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 1vph_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKVYFDDIY VSTARQFELV DITDQVEQIV EKSGIKNGIC LIFVAHSTAA DATA SEQUENCE IVANEHERGL MEDILTKIKE FTEPSRSWKH NLIDDNAHAH LGATFLGAER DATA SEQUENCE VFPVREGKLV RGTWQNIFLV ELDGPRSERH ITVEILGE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.330 175.328 0.003 0.000 0.993 0 H CA 0.000 56.051 56.048 0.006 0.000 1.023 0 H CB 0.000 29.765 29.762 0.004 0.000 1.292 1 M N 0.342 119.483 119.600 -0.765 0.000 3.242 1 M HA 0.314 4.794 4.480 -0.000 0.000 0.209 1 M C -2.300 173.727 176.300 -0.454 0.000 0.651 1 M CA -0.893 54.133 55.300 -0.457 0.000 0.904 1 M CB 0.591 33.078 32.600 -0.187 0.000 1.369 1 M HN 0.447 nan 8.290 nan 0.000 0.590 2 K N 0.642 120.891 120.400 -0.252 0.000 2.427 2 K HA 0.869 5.189 4.320 -0.000 0.000 0.252 2 K C -1.814 174.737 176.600 -0.082 0.000 0.931 2 K CA -1.141 55.068 56.287 -0.131 0.000 0.793 2 K CB 3.227 35.670 32.500 -0.095 0.000 1.211 2 K HN 0.609 nan 8.250 nan 0.000 0.426 3 V N 3.935 123.824 119.914 -0.041 0.000 2.483 3 V HA 0.502 4.621 4.120 -0.000 0.000 0.297 3 V C -2.000 174.064 176.094 -0.050 0.000 1.027 3 V CA -0.501 61.739 62.300 -0.101 0.000 0.855 3 V CB 1.090 32.852 31.823 -0.101 0.000 0.995 3 V HN 0.774 nan 8.190 nan 0.000 0.424 4 Y N 6.635 126.756 120.300 -0.298 0.000 2.391 4 Y HA 0.760 5.310 4.550 -0.000 0.000 0.341 4 Y C -1.410 174.279 175.900 -0.351 0.000 0.965 4 Y CA -1.181 56.806 58.100 -0.189 0.000 1.067 4 Y CB 1.946 40.346 38.460 -0.100 0.000 1.199 4 Y HN 0.615 nan 8.280 nan 0.000 0.450 5 F N 4.220 123.850 119.950 -0.533 0.000 2.508 5 F HA 0.484 5.011 4.527 -0.000 0.000 0.325 5 F C -0.185 175.297 175.800 -0.529 0.000 1.090 5 F CA -0.502 57.278 58.000 -0.365 0.000 0.945 5 F CB 1.771 40.641 39.000 -0.216 0.000 1.156 5 F HN 0.487 nan 8.300 nan 0.000 0.463 6 D N 0.371 120.753 120.400 -0.031 0.000 2.664 6 D HA 0.403 5.043 4.640 -0.000 0.000 0.292 6 D C -1.937 174.410 176.300 0.078 0.000 1.214 6 D CA -0.556 53.443 54.000 -0.001 0.000 0.932 6 D CB 2.419 43.245 40.800 0.043 0.000 1.420 6 D HN 0.512 nan 8.370 nan 0.000 0.471 7 D N -0.061 120.376 120.400 0.061 0.000 2.780 7 D HA 0.534 5.174 4.640 -0.000 0.000 0.242 7 D C -0.597 175.650 176.300 -0.088 0.000 1.135 7 D CA -0.304 53.688 54.000 -0.012 0.000 0.859 7 D CB 2.193 42.953 40.800 -0.067 0.000 1.530 7 D HN 0.174 nan 8.370 nan 0.000 0.493 8 I N 2.077 122.555 120.570 -0.153 0.000 2.406 8 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 8 I C -1.076 174.919 176.117 -0.204 0.000 0.999 8 I CA -0.863 60.392 61.300 -0.076 0.000 1.124 8 I CB 0.985 38.983 38.000 -0.003 0.000 1.289 8 I HN 0.277 nan 8.210 nan 0.000 0.441 9 Y N 5.015 125.365 120.300 0.084 0.000 2.364 9 Y HA 0.635 5.185 4.550 -0.000 0.000 0.340 9 Y C -0.245 175.687 175.900 0.054 0.000 0.975 9 Y CA -0.912 57.231 58.100 0.071 0.000 1.089 9 Y CB 1.976 40.444 38.460 0.013 0.000 1.192 9 Y HN 0.141 nan 8.280 nan 0.000 0.454 10 V N 2.040 122.065 119.914 0.186 0.000 2.638 10 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 10 V C -0.440 175.703 176.094 0.082 0.000 1.052 10 V CA -0.897 61.469 62.300 0.110 0.000 0.885 10 V CB 2.049 33.918 31.823 0.077 0.000 0.999 10 V HN 0.756 nan 8.190 nan 0.000 0.424 11 S N 2.779 118.516 115.700 0.062 0.000 2.480 11 S HA 0.679 5.149 4.470 -0.000 0.000 0.286 11 S C 0.047 174.662 174.600 0.026 0.000 1.180 11 S CA -0.310 57.912 58.200 0.036 0.000 1.075 11 S CB 0.900 64.119 63.200 0.032 0.000 0.996 11 S HN 1.032 nan 8.310 nan 0.000 0.487 12 T N 1.522 116.080 114.554 0.008 0.000 2.855 12 T HA 0.743 5.093 4.350 -0.000 0.000 0.281 12 T C 0.677 175.380 174.700 0.006 0.000 1.007 12 T CA -0.488 61.616 62.100 0.006 0.000 1.009 12 T CB 1.650 70.509 68.868 -0.015 0.000 0.983 12 T HN 0.528 nan 8.240 nan 0.000 0.455 13 A N 2.530 125.360 122.820 0.017 0.000 2.035 13 A HA 0.385 4.705 4.320 -0.000 0.000 0.208 13 A C 1.127 178.724 177.584 0.022 0.000 1.206 13 A CA -0.043 52.006 52.037 0.020 0.000 0.773 13 A CB 0.112 19.129 19.000 0.028 0.000 0.878 13 A HN 0.792 nan 8.150 nan 0.000 0.469 14 R N -1.075 119.441 120.500 0.027 0.000 2.873 14 R HA 0.377 4.716 4.340 -0.000 0.000 0.264 14 R C 0.666 176.981 176.300 0.025 0.000 1.026 14 R CA -0.542 55.583 56.100 0.042 0.000 1.002 14 R CB 0.920 31.261 30.300 0.069 0.000 1.174 14 R HN 0.377 nan 8.270 nan 0.000 0.488 15 Q N 0.748 120.575 119.800 0.045 0.000 2.030 15 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 15 Q C -0.555 175.330 176.000 -0.193 0.000 0.986 15 Q CA 1.672 57.453 55.803 -0.036 0.000 0.843 15 Q CB 0.162 28.938 28.738 0.063 0.000 0.904 15 Q HN 0.365 nan 8.270 nan 0.000 0.420 16 F N 0.331 120.300 119.950 0.032 0.000 2.444 16 F HA 0.459 4.986 4.527 -0.000 0.000 0.342 16 F C -0.316 175.487 175.800 0.004 0.000 1.121 16 F CA -0.596 57.418 58.000 0.024 0.000 0.997 16 F CB 1.859 40.873 39.000 0.022 0.000 1.130 16 F HN -0.021 