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 1n18_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 T N 0.383 114.961 114.554 0.039 0.000 3.040 2 T HA 0.237 4.588 4.350 0.000 0.000 0.252 2 T C 0.595 175.350 174.700 0.092 0.000 1.064 2 T CA 1.078 63.215 62.100 0.063 0.000 1.110 2 T CB -0.064 68.840 68.868 0.059 0.000 0.921 2 T HN 0.528 nan 8.240 nan 0.000 0.480 3 K N 0.614 121.062 120.400 0.080 0.000 2.426 3 K HA 0.797 5.117 4.320 0.000 0.000 0.251 3 K C -1.297 175.343 176.600 0.067 0.000 0.941 3 K CA -0.709 55.641 56.287 0.105 0.000 0.808 3 K CB 2.651 35.215 32.500 0.107 0.000 1.265 3 K HN 0.150 nan 8.250 nan 0.000 0.432 4 A N 1.033 123.910 122.820 0.095 0.000 2.609 4 A HA 0.805 5.125 4.320 0.000 0.000 0.291 4 A C -1.784 175.893 177.584 0.156 0.000 1.096 4 A CA -0.697 51.365 52.037 0.043 0.000 0.684 4 A CB 2.029 20.950 19.000 -0.132 0.000 1.282 4 A HN 0.402 nan 8.150 nan 0.000 0.412 5 V N -0.701 119.278 119.914 0.109 0.000 3.120 5 V HA 0.849 4.969 4.120 0.000 0.000 0.303 5 V C -1.070 175.094 176.094 0.117 0.000 1.238 5 V CA 0.253 62.633 62.300 0.134 0.000 1.008 5 V CB 2.034 33.865 31.823 0.013 0.000 1.064 5 V HN 2.295 nan 8.190 nan 0.000 0.434 6 A N 4.589 127.496 122.820 0.146 0.000 2.398 6 A HA 0.822 5.142 4.320 0.000 0.000 0.301 6 A C -1.369 176.237 177.584 0.037 0.000 1.041 6 A CA -0.485 51.609 52.037 0.095 0.000 0.711 6 A CB 1.944 21.049 19.000 0.175 0.000 1.240 6 A HN 1.095 nan 8.150 nan 0.000 0.420 7 V N 4.081 124.002 119.914 0.011 0.000 2.333 7 V HA 0.282 4.402 4.120 0.000 0.000 0.274 7 V C -0.104 175.986 176.094 -0.005 0.000 1.028 7 V CA -0.180 62.118 62.300 -0.004 0.000 0.851 7 V CB 0.836 32.652 31.823 -0.011 0.000 1.000 7 V HN 0.739 nan 8.190 nan 0.000 0.456 8 L N 6.208 127.429 121.223 -0.003 0.000 2.319 8 L HA 0.544 4.885 4.340 0.000 0.000 0.280 8 L C 0.154 177.012 176.870 -0.022 0.000 1.099 8 L CA -0.034 54.800 54.840 -0.009 0.000 0.828 8 L CB 0.492 42.554 42.059 0.006 0.000 1.150 8 L HN 0.572 nan 8.230 nan 0.000 0.442 9 K N 1.921 122.304 120.400 -0.029 0.000 2.532 9 K HA 0.803 5.123 4.320 0.000 0.000 0.265 9 K C -0.356 176.222 176.600 -0.038 0.000 0.948 9 K CA -0.762 55.506 56.287 -0.031 0.000 0.842 9 K CB 2.662 35.147 32.500 -0.025 0.000 1.392 9 K HN 0.704 nan 8.250 nan 0.000 0.436 10 G N -0.094 108.685 108.800 -0.036 0.000 2.815 10 G HA2 0.163 4.123 3.960 0.000 0.000 0.305 10 G HA3 0.163 4.123 3.960 0.000 0.000 0.305 10 G C -0.723 174.159 174.900 -0.029 0.000 1.277 10 G CA -0.425 44.653 45.100 -0.038 0.000 0.795 10 G HN 0.505 nan 8.290 nan 0.000 0.528 11 D N -0.220 120.165 120.400 -0.026 0.000 2.348 11 D HA 0.156 4.797 4.640 0.000 0.000 0.211 11 D C 1.419 177.709 176.300 -0.017 0.000 0.998 11 D CA 0.926 54.915 54.000 -0.018 0.000 0.873 11 D CB 0.763 41.555 40.800 -0.014 0.000 0.925 11 D HN 0.404 nan 8.370 nan 0.000 0.524 12 G N 1.123 109.910 108.800 -0.021 0.000 2.890 12 G HA2 0.291 4.251 3.960 0.000 0.000 0.189 12 G HA3 0.291 4.251 3.960 0.000 0.000 0.189 12 G C -1.583 173.303 174.900 -0.023 0.000 1.342 12 G CA -0.477 44.612 45.100 -0.019 0.000 1.026 12 G HN -0.103 nan 8.290 nan 0.000 0.579 13 P HA 0.112 nan 4.420 nan 0.000 0.240 13 P C 0.266 177.544 177.300 -0.036 0.000 1.190 13 P CA 0.075 63.159 63.100 -0.026 0.000 0.781 13 P CB 0.263 31.949 31.700 -0.022 0.000 0.931 14 V N 3.153 123.038 119.914 -0.047 0.000 2.485 14 V HA 0.050 4.171 4.120 0.000 0.000 0.287 14 V C 0.603 176.667 176.094 -0.050 0.000 1.022 14 V CA 0.559 62.822 62.300 -0.062 0.000 1.067 14 V CB -0.384 31.387 31.823 -0.086 0.000 0.967 14 V HN 0.348 nan 8.190 nan 0.000 0.479 15 Q N 4.030 123.802 119.800 -0.046 0.000 2.534 15 Q HA 0.870 5.210 4.340 0.000 0.000 0.290 15 Q C -0.473 175.506 176.000 -0.034 0.000 0.991 15 Q CA -0.839 54.943 55.803 -0.035 0.000 0.783 15 Q CB 2.738 31.459 28.738 -0.029 0.000 1.470 15 Q HN 0.794 nan 8.270 nan 0.000 0.406 16 G N 0.246 109.030 108.800 -0.026 0.000 2.349 16 G HA2 0.497 4.457 3.960 0.000 0.000 0.294 16 G HA3 0.497 4.457 3.960 0.000 0.000 0.294 16 G C -1.864 173.020 174.900 -0.027 0.000 1.380 16 G CA -0.873 44.209 45.100 -0.028 0.000 0.811 16 G HN 0.548 nan 8.290 nan 0.000 0.519 17 I N 0.899 121.443 120.570 -0.043 0.000 2.478 17 I HA 0.412 4.582 4.170 0.000 0.000 0.287 17 I C -0.877 175.168 176.117 -0.119 0.000 1.042 17 I CA -0.812 60.451 61.300 -0.063 0.000 1.067 17 I CB 1.938 39.900 38.000 -0.064 0.000 1.233 17 I HN 0.168 nan 8.210 nan 0.000 0.431 18 I N 5.679 126.171 120.570 -0.130 0.000 2.389 18 I HA 0.365 4.535 4.170 0.000 0.000 0.288 18 I C -0.293 175.561 176.117 -0.439 0.000 0.999 18 I CA -0.582 60.553 61.300 -0.275 0.000 1.129 18 I CB 1.465 39.373 38.000 -0.154 0.000 1.288 18 I HN 0.533 nan 8.210 nan 0.000 0.444 19 N N 6.087 124.299 118.700 -0.812 0.000 2.492 19 N HA 0.592 5.332 4.740 