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 1ylc_1_A 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 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.312 61.300 0.019 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 17 V N 4.007 123.951 119.914 0.050 0.000 2.439 17 V HA 0.689 4.809 4.120 0.000 0.000 0.282 17 V C 1.229 177.352 176.094 0.049 0.000 1.039 17 V CA 0.516 62.846 62.300 0.050 0.000 0.913 17 V CB 1.260 33.120 31.823 0.062 0.000 0.983 17 V HN 1.143 nan 8.190 nan 0.000 0.460 18 G N 3.351 112.172 108.800 0.037 0.000 2.153 18 G HA2 -0.159 3.801 3.960 0.000 0.000 0.252 18 G HA3 -0.159 3.801 3.960 0.000 0.000 0.252 18 G C 0.503 175.436 174.900 0.056 0.000 0.994 18 G CA 0.286 45.406 45.100 0.033 0.000 0.698 18 G HN 1.306 nan 8.290 nan 0.000 0.521 19 G N -0.718 108.108 108.800 0.043 0.000 2.641 19 G HA2 0.846 4.806 3.960 0.000 0.000 0.239 19 G HA3 0.846 4.806 3.960 0.000 0.000 0.239 19 G C -0.307 174.655 174.900 0.103 0.000 1.402 19 G CA -0.409 44.711 45.100 0.035 0.000 1.046 19 G HN 1.301 nan 8.290 nan 0.000 0.565 20 Y N -3.370 116.924 120.300 -0.010 0.000 2.588 20 Y HA 0.663 5.213 4.550 0.000 0.000 0.343 20 Y C -0.187 175.701 175.900 -0.020 0.000 1.065 20 Y CA -1.354 56.739 58.100 -0.012 0.000 1.038 20 Y CB 0.676 39.131 38.460 -0.008 0.000 1.297 20 Y HN 0.406 nan 8.280 nan 0.000 0.467 21 T N 2.557 117.169 114.554 0.096 0.000 2.799 21 T HA 0.185 4.535 4.350 0.000 0.000 0.296 21 T C -0.077 174.677 174.700 0.091 0.000 0.947 21 T CA -0.251 61.868 62.100 0.031 0.000 1.141 21 T CB -0.512 68.401 68.868 0.076 0.000 0.891 21 T HN 0.753 nan 8.240 nan 0.000 0.533 22 c N 4.037 122.621 118.600 -0.027 0.000 2.679 22 c HA 0.151 4.721 4.570 0.000 0.000 0.417 22 c C 1.233 175.377 174.090 0.089 0.000 1.302 22 c CA -0.743 55.591 56.329 0.007 0.000 1.973 22 c CB -0.505 41.946 42.510 -0.099 0.000 2.715 22 c HN 0.804 nan 8.230 nan 0.000 0.628 23 Q N 1.560 121.387 119.800 0.047 0.000 2.337 23 Q HA 0.039 4.379 4.340 0.000 0.000 0.270 23 Q C 0.293 176.176 176.000 -0.195 0.000 1.002 23 Q CA 0.077 55.863 55.803 -0.029 0.000 0.888 23 Q CB 0.466 29.197 28.738 -0.011 0.000 1.222 23 Q HN 0.785 nan 8.270 nan 0.000 0.400 24 E N 3.400 123.378 120.200 -0.370 0.000 2.729 24 E HA -0.227 4.123 4.350 0.000 0.000 0.246 24 E C -0.673 175.727 176.600 -0.332 0.000 0.984 24 E CA 0.737 56.740 56.400 -0.663 0.000 0.951 24 E CB -0.188 29.231 29.700 -0.469 0.000 0.914 24 E HN 0.842 nan 8.360 nan 0.000 0.509 25 N N 2.154 120.676 118.700 -0.295 0.000 2.747 25 N HA -0.252 4.488 4.740 0.000 0.000 0.249 25 N C 0.243 175.680 175.510 -0.122 0.000 1.107 25 N CA 0.753 53.715 53.050 -0.147 0.000 0.707 25 N CB -1.126 37.304 38.487 -0.096 0.000 1.054 25 N HN 0.491 nan 8.380 nan 0.000 0.555 26 S N -2.095 113.525 115.700 -0.132 0.000 2.558 26 S HA 0.215 4.685 4.470 0.000 0.000 0.217 26 S C 0.525 175.046 174.600 -0.132 0.000 0.975 26 S CA 0.103 58.248 58.200 -0.091 0.000 0.912 26 S CB 0.680 63.847 63.200 -0.055 0.000 0.776 26 S HN 0.136 nan 8.310 nan 0.000 0.526 27 V N 3.349 123.114 119.914 -0.247 0.000 2.361 27 V HA 0.341 4.461 4.120 0.000 0.000 0.252 27 V C -1.776 173.980 176.094 -0.564 0.000 0.986 27 V CA -1.404 60.568 62.300 -0.547 0.000 1.033 27 V CB 0.950 32.460 31.823 -0.522 0.000 1.282 27 V HN 0.219 nan 8.190 nan 0.000 0.514 28 P HA -0.130 nan 4.420 nan 0.000 0.230 28 P C 1.019 178.262 177.300 -0.094 0.000 1.158 28 P CA 1.111 64.119 63.100 -0.154 0.000 0.769 28 P CB 0.089 31.774 31.700 -0.025 0.000 0.807 29 Y N -1.272 119.034 120.300 0.010 0.000 2.523 29 Y HA 0.341 4.891 4.550 0.000 0.000 0.279 29 Y C 1.262 177.178 175.900 0.026 0.000 1.139 29 Y CA -0.980 57.130 58.100 0.017 0.000 1.296 29 Y CB -1.361 37.106 38.460 0.012 0.000 1.045 29 Y HN -0.141 nan 8.280 nan 0.000 0.538 30 Q N 2.762 122.437 119.800 -0.208 0.000 2.313 30 Q HA 0.404 4.744 4.340 0.000 0.000 0.266 30 Q C -0.417 175.632 176.000 0.082 0.000 0.989 30 Q CA -0.300 55.466 55.803 -0.061 0.000 0.890 30 Q CB 1.166 29.765 28.738 -0.231 0.000 1.200 30 Q HN 0.355 nan 8.270 nan 0.000 0.396 31 V N 0.650 120.651 119.914 0.146 0.000 3.074 31 V HA 0.862 4.982 4.120 0.000 0.000 0.314 31 V C -0.780 175.443 176.094 0.214 0.000 1.117 31 V CA -0.698 61.684 62.300 0.137 0.000 1.014 31 V CB 2.072 33.924 31.823 0.049 0.000 1.057 31 V HN 0.726 nan 8.190 nan 0.000 0.438 32 S N 1.992 117.737 115.700 0.075 0.000 2.473 32 S HA 0.761 5.231 4.470 0.000 0.000 0.307 32 S C -1.074 173.448 174.600 -0.129 0.000 1.094 32 S CA -0.545 57.675 58.200 0.033 0.000 1.070 32 S CB 1.004 64.070 63.200 -0.224 0.000 1.019 32 S HN 0.743 nan 8.310 nan 0.000 0.480 33 L N 5.506 126.544 121.223 -0.308 0.000 2.275 33 L HA 0.577 4.917 4.340 0.000 0.000 0.288 33 L C 0.562 177.110 176.870 -0.536 0.000 1.046 33 L CA 0.079 54.616 54.840 -0.505 0.000 0.805 33 L CB 1.063 42.606 42.059 -0.860 0.000 1.193 33 L HN 0.732 nan 8.230 nan 0.000 0.426 38 G N 0.744 109.486 108.800 -0.096 0.000 3.006 38 G HA2 0.034 3.994 3.960 0.000 0.000 0.195 38 G HA3 0.034 3.994 3.960 0.000 0.000 0.195 38 G C -0.438 174.551 174.900 0.148 0.000 1.034 38 G CA 0.334 45.446 45.100 0.020 0.000 0.807 38 G HN 1.237 nan 8.290 nan 0.000 0.469 39 Y N -0.825 119.527 120.300 0.086 0.000 2.638 39 Y HA 0.794 5.344 4.550 0.000 0.000 0.335 39 Y C -0.384 175.613 175.900 0.160 0.000 1.155 39 Y CA -1.612 56.547 58.100 0.098 0.000 1.046 39 Y CB 0.342 38.850 38.460 0.082 0.000 1.303 39 Y HN 0.307 nan 8.280 nan 0.000 0.460 40 H N 2.063 121.248 119.070 0.192 0.000 2.848 40 H HA 0.250 4.806 4.556 0.000 0.000 0.317 40 H C -0.153 175.320 175.328 0.242 0.000 1.046 40 H CA 0.211 56.293 56.048 0.056 0.000 1.470 40 H CB 0.509 30.228 29.762 -0.071 0.000 1.483 40 H HN 0.680 nan 8.280 nan 0.000 0.548 41 F N 1.145 120.771 119.950 -0.541 0.000 2.819 41 F HA 0.435 4.962 4.527 0.000 0.000 0.325 41 F C -0.443 175.145 175.800 -0.354 0.000 1.041 41 F CA -0.690 57.126 58.000 -0.307 0.000 1.184 41 F CB 0.085 38.947 39.000 -0.229 0.000 1.019 41 F HN 0.459 nan 8.300 nan 0.000 0.590 42 c N 0.548 118.481 118.600 -1.113 0.000 3.311 42 c HA 0.779 5.349 4.570 0.000 0.000 0.325 42 c C 0.636 174.471 174.090 -0.424 0.000 1.352 42 c CA -0.508 55.440 56.329 -0.635 0.000 1.308 42 c CB 1.177 43.318 42.510 -0.614 0.000 1.619 42 c HN 0.703 nan 8.230 nan 0.000 0.469 43 G N -0.208 108.538 108.800 -0.091 0.000 2.642 43 G HA2 0.850 4.810 3.960 0.000 0.000 0.291 43 G HA3 0.850 4.810 3.960 0.000 0.000 0.291 43 G C -0.306 174.590 174.900 -0.007 0.000 1.345 43 G CA 0.124 45.272 45.100 0.080 0.000 1.043 43 G HN 1.496 nan 8.290 nan 0.000 0.528 44 G N -1.997 106.838 108.800 0.058 0.000 2.451 44 G HA2 0.521 4.481 3.960 0.000 0.000 0.292 44 G HA3 0.521 4.481 3.960 0.000 0.000 0.292 44 G C -1.398 173.564 174.900 0.104 0.000 1.427 44 G CA -0.268 44.861 45.100 0.050 0.000 0.792 44 G HN 0.946 nan 8.290 nan 0.000 0.498 45 S N -0.725 115.042 115.700 0.112 0.000 2.538 45 S HA 0.563 5.033 4.470 0.000 0.000 0.288 45 S C -0.887 173.795 174.600 0.137 0.000 1.108 45 S CA -0.526 57.772 58.200 0.163 0.000 0.971 45 S CB 1.807 65.097 63.200 0.149 0.000 1.041 45 S HN 0.798 nan 8.310 nan 0.000 0.483 46 L N 4.614 125.933 121.223 0.159 0.000 2.315 46 L HA 0.460 4.800 4.340 0.000 0.000 