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 2qqe_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGKLTVITGP MYSGKTTELL SFVEIYKLGK KKVAVFKPKX XXXXXXXXXX DATA SEQUENCE XXXXNGVEAH VIERPEEMRK YIEEDTRGVF IDEVQFFNPS LFEVVKDLLD DATA SEQUENCE RGIDVFCAGL DLTHKQNPFE TTALLLSLAD TVIKKKAVCH RCGEYNATLT DATA SEQUENCE LKVAXGEEEI DVGGQEKYIA VCRDCYNTLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.573 174.600 -0.045 0.000 1.055 2 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 2 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 3 G N 0.483 109.244 108.800 -0.066 0.000 2.539 3 G HA2 0.553 4.513 3.960 0.001 0.000 0.258 3 G HA3 0.553 4.513 3.960 0.001 0.000 0.258 3 G C -0.795 174.027 174.900 -0.129 0.000 1.202 3 G CA -0.594 44.451 45.100 -0.091 0.000 0.851 3 G HN 0.613 nan 8.290 nan 0.000 0.556 4 K N 0.065 120.362 120.400 -0.172 0.000 2.156 4 K HA 0.418 4.739 4.320 0.001 0.000 0.254 4 K C -1.024 175.366 176.600 -0.349 0.000 0.950 4 K CA -0.920 55.238 56.287 -0.214 0.000 0.849 4 K CB 2.516 34.908 32.500 -0.180 0.000 1.100 4 K HN 0.296 nan 8.250 nan 0.000 0.434 5 L N 1.160 122.196 121.223 -0.311 0.000 2.296 5 L HA 0.353 4.693 4.340 0.001 0.000 0.286 5 L C -0.749 175.907 176.870 -0.356 0.000 1.023 5 L CA 0.199 54.818 54.840 -0.370 0.000 0.812 5 L CB 1.525 43.432 42.059 -0.253 0.000 1.223 5 L HN 0.509 nan 8.230 nan 0.000 0.421 6 T N 4.618 118.874 114.554 -0.496 0.000 2.771 6 T HA 0.615 4.966 4.350 0.001 0.000 0.281 6 T C -0.590 174.000 174.700 -0.183 0.000 0.982 6 T CA -0.423 61.479 62.100 -0.330 0.000 0.978 6 T CB 1.399 70.011 68.868 -0.427 0.000 0.930 6 T HN 0.354 nan 8.240 nan 0.000 0.447 7 V N 4.725 124.591 119.914 -0.080 0.000 2.448 7 V HA 0.488 4.608 4.120 0.001 0.000 0.295 7 V C -0.232 175.881 176.094 0.032 0.000 1.025 7 V CA -0.866 61.423 62.300 -0.018 0.000 0.859 7 V CB 1.483 33.297 31.823 -0.014 0.000 0.988 7 V HN 0.803 nan 8.190 nan 0.000 0.431 8 I N 4.165 124.775 120.570 0.067 0.000 2.321 8 I HA 0.610 4.781 4.170 0.001 0.000 0.291 8 I C 0.233 176.381 176.117 0.052 0.000 0.998 8 I CA 0.271 61.628 61.300 0.094 0.000 1.227 8 I CB 1.773 39.868 38.000 0.159 0.000 1.368 8 I HN 0.672 nan 8.210 nan 0.000 0.466 9 T N 3.523 118.101 114.554 0.041 0.000 2.816 9 T HA 0.898 5.248 4.350 0.001 0.000 0.299 9 T C -0.674 174.034 174.700 0.013 0.000 1.230 9 T CA -0.164 61.943 62.100 0.013 0.000 1.007 9 T CB 1.928 70.801 68.868 0.008 0.000 1.289 9 T HN 0.996 nan 8.240 nan 0.000 0.508 10 G N 1.771 110.570 108.800 -0.003 0.000 2.356 10 G HA2 0.403 4.364 3.960 0.001 0.000 0.300 10 G HA3 0.403 4.364 3.960 0.001 0.000 0.300 10 G C -3.426 171.461 174.900 -0.022 0.000 1.331 10 G CA -0.544 44.556 45.100 -0.000 0.000 0.905 10 G HN 0.661 nan 8.290 nan 0.000 0.587 11 P HA 0.409 nan 4.420 nan 0.000 0.289 11 P C 0.387 177.606 177.300 -0.135 0.000 1.299 11 P CA -0.501 62.568 63.100 -0.051 0.000 0.766 11 P CB 0.559 32.258 31.700 -0.002 0.000 1.226 12 M N -1.240 118.188 119.600 -0.286 0.000 2.250 12 M HA 0.013 4.493 4.480 0.001 0.000 0.325 12 M C 0.060 176.085 176.300 -0.459 0.000 1.084 12 M CA 0.765 55.709 55.300 -0.593 0.000 1.161 12 M CB -0.721 31.207 32.600 -1.121 0.000 1.481 12 M HN 0.362 nan 8.290 nan 0.000 0.449 13 Y N -1.259 119.057 120.300 0.027 0.000 4.272 13 Y HA -0.220 4.331 4.550 0.001 0.000 0.232 13 Y C 1.156 177.093 175.900 0.063 0.000 1.149 13 Y CA 0.632 58.761 58.100 0.048 0.000 1.961 13 Y CB -3.155 35.345 38.460 0.068 0.000 1.611 13 Y HN 0.812 nan 8.280 nan 0.000 0.682 14 S N -1.496 114.283 115.700 0.131 0.000 2.575 14 S HA 0.529 5.000 4.470 0.001 0.000 0.237 14 S C 1.438 176.101 174.600 0.106 0.000 0.975 14 S CA 0.220 58.495 58.200 0.124 0.000 0.960 14 S CB 0.629 63.878 63.200 0.082 0.000 0.822 14 S HN 1.658 nan 8.310 nan 0.000 0.472 15 G N 2.166 111.024 108.800 0.097 0.000 2.273 15 G HA2 -0.308 3.652 3.960 0.001 0.000 0.280 15 G HA3 -0.308 3.652 3.960 0.001 0.000 0.280 15 G C 0.675 175.613 174.900 0.063 0.000 1.047 15 G CA 0.692 45.836 45.100 0.074 0.000 0.869 15 G HN 0.555 nan 8.290 nan 0.000 0.502 16 K N -0.993 119.439 120.400 0.054 0.000 2.062 16 K HA -0.042 4.279 4.320 0.001 0.000 0.205 16 K C 2.618 179.257 176.600 0.064 0.000 1.051 16 K CA 1.636 57.958 56.287 0.058 0.000 0.941 16 K CB -0.184 32.330 32.500 0.024 0.000 0.719 16 K HN 0.371 nan 8.250 nan 0.000 0.440 17 T N 0.892 115.471 114.554 0.042 0.000 2.777 17 T HA -0.104 4.247 4.350 0.001 0.000 0.266 17 T C 1.935 176.656 174.700 0.034 0.000 1.040 17 T CA 1.657 63.781 62.100 0.040 0.000 1.141 17 T CB -0.306 68.575 68.868 0.021 0.000 0.868 17 T HN 0.251 nan 8.240 nan 0.000 0.444 18 T N 1.647 116.215 114.554 0.024 0.000 2.708 18 T HA -0.137 4.214 4.350 0.001 0.000 0.266 18 T C 1.961 176.656 174.700 -0.009 0.000 1.037 18 T CA 1.618 63.718 62.100 0.000 0.000 1.146 18 T CB -0.320 68.546 68.868 -0.002 0.000 0.865 18 T HN 0.463 nan 8.240 nan 0.000 0.435 19 E N 0.927 121.142 120.200 0.026 0.000 2.070 19 E HA -0.157 4.193 4.350 0.001 0.000 0.197 19 E C 2.005 178.667 176.600 0.104 0.000 1.004 19 E CA 1.021 57.444 56.400 0.037 0.000 0.805 19 E CB -0.566 29.207 29.700 0.122 0.000 0.744 19 E HN 0.336 nan 8.360 nan 0.000 0.451 20 L N 0.113 121.451 121.223 0.192 0.000 2.083 20 L HA -0.083 4.257 4.340 0.001 0.000 0.209 20 L C 2.149 179.109 176.870 0.151 0.000 1.083 20 L CA 1.575 56.601 54.840 0.310 0.000 0.752 20 L CB -0.348 41.859 42.059 0.245 0.000 0.899 20 L HN 0.289 nan 8.230 nan 0.000 0.433 21 L N -1.179 120.045 121.223 0.002 0.000 2.191 21 L HA -0.177 4.163 4.340 0.001 0.000 0.212 21 L C 2.432 179.212 176.870 -0.149 0.000 1.103 21 L CA 1.110 55.886 