0.000 0.000 0.289 19 N C -1.135 173.779 175.510 -0.994 0.000 1.133 19 N CA -0.199 52.287 53.050 -0.940 0.000 0.961 19 N CB 2.058 39.567 38.487 -1.630 0.000 1.186 19 N HN 0.262 nan 8.380 nan 0.000 0.493 20 F N -0.015 119.695 119.950 -0.400 0.000 2.556 20 F HA 0.355 4.882 4.527 0.000 0.000 0.314 20 F C 0.282 176.115 175.800 0.057 0.000 1.106 20 F CA -0.756 57.184 58.000 -0.099 0.000 0.911 20 F CB 2.305 41.278 39.000 -0.046 0.000 1.190 20 F HN 0.340 nan 8.300 nan 0.000 0.448 21 E N 2.392 122.838 120.200 0.410 0.000 2.304 21 E HA 0.284 4.634 4.350 0.000 0.000 0.277 21 E C -1.813 174.939 176.600 0.253 0.000 0.898 21 E CA -0.686 55.923 56.400 0.348 0.000 0.764 21 E CB 1.980 31.958 29.700 0.463 0.000 1.216 21 E HN 0.696 nan 8.360 nan 0.000 0.419 22 Q N 4.840 124.745 119.800 0.176 0.000 2.347 22 Q HA 0.235 4.575 4.340 0.000 0.000 0.265 22 Q C 0.157 176.214 176.000 0.095 0.000 1.024 22 Q CA -0.372 55.508 55.803 0.129 0.000 0.731 22 Q CB 1.346 30.151 28.738 0.111 0.000 1.245 22 Q HN 0.639 nan 8.270 nan 0.000 0.472 23 K N 2.370 122.819 120.400 0.080 0.000 2.057 23 K HA -0.061 4.259 4.320 0.000 0.000 0.207 23 K C -0.214 176.414 176.600 0.047 0.000 1.049 23 K CA 1.283 57.605 56.287 0.058 0.000 0.931 23 K CB 0.483 33.010 32.500 0.044 0.000 0.714 23 K HN 0.511 nan 8.250 nan 0.000 0.440 24 E N -0.630 119.598 120.200 0.046 0.000 2.266 24 E HA 0.041 4.392 4.350 0.000 0.000 0.268 24 E C 0.367 176.990 176.600 0.040 0.000 0.879 24 E CA -0.076 56.346 56.400 0.037 0.000 0.762 24 E CB 1.944 31.662 29.700 0.030 0.000 1.199 24 E HN 0.192 nan 8.360 nan 0.000 0.422 25 S N 1.738 117.458 115.700 0.033 0.000 2.420 25 S HA -0.211 4.260 4.470 0.000 0.000 0.237 25 S C 0.942 175.562 174.600 0.032 0.000 1.023 25 S CA 1.595 59.814 58.200 0.032 0.000 0.991 25 S CB -0.224 62.989 63.200 0.022 0.000 0.792 25 S HN 0.568 nan 8.310 nan 0.000 0.488 26 N N 1.436 120.153 118.700 0.030 0.000 2.214 26 N HA 0.260 5.000 4.740 0.000 0.000 0.214 26 N C 0.432 175.962 175.510 0.034 0.000 1.132 26 N CA 0.242 53.309 53.050 0.029 0.000 0.856 26 N CB -0.042 38.457 38.487 0.020 0.000 1.020 26 N HN 0.438 nan 8.380 nan 0.000 0.509 27 G N 1.030 109.854 108.800 0.041 0.000 2.552 27 G HA2 0.537 4.498 3.960 0.000 0.000 0.318 27 G HA3 0.537 4.498 3.960 0.000 0.000 0.318 27 G C -2.716 172.219 174.900 0.059 0.000 1.240 27 G CA -1.308 43.819 45.100 0.045 0.000 1.002 27 G HN 0.064 nan 8.290 nan 0.000 0.493 28 P HA 0.338 nan 4.420 nan 0.000 0.276 28 P C -0.761 176.601 177.300 0.104 0.000 1.252 28 P CA -0.340 62.807 63.100 0.079 0.000 0.802 28 P CB 1.673 33.414 31.700 0.068 0.000 1.035 29 V N 2.083 122.076 119.914 0.132 0.000 2.398 29 V HA 0.268 4.388 4.120 0.000 0.000 0.286 29 V C 0.594 176.808 176.094 0.200 0.000 1.026 29 V CA -0.556 61.853 62.300 0.183 0.000 0.868 29 V CB 1.183 33.140 31.823 0.223 0.000 0.982 29 V HN 0.446 nan 8.190 nan 0.000 0.443 30 K N 3.425 123.967 120.400 0.236 0.000 2.201 30 K HA 0.676 4.996 4.320 0.000 0.000 0.278 30 K C -1.109 175.702 176.600 0.352 0.000 1.027 30 K CA -0.471 55.973 56.287 0.263 0.000 0.909 30 K CB 1.885 34.519 32.500 0.223 0.000 1.062 30 K HN 0.455 nan 8.250 nan 0.000 0.465 31 V N 3.861 123.927 119.914 0.254 0.000 2.487 31 V HA 0.542 4.662 4.120 0.000 0.000 0.298 31 V C -1.044 175.163 176.094 0.189 0.000 1.028 31 V CA -0.821 61.492 62.300 0.021 0.000 0.860 31 V CB 0.546 32.328 31.823 -0.069 0.000 0.991 31 V HN 0.947 nan 8.190 nan 0.000 0.427 32 W N 3.487 124.682 121.300 -0.175 0.000 3.248 32 W HA 0.921 5.581 4.660 0.000 0.000 0.311 32 W C -0.186 176.267 176.519 -0.109 0.000 1.258 32 W CA -0.051 57.227 57.345 -0.112 0.000 1.191 32 W CB 1.175 30.593 29.460 -0.070 0.000 1.389 32 W HN 1.030 nan 8.180 nan 0.000 0.561 33 G N 0.926 109.720 108.800 -0.010 0.000 2.398 33 G HA2 0.554 4.514 3.960 0.000 0.000 0.251 33 G HA3 0.554 4.514 3.960 0.000 0.000 0.251 33 G C -1.067 173.812 174.900 -0.035 0.000 1.277 33 G CA -0.192 44.852 45.100 -0.093 0.000 0.927 33 G HN 1.744 nan 8.290 nan 0.000 0.477 34 S N -1.225 114.440 115.700 -0.058 0.000 2.550 34 S HA 0.816 5.286 4.470 0.000 0.000 0.270 34 S C -1.182 173.381 174.600 -0.062 0.000 1.145 34 S CA -0.779 57.389 58.200 -0.054 0.000 0.852 34 S CB 1.931 65.116 63.200 -0.024 0.000 1.119 34 S HN 1.069 nan 8.310 nan 0.000 0.465 35 I N 1.705 122.232 120.570 -0.072 0.000 2.582 35 I HA 0.535 4.705 4.170 0.000 0.000 0.292 35 I C -0.479 175.599 176.117 -0.066 0.000 1.066 35 I CA -0.769 60.488 61.300 -0.070 0.000 1.053 35 I CB 2.409 40.352 38.000 -0.095 0.000 1.241 35 I HN 0.888 nan 8.210 nan 0.000 0.421 36 K N 2.707 123.073 120.400 -0.057 0.000 2.395 36 K HA 0.835 5.155 4.320 0.000 0.000 0.245 36 K C 0.475 177.040 176.600 -0.058 0.000 1.017 36 K CA -0.501 55.756 56.287 -0.049 0.000 0.852 36 K CB 2.053 34.534 32.500 -0.033 0.000 