0.536 nan 8.290 nan 0.000 0.521 175 K N -1.075 119.404 120.400 0.133 0.000 2.491 175 K HA 0.351 4.671 4.320 -0.000 0.000 0.211 175 K C 0.671 177.404 176.600 0.221 0.000 1.210 175 K CA -0.298 56.069 56.287 0.133 0.000 1.003 175 K CB 0.786 33.377 32.500 0.151 0.000 1.009 175 K HN 0.301 nan 8.250 nan 0.000 0.577 176 I N 3.059 123.769 120.570 0.235 0.000 2.312 176 I HA 0.081 4.250 4.170 -0.000 0.000 0.291 176 I C 0.768 176.973 176.117 0.148 0.000 1.031 176 I CA 0.032 61.467 61.300 0.225 0.000 1.293 176 I CB 0.462 38.581 38.000 0.198 0.000 1.403 176 I HN 0.143 nan 8.210 nan 0.000 0.484 177 T N 1.604 116.246 114.554 0.147 0.000 2.923 177 T HA 0.239 4.588 4.350 -0.000 0.000 0.281 177 T C 1.002 175.754 174.700 0.087 0.000 0.995 177 T CA -0.724 61.434 62.100 0.097 0.000 0.985 177 T CB 1.589 70.509 68.868 0.087 0.000 1.114 177 T HN 0.643 nan 8.240 nan 0.000 0.548 178 D N 0.066 120.499 120.400 0.054 0.000 2.378 178 D HA -0.095 4.545 4.640 -0.000 0.000 0.227 178 D C 0.540 176.863 176.300 0.039 0.000 1.012 178 D CA 0.187 54.209 54.000 0.037 0.000 0.905 178 D CB -0.238 40.568 40.800 0.009 0.000 0.895 178 D HN 0.424 nan 8.370 nan 0.000 0.532 179 N N -0.070 118.674 118.700 0.073 0.000 2.235 179 N HA 0.168 4.907 4.740 -0.000 0.000 0.209 179 N C -0.019 175.599 175.510 0.180 0.000 1.122 179 N CA 0.117 53.239 53.050 0.120 0.000 0.845 179 N CB 0.745 39.332 38.487 0.166 0.000 1.004 179 N HN 0.340 nan 8.380 nan 0.000 0.499 180 M N 0.171 119.859 119.600 0.147 0.000 2.530 180 M HA 0.456 4.936 4.480 -0.000 0.000 0.307 180 M C -0.949 175.414 176.300 0.105 0.000 1.161 180 M CA -0.843 54.547 55.300 0.150 0.000 0.903 180 M CB 3.450 36.162 32.600 0.185 0.000 1.711 180 M HN -0.338 nan 8.290 nan 0.000 0.451 181 V N 1.248 121.222 119.914 0.100 0.000 2.888 181 V HA 0.521 4.641 4.120 -0.000 0.000 0.309 181 V C -1.397 174.757 176.094 0.101 0.000 1.114 181 V CA -0.508 61.839 62.300 0.078 0.000 0.940 181 V CB 2.131 33.990 31.823 0.060 0.000 1.021 181 V HN 1.070 nan 8.190 nan 0.000 0.426 182 c N 5.036 123.677 118.600 0.068 0.000 2.401 182 c HA 0.767 5.336 4.570 -0.000 0.000 0.365 182 c C 0.022 174.138 174.090 0.042 0.000 1.250 182 c CA -0.455 55.928 56.329 0.090 0.000 2.131 182 c CB 0.865 43.417 42.510 0.071 0.000 2.445 182 c HN 0.677 nan 8.230 nan 0.000 0.550 183 V N 3.971 123.927 119.914 0.070 0.000 2.501 183 V HA 0.299 4.419 4.120 -0.000 0.000 0.277 183 V C -0.840 175.211 176.094 -0.072 0.000 1.004 183 V CA -0.231 61.991 62.300 -0.131 0.000 0.862 183 V CB 0.323 31.864 31.823 -0.470 0.000 1.035 183 V HN 0.708 nan 8.190 nan 0.000 0.448 184 F N 4.211 124.190 119.950 0.049 0.000 2.411 184 F HA 0.383 4.910 4.527 -0.000 0.000 0.350 184 F C 1.050 176.870 175.800 0.034 0.000 1.114 184 F CA -0.645 57.377 58.000 0.036 0.000 1.135 184 F CB 1.221 40.242 39.000 0.033 0.000 1.120 184 F HN 0.251 nan 8.300 nan 0.000 0.495 185 L N 2.726 124.047 121.223 0.163 0.000 2.275 185 