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 1slw_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQV DATA SEQUENCE RXLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKXX DATA SEQUENCE XXVATIALPS XScAPXAGTQ cLISGWGHTL XXXXNHPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.002 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 17 V N 4.238 124.172 119.914 0.033 0.000 2.715 17 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 17 V C 1.560 177.682 176.094 0.047 0.000 1.054 17 V CA 1.443 63.766 62.300 0.039 0.000 1.077 17 V CB 1.119 32.972 31.823 0.049 0.000 0.972 17 V HN 1.076 nan 8.190 nan 0.000 0.484 18 G N 3.262 112.083 108.800 0.035 0.000 2.184 18 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.264 18 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.264 18 G C 0.607 175.540 174.900 0.054 0.000 0.975 18 G CA 0.294 45.416 45.100 0.037 0.000 0.642 18 G HN 1.330 nan 8.290 nan 0.000 0.536 19 G N -0.548 108.269 108.800 0.028 0.000 2.508 19 G HA2 0.708 4.668 3.960 -0.000 0.000 0.278 19 G HA3 0.708 4.668 3.960 -0.000 0.000 0.278 19 G C -0.246 174.683 174.900 0.049 0.000 1.389 19 G CA -0.180 44.913 45.100 -0.012 0.000 1.050 19 G HN 1.399 nan 8.290 nan 0.000 0.522 20 Y N -3.265 117.028 120.300 -0.012 0.000 2.524 20 Y HA 0.630 5.180 4.550 -0.000 0.000 0.347 20 Y C 0.027 175.911 175.900 -0.026 0.000 1.005 20 Y CA -1.440 56.652 58.100 -0.013 0.000 1.025 20 Y CB 0.453 38.910 38.460 -0.006 0.000 1.275 20 Y HN 0.469 nan 8.280 nan 0.000 0.460 21 T N 2.806 117.420 114.554 0.100 0.000 2.908 21 T HA 0.140 4.490 4.350 -0.000 0.000 0.301 21 T C 0.116 174.873 174.700 0.095 0.000 1.019 21 T CA -0.096 62.018 62.100 0.023 0.000 1.152 21 T CB -0.375 68.535 68.868 0.070 0.000 0.966 21 T HN 0.792 nan 8.240 nan 0.000 0.540 22 c N 3.640 122.218 118.600 -0.036 0.000 2.580 22 c HA 0.282 4.852 4.570 -0.000 0.000 0.371 22 c C 1.174 175.400 174.090 0.226 0.000 1.308 22 c CA -0.962 55.399 56.329 0.053 0.000 2.428 22 c CB -0.086 42.371 42.510 -0.088 0.000 2.529 22 c HN 0.773 nan 8.230 nan 0.000 0.657 23 Q N 0.327 120.237 119.800 0.184 0.000 2.317 23 Q HA 0.252 4.592 4.340 -0.000 0.000 0.229 23 Q C -0.385 175.662 176.000 0.078 0.000 0.984 23 Q CA -0.318 55.563 55.803 0.129 0.000 0.911 23 Q CB 0.626 29.400 28.738 0.059 0.000 1.217 23 Q HN 0.590 nan 8.270 nan 0.000 0.501 24 E N 0.864 120.945 120.200 -0.197 0.000 2.392 24 E HA 0.102 4.452 4.350 -0.000 0.000 0.264 24 E C 0.833 177.367 176.600 -0.110 0.000 1.024 24 E CA 1.258 57.417 56.400 -0.403 0.000 0.903 24 E CB -0.021 29.411 29.700 -0.446 0.000 0.963 24 E HN 0.816 nan 8.360 nan 0.000 0.432 25 N N 0.745 119.420 118.700 -0.042 0.000 2.857 25 N HA -0.313 4.427 4.740 -0.000 0.000 0.242 25 N C 1.226 176.723 175.510 -0.022 0.000 0.983 25 N CA 1.733 54.772 53.050 -0.018 0.000 0.934 25 N CB -2.476 35.997 38.487 -0.024 0.000 1.115 25 N HN 0.533 nan 8.380 nan 0.000 0.593 26 S N -1.572 114.119 115.700 -0.015 0.000 2.387 26 S HA 0.268 4.738 4.470 -0.000 0.000 0.226 26 S C 1.010 175.551 174.600 -0.099 0.000 1.026 26 S CA 1.508 59.695 58.200 -0.022 0.000 0.972 26 S CB 0.054 63.263 63.200 0.015 0.000 0.814 26 S HN 1.197 nan 8.310 nan 0.000 0.477 27 V N 4.111 123.907 119.914 -0.197 0.000 2.205 27 V HA 0.308 4.428 4.120 -0.000 0.000 0.263 27 V C -1.725 174.052 176.094 -0.527 0.000 1.138 27 V CA -1.465 60.520 62.300 -0.525 0.000 1.059 27 V CB 0.645 32.159 31.823 -0.515 0.000 1.232 27 V HN 0.346 nan 8.190 nan 0.000 0.469 28 P HA -0.111 nan 4.420 nan 0.000 0.239 28 P C 0.716 177.980 177.300 -0.060 0.000 1.184 28 P CA 0.980 64.004 63.100 -0.127 0.000 0.760 28 P CB 0.038 31.731 31.700 -0.012 0.000 0.884 29 Y N -1.768 118.558 120.300 0.043 0.000 2.507 29 Y HA 0.376 4.926 4.550 0.000 0.000 0.263 29 Y C 1.234 177.165 175.900 0.052 0.000 1.093 29 Y CA -1.044 57.082 58.100 0.044 0.000 1.285 29 Y CB -1.325 37.154 38.460 0.031 0.000 1.115 29 Y HN -0.187 nan 8.280 nan 0.000 0.533 30 Q N 3.038 122.801 119.800 -0.062 0.000 2.274 30 Q HA 0.338 4.678 4.340 -0.000 0.000 0.280 30 Q C -0.243 175.852 176.000 0.158 0.000 1.047 30 Q CA -0.094 55.734 55.803 0.042 0.000 0.907 30 Q CB 0.908 29.550 28.738 -0.160 0.000 1.171 30 Q HN 0.392 nan 8.270 nan 0.000 0.381 31 V N 0.840 120.871 119.914 0.196 0.000 3.166 31 V HA 0.875 4.994 4.120 -0.000 0.000 0.317 31 V C -0.787 175.449 176.094 0.236 0.000 1.136 31 V CA -0.563 61.846 62.300 0.182 0.000 1.035 31 V CB 2.172 34.049 31.823 0.091 0.000 1.110 31 V HN 0.708 nan 8.190 nan 0.000 0.450 32 S N 1.663 117.414 115.700 0.085 0.000 2.756 32 S HA 0.589 5.059 4.470 -0.000 0.000 0.303 32 S C -0.800 173.693 174.600 -0.177 0.000 1.135 32 S CA -0.693 57.525 58.200 0.030 0.000 1.066 32 S CB 0.416 63.512 63.200 -0.173 0.000 1.008 32 S HN 0.803 nan 8.310 nan 0.000 0.482 33 L N 5.130 126.142 121.223 -0.352 0.000 2.325 33 L HA 0.367 4.707 4.340 -0.000 0.000 0.284 33 L C 0.519 176.927 176.870 -0.770 0.000 1.089 33 L CA -0.365 54.134 54.840 -0.569 0.000 0.836 33 L CB 0.077 41.679 42.059 -0.762 0.000 1.184 33 L HN 0.686 nan 8.230 nan 0.000 0.444 38 G N 1.146 109.900 108.800 -0.077 0.000 2.920 38 G HA2 0.470 4.430 3.960 -0.000 0.000 0.208 38 G HA3 0.470 4.430 3.960 -0.000 0.000 0.208 38 G C 0.127 175.150 174.900 0.205 0.000 1.159 38 G CA 1.044 46.204 45.100 0.100 0.000 0.784 38 G HN 1.068 nan 8.290 nan 0.000 0.535 39 Y N -3.160 117.174 120.300 0.056 0.000 2.895 39 Y HA 0.576 5.126 4.550 -0.000 0.000 0.339 39 Y C -0.899 175.085 175.900 0.139 0.000 1.363 39 Y CA -2.384 55.757 58.100 0.068 0.000 1.085 39 Y CB 0.423 38.925 38.460 0.070 0.000 1.500 39 Y HN 0.008 nan 8.280 nan 0.000 0.442 40 H N 1.186 120.281 119.070 0.042 0.000 2.620 40 H HA 0.457 5.013 4.556 -0.000 0.000 0.313 40 H C -0.293 175.126 175.328 0.152 0.000 1.075 40 H CA -0.319 55.688 56.048 -0.068 0.000 1.397 40 H CB 0.725 30.442 29.762 -0.075 0.000 1.446 40 H HN 0.618 nan 8.280 nan 0.000 0.493 41 F N 0.717 120.284 119.950 -0.638 0.000 2.856 41 F HA 0.438 4.965 4.527 -0.000 0.000 0.338 41 F C -0.450 175.102 175.800 -0.413 0.000 1.005 41 F CA -0.708 57.087 58.000 -0.342 0.000 1.155 41 F CB 0.023 38.917 39.000 -0.177 0.000 1.010 41 F HN 0.421 nan 8.300 nan 0.000 0.587 42 c N 0.668 118.618 118.600 -1.083 0.000 3.241 42 c HA 0.846 5.415 4.570 -0.000 0.000 0.312 42 c C 0.671 174.528 174.090 -0.389 0.000 1.350 42 c CA -0.457 55.528 56.329 -0.574 0.000 1.415 42 c CB 1.196 43.444 42.510 -0.437 0.000 1.770 42 c HN 0.702 nan 8.230 nan 0.000 0.466 43 G N -0.380 108.377 108.800 -0.072 0.000 2.887 43 G HA2 0.876 4.836 3.960 -0.000 0.000 0.277 43 G HA3 0.876 4.836 3.960 -0.000 0.000 0.277 43 G C -0.394 174.514 174.900 0.014 0.000 1.346 43 G CA 0.051 45.209 45.100 0.097 0.000 1.058 43 G HN 1.421 nan 8.290 nan 0.000 0.535 44 G N -1.986 106.856 108.800 0.071 0.000 2.488 44 G HA2 0.519 4.479 3.960 -0.000 0.000 0.301 44 G HA3 0.519 4.479 3.960 -0.000 0.000 