1.311 36 K HN 0.755 nan 8.250 nan 0.000 0.452 37 G N 0.173 108.944 108.800 -0.048 0.000 2.141 37 G HA2 -0.209 3.752 3.960 0.000 0.000 0.242 37 G HA3 -0.209 3.752 3.960 0.000 0.000 0.242 37 G C -0.279 174.579 174.900 -0.069 0.000 0.982 37 G CA 0.209 45.280 45.100 -0.048 0.000 0.662 37 G HN 0.353 nan 8.290 nan 0.000 0.527 38 L N 1.295 122.464 121.223 -0.091 0.000 2.399 38 L HA 0.633 4.973 4.340 0.000 0.000 0.265 38 L C 1.400 178.276 176.870 0.009 0.000 1.089 38 L CA -0.391 54.361 54.840 -0.146 0.000 0.802 38 L CB 1.300 43.179 42.059 -0.301 0.000 1.180 38 L HN 0.318 nan 8.230 nan 0.000 0.454 39 T N -1.910 112.714 114.554 0.118 0.000 2.913 39 T HA 0.139 4.489 4.350 0.000 0.000 0.297 39 T C -0.009 174.828 174.700 0.228 0.000 1.029 39 T CA -0.792 61.406 62.100 0.162 0.000 1.104 39 T CB 1.079 70.047 68.868 0.168 0.000 0.964 39 T HN 0.635 nan 8.240 nan 0.000 0.532 40 E N 1.074 121.339 120.200 0.109 0.000 2.502 40 E HA 0.367 4.717 4.350 0.000 0.000 0.261 40 E C 0.764 177.387 176.600 0.038 0.000 0.974 40 E CA 0.887 57.330 56.400 0.072 0.000 0.936 40 E CB -0.488 29.232 29.700 0.034 0.000 0.926 40 E HN 1.157 nan 8.360 nan 0.000 0.459 41 G N 2.364 111.169 108.800 0.009 0.000 2.362 41 G HA2 -0.138 3.822 3.960 0.000 0.000 0.517 41 G HA3 -0.138 3.822 3.960 0.000 0.000 0.517 41 G C -0.905 173.897 174.900 -0.163 0.000 1.256 41 G CA -0.552 44.500 45.100 -0.080 0.000 1.027 41 G HN 0.557 nan 8.290 nan 0.000 0.491 42 L N 1.210 122.298 121.223 -0.225 0.000 2.397 42 L HA 0.543 4.883 4.340 0.000 0.000 0.271 42 L C 0.123 176.731 176.870 -0.437 0.000 1.148 42 L CA -0.539 54.177 54.840 -0.206 0.000 0.825 42 L CB 0.889 42.890 42.059 -0.096 0.000 1.117 42 L HN 0.560 nan 8.230 nan 0.000 0.456 43 H N 1.387 120.472 119.070 0.026 0.000 2.877 43 H HA 0.205 4.762 4.556 0.000 0.000 0.347 43 H C -0.003 175.376 175.328 0.085 0.000 1.042 43 H CA -0.645 55.439 56.048 0.061 0.000 1.276 43 H CB 1.972 31.757 29.762 0.038 0.000 1.681 43 H HN 0.761 nan 8.280 nan 0.000 0.521 44 G N 1.505 110.452 108.800 0.245 0.000 2.474 44 G HA2 0.158 4.118 3.960 0.000 0.000 0.233 44 G HA3 0.158 4.118 3.960 0.000 0.000 0.233 44 G C -0.916 174.035 174.900 0.084 0.000 1.278 44 G CA 0.227 45.407 45.100 0.134 0.000 0.861 44 G HN 0.377 nan 8.290 nan 0.000 0.567 45 F N 2.443 122.085 119.950 -0.513 0.000 2.831 45 F HA 0.474 5.001 4.527 0.000 0.000 0.346 45 F C -0.494 175.049 175.800 -0.428 0.000 1.224 45 F CA -0.909 56.893 58.000 -0.330 0.000 1.048 45 F CB 1.044 39.986 39.000 -0.098 0.000 1.339 45 F HN 0.677 nan 8.300 nan 0.000 0.514 46 H N 2.348 121.402 119.070 -0.027 0.000 2.985 46 H HA 0.698 5.254 4.556 0.000 0.000 0.360 46 H C -1.396 173.892 175.328 -0.065 0.000 1.221 46 H CA -1.420 54.564 56.048 -0.107 0.000 1.121 46 H CB 1.874 31.460 29.762 -0.293 0.000 1.854 46 H HN 0.170 nan 8.280 nan 0.000 0.551 47 V N 2.358 122.329 119.914 0.095 0.000 2.364 47 V HA 0.136 4.256 4.120 0.000 0.000 0.272 47 V C 0.025 176.205 176.094 0.143 0.000 1.036 47 V CA -0.432 61.915 62.300 0.079 0.000 0.880 47 V CB 0.252 32.094 31.823 0.033 0.000 0.991 47 V HN 0.700 nan 8.190 nan 0.000 0.460 48 H N 2.797 121.861 119.070 -0.009 0.000 2.482 48 H HA 0.194 4.750 4.556 0.000 0.000 0.344 48 H C 0.913 176.166 175.328 -0.127 0.000 1.151 48 H CA -0.333 55.722 56.048 0.012 0.000 1.300 48 H CB 2.156 31.951 29.762 0.057 0.000 1.494 48 H HN 0.767 nan 8.280 nan 0.000 0.542 49 E N 2.286 122.400 120.200 -0.142 0.000 2.086 49 E HA -0.175 4.175 4.350 0.000 0.000 0.200 49 E C -0.435 175.795 176.600 -0.616 0.000 1.012 49 E CA 1.344 57.455 56.400 -0.481 0.000 0.812 49 E CB 0.182 29.390 29.700 -0.822 0.000 0.743 49 E HN 0.265 nan 8.360 nan 0.000 0.453 50 F N -0.763 119.193 119.950 0.009 0.000 2.421 50 F HA 0.414 4.941 4.527 0.000 0.000 0.337 50 F C 1.009 176.784 175.800 -0.040 0.000 1.105 50 F CA -0.645 57.340 58.000 -0.026 0.000 1.049 50 F CB 1.689 40.688 39.000 -0.002 0.000 1.139 50 F HN -0.117 nan 8.300 nan 0.000 0.479 51 G N 1.246 110.122 108.800 0.127 0.000 3.741 51 G HA2 0.085 4.046 3.960 0.000 0.000 0.263 51 G HA3 0.085 4.046 3.960 0.000 0.000 0.263 51 G C -0.758 174.171 174.900 0.049 0.000 1.175 51 G CA -0.163 44.959 45.100 0.037 0.000 1.642 51 G HN 0.511 nan 8.290 nan 0.000 0.644 52 D N 0.268 120.720 120.400 0.085 0.000 2.441 52 D HA 0.104 4.744 4.640 0.000 0.000 0.231 52 D C 0.203 176.518 176.300 0.023 0.000 1.073 52 D CA -0.519 53.505 54.000 0.041 0.000 0.850 52 D CB 0.566 41.384 40.800 0.030 0.000 1.062 52 D HN 0.233 nan 8.370 nan 0.000 0.524 53 N N 2.440 121.141 118.700 0.002 0.000 2.238 53 N HA -0.060 4.680 4.740 0.000 0.000 0.222 53 N C 1.167 176.670 175.510 -0.011 0.000 1.133 53 N CA 0.096 53.141 53.050 -0.008 0.000 0.854 53 N CB 0.524 39.002 38.487 -0.015 0.000 1.041 53 N HN 0.424 nan 8.380 nan 0.000 0.510 54 T N -2.580 111.966 114.554 -0.012 0.000 2.881 54 T HA -0.035 4.315 4.350 0.000 0.000 0.270 54 T C 1.198 175.890 174.700 -0.013 0.000 1.068 54 T CA 0.976 63.067 62.100 -0.016 0.000 1.131 54 T CB -0.038 68.817 68.868 -0.022 0.000 0.871 54 T HN 0.156 nan 8.240 nan 0.000 0.479 55 A N 0.421 123.235 122.820 -0.010 0.000 2.793 55 A HA 0.742 5.062 4.320 0.000 0.000 0.301 55 A C 1.252 178.831 177.584 -0.008 0.000 1.172 55 A CA 0.067 52.100 52.037 -0.007 0.000 0.973 55 A CB -0.786 18.212 19.000 -0.003 0.000 1.164 55 A HN 1.164 nan 8.150 nan 0.000 0.542 56 G N -0.672 108.120 108.800 -0.013 0.000 2.552 56 G HA2 -0.347 3.613 3.960 0.000 0.000 0.265 56 G HA3 -0.347 3.613 3.960 0.000 0.000 0.265 56 G C 1.034 175.918 174.900 -0.027 0.000 1.234 56 G CA 0.109 45.196 45.100 -0.021 0.000 0.944 56 G HN 0.848 nan 8.290 nan 0.000 0.568 57 c N 0.500 119.074 118.600 -0.044 0.000 2.456 57 c HA 0.174 4.745 4.570 0.000 0.000 0.279 57 c C 3.078 177.141 174.090 -0.046 0.000 1.427 57 c CA 1.659 57.944 56.329 -0.073 0.000 1.778 57 c CB -1.538 40.898 42.510 -0.122 0.000 1.842 57 c HN 0.825 nan 8.230 nan 0.000 0.531 58 T N 1.682 116.228 114.554 -0.013 0.000 2.833 58 T HA -0.135 4.215 4.350 0.000 0.000 0.269 58 T C 1.846 176.574 174.700 0.048 0.000 1.054 58 T CA 1.951 64.063 62.100 0.020 0.000 1.135 58 T CB -0.300 68.579 68.868 0.018 0.000 0.869 58 T HN 0.773 nan 8.240 nan 0.000 0.466 59 S N 1.146 116.869 115.700 0.039 0.000 2.603 59 S HA 0.361 4.831 4.470 0.000 0.000 0.220 59 S C 2.128 176.810 174.600 0.136 0.000 0.967 59 S CA 0.304 58.540 58.200 0.060 0.000 0.920 59 S CB -0.219 62.993 63.200 0.020 0.000 0.773 59 S HN 0.477 nan 8.310 nan 0.000 0.529 60 A N 1.576 124.475 122.820 0.132 0.000 2.172 60 A HA 0.480 4.800 4.320 0.000 0.000 0.216 60 A C 1.592 179.381 177.584 0.341 0.000 1.154 60 A CA 0.699 52.854 52.037 0.196 0.000 0.701 60 A CB -1.279 17.751 19.000 0.050 0.000 0.789 60 A HN 1.363 nan 8.150 nan 0.000 0.465 61 G N -0.930 108.079 108.800 0.349 0.000 2.693 61 G HA2 -0.160 3.801 3.960 0.000 0.000 0.226 61 G HA3 -0.160 3.801 3.960 0.000 0.000 0.226 61 G C -2.434 172.643 174.900 0.295 0.000 1.354 61 G CA -0.219 45.094 45.100 0.355 0.000 0.873 61 G HN 0.495 nan 8.290 nan 0.000 0.562 62 P HA 0.262 nan 4.420 nan 0.000 0.289 62 P C -0.082 177.072 177.300 -0.244 0.000 1.299 62 P CA -0.436 62.620 63.100 -0.074 0.000 0.766 62 P CB 0.330 31.936 31.700 -0.157 0.000 1.226 63 H N -1.019 117.702 119.070 -0.581 0.000 2.897 63 H HA 0.037 4.593 4.556 0.000 0.000 0.347 63 H C 0.130 175.256 175.328 -0.337 0.000 1.068 63 H CA -0.504 55.207 56.048 -0.562 0.000 1.426 63 H CB -0.041 29.464 29.762 -0.428 0.000 1.410 63 H HN 0.349 nan 8.280 nan 0.000 0.597 64 F N 3.379 123.198 119.950 -0.218 0.000 2.571 64 F HA -0.094 4.433 4.527 0.000 0.000 0.390 64 F C 0.391 176.068 175.800 -0.205 0.000 1.043 64 F CA -0.106 57.760 58.000 -0.222 0.000 1.164 64 F CB 0.162 39.068 39.000 -0.156 0.000 1.049 64 F HN 0.541 nan 8.300 nan 0.000 0.552 65 N N 8.262 126.672 118.700 -0.484 0.000 2.687 65 N HA 0.250 4.990 4.740 0.000 0.000 0.275 65 N C -1.972 173.239 175.510 -0.499 0.000 1.789 65 N CA -1.619 51.143 53.050 -0.481 0.000 0.806 65 N CB 0.520 38.747 38.487 -0.433 0.000 1.256 65 N HN 0.259 nan 8.380 nan 0.000 0.500 66 P HA -0.081 nan 4.420 nan 0.000 0.220 66 P C 0.764 177.835 177.300 -0.382 0.000 1.148 66 P CA 0.819 63.528 63.100 -0.651 0.000 0.803 66 P CB 0.517 31.505 31.700 -1.187 0.000 0.782 67 L N -0.893 120.143 121.223 -0.311 0.000 2.611 67 L HA 0.147 4.487 4.340 0.000 0.000 0.229 67 L C 0.445 177.262 176.870 -0.089 0.000 1.137 67 L CA -0.063 54.691 54.840 -0.143 0.000 0.901 67 L CB -0.714 41.285 42.059 -0.100 0.000 1.098 67 L HN -0.148 nan 8.230 nan 0.000 0.456 68 S N 0.955 116.592 115.700 -0.105 0.000 3.628 68 S HA -0.173 4.297 4.470 0.000 0.000 0.373 68 S C 0.422 175.017 174.600 -0.008 0.000 0.968 68 S CA 0.715 58.883 58.200 -0.053 0.000 1.215 68 S CB -1.008 62.166 63.200 -0.043 0.000 0.912 68 S HN 0.513 nan 8.310 nan 0.000 0.495 69 R N 0.276 120.798 120.500 0.036 0.000 2.875 69 R HA 0.529 4.869 4.340 0.000 0.000 0.251 69 R C 0.080 176.425 176.300 0.074 0.000 1.123 69 R CA -1.065 55.053 56.100 0.031 0.000 1.064 69 R CB 0.948 31.241 30.300 -0.012 0.000 1.205 69 R HN 0.149 nan 8.270 nan 0.000 0.503 70 K N 0.752 121.128 120.400 -0.041 0.000 2.154 70 K HA 0.095 4.415 4.320 0.000 0.000 0.264 70 K C -0.194 176.143 176.600 -0.439 0.000 1.008 70 K CA -0.451 55.776 56.287 -0.100 0.000 0.937 70 K CB 0.610 33.068 32.500 -0.069 0.000 1.002 70 K HN 0.444 nan 8.250 nan 0.000 0.469 71 H N -0.263 118.389 119.070 -0.697 0.000 2.948 71 H HA 0.232 4.788 4.556 0.000 0.000 0.351 71 H C 0.125 175.233 175.328 -0.366 0.000 1.079 71 H CA 1.380 56.922 56.048 -0.843 0.000 1.407 71 H CB 0.543 30.090 29.762 -0.357 0.000 