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 185 L C 2.419 179.351 176.870 0.103 0.000 1.119 185 L CA 1.265 56.164 54.840 0.098 0.000 0.790 185 L CB -0.915 41.177 42.059 0.054 0.000 0.919 185 L HN 0.643 nan 8.230 nan 0.000 0.443 186 E N -0.184 120.098 120.200 0.137 0.000 2.489 186 E HA 0.098 4.448 4.350 -0.000 0.000 0.193 186 E C 0.723 177.370 176.600 0.077 0.000 1.057 186 E CA 0.657 57.110 56.400 0.087 0.000 0.866 186 E CB -0.131 29.609 29.700 0.066 0.000 0.916 186 E HN 0.231 nan 8.360 nan 0.000 0.500 187 G N 2.133 111.004 108.800 0.117 0.000 3.450 187 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.668 187 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.668 187 G C -0.679 174.251 174.900 0.049 0.000 0.941 187 G CA -0.031 45.126 45.100 0.096 0.000 0.766 187 G HN 0.270 nan 8.290 nan 0.000 0.451 188 K N 0.513 120.934 120.400 0.035 0.000 6.987 188 K HA -0.019 4.301 4.320 -0.000 0.000 0.613 188 K C -0.094 176.639 176.600 0.222 0.000 2.559 188 K CA 1.768 58.112 56.287 0.095 0.000 1.952 188 K CB 0.023 32.529 32.500 0.010 0.000 1.920 188 K HN 1.126 nan 8.250 nan 0.000 0.278 189 D N -0.564 119.942 120.400 0.177 0.000 2.807 189 D HA 0.198 4.838 4.640 -0.000 0.000 0.279 189 D C -1.200 175.185 176.300 0.140 0.000 1.247 189 D CA 0.173 54.282 54.000 0.181 0.000 0.749 189 D CB 0.982 41.872 40.800 0.151 0.000 1.264 189 D HN 0.371 nan 8.370 nan 0.000 0.421 190 S N -0.333 115.461 115.700 0.157 0.000 2.669 190 S HA 0.791 5.261 4.470 -0.000 0.000 0.270 190 S C 0.083 174.734 174.600 0.086 0.000 1.225 190 S CA -0.461 57.815 58.200 0.128 0.000 0.991 190 S CB 1.548 64.856 63.200 0.179 0.000 0.987 190 S HN 0.746 nan 8.310 nan 0.000 0.552 191 c N -0.188 118.463 118.600 0.084 0.000 3.316 191 c HA 0.533 5.103 4.570 -0.000 0.000 0.360 191 c C -1.217 172.938 174.090 0.109 0.000 1.560 191 c CA -0.500 55.876 56.329 0.080 0.000 1.229 191 c CB 0.855 43.407 42.510 0.070 0.000 1.823 191 c HN 1.030 nan 8.230 nan 0.000 0.440 192 Q N 0.663 120.530 119.800 0.113 0.000 2.304 192 Q HA 0.399 4.739 4.340 -0.000 0.000 0.301 192 Q C 1.056 177.160 176.000 0.173 0.000 1.063 192 Q CA 2.364 58.258 55.803 0.150 0.000 0.947 192 Q CB 0.216 29.033 28.738 0.132 0.000 1.201 192 Q HN 1.543 nan 8.270 nan 0.000 0.389 193 G N 2.377 111.299 108.800 0.202 0.000 2.254 193 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.225 193 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.225 193 G C 0.518 175.588 174.900 0.283 0.000 1.003 193 G CA 0.180 45.431 45.100 0.251 0.000 0.622 193 G HN 0.646 nan 8.290 nan 0.000 0.507 194 D N 0.978 121.501 120.400 0.205 0.000 2.346 194 D HA 0.205 4.845 4.640 -0.000 0.000 0.206 194 D C 1.287 177.673 176.300 0.143 0.000 1.001 194 D CA 0.643 54.748 54.000 0.175 0.000 0.871 194 D CB 0.145 41.025 40.800 0.133 0.000 0.943 194 D HN 0.337 nan 8.370 nan 0.000 0.518 195 S N -0.327 115.456 115.700 0.140 0.000 2.593 195 S HA 0.258 4.728 4.470 -0.000 