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 1slu_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQV DATA SEQUENCE RXLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKXX DATA SEQUENCE XXVATVALPS XScAPXAGTQ cLISGWGHTL XXXVNHPDLL 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 0.000 176.138 176.117 0.035 0.000 1.063 16 I CA 0.000 61.309 61.300 0.014 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 17 V N 3.801 123.746 119.914 0.053 0.000 2.483 17 V HA 0.718 4.837 4.120 -0.001 0.000 0.295 17 V C 1.069 177.189 176.094 0.043 0.000 1.035 17 V CA 0.469 62.800 62.300 0.053 0.000 0.896 17 V CB 1.460 33.320 31.823 0.061 0.000 0.986 17 V HN 1.145 nan 8.190 nan 0.000 0.447 18 G N 3.431 112.250 108.800 0.032 0.000 2.153 18 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.252 18 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.252 18 G C 0.552 175.477 174.900 0.042 0.000 0.994 18 G CA 0.443 45.558 45.100 0.026 0.000 0.698 18 G HN 1.284 nan 8.290 nan 0.000 0.521 19 G N -0.439 108.373 108.800 0.020 0.000 2.829 19 G HA2 0.810 4.769 3.960 -0.001 0.000 0.173 19 G HA3 0.810 4.769 3.960 -0.001 0.000 0.173 19 G C -0.227 174.721 174.900 0.080 0.000 1.476 19 G CA -0.064 45.022 45.100 -0.023 0.000 1.072 19 G HN 1.634 nan 8.290 nan 0.000 0.577 20 Y N -3.252 117.046 120.300 -0.003 0.000 2.573 20 Y HA 0.538 5.088 4.550 -0.001 0.000 0.328 20 Y C -0.395 175.497 175.900 -0.012 0.000 1.170 20 Y CA -1.430 56.669 58.100 -0.003 0.000 1.078 20 Y CB 0.077 38.538 38.460 0.002 0.000 1.341 20 Y HN 0.491 nan 8.280 nan 0.000 0.459 21 T N 2.532 117.163 114.554 0.127 0.000 2.902 21 T HA 0.221 4.570 4.350 -0.001 0.000 0.301 21 T C 0.066 174.854 174.700 0.148 0.000 1.012 21 T CA -0.010 62.124 62.100 0.057 0.000 1.151 21 T CB -0.294 68.627 68.868 0.088 0.000 0.946 21 T HN 0.764 nan 8.240 nan 0.000 0.542 22 c N 4.226 122.846 118.600 0.034 0.000 2.605 22 c HA 0.237 4.807 4.570 -0.001 0.000 0.404 22 c C 1.165 175.395 174.090 0.234 0.000 1.284 22 c CA -0.987 55.407 56.329 0.108 0.000 2.199 22 c CB -0.371 42.124 42.510 -0.026 0.000 2.647 22 c HN 0.793 nan 8.230 nan 0.000 0.604 23 Q N 1.586 121.485 119.800 0.165 0.000 2.421 23 Q HA 0.172 4.511 4.340 -0.001 0.000 0.255 23 Q C 0.306 176.315 176.000 0.016 0.000 1.013 23 Q CA 0.292 56.145 55.803 0.084 0.000 0.895 23 Q CB 0.529 29.292 28.738 0.043 0.000 1.271 23 Q HN 0.700 nan 8.270 nan 0.000 0.460 24 E N 2.047 122.111 120.200 -0.225 0.000 2.383 24 E HA -0.038 4.311 4.350 -0.001 0.000 0.264 24 E C -0.148 176.387 176.600 -0.109 0.000 1.050 24 E CA -0.435 55.756 56.400 -0.348 0.000 0.896 24 E CB 0.361 29.676 29.700 -0.641 0.000 0.982 24 E HN 0.560 nan 8.360 nan 0.000 0.424 25 N N 0.514 119.190 118.700 -0.041 0.000 2.863 25 N HA -0.236 4.503 4.740 -0.001 0.000 0.245 25 N C 0.919 176.416 175.510 -0.022 0.000 1.001 25 N CA 1.485 54.523 53.050 -0.022 0.000 0.901 25 N CB -1.565 36.907 38.487 -0.024 0.000 1.124 25 N HN 0.692 nan 8.380 nan 0.000 0.582 26 S N -1.208 114.480 115.700 -0.020 0.000 2.470 26 S HA 0.149 4.618 4.470 -0.001 0.000 0.225 26 S C 0.926 175.489 174.600 -0.063 0.000 1.006 26 S CA 0.645 58.837 58.200 -0.012 0.000 0.934 26 S CB 0.502 63.714 63.200 0.020 0.000 0.778 26 S HN 0.086 nan 8.310 nan 0.000 0.517 27 V N 3.465 123.278 119.914 -0.167 0.000 2.454 27 V HA 0.328 4.448 4.120 -0.001 0.000 0.255 27 V C -1.780 174.000 176.094 -0.523 0.000 1.009 27 V CA -1.403 60.613 62.300 -0.474 0.000 1.149 27 V CB 0.825 32.373 31.823 -0.460 0.000 1.418 27 V HN 0.266 nan 8.190 nan 0.000 0.567 28 P HA -0.157 nan 4.420 nan 0.000 0.229 28 P C 0.941 178.205 177.300 -0.060 0.000 1.150 28 P CA 1.271 64.305 63.100 -0.109 0.000 0.765 28 P CB 0.058 31.763 31.700 0.009 0.000 0.783 29 Y N -1.392 118.934 120.300 0.044 0.000 2.510 29 Y HA 0.344 4.894 4.550 -0.001 0.000 0.273 29 Y C 1.306 177.236 175.900 0.051 0.000 1.119 29 Y CA -1.013 57.114 58.100 0.045 0.000 1.286 29 Y CB -1.415 37.063 38.460 0.032 0.000 1.061 29 Y HN -0.160 nan 8.280 nan 0.000 0.542 30 Q N 2.839 122.535 119.800 -0.172 0.000 2.300 30 Q HA 0.360 4.699 4.340 -0.001 0.000 0.280 30 Q C -0.369 175.704 176.000 0.121 0.000 1.033 30 Q CA -0.055 55.730 55.803 -0.029 0.000 0.903 30 Q CB 1.064 29.672 28.738 -0.215 0.000 1.195 30 Q HN 0.377 nan 8.270 nan 0.000 0.386 31 V N 0.648 120.669 119.914 0.179 0.000 3.074 31 V HA 0.845 4.964 4.120 -0.001 0.000 0.314 31 V C -0.885 175.366 176.094 0.260 0.000 1.117 31 V CA -0.603 61.813 62.300 0.193 0.000 1.014 31 V CB 2.173 34.053 31.823 0.095 0.000 1.057 31 V HN 0.733 nan 8.190 nan 0.000 0.438 32 S N 2.508 118.285 115.700 0.129 0.000 2.498 32 S HA 0.683 5.152 4.470 -0.001 0.000 0.317 32 S C -0.706 173.777 174.600 -0.195 0.000 1.090 32 S CA -0.717 57.507 58.200 0.039 0.000 1.089 32 S CB 0.517 63.617 63.200 -0.167 0.000 0.997 32 S HN 0.795 nan 8.310 nan 0.000 0.470 33 L N 4.995 125.971 121.223 -0.412 0.000 2.281 33 L HA 0.478 4.817 4.340 -0.001 0.000 0.285 33 L C 0.393 176.832 176.870 -0.718 0.000 1.074 33 L CA -0.497 53.968 54.840 -0.626 0.000 0.817 33 L CB 0.791 42.264 42.059 -0.977 0.000 1.168 33 L HN 0.720 nan 8.230 nan 0.000 0.434 38 G N 1.162 109.956 108.800 -0.011 0.000 3.042 38 G HA2 0.518 4.477 3.960 -0.001 0.000 0.212 38 G HA3 0.518 4.477 3.960 -0.001 0.000 0.212 38 G C 0.030 175.081 174.900 0.253 0.000 1.166 38 G CA 0.746 45.928 45.100 0.136 0.000 0.767 38 G HN 0.997 nan 8.290 nan 0.000 0.546 39 Y N -2.926 117.396 120.300 0.036 0.000 2.779 39 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 39 Y C -0.878 175.097 175.900 0.124 0.000 1.252 39 Y CA -2.580 55.557 58.100 0.062 0.000 1.072 39 Y CB 0.345 38.845 38.460 0.066 0.000 1.343 39 Y HN 0.036 nan 8.280 nan 0.000 0.450 40 H N 1.678 120.731 119.070 -0.029 0.000 2.819 40 H HA 0.373 4.928 4.556 -0.001 0.000 0.303 40 H C -0.107 175.183 175.328 -0.063 0.000 1.058 40 H CA 0.078 56.036 56.048 -0.151 0.000 1.471 40 H CB 0.513 30.189 29.762 -0.143 0.000 1.480 40 H HN 0.618 nan 8.280 nan 0.000 0.517 41 F N 1.183 120.669 119.950 -0.774 0.000 2.667 41 F HA 0.415 4.943 4.527 0.001 0.000 0.288 41 F C -0.211 175.307 175.800 -0.470 0.000 1.086 41 F CA -0.739 56.973 58.000 -0.480 0.000 1.297 41 F CB -0.033 38.719 39.000 -0.413 0.000 1.059 41 F HN 0.404 nan 8.300 nan 0.000 0.624 42 c N 0.602 118.472 118.600 -1.216 0.000 3.291 42 c HA 0.844 5.413 4.570 -0.001 0.000 0.316 42 c C 0.676 174.436 174.090 -0.549 0.000 1.391 42 c CA -0.453 55.447 56.329 -0.716 0.000 1.394 42 c CB 1.204 43.352 42.510 -0.604 0.000 1.744 42 c HN 0.706 nan 8.230 nan 0.000 0.461 43 G N -0.420 108.275 108.800 -0.175 0.000 2.705 43 G HA2 0.856 4.815 3.960 -0.001 0.000 0.299 43 G HA3 0.856 4.815 3.960 -0.001 0.000 0.299 43 G C -0.407 174.470 174.900 -0.037 0.000 1.315 43 G CA 0.081 45.196 45.100 0.025 0.000 1.045 43 G HN 1.391 nan 8.290 nan 0.000 0.517 44 G N -1.931 106.892 108.800 0.039 0.000 2.488 44 G HA2 0.537 4.497 3.960 -0.001 