1.373 71 H HN 0.693 nan 8.280 nan 0.000 0.605 72 G N 1.316 109.509 108.800 -1.012 0.000 2.554 72 G HA2 0.468 4.428 3.960 0.000 0.000 0.306 72 G HA3 0.468 4.428 3.960 0.000 0.000 0.306 72 G C -0.510 174.077 174.900 -0.522 0.000 1.320 72 G CA -0.488 44.259 45.100 -0.588 0.000 0.800 72 G HN 0.876 nan 8.290 nan 0.000 0.481 73 G N -0.451 108.207 108.800 -0.237 0.000 2.476 73 G HA2 0.560 4.520 3.960 0.000 0.000 0.286 73 G HA3 0.560 4.520 3.960 0.000 0.000 0.286 73 G C -0.715 174.145 174.900 -0.067 0.000 1.177 73 G CA -0.738 44.296 45.100 -0.110 0.000 0.870 73 G HN 0.370 nan 8.290 nan 0.000 0.528 74 P HA -0.105 nan 4.420 nan 0.000 0.217 74 P C 0.943 178.250 177.300 0.012 0.000 1.148 74 P CA 1.064 64.180 63.100 0.027 0.000 0.828 74 P CB 0.338 32.082 31.700 0.074 0.000 0.783 75 K N -0.142 120.260 120.400 0.003 0.000 2.437 75 K HA 0.146 4.466 4.320 0.000 0.000 0.198 75 K C -0.033 176.558 176.600 -0.016 0.000 1.024 75 K CA 0.033 56.321 56.287 0.001 0.000 1.148 75 K CB -0.207 32.298 32.500 0.007 0.000 0.860 75 K HN 0.222 nan 8.250 nan 0.000 0.515 76 D N 1.136 121.514 120.400 -0.037 0.000 2.210 76 D HA 0.022 4.662 4.640 0.000 0.000 0.249 76 D C 1.216 177.488 176.300 -0.047 0.000 1.062 76 D CA -0.252 53.718 54.000 -0.050 0.000 0.891 76 D CB 1.507 42.257 40.800 -0.084 0.000 1.186 76 D HN -0.116 nan 8.370 nan 0.000 0.432 77 E N 1.070 121.246 120.200 -0.039 0.000 2.072 77 E HA -0.184 4.167 4.350 0.000 0.000 0.191 77 E C -0.027 176.545 176.600 -0.047 0.000 0.985 77 E CA 0.844 57.224 56.400 -0.033 0.000 0.801 77 E CB 0.277 29.962 29.700 -0.025 0.000 0.750 77 E HN 0.395 nan 8.360 nan 0.000 0.452 78 E N 0.702 120.865 120.200 -0.063 0.000 2.052 78 E HA 0.189 4.539 4.350 0.000 0.000 0.283 78 E C -0.814 175.707 176.600 -0.133 0.000 1.071 78 E CA -0.208 56.143 56.400 -0.082 0.000 0.851 78 E CB 0.165 29.819 29.700 -0.076 0.000 1.066 78 E HN 0.169 nan 8.360 nan 0.000 0.396 79 R N 1.648 122.065 120.500 -0.139 0.000 2.774 79 R HA 0.377 4.717 4.340 0.000 0.000 0.279 79 R C -1.199 175.028 176.300 -0.122 0.000 1.022 79 R CA -0.817 55.154 56.100 -0.215 0.000 0.855 79 R CB 0.258 30.452 30.300 -0.176 0.000 1.279 79 R HN 0.434 nan 8.270 nan 0.000 0.485 80 H N -0.146 118.887 119.070 -0.062 0.000 2.629 80 H HA 0.174 4.730 4.556 0.000 0.000 0.357 80 H C 0.800 176.080 175.328 -0.080 0.000 1.121 80 H CA -0.524 55.484 56.048 -0.066 0.000 1.406 80 H CB 1.636 31.417 29.762 0.032 0.000 1.456 80 H HN 0.295 nan 8.280 nan 0.000 0.579 81 V N 2.789 122.677 119.914 -0.044 0.000 2.392 81 V HA -0.216 3.904 4.120 0.000 0.000 0.249 81 V C 2.249 178.399 176.094 0.094 0.000 1.059 81 V CA 2.359 64.628 62.300 -0.052 0.000 1.051 81 V CB -0.627 31.030 31.823 -0.276 0.000 0.658 81 V HN 1.075 nan 8.190 nan 0.000 0.455 82 G N -0.785 108.101 108.800 0.142 0.000 2.848 82 G HA2 -0.068 3.892 3.960 0.000 0.000 0.208 82 G HA3 -0.068 3.892 3.960 0.000 0.000 0.208 82 G C 0.203 175.185 174.900 0.136 0.000 1.152 82 G CA -0.109 45.096 45.100 0.175 0.000 0.789 82 G HN 0.460 nan 8.290 nan 0.000 0.531 83 D N 0.860 121.347 120.400 0.145 0.000 2.359 83 D HA 0.171 4.811 4.640 0.000 0.000 0.250 83 D C 0.917 177.329 176.300 0.185 0.000 1.264 83 D CA 0.104 54.208 54.000 0.174 0.000 0.911 83 D CB 1.294 42.120 40.800 0.042 0.000 1.056 83 D HN 0.128 nan 8.370 nan 0.000 0.499 84 L N 1.566 122.945 121.223 0.260 0.000 2.818 84 L HA 0.240 4.580 4.340 0.000 0.000 0.243 84 L C 1.556 178.593 176.870 0.278 0.000 1.185 84 L CA -0.341 54.643 54.840 0.239 0.000 0.988 84 L CB -0.126 42.071 42.059 0.229 0.000 1.292 84 L HN 0.552 nan 8.230 nan 0.000 0.519 85 G N 1.212 110.179 108.800 0.279 0.000 2.531 85 G HA2 -0.271 3.689 3.960 0.000 0.000 0.274 85 G HA3 -0.271 3.689 3.960 0.000 0.000 0.274 85 G C -0.133 174.893 174.900 0.210 0.000 1.159 85 G CA -0.256 44.980 45.100 0.227 0.000 0.969 85 G HN 0.338 nan 8.290 nan 0.000 0.554 86 N N 0.032 118.814 118.700 0.136 0.000 2.265 86 N HA 0.620 5.360 4.740 0.000 0.000 0.300 86 N C -0.031 175.476 175.510 -0.005 0.000 1.148 86 N CA 0.242 53.342 53.050 0.083 0.000 0.772 86 N CB 2.351 40.872 38.487 0.057 0.000 1.434 86 N HN 1.224 nan 8.380 nan 0.000 0.481 87 V N -1.514 118.358 119.914 -0.070 0.000 2.881 87 V HA 0.740 4.860 4.120 0.000 0.000 0.316 87 V C 0.015 176.079 176.094 -0.049 0.000 1.070 87 V CA -0.459 61.736 62.300 -0.176 0.000 0.976 87 V CB 1.678 33.245 31.823 -0.426 0.000 1.038 87 V HN 0.560 nan 8.190 nan 0.000 0.446 88 T N 2.722 117.247 114.554 -0.048 0.000 2.786 88 T HA 0.755 5.106 4.350 0.000 0.000 0.283 88 T C -0.011 174.699 174.700 0.017 0.000 0.992 88 T CA 0.079 62.177 62.100 -0.003 0.000 0.954 88 T CB 1.209 70.067 68.868 -0.016 0.000 0.934 88 T HN 1.312 nan 8.240 nan 0.000 0.440 89 A N 3.553 126.421 122.820 0.079 0.000 2.301 89 A HA 0.613 4.933 4.320 0.000 0.000 0.298 