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 3fp8_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDA 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 0.000 176.127 176.117 0.017 0.000 1.063 16 I CA 0.000 61.305 61.300 0.008 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 17 V N 4.369 124.309 119.914 0.044 0.000 2.439 17 V HA 0.662 4.783 4.120 0.000 0.000 0.282 17 V C 1.218 177.339 176.094 0.046 0.000 1.039 17 V CA 0.639 62.966 62.300 0.045 0.000 0.913 17 V CB 1.265 33.123 31.823 0.058 0.000 0.983 17 V HN 1.132 nan 8.190 nan 0.000 0.460 18 G N 3.560 112.379 108.800 0.032 0.000 2.153 18 G HA2 -0.157 3.803 3.960 0.000 0.000 0.252 18 G HA3 -0.157 3.803 3.960 0.000 0.000 0.252 18 G C 0.489 175.418 174.900 0.049 0.000 0.994 18 G CA 0.274 45.392 45.100 0.029 0.000 0.698 18 G HN 1.282 nan 8.290 nan 0.000 0.521 19 G N -0.697 108.123 108.800 0.033 0.000 2.695 19 G HA2 0.863 4.824 3.960 0.000 0.000 0.213 19 G HA3 0.863 4.824 3.960 0.000 0.000 0.213 19 G C -0.324 174.630 174.900 0.090 0.000 1.406 19 G CA -0.390 44.720 45.100 0.018 0.000 1.049 19 G HN 1.316 nan 8.290 nan 0.000 0.573 20 Y N -3.276 117.017 120.300 -0.012 0.000 2.588 20 Y HA 0.661 5.211 4.550 -0.001 0.000 0.343 20 Y C -0.226 175.660 175.900 -0.022 0.000 1.065 20 Y CA -1.360 56.731 58.100 -0.013 0.000 1.038 20 Y CB 0.656 39.111 38.460 -0.009 0.000 1.297 20 Y HN 0.404 nan 8.280 nan 0.000 0.467 21 T N 2.604 117.233 114.554 0.125 0.000 2.799 21 T HA 0.193 4.544 4.350 0.000 0.000 0.296 21 T C -0.047 174.736 174.700 0.138 0.000 0.947 21 T CA -0.248 61.887 62.100 0.058 0.000 1.141 21 T CB -0.505 68.419 68.868 0.093 0.000 0.891 21 T HN 0.762 nan 8.240 nan 0.000 0.533 22 c N 3.937 122.547 118.600 0.017 0.000 2.679 22 c HA 0.178 4.748 4.570 0.000 0.000 0.417 22 c C 1.129 175.279 174.090 0.100 0.000 1.302 22 c CA -0.690 55.670 56.329 0.051 0.000 1.973 22 c CB -0.388 42.078 42.510 -0.073 0.000 2.715 22 c HN 0.771 nan 8.230 nan 0.000 0.628 23 Q N 1.741 121.571 119.800 0.050 0.000 2.330 23 Q HA 0.050 4.390 4.340 0.000 0.000 0.279 23 Q C 0.245 176.125 176.000 -0.200 0.000 1.024 23 Q CA 0.557 56.337 55.803 -0.040 0.000 0.900 23 Q CB 0.320 29.046 28.738 -0.021 0.000 1.221 23 Q HN 0.733 nan 8.270 nan 0.000 0.396 24 E N 3.671 123.627 120.200 -0.407 0.000 2.694 24 E HA -0.245 4.105 4.350 0.000 0.000 0.250 24 E C -0.608 175.797 176.600 -0.324 0.000 0.963 24 E CA 0.897 56.868 56.400 -0.716 0.000 0.949 24 E CB -0.243 29.120 29.700 -0.562 0.000 0.911 24 E HN 0.876 nan 8.360 nan 0.000 0.500 25 N N 2.193 120.745 118.700 -0.246 0.000 2.714 25 N HA -0.266 4.474 4.740 0.000 0.000 0.250 25 N C 0.252 175.698 175.510 -0.108 0.000 1.117 25 N CA 0.730 53.711 53.050 -0.114 0.000 0.719 25 N CB -1.051 37.390 38.487 -0.077 0.000 1.081 25 N HN 0.517 nan 8.380 nan 0.000 0.557 26 S N -1.978 113.650 115.700 -0.119 0.000 2.558 26 S HA 0.189 4.659 4.470 0.000 0.000 0.217 26 S C 0.549 175.072 174.600 -0.128 0.000 0.975 26 S CA 0.115 58.263 58.200 -0.087 0.000 0.912 26 S CB 0.672 63.841 63.200 -0.052 0.000 0.776 26 S HN 0.135 nan 8.310 nan 0.000 0.526 27 V N 3.410 123.183 119.914 -0.235 0.000 2.361 27 V HA 0.333 4.454 4.120 0.000 0.000 0.252 27 V C -1.727 174.036 176.094 -0.552 0.000 0.986 27 V CA -1.470 60.516 62.300 -0.522 0.000 1.033 27 V CB 0.903 32.416 31.823 -0.518 0.000 1.282 27 V HN 0.222 nan 8.190 nan 0.000 0.514 28 P HA -0.157 nan 4.420 nan 0.000 0.228 28 P C 1.012 178.253 177.300 -0.098 0.000 1.151 28 P CA 1.271 64.282 63.100 -0.150 0.000 0.770 28 P CB 0.067 31.749 31.700 -0.030 0.000 0.786 29 Y N -1.215 119.095 120.300 0.017 0.000 2.482 29 Y HA 0.358 4.908 4.550 0.000 0.000 0.270 29 Y C 1.220 177.140 175.900 0.034 0.000 1.152 29 Y CA -1.053 57.061 58.100 0.024 0.000 1.292 29 Y CB -1.338 37.133 38.460 0.019 0.000 1.070 29 Y HN -0.134 nan 8.280 nan 0.000 0.528 30 Q N 2.788 122.454 119.800 -0.223 0.000 2.296 30 Q HA 0.429 4.770 4.340 0.000 0.000 0.262 30 Q C -0.481 175.579 176.000 0.100 0.000 0.981 30 Q CA -0.439 55.334 55.803 -0.050 0.000 0.905 30 Q CB 1.198 29.804 28.738 -0.221 0.000 1.186 30 Q HN 0.345 nan 8.270 nan 0.000 0.399 31 V N 0.877 120.890 119.914 0.165 0.000 2.960 31 V HA 0.830 4.950 4.120 0.000 0.000 0.315 31 V C -0.662 175.570 176.094 0.230 0.000 1.087 31 V CA -0.756 61.637 62.300 0.155 0.000 0.982 31 V CB 1.995 33.853 31.823 0.059 0.000 1.039 31 V HN 0.736 nan 8.190 nan 0.000 0.437 32 S N 2.691 118.438 115.700 0.078 0.000 2.454 32 S HA 0.700 5.170 4.470 0.000 0.000 0.306 32 S C -0.674 173.847 174.600 -0.131 0.000 1.100 32 S CA -0.735 57.474 58.200 0.014 0.000 1.087 32 S CB 0.557 63.583 63.200 -0.290 0.000 1.019 32 S HN 0.777 nan 8.310 nan 0.000 0.480 33 L N 5.269 126.306 121.223 -0.310 0.000 2.276 33 L HA 0.539 4.879 4.340 0.000 0.000 0.286 33 L C 0.579 177.140 176.870 -0.515 0.000 1.061 33 L CA -0.647 53.908 54.840 -0.475 0.000 0.807 33 L CB 0.961 42.540 42.059 -0.800 0.000 1.177 33 L HN 0.675 nan 8.230 nan 0.000 0.429 38 G N 1.107 109.793 108.800 -0.190 0.000 3.288 38 G HA2 -0.024 3.936 3.960 0.000 0.000 0.195 38 G HA3 -0.024 3.936 3.960 0.000 0.000 0.195 38 G C -0.499 174.413 174.900 0.019 0.000 1.093 38 G CA 0.303 45.339 45.100 -0.106 0.000 0.852 38 G HN 0.874 nan 8.290 nan 0.000 0.453 39 Y N -0.340 120.007 120.300 0.078 0.000 2.615 39 Y HA 0.818 5.368 4.550 0.001 0.000 0.341 39 Y C -0.275 175.715 175.900 0.150 0.000 1.089 39 Y CA -1.692 56.464 58.100 0.094 0.000 1.049 39 Y CB 0.272 38.780 38.460 0.081 0.000 1.296 39 Y HN 0.384 nan 8.280 nan 0.000 0.470 40 H N 1.776 120.997 119.070 0.252 0.000 2.886 40 H HA 0.249 4.805 4.556 0.000 0.000 0.329 40 H C -0.186 175.342 175.328 0.334 0.000 1.044 40 H CA 0.346 56.457 56.048 0.105 0.000 1.456 40 H CB 0.494 30.220 29.762 -0.060 0.000 1.464 40 H HN 0.699 nan 8.280 nan 0.000 0.573 41 F N 1.079 120.714 119.950 -0.526 0.000 2.880 41 F HA 0.442 4.969 4.527 0.000 0.000 0.346 41 F C -0.636 174.975 175.800 -0.315 0.000 1.054 41 F CA -0.669 57.189 58.000 -0.236 0.000 1.151 41 F CB 0.038 38.992 39.000 -0.076 0.000 1.066 41 F HN 0.510 nan 8.300 nan 0.000 0.566 42 c N 0.378 118.294 118.600 -1.140 0.000 3.306 42 c HA 0.766 5.336 4.570 0.000 0.000 0.335 42 c C 0.542 174.395 174.090 -0.394 0.000 1.382 42 c CA -0.471 55.490 56.329 -0.614 0.000 1.254 42 c CB 1.189 43.330 42.510 -0.615 0.000 1.555 42 c HN 0.706 nan 8.230 nan 0.000 0.463 43 G N -0.282 108.475 108.800 -0.073 0.000 2.705 43 G HA2 0.859 4.819 3.960 0.000 0.000 0.299 43 G HA3 0.859 4.819 3.960 0.000 0.000 0.299 43 G C -0.382 174.522 174.900 0.007 0.000 1.315 43 G CA 0.117 45.271 45.100 0.091 0.000 1.045 43 G HN 1.496 nan 8.290 nan 0.000 0.517 44 G N -1.818 107.025 108.800 0.072 0.000 2.506 44 G HA2 0.523 4.483 3.960 0.000 0.000 0.292 44 G HA3 0.523 4.483 3.960 0.000 0.000 0.292 44 G C -1.408 173.563 174.900 0.118 0.000 1.425 44 G CA -0.295 44.842 45.100 0.063 0.000 0.788 44 G HN 0.886 nan 8.290 nan 0.000 0.490 45 S N -0.609 115.166 115.700 0.125 0.000 2.532 45 S HA 0.527 4.998 4.470 0.000 0.000 0.299 45 S C -0.793 173.895 174.600 0.146 0.000 1.105 45 S CA -0.509 57.797 58.200 0.176 0.000 1.018 45 S CB 1.734 65.025 63.200 0.152 0.000 1.021 45 S HN 0.767 nan 8.310 nan 0.000 0.483 46 L N 5.007 126.332 121.223 