0.301 44 G C -1.497 173.469 174.900 0.112 0.000 1.339 44 G CA -0.219 44.914 45.100 0.056 0.000 0.803 44 G HN 0.972 nan 8.290 nan 0.000 0.482 45 S N -0.591 115.173 115.700 0.107 0.000 2.594 45 S HA 0.506 4.976 4.470 -0.000 0.000 0.296 45 S C -0.790 173.887 174.600 0.127 0.000 1.124 45 S CA -0.475 57.814 58.200 0.148 0.000 1.011 45 S CB 1.700 64.950 63.200 0.083 0.000 1.016 45 S HN 0.788 nan 8.310 nan 0.000 0.485 46 L N 5.021 126.342 121.223 0.163 0.000 2.361 46 L HA 0.397 4.737 4.340 -0.000 0.000 0.278 46 L C 0.744 177.679 176.870 0.108 0.000 1.113 46 L CA 0.292 55.211 54.840 0.133 0.000 0.849 46 L CB 0.090 42.233 42.059 0.139 0.000 1.155 46 L HN 0.824 nan 8.230 nan 0.000 0.452 47 I N 1.428 122.056 120.570 0.097 0.000 3.708 47 I HA 0.343 4.513 4.170 -0.000 0.000 0.302 47 I C 0.129 176.284 176.117 0.063 0.000 1.255 47 I CA -0.092 61.243 61.300 0.058 0.000 1.362 47 I CB -0.071 37.955 38.000 0.042 0.000 1.100 47 I HN 0.666 nan 8.210 nan 0.000 0.434 48 N N 1.066 119.827 118.700 0.103 0.000 3.046 48 N HA 0.012 4.752 4.740 -0.000 0.000 0.243 48 N C -0.804 174.776 175.510 0.117 0.000 1.452 48 N CA -0.040 53.071 53.050 0.100 0.000 0.882 48 N CB 0.667 39.217 38.487 0.104 0.000 1.425 48 N HN 0.102 nan 8.380 nan 0.000 0.517 49 D N -1.599 118.859 120.400 0.096 0.000 2.400 49 D HA -0.070 4.570 4.640 -0.000 0.000 0.242 49 D C 0.613 176.954 176.300 0.068 0.000 1.077 49 D CA 0.966 55.012 54.000 0.076 0.000 0.943 49 D CB 0.184 41.019 40.800 0.057 0.000 0.882 49 D HN 0.644 nan 8.370 nan 0.000 0.529 50 Q N -1.792 118.070 119.800 0.104 0.000 1.842 50 Q HA 0.169 4.509 4.340 -0.000 0.000 0.180 50 Q C -1.354 174.572 176.000 -0.123 0.000 0.751 50 Q CA -0.460 55.341 55.803 -0.002 0.000 0.861 50 Q CB 0.565 29.296 28.738 -0.012 0.000 1.223 50 Q HN 0.286 nan 8.270 nan 0.000 0.401 51 W N 0.135 121.428 121.300 -0.011 0.000 2.915 51 W HA 0.646 5.306 4.660 0.000 0.000 0.337 51 W C -0.864 175.650 176.519 -0.009 0.000 1.102 51 W CA -0.598 56.735 57.345 -0.020 0.000 1.224 51 W CB 1.810 31.245 29.460 -0.041 0.000 1.416 51 W HN -0.249 nan 8.180 nan 0.000 0.503 52 V N 3.183 123.230 119.914 0.223 0.000 2.709 52 V HA 0.494 4.614 4.120 -0.000 0.000 0.308 52 V C -0.491 175.687 176.094 0.140 0.000 1.062 52 V CA -1.149 61.235 62.300 0.139 0.000 0.901 52 V CB 1.619 33.482 31.823 0.066 0.000 1.003 52 V HN 0.291 nan 8.190 nan 0.000 0.425 53 V N 3.236 123.214 119.914 0.106 0.000 2.567 53 V HA 0.781 4.901 4.120 -0.000 0.000 0.289 53 V C 0.302 176.426 176.094 0.050 0.000 1.049 53 V CA 0.287 62.638 62.300 0.086 0.000 0.969 53 V CB 1.619 33.482 31.823 0.066 0.000 0.995 53 V HN 1.007 nan 8.190 nan 0.000 0.471 54 S N 2.127 117.843 115.700 0.028 0.000 2.661 54 S HA 0.764 5.234 4.470 -0.000 0.000 0.268 54 S C -0.922 173.633 174.600 -0.075 0.000 1.162 54 S CA 0.040 58.224 58.200 -0.025 0.000 0.817 54 S CB 1.522 64.694 63.200 -0.047 0.000 1.141 54 S HN 1.210 nan 8.310 nan 0.000 0.477 55 A N 1.123 123.846 122.820 -0.162 0.000 2.328 55 A HA 0.701 5.021 4.320 -0.000 0.000 0.284 55 A C 1.313 178.678 177.584 -0.365 0.000 1.160 55 A CA 0.232 52.108 52.037 -0.267 0.000 0.818 55 A CB 0.204 18.978 19.000 -0.377 0.000 1.087 55 A HN 1.521 nan 8.150 nan 0.000 0.504 56 A N 1.758 124.318 122.820 -0.432 0.000 2.032 56 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 56 A C 1.663 178.978 177.584 -0.449 0.000 1.165 56 A CA 1.844 53.518 52.037 -0.606 0.000 0.645 56 A CB -0.968 17.227 19.000 -1.342 0.000 0.807 56 A HN 1.081 nan 8.150 nan 0.000 0.453 57 H N -2.775 116.146 119.070 -0.248 0.000 2.553 57 H HA 0.094 4.650 4.556 -0.000 0.000 0.269 57 H C 1.019 176.416 175.328 0.115 0.000 1.011 57 H CA 0.864 56.951 56.048 0.065 0.000 1.150 57 H CB -0.596 29.267 29.762 0.168 0.000 1.339 57 H HN 0.404 nan 8.280 nan 0.000 0.604 58 c N 0.689 119.208 118.600 -0.135 0.000 2.791 58 c HA 0.097 4.667 4.570 -0.000 0.000 0.270 58 c C 0.766 174.955 174.090 0.164 0.000 1.257 58 c CA -0.694 55.675 56.329 0.068 0.000 1.699 58 c CB -2.008 40.488 42.510 -0.023 0.000 1.904 58 c HN 0.573 nan 8.230 nan 0.000 0.603 59 Y N 3.214 123.531 120.300 0.029 0.000 2.811 59 Y HA 0.187 4.737 4.550 0.000 0.000 0.334 59 Y C 0.380 176.286 175.900 0.010 0.000 1.247 59 Y CA 1.119 59.240 58.100 0.034 0.000 1.526 59 Y CB 0.112 38.594 38.460 0.037 0.000 1.284 59 Y HN 0.267 nan 8.280 nan 0.000 0.586 60 K N 2.834 122.643 120.400 -0.985 0.000 2.572 60 K HA 0.145 4.465 4.320 -0.000 0.000 0.263 60 K C 0.347 176.438 176.600 -0.849 0.000 0.932 60 K CA -0.032 55.831 56.287 -0.707 0.000 0.838 60 K CB 1.919 34.161 32.500 -0.430 0.000 1.366 60 K HN 0.612 nan 8.250 nan 0.000 0.425 61 S N -0.138 115.270 115.700 -0.486 0.000 2.402 61 S HA -0.116 4.353 4.470 -0.000 0.000 0.229 61 S C 1.155 175.647 174.600 -0.180 0.000 1.021 61 S CA 0.500 58.549 58.200 -0.252 0.000 0.974 61 S CB -0.363 62.802 63.200 -0.058 0.000 0.800 61 S HN 0.636 nan 8.310 nan 0.000 0.484 62 R N 0.917 121.314 120.500 -0.171 0.000 2.275 62 R HA 0.807 5.147 4.340 -0.000 0.000 0.326 62 R C -0.745 175.489 176.300 -0.110 0.000 0.973 62 R CA -0.493 55.537 56.100 -0.116 0.000 0.854 62 R CB -0.430 29.817 30.300 -0.089 0.000 1.156 62 R HN 0.527 nan 8.270 nan 0.000 0.487 63 I N 1.584 122.099 120.570 -0.091 0.000 2.499 63 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 63 I C -0.374 175.694 176.117 -0.081 0.000 1.048 63 I CA -0.916 60.352 61.300 -0.054 0.000 1.062 63 I CB 2.647 40.618 38.000 -0.047 0.000 1.238 63 I HN 0.697 nan 8.210 nan 0.000 0.426 64 Q N 5.891 125.629 119.800 -0.103 0.000 2.333 64 Q HA 0.550 4.890 4.340 -0.000 0.000 0.268 64 Q C -1.623 174.268 176.000 -0.181 0.000 1.007 64 Q CA -0.621 55.101 55.803 -0.134 0.000 0.810 64 Q CB 2.204 30.848 28.738 -0.156 0.000 1.264 64 Q HN 0.514 nan 8.270 nan 0.000 0.452 65 V N 4.195 124.022 119.914 -0.144 0.000 2.686 65 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 65 V C 0.282 176.289 176.094 -0.145 0.000 1.057 65 V CA -0.248 61.971 62.300 -0.135 0.000 1.012 65 V CB 1.408 33.186 31.823 -0.076 0.000 1.006 65 V HN 0.844 nan 8.190 nan 0.000 0.477 69 G N -0.005 108.872 108.800 0.129 0.000 2.353 69 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.258 69 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.258 69 G C 0.386 175.386 174.900 0.167 0.000 1.013 69 G CA 0.689 45.863 45.100 0.122 0.000 0.622 69 G HN 0.596 nan 8.290 nan 0.000 0.535 70 E N -0.131 120.191 120.200 0.204 0.000 2.492 70 E HA 0.176 4.526 4.350 -0.000 0.000 0.266 70 E C 1.007 177.867 176.600 0.434 0.000 1.047 70 E CA 0.789 57.332 56.400 0.239 0.000 0.968 70 E CB 0.692 30.433 29.700 0.069 0.000 0.960 70 E HN 0.649 nan 8.360 nan 0.000 0.452 71 H N 1.152 120.414 119.070 0.320 0.000 1.690 71 H HA 0.019 4.574 4.556 -0.000 0.000 0.146 71 H C -0.312 175.254 175.328 0.397 0.000 1.057 71 H CA -0.183 56.069 56.048 0.341 0.000 1.041 71 H CB 0.825 30.680 29.762 0.157 0.000 0.775 71 H HN 