nan 8.300 nan 0.000 0.454 17 E N 3.435 123.716 120.200 0.135 0.000 2.372 17 E HA 0.523 4.873 4.350 -0.000 0.000 0.279 17 E C -1.897 174.734 176.600 0.051 0.000 0.946 17 E CA -0.696 55.751 56.400 0.078 0.000 0.769 17 E CB 2.114 31.848 29.700 0.056 0.000 1.230 17 E HN 0.565 nan 8.360 nan 0.000 0.442 18 L N 3.182 124.416 121.223 0.018 0.000 2.313 18 L HA 0.544 4.884 4.340 -0.000 0.000 0.283 18 L C -0.874 176.101 176.870 0.176 0.000 1.013 18 L CA -1.011 53.839 54.840 0.016 0.000 0.816 18 L CB 1.759 43.648 42.059 -0.282 0.000 1.236 18 L HN 0.299 nan 8.230 nan 0.000 0.419 19 V N 2.145 122.233 119.914 0.290 0.000 2.378 19 V HA 0.199 4.319 4.120 -0.000 0.000 0.288 19 V C -0.219 176.062 176.094 0.312 0.000 1.016 19 V CA -0.711 61.750 62.300 0.268 0.000 0.840 19 V CB 1.750 33.661 31.823 0.146 0.000 0.994 19 V HN 0.617 nan 8.190 nan 0.000 0.431 20 D N 4.842 125.397 120.400 0.259 0.000 2.371 20 D HA 0.197 4.836 4.640 -0.000 0.000 0.256 20 D C 0.741 176.989 176.300 -0.087 0.000 1.193 20 D CA -0.020 53.901 54.000 -0.132 0.000 0.881 20 D CB 1.229 42.029 40.800 0.000 0.000 1.143 20 D HN 0.663 nan 8.370 nan 0.000 0.473 21 I N 0.528 121.006 120.570 -0.154 0.000 4.009 21 I HA 0.106 4.276 4.170 -0.000 0.000 0.331 21 I C 1.200 177.239 176.117 -0.131 0.000 1.462 21 I CA -0.525 60.721 61.300 -0.090 0.000 1.117 21 I CB 0.332 38.309 38.000 -0.039 0.000 1.091 21 I HN 0.038 nan 8.210 nan 0.000 0.410 22 T N 1.278 115.713 114.554 -0.197 0.000 2.635 22 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 22 T C 1.362 175.973 174.700 -0.147 0.000 1.040 22 T CA 2.436 64.414 62.100 -0.203 0.000 1.156 22 T CB -0.321 68.416 68.868 -0.219 0.000 0.863 22 T HN 0.434 nan 8.240 nan 0.000 0.430 23 D N 0.721 121.053 120.400 -0.114 0.000 2.117 23 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 23 D C 2.457 178.721 176.300 -0.062 0.000 0.987 23 D CA 1.038 54.988 54.000 -0.083 0.000 0.829 23 D CB -0.334 40.428 40.800 -0.064 0.000 0.961 23 D HN 0.337 nan 8.370 nan 0.000 0.460 24 Q N 0.037 119.808 119.800 -0.049 0.000 2.079 24 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 24 Q C 2.401 178.385 176.000 -0.026 0.000 0.974 24 Q CA 0.475 56.264 55.803 -0.022 0.000 0.840 24 Q CB -0.452 28.283 28.738 -0.005 0.000 0.898 24 Q HN 0.148 nan 8.270 nan 0.000 0.430 25 V N 1.104 120.983 119.914 -0.058 0.000 2.295 25 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 25 V C 1.978 178.027 176.094 -0.075 0.000 1.049 25 V CA 2.065 64.323 62.300 -0.070 0.000 1.024 25 V CB -0.565 31.181 31.823 -0.129 0.000 0.648 25 V HN 0.418 nan 8.190 nan 0.000 0.447 26 E N -0.261 119.880 120.200 -0.098 0.000 2.085 26 E HA -0.328 4.021 4.350 -0.000 0.000 0.194 26 E C 2.287 178.853 176.600 -0.057 0.000 0.994 26 E CA 1.589 57.936 56.400 -0.088 0.000 0.801 26 E CB -0.186 29.456 29.700 -0.097 0.000 0.743 26 E HN 0.669 nan 8.360 nan 0.000 0.453 27 Q N 0.724 120.500 119.800 -0.039 0.000 2.096 27 Q HA -0.192 4.147 4.340 -0.000 0.000 0.204 27 Q C 2.180 178.178 176.000 -0.004 0.000 0.982 27 Q CA 1.246 57.038 55.803 -0.019 0.000 0.850 27 Q CB -0.036 28.700 28.738 -0.002 0.000 0.901 27 Q HN 0.307 nan 8.270 nan 0.000 0.422 28 I N -0.225 120.359 120.570 0.025 0.000 2.252 28 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 28 I C 2.229 178.358 176.117 0.020 0.000 1.102 28 I CA 0.597 61.951 61.300 0.091 0.000 1.385 28 I CB -0.160 37.918 38.000 0.131 0.000 1.064 28 I HN 0.079 nan 8.210 nan 0.000 0.414 29 V N 0.904 120.807 119.914 -0.019 0.000 2.287 29 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 29 V C 2.528 178.564 176.094 -0.096 0.000 1.053 29 V CA 2.354 64.621 62.300 -0.055 0.000 1.027 29 V CB -0.704 31.084 31.823 -0.058 0.000 0.646 29 V HN 0.534 nan 8.190 nan 0.000 0.447 30 E N 0.323 120.473 120.200 -0.084 0.000 2.051 30 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 30 E C 2.433 178.950 176.600 -0.139 0.000 0.991 30 E CA 1.810 58.155 56.400 -0.093 0.000 0.799 30 E CB -0.025 29.635 29.700 -0.066 0.000 0.748 30 E HN 0.426 nan 8.360 nan 0.000 0.449 31 K N 0.078 120.383 120.400 -0.159 0.000 2.148 31 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 31 K C 2.372 178.642 176.600 -0.551 0.000 1.050 31 K CA 1.111 57.254 56.287 -0.240 0.000 0.942 31 K CB -0.655 31.769 32.500 -0.127 0.000 0.724 31 K HN 0.504 nan 8.250 nan 0.000 0.446 32 S N -0.703 114.579 115.700 -0.696 0.000 2.419 32 S HA -0.054 4.416 4.470 -0.000 0.000 0.233 32 S C 1.912 176.273 174.600 -0.399 0.000 1.016 32 S CA 1.631 59.317 58.200 -0.855 0.000 0.974 32 S CB -0.517 62.428 63.200 -0.425 0.000 0.786 32 S HN 0.817 nan 8.310 nan 0.000 0.492 33 G N 0.743 109.391 108.800 -0.253 0.000 2.184 33 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 33 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 33 G C 0.096 174.935 174.900 -0.101 0.000 0.975 33 G CA 0.397 45.410 45.100 -0.145 0.000 0.642 33 G HN 0.638 nan 8.290 