0.169 0.000 2.315 46 L HA 0.433 4.774 4.340 0.000 0.000 0.283 46 L C 0.646 177.588 176.870 0.120 0.000 1.089 46 L CA 0.219 55.141 54.840 0.136 0.000 0.833 46 L CB 0.038 42.173 42.059 0.126 0.000 1.170 46 L HN 0.822 nan 8.230 nan 0.000 0.442 47 I N 1.141 121.779 120.570 0.113 0.000 3.708 47 I HA 0.391 4.562 4.170 0.000 0.000 0.302 47 I C -0.050 176.113 176.117 0.076 0.000 1.255 47 I CA -0.135 61.210 61.300 0.075 0.000 1.362 47 I CB -0.021 38.010 38.000 0.052 0.000 1.100 47 I HN 0.684 nan 8.210 nan 0.000 0.434 48 N N 0.086 118.859 118.700 0.122 0.000 2.927 48 N HA 0.085 4.826 4.740 0.000 0.000 0.248 48 N C -0.252 175.336 175.510 0.131 0.000 1.443 48 N CA -0.180 52.940 53.050 0.117 0.000 0.870 48 N CB 0.425 38.979 38.487 0.112 0.000 1.444 48 N HN -0.000 nan 8.380 nan 0.000 0.519 49 D N -1.252 119.209 120.400 0.103 0.000 2.403 49 D HA -0.137 4.503 4.640 0.000 0.000 0.227 49 D C 0.329 176.663 176.300 0.058 0.000 0.995 49 D CA 1.270 55.314 54.000 0.074 0.000 0.928 49 D CB -0.064 40.768 40.800 0.052 0.000 0.887 49 D HN 0.694 nan 8.370 nan 0.000 0.529 50 Q N -1.953 117.906 119.800 0.099 0.000 2.113 50 Q HA 0.201 4.541 4.340 0.000 0.000 0.225 50 Q C -0.783 175.089 176.000 -0.214 0.000 0.786 50 Q CA -0.305 55.469 55.803 -0.048 0.000 0.989 50 Q CB 0.834 29.543 28.738 -0.050 0.000 1.174 50 Q HN 0.213 nan 8.270 nan 0.000 0.470 51 W N 0.406 121.703 121.300 -0.005 0.000 2.915 51 W HA 0.586 5.246 4.660 0.000 0.000 0.337 51 W C -0.815 175.706 176.519 0.003 0.000 1.102 51 W CA -0.628 56.712 57.345 -0.009 0.000 1.224 51 W CB 1.490 30.934 29.460 -0.026 0.000 1.416 51 W HN -0.345 nan 8.180 nan 0.000 0.503 52 V N 3.322 123.383 119.914 0.244 0.000 2.680 52 V HA 0.585 4.705 4.120 0.000 0.000 0.309 52 V C -0.961 175.241 176.094 0.180 0.000 1.052 52 V CA -1.178 61.219 62.300 0.162 0.000 0.908 52 V CB 1.968 33.840 31.823 0.082 0.000 1.001 52 V HN 0.319 nan 8.190 nan 0.000 0.431 53 V N 3.980 123.978 119.914 0.140 0.000 2.513 53 V HA 0.859 4.979 4.120 0.000 0.000 0.299 53 V C -0.049 176.098 176.094 0.088 0.000 1.035 53 V CA 0.470 62.847 62.300 0.129 0.000 0.889 53 V CB 1.955 33.849 31.823 0.118 0.000 0.988 53 V HN 1.040 nan 8.190 nan 0.000 0.440 54 S N 4.389 120.130 115.700 0.067 0.000 2.998 54 S HA 0.892 5.362 4.470 0.000 0.000 0.321 54 S C -0.505 174.077 174.600 -0.031 0.000 1.171 54 S CA 0.021 58.228 58.200 0.012 0.000 0.882 54 S CB 1.630 64.820 63.200 -0.016 0.000 1.301 54 S HN 1.424 nan 8.310 nan 0.000 0.629 55 A N 0.498 123.255 122.820 -0.106 0.000 2.306 55 A HA 0.759 5.079 4.320 0.000 0.000 0.314 55 A C 1.096 178.521 177.584 -0.264 0.000 1.164 55 A CA 0.131 52.059 52.037 -0.182 0.000 0.822 55 A CB 0.532 19.378 19.000 -0.257 0.000 1.130 55 A HN 1.304 nan 8.150 nan 0.000 0.496 56 A N 1.030 123.606 122.820 -0.406 0.000 1.972 56 A HA -0.147 4.173 4.320 0.000 0.000 0.219 56 A C 1.711 178.991 177.584 -0.507 0.000 1.169 56 A CA 1.734 53.388 52.037 -0.638 0.000 0.635 56 A CB -0.946 17.208 19.000 -1.411 0.000 0.810 56 A HN 1.076 nan 8.150 nan 0.000 0.446 57 H N -2.287 116.572 119.070 -0.352 0.000 2.563 57 H HA 0.017 4.574 4.556 0.000 0.000 0.272 57 H C 1.136 176.529 175.328 0.109 0.000 1.005 57 H CA 1.127 57.184 56.048 0.016 0.000 1.171 57 H CB -0.602 29.267 29.762 0.179 0.000 1.351 57 H HN 0.388 nan 8.280 nan 0.000 0.602 58 c N 1.229 119.718 118.600 -0.184 0.000 2.673 58 c HA 0.083 4.653 4.570 0.000 0.000 0.274 58 c C 0.767 174.970 174.090 0.189 0.000 1.276 58 c CA -0.701 55.649 56.329 0.034 0.000 1.701 58 c CB -2.284 40.178 42.510 -0.080 0.000 1.836 58 c HN 0.561 nan 8.230 nan 0.000 0.596 59 Y N 3.077 123.392 120.300 0.026 0.000 2.712 59 Y HA 0.266 4.816 4.550 0.000 0.000 0.333 59 Y C 0.323 176.226 175.900 0.005 0.000 1.225 59 Y CA 0.847 58.966 58.100 0.031 0.000 1.499 59 Y CB 0.131 38.597 38.460 0.011 0.000 1.288 59 Y HN 0.232 nan 8.280 nan 0.000 0.575 60 K N 3.072 122.822 120.400 -1.082 0.000 2.546 60 K HA 0.167 4.487 4.320 0.000 0.000 0.264 60 K C 0.442 176.412 176.600 -1.050 0.000 0.937 60 K CA -0.081 55.642 56.287 -0.939 0.000 0.833 60 K CB 2.075 34.211 32.500 -0.607 0.000 1.378 60 K HN 0.656 nan 8.250 nan 0.000 0.432 61 S N 1.256 116.566 115.700 -0.650 0.000 2.419 61 S HA -0.062 4.408 4.470 0.000 0.000 0.233 61 S C 0.563 175.054 174.600 -0.182 0.000 1.016 61 S CA 0.595 58.627 58.200 -0.280 0.000 0.974 61 S CB 0.001 63.157 63.200 -0.074 0.000 0.786 61 S HN 0.482 nan 8.310 nan 0.000 0.492 62 R N 0.302 120.677 120.500 -0.207 0.000 2.476 62 R HA 0.690 5.031 4.340 0.000 0.000 0.305 62 R C -1.417 174.809 176.300 -0.124 0.000 0.965 62 R CA -0.339 55.682 56.100 -0.132 0.000 0.867 62 R CB 1.610 31.844 30.300 -0.109 0.000 1.176 62 R HN 0.292 nan 8.270 nan 0.000 0.447 63 I N 1.996 122.529 120.570 -0.062 0.000 2.569 63 I HA 0.261 4.431 4.170 0.000 0.000 0.290 63 I C -0.305 175.814 176.117 0.003 0.000 1.088 63 I CA -0.708 60.597 61.300 0.008 0.000 1.047 63 I CB 2.545 40.570 38.000 0.042 0.000 1.237 63 I HN 0.493 nan 8.210 nan 0.000 0.421 67 R N 4.113 124.514 120.500 -0.165 0.000 2.310 67 R HA 0.791 5.131 4.340 0.000 0.000 0.324 67 R C -1.335 174.825 176.300 -0.234 0.000 0.955 67 R CA -0.617 55.286 56.100 -0.328 0.000 0.830 67 R CB 1.703 31.745 30.300 -0.430 0.000 1.154 67 R HN 0.503 nan 8.270 nan 0.000 0.458 68 L N 0.433 121.522 121.223 -0.224 0.000 2.332 68 L HA 0.576 4.916 4.340 0.000 0.000 0.269 68 L C 1.314 178.118 176.870 -0.110 0.000 1.016 68 L CA -0.190 54.586 54.840 -0.106 0.000 0.809 68 L CB 1.551 43.575 42.059 -0.059 0.000 1.280 68 L HN 0.826 nan 8.230 nan 0.000 0.447 69 G N -0.436 108.345 108.800 -0.031 0.000 2.179 69 G HA2 -0.203 3.757 3.960 0.000 0.000 0.257 69 G HA3 -0.203 3.757 3.960 0.000 0.000 0.257 69 G C 0.145 175.055 174.900 0.016 0.000 1.010 69 G CA -0.208 44.885 45.100 -0.012 0.000 0.736 69 G HN 0.496 nan 8.290 nan 0.000 0.513 70 E N -1.087 119.148 120.200 0.058 0.000 2.301 70 E HA 0.509 4.859 4.350 0.000 0.000 0.275 70 E C 0.778 177.598 176.600 0.367 0.000 1.030 70 E CA -0.395 56.077 56.400 0.119 0.000 0.852 70 E CB 1.582 31.256 29.700 -0.044 0.000 1.060 70 E HN 0.466 nan 8.360 nan 0.000 0.401 71 H N 1.566 120.761 119.070 0.209 0.000 2.027 71 H HA 0.125 4.681 4.556 0.000 0.000 0.209 71 H C -0.112 175.409 175.328 0.322 0.000 0.903 71 H CA 0.178 56.369 56.048 0.239 0.000 1.078 71 H CB 0.492 30.315 29.762 0.102 0.000 1.248 71 H HN 0.300 nan 8.280 nan 0.000 0.432 72 N N 1.777 120.521 118.700 0.073 0.000 2.462 72 N HA 0.075 4.815 4.740 0.000 0.000 0.242 72 N C 1.047 176.515 175.510 -0.069 0.000 1.010 72 N CA -0.072 52.968 53.050 -0.017 0.000 0.939 72 N CB 0.437 38.923 38.487 -0.000 0.000 1.127 72 N HN 0.610 nan 8.380 nan 0.000 0.509 73 I N 0.134 120.566 120.570 -0.231 0.000 3.176 73 I HA 0.040 4.210 4.170 0.000 0.000 0.275 73 I C 0.300 176.308 176.117 -0.182 0.000 1.298 73 I CA 0.670 61.737 61.300 -0.387 0.000 1.445 73 I CB -0.053 37.458 38.000 -0.814 0.000 1.075 73 I HN 0.178 nan 8.210 nan 0.000 0.482 74 N N 0.901 119.541 118.700 -0.100 0.000 2.214 74 N HA 0.284 5.024 4.740 0.000 0.000 0.214 74 N C -0.503 175.003 175.510 -0.006 0.000 1.132 74 N CA 0.224 53.250 53.050 -0.040 0.000 0.856 74 N CB 1.882 40.352 38.487 -0.030 0.000 1.020 74 N HN 0.177 nan 8.380 nan 0.000 0.509 