54.840 -0.106 0.000 0.769 21 L CB -0.637 41.367 42.059 -0.092 0.000 0.908 21 L HN 0.284 nan 8.230 nan 0.000 0.438 22 S N 0.071 115.665 115.700 -0.177 0.000 2.387 22 S HA -0.177 4.293 4.470 0.001 0.000 0.230 22 S C 1.715 176.119 174.600 -0.326 0.000 1.035 22 S CA 1.486 59.511 58.200 -0.291 0.000 1.014 22 S CB -0.462 62.474 63.200 -0.440 0.000 0.836 22 S HN 0.275 nan 8.310 nan 0.000 0.466 23 F N 1.365 121.251 119.950 -0.108 0.000 2.234 23 F HA 0.024 4.551 4.527 0.001 0.000 0.296 23 F C 2.475 178.173 175.800 -0.169 0.000 1.089 23 F CA 0.100 58.004 58.000 -0.160 0.000 1.343 23 F CB -1.088 37.658 39.000 -0.422 0.000 1.040 23 F HN -0.021 nan 8.300 nan 0.000 0.498 24 V N 0.483 120.203 119.914 -0.323 0.000 2.282 24 V HA -0.351 3.769 4.120 0.001 0.000 0.249 24 V C 2.466 178.418 176.094 -0.236 0.000 1.057 24 V CA 2.341 64.202 62.300 -0.732 0.000 1.032 24 V CB -0.730 30.620 31.823 -0.787 0.000 0.645 24 V HN 0.425 nan 8.190 nan 0.000 0.447 25 E N 0.087 120.191 120.200 -0.160 0.000 2.097 25 E HA -0.271 4.079 4.350 0.001 0.000 0.196 25 E C 2.175 178.764 176.600 -0.018 0.000 1.000 25 E CA 2.110 58.458 56.400 -0.086 0.000 0.804 25 E CB -0.246 29.393 29.700 -0.101 0.000 0.740 25 E HN 0.640 nan 8.360 nan 0.000 0.454 26 I N -0.053 120.531 120.570 0.024 0.000 2.286 26 I HA -0.273 3.898 4.170 0.001 0.000 0.248 26 I C 1.954 178.083 176.117 0.021 0.000 1.115 26 I CA 1.177 62.491 61.300 0.024 0.000 1.392 26 I CB -0.260 37.776 38.000 0.060 0.000 1.065 26 I HN 0.177 nan 8.210 nan 0.000 0.418 27 Y N 0.779 121.097 120.300 0.031 0.000 2.337 27 Y HA -0.077 4.473 4.550 0.001 0.000 0.293 27 Y C 2.472 178.385 175.900 0.021 0.000 1.123 27 Y CA 0.960 59.102 58.100 0.071 0.000 1.201 27 Y CB -0.211 38.352 38.460 0.172 0.000 1.011 27 Y HN -0.018 nan 8.280 nan 0.000 0.545 28 K N 0.092 120.560 120.400 0.114 0.000 2.031 28 K HA -0.085 4.235 4.320 0.001 0.000 0.205 28 K C 1.907 178.518 176.600 0.018 0.000 1.049 28 K CA 1.134 57.444 56.287 0.038 0.000 0.939 28 K CB -0.528 31.960 32.500 -0.020 0.000 0.717 28 K HN 0.335 nan 8.250 nan 0.000 0.438 29 L N 0.153 121.378 121.223 0.002 0.000 2.191 29 L HA -0.090 4.250 4.340 0.001 0.000 0.212 29 L C 2.122 178.986 176.870 -0.011 0.000 1.103 29 L CA 1.110 55.944 54.840 -0.010 0.000 0.769 29 L CB -0.482 41.564 42.059 -0.022 0.000 0.908 29 L HN 0.244 nan 8.230 nan 0.000 0.438 30 G N -1.039 107.752 108.800 -0.015 0.000 3.181 30 G HA2 -0.005 3.955 3.960 0.001 0.000 0.219 30 G HA3 -0.005 3.955 3.960 0.001 0.000 0.219 30 G C 0.487 175.389 174.900 0.004 0.000 1.182 30 G CA -0.292 44.791 45.100 -0.029 0.000 0.791 30 G HN 0.251 nan 8.290 nan 0.000 0.537 31 K N -0.337 120.079 120.400 0.026 0.000 3.117 31 K HA -0.169 4.151 4.320 0.001 0.000 0.269 31 K C -0.222 176.420 176.600 0.069 0.000 1.098 31 K CA 0.949 57.259 56.287 0.039 0.000 0.785 31 K CB -2.188 30.327 32.500 0.025 0.000 1.242 31 K HN 0.546 nan 8.250 nan 0.000 0.491 32 K N 0.880 121.349 120.400 0.115 0.000 2.259 32 K HA 0.391 4.712 4.320 0.001 0.000 0.249 32 K C -0.008 176.701 176.600 0.182 0.000 0.942 32 K CA -1.189 55.202 56.287 0.173 0.000 0.816 32 K CB 1.873 34.544 32.500 0.284 0.000 1.155 32 K HN -0.058 nan 8.250 nan 0.000 0.428 33 K N 1.957 122.450 120.400 0.154 0.000 2.368 33 K HA 0.134 4.455 4.320 0.001 0.000 0.282 33 K C -0.591 176.102 176.600 0.155 0.000 1.035 33 K CA -0.336 56.027 56.287 0.126 0.000 0.973 33 K CB 0.523 33.085 32.500 0.102 0.000 0.957 33 K HN 0.495 nan 8.250 nan 0.000 0.474 34 V N 0.735 120.726 119.914 0.128 0.000 2.919 34 V HA 0.944 5.064 4.120 0.001 0.000 0.316 34 V C -0.773 175.384 176.094 0.106 0.000 1.077 34 V CA -0.763 61.635 62.300 0.163 0.000 0.977 34 V CB 1.637 33.543 31.823 0.139 0.000 1.039 34 V HN 0.859 nan 8.190 nan 0.000 0.441 35 A N 3.013 125.915 122.820 0.137 0.000 2.319 35 A HA 0.837 5.157 4.320 0.001 0.000 0.310 35 A C -0.738 176.773 177.584 -0.122 0.000 1.152 35 A CA -0.613 51.391 52.037 -0.055 0.000 0.783 35 A CB 1.451 20.459 19.000 0.013 0.000 1.184 35 A HN 1.319 nan 8.150 nan 0.000 0.474 36 V N 2.587 122.289 119.914 -0.353 0.000 2.435 36 V HA 0.656 4.776 4.120 0.001 0.000 0.290 36 V C -0.820 174.978 176.094 -0.494 0.000 1.030 36 V CA -0.238 61.917 62.300 -0.242 0.000 0.881 36 V CB 0.815 32.519 31.823 -0.200 0.000 0.983 36 V HN 0.727 nan 8.190 nan 0.000 0.445 37 F N 3.038 123.040 119.950 0.088 0.000 2.588 37 F HA 0.793 5.321 4.527 0.001 0.000 0.314 37 F C 0.048 175.948 175.800 0.168 0.000 1.069 37 F CA -0.866 57.189 58.000 0.093 0.000 0.931 37 F CB 2.269 41.309 39.000 0.066 0.000 1.260 37 F HN 0.484 nan 8.300 nan 0.000 0.465 38 K N 0.822 121.468 120.400 0.410 0.000 2.532 38 K HA 0.690 5.011 4.320 0.001 0.000 0.265 38 K C -3.440 173.358 176.600 0.330 0.000 0.948 38 K CA -2.146 54.335 56.287 0.324 0.000 0.842 38 K CB 2.438 35.026 32.500 0.147 0.000 1.392 38 K HN 0.122 nan 8.250 nan 0.000 0.436 39 P HA 0.123 nan 4.420 nan 0.000 0.276 39 P C -0.802 176.490 177.300 -0.014 0.000 1.252 39 P CA -0.567 62.418 63.100 -0.193 0.000 0.802 39 P CB 0.811 32.078 31.700 -0.722 0.000 1.035 57 G N -0.886 107.885 108.800 -0.049 0.000 2.719 57 G HA2 0.803 4.763 3.960 0.001 0.000 0.284 57 G HA3 0.803 4.763 3.960 0.001 0.000 0.284 57 G C 0.214 175.064 174.900 -0.084 0.000 1.488 57 G CA 0.451 45.513 45.100 -0.062 0.000 1.139 57 G HN 1.459 nan 8.290 nan 0.000 0.552 58 V N 0.340 120.188 119.914 -0.110 0.000 5.056 58 V HA 0.480 4.600 4.120 0.001 0.000 0.637 58 V C 0.407 176.407 176.094 -0.156 0.000 2.120 58 V CA 0.510 62.734 62.300 -0.127 0.000 2.849 58 V CB -0.882 30.850 31.823 -0.152 0.000 1.004 58 V HN 0.680 nan 8.190 nan 0.000 