0.000 0.301 44 G HA3 0.537 4.497 3.960 -0.001 0.000 0.301 44 G C -1.459 173.502 174.900 0.102 0.000 1.339 44 G CA -0.225 44.897 45.100 0.037 0.000 0.803 44 G HN 0.993 nan 8.290 nan 0.000 0.482 45 S N -0.757 115.010 115.700 0.111 0.000 2.571 45 S HA 0.541 5.011 4.470 -0.001 0.000 0.284 45 S C -1.005 173.680 174.600 0.142 0.000 1.128 45 S CA -0.494 57.807 58.200 0.170 0.000 0.970 45 S CB 1.798 65.083 63.200 0.142 0.000 1.039 45 S HN 0.822 nan 8.310 nan 0.000 0.485 46 L N 4.628 125.954 121.223 0.171 0.000 2.313 46 L HA 0.474 4.814 4.340 -0.001 0.000 0.282 46 L C 0.613 177.557 176.870 0.123 0.000 1.092 46 L CA 0.128 55.053 54.840 0.143 0.000 0.831 46 L CB 0.168 42.312 42.059 0.141 0.000 1.159 46 L HN 0.828 nan 8.230 nan 0.000 0.442 47 I N 1.259 121.899 120.570 0.116 0.000 3.708 47 I HA 0.393 4.562 4.170 -0.001 0.000 0.302 47 I C -0.057 176.107 176.117 0.078 0.000 1.255 47 I CA -0.135 61.210 61.300 0.075 0.000 1.362 47 I CB -0.080 37.950 38.000 0.051 0.000 1.100 47 I HN 0.708 nan 8.210 nan 0.000 0.434 48 N N -0.266 118.510 118.700 0.126 0.000 2.823 48 N HA 0.096 4.836 4.740 -0.001 0.000 0.251 48 N C -0.328 175.264 175.510 0.137 0.000 1.392 48 N CA -0.284 52.839 53.050 0.122 0.000 0.864 48 N CB 0.726 39.289 38.487 0.126 0.000 1.481 48 N HN 0.052 nan 8.380 nan 0.000 0.508 49 D N -1.273 119.190 120.400 0.104 0.000 2.397 49 D HA -0.239 4.400 4.640 -0.001 0.000 0.219 49 D C 0.686 177.021 176.300 0.059 0.000 0.975 49 D CA 1.345 55.391 54.000 0.077 0.000 0.940 49 D CB 0.120 40.954 40.800 0.056 0.000 0.884 49 D HN 0.697 nan 8.370 nan 0.000 0.505 50 Q N -1.903 117.949 119.800 0.087 0.000 2.073 50 Q HA 0.213 4.552 4.340 -0.001 0.000 0.215 50 Q C -1.286 174.599 176.000 -0.192 0.000 0.776 50 Q CA -0.514 55.259 55.803 -0.050 0.000 1.008 50 Q CB 0.557 29.244 28.738 -0.085 0.000 1.196 50 Q HN 0.278 nan 8.270 nan 0.000 0.458 51 W N 0.142 121.440 121.300 -0.005 0.000 2.883 51 W HA 0.606 5.265 4.660 -0.000 0.000 0.335 51 W C -0.919 175.600 176.519 0.000 0.000 1.083 51 W CA -0.634 56.704 57.345 -0.011 0.000 1.233 51 W CB 1.750 31.193 29.460 -0.029 0.000 1.412 51 W HN -0.269 nan 8.180 nan 0.000 0.490 52 V N 3.635 123.695 119.914 0.243 0.000 2.680 52 V HA 0.556 4.676 4.120 -0.001 0.000 0.309 52 V C -0.530 175.664 176.094 0.166 0.000 1.052 52 V CA -1.137 61.257 62.300 0.157 0.000 0.908 52 V CB 1.827 33.695 31.823 0.074 0.000 1.001 52 V HN 0.262 nan 8.190 nan 0.000 0.431 53 V N 3.080 123.068 119.914 0.123 0.000 2.472 53 V HA 0.775 4.894 4.120 -0.001 0.000 0.290 53 V C 0.172 176.301 176.094 0.059 0.000 1.037 53 V CA 0.142 62.505 62.300 0.105 0.000 0.908 53 V CB 1.593 33.469 31.823 0.088 0.000 0.985 53 V HN 0.975 nan 8.190 nan 0.000 0.454 54 S N 2.152 117.875 115.700 0.037 0.000 2.843 54 S HA 0.846 5.316 4.470 -0.001 0.000 0.301 54 S C -0.833 173.725 174.600 -0.070 0.000 1.206 54 S CA 0.092 58.275 58.200 -0.028 0.000 0.875 54 S CB 1.638 64.799 63.200 -0.066 0.000 1.248 54 S HN 1.125 nan 8.310 nan 0.000 0.555 55 A N 0.720 123.438 122.820 -0.169 0.000 2.309 55 A HA 0.730 5.049 4.320 -0.001 0.000 0.298 55 A C 1.115 178.498 177.584 -0.335 0.000 1.165 55 A CA 0.185 52.064 52.037 -0.264 0.000 0.821 55 A CB 0.474 19.208 19.000 -0.444 0.000 1.102 55 A HN 1.312 nan 8.150 nan 0.000 0.500 56 A N 1.444 124.033 122.820 -0.384 0.000 2.024 56 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 56 A C 1.715 178.990 177.584 -0.514 0.000 1.164 56 A CA 1.813 53.518 52.037 -0.554 0.000 0.643 56 A CB -0.971 17.372 19.000 -1.096 0.000 0.806 56 A HN 1.073 nan 8.150 nan 0.000 0.451 57 H N -2.499 116.347 119.070 -0.373 0.000 2.559 57 H HA 0.009 4.565 4.556 -0.001 0.000 0.273 57 H C 1.385 176.751 175.328 0.064 0.000 1.000 57 H CA 1.135 57.143 56.048 -0.066 0.000 1.195 57 H CB -0.611 29.206 29.762 0.092 0.000 1.368 57 H HN 0.412 nan 8.280 nan 0.000 0.592 58 c N 0.894 119.370 118.600 -0.208 0.000 2.626 58 c HA 0.059 4.628 4.570 -0.001 0.000 0.266 58 c C 0.902 175.097 174.090 0.175 0.000 1.317 58 c CA -0.660 55.685 56.329 0.027 0.000 1.716 58 c CB -2.159 40.286 42.510 -0.108 0.000 1.819 58 c HN 0.543 nan 8.230 nan 0.000 0.578 59 Y N 3.081 123.380 120.300 -0.002 0.000 2.895 59 Y HA 0.091 4.640 4.550 -0.001 0.000 0.334 59 Y C 0.466 176.366 175.900 -0.001 0.000 1.261 59 Y CA 1.191 59.297 58.100 0.010 0.000 1.560 59 Y CB 0.091 38.545 38.460 -0.010 0.000 1.253 59 Y HN 0.259 nan 8.280 nan 0.000 0.582 60 K N 3.128 123.099 120.400 -0.716 0.000 2.527 60 K HA 0.176 4.496 4.320 -0.001 0.000 0.260 60 K C 0.539 176.695 176.600 -0.740 0.000 0.937 60 K CA -0.061 55.903 56.287 -0.538 0.000 0.826 60 K CB 2.069 34.311 32.500 -0.431 0.000 1.359 60 K HN 0.661 nan 8.250 nan 0.000 0.434 61 S N 1.433 116.896 115.700 -0.396 0.000 2.382 61 S HA -0.089 4.381 4.470 -0.001 0.000 0.228 61 S C 0.564 175.048 174.600 -0.193 0.000 1.027 61 S CA 0.646 58.706 58.200 -0.233 0.000 0.991 61 S CB -0.096 63.075 63.200 -0.050 0.000 0.823 61 S HN 0.503 nan 8.310 nan 0.000 0.469 62 R N 0.434 120.826 120.500 -0.181 0.000 2.451 62 R HA 0.693 5.032 4.340 -0.001 0.000 0.307 62 R C -1.321 174.903 176.300 -0.127 0.000 0.965 62 R CA -0.243 55.779 56.100 -0.129 0.000 0.865 62 R CB 1.479 31.724 30.300 -0.092 0.000 1.174 62 R HN 0.265 nan 8.270 nan 0.000 0.455 63 I N 1.681 122.190 120.570 -0.102 0.000 2.730 63 I HA 0.286 4.456 4.170 -0.001 0.000 0.298 63 I C -0.620 175.452 176.117 -0.076 0.000 1.089 63 I CA -0.849 60.419 61.300 -0.054 0.000 1.041 63 I CB 2.702 40.677 38.000 -0.041 0.000 1.235 63 I HN 0.440 nan 8.210 nan 0.000 0.423 64 Q N 4.774 124.520 119.800 -0.090 0.000 2.310 64 Q HA 0.498 4.838 4.340 -0.001 0.000 0.270 64 Q C -1.755 174.143 176.000 -0.169 0.000 1.025 64 Q CA -0.626 55.102 55.803 -0.125 0.000 0.772 64 Q CB 2.373 31.021 28.738 -0.151 0.000 1.253 64 Q HN 0.497 nan 8.270 nan 0.000 0.450 65 V N 4.584 124.419 119.914 -0.132 0.000 2.546 65 V HA 0.448 4.567 4.120 -0.001 0.000 0.284 65 V C 0.308 176.328 176.094 -0.123 0.000 1.050 65 V CA -0.117 62.110 62.300 -0.121 0.000 0.981 65 V CB 1.239 33.024 31.823 -0.064 0.000 0.990 65 V HN 0.790 nan 8.190 nan 0.000 0.474 69 G N -0.708 108.175 108.800 0.139 0.000 2.184 69 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.264 69 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.264 69 G C 0.220 175.217 174.900 0.161 0.000 0.975 69 G CA 0.288 45.460 45.100 0.120 0.000 0.642 69 G HN 0.537 nan 8.290 nan 0.000 0.536 70 E N -0.415 119.915 120.200 0.216 0.000 2.404 70 E HA 0.344 4.694 4.350 -0.001 0.000 0.261 70 E C 0.929 177.784 176.600 0.426 0.000 1.074 70 E CA 0.207 56.758 56.400 0.252 0.000 0.917 70 E CB 1.038 30.803 29.700 0.109 0.000 0.965 70 E HN 0.577 nan 8.360 nan 0.000 0.433 71 H N 1.919 121.160 119.070 0.285 0.000 1.997 71 H HA 0.078 4.634 4.556 -0.001 0.000 0.148 71 H C -0.214 175.329 175.328 0.357 0.000 1.058 71 H CA -0.214 56.022 56.048 0.313 0.000 1.092 71 H CB 0.729 30.581 29.762 0.149 0.000 