0.283 46 L C 0.614 177.552 176.870 0.114 0.000 1.089 46 L CA 0.124 55.043 54.840 0.130 0.000 0.833 46 L CB 0.113 42.245 42.059 0.122 0.000 1.170 46 L HN 0.827 nan 8.230 nan 0.000 0.442 47 I N 1.179 121.813 120.570 0.108 0.000 3.708 47 I HA 0.390 4.560 4.170 0.000 0.000 0.302 47 I C -0.007 176.152 176.117 0.070 0.000 1.255 47 I CA -0.146 61.195 61.300 0.069 0.000 1.362 47 I CB -0.079 37.949 38.000 0.046 0.000 1.100 47 I HN 0.695 nan 8.210 nan 0.000 0.434 48 N N -0.215 118.554 118.700 0.115 0.000 3.020 48 N HA 0.100 4.840 4.740 0.000 0.000 0.248 48 N C -0.072 175.513 175.510 0.125 0.000 1.480 48 N CA -0.143 52.975 53.050 0.113 0.000 0.874 48 N CB 0.394 38.952 38.487 0.118 0.000 1.433 48 N HN -0.021 nan 8.380 nan 0.000 0.530 49 D N -1.159 119.301 120.400 0.101 0.000 2.351 49 D HA -0.179 4.461 4.640 0.000 0.000 0.216 49 D C 0.444 176.778 176.300 0.057 0.000 0.968 49 D CA 1.411 55.455 54.000 0.073 0.000 0.899 49 D CB -0.062 40.770 40.800 0.053 0.000 0.907 49 D HN 0.677 nan 8.370 nan 0.000 0.514 50 Q N -1.819 118.038 119.800 0.094 0.000 2.157 50 Q HA 0.159 4.499 4.340 0.000 0.000 0.235 50 Q C -0.596 175.293 176.000 -0.185 0.000 0.803 50 Q CA -0.227 55.549 55.803 -0.046 0.000 0.967 50 Q CB 0.887 29.580 28.738 -0.075 0.000 1.150 50 Q HN 0.219 nan 8.270 nan 0.000 0.482 51 W N 0.499 121.794 121.300 -0.007 0.000 2.819 51 W HA 0.556 5.216 4.660 0.000 0.000 0.337 51 W C -0.653 175.866 176.519 -0.000 0.000 1.077 51 W CA -0.585 56.753 57.345 -0.011 0.000 1.226 51 W CB 1.433 30.877 29.460 -0.027 0.000 1.419 51 W HN -0.360 nan 8.180 nan 0.000 0.502 52 V N 3.390 123.448 119.914 0.241 0.000 2.680 52 V HA 0.569 4.689 4.120 0.000 0.000 0.309 52 V C -0.927 175.269 176.094 0.171 0.000 1.052 52 V CA -1.201 61.191 62.300 0.154 0.000 0.908 52 V CB 1.922 33.788 31.823 0.072 0.000 1.001 52 V HN 0.321 nan 8.190 nan 0.000 0.431 53 V N 4.029 124.020 119.914 0.129 0.000 2.459 53 V HA 0.874 4.994 4.120 0.000 0.000 0.295 53 V C -0.104 176.032 176.094 0.071 0.000 1.029 53 V CA 0.469 62.837 62.300 0.114 0.000 0.874 53 V CB 1.885 33.770 31.823 0.103 0.000 0.985 53 V HN 1.037 nan 8.190 nan 0.000 0.438 54 S N 4.465 120.193 115.700 0.047 0.000 2.903 54 S HA 0.894 5.364 4.470 0.000 0.000 0.314 54 S C -0.467 174.101 174.600 -0.053 0.000 1.177 54 S CA -0.008 58.186 58.200 -0.010 0.000 0.859 54 S CB 1.665 64.840 63.200 -0.042 0.000 1.265 54 S HN 1.505 nan 8.310 nan 0.000 0.584 55 A N 0.505 123.246 122.820 -0.132 0.000 2.304 55 A HA 0.755 5.075 4.320 0.000 0.000 0.301 55 A C 1.114 178.528 177.584 -0.284 0.000 1.132 55 A CA 0.142 52.052 52.037 -0.212 0.000 0.819 55 A CB 0.460 19.274 19.000 -0.310 0.000 1.094 55 A HN 1.326 nan 8.150 nan 0.000 0.492 56 A N 0.852 123.423 122.820 -0.416 0.000 2.015 56 A HA -0.125 4.195 4.320 0.000 0.000 0.219 56 A C 1.705 178.991 177.584 -0.497 0.000 1.163 56 A CA 1.665 53.320 52.037 -0.638 0.000 0.646 56 A CB -0.944 17.235 19.000 -1.368 0.000 0.806 56 A HN 1.063 nan 8.150 nan 0.000 0.448 57 H N -2.265 116.613 119.070 -0.321 0.000 2.559 57 H HA -0.000 4.556 4.556 0.000 0.000 0.273 57 H C 1.112 176.509 175.328 0.116 0.000 1.000 57 H CA 1.166 57.235 56.048 0.035 0.000 1.195 57 H CB -0.590 29.283 29.762 0.184 0.000 1.368 57 H HN 0.387 nan 8.280 nan 0.000 0.592 58 c N 1.420 119.942 118.600 -0.131 0.000 2.613 58 c HA 0.084 4.654 4.570 0.000 0.000 0.273 58 c C 0.712 174.930 174.090 0.213 0.000 1.304 58 c CA -0.731 55.641 56.329 0.071 0.000 1.702 58 c CB -2.468 39.993 42.510 -0.081 0.000 1.792 58 c HN 0.521 nan 8.230 nan 0.000 0.588 59 Y N 2.642 122.970 120.300 0.046 0.000 2.610 59 Y HA 0.330 4.880 4.550 0.000 0.000 0.332 59 Y C 0.251 176.162 175.900 0.018 0.000 1.201 59 Y CA 0.967 59.092 58.100 0.041 0.000 1.465 59 Y CB 0.124 38.596 38.460 0.020 0.000 1.283 59 Y HN 0.171 nan 8.280 nan 0.000 0.563 60 K N 1.692 121.507 120.400 -0.975 0.000 2.546 60 K HA 0.246 4.566 4.320 0.000 0.000 0.264 60 K C 0.349 176.358 176.600 -0.985 0.000 0.937 60 K CA -0.011 55.797 56.287 -0.797 0.000 0.833 60 K CB 1.772 33.952 32.500 -0.533 0.000 1.378 60 K HN 0.529 nan 8.250 nan 0.000 0.432 61 S N 1.581 116.926 115.700 -0.593 0.000 2.402 61 S HA 0.034 4.504 4.470 0.000 0.000 0.229 61 S C 0.371 174.857 174.600 -0.190 0.000 1.021 61 S CA 0.558 58.578 58.200 -0.299 0.000 0.974 61 S CB -0.051 63.096 63.200 -0.088 0.000 0.800 61 S HN 0.477 nan 8.310 nan 0.000 0.484 62 R N 0.254 120.638 120.500 -0.194 0.000 2.483 62 R HA 0.680 5.020 4.340 0.000 0.000 0.303 62 R C -1.514 174.722 176.300 -0.106 0.000 0.987 62 R CA -0.280 55.749 56.100 -0.119 0.000 0.881 62 R CB 1.637 31.884 30.300 -0.090 0.000 1.177 62 R HN 0.285 nan 8.270 nan 0.000 0.451 63 I N 1.908 122.445 120.570 -0.055 0.000 2.582 63 I HA 0.297 4.468 4.170 0.000 0.000 0.292 63 I C -0.246 175.872 176.117 0.001 0.000 1.066 63 I CA -0.743 60.563 61.300 0.010 0.000 1.053 63 I CB 2.377 40.399 38.000 0.037 0.000 1.241 63 I HN 0.497 nan 8.210 nan 0.000 0.421 67 R N 4.025 124.412 120.500 -0.189 0.000 2.288 67 R HA 0.786 5.126 4.340 0.000 0.000 0.326 67 R C -1.295 174.863 176.300 -0.237 0.000 0.959 67 R CA -0.577 55.312 56.100 -0.352 0.000 0.834 67 R CB 1.545 31.555 30.300 -0.483 0.000 1.157 67 R HN 0.512 nan 8.270 nan 0.000 0.470 68 L N 0.548 121.644 121.223 -0.211 0.000 2.334 68 L HA 0.576 4.916 4.340 0.000 0.000 0.270 68 L C 1.284 178.098 176.870 -0.092 0.000 1.018 68 L CA -0.204 54.579 54.840 -0.095 0.000 0.811 68 L CB 1.653 43.683 42.059 -0.048 0.000 1.271 68 L HN 0.812 nan 8.230 nan 0.000 0.443 69 G N -0.365 108.422 108.800 -0.022 0.000 2.160 69 G HA2 -0.198 3.762 3.960 0.000 0.000 0.251 69 G HA3 -0.198 3.762 3.960 0.000 0.000 0.251 69 G C 0.129 175.042 174.900 0.022 0.000 1.008 69 G CA -0.241 44.858 45.100 -0.003 0.000 0.724 69 G HN 0.508 nan 8.290 nan 0.000 0.514 70 E N -1.162 119.073 120.200 0.059 0.000 2.313 70 E HA 0.533 4.883 4.350 0.000 0.000 0.272 70 E C 0.752 177.567 176.600 0.358 0.000 1.038 70 E CA -0.395 56.075 56.400 0.116 0.000 0.863 70 E CB 1.623 31.300 29.700 -0.039 0.000 1.060 70 E HN 0.453 nan 8.360 nan 0.000 0.402 71 H N 1.212 120.409 119.070 0.211 0.000 1.920 71 H HA 0.114 4.670 4.556 0.000 0.000 0.186 71 H C -0.163 175.354 175.328 0.315 0.000 0.924 71 H CA 0.118 56.311 56.048 0.242 0.000 1.039 71 H CB 0.462 30.284 29.762 0.099 0.000 1.126 71 H HN 0.306 nan 8.280 nan 0.000 0.379 72 N N 1.419 120.159 118.700 0.067 0.000 2.462 72 N HA 0.054 4.794 4.740 0.000 0.000 0.242 72 N C 0.616 176.072 175.510 -0.090 0.000 1.010 72 N CA -0.038 52.996 53.050 -0.026 0.000 0.939 72 N CB 0.614 39.096 38.487 -0.010 0.000 1.127 72 N HN 0.408 nan 8.380 nan 0.000 0.509 73 I N 3.397 123.817 120.570 -0.249 0.000 2.756 73 I HA -0.080 4.090 4.170 0.000 0.000 0.262 73 I C 1.070 177.048 176.117 -0.232 0.000 1.225 73 I CA 0.895 61.913 61.300 -0.470 0.000 1.472 73 I CB 0.013 37.420 38.000 -0.988 0.000 1.094 73 I HN 0.509 nan 8.210 nan 0.000 0.454 74 N N -0.776 117.849 118.700 -0.125 0.000 2.205 74 N HA 0.188 4.928 4.740 0.000 0.000 0.201 74 N C -0.597 174.904 175.510 -0.015 0.000 1.128 74 N CA 0.216 53.233 53.050 -0.054 0.000 0.867 74 N CB 1.405 39.869 38.487 -0.038 0.000 0.996 74 N HN 0.041 nan 8.380 nan 0.000 0.503 75 V N 1.728 121.637 119.914 -0.008 