nan 0.000 0.536 34 I N 0.495 120.998 120.570 -0.110 0.000 2.496 34 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 34 I C 1.416 177.498 176.117 -0.058 0.000 1.080 34 I CA -0.414 60.841 61.300 -0.074 0.000 1.404 34 I CB 1.148 39.104 38.000 -0.073 0.000 1.403 34 I HN -0.143 nan 8.210 nan 0.000 0.539 35 K N 3.799 124.174 120.400 -0.042 0.000 2.276 35 K HA 0.240 4.560 4.320 -0.000 0.000 0.198 35 K C -0.093 176.490 176.600 -0.027 0.000 1.052 35 K CA 0.763 57.031 56.287 -0.033 0.000 0.984 35 K CB 0.148 32.633 32.500 -0.025 0.000 0.836 35 K HN 0.527 nan 8.250 nan 0.000 0.490 36 N N 0.135 118.819 118.700 -0.027 0.000 2.371 36 N HA 0.448 5.187 4.740 -0.000 0.000 0.291 36 N C -0.214 175.280 175.510 -0.027 0.000 1.053 36 N CA -0.019 53.018 53.050 -0.022 0.000 0.870 36 N CB 2.544 41.020 38.487 -0.017 0.000 1.503 36 N HN 0.189 nan 8.380 nan 0.000 0.485 37 G N 0.681 109.469 108.800 -0.020 0.000 2.452 37 G HA2 0.299 4.259 3.960 -0.000 0.000 0.224 37 G HA3 0.299 4.259 3.960 -0.000 0.000 0.224 37 G C -1.623 173.272 174.900 -0.009 0.000 1.208 37 G CA -0.600 44.486 45.100 -0.024 0.000 0.946 37 G HN 0.540 nan 8.290 nan 0.000 0.481 38 I N -2.548 118.015 120.570 -0.011 0.000 3.042 38 I HA 0.820 4.990 4.170 -0.000 0.000 0.310 38 I C -0.851 175.275 176.117 0.016 0.000 1.117 38 I CA -1.241 60.066 61.300 0.012 0.000 1.003 38 I CB 2.313 40.316 38.000 0.005 0.000 1.228 38 I HN 0.791 nan 8.210 nan 0.000 0.443 39 C N 5.645 124.984 119.300 0.064 0.000 2.344 39 C HA 0.726 5.186 4.460 -0.000 0.000 0.326 39 C C -0.705 174.353 174.990 0.112 0.000 1.201 39 C CA -0.496 58.562 59.018 0.067 0.000 1.410 39 C CB 0.411 28.194 27.740 0.071 0.000 2.070 39 C HN 0.772 nan 8.230 nan 0.000 0.445 40 L N 7.562 128.825 121.223 0.066 0.000 2.282 40 L HA 0.769 5.109 4.340 -0.000 0.000 0.288 40 L C -0.762 176.182 176.870 0.124 0.000 1.033 40 L CA 0.091 54.990 54.840 0.098 0.000 0.807 40 L CB 0.962 43.049 42.059 0.046 0.000 1.209 40 L HN 0.661 nan 8.230 nan 0.000 0.423 41 I N 6.329 127.002 120.570 0.171 0.000 2.382 41 I HA 0.432 4.602 4.170 -0.000 0.000 0.286 41 I C -1.059 175.179 176.117 0.201 0.000 1.002 41 I CA -0.140 61.253 61.300 0.156 0.000 1.135 41 I CB 1.427 39.504 38.000 0.129 0.000 1.288 41 I HN 0.541 nan 8.210 nan 0.000 0.448 42 F N 7.215 127.168 119.950 0.005 0.000 2.561 42 F HA 0.687 5.214 4.527 -0.000 0.000 0.313 42 F C -1.459 174.305 175.800 -0.061 0.000 1.126 42 F CA -0.903 57.086 58.000 -0.017 0.000 0.918 42 F CB 1.554 40.538 39.000 -0.026 0.000 1.199 42 F HN 0.152 nan 8.300 nan 0.000 0.444 43 V N 6.479 125.956 119.914 -0.728 0.000 2.370 43 V HA 0.735 4.855 4.120 -0.000 0.000 0.283 43 V C -0.132 175.433 176.094 -0.880 0.000 1.023 43 V CA -0.195 61.786 62.300 -0.533 0.000 0.857 43 V CB 1.260 32.971 31.823 -0.187 0.000 0.985 43 V HN 0.996 nan 8.190 nan 0.000 0.443 44 A N 6.885 129.367 122.820 -0.563 0.000 3.202 44 A HA 0.509 4.829 4.320 -0.000 0.000 0.258 44 A C -0.011 177.213 177.584 -0.600 0.000 1.572 44 A CA -0.177 51.624 52.037 -0.394 0.000 1.241 44 A CB -0.677 18.224 19.000 -0.164 0.000 1.127 44 A HN 0.907 nan 8.150 nan 0.000 0.648 45 H N -0.511 118.464 119.070 -0.158 0.000 2.974 45 H HA 0.230 4.786 4.556 -0.000 0.000 0.366 45 H C 0.358 175.612 175.328 -0.123 0.000 1.155 45 H CA 0.097 56.082 56.048 -0.106 0.000 1.186 45 H CB 2.060 31.759 29.762 -0.106 0.000 1.799 45 H HN 0.401 nan 8.280 nan 0.000 0.541 46 S N -0.290 115.427 115.700 0.028 0.000 2.556 46 S HA -0.036 4.434 4.470 -0.000 0.000 0.216 46 S C 1.024 175.520 174.600 -0.174 0.000 0.970 46 S CA 0.475 58.662 58.200 -0.022 0.000 0.912 46 S CB -0.179 63.074 63.200 0.089 0.000 0.790 46 S HN 0.659 nan 8.310 nan 0.000 0.504 47 T N -1.731 112.689 114.554 -0.223 0.000 3.200 47 T HA 0.748 5.098 4.350 -0.000 0.000 0.284 47 T C 0.104 174.674 174.700 -0.216 0.000 1.009 47 T CA 0.094 61.987 62.100 -0.345 0.000 0.907 47 T CB 0.458 69.042 68.868 -0.474 0.000 1.120 47 T HN 0.514 nan 8.240 nan 0.000 0.534 48 A N 0.475 123.219 122.820 -0.127 0.000 2.532 48 A HA 1.052 5.372 4.320 -0.000 0.000 0.290 48 A C -0.750 176.799 177.584 -0.059 0.000 1.143 48 A CA -0.656 51.328 52.037 -0.089 0.000 0.728 48 A CB 1.478 20.422 19.000 -0.093 0.000 1.317 48 A HN 1.010 nan 8.150 nan 0.000 0.414 49 A N -0.122 122.679 122.820 -0.032 0.000 2.583 49 A HA 0.776 5.096 4.320 -0.000 0.000 0.289 49 A C -1.650 175.941 177.584 0.011 0.000 1.151 49 A CA -0.408 51.618 52.037 -0.019 0.000 0.695 49 A CB 1.018 20.026 19.000 0.013 0.000 1.290 49 A HN 0.743 nan 8.150 nan 0.000 0.419 50 I N 1.575 122.160 120.570 0.025 0.000 2.436 50 I HA 0.554 4.723 4.170 -0.000 0.000 0.289 50 I C -0.188 175.997 176.117 0.113 0.000 1.010 50 I CA -0.419 60.926 61.300 0.076 0.000 1.098 50 I CB 1.091 39.129 38.000 0.063 0.000 1.266 50 I HN 0.742 nan 8.210 nan 0.000 0.434 51 V N 2.787 122.805 119.914 0.173 0.000 3.158 51 V HA 1.046 5.166 4.120 -0.000 0.000 0.311 51 V C -0.623 175.645 176.094 0.289 0.000 1.181 51 V CA -0.871 61.542 62.300 0.189 0.000 1.054 51 V CB 2.045 33.953 31.823 0.141 0.000 1.085 51 V HN 0.820 nan 8.190 nan 0.000 0.446 52 A N 1.643 124.632 122.820 0.282 0.000 2.381 52 A HA 0.909 5.229 4.320 -0.000 0.000 0.299 52 A C -0.647 177.120 177.584 0.305 0.000 1.049 52 A CA -0.513 51.733 52.037 0.348 0.000 0.715 52 A CB 1.274 20.531 19.000 0.428 0.000 1.222 52 A HN 1.082 nan 8.150 nan 0.000 0.428 53 N N 0.112 119.047 118.700 0.391 0.000 3.427 53 N HA 0.109 4.849 4.740 -0.000 0.000 0.313 53 N C -1.449 174.304 175.510 0.406 0.000 1.491 53 N CA -0.475 52.761 53.050 0.309 0.000 0.870 53 N CB 0.986 39.582 38.487 0.181 0.000 1.763 53 N HN 0.795 nan 8.380 nan 0.000 0.502 54 E N 0.585 120.971 120.200 0.309 0.000 2.316 54 E HA 0.011 4.361 4.350 -0.000 0.000 0.275 54 E C -0.785 176.043 176.600 0.380 0.000 1.029 54 E CA -0.089 56.521 56.400 0.350 0.000 0.871 54 E CB 0.325 30.180 29.700 0.258 0.000 1.022 54 E HN 0.403 nan 8.360 nan 0.000 0.418 55 H N 4.220 123.515 119.070 0.375 0.000 3.118 55 H HA 0.083 4.639 4.556 -0.000 0.000 0.266 55 H C -0.823 174.637 175.328 0.220 0.000 1.465 55 H CA -0.116 56.158 56.048 0.377 0.000 1.460 55 H CB 0.114 30.060 29.762 0.306 0.000 1.661 55 H HN 0.279 nan 8.280 nan 0.000 0.516 56 E N 4.238 124.551 120.200 0.189 0.000 2.246 56 E HA 0.069 4.418 4.350 -0.000 0.000 0.266 56 E C 0.646 177.261 176.600 0.026 0.000 0.880 56 E CA -0.804 55.676 56.400 0.133 0.000 0.762 56 E CB 0.886 30.632 29.700 0.076 0.000 1.180 56 E HN 0.883 nan 8.360 nan 0.000 0.416 57 R N 2.995 123.523 120.500 0.045 0.000 2.120 57 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 57 R C 1.494 177.773 176.300 -0.035 0.000 1.123 57 R CA 1.623 57.717 56.100 -0.010 0.000 0.975 57 R CB -0.463 29.859 30.300 0.036 0.000 0.866 57 R HN 0.462 nan 8.270 nan 0.000 0.446 58 G N 2.092 110.879 108.800 -0.021 0.000 2.421 58 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.216 58 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.216 58 G C 1.381 176.247 174.900 -0.055 0.000 1.171 58 G CA 0.781 45.860 45.100 -0.034 0.000 0.775 58 G HN 0.279 nan 8.290 nan 0.000 0.543 59 L N 0.404 121.592 121.223 -0.058 0.000 2.046 59 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 59 L C 2.885 179.683 176.870 -0.121 0.000 1.077 59 L CA 1.675 56.470 54.840 -0.076 0.000 0.747 59 L CB -0.334 41.690 42.059 -0.057 0.000 0.896 59 L HN 0.259 nan 8.230 nan 0.000 0.432 60 M N -0.965 118.537 119.600 -0.162 0.000 2.159 60 M HA -0.237 4.243 4.480 -0.000 0.000 0.263 60 M C 2.234 178.436 176.300 -0.164 0.000 1.063 60 M CA 2.044 57.199 55.300 -0.242 0.000 1.110 60 M CB -0.518 31.901 32.600 -0.303 0.000 1.374 60 M HN 0.372 nan 8.290 nan 0.000 0.411 61 E N 0.701 120.834 120.200 -0.112 0.000 2.051 61 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 61 E C 1.402 177.949 176.600 -0.088 0.000 0.991 61 E CA 1.508 57.857 56.400 -0.085 0.000 0.799 61 E CB 0.072 29.735 29.700 -0.063 0.000 0.748 61 E HN 0.409 nan 8.360 nan 0.000 0.449 62 D N 0.676 121.026 120.400 -0.084 0.000 2.116 62 D HA -0.199 4.440 4.640 -0.000 0.000 0.193 62 D C 2.086 178.335 176.300 -0.085 0.000 0.998 62 D CA 1.170 55.124 54.000 -0.078 0.000 0.836 62 D CB -0.346 40.413 40.800 -0.069 0.000 0.951 62 D HN 0.322 nan 8.370 nan 0.000 0.449 63 I N 0.559 121.069 120.570 -0.101 0.000 2.163 63 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 63 I C 2.473 178.543 176.117 -0.077 0.000 1.085 63 I CA 0.834 62.075 61.300 -0.098 0.000 1.347 63 I CB -0.172 37.745 38.000 -0.139 0.000 1.044 63 I HN -0.013 nan 8.210 nan 0.000 0.408 64 L N -0.311 120.862 121.223 -0.083 0.000 2.093 64 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 64 L C 2.589 179.372 176.870 -0.145 0.000 1.085 64 L CA 1.302 56.102 54.840 -0.068 0.000 0.755 64 L CB -0.840 41.190 42.059 -0.048 0.000 0.904 64 L HN 0.256 nan 8.230 nan 0.000 0.435 65 T N -0.538 113.937 114.554 -0.132 0.000 2.708 65 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 65 T C 1.903 176.541 174.700 -0.103 0.000 1.037 65 T CA 1.559 63.575 62.100 -0.139 0.000 1.146 65 T CB -0.068 68.740 68.868 -0.101 0.000 0.865 65 T HN 0.097 nan 8.240 nan 0.000 0.435 66 K N 1.347 121.704 120.400 -0.072 0.000 2.002 66 K HA 0.019 4.339 4.320 -0.000 0.000 0.209 66 K C 2.051 178.650 176.600 -0.002 0.000 1.048 66 K CA 1.339 57.600 56.287 -0.043 0.000 0.930 66 K CB -0.785 31.678 32.500 -0.062 0.000 0.714 66 K HN 0.342 nan 8.250 nan 0.000 0.438 67 I N 0.813 121.383 120.570 0.001 0.000 2.151 67 I HA -0.380 3.790 4.170 -0.000 0.000 0.243 67 I C 2.267 178.459 176.117 0.124 0.000 1.080 67 I CA 1.694 63.054 61.300 0.100 0.000 1.339 67 I CB -0.302 37.783 38.000 0.142 0.000 1.039 67 I HN 0.216 nan 8.210 nan 0.000 0.409 68 K N 0.539 120.894 120.400 -0.075 0.000 2.032 68 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 68 K C 2.063 178.645 176.600 -0.030 