0.873 71 H HN 0.461 nan 8.280 nan 0.000 0.301 72 N N 1.499 120.332 118.700 0.221 0.000 2.437 72 N HA 0.096 4.835 4.740 -0.001 0.000 0.243 72 N C 0.857 176.334 175.510 -0.055 0.000 1.041 72 N CA -0.200 52.895 53.050 0.076 0.000 0.940 72 N CB 0.801 39.347 38.487 0.098 0.000 1.133 72 N HN 0.236 nan 8.380 nan 0.000 0.506 73 I N 3.675 124.084 120.570 -0.267 0.000 2.315 73 I HA -0.172 3.997 4.170 -0.001 0.000 0.248 73 I C 1.395 177.353 176.117 -0.265 0.000 1.117 73 I CA 1.214 62.194 61.300 -0.533 0.000 1.404 73 I CB -0.073 37.274 38.000 -1.089 0.000 1.071 73 I HN 0.655 nan 8.210 nan 0.000 0.419 74 N N 0.018 118.617 118.700 -0.167 0.000 2.446 74 N HA 0.045 4.784 4.740 -0.001 0.000 0.179 74 N C 0.189 175.679 175.510 -0.032 0.000 1.054 74 N CA 0.843 53.841 53.050 -0.086 0.000 0.905 74 N CB 0.381 38.816 38.487 -0.087 0.000 0.973 74 N HN 0.319 nan 8.380 nan 0.000 0.448 75 V N -1.954 117.948 119.914 -0.019 0.000 2.962 75 V HA 0.513 4.632 4.120 -0.001 0.000 0.313 75 V C -0.176 175.932 176.094 0.024 0.000 1.099 75 V CA -1.193 61.111 62.300 0.008 0.000 0.971 75 V CB 2.022 33.849 31.823 0.006 0.000 1.028 75 V HN -0.166 nan 8.190 nan 0.000 0.430 76 L N 3.326 124.560 121.223 0.019 0.000 2.380 76 L HA 0.480 4.820 4.340 -0.001 0.000 0.273 76 L C 1.193 178.059 176.870 -0.007 0.000 1.138 76 L CA 0.232 55.069 54.840 -0.004 0.000 0.832 76 L CB 0.982 43.019 42.059 -0.036 0.000 1.124 76 L HN 1.040 nan 8.230 nan 0.000 0.454 77 E N 1.414 121.608 120.200 -0.011 0.000 2.715 77 E HA 0.270 4.619 4.350 -0.001 0.000 0.224 77 E C 0.842 177.430 176.600 -0.019 0.000 0.962 77 E CA 0.518 56.917 56.400 -0.002 0.000 1.145 77 E CB 1.128 30.845 29.700 0.029 0.000 1.083 77 E HN 0.864 nan 8.360 nan 0.000 0.506 78 G N 2.352 111.124 108.800 -0.046 0.000 2.905 78 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.199 78 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.199 78 G C -0.002 174.860 174.900 -0.063 0.000 1.370 78 G CA -0.172 44.897 45.100 -0.051 0.000 0.966 78 G HN 0.187 nan 8.290 nan 0.000 0.522 79 N N 2.767 121.443 118.700 -0.040 0.000 2.466 79 N HA 0.352 5.091 4.740 -0.001 0.000 0.263 79 N C 0.926 176.398 175.510 -0.062 0.000 1.178 79 N CA 0.662 53.693 53.050 -0.033 0.000 0.983 79 N CB 0.537 39.026 38.487 0.004 0.000 1.331 79 N HN 0.695 nan 8.380 nan 0.000 0.500 80 E N 1.717 121.840 120.200 -0.128 0.000 3.541 80 E HA 0.096 4.446 4.350 -0.001 0.000 0.521 80 E C -0.216 176.318 176.600 -0.110 0.000 0.390 80 E CA 0.188 56.429 56.400 -0.265 0.000 3.173 80 E CB 0.062 29.564 29.700 -0.330 0.000 2.100 80 E HN 0.408 nan 8.360 nan 0.000 0.407 81 Q N -0.507 119.251 119.800 -0.070 0.000 2.388 81 Q HA -0.133 4.206 4.340 -0.001 0.000 0.306 81 Q C -1.480 174.705 176.000 0.309 0.000 1.400 81 Q CA 0.225 56.077 55.803 0.082 0.000 0.731 81 Q CB -1.707 27.081 28.738 0.084 0.000 1.060 81 Q HN 0.198 nan 8.270 nan 0.000 0.354 82 F N 0.895 120.832 119.950 -0.022 0.000 2.332 82 F HA 0.478 5.004 4.527 -0.001 0.000 0.368 82 F C 0.527 176.308 175.800 -0.032 0.000 1.110 82 F CA -1.384 56.598 58.000 -0.030 0.000 1.087 82 F CB 1.472 40.454 39.000 -0.031 0.000 1.235 82 F HN -0.052 nan 8.300 nan 0.000 0.470 83 V N 4.017 123.996 119.914 0.108 0.000 2.487 83 V HA 0.371 4.490 4.120 -0.001 0.000 0.298 83 V C -0.004 176.078 176.094 -0.020 0.000 1.028 83 V CA -1.225 61.094 62.300 0.033 0.000 0.860 83 V CB 1.740 33.569 31.823 0.011 0.000 0.991 83 V HN 0.490 nan 8.190 nan 0.000 0.427 84 N N 2.841 121.526 118.700 -0.026 0.000 2.520 84 N HA 0.373 5.113 4.740 -0.001 0.000 0.273 84 N C 0.243 175.710 175.510 -0.073 0.000 1.155 84 N CA -0.112 52.908 53.050 -0.051 0.000 0.967 84 N CB 1.805 40.269 38.487 -0.039 0.000 1.092 84 N HN 0.893 nan 8.380 nan 0.000 0.457 85 A N 1.374 124.141 122.820 -0.087 0.000 2.488 85 A HA 0.375 4.695 4.320 -0.001 0.000 0.249 85 A C 1.102 178.621 177.584 -0.108 0.000 1.083 85 A CA 0.028 52.000 52.037 -0.109 0.000 0.768 85 A CB 0.187 19.123 19.000 -0.107 0.000 1.017 85 A HN 0.809 nan 8.150 nan 0.000 0.496 86 A N 3.060 125.796 122.820 -0.141 0.000 1.911 86 A HA 0.238 4.558 4.320 -0.001 0.000 0.212 86 A C 0.900 178.418 177.584 -0.110 0.000 1.189 86 A CA 0.951 52.913 52.037 -0.125 0.000 0.639 86 A CB 0.085 18.992 19.000 -0.155 0.000 0.839 86 A HN 0.729 nan 8.150 nan 0.000 0.449 87 K N 0.356 120.667 120.400 -0.149 0.000 2.482 87 K HA 0.525 4.844 4.320 -0.001 0.000 0.251 87 K C -1.683 174.895 176.600 -0.037 0.000 0.936 87 K CA -0.559 55.681 56.287 -0.080 0.000 0.791 87 K CB 2.206 34.650 32.500 -0.094 0.000 1.213 87 K HN 0.053 nan 8.250 nan 0.000 0.428 88 I N 4.619 125.227 120.570 0.064 0.000 2.388 88 I HA 0.300 4.470 4.170 -0.001 0.000 0.281 88 I C -0.243 176.038 176.117 0.273 0.000 1.046 88 I CA -0.473 60.914 61.300 0.145 0.000 1.187 88 I CB 0.287 38.346 38.000 0.098 0.000 1.351 88 I HN 0.581 nan 8.210 nan 0.000 0.472 89 I N 5.701 126.432 120.570 0.268 0.000 2.310 89 I HA 0.217 4.387 4.170 -0.001 0.000 0.287 89 I C 0.744 177.067 176.117 0.343 0.000 1.073 89 I CA -0.379 61.098 61.300 0.296 0.000 1.216 89 I CB 0.611 38.793 38.000 0.302 0.000 1.415 89 I HN 0.459 nan 8.210 nan 0.000 0.480 90 K N 5.327 125.882 120.400 0.258 0.000 2.237 90 K HA 0.114 4.434 4.320 -0.001 0.000 0.270 90 K C 0.315 177.043 176.600 0.213 0.000 1.015 90 K CA -0.539 55.852 56.287 0.172 0.000 0.949 90 K CB 0.628 33.131 32.500 0.004 0.000 0.976 90 K HN 0.472 nan 8.250 nan 0.000 0.472 91 H N 5.373 124.438 119.070 -0.008 0.000 3.070 91 H HA -0.005 4.550 4.556 -0.001 0.000 0.313 91 H C -1.694 173.609 175.328 -0.042 0.000 0.997 91 H CA -1.000 54.893 56.048 -0.258 0.000 1.438 91 H CB 1.218 30.650 29.762 -0.550 0.000 1.455 91 H HN 0.500 nan 8.280 nan 0.000 0.575 92 P HA -0.100 nan 4.420 nan 0.000 0.236 92 P C 0.464 177.833 177.300 0.115 0.000 1.172 92 P CA 0.860 63.979 63.100 0.031 0.000 0.759 92 P CB 0.407 32.105 31.700 -0.003 0.000 0.843 93 N N -0.972 117.913 118.700 0.309 0.000 2.299 93 N HA 0.073 4.813 4.740 -0.001 0.000 0.246 93 N C -0.748 174.865 175.510 0.170 0.000 1.254 93 N CA -0.807 52.376 53.050 0.221 0.000 0.879 93 N CB -0.286 38.335 38.487 0.223 0.000 1.214 93 N HN -0.127 nan 8.380 nan 0.000 0.510 94 F N 1.402 121.385 119.950 0.055 0.000 2.495 94 F HA 0.311 4.837 4.527 -0.002 0.000 0.365 94 F C -0.015 175.774 175.800 -0.019 0.000 1.090 94 F CA -0.686 57.303 58.000 -0.018 0.000 1.235 94 F CB 0.577 39.575 39.000 -0.004 0.000 1.119 94 F HN 0.014 nan 8.300 nan 0.000 0.562 95 D N 5.495 125.430 120.400 -0.775 0.000 2.440 95 D HA 0.213 4.853 4.640 -0.001 0.000 0.239 95 D C 0.898 176.594 176.300 -1.007 0.000 1.084 95 D CA -0.447 53.127 54.000 -0.710 0.000 0.843 95 D CB 0.971 41.573 40.800 -0.330 0.000 1.097 95 D HN 0.714 nan 8.370 nan 0.000 0.531 96 R N 3.128 123.092 120.500 -0.893 0.000 2.285 96 R HA -0.019 4.321 4.340 -0.001 0.000 0.213 96 R C 0.969 177.090 176.300 -0.298 0.000 1.068 96 R CA 1.030 56.805 56.100 -0.542 0.000 1.004 96 R