0.365 nan 8.280 nan 0.000 0.305 72 N N 1.934 120.812 118.700 0.297 0.000 2.485 72 N HA 0.087 4.827 4.740 -0.000 0.000 0.243 72 N C 0.782 176.283 175.510 -0.014 0.000 0.987 72 N CA -0.112 53.033 53.050 0.158 0.000 0.940 72 N CB 0.878 39.456 38.487 0.152 0.000 1.122 72 N HN 0.356 nan 8.380 nan 0.000 0.509 73 I N 3.587 124.008 120.570 -0.248 0.000 2.315 73 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 73 I C 1.393 177.348 176.117 -0.270 0.000 1.117 73 I CA 1.163 62.123 61.300 -0.567 0.000 1.404 73 I CB -0.001 37.281 38.000 -1.196 0.000 1.071 73 I HN 0.522 nan 8.210 nan 0.000 0.419 74 N N 0.010 118.624 118.700 -0.143 0.000 2.446 74 N HA 0.033 4.773 4.740 -0.000 0.000 0.179 74 N C 0.291 175.790 175.510 -0.018 0.000 1.054 74 N CA 0.928 53.939 53.050 -0.065 0.000 0.905 74 N CB 0.317 38.784 38.487 -0.033 0.000 0.973 74 N HN 0.340 nan 8.380 nan 0.000 0.448 75 V N -1.776 118.137 119.914 -0.001 0.000 3.040 75 V HA 0.522 4.642 4.120 -0.000 0.000 0.312 75 V C -0.458 175.657 176.094 0.035 0.000 1.115 75 V CA -1.115 61.198 62.300 0.022 0.000 0.998 75 V CB 2.138 33.977 31.823 0.026 0.000 1.042 75 V HN -0.162 nan 8.190 nan 0.000 0.433 76 L N 3.360 124.600 121.223 0.028 0.000 2.350 76 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 76 L C 0.931 177.804 176.870 0.005 0.000 1.099 76 L CA -0.122 54.724 54.840 0.010 0.000 0.808 76 L CB 1.245 43.290 42.059 -0.023 0.000 1.149 76 L HN 0.994 nan 8.230 nan 0.000 0.442 77 E N 1.525 121.726 120.200 0.001 0.000 2.846 77 E HA 0.261 4.611 4.350 -0.000 0.000 0.211 77 E C 0.744 177.337 176.600 -0.013 0.000 0.975 77 E CA 0.524 56.927 56.400 0.004 0.000 1.211 77 E CB 1.177 30.895 29.700 0.030 0.000 1.052 77 E HN 0.910 nan 8.360 nan 0.000 0.487 78 G N 2.342 111.120 108.800 -0.036 0.000 3.349 78 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.202 78 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.202 78 G C -0.231 174.637 174.900 -0.054 0.000 1.588 78 G CA -0.232 44.842 45.100 -0.044 0.000 1.198 78 G HN 0.273 nan 8.290 nan 0.000 0.588 79 N N 2.900 121.582 118.700 -0.030 0.000 2.399 79 N HA 0.389 5.129 4.740 -0.000 0.000 0.259 79 N C 1.161 176.653 175.510 -0.031 0.000 1.160 79 N CA 0.353 53.390 53.050 -0.023 0.000 0.946 79 N CB 1.047 39.536 38.487 0.003 0.000 1.156 79 N HN 0.688 nan 8.380 nan 0.000 0.489 80 E N 2.825 122.973 120.200 -0.087 0.000 2.115 80 E HA -0.054 4.296 4.350 -0.000 0.000 0.213 80 E C -0.346 176.239 176.600 -0.024 0.000 0.936 80 E CA 0.517 56.814 56.400 -0.172 0.000 0.947 80 E CB -0.054 29.372 29.700 -0.457 0.000 1.169 80 E HN 0.363 nan 8.360 nan 0.000 0.497 81 Q N 0.666 120.445 119.800 -0.035 0.000 2.430 81 Q HA -0.118 4.222 4.340 -0.000 0.000 0.333 81 Q C -1.446 174.743 176.000 0.316 0.000 1.447 81 Q CA 0.445 56.305 55.803 0.096 0.000 0.852 81 Q CB -1.832 26.960 28.738 0.091 0.000 1.101 81 Q HN 0.280 nan 8.270 nan 0.000 0.345 82 F N 0.868 120.803 119.950 -0.025 0.000 2.361 82 F HA 0.521 5.048 4.527 -0.000 0.000 0.364 82 F C 0.628 176.407 175.800 -0.035 0.000 1.117 82 F CA -1.311 56.668 58.000 -0.034 0.000 1.071 82 F CB 1.428 40.407 39.000 -0.036 0.000 1.188 82 F HN -0.048 nan 8.300 nan 0.000 0.464 83 V N 3.759 123.735 119.914 0.105 0.000 2.656 83 V HA 0.417 4.537 4.120 -0.000 0.000 0.307 83 V C -0.182 175.898 176.094 -0.024 0.000 1.051 83 V CA -1.132 61.187 62.300 0.031 0.000 0.893 83 V CB 2.156 33.984 31.823 0.008 0.000 0.999 83 V HN 0.477 nan 8.190 nan 0.000 0.426 84 N N 2.108 120.788 118.700 -0.032 0.000 2.530 84 N HA 0.591 5.331 4.740 -0.000 0.000 0.277 84 N C 0.008 175.471 175.510 -0.080 0.000 1.168 84 N CA -0.194 52.823 53.050 -0.056 0.000 0.979 84 N CB 1.645 40.105 38.487 -0.045 0.000 1.141 84 N HN 0.931 nan 8.380 nan 0.000 0.459 85 A N 0.592 123.358 122.820 -0.090 0.000 2.362 85 A HA 0.562 4.882 4.320 -0.000 0.000 0.276 85 A C 0.871 178.392 177.584 -0.106 0.000 1.153 85 A CA -0.169 51.801 52.037 -0.112 0.000 0.813 85 A CB 0.222 19.161 19.000 -0.101 0.000 1.081 85 A HN 0.746 nan 8.150 nan 0.000 0.507 86 A N 2.858 125.595 122.820 -0.138 0.000 1.887 86 A HA 0.264 4.584 4.320 -0.000 0.000 0.210 86 A C 0.964 178.489 177.584 -0.099 0.000 1.221 86 A CA 0.857 52.826 52.037 -0.114 0.000 0.635 86 A CB 0.042 18.960 19.000 -0.137 0.000 0.881 86 A HN 0.575 nan 8.150 nan 0.000 0.456 87 K N 0.031 120.339 120.400 -0.154 0.000 2.221 87 K HA 0.642 4.962 4.320 -0.000 0.000 0.258 87 K C -1.341 175.230 176.600 -0.048 0.000 0.944 87 K CA -0.160 56.074 56.287 -0.090 0.000 0.823 87 K CB 1.763 34.184 32.500 -0.131 0.000 1.113 87 K HN 0.286 nan 8.250 nan 0.000 0.431 88 I N 4.284 124.899 120.570 0.076 0.000 2.750 88 I HA 0.283 4.453 4.170 -0.000 0.000 0.279 88 I C -0.102 176.162 176.117 0.245 0.000 1.206 88 I CA -0.390 61.004 61.300 0.156 0.000 1.101 88 I CB 0.476 38.587 38.000 0.185 0.000 1.431 88 I HN 0.340 nan 8.210 nan 0.000 0.551 89 I N 4.507 125.219 120.570 0.237 0.000 2.372 89 I HA 0.084 4.254 4.170 -0.000 0.000 0.298 89 I C 0.799 177.099 176.117 0.305 0.000 1.137 89 I CA 0.100 61.556 61.300 0.260 0.000 1.314 89 I CB 0.116 38.276 38.000 0.266 0.000 1.444 89 I HN 0.468 nan 8.210 nan 0.000 0.541 90 K N 5.871 126.416 120.400 0.242 0.000 2.270 90 K HA 0.081 4.401 4.320 -0.000 0.000 0.276 90 K C 0.375 177.145 176.600 0.284 0.000 1.023 90 K CA -0.594 55.810 56.287 0.195 0.000 0.955 90 K CB 0.610 33.143 32.500 0.056 0.000 0.975 90 K HN 0.427 nan 8.250 nan 0.000 0.471 91 H N 5.328 124.435 119.070 0.062 0.000 3.034 91 H HA -0.006 4.550 4.556 -0.000 0.000 0.324 91 H C -1.729 173.586 175.328 -0.022 0.000 1.015 91 H CA -1.312 54.610 56.048 -0.211 0.000 1.429 91 H CB 1.170 30.568 29.762 -0.607 0.000 1.429 91 H HN 0.504 nan 8.280 nan 0.000 0.585 92 P HA -0.085 nan 4.420 nan 0.000 0.239 92 P C 0.302 177.720 177.300 0.197 0.000 1.184 92 P CA 0.815 64.050 63.100 0.225 0.000 0.760 92 P CB 0.400 32.212 31.700 0.187 0.000 0.884 93 N N -1.056 117.776 118.700 0.220 0.000 2.307 93 N HA 0.067 4.807 4.740 -0.000 0.000 0.248 93 N C -0.797 174.690 175.510 -0.038 0.000 1.322 93 N CA -0.697 52.366 53.050 0.022 0.000 0.861 93 N CB -0.156 38.303 38.487 -0.046 0.000 1.303 93 N HN -0.171 nan 8.380 nan 0.000 0.498 94 F N 1.607 121.487 119.950 -0.117 0.000 2.543 94 F HA 0.294 4.821 4.527 -0.000 0.000 0.375 94 F C -0.041 175.710 175.800 -0.082 0.000 1.075 94 F CA -0.636 57.294 58.000 -0.116 0.000 1.225 94 F CB 0.490 39.456 39.000 -0.056 0.000 1.099 94 F HN 0.036 nan 8.300 nan 0.000 0.561 95 D N 5.691 125.730 120.400 -0.601 0.000 2.453 95 D HA 0.211 4.851 4.640 -0.000 0.000 0.238 95 D C 0.886 176.699 176.300 -0.811 0.000 1.088 95 D CA -0.605 53.041 54.000 -0.590 0.000 0.854 95 D CB 0.880 41.509 40.800 -0.285 0.000 1.076 95 D HN 0.699 nan 8.370 nan 0.000 0.533 96 R N 2.939 122.928 120.500 -0.852 0.000 2.235 96 R HA 0.036 4.376 4.340 -0.000 0.000 0.213 96 R C 0.880 176.982 176.300 -0.330 0.000 1.059 96 R CA 0.818 56.564 56.100 -0.589 0.000 0.997 96 R CB 0.106 30.174 30.300 -0.386 0.000 0.884 96 R HN 0.196 nan 8.270 nan 0.000 0.462 97 K N 0.523 120.748 120.400 -0.292 0.000 2.167 97 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 97 K C 1.605 178.059 176.600 -0.244 0.000 1.052 97 K CA 1.727 57.879 56.287 -0.224 0.000 0.956 97 K CB 0.257 32.651 32.500 -0.176 0.000 0.735 97 K HN 0.437 nan 8.250 nan 0.000 0.451 98 T N -2.197 112.207 114.554 -0.251 0.000 2.990 98 T HA 0.216 4.566 4.350 -0.000 0.000 0.249 98 T C 0.982 175.512 174.700 -0.282 0.000 1.039 98 T CA -0.299 61.653 62.100 -0.246 0.000 1.036 98 T CB 0.139 68.913 68.868 -0.156 0.000 0.994 98 T HN 0.164 nan 8.240 nan 0.000 0.489 99 L N 0.320 121.404 121.223 -0.231 0.000 4.560 99 L HA -0.166 4.174 4.340 -0.000 0.000 0.415 99 L C 0.113 177.049 176.870 0.110 0.000 1.123 99 L CA 0.168 54.973 54.840 -0.058 0.000 0.991 99 L CB -2.266 39.646 42.059 -0.246 0.000 2.127 99 L HN 0.437 nan 8.230 nan 0.000 0.765 100 N N 1.579 120.296 118.700 0.027 0.000 2.508 100 N HA 0.163 4.903 4.740 -0.000 0.000 0.264 100 N C 0.791 176.371 175.510 0.117 0.000 1.216 100 N CA 0.570 53.664 53.050 0.073 0.000 0.943 100 N CB 0.387 38.875 38.487 0.002 0.000 1.113 100 N HN 0.215 nan 8.380 nan 0.000 0.447 101 N N 0.768 119.533 118.700 0.108 0.000 2.740 101 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 101 N C -1.362 174.145 175.510 -0.005 0.000 1.062 101 N CA 0.672 53.712 53.050 -0.017 0.000 0.704 101 N CB -1.269 37.069 38.487 -0.247 0.000 0.968 101 N HN 0.673 nan 8.380 nan 0.000 0.547 102 D N 1.140 121.572 120.400 0.053 0.000 2.517 102 D HA 0.444 5.084 4.640 -0.000 0.000 0.220 102 D C 0.068 176.230 176.300 -0.230 0.000 1.158 102 D CA -0.055 53.910 54.000 -0.059 0.000 0.992 102 D CB -0.114 40.806 40.800 0.199 0.000 1.058 102 D HN 0.481 nan 8.370 nan 0.000 0.516 103 I N 2.085 122.456 120.570 -0.332 0.000 2.913 103 I HA 0.479 4.649 4.170 -0.000 0.000 0.302 103 I C -1.867 174.192 176.117 -0.096 0.000 1.246 103 I CA -1.020 60.144 61.300 -0.227 0.000 1.010 103 I CB 1.883 39.680 38.000 -0.338 0.000 1.259 103 I HN 0.215 nan 8.210 nan 0.000 0.434 104 M N 7.203 126.825 119.600 0.036 0.000 2.413 104 M HA 0.513 4.993 4.480 -0.000 0.000 0.287 104 M C -2.371 174.050 176.300 0.200 0.000 1.186 104 M CA -0.633 54.756 55.300 0.148 0.000 0.927 104 M CB 2.319 34.947 32.600 0.046 0.000 1.715 104 M HN 0.496 nan 8.290 nan 0.000 0.478 105 L N 5.214 126.597 121.223 0.266 0.000 2.333 105 L HA 0.613 4.953 4.340 -0.000 0.000 0.280 105 L C -1.129 175.925 176.870 0.307 0.000 1.004 105 L CA -0.674 54.337 54.840 0.285 0.000 0.820 105 L CB 2.030 44.227 42.059 0.230 0.000 1.247 105 L HN 0.682 nan 8.230 nan 0.000 0.416 106 I N 3.653 124.354 120.570 0.217 0.000 2.362 106 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 106 I C -0.106 175.871 176.117 -0.234 0.000 0.994 106 I CA -0.537 60.770 61.300 0.012 0.000 1.158 106 I CB 1.886 39.877 38.000 -0.014 0.000 1.315 106 I HN 0.508 nan 8.210 nan 0.000 0.451 107 K N 7.169 127.197 120.400 -0.620 0.000 2.201 107 K HA 0.531 4.851 4.320 -0.000 0.000 0.278 107 K C -0.949 175.332 176.600 -0.531 0.000 1.027 107 K CA -0.572 55.064 56.287 -1.085 0.000 0.909 107 K CB 0.970 32.574 32.500 -1.494 0.000 1.062 107 K HN 0.554 nan 8.250 nan 0.000 0.465 108 L N 3.910 124.877 121.223 -0.427 0.000 2.305 108 L HA 0.088 4.428 4.340 -0.000 0.000 0.281 108 L C 1.659 178.407 176.870 -0.203 0.000 1.085 108 L CA -0.410 54.292 54.840 -0.230 0.000 0.813 108 L CB 1.522 43.495 42.059 -0.143 0.000 1.157 108 L HN 0.873 nan 8.230 nan 0.000 0.436 109 S N 0.806 116.421 115.700 -0.142 0.000 2.441 109 S HA -0.121 4.349 4.470 -0.000 0.000 0.242 109 S C 0.652 175.203 174.600 -0.081 0.000 1.018 109 S CA 0.856 58.993 58.200 -0.106 0.000 0.988 109 S CB -0.418 62.739 63.200 -0.072 0.000 0.778 109 S HN 0.745 nan 8.310 nan 0.000 0.498 110 S N 0.371 116.028 115.700 -0.072 0.000 2.537 110 S HA 0.650 5.120 4.470 -0.000 0.000 0.270 110 S C -3.235 171.341 174.600 -0.039 0.000 1.142 110 S CA -1.704 56.469 58.200 -0.045 0.000 0.870 110 S CB 1.704 64.888 63.200 -0.027 0.000 1.112 110 S HN 0.110 nan 8.310 nan 0.000 0.466 111 P HA 0.256 nan 4.420 nan 0.000 0.272 111 P C -0.663 176.639 177.300 0.004 0.000 1.248 111 P CA -0.331 62.766 63.100 -0.005 0.000 0.799 111 P CB 0.359 32.064 31.700 0.009 0.000 0.997 112 V N -1.222 118.702 119.914 0.017 0.000 2.881 112 V HA 0.694 4.814 4.120 -0.000 0.000 0.316 112 V C 0.765 176.874 176.094 0.025 0.000 1.070 112 V CA -0.366 61.949 62.300 0.024 0.000 0.976 112 V CB 1.218 33.063 31.823 0.036 0.000 1.038 112 V HN 0.895 nan 8.190 nan 0.000 0.446 119 A N 1.461 124.340 122.820 0.098 0.000 2.547 119 A HA 0.728 5.048 4.320 -0.000 0.000 0.300 119 A C -0.568 177.111 177.584 0.159 0.000 1.061 119 A CA -0.386 51.720 52.037 0.115 0.000 0.808 119 A CB 1.528 20.598 19.000 0.116 0.000 1.304 119 A HN 0.818 nan 8.150 nan 0.000 0.393 120 T N 2.452 117.075 114.554 0.114 0.000 2.928 120 T HA 0.311 4.661 4.350 -0.000 0.000 0.305 120 T C 0.402 175.147 174.700 0.076 0.000 1.035 120 T CA 0.835 62.992 62.100 0.096 0.000 1.145 120 T CB -0.076 68.831 68.868 0.064 0.000 0.963 120 T HN 0.544 nan 8.240 nan 0.000 0.545 121 I N 2.763 123.345 120.570 0.020 0.000 2.428 121 I HA 0.559 4.729 4.170 -0.000 0.000 0.296 121 I C 0.365 176.428 176.117 -0.091 0.000 0.985 121 I CA -0.944 60.281 61.300 -0.124 0.000 1.260 121 I CB 0.905 38.675 38.000 -0.383 0.000 1.389 121 I HN 0.651 nan 8.210 nan 0.000 0.484 122 A N 8.081 130.844 122.820 -0.095 0.000 2.409 122 A HA 0.372 4.692 4.320 -0.000 0.000 0.267 122 A C -0.249 177.297 177.584 -0.065 0.000 1.127 122 A CA -0.383 51.618 52.037 -0.060 0.000 0.795 122 A CB 0.083 19.057 19.000 -0.044 0.000 1.061 122 A HN 0.764 nan 8.150 nan 0.000 0.502 123 L N 4.591 125.790 121.223 -0.041 0.000 2.461 123 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 123 L C -1.509 175.349 176.870 -0.020 0.000 1.197 123 L CA -1.413 53.411 54.840 -0.027 0.000 0.836 123 L CB 0.699 42.748 42.059 -0.017 0.000 1.105 123 L HN 0.556 nan 8.230 nan 0.000 0.477 124 P HA 0.039 nan 4.420 nan 0.000 0.268 124 P C -0.796 176.504 177.300 0.001 0.000 1.205 124 P CA -0.286 62.811 63.100 -0.005 0.000 0.771 124 P CB 0.989 32.694 31.700 0.008 0.000 0.858 128 c N 2.501 121.104 118.600 0.005 0.000 2.648 128 c HA 0.683 5.253 4.570 -0.000 0.000 0.419 128 c C 1.453 175.542 174.090 -0.002 0.000 1.352 128 c CA 0.044 56.377 56.329 0.006 0.000 1.816 128 c CB -1.053 41.462 42.510 0.009 0.000 2.598 128 c HN 1.073 nan 8.230 nan 0.000 0.598 129 A N 6.808 129.624 122.820 -0.007 0.000 2.409 129 A HA 0.579 4.899 4.320 -0.000 0.000 0.262 129 A C -1.194 176.381 177.584 -0.014 0.000 1.113 129 A CA -0.761 51.268 52.037 -0.013 0.000 0.790 129 A CB -0.174 18.812 19.000 -0.023 0.000 1.046 129 A HN 0.808 nan 8.150 nan 0.000 0.496 133 G N -0.386 108.397 108.800 -0.028 0.000 2.284 133 