0.485 59 E N -0.292 119.806 120.200 -0.170 0.000 2.264 59 E HA -0.071 4.279 4.350 0.001 0.000 0.279 59 E C 0.052 176.413 176.600 -0.397 0.000 1.103 59 E CA 0.746 57.005 56.400 -0.234 0.000 0.812 59 E CB -1.507 28.067 29.700 -0.209 0.000 1.261 59 E HN 2.071 nan 8.360 nan 0.000 0.419 60 A N 2.088 124.726 122.820 -0.303 0.000 2.409 60 A HA 0.356 4.677 4.320 0.001 0.000 0.267 60 A C 0.313 177.679 177.584 -0.362 0.000 1.127 60 A CA -0.187 51.653 52.037 -0.329 0.000 0.795 60 A CB 0.209 19.130 19.000 -0.131 0.000 1.061 60 A HN 0.271 nan 8.150 nan 0.000 0.502 61 H N 1.760 120.661 119.070 -0.281 0.000 2.803 61 H HA 0.184 4.741 4.556 0.001 0.000 0.330 61 H C -0.179 175.125 175.328 -0.039 0.000 1.057 61 H CA 0.051 55.930 56.048 -0.283 0.000 1.458 61 H CB 0.580 29.890 29.762 -0.752 0.000 1.470 61 H HN 0.322 nan 8.280 nan 0.000 0.560 62 V N 6.377 126.360 119.914 0.116 0.000 2.406 62 V HA 0.229 4.349 4.120 0.001 0.000 0.272 62 V C 0.730 176.940 176.094 0.192 0.000 1.043 62 V CA -0.356 62.036 62.300 0.153 0.000 0.915 62 V CB 0.194 32.079 31.823 0.103 0.000 0.988 62 V HN 0.577 nan 8.190 nan 0.000 0.466 63 I N 0.779 121.505 120.570 0.260 0.000 2.769 63 I HA 0.619 4.790 4.170 0.001 0.000 0.298 63 I C 0.449 176.742 176.117 0.292 0.000 1.128 63 I CA -0.576 60.885 61.300 0.268 0.000 1.031 63 I CB 2.457 40.607 38.000 0.250 0.000 1.235 63 I HN 0.373 nan 8.210 nan 0.000 0.423 64 E N 2.737 123.064 120.200 0.213 0.000 2.110 64 E HA 0.215 4.565 4.350 0.001 0.000 0.193 64 E C 0.123 176.851 176.600 0.214 0.000 0.950 64 E CA 0.333 56.838 56.400 0.174 0.000 0.840 64 E CB 0.435 30.199 29.700 0.106 0.000 0.809 64 E HN 0.538 nan 8.360 nan 0.000 0.465 65 R N 0.944 121.539 120.500 0.159 0.000 2.474 65 R HA 0.180 4.521 4.340 0.001 0.000 0.295 65 R C -1.990 174.336 176.300 0.043 0.000 0.980 65 R CA -1.771 54.400 56.100 0.120 0.000 0.934 65 R CB 1.084 31.424 30.300 0.067 0.000 1.101 65 R HN -0.091 nan 8.270 nan 0.000 0.469 66 P HA -0.175 nan 4.420 nan 0.000 0.217 66 P C 0.081 177.259 177.300 -0.204 0.000 1.148 66 P CA 1.289 64.250 63.100 -0.232 0.000 0.828 66 P CB 0.314 31.895 31.700 -0.198 0.000 0.783 67 E N -0.293 119.846 120.200 -0.101 0.000 2.409 67 E HA -0.136 4.214 4.350 0.001 0.000 0.198 67 E C 1.443 178.006 176.600 -0.062 0.000 1.024 67 E CA 0.631 56.982 56.400 -0.082 0.000 0.861 67 E CB -0.768 28.906 29.700 -0.043 0.000 0.788 67 E HN 0.457 nan 8.360 nan 0.000 0.521 68 E N 0.169 120.347 120.200 -0.037 0.000 2.478 68 E HA -0.066 4.285 4.350 0.001 0.000 0.198 68 E C 1.533 178.174 176.600 0.068 0.000 1.046 68 E CA 0.455 56.878 56.400 0.037 0.000 0.870 68 E CB -0.084 29.682 29.700 0.110 0.000 0.818 68 E HN 0.391 nan 8.360 nan 0.000 0.527 69 M N -0.015 119.506 119.600 -0.131 0.000 2.156 69 M HA -0.110 4.370 4.480 0.001 0.000 0.264 69 M C 2.118 178.421 176.300 0.006 0.000 1.067 69 M CA 1.318 56.448 55.300 -0.284 0.000 1.131 69 M CB -0.141 32.039 32.600 -0.699 0.000 1.368 69 M HN -0.011 nan 8.290 nan 0.000 0.416 70 R N 0.567 121.041 120.500 -0.044 0.000 2.119 70 R HA -0.171 4.169 4.340 0.001 0.000 0.246 70 R C 2.139 178.433 176.300 -0.010 0.000 1.146 70 R CA 1.312 57.400 56.100 -0.020 0.000 0.962 70 R CB -0.443 29.829 30.300 -0.045 0.000 0.863 70 R HN 0.274 nan 8.270 nan 0.000 0.442 71 K N -0.200 120.161 120.400 -0.065 0.000 2.160 71 K HA -0.179 4.142 4.320 0.001 0.000 0.206 71 K C 1.569 178.000 176.600 -0.282 0.000 1.047 71 K CA 1.594 57.741 56.287 -0.233 0.000 0.930 71 K CB -0.212 32.034 32.500 -0.423 0.000 0.720 71 K HN 0.401 nan 8.250 nan 0.000 0.450 72 Y N -0.184 120.142 120.300 0.043 0.000 2.457 72 Y HA 0.263 4.813 4.550 0.000 0.000 0.263 72 Y C 0.654 176.617 175.900 0.105 0.000 1.164 72 Y CA -0.327 57.786 58.100 0.022 0.000 1.274 72 Y CB 0.299 38.762 38.460 0.004 0.000 1.097 72 Y HN -0.149 nan 8.280 nan 0.000 0.523 73 I N 0.963 121.669 120.570 0.227 0.000 2.330 73 I HA 0.200 4.370 4.170 0.001 0.000 0.286 73 I C -0.228 175.944 176.117 0.090 0.000 1.025 73 I CA -0.465 60.941 61.300 0.176 0.000 1.197 73 I CB 0.981 39.080 38.000 0.163 0.000 1.358 73 I HN 0.008 nan 8.210 nan 0.000 0.467 74 E N 3.325 123.575 120.200 0.084 0.000 2.322 74 E HA 0.106 4.457 4.350 0.001 0.000 0.257 74 E C 0.785 177.413 176.600 0.047 0.000 1.155 74 E CA -0.267 56.165 56.400 0.053 0.000 0.936 74 E CB 0.729 30.461 29.700 0.053 0.000 1.130 74 E HN 0.388 nan 8.360 nan 0.000 0.465 75 E N 0.628 120.849 120.200 0.034 0.000 2.268 75 E HA -0.150 4.200 4.350 0.001 0.000 0.195 75 E C 0.406 177.029 176.600 0.039 0.000 0.995 75 E CA 1.219 57.636 56.400 0.030 0.000 0.836 75 E CB 0.071 29.784 29.700 0.021 0.000 0.763 75 E HN 0.486 nan 8.360 nan 0.000 0.491 76 D N -1.354 119.074 120.400 0.048 0.000 2.342 76 D HA -0.011 4.630 4.640 0.001 0.000 0.221 76 D C -0.281 176.066 176.300 0.078 0.000 1.101 76 D CA -0.055 53.980 54.000 0.058 0.000 0.837 76 D CB -0.396 40.436 40.800 0.054 0.000 0.938 76 D HN -0.169 nan 8.370 nan 0.000 0.508 77 T N 1.438 116.040 114.554 0.080 0.000 2.817 77 T HA 0.119 4.470 4.350 0.001 0.000 0.295 77 T C 1.138 175.895 174.700 0.095 0.000 0.958 77 T CA -0.206 61.952 62.100 0.097 0.000 1.157 77 T CB 1.440 70.369 68.868 0.101 0.000 0.898 77 T HN 0.012 nan 8.240 nan 0.000 0.536 78 R N 1.814 122.393 120.500 0.131 0.000 2.344 78 R HA 0.270 4.611 4.340 0.001 0.000 0.209 78 R C 0.985 177.352 176.300 0.111 0.000 0.886 78 R CA 0.029 56.231 56.100 0.170 0.000 1.040 78 R CB 0.795 31.269 30.300 0.290 0.000 1.114 78 R HN 0.688 nan 8.270 nan 0.000 0.547 79 G N 0.139 108.927 108.800 -0.020 0.000 2.682 79 G HA2 0.509 4.469 3.960 0.001 0.000 0.300 79 G HA3 0.509 4.469 