0.000 2.638 75 V HA 0.276 4.397 4.120 0.000 0.000 0.306 75 V C -0.452 175.667 176.094 0.041 0.000 1.052 75 V CA -1.014 61.297 62.300 0.019 0.000 0.885 75 V CB 2.796 34.631 31.823 0.021 0.000 0.999 75 V HN -0.032 nan 8.190 nan 0.000 0.424 76 L N 4.029 125.287 121.223 0.060 0.000 2.385 76 L HA 0.334 4.674 4.340 0.000 0.000 0.281 76 L C 1.058 177.971 176.870 0.071 0.000 1.106 76 L CA 0.922 55.817 54.840 0.090 0.000 0.856 76 L CB 0.473 42.584 42.059 0.087 0.000 1.186 76 L HN 0.758 nan 8.230 nan 0.000 0.453 77 E N 3.386 123.632 120.200 0.077 0.000 2.340 77 E HA 0.222 4.572 4.350 0.000 0.000 0.194 77 E C 1.343 177.981 176.600 0.063 0.000 0.996 77 E CA 0.607 57.048 56.400 0.067 0.000 0.869 77 E CB 0.209 29.955 29.700 0.075 0.000 0.835 77 E HN 1.034 nan 8.360 nan 0.000 0.493 78 G N 1.098 109.944 108.800 0.077 0.000 2.213 78 G HA2 -0.224 3.736 3.960 0.000 0.000 0.226 78 G HA3 -0.224 3.736 3.960 0.000 0.000 0.226 78 G C 0.828 175.768 174.900 0.067 0.000 0.992 78 G CA 0.220 45.362 45.100 0.070 0.000 0.632 78 G HN 0.146 nan 8.290 nan 0.000 0.511 79 N N 0.945 119.682 118.700 0.061 0.000 2.299 79 N HA 0.160 4.900 4.740 0.000 0.000 0.187 79 N C 0.385 175.918 175.510 0.039 0.000 1.099 79 N CA 0.582 53.659 53.050 0.045 0.000 0.867 79 N CB 0.369 38.875 38.487 0.033 0.000 0.974 79 N HN 0.642 nan 8.380 nan 0.000 0.477 80 E N 0.839 121.069 120.200 0.051 0.000 2.373 80 E HA 0.218 4.568 4.350 0.000 0.000 0.263 80 E C -0.205 176.427 176.600 0.055 0.000 1.073 80 E CA 0.128 56.519 56.400 -0.015 0.000 0.894 80 E CB 0.876 30.496 29.700 -0.133 0.000 1.008 80 E HN 0.039 nan 8.360 nan 0.000 0.420 81 Q N 1.442 121.208 119.800 -0.056 0.000 2.310 81 Q HA 0.390 4.730 4.340 0.000 0.000 0.270 81 Q C -1.282 174.688 176.000 -0.050 0.000 1.025 81 Q CA -0.558 55.276 55.803 0.052 0.000 0.772 81 Q CB 1.220 29.972 28.738 0.024 0.000 1.253 81 Q HN 0.407 nan 8.270 nan 0.000 0.450 82 F N 1.903 121.843 119.950 -0.018 0.000 2.388 82 F HA 0.486 5.013 4.527 0.000 0.000 0.358 82 F C -0.165 175.618 175.800 -0.027 0.000 1.122 82 F CA -0.814 57.170 58.000 -0.026 0.000 1.056 82 F CB 1.212 40.196 39.000 -0.027 0.000 1.155 82 F HN 0.133 nan 8.300 nan 0.000 0.461 83 V N 3.302 123.276 119.914 0.100 0.000 2.709 83 V HA 0.399 4.519 4.120 0.000 0.000 0.308 83 V C -0.375 175.728 176.094 0.016 0.000 1.062 83 V CA -1.177 61.150 62.300 0.044 0.000 0.901 83 V CB 1.930 33.755 31.823 0.002 0.000 1.003 83 V HN 0.562 nan 8.190 nan 0.000 0.425 84 N N 2.039 120.741 118.700 0.004 0.000 2.513 84 N HA 0.564 5.304 4.740 0.000 0.000 0.274 84 N C 0.083 175.565 175.510 -0.046 0.000 1.189 84 N CA -0.182 52.859 53.050 -0.015 0.000 0.975 84 N CB 1.720 40.198 38.487 -0.014 0.000 1.157 84 N HN 0.933 nan 8.380 nan 0.000 0.465 85 A N 0.451 123.241 122.820 -0.050 0.000 2.362 85 A HA 0.520 4.841 4.320 0.000 0.000 0.276 85 A C 0.898 178.435 177.584 -0.078 0.000 1.153 85 A CA -0.128 51.864 52.037 -0.074 0.000 0.813 85 A CB 0.188 19.155 19.000 -0.055 0.000 1.081 85 A HN 0.755 nan 8.150 nan 0.000 0.507 86 A N 3.053 125.803 122.820 -0.116 0.000 1.901 86 A HA 0.274 4.594 4.320 0.000 0.000 0.210 86 A C 0.930 178.462 177.584 -0.085 0.000 1.208 86 A CA 0.893 52.868 52.037 -0.103 0.000 0.644 86 A CB 0.121 19.038 19.000 -0.137 0.000 0.863 86 A HN 0.696 nan 8.150 nan 0.000 0.454 87 K N -0.290 120.037 120.400 -0.122 0.000 2.443 87 K HA 0.660 4.980 4.320 0.000 0.000 0.252 87 K C -1.826 174.765 176.600 -0.015 0.000 0.933 87 K CA -0.229 56.024 56.287 -0.056 0.000 0.792 87 K CB 2.292 34.751 32.500 -0.068 0.000 1.185 87 K HN 0.208 nan 8.250 nan 0.000 0.425 88 I N 4.477 125.098 120.570 0.085 0.000 2.411 88 I HA 0.367 4.537 4.170 0.000 0.000 0.284 88 I C -0.707 175.538 176.117 0.213 0.000 1.012 88 I CA -0.573 60.822 61.300 0.160 0.000 1.119 88 I CB 1.131 39.255 38.000 0.207 0.000 1.261 88 I HN 0.395 nan 8.210 nan 0.000 0.448 89 I N 6.786 127.497 120.570 0.236 0.000 2.390 89 I HA 0.343 4.513 4.170 0.000 0.000 0.283 89 I C 0.002 176.299 176.117 0.301 0.000 1.016 89 I CA -0.604 60.849 61.300 0.255 0.000 1.151 89 I CB 0.928 39.092 38.000 0.274 0.000 1.293 89 I HN 0.449 nan 8.210 nan 0.000 0.458 90 K N 3.750 124.272 120.400 0.203 0.000 2.098 90 K HA 0.283 4.603 4.320 0.000 0.000 0.257 90 K C 0.097 176.790 176.600 0.154 0.000 0.999 90 K CA -0.816 55.549 56.287 0.129 0.000 0.924 90 K CB 0.793 33.286 32.500 -0.011 0.000 1.028 90 K HN 0.487 nan 8.250 nan 0.000 0.466 91 H N 4.116 123.100 119.070 -0.143 0.000 2.964 91 H HA 0.002 4.558 4.556 0.000 0.000 0.328 91 H C -1.592 173.652 175.328 -0.140 0.000 1.030 91 H CA -1.199 54.573 56.048 -0.461 0.000 1.445 91 H CB 1.076 30.413 29.762 -0.708 0.000 1.449 91 H HN 0.400 nan 8.280 nan 0.000 0.581 92 P HA -0.135 nan 4.420 nan 0.000 0.221 92 P C 0.040 177.365 177.300 0.041 0.000 1.145 92 P CA 1.308 64.357 63.100 -0.085 0.000 0.795 92 P CB 0.278 31.908 31.700 -0.116 0.000 0.775 93 N N -1.408 117.413 118.700 0.202 0.000 2.251 93 N HA 0.080 4.820 4.740 0.000 0.000 0.217 93 N C -0.069 175.551 175.510 0.183 0.000 1.124 93 N CA -0.593 52.579 53.050 0.204 0.000 0.843 93 N CB -0.241 38.374 38.487 0.215 0.000 1.024 93 N HN 0.036 nan 8.380 nan 0.000 0.501 94 F N 2.347 122.327 119.950 0.050 0.000 2.578 94 F HA 0.062 4.589 4.527 0.000 0.000 0.376 94 F C 0.271 176.057 175.800 -0.024 0.000 1.085 94 F CA -0.516 57.476 58.000 -0.015 0.000 1.260 94 F CB 0.424 39.414 39.000 -0.016 0.000 1.095 94 F HN -0.012 nan 8.300 nan 0.000 0.573 95 D N 6.342 126.297 120.400 -0.742 0.000 2.425 95 D HA 0.228 4.868 4.640 0.000 0.000 0.240 95 D C 0.748 176.393 176.300 -1.092 0.000 1.080 95 D CA -0.397 53.183 54.000 -0.699 0.000 0.836 95 D CB 1.137 41.733 40.800 -0.340 0.000 1.125 95 D HN 0.721 nan 8.370 nan 0.000 0.525 96 R N 2.528 122.483 120.500 -0.908 0.000 2.189 96 R HA -0.065 4.275 4.340 0.000 0.000 0.223 96 R C 1.797 177.890 176.300 -0.344 0.000 1.092 96 R CA 0.783 56.520 56.100 -0.606 0.000 0.989 96 R CB 0.502 30.628 30.300 -0.289 0.000 0.876 96 R HN 0.334 nan 8.270 nan 0.000 0.457 97 K N 0.185 120.393 120.400 -0.319 0.000 2.141 97 K HA -0.038 4.282 4.320 0.000 0.000 0.202 97 K C 1.918 178.345 176.600 -0.288 0.000 1.045 97 K CA 1.481 57.623 56.287 -0.243 0.000 0.971 97 K CB 0.277 32.668 32.500 -0.182 0.000 0.795 97 K HN 0.143 nan 8.250 nan 0.000 0.459 98 T N -1.198 113.182 114.554 -0.290 0.000 3.067 98 T HA 0.097 4.447 4.350 0.000 0.000 0.257 98 T C 1.052 175.538 174.700 -0.356 0.000 1.105 98 T CA 0.439 62.364 62.100 -0.291 0.000 1.104 98 T CB -0.145 68.616 68.868 -0.178 0.000 0.925 98 T HN 0.339 nan 8.240 nan 0.000 0.498 99 L N -0.014 121.016 121.223 -0.320 0.000 4.496 99 L HA -0.161 4.179 4.340 0.000 0.000 0.419 99 L C 0.153 177.061 176.870 0.064 0.000 1.139 99 L CA 0.180 54.936 54.840 -0.141 0.000 0.975 99 L CB -2.498 39.355 42.059 -0.343 0.000 2.099 99 L HN 0.369 nan 8.230 nan 0.000 0.818 100 N N 1.640 120.335 118.700 -0.009 0.000 2.513 100 N HA 0.219 4.959 4.740 0.000 0.000 0.268 100 N C 0.577 176.152 175.510 0.109 0.000 1.180 100 N CA 0.874 53.957 53.050 0.055 0.000 0.948 100 N CB 0.245 38.731 38.487 -0.002 0.000 1.083 100 N HN 0.294 nan 8.380 nan 0.000 0.455 101 N N 0.419 119.171 118.700 0.087 0.000 2.758 101 N HA -0.209 4.531 4.740 0.000 0.000 