0.000 1.048 68 K CA 1.660 57.833 56.287 -0.191 0.000 0.927 68 K CB -0.187 32.008 32.500 -0.508 0.000 0.712 68 K HN 0.367 nan 8.250 nan 0.000 0.441 69 E N -0.091 120.100 120.200 -0.015 0.000 2.077 69 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 69 E C 1.832 178.496 176.600 0.107 0.000 0.989 69 E CA 1.121 57.536 56.400 0.026 0.000 0.800 69 E CB -0.132 29.579 29.700 0.019 0.000 0.746 69 E HN 0.219 nan 8.360 nan 0.000 0.452 70 F N 1.276 121.212 119.950 -0.023 0.000 2.146 70 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 70 F C 2.510 178.333 175.800 0.038 0.000 1.096 70 F CA 1.855 59.837 58.000 -0.031 0.000 1.275 70 F CB -0.306 38.635 39.000 -0.098 0.000 1.008 70 F HN -0.034 nan 8.300 nan 0.000 0.480 71 T N -2.957 111.663 114.554 0.111 0.000 3.057 71 T HA 0.083 4.433 4.350 -0.000 0.000 0.254 71 T C 0.373 175.276 174.700 0.337 0.000 1.094 71 T CA 0.403 62.574 62.100 0.118 0.000 1.088 71 T CB -0.460 68.575 68.868 0.277 0.000 0.934 71 T HN 0.411 nan 8.240 nan 0.000 0.497 72 E N 1.546 121.892 120.200 0.244 0.000 2.414 72 E HA -0.114 4.236 4.350 -0.000 0.000 0.173 72 E C -2.109 174.651 176.600 0.265 0.000 1.551 72 E CA 0.112 56.639 56.400 0.212 0.000 0.661 72 E CB -1.320 28.490 29.700 0.183 0.000 1.108 72 E HN 0.431 nan 8.360 nan 0.000 0.365 73 P HA -0.152 nan 4.420 nan 0.000 0.218 73 P C 1.016 178.330 177.300 0.023 0.000 1.148 73 P CA 1.102 64.127 63.100 -0.125 0.000 0.822 73 P CB 0.253 31.733 31.700 -0.366 0.000 0.784 74 S N -1.384 114.317 115.700 0.003 0.000 2.562 74 S HA 0.018 4.487 4.470 -0.000 0.000 0.221 74 S C 1.003 175.579 174.600 -0.042 0.000 0.975 74 S CA -0.231 57.962 58.200 -0.012 0.000 0.918 74 S CB -0.421 62.757 63.200 -0.037 0.000 0.772 74 S HN 0.132 nan 8.310 nan 0.000 0.531 75 R N 2.502 122.952 120.500 -0.084 0.000 2.539 75 R HA 0.133 4.473 4.340 -0.000 0.000 0.275 75 R C 0.064 176.225 176.300 -0.232 0.000 1.077 75 R CA 0.038 55.961 56.100 -0.296 0.000 1.097 75 R CB 0.394 30.271 30.300 -0.705 0.000 1.018 75 R HN 0.166 nan 8.270 nan 0.000 0.483 76 S N 3.759 119.319 115.700 -0.235 0.000 4.069 76 S HA 0.074 4.544 4.470 -0.000 0.000 0.192 76 S C -0.524 174.043 174.600 -0.055 0.000 1.441 76 S CA -0.852 57.293 58.200 -0.091 0.000 0.994 76 S CB -0.531 62.627 63.200 -0.070 0.000 1.456 76 S HN 0.451 nan 8.310 nan 0.000 0.458 77 W N 1.619 122.948 121.300 0.049 0.000 2.209 77 W HA 0.194 4.854 4.660 -0.000 0.000 0.344 77 W C 1.726 178.281 176.519 0.059 0.000 1.285 77 W CA -0.656 56.724 57.345 0.059 0.000 1.267 77 W CB 0.560 30.076 29.460 0.093 0.000 1.167 77 W HN 0.347 nan 8.180 nan 0.000 0.574 78 K N 0.779 121.380 120.400 0.336 0.000 2.147 78 K HA -0.286 4.034 4.320 -0.000 0.000 0.205 78 K C 1.887 178.590 176.600 0.172 0.000 1.049 78 K CA 1.842 58.246 56.287 0.195 0.000 0.936 78 K CB -0.233 32.364 32.500 0.162 0.000 0.722 78 K HN 0.577 nan 8.250 nan 0.000 0.446 79 H N 0.490 119.625 119.070 0.108 0.000 2.456 79 H HA -0.019 4.537 4.556 -0.000 0.000 0.296 79 H C 1.250 176.625 175.328 0.078 0.000 1.079 79 H CA 1.661 57.734 56.048 0.041 0.000 1.322 79 H CB 0.041 29.777 29.762 -0.045 0.000 1.388 79 H HN 0.256 nan 8.280 nan 0.000 0.538 80 N N 0.163 118.925 118.700 0.104 0.000 2.550 80 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 80 N C 1.613 177.118 175.510 -0.010 0.000 1.110 80 N CA 0.555 53.639 53.050 0.056 0.000 0.912 80 N CB -0.086 38.505 38.487 0.173 0.000 0.968 80 N HN 0.453 nan 8.380 nan 0.000 0.448 81 L N 0.174 121.386 121.223 -0.019 0.000 2.131 81 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 81 L C 2.410 179.239 176.870 -0.069 0.000 1.092 81 L CA 0.807 55.630 54.840 -0.027 0.000 0.759 81 L CB -0.476 41.579 42.059 -0.007 0.000 0.903 81 L HN 0.202 nan 8.230 nan 0.000 0.435 82 I N -3.330 117.146 120.570 -0.157 0.000 3.039 82 I HA 0.222 4.392 4.170 -0.000 0.000 0.270 82 I C 0.397 176.404 176.117 -0.184 0.000 1.150 82 I CA 0.409 61.606 61.300 -0.173 0.000 1.448 82 I CB -0.145 37.743 38.000 -0.186 0.000 1.197 82 I HN 0.412 nan 8.210 nan 0.000 0.450 83 D N 0.159 120.379 120.400 -0.300 0.000 2.653 83 D HA 0.146 4.786 4.640 -0.000 0.000 0.258 83 D C -1.174 175.096 176.300 -0.050 0.000 1.252 83 D CA 0.219 54.145 54.000 -0.122 0.000 0.777 83 D CB 0.469 41.244 40.800 -0.042 0.000 1.339 83 D HN 0.315 nan 8.370 nan 0.000 0.422 84 D N -0.519 119.912 120.400 0.053 0.000 2.676 84 D HA 0.074 4.714 4.640 -0.000 0.000 0.239 84 D C 0.133 176.564 176.300 0.218 0.000 1.213 84 D CA -0.301 53.777 54.000 0.131 0.000 0.835 84 D CB -0.878 39.988 40.800 0.110 0.000 1.009 84 D HN 0.359 nan 8.370 nan 0.000 0.479 85 N N -1.091 117.745 118.700 0.227 0.000 2.387 85 N HA 0.207 4.947 4.740 -0.000 0.000 0.259 85 N C 1.142 176.711 175.510 0.098 0.000 1.369 85 N CA -0.087 53.012 53.050 0.081 0.000 0.867 85 N CB 0.051 38.509 38.487 -0.049 0.000 1.341 85 N HN 0.070 nan 8.380 nan 0.000 0.495 86 A N 1.674 124.699 122.820 0.342 0.000 