0.000 0.300 195 S C 1.533 176.126 174.600 -0.013 0.000 1.267 195 S CA 0.926 59.193 58.200 0.110 0.000 1.065 195 S CB 0.754 64.076 63.200 0.204 0.000 0.807 195 S HN 0.493 nan 8.310 nan 0.000 0.499 196 G N 2.485 111.278 108.800 -0.012 0.000 2.241 196 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 196 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 196 G C 0.449 175.373 174.900 0.040 0.000 0.998 196 G CA -0.065 45.011 45.100 -0.040 0.000 0.621 196 G HN 1.135 nan 8.290 nan 0.000 0.519 197 G N 1.036 109.887 108.800 0.086 0.000 2.667 197 G HA2 0.543 4.503 3.960 -0.000 0.000 0.250 197 G HA3 0.543 4.503 3.960 -0.000 0.000 0.250 197 G C -1.758 173.225 174.900 0.138 0.000 1.212 197 G CA -0.073 45.098 45.100 0.118 0.000 0.874 197 G HN 0.383 nan 8.290 nan 0.000 0.561 198 P HA 0.297 nan 4.420 nan 0.000 0.282 198 P C -0.813 176.540 177.300 0.088 0.000 1.249 198 P CA -0.366 62.813 63.100 0.132 0.000 0.806 198 P CB 1.862 33.698 31.700 0.227 0.000 0.984 199 V N 3.913 123.839 119.914 0.020 0.000 2.357 199 V HA 0.181 4.301 4.120 -0.000 0.000 0.281 199 V C 0.136 176.188 176.094 -0.069 0.000 1.015 199 V CA -0.612 61.641 62.300 -0.078 0.000 0.827 199 V CB 1.730 33.427 31.823 -0.211 0.000 1.018 199 V HN 0.274 nan 8.190 nan 0.000 0.432 200 V N 4.048 123.934 119.914 -0.047 0.000 2.384 200 V HA 0.435 4.555 4.120 -0.000 0.000 0.287 200 V C -0.153 175.912 176.094 -0.048 0.000 1.020 200 V CA -0.365 61.893 62.300 -0.070 0.000 0.850 200 V CB 1.621 33.388 31.823 -0.093 0.000 0.987 200 V HN 0.940 nan 8.190 nan 0.000 0.436 201 c N 4.755 123.321 118.600 -0.058 0.000 2.322 201 c HA 0.483 5.053 4.570 -0.000 0.000 0.324 201 c C 0.809 174.879 174.090 -0.033 0.000 1.249 201 c CA -1.106 55.198 56.329 -0.042 0.000 1.453 201 c CB 0.106 42.585 42.510 -0.051 0.000 2.145 201 c HN 0.972 nan 8.230 nan 0.000 0.466 202 N N 1.818 120.508 118.700 -0.017 0.000 2.727 202 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 202 N C 1.097 176.595 175.510 -0.019 0.000 1.048 202 N CA 1.530 54.572 53.050 -0.012 0.000 0.714 202 N CB -0.945 37.534 38.487 -0.013 0.000 0.959 202 N HN 1.571 nan 8.380 nan 0.000 0.544 203 G N -1.014 107.770 108.800 -0.026 0.000 2.179 203 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.260 203 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.260 203 G C 0.017 174.864 174.900 -0.088 0.000 0.977 203 G CA 1.005 46.078 45.100 -0.045 0.000 0.641 203 G HN 0.603 nan 8.290 nan 0.000 0.533 210 Q N 2.445 122.222 119.800 -0.038 0.000 2.392 210 Q HA 0.517 4.857 4.340 -0.000 0.000 0.219 210 Q C 0.587 176.591 176.000 0.007 0.000 0.895 210 Q CA 0.860 56.652 55.803 -0.018 0.000 0.929 210 Q CB 1.712 30.424 28.738 -0.043 0.000 1.077 210 Q HN 0.775 nan 8.270 nan 0.000 0.532 211 G N 0.019 108.818 108.800 -0.002 0.000 2.695 211 G HA2 0.687 4.647 3.960 -0.000 0.000 0.290 211 G HA3 0.687 4.647 3.960 -0.000 0.000 0.290 211 G C -1.414 173.557 174.900 0.117 0.000 