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.247 133 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.247 133 G C 0.890 175.777 174.900 -0.021 0.000 1.012 133 G CA 1.096 46.185 45.100 -0.020 0.000 0.618 133 G HN 2.569 nan 8.290 nan 0.000 0.521 134 T N 0.448 114.985 114.554 -0.028 0.000 2.916 134 T HA 0.514 4.864 4.350 -0.000 0.000 0.303 134 T C 0.157 174.835 174.700 -0.037 0.000 1.025 134 T CA -0.069 62.015 62.100 -0.026 0.000 1.142 134 T CB 1.565 70.416 68.868 -0.028 0.000 0.947 134 T HN 0.309 nan 8.240 nan 0.000 0.544 135 Q N 1.751 121.539 119.800 -0.019 0.000 2.296 135 Q HA 0.357 4.697 4.340 -0.000 0.000 0.262 135 Q C -0.326 175.661 176.000 -0.022 0.000 0.981 135 Q CA -0.211 55.585 55.803 -0.012 0.000 0.905 135 Q CB 1.016 29.765 28.738 0.019 0.000 1.186 135 Q HN 0.826 nan 8.270 nan 0.000 0.399 136 c N 2.120 120.694 118.600 -0.044 0.000 2.848 136 c HA 0.655 5.225 4.570 -0.000 0.000 0.317 136 c C -0.390 173.682 174.090 -0.030 0.000 1.260 136 c CA -0.909 55.388 56.329 -0.053 0.000 1.656 136 c CB 1.444 43.886 42.510 -0.114 0.000 2.174 136 c HN 0.765 nan 8.230 nan 0.000 0.479 137 L N 2.213 123.427 121.223 -0.015 0.000 2.305 137 L HA 0.733 5.073 4.340 -0.000 0.000 0.284 137 L C -0.773 176.083 176.870 -0.024 0.000 1.013 137 L CA 0.008 54.852 54.840 0.007 0.000 0.819 137 L CB 0.425 42.517 42.059 0.056 0.000 1.227 137 L HN 0.588 nan 8.230 nan 0.000 0.417 138 I N 3.916 124.454 120.570 -0.052 0.000 2.525 138 I HA 0.716 4.886 4.170 -0.000 0.000 0.301 138 I C -0.194 175.871 176.117 -0.087 0.000 0.992 138 I CA -0.411 60.856 61.300 -0.055 0.000 1.162 138 I CB 1.994 39.965 38.000 -0.049 0.000 1.332 138 I HN 0.762 nan 8.210 nan 0.000 0.458 139 S N 2.665 118.313 115.700 -0.086 0.000 2.550 139 S HA 0.976 5.446 4.470 -0.000 0.000 0.270 139 S C -0.655 173.813 174.600 -0.219 0.000 1.145 139 S CA -0.616 57.465 58.200 -0.199 0.000 0.852 139 S CB 2.237 65.291 63.200 -0.243 0.000 1.119 139 S HN 1.239 nan 8.310 nan 0.000 0.465 140 G N 0.042 108.615 108.800 -0.380 0.000 2.325 140 G HA2 0.376 4.336 3.960 -0.000 0.000 0.297 140 G HA3 0.376 4.336 3.960 -0.000 0.000 0.297 140 G C -1.513 173.138 174.900 -0.414 0.000 1.448 140 G CA -0.854 44.032 45.100 -0.356 0.000 0.838 140 G HN 0.662 nan 8.290 nan 0.000 0.579 141 W N 1.656 122.903 121.300 -0.089 0.000 2.824 141 W HA 0.445 5.105 4.660 0.000 0.000 0.435 141 W C 0.887 177.399 176.519 -0.013 0.000 0.765 141 W CA -0.142 57.120 57.345 -0.138 0.000 2.346 141 W CB 0.754 29.992 29.460 -0.370 0.000 1.275 141 W HN 0.794 nan 8.180 nan 0.000 0.831 142 G N -0.384 108.511 108.800 0.158 0.000 2.543 142 G HA2 0.184 4.144 3.960 -0.000 0.000 0.290 142 G HA3 0.184 4.144 3.960 -0.000 0.000 0.290 142 G C -0.444 174.495 174.900 0.065 0.000 1.310 142 G CA -0.681 44.479 45.100 0.100 0.000 1.025 142 G HN 0.287 nan 8.290 nan 0.000 0.502 143 H N -1.253 117.759 119.070 -0.097 0.000 2.972 143 H HA 0.087 4.644 4.556 0.000 0.000 0.343 143 H C 1.205 176.482 175.328 -0.084 0.000 1.054 143 H CA 0.579 56.524 56.048 -0.171 0.000 1.412 143 H CB 0.838 30.515 29.762 -0.142 0.000 1.385 143 H HN 0.528 nan 8.280 nan 0.000 0.600 144 T N 1.089 115.669 114.554 0.043 0.000 2.985 144 T HA 0.216 4.566 4.350 -0.000 0.000 0.254 144 T C 0.595 175.304 174.700 0.016 0.000 1.021 144 T CA -0.015 62.098 62.100 0.022 0.000 0.957 144 T CB 0.364 69.238 68.868 0.011 0.000 1.047 144 T HN 0.623 nan 8.240 nan 0.000 0.511 151 H N 2.291 121.379 119.070 0.030 0.000 2.866 151 H HA 0.447 5.003 4.556 0.000 0.000 0.287 151 H C -2.554 172.826 175.328 0.087 0.000 1.106 151 H CA -0.951 55.148 56.048 0.085 0.000 1.396 151 H CB 1.604 31.410 29.762 0.074 0.000 1.469 151 H HN 0.550 nan 8.280 nan 0.000 0.500 152 P HA 0.048 nan 4.420 nan 0.000 0.271 152 P C -0.095 177.333 177.300 0.212 0.000 1.216 152 P CA -0.161 63.031 63.100 0.154 0.000 0.776 152 P CB 1.769 33.526 31.700 0.096 0.000 0.881 153 D N 1.024 121.520 120.400 0.159 0.000 2.277 153 D HA 0.078 4.718 4.640 -0.000 0.000 0.209 153 D C 0.452 176.880 176.300 0.214 0.000 0.970 153 D CA 0.862 54.944 54.000 0.135 0.000 0.874 153 D CB -0.191 40.658 40.800 0.082 0.000 0.982 153 D HN 0.255 nan 8.370 nan 0.000 0.504 154 L N 0.917 122.231 121.223 0.151 0.000 2.334 154 L HA 0.312 4.652 4.340 -0.000 0.000 0.277 154 L C -0.052 176.736 176.870 -0.137 0.000 1.075 154 L CA -0.976 53.867 54.840 0.005 0.000 0.804 154 L CB 0.478 42.512 42.059 -0.043 0.000 1.174 154 L HN -0.157 nan 8.230 nan 0.000 0.438 155 L N 2.983 123.931 121.223 -0.459 0.000 2.540 155 L HA 0.084 4.424 4.340 -0.000 0.000 0.276 155 L C 0.037 176.576 176.870 -0.551 0.000 1.212 155 L CA 0.849 55.163 54.840 -0.877 0.000 0.893 155 L CB -0.104 41.425 42.059 -0.883 0.000 1.138 155 L HN 0.547 nan 8.230 nan 0.000 0.491 156 Q N 3.818 123.300 119.800 -0.530 0.000 2.215 156 Q HA 0.481 4.821 4.340 -0.000 0.000 0.256 156 Q C -0.829 174.910 176.000 -0.435 0.000 0.972 156 Q CA -0.357 55.219 55.803 -0.379 0.000 0.889 156 Q CB 1.875 30.454 28.738 -0.264 0.000 1.281 156 Q HN 0.738 nan 8.270 nan 0.000 0.456 157 c N 1.111 119.374 118.600 -0.561 0.000 2.994 157 c HA 0.802 5.372 4.570 -0.000 0.000 0.304 157 c C -1.177 172.505 174.090 -0.680 0.000 1.273 157 c CA -0.592 55.355 56.329 -0.637 0.000 1.537 157 c CB 2.020 44.065 42.510 -0.775 0.000 2.001 157 c HN 0.767 nan 8.230 nan 0.000 0.471 158 L N 2.436 123.460 121.223 -0.332 0.000 2.641 158 L HA 0.445 4.785 4.340 -0.000 0.000 0.261 158 L C -1.723 175.188 176.870 0.067 0.000 0.926 158 L CA 0.141 54.940 54.840 -0.067 0.000 0.917 158 L CB 1.647 43.703 42.059 -0.006 0.000 1.361 158 L HN 0.656 nan 8.230 nan 0.000 0.417 159 D N 4.915 125.437 120.400 0.204 0.000 2.317 159 D HA 0.701 5.341 4.640 -0.000 0.000 0.234 159 D C -0.550 175.870 176.300 0.200 0.000 1.112 159 D CA 0.109 54.210 54.000 0.168 0.000 0.840 159 D CB 1.973 42.886 40.800 0.189 0.000 1.078 159 D HN 0.703 nan 8.370 nan 0.000 0.486 160 A N 3.924 126.773 122.820 0.050 0.000 2.515 160 A HA 0.715 5.035 4.320 -0.000 0.000 0.298 160 A C -2.825 174.649 177.584 -0.183 0.000 1.059 160 A CA -1.365 50.598 52.037 -0.123 0.000 0.698 160 A CB 2.567 21.337 19.000 -0.383 0.000 1.289 160 A HN 0.243 nan 8.150 nan 0.000 0.404 161 P HA 0.467 nan 4.420 nan 0.000 0.287 161 P C -0.705 176.481 177.300 -0.189 0.000 1.270 161 P CA -0.441 62.569 63.100 -0.151 0.000 0.844 161 P CB 0.964 32.615 31.700 -0.083 0.000 1.068 162 L N 2.034 123.176 121.223 -0.135 0.000 2.455 162 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 162 L C 0.758 177.575 176.870 -0.089 0.000 1.174 162 L CA -0.249 54.518 54.840 -0.121 0.000 0.869 162 L CB -0.278 41.731 42.059 -0.085 0.000 1.130 162 L HN 0.211 nan 8.230 nan 0.000 0.474 163 L N 4.638 125.814 121.223 -0.078 0.000 2.334 163 L HA 0.409 4.749 4.340 -0.000 0.000 0.277 163 L C -2.074 174.784 176.870 -0.019 0.000 1.075 163 L CA -2.079 52.733 54.840 -0.047 0.000 0.804 163 L CB 0.954 42.989 42.059 -0.040 0.000 1.174 163 L HN 0.336 nan 8.230 nan 0.000 0.438 164 P HA 0.011 nan 4.420 nan 0.000 0.268 164 P C 0.125 177.432 177.300 0.011 0.000 1.205 164 P CA -0.306 62.794 63.100 0.001 0.000 0.771 164 P CB 0.506 32.207 31.700 0.002 0.000 0.858 165 Q N 2.284 122.094 119.800 0.017 0.000 2.152 165 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 165 Q C 2.018 178.037 176.000 0.032 0.000 0.985 165 Q CA 2.263 58.084 55.803 0.030 0.000 0.863 165 Q CB -1.120 27.636 28.738 0.030 0.000 0.904 165 Q HN 0.603 nan 8.270 nan 0.000 0.422 166 A N 1.448 124.281 122.820 0.022 0.000 1.873 166 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 166 A C 1.737 179.332 177.584 0.018 0.000 1.193 166 A CA 2.140 54.188 52.037 0.020 0.000 0.629 166 A CB -0.773 18.235 19.000 0.013 0.000 0.826 166 A HN 0.403 nan 8.150 nan 0.000 0.447 167 D N -1.340 119.068 120.400 0.014 0.000 2.178 167 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 167 D C 1.789 178.097 176.300 0.013 0.000 0.974 167 D CA 1.108 55.112 54.000 0.007 0.000 0.841 167 D CB -0.360 40.443 40.800 0.004 0.000 0.953 167 D HN 0.480 nan 8.370 nan 0.000 0.478 168 c N 0.916 119.537 118.600 0.036 0.000 2.462 168 c HA -0.093 4.477 4.570 -0.000 0.000 0.278 168 c C 2.413 176.569 174.090 0.109 0.000 1.253 168 c CA 0.793 57.168 56.329 0.077 0.000 1.713 168 c CB -0.829 41.728 42.510 0.078 0.000 2.049 168 c HN 0.295 nan 8.230 nan 0.000 0.477 169 E N 0.417 120.670 120.200 0.089 0.000 2.153 169 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 169 E C 2.300 178.937 176.600 0.062 0.000 0.988 169 E CA 1.236 57.695 56.400 0.098 0.000 0.811 169 E CB -0.221 29.522 29.700 0.071 0.000 0.746 169 E HN 0.751 nan 8.360 nan 0.000 0.466 170 A N 0.856 123.689 122.820 0.021 0.000 1.933 170 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 170 A C 2.300 179.842 177.584 -0.070 0.000 1.175 170 A CA 1.494 53.522 52.037 -0.015 0.000 0.628 170 A CB -0.278 18.711 19.000 -0.019 0.000 0.814 170 A HN 0.121 nan 8.150 nan 0.000 0.444 171 S N -1.652 113.974 115.700 -0.125 0.000 2.383 171 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 171 S C -0.091 174.144 174.600 -0.609 0.000 1.026 171 S CA 0.907 58.869 58.200 -0.397 0.000 0.981 171 S CB -0.297 62.612 63.200 -0.486 0.000 0.818 171 S HN 0.622 nan 8.310 nan 0.000 0.472 172 Y N 0.662 121.002 120.300 0.067 0.000 2.662 172 Y HA 0.407 4.957 4.550 -0.000 0.000 0.358 172 Y C -2.989 172.971 175.900 0.099 0.000 1.041 172 Y CA -3.030 55.141 58.100 0.119 0.000 1.184 172 Y CB 0.150 38.761 38.460 0.252 0.000 1.114 172 Y HN -0.015 nan 8.280 nan 0.000 0.650 173 P HA 0.009 nan 4.420 nan 0.000 0.258 173 P C 1.053 178.412 177.300 0.098 0.000 1.172 173 P CA 1.863 65.017 63.100 0.090 0.000 0.762 173 P CB 0.583 32.308 31.700 0.041 0.000 0.764 174 G N 3.366 112.216 108.800 0.084 0.000 2.196 174 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.268 174 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.268 174 G C 0.968 175.914 174.900 0.076 0.000 0.975 174 G CA 0.649 45.787 45.100 0.064 0.000 0.648 174 G HN 0.548 nan 8.290 nan 0.000 0.538 175 K N -0.710 119.775 120.400 0.142 0.000 2.276 175 K HA 0.293 4.613 4.320 -0.000 0.000 0.198 175 K C 0.931 177.667 176.600 0.227 0.000 1.052 175 K CA 0.176 56.555 56.287 0.153 0.000 0.984 175 K CB 0.585 33.230 32.500 0.241 0.000 0.836 175 K HN 0.327 nan 8.250 nan 0.000 0.490 176 I N 3.532 124.253 120.570 0.252 0.000 2.452 176 I HA 0.010 4.180 4.170 -0.000 0.000 0.287 176 I C 1.077 177.281 176.117 0.144 0.000 1.079 176 I CA 0.330 61.766 61.300 0.226 0.000 1.387 176 I CB 0.330 38.447 38.000 0.194 0.000 1.404 176 I HN 0.197 nan 8.210 nan 0.000 0.522 177 T N 1.460 116.096 114.554 0.137 0.000 2.892 177 T HA 0.289 4.639 4.350 -0.000 0.000 0.280 177 T C 0.789 175.537 174.700 0.081 0.000 1.004 177 T CA -0.368 61.785 62.100 0.090 0.000 0.950 177 T CB 1.063 69.978 68.868 0.077 0.000 1.309 177 T HN 0.603 nan 8.240 nan 0.000 0.592 178 D N -0.657 119.776 120.400 0.055 0.000 2.347 178 D HA 0.006 4.646 4.640 -0.000 0.000 0.213 178 D C 0.919 177.254 176.300 0.058 0.000 0.985 178 D CA 0.103 54.129 54.000 0.044 0.000 0.879 178 D CB -0.296 40.513 40.800 0.015 0.000 0.919 178 D HN 0.352 nan 8.370 nan 0.000 0.526 179 N N -0.095 118.659 118.700 0.089 0.000 2.295 179 N HA 0.223 4.963 4.740 -0.000 0.000 0.221 179 N C -0.409 175.213 175.510 0.188 0.000 1.129 179 N CA 0.191 53.334 53.050 0.156 0.000 0.836 179 N CB 0.345 38.959 38.487 0.211 0.000 1.040 179 N HN 0.358 nan 8.380 nan 0.000 0.494 180 M N -0.436 119.249 119.600 0.143 0.000 2.631 180 M HA 0.489 4.969 4.480 -0.000 0.000 0.288 180 M C -1.197 175.161 176.300 0.097 0.000 1.260 180 M CA -0.975 54.404 55.300 0.131 0.000 0.842 180 M CB 3.496 36.182 32.600 0.143 0.000 1.743 180 M HN -0.279 nan 8.290 nan 0.000 0.461 181 V N 0.569 120.535 119.914 0.087 0.000 2.882 181 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 181 V C -1.622 174.531 176.094 0.098 0.000 1.273 181 V CA -0.628 61.715 62.300 0.071 0.000 0.949 181 V CB 1.739 33.594 31.823 0.052 0.000 1.071 181 V HN 1.044 nan 8.190 nan 0.000 0.432 182 c N 5.643 124.282 118.600 0.065 0.000 2.452 182 c HA 0.703 5.273 4.570 -0.000 0.000 0.379 182 c C 0.289 174.397 174.090 0.029 0.000 1.275 182 c CA -0.387 55.994 56.329 0.087 0.000 2.056 182 c CB 0.605 43.154 42.510 0.064 0.000 2.506 182 c HN 0.691 nan 8.230 nan 0.000 0.560 183 V N 4.528 124.468 119.914 0.043 0.000 2.380 183 V HA 0.327 4.447 4.120 -0.000 0.000 0.272 183 V C -0.784 175.204 176.094 -0.176 0.000 1.011 183 V CA -0.204 61.974 62.300 -0.203 0.000 0.826 183 V CB -0.140 31.337 31.823 -0.577 0.000 1.040 183 V HN 0.677 nan 8.190 nan 0.000 0.441 184 F N 3.200 123.174 119.950 0.040 0.000 2.420 184 F HA 0.518 5.045 4.527 -0.000 0.000 0.342 184 F C 1.033 176.851 175.800 0.030 0.000 1.113 184 F CA -0.782 57.236 58.000 0.029 0.000 1.059 184 F CB 1.668 40.684 39.000 0.027 0.000 1.128 184 F HN 0.213 nan 8.300 nan 0.000 0.475 185 L N 1.551 122.875 121.223 0.169 0.000 2.554 185 L HA 0.001 4.341 4.340 -0.000 0.000 0.226 185 L C 1.430 178.362 176.870 0.103 0.000 1.137 185 L CA 0.728 55.627 54.840 0.099 0.000 0.863 185 L CB -0.311 41.782 42.059 0.056 0.000 0.985 185 L HN 0.643 nan 8.230 nan 0.000 0.451 186 E N 0.408 120.691 120.200 0.139 0.000 2.076 186 E HA 0.134 4.484 4.350 -0.000 0.000 0.190 186 E C 0.851 177.500 176.600 0.083 0.000 0.979 186 E CA 0.749 57.202 56.400 0.088 0.000 0.807 186 E CB 0.091 29.827 29.700 0.061 0.000 0.761 186 E HN 0.292 nan 8.360 nan 0.000 0.454 187 G N 1.341 110.217 108.800 0.127 0.000 3.353 187 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.682 187 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.682 187 G C -1.190 173.758 174.900 0.080 0.000 1.192 187 G CA -0.589 44.577 45.100 0.109 0.000 1.111 187 G HN 0.095 nan 8.290 nan 0.000 0.493 188 K N 0.677 121.136 120.400 0.098 0.000 4.336 188 