75 V N 1.586 121.501 119.914 0.002 0.000 2.686 75 V HA 0.260 4.380 4.120 0.000 0.000 0.306 75 V C -0.588 175.535 176.094 0.048 0.000 1.065 75 V CA -1.002 61.313 62.300 0.026 0.000 0.894 75 V CB 2.878 34.718 31.823 0.028 0.000 1.004 75 V HN -0.052 nan 8.190 nan 0.000 0.424 76 L N 4.250 125.509 121.223 0.060 0.000 2.407 76 L HA 0.362 4.703 4.340 0.000 0.000 0.282 76 L C 1.060 177.973 176.870 0.071 0.000 1.110 76 L CA 0.880 55.773 54.840 0.088 0.000 0.863 76 L CB 0.352 42.456 42.059 0.076 0.000 1.207 76 L HN 0.762 nan 8.230 nan 0.000 0.454 77 E N 3.296 123.542 120.200 0.077 0.000 2.276 77 E HA 0.250 4.600 4.350 0.000 0.000 0.193 77 E C 1.320 177.957 176.600 0.060 0.000 0.983 77 E CA 0.624 57.064 56.400 0.067 0.000 0.861 77 E CB 0.165 29.912 29.700 0.077 0.000 0.817 77 E HN 0.964 nan 8.360 nan 0.000 0.485 78 G N 0.736 109.578 108.800 0.070 0.000 2.211 78 G HA2 -0.183 3.778 3.960 0.000 0.000 0.201 78 G HA3 -0.183 3.778 3.960 0.000 0.000 0.201 78 G C 0.693 175.626 174.900 0.055 0.000 0.997 78 G CA 0.085 45.222 45.100 0.062 0.000 0.652 78 G HN 0.126 nan 8.290 nan 0.000 0.500 79 N N 0.659 119.387 118.700 0.047 0.000 2.205 79 N HA 0.160 4.900 4.740 0.000 0.000 0.201 79 N C 0.264 175.782 175.510 0.013 0.000 1.128 79 N CA 0.308 53.376 53.050 0.030 0.000 0.867 79 N CB 0.615 39.115 38.487 0.022 0.000 0.996 79 N HN 0.582 nan 8.380 nan 0.000 0.503 80 E N 1.074 121.281 120.200 0.010 0.000 2.390 80 E HA 0.176 4.526 4.350 0.000 0.000 0.261 80 E C -0.166 176.402 176.600 -0.053 0.000 1.076 80 E CA 0.349 56.692 56.400 -0.095 0.000 0.905 80 E CB 0.810 30.377 29.700 -0.222 0.000 0.984 80 E HN 0.042 nan 8.360 nan 0.000 0.427 81 Q N 1.467 121.155 119.800 -0.185 0.000 2.304 81 Q HA 0.386 4.727 4.340 0.000 0.000 0.270 81 Q C -1.325 174.564 176.000 -0.185 0.000 1.035 81 Q CA -0.557 55.218 55.803 -0.047 0.000 0.781 81 Q CB 1.302 30.028 28.738 -0.020 0.000 1.261 81 Q HN 0.404 nan 8.270 nan 0.000 0.444 82 F N 1.794 121.732 119.950 -0.019 0.000 2.388 82 F HA 0.512 5.040 4.527 0.000 0.000 0.358 82 F C -0.203 175.579 175.800 -0.029 0.000 1.122 82 F CA -0.823 57.160 58.000 -0.027 0.000 1.056 82 F CB 1.295 40.277 39.000 -0.029 0.000 1.155 82 F HN 0.126 nan 8.300 nan 0.000 0.461 83 V N 3.150 123.120 119.914 0.093 0.000 2.686 83 V HA 0.379 4.499 4.120 0.000 0.000 0.306 83 V C -0.453 175.648 176.094 0.012 0.000 1.065 83 V CA -1.136 61.188 62.300 0.039 0.000 0.894 83 V CB 1.886 33.708 31.823 -0.002 0.000 1.004 83 V HN 0.552 nan 8.190 nan 0.000 0.424 84 N N 2.302 121.002 118.700 0.001 0.000 2.503 84 N HA 0.545 5.285 4.740 0.000 0.000 0.267 84 N C 0.158 175.639 175.510 -0.048 0.000 1.214 84 N CA -0.133 52.907 53.050 -0.017 0.000 0.959 84 N CB 1.516 39.993 38.487 -0.017 0.000 1.142 84 N HN 0.949 nan 8.380 nan 0.000 0.455 85 A N 0.729 123.518 122.820 -0.051 0.000 2.404 85 A HA 0.486 4.806 4.320 0.000 0.000 0.273 85 A C 0.983 178.519 177.584 -0.080 0.000 1.144 85 A CA -0.075 51.917 52.037 -0.075 0.000 0.806 85 A CB -0.026 18.943 19.000 -0.052 0.000 1.080 85 A HN 0.752 nan 8.150 nan 0.000 0.509 86 A N 3.211 125.959 122.820 -0.121 0.000 1.943 86 A HA 0.235 4.555 4.320 0.000 0.000 0.213 86 A C 0.939 178.469 177.584 -0.090 0.000 1.181 86 A CA 0.919 52.893 52.037 -0.105 0.000 0.653 86 A CB 0.118 19.037 19.000 -0.134 0.000 0.833 86 A HN 0.708 nan 8.150 nan 0.000 0.451 87 K N -0.448 119.874 120.400 -0.130 0.000 2.468 87 K HA 0.681 5.002 4.320 0.000 0.000 0.252 87 K C -1.768 174.821 176.600 -0.018 0.000 0.932 87 K CA -0.265 55.983 56.287 -0.064 0.000 0.794 87 K CB 2.361 34.810 32.500 -0.085 0.000 1.241 87 K HN 0.172 nan 8.250 nan 0.000 0.428 88 I N 4.244 124.865 120.570 0.084 0.000 2.439 88 I HA 0.390 4.560 4.170 0.000 0.000 0.283 88 I C -0.804 175.436 176.117 0.206 0.000 1.023 88 I CA -0.624 60.773 61.300 0.161 0.000 1.100 88 I CB 1.296 39.425 38.000 0.216 0.000 1.238 88 I HN 0.414 nan 8.210 nan 0.000 0.445 89 I N 6.456 127.165 120.570 0.232 0.000 2.420 89 I HA 0.338 4.509 4.170 0.000 0.000 0.282 89 I C -0.201 176.098 176.117 0.302 0.000 1.019 89 I CA -0.663 60.784 61.300 0.246 0.000 1.130 89 I CB 1.218 39.373 38.000 0.259 0.000 1.262 89 I HN 0.460 nan 8.210 nan 0.000 0.454 90 K N 3.854 124.372 120.400 0.196 0.000 2.154 90 K HA 0.264 4.585 4.320 0.000 0.000 0.264 90 K C 0.241 176.940 176.600 0.164 0.000 1.008 90 K CA -0.711 55.654 56.287 0.130 0.000 0.937 90 K CB 0.652 33.143 32.500 -0.014 0.000 1.002 90 K HN 0.449 nan 8.250 nan 0.000 0.469 91 H N 4.182 123.169 119.070 -0.138 0.000 3.001 91 H HA -0.017 4.540 4.556 0.001 0.000 0.334 91 H C -1.578 173.666 175.328 -0.141 0.000 1.034 91 H CA -1.138 54.617 56.048 -0.487 0.000 1.420 91 H CB 1.055 30.366 29.762 -0.752 0.000 1.405 91 H HN 0.450 nan 8.280 nan 0.000 0.593 92 P HA -0.120 nan 4.420 nan 0.000 0.221 92 P C 0.013 177.344 177.300 0.052 0.000 1.145 92 P CA 1.312 64.358 63.100 -0.090 0.000 0.795 92 P CB 0.286 31.912 31.700 -0.124 0.000 0.775 93 N N -1.432 117.418 118.700 0.250 0.000 2.238 93 N HA 0.082 4.822 4.740 0.000 0.000 0.222 93 N C -0.079 175.540 175.510 0.182 0.000 1.133 93 N CA -0.598 52.583 53.050 0.219 0.000 0.854 93 N CB -0.199 38.423 38.487 0.224 0.000 1.041 93 N HN 0.027 nan 8.380 nan 0.000 0.510 94 F N 2.598 122.583 119.950 0.058 0.000 2.578 94 F HA 0.026 4.553 4.527 0.000 0.000 0.376 94 F C 0.317 176.104 175.800 -0.021 0.000 1.085 94 F CA -0.482 57.509 58.000 -0.014 0.000 1.260 94 F CB 0.383 39.375 39.000 -0.013 0.000 1.095 94 F HN -0.005 nan 8.300 nan 0.000 0.573 95 D N 6.852 126.805 120.400 -0.745 0.000 2.414 95 D HA 0.152 4.792 4.640 0.000 0.000 0.232 95 D C 0.736 176.356 176.300 -1.134 0.000 1.070 95 D CA -0.542 53.035 54.000 -0.705 0.000 0.839 95 D CB 0.971 41.562 40.800 -0.348 0.000 1.079 95 D HN 0.797 nan 8.370 nan 0.000 0.521 96 R N 2.631 122.529 120.500 -1.004 0.000 2.339 96 R HA -0.004 4.337 4.340 0.000 0.000 0.199 96 R C 1.005 177.102 176.300 -0.338 0.000 1.018 96 R CA 0.505 56.206 56.100 -0.664 0.000 1.036 96 R CB 0.271 30.419 30.300 -0.254 0.000 0.899 96 R HN 0.068 nan 8.270 nan 0.000 0.473 97 K N 0.927 121.125 120.400 -0.336 0.000 2.325 97 K HA 0.027 4.347 4.320 0.000 0.000 0.203 97 K C 1.862 178.289 176.600 -0.288 0.000 1.128 97 K CA 1.350 57.489 56.287 -0.247 0.000 0.931 97 K CB 0.278 32.667 32.500 -0.185 0.000 1.125 97 K HN 0.169 nan 8.250 nan 0.000 0.487 98 T N -1.113 113.265 114.554 -0.293 0.000 3.054 98 T HA 0.133 4.483 4.350 0.000 0.000 0.259 98 T C 0.911 175.396 174.700 -0.359 0.000 1.092 98 T CA 0.658 62.586 62.100 -0.287 0.000 1.121 98 T CB -0.238 68.521 68.868 -0.182 0.000 0.912 98 T HN 0.242 nan 8.240 nan 0.000 0.489 99 L N -0.434 120.588 121.223 -0.334 0.000 4.759 99 L HA -0.166 4.175 4.340 0.000 0.000 0.419 99 L C 0.161 177.050 176.870 0.032 0.000 1.093 99 L CA 0.195 54.932 54.840 -0.172 0.000 1.037 99 L CB -2.650 39.167 42.059 -0.404 0.000 2.095 99 L HN 0.369 nan 8.230 nan 0.000 0.739 100 N N 1.781 120.458 118.700 -0.038 0.000 2.492 100 N HA 0.181 4.921 4.740 0.000 0.000 0.262 100 N C 0.602 176.166 175.510 0.090 0.000 1.202 100 N CA 1.070 54.142 53.050 0.037 0.000 0.926 100 N CB 0.201 38.679 38.487 -0.014 0.000 1.078 100 N HN 0.296 nan 8.380 nan 0.000 0.454 101 N N 0.353 119.101 118.700 0.079 0.000 2.783 101 