3.960 0.001 0.000 0.300 79 G C -1.514 173.269 174.900 -0.195 0.000 1.391 79 G CA -0.245 44.657 45.100 -0.330 0.000 0.990 79 G HN -0.096 nan 8.290 nan 0.000 0.501 80 V N 1.729 121.414 119.914 -0.381 0.000 2.483 80 V HA 0.612 4.732 4.120 0.001 0.000 0.297 80 V C -1.189 174.744 176.094 -0.267 0.000 1.027 80 V CA -0.609 61.647 62.300 -0.073 0.000 0.855 80 V CB 1.286 33.125 31.823 0.026 0.000 0.995 80 V HN 0.612 nan 8.190 nan 0.000 0.424 81 F N 5.465 125.504 119.950 0.148 0.000 2.493 81 F HA 0.691 5.219 4.527 0.002 0.000 0.329 81 F C -0.062 175.851 175.800 0.189 0.000 1.126 81 F CA -0.619 57.465 58.000 0.140 0.000 0.937 81 F CB 1.775 40.801 39.000 0.044 0.000 1.146 81 F HN 0.221 nan 8.300 nan 0.000 0.442 82 I N 2.614 123.366 120.570 0.303 0.000 2.439 82 I HA 0.267 4.438 4.170 0.001 0.000 0.283 82 I C -0.853 175.414 176.117 0.250 0.000 1.023 82 I CA -0.620 60.851 61.300 0.285 0.000 1.100 82 I CB 1.480 39.576 38.000 0.160 0.000 1.238 82 I HN 0.438 nan 8.210 nan 0.000 0.445 83 D N 5.468 126.015 120.400 0.244 0.000 2.312 83 D HA 0.167 4.808 4.640 0.001 0.000 0.248 83 D C 0.328 176.682 176.300 0.090 0.000 1.086 83 D CA 0.325 54.409 54.000 0.139 0.000 0.948 83 D CB 0.930 41.785 40.800 0.091 0.000 1.162 83 D HN 0.458 nan 8.370 nan 0.000 0.446 84 E N 0.907 121.073 120.200 -0.058 0.000 2.238 84 E HA -0.166 4.184 4.350 0.001 0.000 0.219 84 E C 1.415 177.862 176.600 -0.255 0.000 1.275 84 E CA 0.618 56.859 56.400 -0.265 0.000 0.714 84 E CB -2.084 27.409 29.700 -0.346 0.000 1.154 84 E HN 0.419 nan 8.360 nan 0.000 0.363 85 V N -1.134 118.749 119.914 -0.050 0.000 2.794 85 V HA -0.343 3.777 4.120 0.001 0.000 0.260 85 V C 2.560 178.629 176.094 -0.040 0.000 1.103 85 V CA 2.185 64.561 62.300 0.127 0.000 1.125 85 V CB -0.721 31.179 31.823 0.127 0.000 0.702 85 V HN 0.447 nan 8.190 nan 0.000 0.494 86 Q N -0.195 119.385 119.800 -0.367 0.000 2.291 86 Q HA -0.171 4.169 4.340 0.001 0.000 0.206 86 Q C 1.790 177.688 176.000 -0.171 0.000 0.976 86 Q CA 1.710 57.213 55.803 -0.501 0.000 0.875 86 Q CB -0.638 27.260 28.738 -1.400 0.000 0.927 86 Q HN 0.588 nan 8.270 nan 0.000 0.450 87 F N -0.071 119.709 119.950 -0.283 0.000 2.743 87 F HA 0.292 4.819 4.527 0.000 0.000 0.297 87 F C 0.463 176.108 175.800 -0.258 0.000 1.131 87 F CA -1.203 56.636 58.000 -0.269 0.000 1.426 87 F CB -0.240 38.534 39.000 -0.377 0.000 1.116 87 F HN -0.144 nan 8.300 nan 0.000 0.583 88 F N 0.653 120.695 119.950 0.154 0.000 2.389 88 F HA 0.176 4.703 4.527 0.000 0.000 0.337 88 F C 1.172 177.024 175.800 0.087 0.000 1.112 88 F CA -1.034 57.024 58.000 0.096 0.000 1.192 88 F CB -0.013 39.016 39.000 0.050 0.000 1.185 88 F HN -0.230 nan 8.300 nan 0.000 0.552 89 N N 3.620 122.504 118.700 0.306 0.000 2.356 89 N HA -0.052 4.689 4.740 0.001 0.000 0.252 89 N C -1.744 173.864 175.510 0.164 0.000 1.241 89 N CA -0.722 52.439 53.050 0.186 0.000 0.861 89 N CB 0.994 39.568 38.487 0.144 0.000 1.075 89 N HN 0.207 nan 8.380 nan 0.000 0.461 90 P HA -0.108 nan 4.420 nan 0.000 0.223 90 P C 1.124 178.494 177.300 0.117 0.000 1.144 90 P CA 0.976 64.141 63.100 0.108 0.000 0.783 90 P CB 0.040 31.778 31.700 0.063 0.000 0.771 91 S N -1.011 114.745 115.700 0.093 0.000 2.537 91 S HA -0.122 4.348 4.470 0.001 0.000 0.240 91 S C 1.747 176.377 174.600 0.050 0.000 0.981 91 S CA 0.427 58.672 58.200 0.076 0.000 0.948 91 S CB -1.327 61.900 63.200 0.045 0.000 0.759 91 S HN -0.008 nan 8.310 nan 0.000 0.531 92 L N 0.877 122.127 121.223 0.045 0.000 2.127 92 L HA 0.066 4.406 4.340 0.001 0.000 0.211 92 L C 1.941 178.820 176.870 0.015 0.000 1.089 92 L CA 1.523 56.349 54.840 -0.025 0.000 0.757 92 L CB -1.214 40.832 42.059 -0.022 0.000 0.899 92 L HN 0.432 nan 8.230 nan 0.000 0.434 93 F N 0.328 120.250 119.950 -0.047 0.000 2.095 93 F HA -0.234 4.293 4.527 0.001 0.000 0.298 93 F C 2.395 178.162 175.800 -0.055 0.000 1.104 93 F CA 1.991 59.964 58.000 -0.045 0.000 1.232 93 F CB -0.151 38.834 39.000 -0.024 0.000 0.987 93 F HN 0.134 nan 8.300 nan 0.000 0.475 94 E N 0.128 120.328 120.200 -0.000 0.000 2.106 94 E HA -0.118 4.232 4.350 0.001 0.000 0.192 94 E C 2.531 179.042 176.600 -0.148 0.000 0.984 94 E CA 1.277 57.615 56.400 -0.103 0.000 0.806 94 E CB -0.770 28.943 29.700 0.022 0.000 0.750 94 E HN 0.351 nan 8.360 nan 0.000 0.458 95 V N 0.872 120.713 119.914 -0.122 0.000 2.407 95 V HA -0.200 3.921 4.120 0.001 0.000 0.248 95 V C 2.497 178.482 176.094 -0.183 0.000 1.055 95 V CA 1.209 63.422 62.300 -0.147 0.000 1.049 95 V CB -0.459 31.264 31.823 -0.166 0.000 0.662 95 V HN 0.061 nan 8.190 nan 0.000 0.455 96 V N -0.403 119.382 119.914 -0.215 0.000 2.379 96 V HA -0.220 3.901 4.120 0.001 0.000 0.245 96 V C 2.435 178.378 176.094 -0.252 0.000 1.044 96 V CA 2.027 64.189 62.300 -0.230 0.000 1.036 96 V CB -0.580 31.108 31.823 -0.226 0.000 0.664 96 V HN 0.514 nan 8.190 nan 0.000 0.453 97 K N 0.174 120.376 120.400 -0.329 0.000 2.074 97 K HA -0.318 4.003 4.320 0.001 0.000 0.209 97 K C 1.924 178.404 176.600 -0.199 0.000 1.048 97 K CA 2.383 58.485 56.287 -0.309 0.000 0.926 97 K CB -0.298 31.966 32.500 -0.394 0.000 0.713 97 K HN 0.567 nan 8.250 nan 0.000 0.444 98 D N 0.216 120.514 120.400 -0.170 0.000 2.117 98 D HA -0.142 4.498 4.640 0.001 0.000 0.198 98 D C 1.987 178.222 176.300 -0.107 0.000 0.982 98 D CA 1.076 55.004 54.000 -0.120 0.000 0.828 98 D CB 0.010 40.748 40.800 -0.102 0.000 0.967 98 D HN 0.227 nan 8.370 nan 0.000 0.464 99 L N -0.097 121.052 121.223 -0.122 0.000 2.017 99 L HA -0.131 4.210 4.340 0.001 0.000 0.208 99 L C 2.684 179.490 176.870 -0.107 0.000 1.073 99 L CA 0.685 55.462 54.840 -0.105 0.000 0.745 99 L CB -0.526 41.461 