1.410 211 G CA -0.560 44.576 45.100 0.059 0.000 0.844 211 G HN 0.014 nan 8.290 nan 0.000 0.478 212 I N 0.573 121.272 120.570 0.215 0.000 2.533 212 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 212 I C -0.069 176.227 176.117 0.298 0.000 1.056 212 I CA -1.064 60.358 61.300 0.202 0.000 1.057 212 I CB 2.438 40.496 38.000 0.098 0.000 1.240 212 I HN 0.166 nan 8.210 nan 0.000 0.423 213 V N 5.058 125.142 119.914 0.283 0.000 2.509 213 V HA -0.031 4.089 4.120 -0.000 0.000 0.297 213 V C 0.827 176.959 176.094 0.064 0.000 1.014 213 V CA 0.810 63.167 62.300 0.094 0.000 1.127 213 V CB 0.757 32.660 31.823 0.134 0.000 0.925 213 V HN 0.972 nan 8.190 nan 0.000 0.480 214 S N 4.993 120.659 115.700 -0.056 0.000 3.142 214 S HA 0.358 4.828 4.470 -0.000 0.000 0.223 214 S C 0.047 174.875 174.600 0.380 0.000 0.939 214 S CA 0.092 58.442 58.200 0.251 0.000 0.826 214 S CB 0.506 63.886 63.200 0.299 0.000 0.823 214 S HN 0.886 nan 8.310 nan 0.000 0.612 215 W N -0.093 121.167 121.300 -0.066 0.000 2.871 215 W HA 0.628 5.288 4.660 -0.000 0.000 0.416 215 W C -0.520 175.882 176.519 -0.196 0.000 1.108 215 W CA -0.408 56.870 57.345 -0.112 0.000 1.179 215 W CB 0.307 29.669 29.460 -0.163 0.000 1.479 215 W HN 0.687 nan 8.180 nan 0.000 0.598 216 G N -0.272 108.591 108.800 0.105 0.000 2.340 216 G HA2 0.358 4.318 3.960 -0.000 0.000 0.300 216 G HA3 0.358 4.318 3.960 -0.000 0.000 0.300 216 G C -2.690 172.378 174.900 0.280 0.000 1.488 216 G CA -0.884 44.190 45.100 -0.044 0.000 0.878 216 G HN 0.961 nan 8.290 nan 0.000 0.618 220 c N 0.707 119.290 118.600 -0.029 0.000 3.246 220 c HA 0.766 5.336 4.570 -0.000 0.000 0.204 220 c C -0.433 173.683 174.090 0.043 0.000 1.879 220 c CA -0.273 56.071 56.329 0.024 0.000 1.318 220 c CB -2.145 40.379 42.510 0.024 0.000 2.288 220 c HN 0.579 nan 8.230 nan 0.000 0.530 221 L N 0.111 121.388 121.223 0.090 0.000 3.490 221 L HA 0.206 4.546 4.340 -0.000 0.000 0.238 221 L C -2.905 174.025 176.870 0.100 0.000 0.998 221 L CA -0.935 53.963 54.840 0.096 0.000 1.044 221 L CB 1.529 43.664 42.059 0.128 0.000 1.618 221 L HN -0.087 nan 8.230 nan 0.000 0.438 222 P HA 0.151 nan 4.420 nan 0.000 0.268 222 P C -0.430 176.899 177.300 0.048 0.000 1.205 222 P CA 0.551 63.689 63.100 0.063 0.000 0.771 222 P CB 0.359 32.087 31.700 0.047 0.000 0.858 223 D N 0.376 120.793 120.400 0.028 0.000 3.079 223 D HA -0.162 4.478 4.640 -0.000 0.000 0.214 223 D C -0.398 175.853 176.300 -0.081 0.000 1.145 223 D CA 1.057 55.041 54.000 -0.027 0.000 0.958 223 D CB -1.491 39.282 40.800 -0.045 0.000 1.117 223 D HN 0.507 nan 8.370 nan 0.000 0.416 224 N N 0.917 119.619 118.700 0.004 0.000 2.791 224 N HA 0.163 4.903 4.740 -0.000 0.000 0.265 224 N C -2.560 173.046 175.510 0.160 0.000 1.580 224 N CA -0.684 52.387 53.050 0.035 0.000 0.809 224 N CB 2.050 40.671 38.487 0.224 0.000 1.178 224 N HN 0.144 nan 8.380 nan 0.000 0.499 225 P HA 0.095 nan 4.420 nan 0.000 0.272 225 P C 0.537 177.931 