0.248 101 N C -1.518 173.968 175.510 -0.040 0.000 1.076 101 N CA 0.407 53.395 53.050 -0.103 0.000 0.696 101 N CB -0.996 37.316 38.487 -0.292 0.000 0.979 101 N HN 0.577 nan 8.380 nan 0.000 0.550 102 D N 1.222 121.655 120.400 0.054 0.000 2.608 102 D HA 0.345 4.985 4.640 0.000 0.000 0.224 102 D C -0.435 175.744 176.300 -0.203 0.000 1.123 102 D CA 0.200 54.199 54.000 -0.002 0.000 1.030 102 D CB -0.020 40.919 40.800 0.232 0.000 1.093 102 D HN 0.490 nan 8.370 nan 0.000 0.497 103 I N 1.686 122.054 120.570 -0.336 0.000 2.722 103 I HA 0.452 4.622 4.170 0.000 0.000 0.295 103 I C -1.721 174.318 176.117 -0.131 0.000 1.161 103 I CA -0.905 60.234 61.300 -0.269 0.000 1.032 103 I CB 1.807 39.522 38.000 -0.475 0.000 1.244 103 I HN 0.093 nan 8.210 nan 0.000 0.421 104 M N 7.651 127.265 119.600 0.024 0.000 2.421 104 M HA 0.530 5.010 4.480 0.000 0.000 0.287 104 M C -2.258 174.175 176.300 0.222 0.000 1.183 104 M CA -0.588 54.798 55.300 0.144 0.000 0.916 104 M CB 2.196 34.820 32.600 0.040 0.000 1.701 104 M HN 0.497 nan 8.290 nan 0.000 0.470 105 L N 5.195 126.601 121.223 0.305 0.000 2.329 105 L HA 0.635 4.975 4.340 0.000 0.000 0.279 105 L C -1.112 175.947 176.870 0.314 0.000 1.014 105 L CA -0.719 54.309 54.840 0.313 0.000 0.814 105 L CB 2.021 44.242 42.059 0.270 0.000 1.257 105 L HN 0.681 nan 8.230 nan 0.000 0.424 106 I N 3.364 124.090 120.570 0.260 0.000 2.418 106 I HA 0.310 4.480 4.170 0.000 0.000 0.287 106 I C -0.260 175.752 176.117 -0.176 0.000 1.008 106 I CA -0.552 60.784 61.300 0.060 0.000 1.104 106 I CB 1.932 39.946 38.000 0.022 0.000 1.264 106 I HN 0.491 nan 8.210 nan 0.000 0.438 107 K N 7.229 127.304 120.400 -0.542 0.000 2.227 107 K HA 0.552 4.872 4.320 0.000 0.000 0.280 107 K C -0.836 175.456 176.600 -0.513 0.000 1.041 107 K CA -0.551 55.103 56.287 -1.055 0.000 0.905 107 K CB 0.959 32.636 32.500 -1.371 0.000 1.068 107 K HN 0.551 nan 8.250 nan 0.000 0.470 108 L N 2.813 123.778 121.223 -0.429 0.000 2.418 108 L HA 0.109 4.449 4.340 0.000 0.000 0.265 108 L C 1.502 178.251 176.870 -0.201 0.000 1.143 108 L CA -0.358 54.344 54.840 -0.230 0.000 0.809 108 L CB 1.423 43.389 42.059 -0.154 0.000 1.124 108 L HN 0.781 nan 8.230 nan 0.000 0.456 109 S N 0.078 115.703 115.700 -0.126 0.000 2.399 109 S HA -0.076 4.394 4.470 0.000 0.000 0.231 109 S C 0.581 175.136 174.600 -0.076 0.000 1.022 109 S CA 1.110 59.254 58.200 -0.093 0.000 0.983 109 S CB -0.076 63.088 63.200 -0.059 0.000 0.803 109 S HN 0.830 nan 8.310 nan 0.000 0.480 110 S N 0.086 115.747 115.700 -0.065 0.000 2.564 110 S HA 0.628 5.098 4.470 0.000 0.000 0.274 110 S C -3.485 171.091 174.600 -0.041 0.000 1.124 110 S CA -1.817 56.357 58.200 -0.044 0.000 0.869 110 S CB 1.630 64.816 63.200 -0.023 0.000 1.105 110 S HN -0.165 nan 8.310 nan 0.000 0.472 111 P HA 0.278 nan 4.420 nan 0.000 0.271 111 P C -0.110 177.190 177.300 -0.001 0.000 1.216 111 P CA -0.547 62.546 63.100 -0.012 0.000 0.776 111 P CB 0.485 32.187 31.700 0.003 0.000 0.881 112 V N 0.267 120.184 119.914 0.006 0.000 2.904 112 V HA 0.384 4.504 4.120 0.000 0.000 0.305 112 V C 0.091 176.197 176.094 0.019 0.000 1.067 112 V CA -0.698 61.610 62.300 0.013 0.000 1.044 112 V CB 0.715 32.547 31.823 0.014 0.000 1.050 112 V HN 0.291 nan 8.190 nan 0.000 0.475 113 K N 3.607 124.020 120.400 0.021 0.000 2.284 113 K HA 0.482 4.802 4.320 0.000 0.000 0.287 113 K C -0.826 175.789 176.600 0.024 0.000 1.081 113 K CA -0.196 56.104 56.287 0.022 0.000 0.910 113 K CB 0.859 33.372 32.500 0.022 0.000 1.088 113 K HN 0.601 nan 8.250 nan 0.000 0.478 114 L N 4.659 125.898 121.223 0.025 0.000 2.313 114 L HA 0.158 4.498 4.340 0.000 0.000 0.282 114 L C 0.259 177.144 176.870 0.024 0.000 1.092 114 L CA -0.225 54.632 54.840 0.028 0.000 0.831 114 L CB 0.101 42.179 42.059 0.032 0.000 1.159 114 L HN 0.799 nan 8.230 nan 0.000 0.442 115 N N 2.066 120.780 118.700 0.024 0.000 3.550 115 N HA 0.491 5.231 4.740 0.000 0.000 0.345 115 N C 0.292 175.813 175.510 0.019 0.000 1.647 115 N CA -0.278 52.784 53.050 0.019 0.000 0.737 115 N CB 0.624 39.121 38.487 0.016 0.000 2.178 115 N HN 0.251 nan 8.380 nan 0.000 0.638 116 A N -0.956 121.872 122.820 0.013 0.000 2.067 116 A HA 0.127 4.447 4.320 0.000 0.000 0.217 116 A C 1.795 179.379 177.584 0.001 0.000 1.156 116 A CA 0.902 52.944 52.037 0.008 0.000 0.683 116 A CB -0.525 18.476 19.000 0.003 0.000 0.808 116 A HN 0.481 nan 8.150 nan 0.000 0.455 117 R N -1.322 119.179 120.500 0.001 0.000 2.189 117 R HA 0.212 4.552 4.340 0.000 0.000 0.203 117 R C -0.272 176.027 176.300 -0.001 0.000 1.012 117 R CA 0.604 56.700 56.100 -0.006 0.000 1.015 117 R CB 0.207 30.508 30.300 0.000 0.000 0.938 117 R HN 0.235 nan 8.270 nan 0.000 0.472 118 V N 0.614 120.536 119.914 0.012 0.000 2.376 118 V HA 0.787 4.907 4.120 0.000 0.000 0.287 118 V C -0.614 175.505 176.094 0.041 0.000 1.015 118 V CA -0.761 61.552 62.300 0.023 0.000 0.834 118 V CB 1.220 33.056 31.823 0.021 0.000 1.001 118 V HN 0.239 nan 8.190 nan 0.000 0.428 119 A N 3.378 126.238 122.820 0.066 0.000 2.569 119 A HA 0.970 5.290 4.320 0.000 0.000 0.290 119 A C -0.110 177.555 177.584 0.135 0.000 1.136 119 A CA -0.324 51.766 52.037 0.090 0.000 0.710 119 A CB 2.039 21.094 19.000 0.091 0.000 1.303 119 A HN 0.814 nan 8.150 nan 0.000 0.413 120 T N -1.741 112.879 114.554 0.109 0.000 2.934 120 T HA 0.623 4.973 4.350 0.000 0.000 0.283 120 T C -0.334 174.401 174.700 0.059 0.000 1.005 120 T CA -0.534 61.624 62.100 0.097 0.000 1.041 120 T CB 1.325 70.228 68.868 0.059 0.000 1.042 120 T HN 1.623 nan 8.240 nan 0.000 0.505 121 V N 1.366 121.265 119.914 -0.024 0.000 2.581 121 V HA 0.754 4.874 4.120 0.000 0.000 0.303 121 V C 0.295 176.315 176.094 -0.125 0.000 1.041 121 V CA -0.799 61.377 62.300 -0.208 0.000 0.907 121 V CB 1.033 32.503 31.823 -0.589 0.000 0.994 121 V HN 1.395 nan 8.190 nan 0.000 0.442 122 A N 6.421 129.168 122.820 -0.122 0.000 2.388 122 A HA 0.599 4.919 4.320 0.000 0.000 0.257 122 A C -0.161 177.378 177.584 -0.075 0.000 1.095 122 A CA -0.381 51.610 52.037 -0.076 0.000 0.791 122 A CB 0.132 19.095 19.000 -0.062 0.000 1.029 122 A HN 0.913 nan 8.150 nan 0.000 0.489 123 L N 3.294 124.489 121.223 -0.046 0.000 2.436 123 L HA 0.279 4.619 4.340 0.000 0.000 0.265 123 L C -1.614 175.240 176.870 -0.027 0.000 1.168 123 L CA -1.632 53.191 54.840 -0.028 0.000 0.815 123 L CB 0.710 42.759 42.059 -0.017 0.000 1.109 123 L HN 0.548 nan 8.230 nan 0.000 0.462 124 P HA 0.068 nan 4.420 nan 0.000 0.268 124 P C -0.654 176.639 177.300 -0.013 0.000 1.205 124 P CA -0.179 62.912 63.100 -0.016 0.000 0.771 124 P CB 0.980 32.676 31.700 -0.007 0.000 0.858 128 c N 2.590 121.179 118.600 -0.019 0.000 2.482 128 c HA 0.805 5.375 4.570 0.000 0.000 0.378 128 c C 1.340 175.416 174.090 -0.024 0.000 1.284 128 c CA 0.103 56.420 56.329 -0.020 0.000 1.826 128 c CB -0.728 41.770 42.510 -0.021 0.000 2.473 128 c HN 1.018 nan 8.230 nan 0.000 0.562 129 A N 7.258 130.061 122.820 -0.028 0.000 2.477 129 A HA 0.526 4.846 4.320 0.000 0.000 0.246 129 A C -1.279 176.284 177.584 -0.034 0.000 1.078 129 A CA -0.558 51.459 52.037 -0.033 0.000 0.770 129 A CB -0.165 18.809 19.000 -0.043 0.000 1.011 129 A HN 0.784 nan 8.150 nan 0.000 0.494 133 G N 0.589 109.354 108.800 -0.058 0.000 2.213 133 G HA2 -0.069 3.891 3.960 