CB 0.282 30.432 30.300 -0.251 0.000 0.873 96 R HN 0.332 nan 8.270 nan 0.000 0.467 97 K N -1.188 119.041 120.400 -0.284 0.000 2.284 97 K HA 0.009 4.328 4.320 -0.001 0.000 0.198 97 K C 1.505 177.967 176.600 -0.231 0.000 1.048 97 K CA 1.463 57.623 56.287 -0.211 0.000 0.987 97 K CB 0.624 33.025 32.500 -0.166 0.000 0.800 97 K HN 0.262 nan 8.250 nan 0.000 0.486 98 T N -2.370 112.037 114.554 -0.246 0.000 2.959 98 T HA 0.232 4.581 4.350 -0.001 0.000 0.254 98 T C 0.866 175.432 174.700 -0.224 0.000 1.003 98 T CA -0.323 61.640 62.100 -0.229 0.000 0.950 98 T CB 0.142 68.920 68.868 -0.150 0.000 1.090 98 T HN 0.140 nan 8.240 nan 0.000 0.503 99 L N 0.681 121.787 121.223 -0.195 0.000 4.496 99 L HA -0.172 4.168 4.340 -0.001 0.000 0.419 99 L C 0.334 177.295 176.870 0.152 0.000 1.139 99 L CA 0.201 55.054 54.840 0.021 0.000 0.975 99 L CB -2.230 39.812 42.059 -0.029 0.000 2.099 99 L HN 0.559 nan 8.230 nan 0.000 0.818 100 N N 1.507 120.226 118.700 0.031 0.000 2.518 100 N HA 0.099 4.839 4.740 -0.001 0.000 0.266 100 N C 0.405 175.977 175.510 0.103 0.000 1.196 100 N CA 0.528 53.622 53.050 0.073 0.000 0.947 100 N CB 0.315 38.807 38.487 0.009 0.000 1.098 100 N HN 0.357 nan 8.380 nan 0.000 0.450 101 N N 1.184 119.934 118.700 0.085 0.000 2.756 101 N HA -0.191 4.548 4.740 -0.001 0.000 0.248 101 N C -1.480 174.016 175.510 -0.023 0.000 1.062 101 N CA 0.137 53.126 53.050 -0.102 0.000 0.696 101 N CB -0.689 37.646 38.487 -0.254 0.000 0.946 101 N HN 0.587 nan 8.380 nan 0.000 0.548 102 D N 1.683 122.106 120.400 0.039 0.000 2.558 102 D HA 0.403 5.043 4.640 -0.001 0.000 0.221 102 D C -0.416 175.777 176.300 -0.178 0.000 1.143 102 D CA 0.139 54.155 54.000 0.027 0.000 1.010 102 D CB 0.054 40.997 40.800 0.239 0.000 1.068 102 D HN 0.437 nan 8.370 nan 0.000 0.511 103 I N 1.528 121.924 120.570 -0.289 0.000 2.827 103 I HA 0.469 4.638 4.170 -0.001 0.000 0.298 103 I C -1.845 174.230 176.117 -0.070 0.000 1.235 103 I CA -0.891 60.279 61.300 -0.216 0.000 1.021 103 I CB 1.956 39.730 38.000 -0.376 0.000 1.259 103 I HN 0.124 nan 8.210 nan 0.000 0.427 104 M N 6.988 126.629 119.600 0.069 0.000 2.520 104 M HA 0.567 5.046 4.480 -0.001 0.000 0.283 104 M C -2.321 174.133 176.300 0.257 0.000 1.237 104 M CA -0.635 54.779 55.300 0.191 0.000 0.885 104 M CB 2.438 35.084 32.600 0.077 0.000 1.727 104 M HN 0.541 nan 8.290 nan 0.000 0.468 105 L N 4.097 125.512 121.223 0.321 0.000 2.365 105 L HA 0.631 4.970 4.340 -0.001 0.000 0.273 105 L C -1.215 175.853 176.870 0.330 0.000 1.000 105 L CA -0.926 54.120 54.840 0.342 0.000 0.819 105 L CB 2.167 44.415 42.059 0.315 0.000 1.284 105 L HN 0.567 nan 8.230 nan 0.000 0.418 106 I N 3.225 123.949 120.570 0.256 0.000 2.418 106 I HA 0.345 4.515 4.170 -0.001 0.000 0.287 106 I C -0.164 175.802 176.117 -0.252 0.000 1.008 106 I CA -0.588 60.723 61.300 0.019 0.000 1.104 106 I CB 1.707 39.700 38.000 -0.011 0.000 1.264 106 I HN 0.560 nan 8.210 nan 0.000 0.438 107 K N 6.837 126.878 120.400 -0.599 0.000 2.211 107 K HA 0.581 4.901 4.320 -0.001 0.000 0.275 107 K C -0.847 175.460 176.600 -0.489 0.000 1.024 107 K CA -0.599 55.083 56.287 -1.009 0.000 0.887 107 K CB 1.199 32.920 32.500 -1.297 0.000 1.084 107 K HN 0.504 nan 8.250 nan 0.000 0.463 108 L N 3.087 124.077 121.223 -0.387 0.000 2.371 108 L HA 0.084 4.424 4.340 -0.001 0.000 0.272 108 L C 1.679 178.437 176.870 -0.188 0.000 1.124 108 L CA -0.311 54.402 54.840 -0.212 0.000 0.816 108 L CB 1.412 43.389 42.059 -0.136 0.000 1.129 108 L HN 0.806 nan 8.230 nan 0.000 0.448 109 S N -0.183 115.441 115.700 -0.127 0.000 2.474 109 S HA -0.038 4.431 4.470 -0.001 0.000 0.235 109 S C 0.540 175.094 174.600 -0.076 0.000 0.997 109 S CA 0.352 58.493 58.200 -0.098 0.000 0.949 109 S CB -0.321 62.838 63.200 -0.068 0.000 0.766 109 S HN 0.713 nan 8.310 nan 0.000 0.517 110 S N 0.922 116.580 115.700 -0.069 0.000 2.533 110 S HA 0.600 5.069 4.470 -0.001 0.000 0.271 110 S C -3.385 171.190 174.600 -0.041 0.000 1.143 110 S CA -1.627 56.545 58.200 -0.046 0.000 0.891 110 S CB 1.671 64.855 63.200 -0.026 0.000 1.105 110 S HN 0.112 nan 8.310 nan 0.000 0.468 111 P HA 0.170 nan 4.420 nan 0.000 0.271 111 P C 0.151 177.452 177.300 0.002 0.000 1.216 111 P CA -0.179 62.914 63.100 -0.011 0.000 0.776 111 P CB 0.759 32.460 31.700 0.001 0.000 0.881 112 V N 3.454 123.376 119.914 0.014 0.000 3.237 112 V HA 0.061 4.180 4.120 -0.001 0.000 0.305 112 V C 0.704 176.812 176.094 0.024 0.000 1.096 112 V CA 0.343 62.657 62.300 0.025 0.000 1.130 112 V CB 0.187 32.033 31.823 0.040 0.000 1.048 112 V HN 0.567 nan 8.190 nan 0.000 0.484 119 A N 3.952 126.828 122.820 0.094 0.000 2.565 119 A HA 0.768 5.087 4.320 -0.001 0.000 0.298 119 A C -0.336 177.350 177.584 0.169 0.000 1.062 119 A CA 0.023 52.127 52.037 0.112 0.000 0.723 119 A CB 1.709 20.771 19.000 0.104 0.000 1.282 119 A HN 1.182 nan 8.150 nan 0.000 0.400 120 T N 0.838 115.468 114.554 0.127 0.000 2.906 120 T HA 0.335 4.684 4.350 -0.001 0.000 0.320 120 T C 0.159 174.909 174.700 0.083 0.000 1.088 120 T CA 0.650 62.817 62.100 0.112 0.000 1.120 120 T CB 0.643 69.552 68.868 0.070 0.000 1.000 120 T HN 1.345 nan 8.240 nan 0.000 0.550 121 V N 2.212 122.125 119.914 -0.001 0.000 2.581 121 V HA 0.738 4.858 4.120 -0.001 0.000 0.303 121 V C -0.002 176.024 176.094 -0.113 0.000 1.041 121 V CA -0.920 61.267 62.300 -0.188 0.000 0.907 121 V CB 1.325 32.833 31.823 -0.526 0.000 0.994 121 V HN 1.084 nan 8.190 nan 0.000 0.442 122 A N 6.678 129.432 122.820 -0.111 0.000 2.401 122 A HA 0.574 4.893 4.320 -0.001 0.000 0.259 122 A C -0.089 177.455 177.584 -0.067 0.000 1.103 122 A CA -0.372 51.625 52.037 -0.067 0.000 0.789 122 A CB 0.082 19.051 19.000 -0.052 0.000 1.035 122 A HN 0.926 nan 8.150 nan 0.000 0.491 123 L N 3.837 125.035 121.223 -0.042 0.000 2.461 123 L HA 0.214 4.554 4.340 -0.001 0.000 0.272 123 L C -1.528 175.328 176.870 -0.022 0.000 1.197 123 L CA -1.423 53.401 54.840 -0.026 0.000 0.836 123 L CB 0.569 42.618 42.059 -0.017 0.000 1.105 123 L HN 0.560 nan 8.230 nan 0.000 0.477 124 P HA 0.025 nan 4.420 nan 0.000 0.268 124 P C -0.685 176.612 177.300 -0.004 0.000 1.204 124 P CA -0.262 62.832 63.100 -0.009 0.000 0.768 124 P CB 0.886 32.589 31.700 0.005 0.000 0.842 128 c N 2.445 121.043 118.600 -0.003 0.000 2.637 128 c HA 0.763 5.332 4.570 -0.001 0.000 0.418 128 c C 1.404 175.487 174.090 -0.011 0.000 1.319 128 c CA 0.139 56.466 56.329 -0.003 0.000 1.949 128 c CB -0.631 41.879 42.510 -0.001 0.000 2.639 128 c HN 1.078 nan 8.230 nan 0.000 0.594 129 A N 6.326 129.136 122.820 -0.017 0.000 2.363 129 A HA 0.618 4.938 4.320 -0.001 0.000 0.270 129 A C -1.336 176.233 177.584 -0.024 0.000 1.121 129 A CA -0.765 51.258 52.037 -0.023 0.000 0.800 129 A CB -0.160 18.820 19.000 -0.034 0.000 1.052 129 A HN 0.807 nan 8.150 nan 0.000 0.493 133 G N -0.303 108.468 108.800 -0.049 0.000 2.217 133 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.246 133 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.246 