N HA -0.211 4.529 4.740 0.000 0.000 0.247 101 N C -1.549 173.945 175.510 -0.027 0.000 1.089 101 N CA 0.423 53.414 53.050 -0.099 0.000 0.690 101 N CB -0.994 37.337 38.487 -0.261 0.000 0.991 101 N HN 0.584 nan 8.380 nan 0.000 0.552 102 D N 1.257 121.696 120.400 0.065 0.000 2.551 102 D HA 0.370 5.010 4.640 0.000 0.000 0.223 102 D C -0.433 175.746 176.300 -0.202 0.000 1.144 102 D CA 0.210 54.219 54.000 0.015 0.000 1.025 102 D CB 0.008 40.952 40.800 0.240 0.000 1.085 102 D HN 0.473 nan 8.370 nan 0.000 0.506 103 I N 1.781 122.149 120.570 -0.336 0.000 2.827 103 I HA 0.450 4.620 4.170 0.000 0.000 0.298 103 I C -1.740 174.306 176.117 -0.119 0.000 1.235 103 I CA -0.893 60.249 61.300 -0.263 0.000 1.021 103 I CB 1.823 39.545 38.000 -0.463 0.000 1.259 103 I HN 0.122 nan 8.210 nan 0.000 0.427 104 M N 7.383 127.014 119.600 0.051 0.000 2.470 104 M HA 0.537 5.018 4.480 0.000 0.000 0.285 104 M C -2.279 174.173 176.300 0.253 0.000 1.213 104 M CA -0.586 54.822 55.300 0.181 0.000 0.901 104 M CB 2.258 34.895 32.600 0.062 0.000 1.718 104 M HN 0.510 nan 8.290 nan 0.000 0.469 105 L N 4.645 126.061 121.223 0.321 0.000 2.334 105 L HA 0.659 5.000 4.340 0.000 0.000 0.276 105 L C -1.127 175.928 176.870 0.309 0.000 1.014 105 L CA -0.725 54.304 54.840 0.316 0.000 0.815 105 L CB 2.163 44.383 42.059 0.267 0.000 1.268 105 L HN 0.665 nan 8.230 nan 0.000 0.428 106 I N 2.971 123.696 120.570 0.259 0.000 2.447 106 I HA 0.312 4.482 4.170 0.000 0.000 0.287 106 I C -0.383 175.600 176.117 -0.224 0.000 1.023 106 I CA -0.586 60.742 61.300 0.046 0.000 1.083 106 I CB 1.992 40.004 38.000 0.020 0.000 1.245 106 I HN 0.490 nan 8.210 nan 0.000 0.434 107 K N 7.274 127.301 120.400 -0.622 0.000 2.211 107 K HA 0.544 4.864 4.320 0.000 0.000 0.275 107 K C -0.805 175.461 176.600 -0.557 0.000 1.024 107 K CA -0.564 55.019 56.287 -1.173 0.000 0.887 107 K CB 0.961 32.555 32.500 -1.510 0.000 1.084 107 K HN 0.554 nan 8.250 nan 0.000 0.463 108 L N 3.281 124.232 121.223 -0.454 0.000 2.417 108 L HA 0.049 4.389 4.340 0.000 0.000 0.268 108 L C 1.737 178.483 176.870 -0.205 0.000 1.158 108 L CA -0.300 54.396 54.840 -0.240 0.000 0.819 108 L CB 1.302 43.264 42.059 -0.160 0.000 1.112 108 L HN 0.848 nan 8.230 nan 0.000 0.458 109 S N -0.129 115.493 115.700 -0.130 0.000 2.442 109 S HA -0.040 4.430 4.470 0.000 0.000 0.236 109 S C 0.611 175.165 174.600 -0.077 0.000 1.007 109 S CA 0.297 58.439 58.200 -0.096 0.000 0.965 109 S CB -0.071 63.092 63.200 -0.062 0.000 0.773 109 S HN 0.623 nan 8.310 nan 0.000 0.504 110 S N 1.483 117.141 115.700 -0.071 0.000 2.537 110 S HA 0.560 5.031 4.470 0.000 0.000 0.270 110 S C -3.160 171.414 174.600 -0.044 0.000 1.142 110 S CA -1.245 56.927 58.200 -0.046 0.000 0.870 110 S CB 1.844 65.029 63.200 -0.024 0.000 1.112 110 S HN 0.044 nan 8.310 nan 0.000 0.466 111 P HA 0.168 nan 4.420 nan 0.000 0.267 111 P C -0.242 177.057 177.300 -0.002 0.000 1.205 111 P CA -0.413 62.680 63.100 -0.012 0.000 0.765 111 P CB 0.244 31.947 31.700 0.004 0.000 0.828 112 V N 1.094 121.010 119.914 0.003 0.000 2.953 112 V HA 0.348 4.468 4.120 0.000 0.000 0.304 112 V C 0.189 176.293 176.094 0.016 0.000 1.073 112 V CA -0.568 61.737 62.300 0.009 0.000 1.064 112 V CB 0.696 32.524 31.823 0.008 0.000 1.047 112 V HN 0.173 nan 8.190 nan 0.000 0.478 113 K N 4.024 124.434 120.400 0.017 0.000 2.284 113 K HA 0.533 4.853 4.320 0.000 0.000 0.287 113 K C -0.293 176.319 176.600 0.020 0.000 1.081 113 K CA -0.358 55.940 56.287 0.018 0.000 0.910 113 K CB 0.438 32.949 32.500 0.018 0.000 1.088 113 K HN 0.648 nan 8.250 nan 0.000 0.478 114 L N 3.944 125.181 121.223 0.023 0.000 2.367 114 L HA 0.343 4.683 4.340 0.000 0.000 0.275 114 L C 0.571 177.454 176.870 0.022 0.000 1.129 114 L CA -0.115 54.740 54.840 0.026 0.000 0.839 114 L CB 0.249 42.326 42.059 0.031 0.000 1.133 114 L HN 0.885 nan 8.230 nan 0.000 0.453 115 N N 1.523 120.236 118.700 0.022 0.000 3.439 115 N HA 0.392 5.132 4.740 0.000 0.000 0.313 115 N C 0.143 175.664 175.510 0.017 0.000 1.598 115 N CA -0.255 52.806 53.050 0.017 0.000 0.830 115 N CB 0.740 39.236 38.487 0.014 0.000 1.849 115 N HN 0.293 nan 8.380 nan 0.000 0.598 116 A N -0.599 122.228 122.820 0.012 0.000 2.070 116 A HA -0.045 4.275 4.320 0.000 0.000 0.220 116 A C 1.629 179.214 177.584 0.002 0.000 1.159 116 A CA 1.107 53.149 52.037 0.008 0.000 0.656 116 A CB -0.625 18.376 19.000 0.002 0.000 0.800 116 A HN 0.580 nan 8.150 nan 0.000 0.453 117 R N -1.579 118.921 120.500 0.000 0.000 2.308 117 R HA 0.245 4.585 4.340 0.000 0.000 0.202 117 R C -0.774 175.524 176.300 -0.003 0.000 0.898 117 R CA 0.214 56.310 56.100 -0.008 0.000 1.046 117 R CB 0.715 31.011 30.300 -0.006 0.000 1.026 117 R HN 0.236 nan 8.270 nan 0.000 0.512 118 V N 1.282 121.202 119.914 0.010 0.000 2.398 118 V HA 0.606 4.727 4.120 0.000 0.000 0.282 118 V C -0.701 175.416 176.094 0.039 0.000 1.014 118 V CA -0.739 61.573 62.300 0.019 0.000 0.838 118 V CB 1.277 33.108 31.823 0.013 0.000 1.018 118 V HN 0.210 nan 8.190 nan 0.000 0.432 119 A N 3.095 125.953 122.820 0.063 0.000 2.527 119 A HA 0.966 5.286 4.320 0.000 0.000 0.293 119 A C 0.013 177.678 177.584 0.135 0.000 1.117 119 A CA -0.377 51.712 52.037 0.088 0.000 0.723 119 A CB 1.952 21.006 19.000 0.090 0.000 1.313 119 A HN 0.776 nan 8.150 nan 0.000 0.411 120 T N -1.538 113.081 114.554 0.109 0.000 2.899 120 T HA 0.585 4.935 4.350 0.000 0.000 0.284 120 T C -0.235 174.511 174.700 0.076 0.000 1.004 120 T CA -0.508 61.652 62.100 0.101 0.000 1.043 120 T CB 1.299 70.204 68.868 0.063 0.000 1.013 120 T HN 1.573 nan 8.240 nan 0.000 0.518 121 V N 1.188 121.102 119.914 -0.001 0.000 2.555 121 V HA 0.738 4.859 4.120 0.000 0.000 0.302 121 V C 0.241 176.266 176.094 -0.115 0.000 1.038 121 V CA -0.840 61.358 62.300 -0.170 0.000 0.887 121 V CB 1.096 32.573 31.823 -0.578 0.000 0.991 121 V HN 1.413 nan 8.190 nan 0.000 0.434 122 A N 6.507 129.262 122.820 -0.108 0.000 2.407 122 A HA 0.601 4.921 4.320 0.000 0.000 0.248 122 A C -0.114 177.427 177.584 -0.071 0.000 1.082 122 A CA -0.284 51.712 52.037 -0.069 0.000 0.785 122 A CB 0.134 19.101 19.000 -0.054 0.000 1.020 122 A HN 0.911 nan 8.150 nan 0.000 0.489 123 L N 1.906 123.104 121.223 -0.042 0.000 2.456 123 L HA 0.289 4.630 4.340 0.000 0.000 0.257 123 L C -1.984 174.873 176.870 -0.023 0.000 1.162 123 L CA -1.868 52.958 54.840 -0.024 0.000 0.808 123 L CB 0.589 42.645 42.059 -0.006 0.000 1.136 123 L HN 0.440 nan 8.230 nan 0.000 0.466 124 P HA 0.059 nan 4.420 nan 0.000 0.268 124 P C -0.765 176.529 177.300 -0.010 0.000 1.205 124 P CA 0.080 63.172 63.100 -0.012 0.000 0.771 124 P CB 0.725 32.425 31.700 0.000 0.000 0.858 128 c N 2.391 120.981 118.600 -0.016 0.000 2.632 128 c HA 0.746 5.316 4.570 0.000 0.000 0.415 128 c C 1.362 175.440 174.090 -0.021 0.000 1.332 128 c CA 0.292 56.611 56.329 -0.017 0.000 1.874 128 c CB -0.736 41.762 42.510 -0.019 0.000 2.596 128 c HN 1.024 nan 8.230 nan 0.000 0.590 129 A N 6.760 129.565 122.820 -0.025 0.000 2.363 129 A HA 0.646 4.966 4.320 0.000 0.000 0.270 129 A C -1.367 176.198 177.584 -0.031 0.000 1.121 129 A CA -0.755 51.264 52.037 -0.030 0.000 0.800 129 A CB -0.059 18.918 19.000 -0.039 0.000 1.052 129 A HN 0.801 nan 8.150 nan 0.000 0.493 133 G N 0.458 109.228 108.800 -0.050 0.000 2.213 