0.000 0.000 0.226 133 G HA3 -0.069 3.891 3.960 0.000 0.000 0.226 133 G C 0.433 175.301 174.900 -0.053 0.000 0.992 133 G CA 0.479 45.548 45.100 -0.052 0.000 0.632 133 G HN 1.699 nan 8.290 nan 0.000 0.511 134 T N 3.164 117.683 114.554 -0.058 0.000 2.834 134 T HA 0.422 4.772 4.350 0.000 0.000 0.298 134 T C 0.312 174.972 174.700 -0.067 0.000 0.966 134 T CA 0.118 62.186 62.100 -0.054 0.000 1.141 134 T CB 1.324 70.160 68.868 -0.053 0.000 0.905 134 T HN 0.247 nan 8.240 nan 0.000 0.535 135 Q N 1.888 121.659 119.800 -0.048 0.000 2.304 135 Q HA 0.287 4.627 4.340 0.000 0.000 0.260 135 Q C -0.372 175.600 176.000 -0.046 0.000 0.965 135 Q CA 0.027 55.804 55.803 -0.043 0.000 0.898 135 Q CB 0.763 29.495 28.738 -0.011 0.000 1.196 135 Q HN 0.766 nan 8.270 nan 0.000 0.402 136 c N 2.145 120.708 118.600 -0.062 0.000 2.913 136 c HA 0.658 5.228 4.570 0.000 0.000 0.322 136 c C -0.540 173.531 174.090 -0.033 0.000 1.292 136 c CA -0.921 55.370 56.329 -0.064 0.000 1.649 136 c CB 1.383 43.819 42.510 -0.123 0.000 2.139 136 c HN 0.751 nan 8.230 nan 0.000 0.475 137 L N 1.975 123.187 121.223 -0.018 0.000 2.325 137 L HA 0.728 5.068 4.340 0.000 0.000 0.281 137 L C -0.863 176.000 176.870 -0.013 0.000 1.004 137 L CA -0.066 54.781 54.840 0.010 0.000 0.823 137 L CB 0.508 42.601 42.059 0.057 0.000 1.236 137 L HN 0.585 nan 8.230 nan 0.000 0.415 138 I N 3.963 124.511 120.570 -0.037 0.000 2.493 138 I HA 0.674 4.844 4.170 0.000 0.000 0.298 138 I C -0.207 175.869 176.117 -0.068 0.000 0.998 138 I CA -0.374 60.905 61.300 -0.034 0.000 1.137 138 I CB 1.969 39.956 38.000 -0.021 0.000 1.310 138 I HN 0.729 nan 8.210 nan 0.000 0.445 139 S N 3.061 118.721 115.700 -0.068 0.000 2.564 139 S HA 1.001 5.471 4.470 0.000 0.000 0.274 139 S C -0.560 173.929 174.600 -0.185 0.000 1.124 139 S CA -0.717 57.375 58.200 -0.181 0.000 0.869 139 S CB 2.399 65.451 63.200 -0.246 0.000 1.105 139 S HN 1.160 nan 8.310 nan 0.000 0.472 140 G N -0.164 108.438 108.800 -0.329 0.000 2.316 140 G HA2 0.395 4.355 3.960 0.000 0.000 0.296 140 G HA3 0.395 4.355 3.960 0.000 0.000 0.296 140 G C -1.410 173.268 174.900 -0.370 0.000 1.399 140 G CA -0.802 44.130 45.100 -0.279 0.000 0.833 140 G HN 0.641 nan 8.290 nan 0.000 0.565 141 W N 1.263 122.505 121.300 -0.096 0.000 3.067 141 W HA 0.396 5.056 4.660 0.000 0.000 0.417 141 W C 1.042 177.532 176.519 -0.048 0.000 1.029 141 W CA -0.122 57.112 57.345 -0.184 0.000 1.992 141 W CB 0.876 30.026 29.460 -0.516 0.000 1.122 141 W HN 0.803 nan 8.180 nan 0.000 0.681 142 G N 1.154 110.074 108.800 0.200 0.000 2.621 142 G HA2 -0.057 3.903 3.960 0.000 0.000 0.271 142 G HA3 -0.057 3.903 3.960 0.000 0.000 0.271 142 G C 0.034 175.011 174.900 0.129 0.000 1.236 142 G CA -0.427 44.789 45.100 0.193 0.000 0.958 142 G HN -0.036 nan 8.290 nan 0.000 0.512 143 N N -0.829 117.945 118.700 0.123 0.000 2.356 143 N HA -0.021 4.719 4.740 0.000 0.000 0.252 143 N C 1.559 177.111 175.510 0.070 0.000 1.241 143 N CA 0.815 53.920 53.050 0.092 0.000 0.861 143 N CB 0.913 39.455 38.487 0.091 0.000 1.075 143 N HN 0.473 nan 8.380 nan 0.000 0.461 144 T N 0.432 115.019 114.554 0.055 0.000 3.069 144 T HA 0.260 4.610 4.350 0.000 0.000 0.252 144 T C 0.730 175.455 174.700 0.042 0.000 1.053 144 T CA -0.022 62.103 62.100 0.042 0.000 0.964 144 T CB -0.132 68.754 68.868 0.030 0.000 1.005 144 T HN 0.271 nan 8.240 nan 0.000 0.532 145 L N 0.889 122.141 121.223 0.047 0.000 2.334 145 L HA 0.537 4.877 4.340 0.000 0.000 0.273 145 L C 1.436 178.336 176.870 0.051 0.000 1.013 145 L CA -0.785 54.081 54.840 0.044 0.000 0.816 145 L CB 1.970 44.052 42.059 0.038 0.000 1.278 145 L HN 0.030 nan 8.230 nan 0.000 0.431 146 S N 0.280 116.008 115.700 0.048 0.000 2.425 146 S HA -0.016 4.454 4.470 0.000 0.000 0.225 146 S C 0.735 175.365 174.600 0.050 0.000 1.024 146 S CA 0.578 58.810 58.200 0.053 0.000 0.951 146 S CB 0.180 63.410 63.200 0.049 0.000 0.796 146 S HN 0.570 nan 8.310 nan 0.000 0.498 147 S N -0.074 115.651 115.700 0.041 0.000 2.756 147 S HA 0.630 5.100 4.470 0.000 0.000 0.303 147 S C -0.247 174.374 174.600 0.033 0.000 1.135 147 S CA 0.208 58.430 58.200 0.036 0.000 1.066 147 S CB 0.438 63.656 63.200 0.030 0.000 1.008 147 S HN 1.017 nan 8.310 nan 0.000 0.482 148 G N 2.155 110.976 108.800 0.035 0.000 2.525 148 G HA2 0.016 3.976 3.960 0.000 0.000 0.685 148 G HA3 0.016 3.976 3.960 0.000 0.000 0.685 148 G C -1.605 173.318 174.900 0.037 0.000 1.290 148 G CA -0.398 44.721 45.100 0.032 0.000 0.915 148 G HN 1.282 nan 8.290 nan 0.000 0.548 149 V N 0.547 120.482 119.914 0.034 0.000 2.531 149 V HA 0.759 4.880 4.120 0.000 0.000 0.301 149 V C -0.021 176.094 176.094 0.036 0.000 1.034 149 V CA -0.466 61.858 62.300 0.039 0.000 0.865 149 V CB 1.889 33.734 31.823 0.037 0.000 0.995 149 V HN 1.047 nan 8.190 nan 0.000 0.424 150 N N 2.771 121.496 118.700 0.043 0.000 2.594 150 N HA 0.309 5.049 4.740 0.000 0.000 0.280 150 N C -1.035 174.505 175.510 0.050 0.000 1.156 150 N CA -0.368 52.705 53.050 0.039 0.000 0.831 150 N CB 1.467 39.974 38.487 0.033 0.000 1.379 150 N HN 0.735 nan 8.380 nan 0.000 0.536 151 E N 3.443 123.675 120.200 0.053 0.000 2.130 151 E HA 0.279 4.629 4.350 0.000 0.000 0.284 151 E C -2.014 174.624 176.600 0.062 0.000 1.018 151 E CA -1.695 54.747 56.400 0.071 0.000 0.817 151 E CB 1.012 30.759 29.700 0.078 0.000 1.078 151 E HN 0.452 nan 8.360 nan 0.000 0.396 152 P HA 0.083 nan 4.420 nan 0.000 0.274 152 P C -0.394 176.966 177.300 0.100 0.000 1.231 152 P CA -0.263 62.880 63.100 0.070 0.000 0.790 152 P CB 1.355 33.087 31.700 0.054 0.000 0.951 153 D N 0.602 121.036 120.400 0.058 0.000 2.162 153 D HA 0.052 4.692 4.640 0.000 0.000 0.205 153 D C 0.834 177.189 176.300 0.092 0.000 0.964 153 D CA 0.988 55.007 54.000 0.032 0.000 0.847 153 D CB 0.086 40.883 40.800 -0.004 0.000 0.988 153 D HN 0.319 nan 8.370 nan 0.000 0.480 154 L N 1.337 122.574 121.223 0.024 0.000 2.357 154 L HA 0.229 4.569 4.340 0.000 0.000 0.273 154 L C 0.043 176.817 176.870 -0.160 0.000 1.080 154 L CA -1.058 53.698 54.840 -0.141 0.000 0.803 154 L CB 1.208 43.111 42.059 -0.259 0.000 1.174 154 L HN -0.082 nan 8.230 nan 0.000 0.443 155 L N 3.154 124.153 121.223 -0.374 0.000 2.513 155 L HA 0.049 4.389 4.340 0.000 0.000 0.272 155 L C -0.054 176.538 176.870 -0.463 0.000 1.187 155 L CA 0.650 55.008 54.840 -0.804 0.000 0.895 155 L CB 0.069 41.681 42.059 -0.745 0.000 1.147 155 L HN 0.491 nan 8.230 nan 0.000 0.483 156 Q N 4.288 123.795 119.800 -0.489 0.000 2.235 156 Q HA 0.416 4.756 4.340 0.000 0.000 0.256 156 Q C -0.848 174.906 176.000 -0.410 0.000 0.951 156 Q CA -0.327 55.265 55.803 -0.352 0.000 0.890 156 Q CB 1.868 30.464 28.738 -0.237 0.000 1.279 156 Q HN 0.721 nan 8.270 nan 0.000 0.444 157 c N 1.781 120.046 118.600 -0.558 0.000 2.667 157 c HA 0.793 5.363 4.570 0.000 0.000 0.323 157 c C -0.792 172.897 174.090 -0.669 0.000 1.214 157 c CA -0.600 55.342 56.329 -0.646 0.000 1.721 157 c CB 1.636 43.651 42.510 -0.824 0.000 2.275 157 c HN 0.764 nan 8.230 nan 0.000 0.491 158 L N 2.594 123.636 121.223 -0.302 0.000 2.543 158 L HA 0.491 4.831 4.340 0.000 0.000 0.265 158 L C -1.485 175.438 176.870 0.089 0.000 0.945 158 L CA 0.156 54.973 54.840 -0.038 0.000 0.869 158 L CB 1.701 43.773 42.059 0.021 0.000 1.294 158 L HN 0.624 nan 