133 G C 0.516 175.389 174.900 -0.045 0.000 0.990 133 G CA 0.759 45.833 45.100 -0.044 0.000 0.627 133 G HN 1.739 nan 8.290 nan 0.000 0.522 134 T N 3.138 117.662 114.554 -0.050 0.000 2.870 134 T HA 0.436 4.786 4.350 -0.001 0.000 0.300 134 T C 0.280 174.943 174.700 -0.060 0.000 0.989 134 T CA 0.144 62.216 62.100 -0.047 0.000 1.139 134 T CB 1.187 70.027 68.868 -0.047 0.000 0.920 134 T HN 0.274 nan 8.240 nan 0.000 0.537 135 Q N 2.096 121.872 119.800 -0.040 0.000 2.279 135 Q HA 0.362 4.701 4.340 -0.001 0.000 0.256 135 Q C -0.406 175.574 176.000 -0.034 0.000 0.937 135 Q CA -0.143 55.640 55.803 -0.034 0.000 0.933 135 Q CB 1.048 29.788 28.738 0.003 0.000 1.189 135 Q HN 0.720 nan 8.270 nan 0.000 0.417 136 c N 1.807 120.375 118.600 -0.052 0.000 2.973 136 c HA 0.667 5.236 4.570 -0.001 0.000 0.329 136 c C -0.439 173.636 174.090 -0.025 0.000 1.327 136 c CA -0.850 55.447 56.329 -0.053 0.000 1.632 136 c CB 1.408 43.852 42.510 -0.109 0.000 2.098 136 c HN 0.768 nan 8.230 nan 0.000 0.469 137 L N 1.874 123.089 121.223 -0.012 0.000 2.325 137 L HA 0.715 5.055 4.340 -0.001 0.000 0.281 137 L C -0.859 176.005 176.870 -0.011 0.000 1.004 137 L CA 0.001 54.849 54.840 0.013 0.000 0.823 137 L CB 0.459 42.555 42.059 0.061 0.000 1.236 137 L HN 0.565 nan 8.230 nan 0.000 0.415 138 I N 4.023 124.572 120.570 -0.035 0.000 2.460 138 I HA 0.680 4.850 4.170 -0.001 0.000 0.298 138 I C -0.194 175.880 176.117 -0.072 0.000 0.989 138 I CA -0.376 60.904 61.300 -0.034 0.000 1.173 138 I CB 1.921 39.914 38.000 -0.013 0.000 1.338 138 I HN 0.739 nan 8.210 nan 0.000 0.456 139 S N 3.045 118.697 115.700 -0.081 0.000 2.556 139 S HA 0.989 5.459 4.470 -0.001 0.000 0.271 139 S C -0.603 173.856 174.600 -0.235 0.000 1.135 139 S CA -0.686 57.395 58.200 -0.198 0.000 0.858 139 S CB 2.344 65.397 63.200 -0.245 0.000 1.114 139 S HN 1.181 nan 8.310 nan 0.000 0.468 140 G N -0.042 108.524 108.800 -0.389 0.000 2.325 140 G HA2 0.386 4.345 3.960 -0.001 0.000 0.297 140 G HA3 0.386 4.345 3.960 -0.001 0.000 0.297 140 G C -1.430 173.201 174.900 -0.449 0.000 1.448 140 G CA -0.836 44.029 45.100 -0.393 0.000 0.838 140 G HN 0.643 nan 8.290 nan 0.000 0.579 141 W N 1.456 122.702 121.300 -0.091 0.000 3.213 141 W HA 0.423 5.083 4.660 0.000 0.000 0.430 141 W C 0.946 177.397 176.519 -0.114 0.000 0.975 141 W CA -0.128 57.136 57.345 -0.136 0.000 2.015 141 W CB 0.698 29.945 29.460 -0.356 0.000 1.047 141 W HN 0.773 nan 8.180 nan 0.000 0.797 142 G N -0.360 108.473 108.800 0.056 0.000 2.547 142 G HA2 0.183 4.142 3.960 -0.001 0.000 0.291 142 G HA3 0.183 4.142 3.960 -0.001 0.000 0.291 142 G C -0.634 174.273 174.900 0.012 0.000 1.211 142 G CA -0.589 44.492 45.100 -0.032 0.000 0.950 142 G HN 0.238 nan 8.290 nan 0.000 0.504 143 H N -1.306 117.816 119.070 0.085 0.000 3.073 143 H HA 0.074 4.629 4.556 -0.002 0.000 0.340 143 H C 1.500 176.868 175.328 0.068 0.000 1.054 143 H CA 1.146 57.249 56.048 0.090 0.000 1.372 143 H CB 0.799 30.600 29.762 0.065 0.000 1.314 143 H HN 0.546 nan 8.280 nan 0.000 0.603 144 T N 0.035 114.711 114.554 0.204 0.000 2.975 144 T HA 0.241 4.591 4.350 -0.001 0.000 0.257 144 T C 0.484 175.235 174.700 0.086 0.000 1.003 144 T CA -0.270 61.897 62.100 0.111 0.000 0.932 144 T CB 0.308 69.225 68.868 0.082 0.000 1.087 144 T HN 0.516 nan 8.240 nan 0.000 0.512 150 N N 0.095 118.865 118.700 0.116 0.000 2.765 150 N HA 0.478 5.217 4.740 -0.001 0.000 0.277 150 N C -0.309 175.365 175.510 0.273 0.000 1.750 150 N CA 0.308 53.472 53.050 0.189 0.000 0.827 150 N CB 0.261 38.822 38.487 0.124 0.000 1.200 150 N HN 1.013 nan 8.380 nan 0.000 0.494 151 H N 0.454 119.659 119.070 0.225 0.000 4.103 151 H HA -0.097 4.458 4.556 -0.002 0.000 0.284 151 H C -2.739 172.634 175.328 0.075 0.000 0.687 151 H CA -0.102 56.019 56.048 0.122 0.000 0.806 151 H CB 0.123 29.920 29.762 0.059 0.000 1.259 151 H HN 0.537 nan 8.280 nan 0.000 0.315 152 P HA 0.127 nan 4.420 nan 0.000 0.276 152 P C -0.280 176.896 177.300 -0.208 0.000 1.252 152 P CA -0.166 62.904 63.100 -0.049 0.000 0.802 152 P CB 0.851 32.589 31.700 0.064 0.000 1.035 153 D N -0.697 119.634 120.400 -0.115 0.000 2.324 153 D HA 0.116 4.756 4.640 -0.001 0.000 0.212 153 D C 0.301 176.626 176.300 0.043 0.000 0.984 153 D CA 0.669 54.609 54.000 -0.100 0.000 0.885 153 D CB -0.035 40.716 40.800 -0.081 0.000 0.996 153 D HN 0.205 nan 8.370 nan 0.000 0.505 154 L N 1.300 122.541 121.223 0.030 0.000 2.322 154 L HA 0.336 4.675 4.340 -0.001 0.000 0.279 154 L C -0.306 176.489 176.870 -0.125 0.000 1.036 154 L CA -1.287 53.504 54.840 -0.083 0.000 0.807 154 L CB 1.328 43.295 42.059 -0.154 0.000 1.226 154 L HN -0.012 nan 8.230 nan 0.000 0.433 155 L N 3.368 124.385 121.223 -0.343 0.000 2.601 155 L HA -0.002 4.337 4.340 -0.001 0.000 0.277 155 L C 0.059 176.656 176.870 -0.455 0.000 1.219 155 L CA 0.788 55.190 54.840 -0.729 0.000 0.915 155 L CB 0.054 41.679 42.059 -0.722 0.000 1.160 155 L HN 0.510 nan 8.230 nan 0.000 0.494 156 Q N 4.011 123.543 119.800 -0.446 0.000 2.226 156 Q HA 0.437 4.776 4.340 -0.001 0.000 0.256 156 Q C -0.847 174.915 176.000 -0.397 0.000 0.962 156 Q CA -0.357 55.248 55.803 -0.330 0.000 0.887 156 Q CB 1.878 30.483 28.738 -0.221 0.000 1.282 156 Q HN 0.718 nan 8.270 nan 0.000 0.449 157 c N 1.508 119.776 118.600 -0.554 0.000 2.707 157 c HA 0.815 5.384 4.570 -0.001 0.000 0.313 157 c C -0.794 172.875 174.090 -0.703 0.000 1.209 157 c CA -0.574 55.361 56.329 -0.656 0.000 1.635 157 c CB 1.633 43.656 42.510 -0.810 0.000 2.206 157 c HN 0.770 nan 8.230 nan 0.000 0.485 158 L N 2.480 123.504 121.223 -0.331 0.000 2.513 158 L HA 0.527 4.866 4.340 -0.001 0.000 0.261 158 L C -1.696 175.205 176.870 0.052 0.000 0.945 158 L CA 0.159 54.947 54.840 -0.086 0.000 0.848 158 L CB 1.920 43.970 42.059 -0.016 0.000 1.334 158 L HN 0.608 nan 8.230 nan 0.000 0.407 159 D N 4.820 125.326 120.400 0.177 0.000 2.392 159 D HA 0.706 5.345 4.640 -0.001 0.000 0.228 159 D C -0.794 175.619 176.300 0.188 0.000 1.074 159 D CA 0.050 54.148 54.000 0.163 0.000 0.838 159 D CB 1.983 42.900 40.800 0.195 0.000 1.067 159 D HN 0.698 nan 8.370 nan 0.000 0.511 160 A N 3.680 126.539 122.820 0.065 0.000 2.449 160 A HA 0.709 5.028 4.320 -0.001 0.000 0.302 160 A C -2.820 174.650 177.584 -0.189 0.000 1.048 160 A CA -1.397 50.594 52.037 -0.075 0.000 0.708 160 A CB 2.421 21.358 19.000 -0.104 0.000 1.274 160 A HN 0.214 nan 8.150 nan 0.000 0.410 161 P HA 0.398 nan 4.420 nan 0.000 0.281 161 P C -0.719 176.446 177.300 -0.225 0.000 1.249 161 P CA -0.278 62.691 63.100 -0.218 0.000 0.810 161 P CB 0.841 32.421 31.700 -0.200 0.000 1.008 162 L N 2.571 123.699 121.223 -0.159 0.000 2.360 162 L HA 0.222 4.561 4.340 -0.001 0.000 0.276 162 L C 0.917 177.721 176.870 -0.110 0.000 1.121 162 L CA -0.381 54.377 54.840 -0.137 0.000 0.845 162 L CB -0.235 41.763 42.059 -0.102 0.000 1.143 162 L HN 0.234 nan 8.230 nan 0.000 0.452 163 L N 4.666 125.832 121.223 -0.095 0.000 2.439 163 L HA 0.386 