133 G HA2 -0.072 3.888 3.960 0.000 0.000 0.226 133 G HA3 -0.072 3.888 3.960 0.000 0.000 0.226 133 G C 0.473 175.347 174.900 -0.044 0.000 0.992 133 G CA 0.498 45.573 45.100 -0.042 0.000 0.632 133 G HN 1.705 nan 8.290 nan 0.000 0.511 134 T N 1.679 116.202 114.554 -0.051 0.000 2.853 134 T HA 0.432 4.782 4.350 0.000 0.000 0.298 134 T C 0.338 175.000 174.700 -0.062 0.000 0.978 134 T CA 0.557 62.627 62.100 -0.049 0.000 1.152 134 T CB 1.523 70.361 68.868 -0.051 0.000 0.914 134 T HN 0.488 nan 8.240 nan 0.000 0.539 135 Q N 1.997 121.771 119.800 -0.044 0.000 2.288 135 Q HA 0.422 4.762 4.340 0.000 0.000 0.254 135 Q C -0.980 174.993 176.000 -0.045 0.000 0.932 135 Q CA -0.168 55.611 55.803 -0.040 0.000 0.902 135 Q CB 0.326 29.059 28.738 -0.008 0.000 1.203 135 Q HN 0.824 nan 8.270 nan 0.000 0.415 136 c N 2.562 121.126 118.600 -0.061 0.000 3.108 136 c HA 0.705 5.276 4.570 0.000 0.000 0.321 136 c C -1.234 172.835 174.090 -0.035 0.000 1.357 136 c CA -1.055 55.236 56.329 -0.063 0.000 1.562 136 c CB 1.214 43.651 42.510 -0.122 0.000 2.003 136 c HN 0.856 nan 8.230 nan 0.000 0.460 137 L N 1.928 123.140 121.223 -0.019 0.000 2.325 137 L HA 0.729 5.069 4.340 0.000 0.000 0.281 137 L C -0.887 175.974 176.870 -0.014 0.000 1.004 137 L CA -0.069 54.777 54.840 0.010 0.000 0.823 137 L CB 0.460 42.555 42.059 0.060 0.000 1.236 137 L HN 0.585 nan 8.230 nan 0.000 0.415 138 I N 4.126 124.671 120.570 -0.042 0.000 2.460 138 I HA 0.667 4.838 4.170 0.000 0.000 0.298 138 I C -0.175 175.900 176.117 -0.069 0.000 0.989 138 I CA -0.358 60.919 61.300 -0.039 0.000 1.173 138 I CB 1.912 39.892 38.000 -0.034 0.000 1.338 138 I HN 0.751 nan 8.210 nan 0.000 0.456 139 S N 3.131 118.791 115.700 -0.065 0.000 2.579 139 S HA 1.002 5.472 4.470 0.000 0.000 0.272 139 S C -0.547 173.943 174.600 -0.183 0.000 1.141 139 S CA -0.702 57.391 58.200 -0.179 0.000 0.843 139 S CB 2.439 65.494 63.200 -0.242 0.000 1.122 139 S HN 1.153 nan 8.310 nan 0.000 0.468 140 G N -0.351 108.247 108.800 -0.337 0.000 2.316 140 G HA2 0.379 4.340 3.960 0.000 0.000 0.296 140 G HA3 0.379 4.340 3.960 0.000 0.000 0.296 140 G C -1.497 173.174 174.900 -0.381 0.000 1.399 140 G CA -0.812 44.117 45.100 -0.285 0.000 0.833 140 G HN 0.650 nan 8.290 nan 0.000 0.565 141 W N 1.292 122.525 121.300 -0.112 0.000 3.015 141 W HA 0.410 5.071 4.660 0.000 0.000 0.429 141 W C 1.024 177.492 176.519 -0.085 0.000 0.976 141 W CA -0.155 57.058 57.345 -0.219 0.000 2.086 141 W CB 0.911 30.024 29.460 -0.577 0.000 1.125 141 W HN 0.810 nan 8.180 nan 0.000 0.721 142 G N 1.172 110.080 108.800 0.179 0.000 2.621 142 G HA2 -0.062 3.899 3.960 0.000 0.000 0.271 142 G HA3 -0.062 3.899 3.960 0.000 0.000 0.271 142 G C 0.065 175.034 174.900 0.115 0.000 1.236 142 G CA -0.422 44.787 45.100 0.180 0.000 0.958 142 G HN -0.028 nan 8.290 nan 0.000 0.512 143 N N -0.787 117.980 118.700 0.111 0.000 2.356 143 N HA -0.034 4.706 4.740 0.000 0.000 0.252 143 N C 1.537 177.083 175.510 0.061 0.000 1.241 143 N CA 0.819 53.917 53.050 0.081 0.000 0.861 143 N CB 0.900 39.436 38.487 0.081 0.000 1.075 143 N HN 0.482 nan 8.380 nan 0.000 0.461 144 T N 0.578 115.160 114.554 0.046 0.000 3.086 144 T HA 0.263 4.613 4.350 0.000 0.000 0.250 144 T C 0.680 175.401 174.700 0.036 0.000 1.074 144 T CA -0.059 62.061 62.100 0.033 0.000 0.988 144 T CB -0.200 68.680 68.868 0.021 0.000 0.988 144 T HN 0.284 nan 8.240 nan 0.000 0.530 145 L N 0.933 122.181 121.223 0.041 0.000 2.346 145 L HA 0.535 4.875 4.340 0.000 0.000 0.274 145 L C 1.412 178.310 176.870 0.046 0.000 1.007 145 L CA -0.805 54.058 54.840 0.039 0.000 0.818 145 L CB 1.984 44.063 42.059 0.034 0.000 1.284 145 L HN 0.035 nan 8.230 nan 0.000 0.424 146 S N 0.574 116.301 115.700 0.044 0.000 2.414 146 S HA 0.058 4.529 4.470 0.000 0.000 0.227 146 S C 0.672 175.300 174.600 0.047 0.000 1.022 146 S CA 0.501 58.731 58.200 0.051 0.000 0.958 146 S CB 0.209 63.438 63.200 0.048 0.000 0.797 146 S HN 0.642 nan 8.310 nan 0.000 0.493 147 S N 0.631 116.354 115.700 0.038 0.000 2.552 147 S HA 0.682 5.152 4.470 0.000 0.000 0.314 147 S C 0.112 174.731 174.600 0.031 0.000 1.099 147 S CA -0.275 57.945 58.200 0.034 0.000 1.070 147 S CB 1.190 64.407 63.200 0.028 0.000 0.998 147 S HN 0.902 nan 8.310 nan 0.000 0.474 148 G N 1.359 110.177 108.800 0.031 0.000 2.615 148 G HA2 0.019 3.979 3.960 0.000 0.000 0.218 148 G HA3 0.019 3.979 3.960 0.000 0.000 0.218 148 G C -1.086 173.833 174.900 0.031 0.000 1.339 148 G CA -0.201 44.915 45.100 0.027 0.000 0.884 148 G HN 1.367 nan 8.290 nan 0.000 0.559 149 V N 0.952 120.882 119.914 0.028 0.000 2.932 149 V HA 0.808 4.929 4.120 0.000 0.000 0.307 149 V C -0.895 175.217 176.094 0.029 0.000 1.147 149 V CA -0.076 62.243 62.300 0.032 0.000 0.951 149 V CB 1.953 33.794 31.823 0.031 0.000 1.031 149 V HN 1.467 nan 8.190 nan 0.000 0.426 150 N N 4.327 123.047 118.700 0.034 0.000 2.599 150 N HA 0.254 4.995 4.740 0.000 0.000 0.283 150 N C -1.424 174.111 175.510 0.040 0.000 1.160 150 N CA -0.438 52.631 53.050 0.031 0.000 0.869 150 N CB 1.779 40.282 38.487 0.027 0.000 1.448 150 N HN 0.687 nan 8.380 nan 0.000 0.535 151 E N 3.828 124.053 120.200 0.041 0.000 2.089 151 E HA 0.302 4.652 4.350 0.000 0.000 0.284 151 E C -2.042 174.587 176.600 0.049 0.000 1.023 151 E CA -1.463 54.971 56.400 0.056 0.000 0.819 151 E CB 1.454 31.187 29.700 0.055 0.000 1.076 151 E HN 0.487 nan 8.360 nan 0.000 0.396 152 P HA 0.153 nan 4.420 nan 0.000 0.275 152 P C -0.080 177.273 177.300 0.088 0.000 1.228 152 P CA -0.306 62.828 63.100 0.057 0.000 0.786 152 P CB 1.402 33.125 31.700 0.039 0.000 0.927 153 D N 1.034 121.462 120.400 0.048 0.000 2.137 153 D HA 0.027 4.668 4.640 0.000 0.000 0.202 153 D C 0.816 177.165 176.300 0.082 0.000 0.970 153 D CA 1.126 55.143 54.000 0.029 0.000 0.837 153 D CB 0.027 40.825 40.800 -0.003 0.000 0.981 153 D HN 0.347 nan 8.370 nan 0.000 0.475 154 L N 1.304 122.533 121.223 0.009 0.000 2.334 154 L HA 0.253 4.593 4.340 0.000 0.000 0.277 154 L C 0.047 176.796 176.870 -0.201 0.000 1.075 154 L CA -1.141 53.597 54.840 -0.170 0.000 0.804 154 L CB 1.331 43.213 42.059 -0.296 0.000 1.174 154 L HN -0.086 nan 8.230 nan 0.000 0.438 155 L N 3.266 124.241 121.223 -0.413 0.000 2.540 155 L HA 0.012 4.352 4.340 0.000 0.000 0.276 155 L C 0.008 176.578 176.870 -0.500 0.000 1.212 155 L CA 0.759 55.059 54.840 -0.900 0.000 0.893 155 L CB 0.081 41.638 42.059 -0.837 0.000 1.138 155 L HN 0.508 nan 8.230 nan 0.000 0.491 156 Q N 4.196 123.686 119.800 -0.517 0.000 2.235 156 Q HA 0.432 4.772 4.340 0.000 0.000 0.256 156 Q C -0.886 174.860 176.000 -0.423 0.000 0.951 156 Q CA -0.350 55.234 55.803 -0.365 0.000 0.890 156 Q CB 1.883 30.471 28.738 -0.250 0.000 1.279 156 Q HN 0.732 nan 8.270 nan 0.000 0.444 157 c N 1.741 119.996 118.600 -0.576 0.000 2.707 157 c HA 0.788 5.358 4.570 0.000 0.000 0.313 157 c C -0.903 172.754 174.090 -0.721 0.000 1.209 157 c CA -0.619 55.299 56.329 -0.685 0.000 1.635 157 c CB 1.635 43.605 42.510 -0.899 0.000 2.206 157 c HN 0.759 nan 8.230 nan 0.000 0.485 158 L N 2.833 123.859 121.223 -0.327 0.000 2.562 158 L HA 0.502 4.843 4.340 0.000 0.000 0.266 158 L C -1.449 175.466 176.870 0.076 0.000 0.949 158 L CA 0.151 54.958 54.840 -0.056 0.000 0.879 158 L CB 1.610 43.675 42.059 0.010 0.000 1.278 