8.230 nan 0.000 0.405 159 D N 4.965 125.504 120.400 0.231 0.000 2.317 159 D HA 0.693 5.333 4.640 0.000 0.000 0.234 159 D C -0.606 175.818 176.300 0.207 0.000 1.112 159 D CA 0.122 54.236 54.000 0.190 0.000 0.840 159 D CB 1.957 42.883 40.800 0.211 0.000 1.078 159 D HN 0.716 nan 8.370 nan 0.000 0.486 160 A N 3.818 126.669 122.820 0.052 0.000 2.549 160 A HA 0.694 5.014 4.320 0.000 0.000 0.297 160 A C -2.894 174.552 177.584 -0.230 0.000 1.061 160 A CA -1.277 50.681 52.037 -0.133 0.000 0.690 160 A CB 2.614 21.506 19.000 -0.180 0.000 1.287 160 A HN 0.250 nan 8.150 nan 0.000 0.402 161 P HA 0.521 nan 4.420 nan 0.000 0.285 161 P C -0.954 176.196 177.300 -0.249 0.000 1.269 161 P CA -0.547 62.407 63.100 -0.243 0.000 0.844 161 P CB 1.134 32.712 31.700 -0.203 0.000 1.094 162 L N 1.968 123.085 121.223 -0.178 0.000 2.418 162 L HA 0.167 4.507 4.340 0.000 0.000 0.274 162 L C 0.504 177.299 176.870 -0.124 0.000 1.135 162 L CA 0.279 55.028 54.840 -0.152 0.000 0.870 162 L CB -0.577 41.414 42.059 -0.113 0.000 1.154 162 L HN 0.248 nan 8.230 nan 0.000 0.462 163 L N 5.972 127.128 121.223 -0.113 0.000 2.399 163 L HA 0.416 4.756 4.340 0.000 0.000 0.266 163 L C -1.886 174.955 176.870 -0.050 0.000 1.114 163 L CA -1.962 52.828 54.840 -0.082 0.000 0.804 163 L CB 0.625 42.639 42.059 -0.074 0.000 1.146 163 L HN 0.448 nan 8.230 nan 0.000 0.451 164 P HA 0.001 nan 4.420 nan 0.000 0.268 164 P C -0.092 177.201 177.300 -0.012 0.000 1.205 164 P CA -0.140 62.947 63.100 -0.021 0.000 0.771 164 P CB 0.645 32.336 31.700 -0.015 0.000 0.858 165 Q N 3.194 122.989 119.800 -0.007 0.000 2.234 165 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 165 Q C 1.891 177.898 176.000 0.012 0.000 0.980 165 Q CA 2.150 57.955 55.803 0.002 0.000 0.869 165 Q CB -0.852 27.887 28.738 0.002 0.000 0.912 165 Q HN 0.558 nan 8.270 nan 0.000 0.436 166 A N 0.116 122.941 122.820 0.009 0.000 1.930 166 A HA -0.158 4.163 4.320 0.000 0.000 0.217 166 A C 1.657 179.251 177.584 0.016 0.000 1.175 166 A CA 1.654 53.699 52.037 0.013 0.000 0.627 166 A CB -0.392 18.613 19.000 0.008 0.000 0.815 166 A HN 0.357 nan 8.150 nan 0.000 0.443 167 D N -1.024 119.383 120.400 0.010 0.000 2.194 167 D HA -0.082 4.559 4.640 0.000 0.000 0.204 167 D C 1.891 178.205 176.300 0.022 0.000 0.964 167 D CA 1.004 55.010 54.000 0.009 0.000 0.846 167 D CB -0.448 40.352 40.800 0.000 0.000 0.962 167 D HN 0.434 nan 8.370 nan 0.000 0.490 168 c N 1.041 119.662 118.600 0.034 0.000 2.466 168 c HA -0.047 4.523 4.570 0.000 0.000 0.278 168 c C 2.445 176.606 174.090 0.118 0.000 1.288 168 c CA 0.686 57.059 56.329 0.072 0.000 1.722 168 c CB -0.690 41.839 42.510 0.031 0.000 2.017 168 c HN 0.293 nan 8.230 nan 0.000 0.488 169 E N 0.386 120.633 120.200 0.079 0.000 2.152 169 E HA -0.080 4.270 4.350 0.000 0.000 0.192 169 E C 2.270 178.918 176.600 0.079 0.000 0.983 169 E CA 1.134 57.588 56.400 0.090 0.000 0.818 169 E CB -0.167 29.570 29.700 0.062 0.000 0.758 169 E HN 0.735 nan 8.360 nan 0.000 0.467 170 A N 0.643 123.491 122.820 0.046 0.000 1.968 170 A HA -0.079 4.241 4.320 0.000 0.000 0.217 170 A C 2.250 179.828 177.584 -0.010 0.000 1.169 170 A CA 1.070 53.120 52.037 0.021 0.000 0.638 170 A CB -0.083 18.923 19.000 0.009 0.000 0.812 170 A HN 0.064 nan 8.150 nan 0.000 0.446 171 S N -1.810 113.867 115.700 -0.039 0.000 2.414 171 S HA 0.047 4.517 4.470 0.000 0.000 0.227 171 S C -0.201 174.158 174.600 -0.401 0.000 1.022 171 S CA 0.636 58.703 58.200 -0.222 0.000 0.958 171 S CB -0.226 62.819 63.200 -0.259 0.000 0.797 171 S HN 0.601 nan 8.310 nan 0.000 0.493 172 Y N 0.939 121.247 120.300 0.013 0.000 2.662 172 Y HA 0.378 4.928 4.550 0.000 0.000 0.358 172 Y C -2.933 173.028 175.900 0.103 0.000 1.041 172 Y CA -2.772 55.367 58.100 0.064 0.000 1.184 172 Y CB 0.436 38.893 38.460 -0.005 0.000 1.114 172 Y HN 0.002 nan 8.280 nan 0.000 0.650 173 P HA 0.055 nan 4.420 nan 0.000 0.261 173 P C 0.963 178.356 177.300 0.155 0.000 1.203 173 P CA 1.329 64.516 63.100 0.144 0.000 0.767 173 P CB 0.515 32.278 31.700 0.104 0.000 0.785 174 G N 3.248 112.124 108.800 0.127 0.000 2.168 174 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 174 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 174 G C 0.984 175.957 174.900 0.122 0.000 0.997 174 G CA 0.073 45.236 45.100 0.105 0.000 0.708 174 G HN 0.481 nan 8.290 nan 0.000 0.520 175 K N -0.668 119.844 120.400 0.187 0.000 2.360 175 K HA 0.311 4.631 4.320 0.000 0.000 0.196 175 K C 0.916 177.659 176.600 0.239 0.000 1.049 175 K CA 0.039 56.454 56.287 0.212 0.000 1.049 175 K CB 0.865 33.580 32.500 0.358 0.000 0.881 175 K HN 0.406 nan 8.250 nan 0.000 0.542 176 I N 3.110 123.796 120.570 0.193 0.000 2.331 176 I HA 0.098 4.268 4.170 0.000 0.000 0.292 176 I C 0.944 177.121 176.117 0.099 0.000 0.998 176 I CA -0.218 61.169 61.300 0.145 0.000 1.267 176 I CB 0.848 38.904 38.000 0.093 0.000 1.386 176 I HN 0.002 nan 8.210 nan 0.000 0.476 177 T N 0.900 115.511 114.554 0.095 0.000 2.910 177 T HA 0.333 4.683 4.350 0.000 0.000 0.279 177 T C 0.701 175.428 174.700 0.045 0.000 0.989 177 T CA -0.671 61.465 62.100 0.060 0.000 0.968 177 T CB 1.677 70.579 68.868 0.057 0.000 1.135 177 T HN 0.466 nan 8.240 nan 0.000 0.562 178 D N 0.440 120.853 120.400 0.022 0.000 2.371 178 D HA -0.028 4.612 4.640 0.000 0.000 0.221 178 D C 0.830 177.130 176.300 0.001 0.000 0.986 178 D CA 0.536 54.539 54.000 0.004 0.000 0.899 178 D CB -0.066 40.725 40.800 -0.016 0.000 0.902 178 D HN 0.440 nan 8.370 nan 0.000 0.530 179 N N -0.023 118.695 118.700 0.029 0.000 2.268 179 N HA 0.121 4.861 4.740 0.000 0.000 0.204 179 N C 0.182 175.770 175.510 0.130 0.000 1.124 179 N CA 0.151 53.243 53.050 0.071 0.000 0.838 179 N CB 0.773 39.331 38.487 0.119 0.000 0.994 179 N HN 0.246 nan 8.380 nan 0.000 0.489 180 M N -0.055 119.598 119.600 0.088 0.000 2.591 180 M HA 0.455 4.935 4.480 0.000 0.000 0.306 180 M C -0.993 175.327 176.300 0.032 0.000 1.190 180 M CA -0.847 54.498 55.300 0.074 0.000 0.889 180 M CB 3.487 36.132 32.600 0.075 0.000 1.728 180 M HN -0.327 nan 8.290 nan 0.000 0.458 181 V N 0.976 120.903 119.914 0.022 0.000 2.932 181 V HA 0.494 4.614 4.120 0.000 0.000 0.307 181 V C -1.556 174.550 176.094 0.020 0.000 1.147 181 V CA -0.541 61.765 62.300 0.010 0.000 0.951 181 V CB 2.109 33.938 31.823 0.009 0.000 1.031 181 V HN 1.038 nan 8.190 nan 0.000 0.426 182 c N 5.379 123.973 118.600 -0.010 0.000 2.369 182 c HA 0.727 5.297 4.570 0.000 0.000 0.358 182 c C 0.059 174.140 174.090 -0.016 0.000 1.274 182 c CA -0.477 55.858 56.329 0.011 0.000 1.935 182 c CB 0.721 43.227 42.510 -0.006 0.000 2.431 182 c HN 0.662 nan 8.230 nan 0.000 0.545 183 V N 4.815 124.737 119.914 0.013 0.000 2.385 183 V HA 0.327 4.448 4.120 0.000 0.000 0.277 183 V C -0.658 175.364 176.094 -0.121 0.000 1.012 183 V CA -0.269 61.911 62.300 -0.200 0.000 0.832 183 V CB 0.161 31.633 31.823 -0.585 0.000 1.028 183 V HN 0.688 nan 8.190 nan 0.000 0.436 184 F N 3.630 123.598 119.950 0.030 0.000 2.404 184 F HA 0.433 4.960 4.527 0.000 0.000 0.345 184 F C 1.301 177.112 175.800 0.018 0.000 1.110 184 F CA -0.607 57.406 58.000 0.020 0.000 1.130 184 F CB 1.212 40.224 39.000 0.020 0.000 1.129 184 F HN 0.291 nan 8.300 nan 0.000 0.500 185 L N 1.661 122.977 121.223 0.156 0.000 2.376 185 