1.903 86 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 86 A C 2.042 179.574 177.584 -0.088 0.000 1.191 86 A CA 2.047 54.197 52.037 0.187 0.000 0.638 86 A CB -1.398 17.711 19.000 0.182 0.000 0.823 86 A HN 0.724 nan 8.150 nan 0.000 0.451 87 H N -0.880 118.220 119.070 0.050 0.000 2.353 87 H HA -0.070 4.485 4.556 -0.000 0.000 0.298 87 H C 2.131 177.474 175.328 0.026 0.000 1.103 87 H CA 1.832 57.909 56.048 0.049 0.000 1.293 87 H CB -1.044 28.865 29.762 0.244 0.000 1.372 87 H HN 0.435 nan 8.280 nan 0.000 0.501 88 A N 2.291 124.666 122.820 -0.742 0.000 1.898 88 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 88 A C 2.258 179.657 177.584 -0.309 0.000 1.181 88 A CA 1.229 52.956 52.037 -0.517 0.000 0.620 88 A CB -0.786 17.797 19.000 -0.695 0.000 0.819 88 A HN 0.544 nan 8.150 nan 0.000 0.442 89 H N -0.084 118.834 119.070 -0.254 0.000 2.352 89 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 89 H C 2.108 177.354 175.328 -0.138 0.000 1.097 89 H CA 1.758 57.684 56.048 -0.205 0.000 1.311 89 H CB -0.336 29.245 29.762 -0.301 0.000 1.377 89 H HN 0.412 nan 8.280 nan 0.000 0.504 90 L N -0.213 120.985 121.223 -0.042 0.000 2.017 90 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 90 L C 2.905 179.885 176.870 0.183 0.000 1.073 90 L CA 1.166 56.000 54.840 -0.010 0.000 0.745 90 L CB -0.764 41.148 42.059 -0.246 0.000 0.894 90 L HN 0.291 nan 8.230 nan 0.000 0.432 91 G N -0.512 108.373 108.800 0.143 0.000 2.418 91 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 91 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 91 G C 1.762 176.771 174.900 0.182 0.000 1.158 91 G CA 0.802 46.036 45.100 0.223 0.000 0.771 91 G HN 0.466 nan 8.290 nan 0.000 0.545 92 A N 0.275 123.145 122.820 0.082 0.000 1.898 92 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 92 A C 2.526 180.149 177.584 0.064 0.000 1.181 92 A CA 2.345 54.404 52.037 0.037 0.000 0.620 92 A CB -0.923 18.055 19.000 -0.036 0.000 0.819 92 A HN 0.281 nan 8.150 nan 0.000 0.442 93 T N -0.453 114.155 114.554 0.090 0.000 2.652 93 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 93 T C 1.551 176.280 174.700 0.048 0.000 1.039 93 T CA 1.840 63.972 62.100 0.054 0.000 1.153 93 T CB -0.446 68.448 68.868 0.043 0.000 0.863 93 T HN 0.402 nan 8.240 nan 0.000 0.428 94 F N 0.732 120.720 119.950 0.064 0.000 2.146 94 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 94 F C 2.110 177.923 175.800 0.022 0.000 1.096 94 F CA 0.845 58.888 58.000 0.071 0.000 1.275 94 F CB -0.387 38.711 39.000 0.162 0.000 1.008 94 F HN 0.071 nan 8.300 nan 0.000 0.480 95 L N -1.102 120.236 121.223 0.192 0.000 2.131 95 L HA 0.218 4.558 4.340 -0.000 0.000 0.206 95 L C 1.074 177.976 176.870 0.054 0.000 1.087 95 L CA 0.565 55.466 54.840 0.101 0.000 0.767 95 L CB -0.952 41.157 42.059 0.083 0.000 0.917 95 L HN 0.256 nan 8.230 nan 0.000 0.441 96 G N -1.279 107.542 108.800 0.035 0.000 2.663 96 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.686 96 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.686 96 G C 0.213 175.099 174.900 -0.024 0.000 1.246 96 G CA -0.382 44.721 45.100 0.005 0.000 0.795 96 G HN 0.194 nan 8.290 nan 0.000 0.627 97 A N 0.163 122.942 122.820 -0.068 0.000 2.178 97 A HA 0.519 4.838 4.320 -0.000 0.000 0.211 97 A C 1.011 178.485 177.584 -0.184 0.000 1.157 97 A CA 2.112 54.026 52.037 -0.205 0.000 0.780 97 A CB -0.137 18.637 19.000 -0.377 0.000 0.828 97 A HN 1.599 nan 8.150 nan 0.000 0.476 98 E N -0.360 119.839 120.200 -0.001 0.000 2.383 98 E HA 0.550 4.899 4.350 -0.000 0.000 0.275 98 E C -1.539 175.120 176.600 0.098 0.000 0.918 98 E CA -0.918 55.543 56.400 0.103 0.000 0.764 98 E CB 1.252 31.116 29.700 0.274 0.000 1.252 98 E HN 0.011 nan 8.360 nan 0.000 0.449 99 R N 0.630 121.211 120.500 0.136 0.000 2.807 99 R HA 0.670 5.010 4.340 -0.000 0.000 0.276 99 R C -0.868 175.516 176.300 0.140 0.000 0.979 99 R CA -1.082 55.085 56.100 0.112 0.000 0.928 99 R CB 2.132 32.547 30.300 0.192 0.000 1.191 99 R HN 0.453 nan 8.270 nan 0.000 0.471 100 V N 3.095 123.011 119.914 0.004 0.000 2.540 100 V HA 0.545 4.665 4.120 -0.000 0.000 0.302 100 V C -0.889 175.131 176.094 -0.123 0.000 1.035 100 V CA -0.645 61.676 62.300 0.035 0.000 0.873 100 V CB 1.549 33.369 31.823 -0.004 0.000 0.992 100 V HN 0.499 nan 8.190 nan 0.000 0.428 101 F N 4.793 124.746 119.950 0.005 0.000 2.546 101 F HA 0.688 5.215 4.527 -0.000 0.000 0.320 101 F C -2.267 173.528 175.800 -0.009 0.000 1.076 101 F CA -2.491 55.509 58.000 -0.000 0.000 0.928 101 F CB 2.267 41.265 39.000 -0.002 0.000 1.189 101 F HN 0.303 nan 8.300 nan 0.000 0.465 102 P HA 0.262 nan 4.420 nan 0.000 0.274 102 P C -1.153 176.201 177.300 0.090 0.000 1.231 102 P CA -0.292 62.860 63.100 0.086 0.000 0.790 102 P CB 0.988 32.718 31.700 0.050 0.000 0.951 103 V N 3.282 123.221 119.914 0.042 0.000 2.444 103 V HA 0.550 4.670 4.120 -0.000 0.000 0.294 103 V C 0.129 176.226 176.094 0.004 