4.725 4.340 -0.001 0.000 0.261 163 L C -2.013 174.837 176.870 -0.034 0.000 1.153 163 L CA -1.857 52.943 54.840 -0.066 0.000 0.808 163 L CB 0.683 42.712 42.059 -0.051 0.000 1.126 163 L HN 0.345 nan 8.230 nan 0.000 0.460 164 P HA 0.065 nan 4.420 nan 0.000 0.275 164 P C -0.051 177.252 177.300 0.005 0.000 1.228 164 P CA -0.446 62.649 63.100 -0.009 0.000 0.786 164 P CB 0.569 32.265 31.700 -0.007 0.000 0.927 165 Q N 1.532 121.339 119.800 0.011 0.000 2.297 165 Q HA -0.165 4.175 4.340 -0.001 0.000 0.208 165 Q C 1.843 177.861 176.000 0.029 0.000 0.981 165 Q CA 1.701 57.519 55.803 0.024 0.000 0.876 165 Q CB -0.706 28.047 28.738 0.024 0.000 0.921 165 Q HN 0.565 nan 8.270 nan 0.000 0.446 166 A N 1.512 124.344 122.820 0.019 0.000 1.858 166 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 166 A C 1.762 179.358 177.584 0.021 0.000 1.190 166 A CA 1.723 53.771 52.037 0.019 0.000 0.617 166 A CB -0.417 18.590 19.000 0.011 0.000 0.827 166 A HN 0.253 nan 8.150 nan 0.000 0.443 167 D N -0.597 119.812 120.400 0.016 0.000 2.117 167 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 167 D C 2.013 178.331 176.300 0.029 0.000 0.987 167 D CA 1.400 55.409 54.000 0.014 0.000 0.829 167 D CB -0.848 39.956 40.800 0.007 0.000 0.961 167 D HN 0.443 nan 8.370 nan 0.000 0.460 168 c N 1.242 119.871 118.600 0.048 0.000 2.436 168 c HA -0.135 4.435 4.570 -0.001 0.000 0.277 168 c C 2.567 176.738 174.090 0.136 0.000 1.241 168 c CA 0.971 57.357 56.329 0.096 0.000 1.721 168 c CB -0.876 41.681 42.510 0.078 0.000 2.043 168 c HN 0.326 nan 8.230 nan 0.000 0.472 169 E N 0.412 120.672 120.200 0.100 0.000 2.110 169 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 169 E C 2.361 179.008 176.600 0.079 0.000 0.988 169 E CA 1.244 57.709 56.400 0.108 0.000 0.804 169 E CB -0.283 29.462 29.700 0.075 0.000 0.745 169 E HN 0.741 nan 8.360 nan 0.000 0.458 170 A N 1.090 123.934 122.820 0.039 0.000 1.933 170 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 170 A C 2.339 179.901 177.584 -0.038 0.000 1.175 170 A CA 1.649 53.689 52.037 0.005 0.000 0.628 170 A CB -0.408 18.590 19.000 -0.004 0.000 0.814 170 A HN 0.122 nan 8.150 nan 0.000 0.444 171 S N -1.645 114.014 115.700 -0.069 0.000 2.368 171 S HA -0.072 4.398 4.470 -0.001 0.000 0.225 171 S C 0.008 174.343 174.600 -0.442 0.000 1.030 171 S CA 1.001 59.032 58.200 -0.282 0.000 0.999 171 S CB -0.333 62.672 63.200 -0.325 0.000 0.844 171 S HN 0.610 nan 8.310 nan 0.000 0.459 172 Y N 0.999 121.347 120.300 0.080 0.000 2.787 172 Y HA 0.406 4.955 4.550 -0.001 0.000 0.352 172 Y C -2.922 173.038 175.900 0.099 0.000 1.027 172 Y CA -2.934 55.242 58.100 0.126 0.000 1.219 172 Y CB 0.258 38.880 38.460 0.271 0.000 1.110 172 Y HN 0.015 nan 8.280 nan 0.000 0.614 173 P HA 0.084 nan 4.420 nan 0.000 0.261 173 P C 0.898 178.254 177.300 0.094 0.000 1.203 173 P CA 1.305 64.460 63.100 0.092 0.000 0.767 173 P CB 0.526 32.251 31.700 0.041 0.000 0.785 174 G N 3.146 111.997 108.800 0.086 0.000 2.143 174 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.248 174 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.248 174 G C 0.720 175.658 174.900 0.063 0.000 0.991 174 G CA 0.154 45.290 45.100 0.060 0.000 0.689 174 G HN 0.551 nan 8.290 nan 0.000 0.522 175 K N -1.006 119.469 120.400 0.125 0.000 2.491 175 K HA 0.313 4.633 4.320 -0.001 0.000 0.211 175 K C 0.656 177.387 176.600 0.218 0.000 1.210 175 K CA -0.333 56.025 56.287 0.118 0.000 1.003 175 K CB 0.889 33.449 32.500 0.100 0.000 1.009 175 K HN 0.305 nan 8.250 nan 0.000 0.577 176 I N 2.633 123.337 120.570 0.222 0.000 2.440 176 I HA 0.140 4.309 4.170 -0.001 0.000 0.294 176 I C 0.803 176.997 176.117 0.129 0.000 0.995 176 I CA 0.010 61.431 61.300 0.203 0.000 1.306 176 I CB 0.967 39.071 38.000 0.174 0.000 1.407 176 I HN 0.082 nan 8.210 nan 0.000 0.501 177 T N -0.064 114.562 114.554 0.119 0.000 2.864 177 T HA 0.311 4.661 4.350 -0.001 0.000 0.289 177 T C 0.312 175.055 174.700 0.070 0.000 1.082 177 T CA -0.641 61.506 62.100 0.079 0.000 1.009 177 T CB 1.780 70.692 68.868 0.073 0.000 1.234 177 T HN 0.514 nan 8.240 nan 0.000 0.526 178 D N -0.411 120.016 120.400 0.045 0.000 2.378 178 D HA 0.053 4.692 4.640 -0.001 0.000 0.227 178 D C 0.828 177.158 176.300 0.049 0.000 1.012 178 D CA 0.354 54.375 54.000 0.036 0.000 0.905 178 D CB -0.100 40.706 40.800 0.011 0.000 0.895 178 D HN 0.402 nan 8.370 nan 0.000 0.532 179 N N -0.090 118.657 118.700 0.078 0.000 2.276 179 N HA 0.162 4.901 4.740 -0.001 0.000 0.212 179 N C -0.525 175.083 175.510 0.164 0.000 1.127 179 N CA 0.278 53.416 53.050 0.147 0.000 0.834 179 N CB 0.381 38.982 38.487 0.190 0.000 1.014 179 N HN 0.326 nan 8.380 nan 0.000 0.491 180 M N -0.482 119.188 119.600 0.116 0.000 2.575 180 M HA 0.452 4.931 4.480 -0.001 0.000 0.284 180 M C -1.241 175.097 176.300 0.064 0.000 1.253 180 M CA -0.864 54.493 55.300 0.094 0.000 0.861 180 M CB 3.465 36.126 32.600 0.101 0.000 1.733 180 M HN -0.307 nan 8.290 nan 0.000 0.462 181 V N 0.413 120.358 119.914 0.052 0.000 3.048 181 V HA 0.577 4.696 4.120 -0.001 0.000 0.303 181 V C -1.754 174.382 176.094 0.070 0.000 1.214 181 V CA -0.486 61.842 62.300 0.045 0.000 0.984 181 V CB 2.291 34.132 31.823 0.031 0.000 1.054 181 V HN 1.057 nan 8.190 nan 0.000 0.430 182 c N 4.618 123.247 118.600 0.048 0.000 2.341 182 c HA 0.781 5.350 4.570 -0.001 0.000 0.338 182 c C -0.060 174.053 174.090 0.038 0.000 1.257 182 c CA -0.544 55.834 56.329 0.080 0.000 1.883 182 c CB 0.884 43.433 42.510 0.064 0.000 2.334 182 c HN 0.662 nan 8.230 nan 0.000 0.524 183 V N 4.231 124.194 119.914 0.081 0.000 2.385 183 V HA 0.330 4.449 4.120 -0.001 0.000 0.277 183 V C -0.802 175.264 176.094 -0.047 0.000 1.012 183 V CA -0.217 62.005 62.300 -0.129 0.000 0.832 183 V CB 0.174 31.699 31.823 -0.498 0.000 1.028 183 V HN 0.702 nan 8.190 nan 0.000 0.436 184 F N 3.804 123.784 119.950 0.051 0.000 2.410 184 F HA 0.447 4.973 4.527 -0.001 0.000 0.349 184 F C 1.240 177.062 175.800 0.038 0.000 1.117 184 F CA -0.582 57.441 58.000 0.039 0.000 1.104 184 F CB 1.585 40.607 39.000 0.036 0.000 1.122 184 F HN 0.303 nan 8.300 nan 0.000 0.483 185 L N 2.019 123.341 121.223 0.165 0.000 2.456 185 L HA -0.132 4.208 4.340 -0.001 0.000 0.224 185 L C 1.222 178.161 176.870 0.115 0.000 1.148 185 L CA 1.080 55.983 54.840 0.105 0.000 0.825 185 L CB -0.385 41.712 42.059 0.063 0.000 0.937 185 L HN 0.618 nan 8.230 nan 0.000 0.450 186 E N -0.069 120.227 120.200 0.161 0.000 2.474 186 E HA 0.229 4.578 4.350 -0.001 0.000 0.194 186 E C 0.817 177.472 176.600 0.092 0.000 1.041 186 E CA 0.456 56.919 56.400 0.105 0.000 0.874 186 E CB 0.263 30.013 29.700 0.082 0.000 0.914 186 E HN 0.270 nan 8.360 nan 0.000 0.498 187 G N 2.235 111.120 108.800 0.141 0.000 3.399 187 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.685 187 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.685 187 G C -0.805 174.137 174.900 0.069 0.000 0.952 187 G CA -0.417 44.752 45.100 