89 A C 0.409 178.016 177.584 0.038 0.000 1.185 89 A CA -0.840 51.237 52.037 0.066 0.000 0.830 89 A CB 0.217 19.297 19.000 0.134 0.000 1.112 89 A HN 0.865 nan 8.150 nan 0.000 0.508 90 D N 1.535 121.946 120.400 0.017 0.000 2.447 90 D HA 0.071 4.712 4.640 0.000 0.000 0.265 90 D C 1.153 177.463 176.300 0.015 0.000 1.250 90 D CA -0.116 53.891 54.000 0.011 0.000 1.046 90 D CB 0.355 41.156 40.800 0.003 0.000 1.095 90 D HN 0.550 nan 8.370 nan 0.000 0.555 91 K N -1.024 119.382 120.400 0.010 0.000 2.211 91 K HA -0.157 4.163 4.320 0.000 0.000 0.204 91 K C 0.225 176.831 176.600 0.010 0.000 1.047 91 K CA 1.259 57.553 56.287 0.011 0.000 0.935 91 K CB -0.215 32.289 32.500 0.007 0.000 0.728 91 K HN 0.196 nan 8.250 nan 0.000 0.452 92 D N 0.505 120.909 120.400 0.007 0.000 2.328 92 D HA 0.074 4.715 4.640 0.000 0.000 0.226 92 D C 0.811 177.112 176.300 0.003 0.000 1.066 92 D CA 0.853 54.856 54.000 0.004 0.000 0.861 92 D CB 0.609 41.410 40.800 0.000 0.000 0.912 92 D HN 0.542 nan 8.370 nan 0.000 0.521 93 G N 0.313 109.119 108.800 0.009 0.000 2.143 93 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 93 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 93 G C 0.255 175.149 174.900 -0.010 0.000 0.991 93 G CA 0.225 45.329 45.100 0.007 0.000 0.689 93 G HN 0.289 nan 8.290 nan 0.000 0.522 94 V N 0.456 120.365 119.914 -0.008 0.000 2.398 94 V HA 0.799 4.920 4.120 0.000 0.000 0.286 94 V C 0.490 176.571 176.094 -0.021 0.000 1.026 94 V CA -0.209 62.079 62.300 -0.020 0.000 0.868 94 V CB 1.723 33.536 31.823 -0.016 0.000 0.982 94 V HN 1.159 nan 8.190 nan 0.000 0.443 95 A N 3.493 126.289 122.820 -0.041 0.000 2.273 95 A HA 0.631 4.951 4.320 0.000 0.000 0.315 95 A C -0.574 176.966 177.584 -0.072 0.000 1.256 95 A CA -0.618 51.386 52.037 -0.055 0.000 0.851 95 A CB 0.337 19.291 19.000 -0.077 0.000 1.172 95 A HN 0.743 nan 8.150 nan 0.000 0.508 96 D N 2.289 122.657 120.400 -0.053 0.000 2.313 96 D HA 0.349 4.989 4.640 0.000 0.000 0.239 96 D C -0.299 175.966 176.300 -0.058 0.000 1.142 96 D CA 0.241 54.218 54.000 -0.039 0.000 0.847 96 D CB 1.764 42.556 40.800 -0.012 0.000 1.082 96 D HN 0.193 nan 8.370 nan 0.000 0.480 97 V N 2.002 121.873 119.914 -0.071 0.000 2.407 97 V HA 0.391 4.511 4.120 0.000 0.000 0.278 97 V C 0.390 176.499 176.094 0.026 0.000 1.037 97 V CA -0.240 62.004 62.300 -0.093 0.000 0.900 97 V CB 1.551 33.246 31.823 -0.214 0.000 0.983 97 V HN 0.496 nan 8.190 nan 0.000 0.459 98 S N 6.117 121.833 115.700 0.028 0.000 2.673 98 S HA 0.707 5.177 4.470 0.000 0.000 0.256 98 S C -1.077 173.561 174.600 0.063 0.000 1.141 98 S CA -0.407 57.842 58.200 0.082 0.000 1.109 98 S CB 0.203 63.429 63.200 0.044 0.000 1.101 98 S HN 0.550 nan 8.310 nan 0.000 0.471 99 I N 2.752 123.383 120.570 0.101 0.000 2.969 99 I HA 0.565 4.735 4.170 0.000 0.000 0.307 99 I C -0.580 175.608 176.117 0.117 0.000 1.149 99 I CA -0.746 60.615 61.300 0.100 0.000 1.008 99 I CB 2.491 40.569 38.000 0.130 0.000 1.232 99 I HN 0.549 nan 8.210 nan 0.000 0.435 100 E N 2.885 123.145 120.200 0.101 0.000 2.263 100 E HA 0.442 4.792 4.350 0.000 0.000 0.268 100 E C -1.998 174.662 176.600 0.101 0.000 0.884 100 E CA -0.504 55.957 56.400 0.102 0.000 0.766 100 E CB 2.359 32.101 29.700 0.070 0.000 1.196 100 E HN 0.615 nan 8.360 nan 0.000 0.416 101 D N 1.392 121.863 120.400 0.117 0.000 2.819 101 D HA 0.242 4.882 4.640 0.000 0.000 0.232 101 D C -0.395 175.966 176.300 0.101 0.000 1.160 101 D CA -0.497 53.568 54.000 0.109 0.000 0.858 101 D CB 1.643 42.523 40.800 0.133 0.000 1.610 101 D HN 0.267 nan 8.370 nan 0.000 0.481 102 S N 1.303 117.051 115.700 0.080 0.000 2.602 102 S HA 0.178 4.648 4.470 0.000 0.000 0.240 102 S C 0.793 175.434 174.600 0.069 0.000 0.992 102 S CA -0.321 57.921 58.200 0.071 0.000 0.971 102 S CB 0.422 63.654 63.200 0.054 0.000 0.855 102 S HN 0.283 nan 8.310 nan 0.000 0.481 103 V N 1.822 121.783 119.914 0.077 0.000 2.690 103 V HA 0.324 4.444 4.120 0.000 0.000 0.240 103 V C 1.170 177.323 176.094 0.097 0.000 1.078 103 V CA 0.349 62.693 62.300 0.073 0.000 1.102 103 V CB -0.220 31.638 31.823 0.058 0.000 0.800 103 V HN 0.718 nan 8.190 nan 0.000 0.479 104 I N -0.994 119.647 120.570 0.119 0.000 2.823 104 I HA 0.553 4.723 4.170 0.000 0.000 0.290 104 I C 0.044 176.237 176.117 0.126 0.000 1.091 104 I CA 0.479 61.865 61.300 0.143 0.000 1.365 104 I CB 1.082 39.176 38.000 0.158 0.000 1.427 104 I HN 0.113 nan 8.210 nan 0.000 0.583 105 S N 3.429 119.199 115.700 0.117 0.000 2.588 105 S HA 0.563 5.033 4.470 0.000 0.000 0.275 105 S C -0.061 174.564 174.600 0.041 0.000 1.130 105 S CA -0.885 57.367 58.200 0.087 0.000 0.855 105 S CB 1.705 64.957 63.200 0.088 0.000 1.116 105 S HN 0.713 nan 8.310 nan 0.000 0.472 106 L N 2.583 123.822 121.223 0.026 0.000 2.700 106 L HA 0.364 4.704 4.340 0.000 0.000 0.234 106 L C 0.331 177.195 