42.059 -0.120 0.000 0.894 99 L HN 0.179 nan 8.230 nan 0.000 0.432 100 L N -0.316 120.825 121.223 -0.136 0.000 2.012 100 L HA -0.257 4.084 4.340 0.001 0.000 0.210 100 L C 2.257 179.068 176.870 -0.098 0.000 1.073 100 L CA 1.299 56.060 54.840 -0.132 0.000 0.748 100 L CB -0.767 41.196 42.059 -0.160 0.000 0.891 100 L HN 0.309 nan 8.230 nan 0.000 0.431 101 D N -0.009 120.334 120.400 -0.096 0.000 2.218 101 D HA -0.142 4.498 4.640 0.001 0.000 0.204 101 D C 2.133 178.400 176.300 -0.055 0.000 0.976 101 D CA 1.060 55.017 54.000 -0.072 0.000 0.853 101 D CB -0.095 40.661 40.800 -0.073 0.000 0.939 101 D HN 0.313 nan 8.370 nan 0.000 0.481 102 R N -0.671 119.796 120.500 -0.055 0.000 2.317 102 R HA 0.212 4.553 4.340 0.001 0.000 0.208 102 R C 1.124 177.408 176.300 -0.027 0.000 0.914 102 R CA 0.508 56.586 56.100 -0.037 0.000 1.060 102 R CB 0.563 30.842 30.300 -0.035 0.000 1.015 102 R HN 0.110 nan 8.270 nan 0.000 0.498 103 G N 1.549 110.328 108.800 -0.036 0.000 2.132 103 G HA2 -0.249 3.711 3.960 0.001 0.000 0.234 103 G HA3 -0.249 3.711 3.960 0.001 0.000 0.234 103 G C 0.028 174.920 174.900 -0.013 0.000 0.989 103 G CA -0.351 44.736 45.100 -0.022 0.000 0.676 103 G HN 0.214 nan 8.290 nan 0.000 0.522 104 I N 1.928 122.476 120.570 -0.037 0.000 2.315 104 I HA 0.280 4.450 4.170 0.001 0.000 0.291 104 I C -0.125 175.931 176.117 -0.102 0.000 1.006 104 I CA -0.860 60.416 61.300 -0.040 0.000 1.265 104 I CB 0.911 38.884 38.000 -0.045 0.000 1.387 104 I HN -0.005 nan 8.210 nan 0.000 0.475 105 D N 6.265 126.609 120.400 -0.095 0.000 2.372 105 D HA 0.282 4.922 4.640 0.001 0.000 0.243 105 D C -0.365 175.685 176.300 -0.417 0.000 1.121 105 D CA 0.053 53.908 54.000 -0.241 0.000 0.898 105 D CB 2.097 42.837 40.800 -0.100 0.000 1.202 105 D HN 0.071 nan 8.370 nan 0.000 0.428 106 V N 2.171 121.715 119.914 -0.616 0.000 2.588 106 V HA 0.407 4.528 4.120 0.001 0.000 0.304 106 V C -0.656 174.959 176.094 -0.799 0.000 1.042 106 V CA -0.843 61.134 62.300 -0.540 0.000 0.877 106 V CB 1.331 32.954 31.823 -0.333 0.000 0.996 106 V HN 0.331 nan 8.190 nan 0.000 0.425 107 F N 2.408 122.063 119.950 -0.491 0.000 2.482 107 F HA 0.680 5.208 4.527 0.001 0.000 0.331 107 F C 0.145 175.867 175.800 -0.129 0.000 1.115 107 F CA -0.476 57.326 58.000 -0.330 0.000 0.955 107 F CB 1.728 40.527 39.000 -0.335 0.000 1.136 107 F HN 0.375 nan 8.300 nan 0.000 0.452 108 C N 2.414 121.749 119.300 0.058 0.000 2.563 108 C HA 0.927 5.388 4.460 0.001 0.000 0.314 108 C C -0.271 174.774 174.990 0.093 0.000 1.199 108 C CA -0.750 58.312 59.018 0.073 0.000 1.564 108 C CB 1.083 28.831 27.740 0.014 0.000 2.173 108 C HN 0.942 nan 8.230 nan 0.000 0.485 109 A N 1.927 124.803 122.820 0.094 0.000 2.393 109 A HA 1.004 5.325 4.320 0.001 0.000 0.306 109 A C -0.305 177.272 177.584 -0.012 0.000 1.050 109 A CA 0.039 52.110 52.037 0.058 0.000 0.724 109 A CB 1.340 20.390 19.000 0.083 0.000 1.248 109 A HN 1.506 nan 8.150 nan 0.000 0.424 110 G N 0.199 108.963 108.800 -0.060 0.000 2.576 110 G HA2 0.523 4.483 3.960 0.001 0.000 0.290 110 G HA3 0.523 4.483 3.960 0.001 0.000 0.290 110 G C -1.331 173.461 174.900 -0.179 0.000 1.442 110 G CA -0.842 44.157 45.100 -0.169 0.000 0.792 110 G HN 0.735 nan 8.290 nan 0.000 0.491 111 L N 1.187 122.223 121.223 -0.311 0.000 2.416 111 L HA 0.214 4.554 4.340 0.001 0.000 0.272 111 L C 1.108 177.946 176.870 -0.053 0.000 1.161 111 L CA -0.666 54.044 54.840 -0.217 0.000 0.845 111 L CB 1.051 42.919 42.059 -0.317 0.000 1.119 111 L HN 0.809 nan 8.230 nan 0.000 0.464 112 D N 2.705 123.140 120.400 0.058 0.000 2.162 112 D HA 0.032 4.672 4.640 0.001 0.000 0.205 112 D C 0.338 176.765 176.300 0.211 0.000 0.964 112 D CA 0.857 54.927 54.000 0.117 0.000 0.847 112 D CB 0.095 40.925 40.800 0.049 0.000 0.988 112 D HN 0.246 nan 8.370 nan 0.000 0.480 113 L N 0.320 121.662 121.223 0.199 0.000 2.354 113 L HA 0.434 4.775 4.340 0.001 0.000 0.264 113 L C 0.508 177.441 176.870 0.106 0.000 1.008 113 L CA -1.087 53.803 54.840 0.083 0.000 0.819 113 L CB 2.179 44.234 42.059 -0.007 0.000 1.339 113 L HN -0.082 nan 8.230 nan 0.000 0.420 114 T N -3.838 110.561 114.554 -0.258 0.000 2.732 114 T HA 0.053 4.403 4.350 0.001 0.000 0.287 114 T C 1.320 176.027 174.700 0.012 0.000 0.993 114 T CA 0.012 61.977 62.100 -0.225 0.000 0.966 114 T CB 0.380 68.940 68.868 -0.513 0.000 1.047 114 T HN 0.819 nan 8.240 nan 0.000 0.527 115 H N 0.161 119.314 119.070 0.138 0.000 2.489 115 H HA 0.017 4.573 4.556 0.001 0.000 0.295 115 H C 1.077 176.551 175.328 0.244 0.000 1.082 115 H CA 1.205 57.393 56.048 0.234 0.000 1.295 115 H CB -0.170 29.785 29.762 0.322 0.000 1.380 115 H HN 0.605 nan 8.280 nan 0.000 0.548 116 K N 0.564 120.780 120.400 -0.306 0.000 2.437 116 K HA 0.052 4.373 4.320 0.001 0.000 0.198 116 K C 0.224 176.780 176.600 -0.075 0.000 1.024 116 K CA 0.006 56.215 56.287 -0.129 0.000 1.148 116 K CB 0.447 32.788 32.500 -0.264 0.000 0.860 116 K HN 0.271 nan 8.250 nan 0.000 0.515 117 Q N -0.283 119.461 119.800 -0.094 0.000 2.494 117 Q HA -0.237 4.103 4.340 0.001 0.000 0.266 117 Q C -1.102 174.808 176.000 -0.150 0.000 1.053 117 Q CA 0.385 56.099 55.803 -0.147 0.000 1.029 117 Q CB -1.878 26.725 28.738 -0.225 0.000 1.423 117 Q HN 0.485 nan 8.270 nan 0.000 0.516 118 N N 1.768 120.352 118.700 -0.192 0.000 2.524 118 N HA 0.296 5.037 4.740 0.001 0.000 0.283 118 N C -2.449 172.924 175.510 -0.227 0.000 1.142 118 N CA -1.336 51.594 53.050 -0.199 0.000 0.984 118 N CB 0.813 39.164 38.487 -0.227 0.000 1.155 118 N HN -0.027 nan 8.380 nan 0.000 0.467 119 P HA 0.075 nan 4.420 nan 0.000 0.274 119 P C -0.982 176.228 177.300 -0.150 0.000 1.231 119 P CA 