177.300 0.158 0.000 1.240 225 P CA 0.019 63.212 63.100 0.155 0.000 0.791 225 P CB 1.073 32.840 31.700 0.111 0.000 0.978 226 G N -0.126 108.737 108.800 0.105 0.000 2.467 226 G HA2 0.423 4.383 3.960 -0.000 0.000 0.257 226 G HA3 0.423 4.383 3.960 -0.000 0.000 0.257 226 G C -0.563 174.187 174.900 -0.249 0.000 1.227 226 G CA -0.417 44.622 45.100 -0.102 0.000 0.835 226 G HN 0.341 nan 8.290 nan 0.000 0.556 227 V N 1.714 121.173 119.914 -0.758 0.000 2.435 227 V HA 0.491 4.610 4.120 -0.000 0.000 0.290 227 V C -0.856 174.783 176.094 -0.759 0.000 1.030 227 V CA -0.591 61.231 62.300 -0.796 0.000 0.881 227 V CB 0.783 31.575 31.823 -1.720 0.000 0.983 227 V HN 0.662 nan 8.190 nan 0.000 0.445 228 Y N 0.598 120.790 120.300 -0.181 0.000 2.536 228 Y HA 0.501 5.051 4.550 -0.000 0.000 0.347 228 Y C 0.741 176.658 175.900 0.029 0.000 1.000 228 Y CA -0.994 57.081 58.100 -0.042 0.000 1.051 228 Y CB 1.925 40.369 38.460 -0.026 0.000 1.259 228 Y HN 0.505 nan 8.280 nan 0.000 0.468 229 T N 2.073 116.753 114.554 0.211 0.000 2.851 229 T HA 0.089 4.439 4.350 -0.000 0.000 0.298 229 T C -0.073 174.744 174.700 0.194 0.000 0.977 229 T CA -0.586 61.620 62.100 0.176 0.000 1.126 229 T CB 0.218 69.128 68.868 0.070 0.000 0.916 229 T HN 0.351 nan 8.240 nan 0.000 0.529 230 K N 3.781 124.318 120.400 0.228 0.000 2.167 230 K HA 0.178 4.498 4.320 -0.000 0.000 0.275 230 K C 1.079 177.842 176.600 0.272 0.000 1.103 230 K CA -0.306 56.095 56.287 0.191 0.000 0.963 230 K CB -0.091 32.490 32.500 0.135 0.000 1.243 230 K HN 0.393 nan 8.250 nan 0.000 0.407 231 V N 3.126 123.169 119.914 0.215 0.000 2.469 231 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 231 V C 2.272 178.500 176.094 0.224 0.000 1.064 231 V CA 1.887 64.339 62.300 0.253 0.000 1.066 231 V CB -0.977 30.929 31.823 0.137 0.000 0.667 231 V HN 0.983 nan 8.190 nan 0.000 0.461 232 c N 0.112 118.782 118.600 0.117 0.000 2.409 232 c HA -0.069 4.501 4.570 -0.000 0.000 0.288 232 c C 2.173 176.271 174.090 0.014 0.000 1.395 232 c CA 0.617 56.982 56.329 0.059 0.000 1.792 232 c CB -1.721 40.804 42.510 0.025 0.000 1.847 232 c HN 0.562 nan 8.230 nan 0.000 0.534 233 N N -0.187 118.487 118.700 -0.043 0.000 2.463 233 N HA 0.096 4.836 4.740 -0.000 0.000 0.181 233 N C 0.674 175.908 175.510 -0.459 0.000 1.078 233 N CA 0.820 53.690 53.050 -0.300 0.000 0.902 233 N CB -0.279 37.898 38.487 -0.517 0.000 0.970 233 N HN 0.779 nan 8.380 nan 0.000 0.451 234 Y N -1.305 119.042 120.300 0.078 0.000 2.500 234 Y HA 0.250 4.800 4.550 -0.000 0.000 0.246 234 Y C 1.782 177.806 175.900 0.206 0.000 1.146 234 Y CA -0.293 57.908 58.100 0.168 0.000 1.230 234 Y CB 0.171 38.742 38.460 0.185 0.000 1.214 234 Y HN -0.216 nan 8.280 nan 0.000 0.526 235 V N 0.314 120.358 119.914 0.216 0.000 2.278 235 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 235 V C 1.841 178.005 176.094 0.118 0.000 1.062 235 V CA 2.344 64.727 62.300 0.138 0.000 1.038 235 V CB -0.310 31.554 