0.115 0.000 0.793 187 G HN 0.127 nan 8.290 nan 0.000 0.492 188 K N 0.709 121.132 120.400 0.038 0.000 4.336 188 K HA -0.045 4.274 4.320 -0.001 0.000 0.552 188 K C 0.007 176.745 176.600 0.230 0.000 1.691 188 K CA 1.967 58.325 56.287 0.118 0.000 1.223 188 K CB 0.016 32.578 32.500 0.103 0.000 1.814 188 K HN 1.107 nan 8.250 nan 0.000 0.276 189 D N 0.444 120.942 120.400 0.164 0.000 2.683 189 D HA 0.189 4.829 4.640 -0.001 0.000 0.246 189 D C -0.905 175.470 176.300 0.125 0.000 1.238 189 D CA -0.147 53.951 54.000 0.164 0.000 0.759 189 D CB 1.113 42.001 40.800 0.146 0.000 1.349 189 D HN 0.314 nan 8.370 nan 0.000 0.426 190 S N 0.330 116.111 115.700 0.136 0.000 2.608 190 S HA 0.610 5.079 4.470 -0.001 0.000 0.261 190 S C 0.132 174.778 174.600 0.075 0.000 1.314 190 S CA -0.549 57.711 58.200 0.101 0.000 0.992 190 S CB 1.165 64.433 63.200 0.114 0.000 0.935 190 S HN 0.743 nan 8.310 nan 0.000 0.564 191 c N -0.086 118.560 118.600 0.077 0.000 3.336 191 c HA 0.497 5.066 4.570 -0.001 0.000 0.339 191 c C -1.340 172.815 174.090 0.109 0.000 1.468 191 c CA -0.633 55.758 56.329 0.104 0.000 1.287 191 c CB 1.024 43.625 42.510 0.152 0.000 1.682 191 c HN 1.002 nan 8.230 nan 0.000 0.451 192 Q N 0.964 120.869 119.800 0.175 0.000 2.269 192 Q HA 0.416 4.755 4.340 -0.001 0.000 0.300 192 Q C 0.935 176.918 176.000 -0.029 0.000 1.070 192 Q CA 1.859 57.743 55.803 0.134 0.000 0.957 192 Q CB 0.127 29.014 28.738 0.249 0.000 1.131 192 Q HN 1.403 nan 8.270 nan 0.000 0.377 193 G N 2.387 111.194 108.800 0.011 0.000 2.316 193 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.203 193 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.203 193 G C 0.447 175.417 174.900 0.116 0.000 0.999 193 G CA 0.009 45.119 45.100 0.017 0.000 0.649 193 G HN 0.607 nan 8.290 nan 0.000 0.489 194 D N 1.207 121.654 120.400 0.078 0.000 2.348 194 D HA 0.193 4.832 4.640 -0.001 0.000 0.211 194 D C 1.251 177.592 176.300 0.068 0.000 0.998 194 D CA 0.613 54.660 54.000 0.078 0.000 0.873 194 D CB 0.170 41.005 40.800 0.058 0.000 0.925 194 D HN 0.309 nan 8.370 nan 0.000 0.524 195 S N -0.365 115.380 115.700 0.075 0.000 2.626 195 S HA 0.225 4.695 4.470 -0.001 0.000 0.303 195 S C 1.523 176.111 174.600 -0.019 0.000 1.256 195 S CA 0.941 59.192 58.200 0.085 0.000 1.069 195 S CB 0.575 63.904 63.200 0.215 0.000 0.807 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.710 111.496 108.800 -0.024 0.000 2.199 196 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.254 196 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.254 196 G C 0.421 175.325 174.900 0.007 0.000 0.982 196 G CA -0.079 44.984 45.100 -0.060 0.000 0.632 196 G HN 1.133 nan 8.290 nan 0.000 0.529 197 G N 0.947 109.773 108.800 0.044 0.000 2.594 197 G HA2 0.556 4.516 3.960 -0.001 0.000 0.243 197 G HA3 0.556 4.516 3.960 -0.001 0.000 0.243 197 G C -1.528 173.428 174.900 0.093 0.000 1.229 197 G CA -0.085 45.054 45.100 0.064 0.000 0.843 197 G HN 0.362 nan 8.290 nan 0.000 0.578 198 P HA 0.328 nan 4.420 nan 0.000 0.276 198 P C -0.791 176.541 177.300 0.054 0.000 1.252 198 P CA -0.452 62.705 63.100 0.094 0.000 0.802 198 P CB 1.831 33.643 31.700 0.185 0.000 1.035 199 V N 1.950 121.857 119.914 -0.013 0.000 2.516 199 V HA 0.131 4.250 4.120 -0.001 0.000 0.271 199 V C 0.092 176.133 176.094 -0.089 0.000 0.992 199 V CA -0.596 61.645 62.300 -0.098 0.000 0.857 199 V CB 1.656 33.328 31.823 -0.252 0.000 1.047 199 V HN 0.249 nan 8.190 nan 0.000 0.455 200 V N 3.340 123.218 119.914 -0.059 0.000 2.439 200 V HA 0.492 4.611 4.120 -0.001 0.000 0.282 200 V C 0.009 176.065 176.094 -0.062 0.000 1.039 200 V CA -0.266 61.979 62.300 -0.091 0.000 0.913 200 V CB 1.609 33.344 31.823 -0.147 0.000 0.983 200 V HN 0.930 nan 8.190 nan 0.000 0.460 201 c N 4.235 122.793 118.600 -0.069 0.000 2.441 201 c HA 0.482 5.052 4.570 -0.001 0.000 0.318 201 c C 0.517 174.582 174.090 -0.041 0.000 1.222 201 c CA -1.209 55.090 56.329 -0.049 0.000 1.474 201 c CB 0.712 43.188 42.510 -0.057 0.000 2.125 201 c HN 0.962 nan 8.230 nan 0.000 0.479 202 N N 1.582 120.268 118.700 -0.024 0.000 2.710 202 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 202 N C 1.038 176.533 175.510 -0.025 0.000 1.059 202 N CA 2.039 55.078 53.050 -0.018 0.000 0.720 202 N CB -1.308 37.168 38.487 -0.018 0.000 0.983 202 N HN 1.737 nan 8.380 nan 0.000 0.544 203 G N -1.486 107.294 108.800 -0.033 0.000 2.176 203 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.253 203 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.253 203 G C -0.093 174.753 174.900 -0.091 0.000 0.979 203 G CA 0.751 45.821 45.100 -0.049 0.000 0.641 203 G HN 0.794 nan 8.290 nan 0.000 0.530 210 Q N 2.563 122.329 119.800 -0.056 0.000 2.281 210 Q HA 0.548 4.887 4.340 -0.001 0.000 0.215 210 Q C 0.507 176.491 176.000 -0.026 0.000 0.867 210 Q CA 0.718 56.499 55.803 -0.037 0.000 0.940 210 Q CB 2.015 30.719 28.738 -0.057 0.000 1.111 210 Q HN 0.765 nan 8.270 nan 0.000 0.513 211 G N 0.234 109.015 108.800 -0.031 0.000 2.677 211 G HA2 0.651 4.610 3.960 -0.001 0.000 0.291 211 G HA3 0.651 4.610 3.960 -0.001 0.000 0.291 211 G C -1.469 173.475 174.900 0.074 0.000 1.435 211 G CA -0.561 44.544 45.100 0.010 0.000 0.826 211 G HN 0.021 nan 8.290 nan 0.000 0.491 212 I N 1.091 121.760 120.570 0.165 0.000 2.478 212 I HA 0.236 4.406 4.170 -0.001 0.000 0.287 212 I C 0.037 176.294 176.117 0.233 0.000 1.042 212 I CA -1.045 60.348 61.300 0.156 0.000 1.067 212 I CB 2.228 40.266 38.000 0.064 0.000 1.233 212 I HN 0.184 nan 8.210 nan 0.000 0.431 213 V N 5.182 125.236 119.914 0.234 0.000 2.539 213 V HA -0.048 4.072 4.120 -0.001 0.000 0.300 213 V C 0.840 176.933 176.094 -0.002 0.000 1.019 213 V CA 0.832 63.155 62.300 0.038 0.000 1.160 213 V CB 0.767 32.632 31.823 0.069 0.000 0.901 213 V HN 0.966 nan 8.190 nan 0.000 0.481 214 S N 4.555 120.157 115.700 -0.164 0.000 3.393 214 S HA 0.403 4.872 4.470 -0.001 0.000 0.209 214 S C -0.117 174.533 174.600 0.082 0.000 0.897 214 S CA -0.007 58.241 58.200 0.080 0.000 0.825 214 S CB 0.564 63.799 63.200 0.058 0.000 0.898 214 S HN 0.889 nan 8.310 nan 0.000 0.615 215 W N -0.073 121.096 121.300 -0.219 0.000 2.988 215 W HA 0.654 5.313 4.660 -0.001 0.000 0.355 215 W C -0.409 175.968 176.519 -0.237 0.000 1.233 215 W CA -0.507 56.711 57.345 -0.212 0.000 1.176 215 W CB 0.341 29.677 29.460 -0.206 0.000 1.477 215 W HN 0.597 nan 8.180 nan 0.000 0.582 216 G N -0.247 108.663 108.800 0.184 0.000 2.342 216 G HA2 0.419 4.379 3.960 -0.001 0.000 0.297 216 G HA3 0.419 4.379 3.960 -0.001 0.000 0.297 216 G C -2.872 172.241 174.900 0.355 0.000 1.313 216 G CA -0.805 44.342 45.100 0.078 0.000 0.830 216 G HN 0.838 nan 8.290 nan 0.000 0.506 220 c N 0.648 119.216 118.600 -0.053 0.000 3.158 220 c HA 0.786 5.355 4.570 -0.001 0.000 0.228 220 c C -0.423 173.687 174.090 0.033 0.000 2.110 220 c CA -0.315 56.025 56.329 0.018 0.000 1.407 220 c CB -2.022 40.507 42.510 0.032 0.000 2.635 220 c HN 0.581 nan 8.230 nan 