0.009 63.048 63.100 -0.102 0.000 0.790 119 P CB 0.467 32.142 31.700 -0.043 0.000 0.951 120 F N 0.990 120.927 119.950 -0.021 0.000 2.445 120 F HA 0.125 4.653 4.527 0.001 0.000 0.359 120 F C 2.016 177.814 175.800 -0.003 0.000 1.101 120 F CA 0.221 58.218 58.000 -0.006 0.000 1.177 120 F CB 0.650 39.641 39.000 -0.014 0.000 1.110 120 F HN 0.468 nan 8.300 nan 0.000 0.522 121 E N 1.394 121.705 120.200 0.185 0.000 2.152 121 E HA -0.144 4.206 4.350 0.001 0.000 0.192 121 E C 1.380 178.036 176.600 0.093 0.000 0.983 121 E CA 1.553 58.006 56.400 0.089 0.000 0.818 121 E CB 0.196 29.927 29.700 0.052 0.000 0.758 121 E HN 0.735 nan 8.360 nan 0.000 0.467 122 T N 0.053 114.692 114.554 0.143 0.000 2.857 122 T HA -0.087 4.263 4.350 0.001 0.000 0.266 122 T C 1.808 176.574 174.700 0.109 0.000 1.048 122 T CA 1.561 63.737 62.100 0.126 0.000 1.139 122 T CB -0.339 68.626 68.868 0.162 0.000 0.874 122 T HN 0.229 nan 8.240 nan 0.000 0.455 123 T N 2.160 116.777 114.554 0.105 0.000 2.746 123 T HA -0.030 4.321 4.350 0.001 0.000 0.267 123 T C 2.417 177.159 174.700 0.069 0.000 1.039 123 T CA 1.167 63.311 62.100 0.074 0.000 1.142 123 T CB -0.524 68.382 68.868 0.063 0.000 0.866 123 T HN 0.419 nan 8.240 nan 0.000 0.444 124 A N 1.250 124.112 122.820 0.069 0.000 1.933 124 A HA 0.032 4.352 4.320 0.001 0.000 0.218 124 A C 2.317 179.909 177.584 0.014 0.000 1.175 124 A CA 1.098 53.154 52.037 0.033 0.000 0.628 124 A CB -0.809 18.200 19.000 0.015 0.000 0.814 124 A HN 0.471 nan 8.150 nan 0.000 0.444 125 L N -0.792 120.432 121.223 0.003 0.000 2.046 125 L HA -0.178 4.163 4.340 0.001 0.000 0.208 125 L C 2.563 179.539 176.870 0.176 0.000 1.077 125 L CA 1.146 55.958 54.840 -0.048 0.000 0.747 125 L CB -0.614 41.357 42.059 -0.147 0.000 0.896 125 L HN 0.373 nan 8.230 nan 0.000 0.432 126 L N -0.628 120.704 121.223 0.182 0.000 2.056 126 L HA -0.208 4.133 4.340 0.001 0.000 0.207 126 L C 2.562 179.484 176.870 0.087 0.000 1.078 126 L CA 0.908 55.841 54.840 0.155 0.000 0.749 126 L CB -0.457 41.653 42.059 0.085 0.000 0.901 126 L HN 0.247 nan 8.230 nan 0.000 0.433 127 L N -0.054 121.206 121.223 0.061 0.000 2.051 127 L HA -0.282 4.058 4.340 0.001 0.000 0.214 127 L C 2.869 179.765 176.870 0.044 0.000 1.076 127 L CA 1.940 56.802 54.840 0.037 0.000 0.758 127 L CB -0.698 41.377 42.059 0.027 0.000 0.890 127 L HN 0.469 nan 8.230 nan 0.000 0.433 128 S N -0.595 115.146 115.700 0.067 0.000 2.428 128 S HA -0.141 4.330 4.470 0.001 0.000 0.230 128 S C 1.784 176.445 174.600 0.102 0.000 1.014 128 S CA 0.644 58.886 58.200 0.071 0.000 0.957 128 S CB -0.290 62.940 63.200 0.050 0.000 0.784 128 S HN 0.307 nan 8.310 nan 0.000 0.499 129 L N 1.729 123.037 121.223 0.143 0.000 2.375 129 L HA 0.496 4.837 4.340 0.001 0.000 0.215 129 L C 1.201 178.062 176.870 -0.015 0.000 1.108 129 L CA 0.300 55.185 54.840 0.075 0.000 0.830 129 L CB -0.919 41.160 42.059 0.032 0.000 0.959 129 L HN 0.383 nan 8.230 nan 0.000 0.457 130 A N -0.383 122.428 122.820 -0.015 0.000 2.498 130 A HA 0.072 4.393 4.320 0.001 0.000 0.239 130 A C 0.786 178.335 177.584 -0.057 0.000 1.068 130 A CA 0.433 52.436 52.037 -0.057 0.000 0.766 130 A CB -0.036 18.938 19.000 -0.043 0.000 1.003 130 A HN 0.490 nan 8.150 nan 0.000 0.497 131 D N -0.224 120.123 120.400 -0.088 0.000 2.216 131 D HA 0.095 4.736 4.640 0.001 0.000 0.208 131 D C 0.197 176.465 176.300 -0.053 0.000 0.960 131 D CA 1.688 55.645 54.000 -0.072 0.000 0.861 131 D CB 0.174 40.918 40.800 -0.094 0.000 0.985 131 D HN 0.522 nan 8.370 nan 0.000 0.493 132 T N 0.133 114.647 114.554 -0.067 0.000 2.886 132 T HA 0.589 4.939 4.350 0.001 0.000 0.292 132 T C -0.812 173.873 174.700 -0.025 0.000 1.012 132 T CA -0.712 61.368 62.100 -0.033 0.000 0.982 132 T CB 2.676 71.530 68.868 -0.024 0.000 1.018 132 T HN -0.312 nan 8.240 nan 0.000 0.451 133 V N 3.658 123.575 119.914 0.005 0.000 2.540 133 V HA 0.544 4.664 4.120 0.001 0.000 0.302 133 V C -0.635 175.485 176.094 0.043 0.000 1.035 133 V CA -0.819 61.491 62.300 0.016 0.000 0.873 133 V CB 1.733 33.563 31.823 0.012 0.000 0.992 133 V HN 0.806 nan 8.190 nan 0.000 0.428 134 I N 5.296 125.903 120.570 0.063 0.000 2.354 134 I HA 0.420 4.590 4.170 0.001 0.000 0.286 134 I C -0.013 176.145 176.117 0.069 0.000 1.007 134 I CA -0.574 60.780 61.300 0.089 0.000 1.167 134 I CB 1.221 39.312 38.000 0.153 0.000 1.320 134 I HN 0.341 nan 8.210 nan 0.000 0.458 135 K N 6.658 127.088 120.400 0.051 0.000 2.227 135 K HA 0.428 4.749 4.320 0.001 0.000 0.280 135 K C -0.505 176.119 176.600 0.040 0.000 1.041 135 K CA -0.693 55.615 56.287 0.035 0.000 0.905 135 K CB 1.571 34.080 32.500 0.016 0.000 1.068 135 K HN 0.364 nan 8.250 nan 0.000 0.470 136 K N 2.870 123.296 120.400 0.044 0.000 2.164 136 K HA 0.368 4.689 4.320 0.001 0.000 0.258 136 K C -0.012 176.613 176.600 0.042 0.000 0.951 136 K CA -0.665 55.659 56.287 0.061 0.000 0.844 136 K CB 2.062 34.611 32.500 0.082 0.000 1.099 136 K HN 0.356 nan 8.250 nan 0.000 0.435 137 K N 0.750 121.178 120.400 0.046 0.000 2.123 137 K HA 0.624 4.945 4.320 0.001 0.000 0.248 137 K C -0.446 176.259 176.600 0.174 0.000 0.969 137 K CA -0.667 55.627 56.287 0.012 0.000 0.882 137 K CB 1.843 34.181 32.500 -0.271 0.000 1.080 137 K HN 0.695 nan 8.250 nan 0.000 0.441 138 A N 1.185 124.104 122.820 0.164 0.000 2.346 138 A HA 0.533 4.854 4.320 0.001 0.000 0.313 138 A C -0.730 177.014 177.584 0.267 0.000 1.140 138 A CA -0.718 51.460 52.037 0.234 0.000 0.826 138 A CB 1.072 20.200 19.000 0.214 0.000 1.332 138 A HN 0.413 nan 8.150 nan 0.000 0.457 139 V N 0.395 120.461 119.914 0.253 0.000 2.555 139 V HA 0.145 4.266 4.120 0.001 0.000 0.286 139 V C 0.621 