158 L HN 0.623 nan 8.230 nan 0.000 0.404 159 D N 4.949 125.479 120.400 0.217 0.000 2.280 159 D HA 0.703 5.343 4.640 0.000 0.000 0.243 159 D C -0.569 175.847 176.300 0.193 0.000 1.129 159 D CA 0.163 54.269 54.000 0.176 0.000 0.848 159 D CB 1.990 42.910 40.800 0.199 0.000 1.107 159 D HN 0.759 nan 8.370 nan 0.000 0.471 160 A N 3.772 126.614 122.820 0.038 0.000 2.594 160 A HA 0.679 4.999 4.320 0.000 0.000 0.295 160 A C -2.904 174.549 177.584 -0.219 0.000 1.071 160 A CA -1.262 50.689 52.037 -0.143 0.000 0.685 160 A CB 2.604 21.443 19.000 -0.268 0.000 1.285 160 A HN 0.258 nan 8.150 nan 0.000 0.405 161 P HA 0.517 nan 4.420 nan 0.000 0.287 161 P C -0.784 176.374 177.300 -0.237 0.000 1.270 161 P CA -0.477 62.494 63.100 -0.214 0.000 0.844 161 P CB 1.057 32.661 31.700 -0.161 0.000 1.068 162 L N 2.279 123.399 121.223 -0.171 0.000 2.410 162 L HA 0.221 4.561 4.340 0.000 0.000 0.273 162 L C 0.791 177.588 176.870 -0.121 0.000 1.152 162 L CA -0.291 54.458 54.840 -0.152 0.000 0.855 162 L CB -0.266 41.726 42.059 -0.112 0.000 1.129 162 L HN 0.240 nan 8.230 nan 0.000 0.463 163 L N 4.645 125.801 121.223 -0.111 0.000 2.379 163 L HA 0.426 4.767 4.340 0.000 0.000 0.269 163 L C -2.039 174.803 176.870 -0.047 0.000 1.084 163 L CA -1.968 52.824 54.840 -0.079 0.000 0.802 163 L CB 0.927 42.942 42.059 -0.073 0.000 1.175 163 L HN 0.344 nan 8.230 nan 0.000 0.448 164 P HA -0.006 nan 4.420 nan 0.000 0.265 164 P C -0.093 177.201 177.300 -0.010 0.000 1.193 164 P CA -0.086 63.003 63.100 -0.018 0.000 0.765 164 P CB 0.672 32.365 31.700 -0.011 0.000 0.823 165 Q N 3.773 123.568 119.800 -0.007 0.000 2.181 165 Q HA -0.214 4.126 4.340 0.000 0.000 0.205 165 Q C 1.939 177.947 176.000 0.014 0.000 0.980 165 Q CA 2.321 58.126 55.803 0.002 0.000 0.862 165 Q CB -0.897 27.843 28.738 0.003 0.000 0.905 165 Q HN 0.561 nan 8.270 nan 0.000 0.429 166 A N 0.204 123.031 122.820 0.011 0.000 1.933 166 A HA -0.187 4.133 4.320 0.000 0.000 0.218 166 A C 1.697 179.294 177.584 0.021 0.000 1.175 166 A CA 1.752 53.799 52.037 0.017 0.000 0.628 166 A CB -0.500 18.507 19.000 0.012 0.000 0.814 166 A HN 0.397 nan 8.150 nan 0.000 0.444 167 D N -0.912 119.497 120.400 0.015 0.000 2.149 167 D HA -0.101 4.539 4.640 0.000 0.000 0.201 167 D C 1.966 178.284 176.300 0.032 0.000 0.972 167 D CA 1.175 55.184 54.000 0.016 0.000 0.835 167 D CB -0.647 40.157 40.800 0.006 0.000 0.966 167 D HN 0.441 nan 8.370 nan 0.000 0.476 168 c N 1.149 119.772 118.600 0.038 0.000 2.432 168 c HA -0.147 4.423 4.570 0.000 0.000 0.277 168 c C 2.673 176.838 174.090 0.125 0.000 1.249 168 c CA 1.220 57.594 56.329 0.075 0.000 1.725 168 c CB -0.641 41.883 42.510 0.024 0.000 2.028 168 c HN 0.239 nan 8.230 nan 0.000 0.477 169 E N 1.079 121.329 120.200 0.084 0.000 2.077 169 E HA -0.075 4.275 4.350 0.000 0.000 0.193 169 E C 2.053 178.707 176.600 0.091 0.000 0.989 169 E CA 2.006 58.464 56.400 0.097 0.000 0.800 169 E CB -0.428 29.311 29.700 0.064 0.000 0.746 169 E HN 0.628 nan 8.360 nan 0.000 0.452 170 A N -0.244 122.609 122.820 0.056 0.000 1.969 170 A HA -0.102 4.218 4.320 0.000 0.000 0.218 170 A C 2.401 179.989 177.584 0.005 0.000 1.169 170 A CA 1.703 53.759 52.037 0.032 0.000 0.635 170 A CB -0.531 18.480 19.000 0.018 0.000 0.810 170 A HN 0.282 nan 8.150 nan 0.000 0.445 171 S N -1.986 113.704 115.700 -0.016 0.000 2.414 171 S HA 0.023 4.493 4.470 0.000 0.000 0.227 171 S C -0.073 174.310 174.600 -0.362 0.000 1.022 171 S CA 0.652 58.742 58.200 -0.183 0.000 0.958 171 S CB -0.239 62.835 63.200 -0.211 0.000 0.797 171 S HN 0.614 nan 8.310 nan 0.000 0.493 172 Y N 1.431 121.743 120.300 0.018 0.000 2.658 172 Y HA 0.337 4.888 4.550 0.001 0.000 0.362 172 Y C -2.760 173.211 175.900 0.118 0.000 1.017 172 Y CA -2.890 55.257 58.100 0.079 0.000 1.134 172 Y CB 0.475 38.942 38.460 0.011 0.000 1.144 172 Y HN 0.035 nan 8.280 nan 0.000 0.655 173 P HA 0.008 nan 4.420 nan 0.000 0.260 173 P C 1.061 178.456 177.300 0.159 0.000 1.185 173 P CA 1.442 64.630 63.100 0.146 0.000 0.763 173 P CB 0.784 32.542 31.700 0.097 0.000 0.776 174 G N 3.249 112.127 108.800 0.130 0.000 2.166 174 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 174 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 174 G C 0.830 175.807 174.900 0.128 0.000 0.986 174 G CA 0.135 45.301 45.100 0.108 0.000 0.683 174 G HN 0.527 nan 8.290 nan 0.000 0.527 175 K N -0.589 119.929 120.400 0.197 0.000 2.402 175 K HA 0.339 4.659 4.320 0.000 0.000 0.204 175 K C 0.717 177.465 176.600 0.247 0.000 1.056 175 K CA -0.041 56.380 56.287 0.223 0.000 1.069 175 K CB 0.978 33.702 32.500 0.374 0.000 0.888 175 K HN 0.401 nan 8.250 nan 0.000 0.546 176 I N 3.021 123.706 120.570 0.193 0.000 2.321 176 I HA 0.119 4.289 4.170 0.000 0.000 0.291 176 I C 0.894 177.070 176.117 0.098 0.000 0.998 176 I CA -0.308 61.081 61.300 0.147 0.000 1.227 176 I CB 0.925 38.980 38.000 0.093 0.000 1.368 176 I HN -0.019 nan 8.210 nan 0.000 0.466 177 T N 0.841 115.453 114.554 0.095 0.000 2.923 177 T HA 0.320 4.671 4.350 0.000 0.000 0.281 177 T C 0.686 175.414 174.700 0.045 0.000 0.995 177 T CA -0.595 61.541 62.100 0.060 0.000 0.985 177 T CB 1.510 70.410 68.868 0.054 0.000 1.114 177 T HN 0.412 nan 8.240 nan 0.000 0.548 178 D N 0.340 120.753 120.400 0.023 0.000 2.350 178 D HA -0.006 4.634 4.640 0.000 0.000 0.216 178 D C 0.973 177.277 176.300 0.005 0.000 0.968 178 D CA 0.589 54.593 54.000 0.005 0.000 0.894 178 D CB -0.171 40.620 40.800 -0.015 0.000 0.909 178 D HN 0.454 nan 8.370 nan 0.000 0.520 179 N N -0.172 118.548 118.700 0.034 0.000 2.268 179 N HA 0.122 4.863 4.740 0.000 0.000 0.204 179 N C 0.034 175.624 175.510 0.134 0.000 1.124 179 N CA 0.153 53.251 53.050 0.081 0.000 0.838 179 N CB 0.608 39.173 38.487 0.130 0.000 0.994 179 N HN 0.253 nan 8.380 nan 0.000 0.489 180 M N -0.051 119.602 119.600 0.090 0.000 2.572 180 M HA 0.443 4.923 4.480 0.000 0.000 0.299 180 M C -1.042 175.275 176.300 0.028 0.000 1.205 180 M CA -0.863 54.482 55.300 0.075 0.000 0.876 180 M CB 3.552 36.201 32.600 0.082 0.000 1.728 180 M HN -0.319 nan 8.290 nan 0.000 0.458 181 V N 1.177 121.100 119.914 0.014 0.000 2.851 181 V HA 0.477 4.598 4.120 0.000 0.000 0.307 181 V C -1.407 174.687 176.094 0.001 0.000 1.129 181 V CA -0.540 61.758 62.300 -0.003 0.000 0.932 181 V CB 1.921 33.744 31.823 0.000 0.000 1.024 181 V HN 1.050 nan 8.190 nan 0.000 0.426 182 c N 5.550 124.128 118.600 -0.036 0.000 2.452 182 c HA 0.682 5.252 4.570 0.000 0.000 0.379 182 c C 0.223 174.290 174.090 -0.039 0.000 1.275 182 c CA -0.379 55.938 56.329 -0.021 0.000 2.056 182 c CB 0.660 43.150 42.510 -0.034 0.000 2.506 182 c HN 0.686 nan 8.230 nan 0.000 0.560 183 V N 4.698 124.602 119.914 -0.017 0.000 2.443 183 V HA 0.298 4.418 4.120 0.000 0.000 0.272 183 V C -0.698 175.280 176.094 -0.193 0.000 1.002 183 V CA -0.247 61.908 62.300 -0.241 0.000 0.840 183 V CB -0.141 31.300 31.823 -0.636 0.000 1.042 183 V HN 0.684 nan 8.190 nan 0.000 0.446 184 F N 3.079 123.044 119.950 0.026 0.000 2.404 184 F HA 0.452 4.981 4.527 0.003 0.000 0.345 184 F C 1.363 177.173 175.800 0.016 0.000 1.110 184 F CA -0.689 57.322 58.000 0.018 0.000 1.130 184 F CB 1.155 40.166 39.000 0.018 0.000 1.129 184 F HN 0.245 nan 8.300 nan 0.000 0.500 185 L N 2.094 123.406 121.223 0.149 0.000 