L HA -0.105 4.236 4.340 0.000 0.000 0.219 185 L C 1.391 178.315 176.870 0.090 0.000 1.133 185 L CA 1.032 55.925 54.840 0.088 0.000 0.816 185 L CB -0.404 41.685 42.059 0.049 0.000 0.933 185 L HN 0.648 nan 8.230 nan 0.000 0.449 186 E N 0.158 120.435 120.200 0.127 0.000 2.371 186 E HA 0.184 4.534 4.350 0.000 0.000 0.194 186 E C 0.862 177.506 176.600 0.073 0.000 1.012 186 E CA 0.497 56.945 56.400 0.080 0.000 0.860 186 E CB 0.096 29.832 29.700 0.060 0.000 0.811 186 E HN 0.319 nan 8.360 nan 0.000 0.502 187 G N 1.851 110.723 108.800 0.120 0.000 3.295 187 G HA2 -0.251 3.709 3.960 0.000 0.000 0.686 187 G HA3 -0.251 3.709 3.960 0.000 0.000 0.686 187 G C -0.905 174.035 174.900 0.067 0.000 0.958 187 G CA -0.404 44.759 45.100 0.106 0.000 0.787 187 G HN 0.137 nan 8.290 nan 0.000 0.523 188 K N 0.598 121.044 120.400 0.076 0.000 6.729 188 K HA -0.047 4.273 4.320 0.000 0.000 0.698 188 K C -0.278 176.465 176.600 0.238 0.000 2.405 188 K CA 1.693 58.063 56.287 0.140 0.000 1.737 188 K CB -0.067 32.498 32.500 0.110 0.000 1.870 188 K HN 1.041 nan 8.250 nan 0.000 0.294 189 D N -0.258 120.246 120.400 0.174 0.000 2.725 189 D HA 0.247 4.887 4.640 0.000 0.000 0.292 189 D C -1.149 175.234 176.300 0.139 0.000 1.288 189 D CA 0.005 54.109 54.000 0.172 0.000 0.784 189 D CB 1.338 42.224 40.800 0.144 0.000 1.308 189 D HN 0.336 nan 8.370 nan 0.000 0.429 190 S N -0.446 115.346 115.700 0.154 0.000 2.632 190 S HA 0.751 5.222 4.470 0.000 0.000 0.271 190 S C 0.094 174.748 174.600 0.090 0.000 1.260 190 S CA -0.485 57.789 58.200 0.125 0.000 1.010 190 S CB 1.531 64.827 63.200 0.160 0.000 0.965 190 S HN 0.646 nan 8.310 nan 0.000 0.534 191 c N 0.322 118.978 118.600 0.093 0.000 3.321 191 c HA 0.548 5.118 4.570 0.000 0.000 0.363 191 c C -1.161 173.002 174.090 0.121 0.000 1.705 191 c CA -0.519 55.869 56.329 0.099 0.000 1.298 191 c CB 1.008 43.575 42.510 0.095 0.000 2.086 191 c HN 0.992 nan 8.230 nan 0.000 0.438 192 Q N 0.691 120.568 119.800 0.129 0.000 2.247 192 Q HA 0.419 4.760 4.340 0.000 0.000 0.288 192 Q C 0.849 176.957 176.000 0.180 0.000 1.079 192 Q CA 1.931 57.826 55.803 0.153 0.000 0.932 192 Q CB 0.145 28.967 28.738 0.140 0.000 1.133 192 Q HN 1.360 nan 8.270 nan 0.000 0.377 193 G N 2.707 111.630 108.800 0.205 0.000 2.231 193 G HA2 -0.192 3.768 3.960 0.000 0.000 0.206 193 G HA3 -0.192 3.768 3.960 0.000 0.000 0.206 193 G C 0.439 175.515 174.900 0.294 0.000 0.996 193 G CA 0.046 45.305 45.100 0.265 0.000 0.645 193 G HN 0.602 nan 8.290 nan 0.000 0.498 194 D N 1.061 121.585 120.400 0.207 0.000 2.346 194 D HA 0.383 5.023 4.640 0.000 0.000 0.206 194 D C 1.781 178.158 176.300 0.128 0.000 1.001 194 D CA 0.845 54.948 54.000 0.171 0.000 0.871 194 D CB 0.106 40.984 40.800 0.129 0.000 0.943 194 D HN 0.816 nan 8.370 nan 0.000 0.518 195 A N 0.149 123.040 122.820 0.119 0.000 2.565 195 A HA 0.354 4.674 4.320 0.000 0.000 0.237 195 A C 1.627 179.193 177.584 -0.030 0.000 1.053 195 A CA 1.082 53.161 52.037 0.070 0.000 0.755 195 A CB -0.066 19.008 19.000 0.123 0.000 0.980 195 A HN 0.382 nan 8.150 nan 0.000 0.506 196 G N 1.423 110.200 108.800 -0.039 0.000 2.241 196 G HA2 -0.021 3.939 3.960 0.000 0.000 0.244 196 G HA3 -0.021 3.939 3.960 0.000 0.000 0.244 196 G C 1.091 176.007 174.900 0.026 0.000 0.998 196 G CA 0.545 45.615 45.100 -0.051 0.000 0.621 196 G HN 2.088 nan 8.290 nan 0.000 0.519 197 G N 1.124 109.964 108.800 0.067 0.000 2.667 197 G HA2 0.522 4.483 3.960 0.000 0.000 0.250 197 G HA3 0.522 4.483 3.960 0.000 0.000 0.250 197 G C -1.731 173.241 174.900 0.121 0.000 1.212 197 G CA 0.025 45.184 45.100 0.099 0.000 0.874 197 G HN 0.408 nan 8.290 nan 0.000 0.561 198 P HA 0.347 nan 4.420 nan 0.000 0.281 198 P C -0.884 176.466 177.300 0.083 0.000 1.249 198 P CA -0.447 62.730 63.100 0.129 0.000 0.810 198 P CB 1.965 33.811 31.700 0.243 0.000 1.008 199 V N 3.361 123.284 119.914 0.016 0.000 2.419 199 V HA 0.192 4.312 4.120 0.000 0.000 0.287 199 V C 0.049 176.099 176.094 -0.074 0.000 1.017 199 V CA -0.618 61.632 62.300 -0.083 0.000 0.844 199 V CB 1.861 33.542 31.823 -0.236 0.000 1.011 199 V HN 0.267 nan 8.190 nan 0.000 0.429 200 V N 4.123 124.005 119.914 -0.054 0.000 2.417 200 V HA 0.469 4.589 4.120 0.000 0.000 0.291 200 V C -0.219 175.836 176.094 -0.064 0.000 1.024 200 V CA -0.353 61.897 62.300 -0.084 0.000 0.861 200 V CB 1.678 33.427 31.823 -0.124 0.000 0.985 200 V HN 0.958 nan 8.190 nan 0.000 0.436 201 c N 4.776 123.332 118.600 -0.074 0.000 2.346 201 c HA 0.494 5.064 4.570 0.000 0.000 0.326 201 c C 0.574 174.633 174.090 -0.050 0.000 1.224 201 c CA -1.173 55.121 56.329 -0.058 0.000 1.408 201 c CB 0.310 42.780 42.510 -0.067 0.000 2.089 201 c HN 0.964 nan 8.230 nan 0.000 0.456 202 N N 1.838 120.517 118.700 -0.035 0.000 2.727 202 N HA -0.194 4.546 4.740 0.000 0.000 0.249 202 N C 1.043 176.531 175.510 -0.037 0.000 1.048 202 N CA 1.737 54.770 53.050 -0.028 0.000 0.714 202 N CB -1.200 37.270 38.487 -0.027 0.000 0.959 202 N HN 1.671 nan 8.380 nan 0.000 0.544 203 G N -1.275 107.497 108.800 -0.047 0.000 2.162 203 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 203 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 203 G C 0.006 174.841 174.900 -0.109 0.000 0.976 203 G CA 0.999 46.058 45.100 -0.068 0.000 0.655 203 G HN 0.602 nan 8.290 nan 0.000 0.533 210 Q N 2.248 122.019 119.800 -0.048 0.000 2.391 210 Q HA 0.506 4.846 4.340 0.000 0.000 0.211 210 Q C 0.601 176.599 176.000 -0.003 0.000 0.908 210 Q CA 0.819 56.605 55.803 -0.027 0.000 0.920 210 Q CB 1.749 30.456 28.738 -0.053 0.000 1.056 210 Q HN 0.758 nan 8.270 nan 0.000 0.523 211 G N 0.163 108.959 108.800 -0.007 0.000 2.690 211 G HA2 0.655 4.615 3.960 0.000 0.000 0.291 211 G HA3 0.655 4.615 3.960 0.000 0.000 0.291 211 G C -1.431 173.533 174.900 0.108 0.000 1.403 211 G CA -0.570 44.560 45.100 0.050 0.000 0.864 211 G HN 0.015 nan 8.290 nan 0.000 0.480 212 I N 0.760 121.443 120.570 0.188 0.000 2.498 212 I HA 0.266 4.436 4.170 0.000 0.000 0.290 212 I C 0.047 176.322 176.117 0.263 0.000 1.032 212 I CA -1.087 60.319 61.300 0.177 0.000 1.073 212 I CB 2.391 40.443 38.000 0.087 0.000 1.251 212 I HN 0.172 nan 8.210 nan 0.000 0.426 213 V N 5.261 125.326 119.914 0.252 0.000 2.493 213 V HA -0.007 4.113 4.120 0.000 0.000 0.292 213 V C 0.713 176.817 176.094 0.017 0.000 1.016 213 V CA 0.720 63.069 62.300 0.082 0.000 1.097 213 V CB 0.654 32.550 31.823 0.123 0.000 0.947 213 V HN 0.968 nan 8.190 nan 0.000 0.479 214 S N 4.894 120.525 115.700 -0.116 0.000 3.386 214 S HA 0.403 4.873 4.470 0.000 0.000 0.181 214 S C -0.051 174.675 174.600 0.210 0.000 0.763 214 S CA -0.058 58.244 58.200 0.171 0.000 0.847 214 S CB 0.558 63.881 63.200 0.205 0.000 0.980 214 S HN 0.870 nan 8.310 nan 0.000 0.676 215 W N 0.444 121.616 121.300 -0.214 0.000 3.098 215 W HA 0.701 5.361 4.660 0.000 0.000 0.367 215 W C -0.426 175.932 176.519 -0.268 0.000 1.163 215 W CA -0.492 56.728 57.345 -0.209 0.000 1.113 215 W CB 0.389 29.732 29.460 -0.195 0.000 1.501 215 W HN 0.757 nan 8.180 nan 0.000 0.598 216 G N -0.176 108.672 108.800 0.080 0.000 2.361 216 G HA2 0.409 4.369 3.960 0.000 0.000 0.299 216 G HA3 0.409 4.369 3.960 0.000 0.000 0.299 216 G C -2.411 172.692 174.900 0.339 0.000 1.544 216 G CA -0.949 44.104 45.100 -0.078 0.000 