K HA -0.016 4.304 4.320 -0.000 0.000 0.552 188 K C -0.077 176.698 176.600 0.291 0.000 1.691 188 K CA 1.865 58.261 56.287 0.183 0.000 1.223 188 K CB 0.038 32.642 32.500 0.174 0.000 1.814 188 K HN 1.030 nan 8.250 nan 0.000 0.276 189 D N 0.153 120.662 120.400 0.182 0.000 2.742 189 D HA 0.210 4.850 4.640 -0.000 0.000 0.262 189 D C -0.829 175.534 176.300 0.104 0.000 1.240 189 D CA 0.063 54.154 54.000 0.153 0.000 0.752 189 D CB 1.045 41.923 40.800 0.131 0.000 1.290 189 D HN 0.358 nan 8.370 nan 0.000 0.420 190 S N -0.026 115.738 115.700 0.106 0.000 2.626 190 S HA 0.653 5.123 4.470 -0.000 0.000 0.257 190 S C 0.142 174.759 174.600 0.027 0.000 1.288 190 S CA -0.396 57.846 58.200 0.070 0.000 0.980 190 S CB 1.121 64.382 63.200 0.103 0.000 0.975 190 S HN 0.805 nan 8.310 nan 0.000 0.577 191 c N -0.864 117.738 118.600 0.003 0.000 3.272 191 c HA 0.468 5.038 4.570 -0.000 0.000 0.363 191 c C -1.477 172.556 174.090 -0.095 0.000 1.514 191 c CA -0.569 55.743 56.329 -0.029 0.000 1.185 191 c CB 0.609 43.123 42.510 0.007 0.000 1.716 191 c HN 1.004 nan 8.230 nan 0.000 0.440 192 Q N 0.817 120.485 119.800 -0.220 0.000 2.269 192 Q HA 0.406 4.746 4.340 -0.000 0.000 0.300 192 Q C 0.982 176.797 176.000 -0.308 0.000 1.070 192 Q CA 2.156 57.767 55.803 -0.321 0.000 0.957 192 Q CB 0.096 28.529 28.738 -0.508 0.000 1.131 192 Q HN 1.566 nan 8.270 nan 0.000 0.377 193 G N 2.516 111.285 108.800 -0.051 0.000 2.195 193 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.224 193 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.224 193 G C 0.399 175.413 174.900 0.190 0.000 0.990 193 G CA 0.080 45.250 45.100 0.117 0.000 0.639 193 G HN 0.624 nan 8.290 nan 0.000 0.514 194 D N 0.922 121.378 120.400 0.094 0.000 2.354 194 D HA 0.204 4.844 4.640 -0.000 0.000 0.209 194 D C 1.286 177.636 176.300 0.083 0.000 1.015 194 D CA 0.558 54.617 54.000 0.098 0.000 0.867 194 D CB 0.220 41.053 40.800 0.056 0.000 0.933 194 D HN 0.326 nan 8.370 nan 0.000 0.520 195 S N -0.409 115.343 115.700 0.086 0.000 2.558 195 S HA 0.273 4.742 4.470 -0.000 0.000 0.293 195 S C 1.566 176.168 174.600 0.003 0.000 1.292 195 S CA 0.888 59.148 58.200 0.099 0.000 1.063 195 S CB 0.889 64.240 63.200 0.251 0.000 0.831 195 S HN 0.487 nan 8.310 nan 0.000 0.499 196 G N 2.530 111.321 108.800 -0.015 0.000 2.268 196 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.240 196 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.240 196 G C 0.472 175.389 174.900 0.029 0.000 1.010 196 G CA -0.050 45.028 45.100 -0.037 0.000 0.618 196 G HN 1.190 nan 8.290 nan 0.000 0.516 197 G N 1.983 110.820 108.800 0.061 0.000 2.484 197 G HA2 0.461 4.421 3.960 -0.000 0.000 0.235 197 G HA3 0.461 4.421 3.960 -0.000 0.000 0.235 197 G C -1.366 173.592 174.900 0.098 0.000 1.282 197 G CA 0.403 45.553 45.100 0.082 0.000 0.857 197 G HN 0.487 nan 8.290 nan 0.000 0.571 198 P HA 0.385 nan 4.420 nan 0.000 0.278 198 P C -0.824 176.501 177.300 0.041 0.000 1.266 198 P CA -0.558 62.587 63.100 0.075 0.000 0.807 198 P CB 1.920 33.680 31.700 0.100 0.000 1.094 199 V N 1.358 121.258 119.914 -0.024 0.000 2.445 199 V HA 0.160 4.280 4.120 -0.000 0.000 0.283 199 V C 0.005 176.045 176.094 -0.091 0.000 1.014 199 V CA -0.611 61.627 62.300 -0.102 0.000 0.852 199 V CB 1.789 33.458 31.823 -0.257 0.000 1.021 199 V HN 0.241 nan 8.190 nan 0.000 0.435 200 V N 3.502 123.379 119.914 -0.062 0.000 2.427 200 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 200 V C -0.079 175.981 176.094 -0.056 0.000 1.034 200 V CA -0.396 61.853 62.300 -0.085 0.000 0.893 200 V CB 1.617 33.375 31.823 -0.107 0.000 0.982 200 V HN 0.931 nan 8.190 nan 0.000 0.452 201 c N 4.641 123.204 118.600 -0.061 0.000 2.344 201 c HA 0.487 5.057 4.570 -0.000 0.000 0.326 201 c C 0.285 174.355 174.090 -0.033 0.000 1.201 201 c CA -1.142 55.161 56.329 -0.043 0.000 1.410 201 c CB -0.043 42.435 42.510 -0.052 0.000 2.070 201 c HN 0.986 nan 8.230 nan 0.000 0.445 202 N N 2.030 120.721 118.700 -0.016 0.000 2.696 202 N HA -0.175 4.565 4.740 -0.000 0.000 0.256 202 N C 1.077 176.577 175.510 -0.017 0.000 1.031 202 N CA 1.708 54.752 53.050 -0.010 0.000 0.730 202 N CB -1.229 37.252 38.487 -0.010 0.000 0.894 202 N HN 1.623 nan 8.380 nan 0.000 0.544 203 G N -1.309 107.480 108.800 -0.019 0.000 2.196 203 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.268 203 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.268 203 G C 0.094 174.950 174.900 -0.074 0.000 0.975 203 G CA 1.277 46.357 45.100 -0.034 0.000 0.648 203 G HN 0.648 nan 8.290 nan 0.000 0.538 210 Q N 2.252 122.021 119.800 -0.051 0.000 2.178 210 Q HA 0.472 4.812 4.340 -0.000 0.000 0.195 210 Q C 0.694 176.693 176.000 -0.002 0.000 0.960 210 Q CA 1.121 56.909 55.803 -0.025 0.000 0.843 210 Q CB 0.741 29.450 28.738 -0.048 0.000 0.927 210 Q HN 0.753 nan 8.270 nan 0.000 0.487 211 G N 0.013 108.795 108.800 -0.029 0.000 2.537 211 G HA2 0.692 4.652 3.960 -0.000 0.000 0.308 211 G HA3 0.692 4.652 3.960 -0.000 0.000 0.308 211 G C -1.052 173.897 174.900 0.082 0.000 1.237 211 G CA -0.530 44.587 45.100 0.028 0.000 0.968 211 G HN 0.035 nan 8.290 nan 0.000 0.481 212 I N 0.540 121.213 120.570 0.172 0.000 2.545 212 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 212 I C -0.090 176.180 176.117 0.255 0.000 1.040 212 I CA -1.060 60.335 61.300 0.158 0.000 1.068 212 I CB 2.396 40.436 38.000 0.068 0.000 1.251 212 I HN 0.092 nan 8.210 nan 0.000 0.424 213 V N 4.811 124.861 119.914 0.226 0.000 2.599 213 V HA 0.023 4.143 4.120 -0.000 0.000 0.300 213 V C 0.711 176.809 176.094 0.006 0.000 1.034 213 V CA 0.739 63.074 62.300 0.058 0.000 1.115 213 V CB 0.991 32.864 31.823 0.083 0.000 0.934 213 V HN 0.980 nan 8.190 nan 0.000 0.485 214 S N 4.460 120.073 115.700 -0.145 0.000 3.627 214 S HA 0.397 4.867 4.470 -0.000 0.000 0.190 214 S C -0.239 174.428 174.600 0.111 0.000 0.880 214 S CA -0.043 58.229 58.200 0.119 0.000 0.894 214 S CB 0.572 63.855 63.200 0.138 0.000 1.095 214 S HN 0.861 nan 8.310 nan 0.000 0.655 215 W N 0.357 121.518 121.300 -0.231 0.000 3.003 215 W HA 0.698 5.358 4.660 -0.000 0.000 0.362 215 W C -0.325 176.034 176.519 -0.267 0.000 1.213 215 W CA -0.486 56.718 57.345 -0.234 0.000 1.157 215 W CB 0.359 29.685 29.460 -0.222 0.000 1.493 215 W HN 0.718 nan 8.180 nan 0.000 0.589 216 G N -0.359 108.449 108.800 0.013 0.000 2.349 216 G HA2 0.406 4.366 3.960 -0.000 0.000 0.294 216 G HA3 0.406 4.366 3.960 -0.000 0.000 0.294 216 G C -2.866 172.168 174.900 0.223 0.000 1.380 216 G CA -0.832 44.187 45.100 -0.135 0.000 0.811 216 G HN 0.848 nan 8.290 nan 0.000 0.519 220 c N 0.975 119.542 118.600 -0.054 0.000 2.429 220 c HA 0.780 5.350 4.570 -0.000 0.000 0.310 220 c C -0.073 174.033 174.090 0.027 0.000 1.446 220 c CA -0.252 56.080 56.329 0.004 0.000 1.747 220 c CB -2.699 39.825 42.510 0.022 0.000 2.865 220 c HN 0.534 nan 8.230 nan 0.000 0.554 221 L N -0.276 120.989 121.223 0.068 0.000 3.285 221 L HA 0.206 