176.829 176.094 0.191 0.000 1.044 139 V CA -0.364 62.063 62.300 0.213 0.000 1.026 139 V CB 0.803 32.712 31.823 0.143 0.000 0.981 139 V HN 0.931 nan 8.190 nan 0.000 0.480 140 C N 6.013 125.410 119.300 0.160 0.000 2.629 140 C HA 0.124 4.584 4.460 0.001 0.000 0.410 140 C C 1.946 177.029 174.990 0.154 0.000 1.339 140 C CA -0.300 58.812 59.018 0.157 0.000 1.810 140 C CB -0.880 26.932 27.740 0.120 0.000 2.549 140 C HN 1.058 nan 8.230 nan 0.000 0.589 141 H N 4.268 123.397 119.070 0.099 0.000 2.395 141 H HA -0.058 4.498 4.556 0.001 0.000 0.299 141 H C 2.284 177.644 175.328 0.053 0.000 1.070 141 H CA 2.197 58.289 56.048 0.074 0.000 1.356 141 H CB 0.085 29.898 29.762 0.085 0.000 1.401 141 H HN 0.829 nan 8.280 nan 0.000 0.524 142 R N 0.256 120.818 120.500 0.104 0.000 2.052 142 R HA -0.073 4.267 4.340 0.001 0.000 0.224 142 R C 2.824 179.126 176.300 0.005 0.000 1.149 142 R CA 1.588 57.712 56.100 0.041 0.000 0.962 142 R CB -0.408 29.947 30.300 0.091 0.000 0.856 142 R HN 0.444 nan 8.270 nan 0.000 0.433 143 C N -1.507 117.815 119.300 0.036 0.000 2.533 143 C HA 0.465 4.926 4.460 0.001 0.000 0.272 143 C C 1.609 176.613 174.990 0.023 0.000 1.371 143 C CA 0.056 59.091 59.018 0.028 0.000 1.758 143 C CB -0.212 27.554 27.740 0.043 0.000 1.972 143 C HN 0.735 nan 8.230 nan 0.000 0.522 144 G N 0.719 109.536 108.800 0.029 0.000 2.162 144 G HA2 -0.173 3.787 3.960 0.001 0.000 0.260 144 G HA3 -0.173 3.787 3.960 0.001 0.000 0.260 144 G C -0.244 174.693 174.900 0.062 0.000 0.976 144 G CA 0.538 45.656 45.100 0.030 0.000 0.655 144 G HN 0.650 nan 8.290 nan 0.000 0.533 145 E N -0.855 119.393 120.200 0.079 0.000 2.349 145 E HA 0.338 4.688 4.350 0.001 0.000 0.262 145 E C -0.099 176.605 176.600 0.172 0.000 1.088 145 E CA -0.955 55.509 56.400 0.107 0.000 0.899 145 E CB 0.534 30.283 29.700 0.082 0.000 1.044 145 E HN 0.202 nan 8.360 nan 0.000 0.420 146 Y N 4.022 124.343 120.300 0.034 0.000 2.623 146 Y HA 0.087 4.638 4.550 0.001 0.000 0.341 146 Y C 0.145 176.069 175.900 0.041 0.000 1.292 146 Y CA -0.561 57.562 58.100 0.039 0.000 1.840 146 Y CB -0.944 37.535 38.460 0.032 0.000 1.865 146 Y HN 0.381 nan 8.280 nan 0.000 0.440 147 N N 1.785 120.483 118.700 -0.003 0.000 2.036 147 N HA 0.123 4.864 4.740 0.001 0.000 0.224 147 N C -0.803 174.696 175.510 -0.019 0.000 1.381 147 N CA 0.132 53.134 53.050 -0.080 0.000 0.746 147 N CB -0.498 37.975 38.487 -0.023 0.000 1.213 147 N HN 0.288 nan 8.380 nan 0.000 0.524 148 A N 0.617 123.459 122.820 0.037 0.000 2.362 148 A HA 0.571 4.891 4.320 0.001 0.000 0.276 148 A C 1.035 178.648 177.584 0.049 0.000 1.153 148 A CA 0.348 52.430 52.037 0.076 0.000 0.813 148 A CB 0.311 19.394 19.000 0.137 0.000 1.081 148 A HN 0.397 nan 8.150 nan 0.000 0.507 149 T N 0.040 114.620 114.554 0.043 0.000 3.016 149 T HA 0.428 4.778 4.350 0.001 0.000 0.271 149 T C 0.168 174.884 174.700 0.026 0.000 0.968 149 T CA 0.034 62.143 62.100 0.016 0.000 0.891 149 T CB -0.465 68.397 68.868 -0.010 0.000 1.149 149 T HN 0.387 nan 8.240 nan 0.000 0.524 150 L N 1.112 122.375 121.223 0.067 0.000 2.354 150 L HA 0.683 5.024 4.340 0.001 0.000 0.264 150 L C -0.798 176.171 176.870 0.164 0.000 1.008 150 L CA -1.060 53.839 54.840 0.098 0.000 0.819 150 L CB 2.416 44.531 42.059 0.092 0.000 1.339 150 L HN -0.094 nan 8.230 nan 0.000 0.420 151 T N 2.522 117.189 114.554 0.188 0.000 2.779 151 T HA 0.562 4.912 4.350 0.001 0.000 0.280 151 T C -0.735 174.171 174.700 0.343 0.000 0.987 151 T CA -0.316 61.906 62.100 0.205 0.000 0.966 151 T CB 1.615 70.539 68.868 0.093 0.000 0.933 151 T HN 0.239 nan 8.240 nan 0.000 0.442 152 L N 3.195 124.586 121.223 0.279 0.000 2.329 152 L HA 0.571 4.911 4.340 0.001 0.000 0.279 152 L C -0.080 176.884 176.870 0.157 0.000 1.014 152 L CA -0.554 54.391 54.840 0.176 0.000 0.814 152 L CB 1.223 43.263 42.059 -0.032 0.000 1.257 152 L HN 0.419 nan 8.230 nan 0.000 0.424 153 K N 3.304 123.748 120.400 0.074 0.000 2.205 153 K HA 0.428 4.748 4.320 0.001 0.000 0.279 153 K C 0.173 176.651 176.600 -0.203 0.000 1.027 153 K CA -0.053 56.110 56.287 -0.207 0.000 0.932 153 K CB 1.077 33.240 32.500 -0.561 0.000 1.032 153 K HN 0.636 nan 8.250 nan 0.000 0.466 154 V N -0.304 119.466 119.914 -0.240 0.000 3.398 154 V HA 0.515 4.636 4.120 0.001 0.000 0.298 154 V C -0.082 175.917 176.094 -0.159 0.000 1.496 154 V CA 0.178 62.381 62.300 -0.163 0.000 1.044 154 V CB 0.103 31.852 31.823 -0.123 0.000 0.880 154 V HN 0.679 nan 8.190 nan 0.000 0.443 158 E N 0.722 120.942 120.200 0.034 0.000 2.394 158 E HA 0.306 4.656 4.350 0.001 0.000 0.191 158 E C 1.192 177.910 176.600 0.197 0.000 1.044 158 E CA 0.397 56.882 56.400 0.141 0.000 0.939 158 E CB 0.334 30.106 29.700 0.120 0.000 1.089 158 E HN 0.892 nan 8.360 nan 0.000 0.456 159 E N 0.861 121.147 120.200 0.142 0.000 2.373 159 E HA 0.297 4.647 4.350 0.001 0.000 0.267 159 E C 1.029 177.822 176.600 0.323 0.000 1.032 159 E CA 0.548 57.046 56.400 0.163 0.000 0.889 159 E CB -0.124 29.634 29.700 0.096 0.000 0.984 159 E HN 0.351 nan 8.360 nan 0.000 0.425 160 E N 0.458 120.806 120.200 0.246 0.000 2.122 160 E HA 0.353 4.703 4.350 0.001 0.000 0.190 160 E C 1.252 178.043 176.600 0.319 0.000 0.977 160 E CA 1.051 57.603 56.400 0.253 0.000 0.820 160 E CB -0.350 29.368 29.700 0.031 0.000 0.770 160 E HN 1.621 nan 8.360 nan 0.000 0.462 161 I N 0.823 121.540 120.570 0.245 0.000 2.330 161 I HA 0.666 4.837 4.170 0.001 0.000 0.289 161 I C -0.002 176.215 176.117 0.166 0.000 1.001 161 I CA -0.077 61.373 61.300 0.249 0.000 1.193 161 I CB 0.523 38.609 38.000 0.144 0.000 1.345 161 I HN 0.564 nan 8.210 nan 0.000 0.461 162 D N 4.465 124.999 120.400 0.223 0.000 