0.000 1.022 103 V CA -0.406 61.904 62.300 0.017 0.000 0.850 103 V CB 1.241 33.063 31.823 -0.001 0.000 0.992 103 V HN 0.499 nan 8.190 nan 0.000 0.426 104 R N 3.297 123.797 120.500 -0.000 0.000 2.515 104 R HA 0.390 4.730 4.340 -0.000 0.000 0.291 104 R C -0.277 176.016 176.300 -0.011 0.000 1.046 104 R CA -0.410 55.688 56.100 -0.004 0.000 0.914 104 R CB 1.206 31.508 30.300 0.002 0.000 1.191 104 R HN 0.844 nan 8.270 nan 0.000 0.435 105 E N 2.577 122.769 120.200 -0.014 0.000 2.360 105 E HA -0.267 4.083 4.350 -0.000 0.000 0.238 105 E C 0.405 176.992 176.600 -0.022 0.000 1.186 105 E CA 0.960 57.350 56.400 -0.017 0.000 0.719 105 E CB -1.074 28.617 29.700 -0.015 0.000 1.236 105 E HN 1.169 nan 8.360 nan 0.000 0.386 106 G N -0.637 108.147 108.800 -0.026 0.000 2.179 106 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.260 106 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.260 106 G C 0.119 174.996 174.900 -0.038 0.000 0.977 106 G CA 0.916 45.995 45.100 -0.035 0.000 0.641 106 G HN 0.778 nan 8.290 nan 0.000 0.533 107 K N -0.454 119.928 120.400 -0.031 0.000 2.259 107 K HA 0.835 5.155 4.320 -0.000 0.000 0.252 107 K C -0.056 176.528 176.600 -0.026 0.000 0.936 107 K CA -0.759 55.507 56.287 -0.034 0.000 0.810 107 K CB 1.939 34.420 32.500 -0.032 0.000 1.143 107 K HN 1.263 nan 8.250 nan 0.000 0.427 108 L N 2.799 123.997 121.223 -0.041 0.000 2.534 108 L HA 0.258 4.598 4.340 -0.000 0.000 0.271 108 L C -0.418 176.451 176.870 -0.003 0.000 1.178 108 L CA 0.088 54.906 54.840 -0.036 0.000 0.907 108 L CB 0.362 42.355 42.059 -0.110 0.000 1.164 108 L HN 0.617 nan 8.230 nan 0.000 0.482 109 V N 7.431 127.384 119.914 0.065 0.000 2.427 109 V HA 0.505 4.625 4.120 -0.000 0.000 0.268 109 V C 0.307 176.504 176.094 0.172 0.000 1.046 109 V CA -0.208 62.143 62.300 0.084 0.000 0.970 109 V CB 0.144 32.015 31.823 0.080 0.000 1.001 109 V HN 0.966 nan 8.190 nan 0.000 0.476 110 R N 3.364 123.926 120.500 0.102 0.000 2.690 110 R HA 0.673 5.013 4.340 -0.000 0.000 0.269 110 R C -0.083 176.252 176.300 0.058 0.000 1.037 110 R CA -0.762 55.429 56.100 0.152 0.000 0.877 110 R CB 1.249 31.621 30.300 0.120 0.000 1.255 110 R HN 0.645 nan 8.270 nan 0.000 0.467 111 G N 0.066 108.915 108.800 0.080 0.000 2.606 111 G HA2 0.229 4.189 3.960 -0.000 0.000 0.252 111 G HA3 0.229 4.189 3.960 -0.000 0.000 0.252 111 G C 0.489 175.336 174.900 -0.088 0.000 1.206 111 G CA -0.264 44.848 45.100 0.020 0.000 0.861 111 G HN 0.604 nan 8.290 nan 0.000 0.561 112 T N 0.066 114.459 114.554 -0.268 0.000 2.759 112 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 112 T C 0.787 175.109 174.700 -0.630 0.000 1.042 112 T CA 1.209 62.943 62.100 -0.610 0.000 1.140 112 T CB -0.057 68.070 68.868 -1.235 0.000 0.864 112 T HN 0.571 nan 8.240 nan 0.000 0.455 113 W N 2.015 123.350 121.300 0.059 0.000 2.764 113 W HA 0.459 5.118 4.660 -0.000 0.000 0.427 113 W C 0.412 176.994 176.519 0.105 0.000 0.896 113 W CA -0.754 56.638 57.345 0.079 0.000 2.307 113 W CB -0.360 29.143 29.460 0.072 0.000 1.192 113 W HN 0.234 nan 8.180 nan 0.000 0.731 114 Q N 1.882 121.803 119.800 0.201 0.000 2.508 114 Q HA 0.197 4.537 4.340 -0.000 0.000 0.247 114 Q C -0.621 175.457 176.000 0.130 0.000 1.047 114 Q CA -0.042 55.886 55.803 0.210 0.000 0.783 114 Q CB 0.630 29.498 28.738 0.217 0.000 1.172 114 Q HN -0.091 nan 8.270 nan 0.000 0.515 115 N N 1.977 120.756 118.700 0.131 0.000 2.472 115 N HA 0.520 5.260 4.740 -0.000 0.000 0.289 115 N C -0.874 174.546 175.510 -0.150 0.000 1.156 115 N CA -0.378 52.625 53.050 -0.078 0.000 0.940 115 N CB 1.304 39.695 38.487 -0.159 0.000 1.200 115 N HN 0.450 nan 8.380 nan 0.000 0.511 116 I N 1.628 121.997 120.570 -0.334 0.000 2.321 116 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 116 I C -0.874 175.020 176.117 -0.372 0.000 0.998 116 I CA -0.396 60.782 61.300 -0.204 0.000 1.227 116 I CB 0.444 38.321 38.000 -0.205 0.000 1.368 116 I HN 0.230 nan 8.210 nan 0.000 0.466 117 F N 6.039 126.030 119.950 0.068 0.000 2.520 117 F HA 0.408 4.935 4.527 -0.000 0.000 0.322 117 F C -0.143 175.682 175.800 0.042 0.000 1.103 117 F CA -0.951 57.081 58.000 0.054 0.000 0.926 117 F CB 1.690 40.718 39.000 0.046 0.000 1.154 117 F HN 0.226 nan 8.300 nan 0.000 0.453 118 L N 4.278 125.632 121.223 0.217 0.000 2.410 118 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 118 L C -0.747 176.208 176.870 0.142 0.000 1.144 118 L CA -0.006 54.917 54.840 0.138 0.000 0.863 118 L CB 0.495 42.607 42.059 0.088 0.000 1.140 118 L HN 0.379 nan 8.230 nan 0.000 0.463 119 V N 4.884 124.850 119.914 0.087 0.000 2.350 119 V HA 0.345 4.465 4.120 -0.000 0.000 0.276 119 V C -0.074 176.024 176.094 0.007 0.000 1.028 119 V CA -0.657 61.675 62.300 0.053 0.000 0.860 119 V CB 1.015 32.868 31.823 0.050 0.000 0.990 119 V HN 0.801 nan 8.190 nan 0.000 0.453 120 E N 4.561 124.758 120.200 -0.005 0.000 2.146 120 E HA 0.437 4.787 4.350 -0.000 0.000 0.282 120 E C -0.003 