2.275 185 L HA -0.134 4.206 4.340 0.000 0.000 0.215 185 L C 2.334 179.258 176.870 0.090 0.000 1.119 185 L CA 0.943 55.834 54.840 0.085 0.000 0.790 185 L CB -0.378 41.712 42.059 0.052 0.000 0.919 185 L HN 0.695 nan 8.230 nan 0.000 0.443 186 E N 1.059 121.333 120.200 0.124 0.000 2.502 186 E HA 0.058 4.409 4.350 0.000 0.000 0.194 186 E C 0.784 177.429 176.600 0.076 0.000 1.062 186 E CA 0.664 57.111 56.400 0.079 0.000 0.867 186 E CB 0.010 29.743 29.700 0.056 0.000 0.888 186 E HN 0.260 nan 8.360 nan 0.000 0.510 187 G N 2.228 111.105 108.800 0.129 0.000 3.129 187 G HA2 -0.280 3.681 3.960 0.000 0.000 0.686 187 G HA3 -0.280 3.681 3.960 0.000 0.000 0.686 187 G C -0.664 174.282 174.900 0.077 0.000 0.989 187 G CA 0.016 45.187 45.100 0.119 0.000 0.810 187 G HN 0.269 nan 8.290 nan 0.000 0.539 188 K N 0.647 121.091 120.400 0.072 0.000 6.677 188 K HA -0.074 4.247 4.320 0.000 0.000 0.638 188 K C -0.129 176.625 176.600 0.256 0.000 2.505 188 K CA 1.740 58.110 56.287 0.137 0.000 1.869 188 K CB 0.003 32.559 32.500 0.093 0.000 1.896 188 K HN 1.049 nan 8.250 nan 0.000 0.278 189 D N -0.689 119.821 120.400 0.184 0.000 2.764 189 D HA 0.200 4.840 4.640 0.000 0.000 0.293 189 D C -1.224 175.158 176.300 0.136 0.000 1.287 189 D CA 0.045 54.150 54.000 0.175 0.000 0.768 189 D CB 1.199 42.086 40.800 0.145 0.000 1.288 189 D HN 0.388 nan 8.370 nan 0.000 0.426 190 S N -0.490 115.298 115.700 0.147 0.000 2.672 190 S HA 0.788 5.258 4.470 0.000 0.000 0.276 190 S C 0.040 174.690 174.600 0.084 0.000 1.207 190 S CA -0.474 57.796 58.200 0.118 0.000 1.002 190 S CB 1.618 64.911 63.200 0.155 0.000 0.998 190 S HN 0.663 nan 8.310 nan 0.000 0.542 191 c N 0.127 118.780 118.600 0.088 0.000 3.335 191 c HA 0.549 5.119 4.570 0.000 0.000 0.356 191 c C -1.233 172.929 174.090 0.119 0.000 1.570 191 c CA -0.520 55.866 56.329 0.095 0.000 1.271 191 c CB 1.101 43.664 42.510 0.089 0.000 1.873 191 c HN 1.006 nan 8.230 nan 0.000 0.439 192 Q N 0.711 120.586 119.800 0.126 0.000 2.247 192 Q HA 0.421 4.761 4.340 0.000 0.000 0.288 192 Q C 0.884 176.990 176.000 0.178 0.000 1.079 192 Q CA 1.980 57.875 55.803 0.152 0.000 0.932 192 Q CB 0.180 29.000 28.738 0.137 0.000 1.133 192 Q HN 1.389 nan 8.270 nan 0.000 0.377 193 G N 2.635 111.561 108.800 0.211 0.000 2.231 193 G HA2 -0.197 3.764 3.960 0.000 0.000 0.206 193 G HA3 -0.197 3.764 3.960 0.000 0.000 0.206 193 G C 0.456 175.546 174.900 0.316 0.000 0.996 193 G CA 0.080 45.350 45.100 0.283 0.000 0.645 193 G HN 0.603 nan 8.290 nan 0.000 0.498 194 D N 0.955 121.483 120.400 0.213 0.000 2.327 194 D HA 0.389 5.029 4.640 0.000 0.000 0.205 194 D C 1.822 178.203 176.300 0.134 0.000 0.989 194 D CA 0.851 54.956 54.000 0.175 0.000 0.873 194 D CB 0.052 40.928 40.800 0.127 0.000 0.955 194 D HN 0.825 nan 8.370 nan 0.000 0.515 195 A N 0.165 123.063 122.820 0.130 0.000 2.587 195 A HA 0.333 4.653 4.320 0.000 0.000 0.233 195 A C 1.632 179.210 177.584 -0.011 0.000 1.049 195 A CA 1.175 53.266 52.037 0.090 0.000 0.754 195 A CB -0.126 18.970 19.000 0.160 0.000 0.977 195 A HN 0.408 nan 8.150 nan 0.000 0.509 196 G N 1.332 110.121 108.800 -0.019 0.000 2.253 196 G HA2 -0.022 3.938 3.960 0.000 0.000 0.251 196 G HA3 -0.022 3.938 3.960 0.000 0.000 0.251 196 G C 1.104 176.026 174.900 0.038 0.000 0.998 196 G CA 0.624 45.704 45.100 -0.034 0.000 0.621 196 G HN 2.095 nan 8.290 nan 0.000 0.524 197 G N 0.982 109.828 108.800 0.077 0.000 2.634 197 G HA2 0.557 4.518 3.960 0.000 0.000 0.255 197 G HA3 0.557 4.518 3.960 0.000 0.000 0.255 197 G C -1.787 173.188 174.900 0.126 0.000 1.205 197 G CA -0.096 45.068 45.100 0.106 0.000 0.884 197 G HN 0.394 nan 8.290 nan 0.000 0.549 198 P HA 0.330 nan 4.420 nan 0.000 0.282 198 P C -0.871 176.479 177.300 0.084 0.000 1.249 198 P CA -0.407 62.774 63.100 0.134 0.000 0.806 198 P CB 1.921 33.779 31.700 0.262 0.000 0.984 199 V N 3.483 123.407 119.914 0.016 0.000 2.398 199 V HA 0.177 4.298 4.120 0.000 0.000 0.282 199 V C 0.097 176.146 176.094 -0.076 0.000 1.014 199 V CA -0.613 61.637 62.300 -0.082 0.000 0.838 199 V CB 1.771 33.461 31.823 -0.222 0.000 1.018 199 V HN 0.270 nan 8.190 nan 0.000 0.432 200 V N 3.904 123.785 119.914 -0.055 0.000 2.398 200 V HA 0.474 4.594 4.120 0.000 0.000 0.286 200 V C -0.158 175.899 176.094 -0.062 0.000 1.026 200 V CA -0.351 61.897 62.300 -0.087 0.000 0.868 200 V CB 1.688 33.432 31.823 -0.131 0.000 0.982 200 V HN 0.944 nan 8.190 nan 0.000 0.443 201 c N 4.675 123.232 118.600 -0.071 0.000 2.364 201 c HA 0.490 5.060 4.570 0.000 0.000 0.324 201 c C 0.514 174.577 174.090 -0.046 0.000 1.234 201 c CA -1.197 55.100 56.329 -0.054 0.000 1.417 201 c CB 0.330 42.802 42.510 -0.063 0.000 2.101 201 c HN 0.962 nan 8.230 nan 0.000 0.466 202 N N 1.843 120.525 118.700 -0.030 0.000 2.725 202 N HA -0.190 4.550 4.740 0.000 0.000 0.251 202 N C 1.059 176.550 175.510 -0.032 0.000 1.031 202 N CA 1.755 54.791 53.050 -0.024 0.000 0.720 202 N CB -1.194 37.279 38.487 -0.023 0.000 0.930 202 N HN 1.681 nan 8.380 nan 0.000 0.543 203 G N -1.292 107.484 108.800 -0.040 0.000 2.168 203 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 203 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 203 G C 0.014 174.854 174.900 -0.101 0.000 0.977 203 G CA 1.075 46.139 45.100 -0.061 0.000 0.659 203 G HN 0.626 nan 8.290 nan 0.000 0.533 210 Q N 1.877 121.649 119.800 -0.048 0.000 2.402 210 Q HA 0.469 4.809 4.340 0.000 0.000 0.206 210 Q C 0.655 176.654 176.000 -0.003 0.000 0.919 210 Q CA 0.848 56.636 55.803 -0.025 0.000 0.923 210 Q CB 1.513 30.222 28.738 -0.050 0.000 1.048 210 Q HN 0.737 nan 8.270 nan 0.000 0.515 211 G N 0.095 108.889 108.800 -0.010 0.000 2.690 211 G HA2 0.665 4.626 3.960 0.000 0.000 0.291 211 G HA3 0.665 4.626 3.960 0.000 0.000 0.291 211 G C -1.372 173.590 174.900 0.103 0.000 1.403 211 G CA -0.566 44.559 45.100 0.043 0.000 0.864 211 G HN 0.022 nan 8.290 nan 0.000 0.480 212 I N 0.865 121.548 120.570 0.189 0.000 2.466 212 I HA 0.242 4.413 4.170 0.000 0.000 0.289 212 I C 0.031 176.309 176.117 0.268 0.000 1.026 212 I CA -1.061 60.347 61.300 0.181 0.000 1.078 212 I CB 2.363 40.419 38.000 0.093 0.000 1.249 212 I HN 0.158 nan 8.210 nan 0.000 0.429 213 V N 5.234 125.305 119.914 0.262 0.000 2.509 213 V HA -0.037 4.084 4.120 0.000 0.000 0.297 213 V C 0.778 176.882 176.094 0.016 0.000 1.014 213 V CA 0.836 63.190 62.300 0.090 0.000 1.127 213 V CB 0.745 32.645 31.823 0.128 0.000 0.925 213 V HN 0.977 nan 8.190 nan 0.000 0.480 214 S N 4.837 120.453 115.700 -0.140 0.000 3.414 214 S HA 0.390 4.860 4.470 0.000 0.000 0.193 214 S C -0.120 174.602 174.600 0.204 0.000 0.825 214 S CA 0.007 58.298 58.200 0.152 0.000 0.837 214 S CB 0.579 63.891 63.200 0.186 0.000 0.940 214 S HN 0.876 nan 8.310 nan 0.000 0.639 215 W N 0.303 121.466 121.300 -0.227 0.000 2.961 215 W HA 0.679 5.339 4.660 0.001 0.000 0.368 215 W C -0.472 175.896 176.519 -0.252 0.000 1.213 215 W CA -0.502 56.722 57.345 -0.203 0.000 1.173 215 W CB 0.389 29.740 29.460 -0.181 0.000 1.487 215 W HN 0.719 nan 8.180 nan 0.000 0.585 216 G N -0.129 108.750 108.800 0.131 0.000 2.355 216 G HA2 0.441 4.401 3.960 0.000 0.000 0.296 216 G HA3 0.441 4.401 3.960 0.000 0.000 0.296 216 G C -2.429 172.692 174.900 0.368 0.000 1.507 216 G CA -0.920 44.164 45.100 -0.028 0.000 