0.860 216 G HN 0.428 nan 8.290 nan 0.000 0.610 220 c N 0.720 119.392 118.600 0.120 0.000 3.359 220 c HA 0.786 5.356 4.570 0.000 0.000 0.194 220 c C -0.422 173.725 174.090 0.095 0.000 1.659 220 c CA -0.388 56.004 56.329 0.104 0.000 1.338 220 c CB -2.125 40.442 42.510 0.094 0.000 2.109 220 c HN 0.624 nan 8.230 nan 0.000 0.518 221 L N 0.084 121.357 121.223 0.084 0.000 3.870 221 L HA 0.175 4.515 4.340 0.000 0.000 0.232 221 L C -2.936 173.968 176.870 0.056 0.000 1.017 221 L CA -0.856 54.025 54.840 0.068 0.000 1.032 221 L CB 1.261 43.366 42.059 0.077 0.000 1.585 221 L HN -0.031 nan 8.230 nan 0.000 0.417 222 P HA 0.148 nan 4.420 nan 0.000 0.268 222 P C 0.002 177.307 177.300 0.008 0.000 1.204 222 P CA 0.528 63.647 63.100 0.032 0.000 0.768 222 P CB 0.497 32.212 31.700 0.025 0.000 0.842 223 D N 1.427 121.824 120.400 -0.005 0.000 3.079 223 D HA -0.199 4.441 4.640 0.000 0.000 0.214 223 D C -0.749 175.463 176.300 -0.145 0.000 1.145 223 D CA 1.219 55.186 54.000 -0.054 0.000 0.958 223 D CB -2.011 38.759 40.800 -0.050 0.000 1.117 223 D HN 0.481 nan 8.370 nan 0.000 0.416 224 N N 0.216 118.858 118.700 -0.097 0.000 2.733 224 N HA 0.267 5.007 4.740 0.000 0.000 0.271 224 N C -2.738 172.801 175.510 0.048 0.000 1.720 224 N CA -0.995 51.963 53.050 -0.153 0.000 0.803 224 N CB 1.569 40.025 38.487 -0.051 0.000 1.208 224 N HN 0.093 nan 8.380 nan 0.000 0.498 225 P HA 0.172 nan 4.420 nan 0.000 0.274 225 P C 0.453 177.811 177.300 0.096 0.000 1.246 225 P CA -0.155 63.012 63.100 0.112 0.000 0.795 225 P CB 0.772 32.519 31.700 0.079 0.000 1.006 226 G N 0.091 108.925 108.800 0.056 0.000 2.491 226 G HA2 0.362 4.323 3.960 0.000 0.000 0.242 226 G HA3 0.362 4.323 3.960 0.000 0.000 0.242 226 G C -0.445 174.249 174.900 -0.343 0.000 1.266 226 G CA -0.332 44.666 45.100 -0.171 0.000 0.844 226 G HN 0.343 nan 8.290 nan 0.000 0.571 227 V N 2.027 121.428 119.914 -0.855 0.000 2.483 227 V HA 0.483 4.603 4.120 0.000 0.000 0.295 227 V C -0.866 174.733 176.094 -0.824 0.000 1.035 227 V CA -0.583 61.173 62.300 -0.906 0.000 0.896 227 V CB 0.978 31.714 31.823 -1.811 0.000 0.986 227 V HN 0.623 nan 8.190 nan 0.000 0.447 228 Y N 0.607 120.746 120.300 -0.267 0.000 2.536 228 Y HA 0.491 5.041 4.550 0.000 0.000 0.347 228 Y C 0.707 176.591 175.900 -0.027 0.000 1.000 228 Y CA -0.953 57.085 58.100 -0.103 0.000 1.051 228 Y CB 1.830 40.245 38.460 -0.075 0.000 1.259 228 Y HN 0.529 nan 8.280 nan 0.000 0.468 229 T N 2.490 117.145 114.554 0.169 0.000 2.834 229 T HA 0.084 4.434 4.350 0.000 0.000 0.298 229 T C 0.014 174.821 174.700 0.179 0.000 0.966 229 T CA -0.546 61.647 62.100 0.156 0.000 1.141 229 T CB 0.112 69.027 68.868 0.078 0.000 0.905 229 T HN 0.360 nan 8.240 nan 0.000 0.535 230 K N 3.963 124.484 120.400 0.202 0.000 2.220 230 K HA 0.173 4.493 4.320 0.000 0.000 0.283 230 K C 1.050 177.798 176.600 0.246 0.000 1.098 230 K CA -0.325 56.058 56.287 0.160 0.000 0.928 230 K CB 0.002 32.558 32.500 0.094 0.000 1.214 230 K HN 0.395 nan 8.250 nan 0.000 0.442 231 V N 3.492 123.530 119.914 0.208 0.000 2.469 231 V HA -0.345 3.775 4.120 0.000 0.000 0.251 231 V C 2.327 178.546 176.094 0.208 0.000 1.064 231 V CA 1.852 64.305 62.300 0.256 0.000 1.066 231 V CB -1.089 30.818 31.823 0.140 0.000 0.667 231 V HN 0.994 nan 8.190 nan 0.000 0.461 232 c N 0.370 119.026 118.600 0.094 0.000 2.419 232 c HA -0.073 4.497 4.570 0.000 0.000 0.283 232 c C 2.188 176.265 174.090 -0.021 0.000 1.373 232 c CA 0.641 56.990 56.329 0.033 0.000 1.781 232 c CB -1.632 40.880 42.510 0.004 0.000 1.886 232 c HN 0.574 nan 8.230 nan 0.000 0.520 233 N N -0.098 118.535 118.700 -0.112 0.000 2.467 233 N HA 0.077 4.817 4.740 0.000 0.000 0.184 233 N C 0.533 175.744 175.510 -0.500 0.000 1.106 233 N CA 0.845 53.684 53.050 -0.351 0.000 0.892 233 N CB -0.297 37.858 38.487 -0.553 0.000 0.969 233 N HN 0.769 nan 8.380 nan 0.000 0.454 234 Y N -1.207 119.150 120.300 0.094 0.000 2.557 234 Y HA 0.260 4.810 4.550 0.000 0.000 0.247 234 Y C 1.763 177.790 175.900 0.211 0.000 1.164 234 Y CA -0.305 57.915 58.100 0.200 0.000 1.218 234 Y CB 0.150 38.755 38.460 0.241 0.000 1.210 234 Y HN -0.213 nan 8.280 nan 0.000 0.529 235 V N 0.140 120.176 119.914 0.203 0.000 2.332 235 V HA -0.305 3.815 4.120 0.000 0.000 0.248 235 V C 1.763 177.910 176.094 0.088 0.000 1.055 235 V CA 2.281 64.652 62.300 0.119 0.000 1.038 235 V CB -0.237 31.618 31.823 0.054 0.000 0.651 235 V HN 0.395 nan 8.190 nan 0.000 0.450 236 D N -1.381 119.080 120.400 0.102 0.000 2.117 236 D HA -0.200 4.440 4.640 0.000 0.000 0.198 236 D C 1.787 178.144 176.300 0.095 0.000 0.982 236 D CA 1.438 55.482 54.000 0.073 0.000 0.828 236 D CB -0.237 40.607 40.800 0.073 0.000 0.967 236 D HN 0.672 nan 8.370 nan 0.000 0.464 237 W N 1.908 123.244 121.300 0.060 0.000 2.358 237 W HA -0.094 4.566 4.660 0.000 0.000 0.303 237 W C 2.063 178.589 176.519 0.011 0.000 1.208 237 W CA 0.991 58.379 57.345 0.071 0.000 1.274 237 W CB -0.435 29.153 29.460 0.213 0.000 1.138 237 W HN -0.149 nan 8.180 nan 0.000 0.515 238 I N 0.505 121.003 120.570 -0.120 0.000 2.142 238 I HA -0.376 3.794 4.170 0.000 0.000 0.240 238 I C 2.575 178.417 176.117 -0.459 0.000 1.078 238 I CA 1.838 62.907 61.300 -0.385 0.000 1.343 238 I CB -0.805 37.140 38.000 -0.091 0.000 1.046 238 I HN 0.068 nan 8.210 nan 0.000 0.405 239 Q N 0.315 119.953 119.800 -0.271 0.000 2.124 239 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 239 Q C 1.729 177.560 176.000 -0.282 0.000 0.977 239 Q CA 1.479 57.130 55.803 -0.255 0.000 0.850 239 Q CB -0.111 28.542 28.738 -0.141 0.000 0.901 239 Q HN 0.488 nan 8.270 nan 0.000 0.429 240 D N -0.380 119.862 120.400 -0.264 0.000 2.183 240 D HA -0.079 4.561 4.640 0.000 0.000 0.203 240 D C 1.733 177.841 176.300 -0.319 0.000 0.969 240 D CA 1.220 55.083 54.000 -0.229 0.000 0.842 240 D CB -0.127 40.587 40.800 -0.143 0.000 0.957 240 D HN 0.175 nan 8.370 nan 0.000 0.484 241 T N 0.775 115.009 114.554 -0.534 0.000 2.857 241 T HA 0.030 4.380 4.350 0.000 0.000 0.266 241 T C 2.225 176.575 174.700 -0.584 0.000 1.048 241 T CA 0.331 62.082 62.100 -0.582 0.000 1.139 241 T CB 0.027 68.330 68.868 -0.942 0.000 0.874 241 T HN 0.140 nan 8.240 nan 0.000 0.455 242 I N 1.436 121.530 120.570 -0.795 0.000 2.252 242 I HA -0.130 4.040 4.170 0.000 0.000 0.245 242 I C 2.857 178.757 176.117 -0.360 0.000 1.102 242 I CA 1.035 61.759 61.300 -0.960 0.000 1.385 242 I CB -0.374 37.006 38.000 -1.034 0.000 1.064 242 I HN 0.192 nan 8.210 nan 0.000 0.414 243 A N 0.378 123.039 122.820 -0.266 0.000 2.014 243 A HA 0.066 4.386 4.320 0.000 0.000 0.218 243 A C 2.351 179.894 177.584 -0.068 0.000 1.163 243 A CA 1.460 53.422 52.037 -0.126 0.000 0.652 243 A CB -0.434 18.495 19.000 -0.118 0.000 0.808 243 A HN 0.419 nan 8.150 nan 0.000 0.449 244 A N -0.956 121.813 122.820 -0.086 0.000 2.147 244 A HA 0.212 4.532 4.320 0.000 0.000 0.211 244 A C 0.920 178.519 177.584 0.025 0.000 1.160 244 A CA 0.032 52.049 52.037 -0.033 0.000 0.781 244 A CB -0.009 18.960 19.000 -0.052 0.000 0.842 244 A HN 0.508 nan 8.150 nan 0.000 0.475 245 N N 0.000 118.747 118.700 0.079 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.171 53.050 0.201 0.000 0.885 245 N CB 0.000 38.681 38.487 0.323 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667