176.516 176.600 -0.134 0.000 0.989 120 E CA -0.160 56.197 56.400 -0.071 0.000 0.799 120 E CB 1.181 30.846 29.700 -0.058 0.000 1.088 120 E HN 0.610 nan 8.360 nan 0.000 0.397 121 L N 3.241 124.322 121.223 -0.236 0.000 2.766 121 L HA 0.379 4.719 4.340 -0.000 0.000 0.242 121 L C 0.324 176.842 176.870 -0.587 0.000 1.136 121 L CA 0.082 54.639 54.840 -0.472 0.000 0.933 121 L CB 0.509 42.409 42.059 -0.265 0.000 1.241 121 L HN 0.476 nan 8.230 nan 0.000 0.522 122 D N 0.468 120.643 120.400 -0.376 0.000 2.940 122 D HA 0.221 4.861 4.640 -0.000 0.000 0.366 122 D C 0.518 176.710 176.300 -0.180 0.000 1.446 122 D CA -0.096 53.738 54.000 -0.278 0.000 0.780 122 D CB 0.601 41.238 40.800 -0.271 0.000 1.206 122 D HN 0.100 nan 8.370 nan 0.000 0.454 123 G N 0.725 109.426 108.800 -0.165 0.000 2.557 123 G HA2 0.488 4.448 3.960 -0.000 0.000 0.292 123 G HA3 0.488 4.448 3.960 -0.000 0.000 0.292 123 G C -2.372 172.497 174.900 -0.052 0.000 1.237 123 G CA -1.105 43.938 45.100 -0.094 0.000 0.978 123 G HN 0.087 nan 8.290 nan 0.000 0.498 124 P HA 0.304 nan 4.420 nan 0.000 0.275 124 P C -0.851 176.427 177.300 -0.036 0.000 1.227 124 P CA -0.228 62.858 63.100 -0.024 0.000 0.781 124 P CB 1.257 32.954 31.700 -0.005 0.000 0.906 125 R N 1.194 121.668 120.500 -0.043 0.000 2.750 125 R HA 0.273 4.613 4.340 -0.000 0.000 0.281 125 R C 1.394 177.680 176.300 -0.024 0.000 0.972 125 R CA -0.587 55.484 56.100 -0.048 0.000 0.912 125 R CB 1.605 31.846 30.300 -0.098 0.000 1.187 125 R HN 0.563 nan 8.270 nan 0.000 0.464 126 S N -0.112 115.581 115.700 -0.011 0.000 2.414 126 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 126 S C 0.691 175.304 174.600 0.021 0.000 1.022 126 S CA 0.920 59.123 58.200 0.004 0.000 0.958 126 S CB 0.080 63.282 63.200 0.003 0.000 0.797 126 S HN 0.705 nan 8.310 nan 0.000 0.493 127 E N 1.435 121.652 120.200 0.029 0.000 2.409 127 E HA 0.598 4.948 4.350 -0.000 0.000 0.259 127 E C -1.059 175.594 176.600 0.087 0.000 0.932 127 E CA -0.976 55.481 56.400 0.095 0.000 0.809 127 E CB 0.712 30.482 29.700 0.116 0.000 1.341 127 E HN 0.252 nan 8.360 nan 0.000 0.405 128 R N 1.283 121.819 120.500 0.059 0.000 2.265 128 R HA 0.370 4.710 4.340 -0.000 0.000 0.319 128 R C -0.636 175.833 176.300 0.282 0.000 1.006 128 R CA -0.604 55.499 56.100 0.004 0.000 0.880 128 R CB 0.681 30.915 30.300 -0.110 0.000 1.077 128 R HN 0.798 nan 8.270 nan 0.000 0.454 129 H N 3.513 122.803 119.070 0.366 0.000 2.581 129 H HA 0.385 4.941 4.556 -0.000 0.000 0.308 129 H C -0.606 174.720 175.328 -0.003 0.000 1.040 129 H CA -0.713 55.377 56.048 0.071 0.000 1.231 129 H CB 0.642 30.476 29.762 0.120 0.000 1.396 129 H HN 0.402 nan 8.280 nan 0.000 0.467 130 I N 4.835 125.427 120.570 0.038 0.000 2.336 130 I HA 0.112 4.281 4.170 -0.000 0.000 0.292 130 I C 0.248 176.311 176.117 -0.090 0.000 0.991 130 I CA -0.341 60.925 61.300 -0.055 0.000 1.227 130 I CB 1.880 39.880 38.000 0.000 0.000 1.366 130 I HN 0.547 nan 8.210 nan 0.000 0.466 131 T N 5.762 120.254 114.554 -0.104 0.000 2.806 131 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 131 T C -0.224 174.539 174.700 0.106 0.000 0.966 131 T CA -0.421 61.690 62.100 0.018 0.000 1.060 131 T CB 1.279 70.166 68.868 0.031 0.000 0.927 131 T HN 0.206 nan 8.240 nan 0.000 0.485 132 V N 3.618 123.599 119.914 0.111 0.000 2.444 132 V HA 0.457 4.577 4.120 -0.000 0.000 0.294 132 V C -0.050 176.073 176.094 0.049 0.000 1.022 132 V CA -0.743 61.606 62.300 0.082 0.000 0.850 132 V CB 1.570 33.430 31.823 0.061 0.000 0.992 132 V HN 0.865 nan 8.190 nan 0.000 0.426 133 E N 4.326 124.509 120.200 -0.027 0.000 2.199 133 E HA 0.649 4.999 4.350 -0.000 0.000 0.265 133 E C -1.683 174.819 176.600 -0.164 0.000 0.882 133 E CA -0.770 55.475 56.400 -0.258 0.000 0.759 133 E CB 1.782 31.260 29.700 -0.369 0.000 1.148 133 E HN 0.592 nan 8.360 nan 0.000 0.412 134 I N 4.568 125.043 120.570 -0.158 0.000 2.378 134 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 134 I C -0.853 175.190 176.117 -0.124 0.000 0.992 134 I CA -0.706 60.548 61.300 -0.077 0.000 1.154 134 I CB 1.464 39.462 38.000 -0.003 0.000 1.315 134 I HN 0.408 nan 8.210 nan 0.000 0.448 135 L N 6.075 127.237 121.223 -0.101 0.000 2.409 135 L HA 1.024 5.364 4.340 -0.000 0.000 0.272 135 L C -0.161 176.664 176.870 -0.075 0.000 0.980 135 L CA 0.370 55.148 54.840 -0.104 0.000 0.826 135 L CB 1.542 43.536 42.059 -0.108 0.000 1.268 135 L HN 0.784 nan 8.230 nan 0.000 0.407 136 G N 3.679 112.429 108.800 -0.082 0.000 2.360 136 G HA2 0.302 4.262 3.960 -0.000 0.000 0.276 136 G HA3 0.302 4.262 3.960 -0.000 0.000 0.276 136 G C -1.681 173.161 174.900 -0.097 0.000 1.256 136 G CA -0.047 45.009 45.100 -0.074 0.000 0.890 136 G HN 0.761 nan 8.290 nan 0.000 0.486 137 E N 0.000 120.155 120.200 -0.076 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 137 E CA 0.000 56.356 56.400 -0.074 0.000 0.976 137 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440