0.823 216 G HN 0.432 nan 8.290 nan 0.000 0.569 220 c N 0.790 119.458 118.600 0.113 0.000 3.206 220 c HA 0.768 5.338 4.570 0.000 0.000 0.206 220 c C -0.442 173.702 174.090 0.091 0.000 1.836 220 c CA -0.382 56.006 56.329 0.099 0.000 1.382 220 c CB -2.154 40.410 42.510 0.089 0.000 2.405 220 c HN 0.598 nan 8.230 nan 0.000 0.516 221 L N 1.227 122.499 121.223 0.082 0.000 3.733 221 L HA 0.226 4.566 4.340 0.000 0.000 0.246 221 L C -2.675 174.228 176.870 0.055 0.000 1.003 221 L CA -0.871 54.009 54.840 0.066 0.000 1.051 221 L CB 1.608 43.711 42.059 0.073 0.000 1.704 221 L HN -0.045 nan 8.230 nan 0.000 0.456 222 P HA 0.060 nan 4.420 nan 0.000 0.268 222 P C 0.007 177.313 177.300 0.010 0.000 1.205 222 P CA 0.540 63.661 63.100 0.035 0.000 0.771 222 P CB 0.928 32.645 31.700 0.027 0.000 0.858 223 D N 1.225 121.624 120.400 -0.001 0.000 3.079 223 D HA -0.189 4.451 4.640 0.000 0.000 0.214 223 D C -0.720 175.496 176.300 -0.139 0.000 1.145 223 D CA 1.346 55.317 54.000 -0.049 0.000 0.958 223 D CB -2.036 38.737 40.800 -0.045 0.000 1.117 223 D HN 0.559 nan 8.370 nan 0.000 0.416 224 N N 0.069 118.711 118.700 -0.097 0.000 2.687 224 N HA 0.247 4.987 4.740 0.000 0.000 0.275 224 N C -2.775 172.760 175.510 0.041 0.000 1.789 224 N CA -0.926 52.019 53.050 -0.176 0.000 0.806 224 N CB 1.584 39.997 38.487 -0.123 0.000 1.256 224 N HN 0.085 nan 8.380 nan 0.000 0.500 225 P HA 0.122 nan 4.420 nan 0.000 0.272 225 P C 0.547 177.889 177.300 0.072 0.000 1.230 225 P CA -0.033 63.124 63.100 0.096 0.000 0.788 225 P CB 0.722 32.457 31.700 0.059 0.000 0.949 226 G N 0.449 109.270 108.800 0.036 0.000 2.491 226 G HA2 0.338 4.298 3.960 0.000 0.000 0.238 226 G HA3 0.338 4.298 3.960 0.000 0.000 0.238 226 G C -0.399 174.286 174.900 -0.359 0.000 1.277 226 G CA -0.342 44.647 45.100 -0.185 0.000 0.851 226 G HN 0.352 nan 8.290 nan 0.000 0.573 227 V N 1.952 121.329 119.914 -0.895 0.000 2.483 227 V HA 0.486 4.606 4.120 0.000 0.000 0.295 227 V C -0.842 174.736 176.094 -0.861 0.000 1.035 227 V CA -0.594 61.129 62.300 -0.961 0.000 0.896 227 V CB 0.980 31.642 31.823 -1.936 0.000 0.986 227 V HN 0.617 nan 8.190 nan 0.000 0.447 228 Y N 0.531 120.655 120.300 -0.292 0.000 2.536 228 Y HA 0.483 5.033 4.550 -0.000 0.000 0.347 228 Y C 0.723 176.604 175.900 -0.032 0.000 1.000 228 Y CA -0.944 57.087 58.100 -0.117 0.000 1.051 228 Y CB 1.816 40.223 38.460 -0.088 0.000 1.259 228 Y HN 0.533 nan 8.280 nan 0.000 0.468 229 T N 2.449 117.102 114.554 0.165 0.000 2.834 229 T HA 0.063 4.413 4.350 0.000 0.000 0.298 229 T C 0.061 174.865 174.700 0.173 0.000 0.966 229 T CA -0.458 61.731 62.100 0.149 0.000 1.141 229 T CB 0.088 68.998 68.868 0.069 0.000 0.905 229 T HN 0.369 nan 8.240 nan 0.000 0.535 230 K N 4.069 124.590 120.400 0.201 0.000 2.171 230 K HA 0.176 4.496 4.320 0.000 0.000 0.274 230 K C 1.081 177.831 176.600 0.251 0.000 1.110 230 K CA -0.330 56.055 56.287 0.163 0.000 0.952 230 K CB -0.105 32.454 32.500 0.099 0.000 1.309 230 K HN 0.396 nan 8.250 nan 0.000 0.414 231 V N 3.291 123.330 119.914 0.208 0.000 2.469 231 V HA -0.357 3.763 4.120 0.000 0.000 0.251 231 V C 2.325 178.546 176.094 0.212 0.000 1.064 231 V CA 1.911 64.363 62.300 0.254 0.000 1.066 231 V CB -1.089 30.817 31.823 0.138 0.000 0.667 231 V HN 0.997 nan 8.190 nan 0.000 0.461 232 c N 0.333 118.992 118.600 0.100 0.000 2.409 232 c HA -0.067 4.503 4.570 0.000 0.000 0.288 232 c C 2.135 176.219 174.090 -0.009 0.000 1.395 232 c CA 0.646 56.999 56.329 0.040 0.000 1.792 232 c CB -1.697 40.818 42.510 0.008 0.000 1.847 232 c HN 0.579 nan 8.230 nan 0.000 0.534 233 N N -0.247 118.403 118.700 -0.084 0.000 2.412 233 N HA 0.098 4.839 4.740 0.000 0.000 0.184 233 N C 0.455 175.677 175.510 -0.480 0.000 1.101 233 N CA 0.767 53.618 53.050 -0.332 0.000 0.881 233 N CB -0.272 37.883 38.487 -0.553 0.000 0.969 233 N HN 0.769 nan 8.380 nan 0.000 0.459 234 Y N -1.135 119.222 120.300 0.095 0.000 2.612 234 Y HA 0.274 4.824 4.550 0.000 0.000 0.250 234 Y C 1.690 177.718 175.900 0.214 0.000 1.175 234 Y CA -0.304 57.916 58.100 0.200 0.000 1.205 234 Y CB 0.210 38.815 38.460 0.241 0.000 1.201 234 Y HN -0.212 nan 8.280 nan 0.000 0.532 235 V N 0.067 120.104 119.914 0.205 0.000 2.332 235 V HA -0.290 3.830 4.120 0.000 0.000 0.248 235 V C 1.754 177.907 176.094 0.099 0.000 1.055 235 V CA 2.251 64.626 62.300 0.126 0.000 1.038 235 V CB -0.201 31.657 31.823 0.059 0.000 0.651 235 V HN 0.401 nan 8.190 nan 0.000 0.450 236 D N -1.362 119.102 120.400 0.108 0.000 2.117 236 D HA -0.202 4.438 4.640 0.000 0.000 0.198 236 D C 1.776 178.143 176.300 0.111 0.000 0.982 236 D CA 1.410 55.457 54.000 0.079 0.000 0.828 236 D CB -0.230 40.614 40.800 0.073 0.000 0.967 236 D HN 0.663 nan 8.370 nan 0.000 0.464 237 W N 1.908 123.247 121.300 0.064 0.000 2.358 237 W HA -0.103 4.557 4.660 0.000 0.000 0.303 237 W C 2.087 178.615 176.519 0.014 0.000 1.208 237 W CA 1.045 58.435 57.345 0.075 0.000 1.274 237 W CB -0.461 29.133 29.460 0.223 0.000 1.138 237 W HN -0.148 nan 8.180 nan 0.000 0.515 238 I N 0.504 121.041 120.570 -0.054 0.000 2.142 238 I HA -0.380 3.790 4.170 0.000 0.000 0.240 238 I C 2.567 178.427 176.117 -0.429 0.000 1.078 238 I CA 1.851 62.946 61.300 -0.343 0.000 1.343 238 I CB -0.807 37.158 38.000 -0.057 0.000 1.046 238 I HN 0.092 nan 8.210 nan 0.000 0.405 239 Q N 0.387 120.039 119.800 -0.247 0.000 2.084 239 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 239 Q C 1.828 177.660 176.000 -0.280 0.000 0.978 239 Q CA 1.575 57.233 55.803 -0.243 0.000 0.844 239 Q CB -0.147 28.512 28.738 -0.131 0.000 0.898 239 Q HN 0.480 nan 8.270 nan 0.000 0.426 240 D N -0.147 120.104 120.400 -0.249 0.000 2.117 240 D HA -0.103 4.537 4.640 0.000 0.000 0.197 240 D C 1.858 177.962 176.300 -0.326 0.000 0.987 240 D CA 1.392 55.258 54.000 -0.223 0.000 0.829 240 D CB -0.290 40.428 40.800 -0.137 0.000 0.961 240 D HN 0.173 nan 8.370 nan 0.000 0.460 241 T N 0.998 115.227 114.554 -0.541 0.000 2.777 241 T HA -0.038 4.312 4.350 0.000 0.000 0.266 241 T C 2.232 176.564 174.700 -0.615 0.000 1.040 241 T CA 0.481 62.213 62.100 -0.613 0.000 1.141 241 T CB -0.135 68.128 68.868 -1.009 0.000 0.868 241 T HN 0.142 nan 8.240 nan 0.000 0.444 242 I N 1.397 121.465 120.570 -0.836 0.000 2.179 242 I HA -0.187 3.983 4.170 0.000 0.000 0.242 242 I C 2.930 178.790 176.117 -0.428 0.000 1.088 242 I CA 1.197 61.866 61.300 -1.051 0.000 1.357 242 I CB -0.483 36.857 38.000 -1.100 0.000 1.051 242 I HN 0.191 nan 8.210 nan 0.000 0.409 243 A N 0.500 123.137 122.820 -0.304 0.000 2.019 243 A HA -0.090 4.230 4.320 0.000 0.000 0.219 243 A C 2.324 179.856 177.584 -0.088 0.000 1.164 243 A CA 1.803 53.750 52.037 -0.150 0.000 0.644 243 A CB -0.585 18.337 19.000 -0.131 0.000 0.805 243 A HN 0.464 nan 8.150 nan 0.000 0.449 244 A N -1.238 121.517 122.820 -0.109 0.000 2.238 244 A HA 0.232 4.552 4.320 0.000 0.000 0.210 244 A C 0.800 178.391 177.584 0.012 0.000 1.179 244 A CA -0.036 51.972 52.037 -0.048 0.000 0.827 244 A CB -0.041 18.920 19.000 -0.064 0.000 0.856 244 A HN 0.526 nan 8.150 nan 0.000 0.488 245 N N 0.000 118.737 118.700 0.062 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.170 53.050 0.201 0.000 0.885 245 N CB 0.000 38.683 38.487 0.327 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667