0.000 0.509 221 L N 0.043 121.312 121.223 0.076 0.000 3.870 221 L HA 0.192 4.532 4.340 -0.001 0.000 0.232 221 L C -2.881 174.049 176.870 0.099 0.000 1.017 221 L CA -0.880 54.011 54.840 0.086 0.000 1.032 221 L CB 1.432 43.559 42.059 0.113 0.000 1.585 221 L HN -0.086 nan 8.230 nan 0.000 0.417 222 P HA 0.102 nan 4.420 nan 0.000 0.264 222 P C -0.170 177.165 177.300 0.058 0.000 1.183 222 P CA 0.594 63.735 63.100 0.068 0.000 0.763 222 P CB 0.368 32.099 31.700 0.051 0.000 0.807 223 D N 0.741 121.169 120.400 0.046 0.000 3.059 223 D HA -0.175 4.464 4.640 -0.001 0.000 0.220 223 D C -0.312 175.962 176.300 -0.043 0.000 1.169 223 D CA 0.991 54.992 54.000 0.001 0.000 0.902 223 D CB -1.279 39.506 40.800 -0.025 0.000 1.116 223 D HN 0.433 nan 8.370 nan 0.000 0.417 224 N N 0.577 119.299 118.700 0.037 0.000 2.813 224 N HA 0.169 4.909 4.740 -0.001 0.000 0.282 224 N C -2.632 172.996 175.510 0.198 0.000 1.748 224 N CA -0.815 52.282 53.050 0.079 0.000 0.860 224 N CB 1.288 39.915 38.487 0.233 0.000 1.204 224 N HN 0.236 nan 8.380 nan 0.000 0.490 225 P HA 0.082 nan 4.420 nan 0.000 0.272 225 P C 0.566 177.974 177.300 0.180 0.000 1.240 225 P CA 0.011 63.216 63.100 0.175 0.000 0.791 225 P CB 1.076 32.850 31.700 0.124 0.000 0.978 226 G N 0.037 108.904 108.800 0.112 0.000 2.503 226 G HA2 0.427 4.387 3.960 -0.001 0.000 0.257 226 G HA3 0.427 4.387 3.960 -0.001 0.000 0.257 226 G C -0.660 174.055 174.900 -0.307 0.000 1.214 226 G CA -0.440 44.581 45.100 -0.132 0.000 0.839 226 G HN 0.351 nan 8.290 nan 0.000 0.559 227 V N 1.500 120.920 119.914 -0.824 0.000 2.417 227 V HA 0.463 4.582 4.120 -0.001 0.000 0.291 227 V C -1.040 174.547 176.094 -0.845 0.000 1.024 227 V CA -0.643 61.135 62.300 -0.869 0.000 0.861 227 V CB 0.801 31.585 31.823 -1.731 0.000 0.985 227 V HN 0.609 nan 8.190 nan 0.000 0.436 228 Y N 0.737 120.875 120.300 -0.271 0.000 2.499 228 Y HA 0.515 5.065 4.550 -0.001 0.000 0.347 228 Y C 0.803 176.668 175.900 -0.059 0.000 0.987 228 Y CA -1.055 56.967 58.100 -0.130 0.000 1.044 228 Y CB 1.596 40.005 38.460 -0.084 0.000 1.245 228 Y HN 0.538 nan 8.280 nan 0.000 0.461 229 T N 2.209 116.839 114.554 0.128 0.000 2.902 229 T HA 0.043 4.392 4.350 -0.001 0.000 0.301 229 T C 0.083 174.857 174.700 0.124 0.000 1.012 229 T CA -0.343 61.816 62.100 0.097 0.000 1.151 229 T CB 0.134 69.007 68.868 0.008 0.000 0.946 229 T HN 0.396 nan 8.240 nan 0.000 0.542 230 K N 3.737 124.239 120.400 0.169 0.000 2.150 230 K HA 0.228 4.548 4.320 -0.001 0.000 0.261 230 K C 1.111 177.863 176.600 0.254 0.000 1.127 230 K CA -0.355 56.032 56.287 0.166 0.000 0.989 230 K CB -0.149 32.432 32.500 0.135 0.000 1.475 230 K HN 0.406 nan 8.250 nan 0.000 0.391 231 V N 2.669 122.693 119.914 0.183 0.000 2.453 231 V HA -0.370 3.750 4.120 -0.001 0.000 0.252 231 V C 2.292 178.531 176.094 0.242 0.000 1.068 231 V CA 1.885 64.316 62.300 0.219 0.000 1.070 231 V CB -1.249 30.641 31.823 0.111 0.000 0.664 231 V HN 0.973 nan 8.190 nan 0.000 0.461 232 c N 0.294 118.980 118.600 0.142 0.000 2.430 232 c HA -0.032 4.537 4.570 -0.001 0.000 0.288 232 c C 2.005 176.134 174.090 0.066 0.000 1.448 232 c CA 0.511 56.893 56.329 0.088 0.000 1.784 232 c CB -1.714 40.821 42.510 0.042 0.000 1.776 232 c HN 0.588 nan 8.230 nan 0.000 0.547 233 N N -0.385 118.350 118.700 0.059 0.000 2.336 233 N HA 0.126 4.865 4.740 -0.001 0.000 0.189 233 N C 0.259 175.534 175.510 -0.391 0.000 1.113 233 N CA 0.617 53.551 53.050 -0.194 0.000 0.858 233 N CB -0.183 38.089 38.487 -0.360 0.000 0.970 233 N HN 0.765 nan 8.380 nan 0.000 0.471 234 Y N -1.445 118.922 120.300 0.112 0.000 2.626 234 Y HA 0.260 4.810 4.550 -0.000 0.000 0.248 234 Y C 1.755 177.809 175.900 0.256 0.000 1.147 234 Y CA -0.291 57.942 58.100 0.222 0.000 1.219 234 Y CB 0.166 38.788 38.460 0.270 0.000 1.279 234 Y HN -0.227 nan 8.280 nan 0.000 0.541 235 V N 0.415 120.476 119.914 0.245 0.000 2.282 235 V HA -0.336 3.784 4.120 -0.001 0.000 0.249 235 V C 1.795 177.954 176.094 0.109 0.000 1.057 235 V CA 2.417 64.804 62.300 0.145 0.000 1.032 235 V CB -0.263 31.604 31.823 0.073 0.000 0.645 235 V HN 0.408 nan 8.190 nan 0.000 0.447 236 D N -1.545 118.922 120.400 0.112 0.000 2.178 236 D HA -0.221 4.418 4.640 -0.001 0.000 0.201 236 D C 1.776 178.139 176.300 0.105 0.000 0.980 236 D CA 1.587 55.634 54.000 0.078 0.000 0.842 236 D CB -0.183 40.659 40.800 0.070 0.000 0.948 236 D HN 0.730 nan 8.370 nan 0.000 0.472 237 W N 1.606 122.928 121.300 0.037 0.000 2.443 237 W HA 0.020 4.679 4.660 -0.002 0.000 0.296 237 W C 2.055 178.564 176.519 -0.015 0.000 1.202 237 W CA 0.571 57.936 57.345 0.034 0.000 1.312 237 W CB -0.364 29.180 29.460 0.140 0.000 1.120 237 W HN -0.189 nan 8.180 nan 0.000 0.536 238 I N 0.854 121.376 120.570 -0.080 0.000 2.127 238 I HA -0.390 3.779 4.170 -0.001 0.000 0.241 238 I C 2.515 178.333 176.117 -0.498 0.000 1.075 238 I CA 1.862 62.928 61.300 -0.390 0.000 1.334 238 I CB -0.776 37.183 38.000 -0.068 0.000 1.040 238 I HN 0.098 nan 8.210 nan 0.000 0.405 239 Q N 0.042 119.667 119.800 -0.292 0.000 2.124 239 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 239 Q C 1.966 177.777 176.000 -0.315 0.000 0.977 239 Q CA 1.604 57.240 55.803 -0.279 0.000 0.850 239 Q CB -0.239 28.409 28.738 -0.151 0.000 0.901 239 Q HN 0.517 nan 8.270 nan 0.000 0.429 240 D N 0.068 120.292 120.400 -0.293 0.000 2.092 240 D HA -0.145 4.495 4.640 -0.001 0.000 0.193 240 D C 1.540 177.631 176.300 -0.349 0.000 0.994 240 D CA 1.728 55.575 54.000 -0.254 0.000 0.828 240 D CB 0.230 40.922 40.800 -0.181 0.000 0.963 240 D HN 0.191 nan 8.370 nan 0.000 0.450 241 T N 0.951 115.158 114.554 -0.579 0.000 2.833 241 T HA -0.099 4.250 4.350 -0.001 0.000 0.269 241 T C 2.172 176.509 174.700 -0.606 0.000 1.054 241 T CA 0.699 62.443 62.100 -0.593 0.000 1.135 241 T CB -0.006 68.313 68.868 -0.916 0.000 0.869 241 T HN 0.226 nan 8.240 nan 0.000 0.466 242 I N 1.324 121.404 120.570 -0.816 0.000 2.162 242 I HA -0.042 4.128 4.170 -0.001 0.000 0.238 242 I C 2.849 178.769 176.117 -0.329 0.000 1.076 242 I CA 0.964 61.703 61.300 -0.935 0.000 1.353 242 I CB -0.485 36.879 38.000 -1.060 0.000 1.063 242 I HN 0.153 nan 8.210 nan 0.000 0.408 243 A N 0.480 123.145 122.820 -0.258 0.000 2.259 243 A HA 0.106 4.425 4.320 -0.001 0.000 0.212 243 A C 1.786 179.330 177.584 -0.067 0.000 1.178 243 A CA 1.527 53.491 52.037 -0.121 0.000 0.734 243 A CB -0.588 18.344 19.000 -0.112 0.000 0.774 243 A HN 0.481 nan 8.150 nan 0.000 0.481 244 A N -1.191 121.583 122.820 -0.076 0.000 2.609 244 A HA 0.420 4.739 4.320 -0.001 0.000 0.286 244 A C 0.287 177.894 177.584 0.038 0.000 1.138 244 A CA -0.430 51.593 52.037 -0.024 0.000 0.960 244 A CB 0.270 19.241 19.000 -0.050 0.000 1.208 244 A HN 0.385 nan 8.150 nan 0.000 0.541 245 N N 0.000 118.770 118.700 0.116 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.186 53.050 0.227 0.000 0.885 245 N CB 0.000 38.724 38.487 0.394 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667