4.546 4.340 -0.000 0.000 0.232 221 L C -2.901 174.027 176.870 0.097 0.000 0.996 221 L CA -1.007 53.880 54.840 0.079 0.000 1.046 221 L CB 1.355 43.469 42.059 0.092 0.000 1.549 221 L HN -0.090 nan 8.230 nan 0.000 0.427 222 P HA 0.138 nan 4.420 nan 0.000 0.268 222 P C -0.434 176.902 177.300 0.061 0.000 1.205 222 P CA 0.383 63.525 63.100 0.071 0.000 0.771 222 P CB 0.347 32.080 31.700 0.055 0.000 0.858 223 D N 0.658 121.083 120.400 0.042 0.000 2.955 223 D HA -0.209 4.431 4.640 -0.000 0.000 0.226 223 D C -0.607 175.669 176.300 -0.040 0.000 1.178 223 D CA 1.185 55.183 54.000 -0.003 0.000 0.808 223 D CB -1.694 39.090 40.800 -0.027 0.000 1.099 223 D HN 0.567 nan 8.370 nan 0.000 0.421 224 N N 0.741 119.462 118.700 0.035 0.000 2.765 224 N HA 0.177 4.917 4.740 -0.000 0.000 0.277 224 N C -2.568 173.036 175.510 0.157 0.000 1.750 224 N CA -0.899 52.201 53.050 0.083 0.000 0.827 224 N CB 1.557 40.179 38.487 0.226 0.000 1.200 224 N HN 0.070 nan 8.380 nan 0.000 0.494 225 P HA 0.098 nan 4.420 nan 0.000 0.273 225 P C 0.499 177.871 177.300 0.121 0.000 1.250 225 P CA -0.034 63.136 63.100 0.115 0.000 0.793 225 P CB 0.740 32.480 31.700 0.068 0.000 1.011 226 G N -0.562 108.287 108.800 0.082 0.000 2.572 226 G HA2 0.438 4.398 3.960 -0.000 0.000 0.261 226 G HA3 0.438 4.398 3.960 -0.000 0.000 0.261 226 G C -0.770 173.937 174.900 -0.321 0.000 1.197 226 G CA -0.478 44.530 45.100 -0.154 0.000 0.870 226 G HN 0.347 nan 8.290 nan 0.000 0.548 227 V N 1.272 120.670 119.914 -0.859 0.000 2.409 227 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 227 V C -1.131 174.465 176.094 -0.831 0.000 1.020 227 V CA -0.653 61.137 62.300 -0.849 0.000 0.848 227 V CB 0.638 31.474 31.823 -1.644 0.000 0.990 227 V HN 0.589 nan 8.190 nan 0.000 0.430 228 Y N 0.967 121.136 120.300 -0.219 0.000 2.485 228 Y HA 0.512 5.062 4.550 -0.000 0.000 0.345 228 Y C 0.870 176.759 175.900 -0.019 0.000 0.998 228 Y CA -1.075 56.969 58.100 -0.093 0.000 1.059 228 Y CB 1.579 39.998 38.460 -0.069 0.000 1.234 228 Y HN 0.520 nan 8.280 nan 0.000 0.461 229 T N 2.691 117.338 114.554 0.155 0.000 2.853 229 T HA 0.037 4.387 4.350 -0.000 0.000 0.298 229 T C 0.146 174.941 174.700 0.158 0.000 0.978 229 T CA -0.428 61.752 62.100 0.133 0.000 1.152 229 T CB 0.044 68.933 68.868 0.035 0.000 0.914 229 T HN 0.400 nan 8.240 nan 0.000 0.539 230 K N 4.015 124.538 120.400 0.206 0.000 2.167 230 K HA 0.155 4.475 4.320 -0.000 0.000 0.275 230 K C 1.051 177.826 176.600 0.292 0.000 1.103 230 K CA -0.328 56.076 56.287 0.194 0.000 0.963 230 K CB -0.143 32.452 32.500 0.158 0.000 1.243 230 K HN 0.407 nan 8.250 nan 0.000 0.407 231 V N 3.331 123.372 119.914 0.212 0.000 2.688 231 V HA -0.342 3.778 4.120 -0.000 0.000 0.256 231 V C 2.289 178.546 176.094 0.271 0.000 1.084 231 V CA 1.745 64.195 62.300 0.249 0.000 1.103 231 V CB -1.240 30.656 31.823 0.121 0.000 0.688 231 V HN 0.978 nan 8.190 nan 0.000 0.480 232 c N 0.229 118.929 118.600 0.167 0.000 2.419 232 c HA -0.051 4.519 4.570 -0.000 0.000 0.281 232 c C 2.112 176.252 174.090 0.084 0.000 1.336 232 c CA 0.472 56.863 56.329 0.103 0.000 1.770 232 c CB -1.545 40.996 42.510 0.053 0.000 1.929 232 c HN 0.572 nan 8.230 nan 0.000 0.509 233 N N 0.069 118.810 118.700 0.068 0.000 2.515 233 N HA 0.071 4.811 4.740 -0.000 0.000 0.191 233 N C 0.232 175.504 175.510 -0.397 0.000 1.182 233 N CA 0.744 53.680 53.050 -0.190 0.000 0.879 233 N CB -0.296 37.982 38.487 -0.349 0.000 0.984 233 N HN 0.786 nan 8.380 nan 0.000 0.453 234 Y N -1.553 118.823 120.300 0.126 0.000 2.626 234 Y HA 0.122 4.672 4.550 0.000 0.000 0.248 234 Y C 1.834 177.865 175.900 0.217 0.000 1.147 234 Y CA -0.462 57.769 58.100 0.219 0.000 1.219 234 Y CB -0.204 38.429 38.460 0.289 0.000 1.279 234 Y HN -0.157 nan 8.280 nan 0.000 0.541 235 V N -1.719 118.331 119.914 0.227 0.000 2.282 235 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 235 V C 1.663 177.811 176.094 0.090 0.000 1.057 235 V CA 2.514 64.891 62.300 0.128 0.000 1.032 235 V CB -0.309 31.554 31.823 0.066 0.000 0.645 235 V HN 0.307 nan 8.190 nan 0.000 0.447 236 D N -1.050 119.410 120.400 0.099 0.000 2.178 236 D HA -0.181 4.459 4.640 -0.000 0.000 0.202 236 D C 1.759 178.113 176.300 0.091 0.000 0.974 236 D CA 1.840 55.880 54.000 0.067 0.000 0.841 236 D CB -0.156 40.681 40.800 0.062 0.000 0.953 236 D HN 0.784 nan 8.370 nan 0.000 0.478 237 W N 2.082 123.378 121.300 -0.007 0.000 2.409 237 W HA -0.005 4.655 4.660 -0.000 0.000 0.299 237 W C 2.018 178.485 176.519 -0.087 0.000 1.203 237 W CA 0.601 57.921 57.345 -0.041 0.000 1.298 237 W CB -0.331 29.122 29.460 -0.011 0.000 1.127 237 W HN -0.200 nan 8.180 nan 0.000 0.528 238 I N 0.846 121.325 120.570 -0.152 0.000 2.113 238 I HA -0.391 3.779 4.170 -0.000 0.000 0.238 238 I C 2.748 178.581 176.117 -0.473 0.000 1.070 238 I CA 1.524 62.565 61.300 -0.431 0.000 1.332 238 I CB -0.979 36.940 38.000 -0.136 0.000 1.044 238 I HN 0.040 nan 8.210 nan 0.000 0.402 239 Q N 0.535 120.172 119.800 -0.272 0.000 2.029 239 Q HA -0.313 4.027 4.340 -0.000 0.000 0.209 239 Q C 1.937 177.759 176.000 -0.297 0.000 0.999 239 Q CA 2.161 57.813 55.803 -0.251 0.000 0.857 239 Q CB -0.872 27.783 28.738 -0.138 0.000 0.926 239 Q HN 0.586 nan 8.270 nan 0.000 0.415 240 D N -0.181 120.065 120.400 -0.257 0.000 2.123 240 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 240 D C 1.444 177.543 176.300 -0.334 0.000 0.992 240 D CA 1.694 55.554 54.000 -0.233 0.000 0.833 240 D CB 0.303 41.011 40.800 -0.152 0.000 0.954 240 D HN 0.231 nan 8.370 nan 0.000 0.455 241 T N 0.809 115.035 114.554 -0.548 0.000 2.821 241 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 241 T C 2.170 176.477 174.700 -0.655 0.000 1.046 241 T CA 0.545 62.268 62.100 -0.628 0.000 1.139 241 T CB 0.024 68.284 68.868 -1.013 0.000 0.871 241 T HN 0.217 nan 8.240 nan 0.000 0.454 242 I N 1.387 121.460 120.570 -0.828 0.000 2.163 242 I HA -0.129 4.041 4.170 -0.000 0.000 0.240 242 I C 2.876 178.747 176.117 -0.409 0.000 1.081 242 I CA 1.118 61.819 61.300 -0.998 0.000 1.353 242 I CB -0.466 36.948 38.000 -0.977 0.000 1.054 242 I HN 0.173 nan 8.210 nan 0.000 0.407 243 A N 0.507 123.154 122.820 -0.289 0.000 2.178 243 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 243 A C 2.247 179.779 177.584 -0.086 0.000 1.157 243 A CA 1.501 53.453 52.037 -0.141 0.000 0.689 243 A CB -0.544 18.383 19.000 -0.122 0.000 0.787 243 A HN 0.462 nan 8.150 nan 0.000 0.465 244 A N -0.911 121.842 122.820 -0.112 0.000 2.238 244 A HA 0.221 4.541 4.320 -0.000 0.000 0.210 244 A C 0.803 178.401 177.584 0.023 0.000 1.179 244 A CA -0.020 51.987 52.037 -0.050 0.000 0.827 244 A CB -0.016 18.938 19.000 -0.077 0.000 0.856 244 A HN 0.553 nan 8.150 nan 0.000 0.488 245 N N 0.000 118.754 118.700 0.091 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.167 53.050 0.194 0.000 0.885 245 N CB 0.000 38.703 38.487 0.360 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667