176.870 -0.011 0.000 1.156 106 L CA -0.087 54.740 54.840 -0.022 0.000 0.946 106 L CB -0.196 41.858 42.059 -0.008 0.000 1.216 106 L HN 0.697 nan 8.230 nan 0.000 0.493 107 S N -1.634 114.073 115.700 0.013 0.000 2.636 107 S HA 0.818 5.288 4.470 0.000 0.000 0.268 107 S C -0.249 174.366 174.600 0.025 0.000 1.159 107 S CA -0.202 58.005 58.200 0.012 0.000 0.815 107 S CB 1.992 65.199 63.200 0.012 0.000 1.130 107 S HN 0.313 nan 8.310 nan 0.000 0.471 108 G N 0.683 109.491 108.800 0.014 0.000 2.707 108 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 108 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 108 G C 0.053 174.962 174.900 0.015 0.000 1.315 108 G CA 0.089 45.191 45.100 0.003 0.000 0.832 108 G HN 0.909 nan 8.290 nan 0.000 0.573 109 D N -0.428 119.951 120.400 -0.034 0.000 2.280 109 D HA -0.118 4.522 4.640 0.000 0.000 0.206 109 D C 1.350 177.754 176.300 0.173 0.000 0.988 109 D CA 1.510 55.502 54.000 -0.013 0.000 0.886 109 D CB 0.051 40.759 40.800 -0.153 0.000 0.914 109 D HN 0.631 nan 8.370 nan 0.000 0.473 110 H N -0.732 118.404 119.070 0.110 0.000 2.467 110 H HA 0.185 4.741 4.556 0.000 0.000 0.275 110 H C 0.212 175.680 175.328 0.233 0.000 1.131 110 H CA -0.665 55.520 56.048 0.229 0.000 0.989 110 H CB 0.652 30.512 29.762 0.163 0.000 1.696 110 H HN -0.117 nan 8.280 nan 0.000 0.574 111 S N 1.403 117.217 115.700 0.190 0.000 2.568 111 S HA 0.007 4.477 4.470 0.000 0.000 0.282 111 S C 1.520 176.070 174.600 -0.083 0.000 1.338 111 S CA -0.532 57.701 58.200 0.056 0.000 1.045 111 S CB 0.384 63.582 63.200 -0.004 0.000 0.873 111 S HN 0.584 nan 8.310 nan 0.000 0.516 112 I N 2.191 122.675 120.570 -0.142 0.000 3.793 112 I HA 0.346 4.516 4.170 0.000 0.000 0.315 112 I C -0.053 175.868 176.117 -0.326 0.000 1.275 112 I CA -0.451 60.663 61.300 -0.310 0.000 1.214 112 I CB -0.061 37.794 38.000 -0.242 0.000 1.018 112 I HN 0.358 nan 8.210 nan 0.000 0.439 113 I N 3.710 124.133 120.570 -0.245 0.000 2.683 113 I HA 0.094 4.264 4.170 0.000 0.000 0.286 113 I C 1.544 177.547 176.117 -0.191 0.000 1.175 113 I CA 1.380 62.551 61.300 -0.215 0.000 1.429 113 I CB -0.081 37.834 38.000 -0.141 0.000 1.371 113 I HN 0.611 nan 8.210 nan 0.000 0.569 114 G N 6.154 114.852 108.800 -0.171 0.000 2.176 114 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 114 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 114 G C 0.597 175.413 174.900 -0.140 0.000 0.979 114 G CA -0.108 44.916 45.100 -0.127 0.000 0.641 114 G HN 0.590 nan 8.290 nan 0.000 0.530 115 R N -0.628 119.748 120.500 -0.208 0.000 2.867 115 R HA 0.711 5.051 4.340 0.000 0.000 0.227 115 R C -0.440 175.774 176.300 -0.144 0.000 1.372 115 R CA -0.303 55.669 56.100 -0.213 0.000 1.083 115 R CB 0.670 30.734 30.300 -0.393 0.000 1.596 115 R HN 0.117 nan 8.270 nan 0.000 0.522 116 T N 1.654 116.151 114.554 -0.095 0.000 2.797 116 T HA 0.308 4.658 4.350 0.000 0.000 0.279 116 T C -0.980 173.691 174.700 -0.049 0.000 0.991 116 T CA -0.597 61.468 62.100 -0.058 0.000 0.979 116 T CB 1.133 69.983 68.868 -0.030 0.000 0.943 116 T HN 0.142 nan 8.240 nan 0.000 0.444 117 L N 5.274 126.458 121.223 -0.066 0.000 2.276 117 L HA 0.692 5.033 4.340 0.000 0.000 0.286 117 L C -0.959 175.841 176.870 -0.117 0.000 1.061 117 L CA -0.177 54.607 54.840 -0.094 0.000 0.807 117 L CB 0.756 42.788 42.059 -0.046 0.000 1.177 117 L HN 0.431 nan 8.230 nan 0.000 0.429 118 V N 5.608 125.435 119.914 -0.144 0.000 2.656 118 V HA 0.530 4.650 4.120 0.000 0.000 0.307 118 V C -0.665 175.371 176.094 -0.097 0.000 1.051 118 V CA -0.796 61.396 62.300 -0.181 0.000 0.893 118 V CB 2.002 33.600 31.823 -0.375 0.000 0.999 118 V HN 0.562 nan 8.190 nan 0.000 0.426 119 V N 4.552 124.423 119.914 -0.072 0.000 2.459 119 V HA 0.571 4.691 4.120 0.000 0.000 0.295 119 V C -0.377 175.661 176.094 -0.094 0.000 1.029 119 V CA -0.243 62.096 62.300 0.065 0.000 0.874 119 V CB 1.372 33.256 31.823 0.101 0.000 0.985 119 V HN 0.911 nan 8.190 nan 0.000 0.438 120 H N 3.628 122.762 119.070 0.107 0.000 2.508 120 H HA 0.296 4.852 4.556 0.000 0.000 0.344 120 H C 0.692 176.142 175.328 0.203 0.000 1.192 120 H CA 0.111 56.245 56.048 0.142 0.000 1.290 120 H CB 1.971 31.846 29.762 0.188 0.000 1.571 120 H HN 0.842 nan 8.280 nan 0.000 0.555 121 E N 1.459 121.854 120.200 0.324 0.000 2.031 121 E HA -0.097 4.253 4.350 0.000 0.000 0.193 121 E C -0.230 176.569 176.600 0.331 0.000 0.994 121 E CA 1.133 57.698 56.400 0.275 0.000 0.800 121 E CB 0.341 30.153 29.700 0.186 0.000 0.752 121 E HN 0.441 nan 8.360 nan 0.000 0.447 122 K N -0.412 120.130 120.400 0.236 0.000 2.288 122 K HA 0.556 4.876 4.320 0.000 0.000 0.234 122 K C -0.613 176.033 176.600 0.077 0.000 1.037 122 K CA -0.551 55.800 56.287 0.107 0.000 0.914 122 K CB 1.438 33.983 32.500 0.076 0.000 1.197 122 K HN 0.075 nan 8.250 nan 0.000 0.471 123 A N 0.991 