2.251 162 D HA 0.622 5.262 4.640 0.001 0.000 0.210 162 D C -0.591 175.878 176.300 0.282 0.000 1.304 162 D CA 0.114 54.229 54.000 0.192 0.000 0.912 162 D CB 0.478 41.385 40.800 0.180 0.000 1.553 162 D HN 2.187 nan 8.370 nan 0.000 0.526 163 V N -0.434 119.584 119.914 0.174 0.000 2.901 163 V HA 0.883 5.003 4.120 0.001 0.000 0.307 163 V C 1.110 177.356 176.094 0.254 0.000 1.084 163 V CA 0.807 63.230 62.300 0.205 0.000 1.184 163 V CB 0.920 32.803 31.823 0.100 0.000 0.941 163 V HN 2.026 nan 8.190 nan 0.000 0.493 164 G N 1.734 110.704 108.800 0.283 0.000 2.313 164 G HA2 0.659 4.619 3.960 0.001 0.000 0.296 164 G HA3 0.659 4.619 3.960 0.001 0.000 0.296 164 G C -0.479 174.598 174.900 0.295 0.000 1.356 164 G CA -0.101 45.161 45.100 0.270 0.000 0.833 164 G HN 1.322 nan 8.290 nan 0.000 0.552 165 G N -2.365 106.590 108.800 0.258 0.000 3.302 165 G HA2 0.641 4.601 3.960 0.001 0.000 0.170 165 G HA3 0.641 4.601 3.960 0.001 0.000 0.170 165 G C 1.295 176.376 174.900 0.302 0.000 1.119 165 G CA 1.485 46.759 45.100 0.290 0.000 0.826 165 G HN 1.496 nan 8.290 nan 0.000 0.646 166 Q N 0.042 119.936 119.800 0.158 0.000 2.135 166 Q HA -0.089 4.252 4.340 0.001 0.000 0.204 166 Q C 2.175 178.188 176.000 0.021 0.000 0.981 166 Q CA 2.229 58.053 55.803 0.034 0.000 0.856 166 Q CB -0.951 27.743 28.738 -0.074 0.000 0.902 166 Q HN 0.759 nan 8.270 nan 0.000 0.425 167 E N 0.283 120.498 120.200 0.025 0.000 2.331 167 E HA -0.208 4.142 4.350 0.001 0.000 0.199 167 E C 1.496 178.064 176.600 -0.052 0.000 1.008 167 E CA 1.826 58.220 56.400 -0.011 0.000 0.843 167 E CB -0.078 29.620 29.700 -0.002 0.000 0.761 167 E HN 0.731 nan 8.360 nan 0.000 0.507 168 K N -1.540 118.827 120.400 -0.054 0.000 2.544 168 K HA 0.119 4.440 4.320 0.001 0.000 0.213 168 K C -0.645 175.696 176.600 -0.432 0.000 1.392 168 K CA -0.111 56.018 56.287 -0.263 0.000 0.980 168 K CB 0.849 33.152 32.500 -0.327 0.000 1.177 168 K HN -0.033 nan 8.250 nan 0.000 0.570 169 Y N -0.113 120.219 120.300 0.052 0.000 2.492 169 Y HA 0.486 5.037 4.550 0.000 0.000 0.346 169 Y C -0.880 175.124 175.900 0.174 0.000 0.997 169 Y CA -0.975 57.169 58.100 0.075 0.000 1.025 169 Y CB 1.880 40.382 38.460 0.069 0.000 1.263 169 Y HN -0.150 nan 8.280 nan 0.000 0.454 170 I N 1.649 122.388 120.570 0.283 0.000 2.730 170 I HA 0.772 4.942 4.170 0.001 0.000 0.298 170 I C -0.775 175.509 176.117 0.279 0.000 1.089 170 I CA -0.631 60.793 61.300 0.207 0.000 1.041 170 I CB 1.987 39.906 38.000 -0.136 0.000 1.235 170 I HN 0.739 nan 8.210 nan 0.000 0.423 171 A N 5.729 128.767 122.820 0.363 0.000 2.301 171 A HA 0.820 5.140 4.320 0.001 0.000 0.312 171 A C -0.766 176.967 177.584 0.248 0.000 1.182 171 A CA -0.351 51.852 52.037 0.276 0.000 0.826 171 A CB 0.813 19.994 19.000 0.302 0.000 1.134 171 A HN 0.811 nan 8.150 nan 0.000 0.501 172 V N -0.460 119.582 119.914 0.213 0.000 3.159 172 V HA 0.708 4.829 4.120 0.001 0.000 0.308 172 V C 0.253 176.446 176.094 0.165 0.000 1.190 172 V CA -0.861 61.557 62.300 0.197 0.000 1.037 172 V CB 0.576 32.526 31.823 0.210 0.000 1.060 172 V HN 1.567 nan 8.190 nan 0.000 0.437 173 C N 1.608 120.989 119.300 0.136 0.000 2.480 173 C HA 0.606 5.067 4.460 0.001 0.000 0.358 173 C C 1.979 177.039 174.990 0.117 0.000 1.309 173 C CA 0.110 59.187 59.018 0.098 0.000 2.465 173 C CB 0.569 28.351 27.740 0.071 0.000 2.379 173 C HN 1.211 nan 8.230 nan 0.000 0.642 174 R N 0.495 121.035 120.500 0.066 0.000 2.091 174 R HA -0.140 4.201 4.340 0.001 0.000 0.238 174 R C 1.649 178.009 176.300 0.101 0.000 1.136 174 R CA 2.529 58.660 56.100 0.051 0.000 0.959 174 R CB -0.419 29.879 30.300 -0.004 0.000 0.856 174 R HN 0.859 nan 8.270 nan 0.000 0.437 175 D N -0.191 120.257 120.400 0.080 0.000 2.097 175 D HA -0.155 4.485 4.640 0.001 0.000 0.195 175 D C 1.948 178.310 176.300 0.103 0.000 0.989 175 D CA 1.442 55.490 54.000 0.080 0.000 0.827 175 D CB -0.449 40.385 40.800 0.056 0.000 0.966 175 D HN 0.348 nan 8.370 nan 0.000 0.456 176 C N 0.184 119.551 119.300 0.112 0.000 2.440 176 C HA -0.123 4.338 4.460 0.001 0.000 0.278 176 C C 2.458 177.530 174.990 0.137 0.000 1.295 176 C CA -0.178 58.906 59.018 0.109 0.000 1.738 176 C CB -1.225 26.578 27.740 0.105 0.000 1.987 176 C HN 0.367 nan 8.230 nan 0.000 0.492 177 Y N 2.866 123.199 120.300 0.054 0.000 2.040 177 Y HA -0.280 4.270 4.550 0.001 0.000 0.275 177 Y C 2.363 178.288 175.900 0.043 0.000 1.171 177 Y CA 2.183 60.316 58.100 0.054 0.000 1.123 177 Y CB -0.386 38.104 38.460 0.050 0.000 0.963 177 Y HN 0.334 nan 8.280 nan 0.000 0.493 178 N N -0.801 118.107 118.700 0.347 0.000 2.381 178 N HA -0.121 4.619 4.740 0.001 0.000 0.182 178 N C 1.606 177.180 175.510 0.107 0.000 1.025 178 N CA 1.610 54.794 53.050 0.224 0.000 0.888 178 N CB -0.492 38.093 38.487 0.163 0.000 0.965 178 N HN 0.434 nan 8.380 nan 0.000 0.438 179 T N 1.174 115.778 114.554 0.083 0.000 2.812 179 T HA 0.105 4.455 4.350 0.001 0.000 0.264 179 T C 2.047 176.759 174.700 0.021 0.000 1.042 179 T CA 0.475 62.604 62.100 0.048 0.000 1.140 179 T CB 0.026 68.922 68.868 0.047 0.000 0.870 179 T HN 0.137 nan 8.240 nan 0.000 0.445 180 L N -0.255 120.967 121.223 -0.001 0.000 2.341 180 L HA 0.104 4.445 4.340 0.001 0.000 0.214 180 L C 1.383 178.207 176.870 -0.076 0.000 1.115 180 L CA 0.512 55.327 54.840 -0.042 0.000 0.820 180 L CB -0.154 41.865 42.059 -0.067 0.000 0.944 180 L HN 0.043 nan 8.230 nan 0.000 0.452 181 K N 0.000 120.353 120.400 -0.079 0.000 2.780 181 K HA 0.000 4.320 4.320 0.001 0.000 0.191 181 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 181 K CB 0.000 32.502 32.500 0.004 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543