31.823 0.069 0.000 0.646 235 V HN 0.409 nan 8.190 nan 0.000 0.447 236 D N -1.411 119.061 120.400 0.121 0.000 2.097 236 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 236 D C 1.766 178.145 176.300 0.133 0.000 0.989 236 D CA 1.730 55.788 54.000 0.096 0.000 0.827 236 D CB -0.322 40.530 40.800 0.087 0.000 0.966 236 D HN 0.687 nan 8.370 nan 0.000 0.456 237 W N 1.888 123.230 121.300 0.070 0.000 2.338 237 W HA -0.145 4.515 4.660 0.000 0.000 0.304 237 W C 2.117 178.652 176.519 0.027 0.000 1.212 237 W CA 1.163 58.560 57.345 0.086 0.000 1.264 237 W CB -0.437 29.163 29.460 0.233 0.000 1.142 237 W HN -0.123 nan 8.180 nan 0.000 0.512 238 I N 0.552 121.143 120.570 0.036 0.000 2.099 238 I HA -0.408 3.761 4.170 -0.000 0.000 0.239 238 I C 2.639 178.516 176.117 -0.401 0.000 1.066 238 I CA 2.011 63.154 61.300 -0.262 0.000 1.324 238 I CB -0.903 37.095 38.000 -0.004 0.000 1.037 238 I HN 0.094 nan 8.210 nan 0.000 0.401 239 Q N 0.369 120.031 119.800 -0.229 0.000 2.061 239 Q HA -0.242 4.097 4.340 -0.000 0.000 0.204 239 Q C 1.904 177.740 176.000 -0.273 0.000 0.984 239 Q CA 1.744 57.405 55.803 -0.236 0.000 0.846 239 Q CB -0.232 28.431 28.738 -0.126 0.000 0.902 239 Q HN 0.479 nan 8.270 nan 0.000 0.421 240 D N -0.020 120.240 120.400 -0.234 0.000 2.104 240 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 240 D C 1.938 178.048 176.300 -0.317 0.000 0.994 240 D CA 1.642 55.513 54.000 -0.214 0.000 0.830 240 D CB -0.386 40.331 40.800 -0.138 0.000 0.959 240 D HN 0.186 nan 8.370 nan 0.000 0.452 241 T N 0.907 115.147 114.554 -0.524 0.000 2.746 241 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 241 T C 2.215 176.569 174.700 -0.576 0.000 1.039 241 T CA 0.555 62.304 62.100 -0.585 0.000 1.142 241 T CB -0.206 68.086 68.868 -0.960 0.000 0.866 241 T HN 0.159 nan 8.240 nan 0.000 0.444 242 I N 1.307 121.395 120.570 -0.804 0.000 2.226 242 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 242 I C 2.914 178.783 176.117 -0.413 0.000 1.100 242 I CA 1.184 61.860 61.300 -1.039 0.000 1.374 242 I CB -0.467 36.885 38.000 -1.080 0.000 1.057 242 I HN 0.207 nan 8.210 nan 0.000 0.413 243 A N 0.556 123.201 122.820 -0.291 0.000 1.930 243 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 243 A C 2.378 179.915 177.584 -0.078 0.000 1.175 243 A CA 1.613 53.566 52.037 -0.140 0.000 0.627 243 A CB -0.596 18.330 19.000 -0.124 0.000 0.815 243 A HN 0.430 nan 8.150 nan 0.000 0.443 244 A N -0.983 121.777 122.820 -0.101 0.000 2.238 244 A HA 0.180 4.500 4.320 -0.000 0.000 0.208 244 A C 0.824 178.416 177.584 0.012 0.000 1.177 244 A CA 0.117 52.127 52.037 -0.046 0.000 0.804 244 A CB -0.173 18.788 19.000 -0.066 0.000 0.823 244 A HN 0.564 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.740 118.700 0.066 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.169 53.050 0.199 0.000 0.885 245 N CB 0.000 38.688 38.487 0.335 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667