123.813 122.820 0.003 0.000 2.340 123 A HA 0.085 4.405 4.320 0.000 0.000 0.268 123 A C -0.517 177.109 177.584 0.070 0.000 1.100 123 A CA -0.184 51.861 52.037 0.014 0.000 0.803 123 A CB 0.269 19.255 19.000 -0.023 0.000 1.043 123 A HN 0.659 nan 8.150 nan 0.000 0.488 124 D N 1.039 121.510 120.400 0.119 0.000 2.295 124 D HA 0.172 4.812 4.640 0.000 0.000 0.248 124 D C 0.097 176.485 176.300 0.147 0.000 1.154 124 D CA -0.263 53.850 54.000 0.189 0.000 0.857 124 D CB 1.014 42.022 40.800 0.346 0.000 1.117 124 D HN 0.502 nan 8.370 nan 0.000 0.468 125 D N 3.929 124.405 120.400 0.126 0.000 2.338 125 D HA -0.066 4.574 4.640 0.000 0.000 0.239 125 D C 1.133 177.489 176.300 0.094 0.000 1.095 125 D CA -0.176 53.876 54.000 0.087 0.000 0.888 125 D CB -0.654 40.181 40.800 0.060 0.000 0.899 125 D HN 0.560 nan 8.370 nan 0.000 0.525 126 L N -1.025 120.285 121.223 0.145 0.000 3.976 126 L HA -0.252 4.088 4.340 0.000 0.000 0.418 126 L C 1.262 178.121 176.870 -0.017 0.000 1.177 126 L CA 0.319 55.188 54.840 0.047 0.000 0.968 126 L CB -2.215 39.850 42.059 0.009 0.000 1.933 126 L HN 0.457 nan 8.230 nan 0.000 0.976 127 G N -1.010 107.860 108.800 0.118 0.000 2.176 127 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 127 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 127 G C 0.592 175.503 174.900 0.020 0.000 1.024 127 G CA 0.590 45.737 45.100 0.079 0.000 0.755 127 G HN 0.328 nan 8.290 nan 0.000 0.507 128 K N -0.150 120.265 120.400 0.025 0.000 2.413 128 K HA 0.311 4.631 4.320 0.000 0.000 0.204 128 K C 2.160 178.768 176.600 0.014 0.000 1.041 128 K CA 0.455 56.748 56.287 0.009 0.000 1.082 128 K CB 0.109 32.612 32.500 0.004 0.000 0.871 128 K HN 0.386 nan 8.250 nan 0.000 0.535 129 G N 0.972 109.786 108.800 0.023 0.000 2.501 129 G HA2 -0.086 3.874 3.960 0.000 0.000 0.220 129 G HA3 -0.086 3.874 3.960 0.000 0.000 0.220 129 G C 1.130 176.036 174.900 0.010 0.000 1.114 129 G CA 1.015 46.126 45.100 0.017 0.000 0.757 129 G HN 0.408 nan 8.290 nan 0.000 0.559 130 G N -0.461 108.344 108.800 0.007 0.000 2.199 130 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 130 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 130 G C 0.216 175.117 174.900 0.002 0.000 0.982 130 G CA 0.678 45.780 45.100 0.003 0.000 0.632 130 G HN 1.130 nan 8.290 nan 0.000 0.529 131 N N -0.792 117.909 118.700 0.002 0.000 2.402 131 N HA 0.581 5.321 4.740 0.000 0.000 0.294 131 N C 0.633 176.141 175.510 -0.003 0.000 1.203 131 N CA -0.202 52.848 53.050 -0.000 0.000 0.838 131 N CB 1.068 39.554 38.487 -0.000 0.000 1.306 131 N HN 0.076 nan 8.380 nan 0.000 0.510 132 E N -0.499 119.697 120.200 -0.006 0.000 2.118 132 E HA -0.295 4.055 4.350 0.000 0.000 0.195 132 E C 0.924 177.514 176.600 -0.017 0.000 0.992 132 E CA 1.192 57.587 56.400 -0.009 0.000 0.804 132 E CB 0.094 29.789 29.700 -0.009 0.000 0.741 132 E HN 0.714 nan 8.360 nan 0.000 0.458 133 E N 0.055 120.243 120.200 -0.020 0.000 2.153 133 E HA -0.142 4.208 4.350 0.000 0.000 0.194 133 E C 1.871 178.442 176.600 -0.048 0.000 0.988 133 E CA 1.195 57.573 56.400 -0.037 0.000 0.811 133 E CB -0.294 29.389 29.700 -0.028 0.000 0.746 133 E HN 0.115 nan 8.360 nan 0.000 0.466 134 S N -1.027 114.663 115.700 -0.017 0.000 2.402 134 S HA -0.126 4.345 4.470 0.000 0.000 0.229 134 S C 1.845 176.470 174.600 0.041 0.000 1.021 134 S CA 1.741 59.947 58.200 0.010 0.000 0.974 134 S CB -0.571 62.645 63.200 0.025 0.000 0.800 134 S HN 0.565 nan 8.310 nan 0.000 0.484 135 T N -1.781 112.783 114.554 0.017 0.000 3.148 135 T HA 0.280 4.630 4.350 0.000 0.000 0.253 135 T C 1.202 175.923 174.700 0.035 0.000 1.134 135 T CA 0.190 62.307 62.100 0.029 0.000 1.051 135 T CB 0.008 68.878 68.868 0.004 0.000 0.959 135 T HN 0.412 nan 8.240 nan 0.000 0.525 136 K N 0.851 121.228 120.400 -0.038 0.000 2.354 136 K HA 0.148 4.468 4.320 0.000 0.000 0.210 136 K C 2.240 178.607 176.600 -0.389 0.000 1.184 136 K CA 0.952 57.180 56.287 -0.098 0.000 0.880 136 K CB 0.349 32.777 32.500 -0.120 0.000 1.328 136 K HN 0.378 nan 8.250 nan 0.000 0.466 137 T N -3.135 111.136 114.554 -0.471 0.000 2.975 137 T HA 0.233 4.583 4.350 0.000 0.000 0.257 137 T C 1.276 175.591 174.700 -0.642 0.000 1.003 137 T CA 0.427 62.127 62.100 -0.667 0.000 0.932 137 T CB 0.989 69.656 68.868 -0.336 0.000 1.087 137 T HN 0.327 nan 8.240 nan 0.000 0.512 138 G N 2.763 111.326 108.800 -0.395 0.000 2.147 138 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 138 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 138 G C 0.287 175.172 174.900 -0.025 0.000 1.005 138 G CA 0.013 45.073 45.100 -0.066 0.000 0.713 138 G HN 0.630 nan 8.290 nan 0.000 0.515 139 N N -2.192 116.469 118.700 -0.065 0.000 2.721 139 N HA -0.275 4.465 4.740 0.000 0.000 0.249 139 N C 1.395 176.901 175.510 -0.007 0.000 1.072 139 N CA 1.429 54.465 53.050 -0.024 0.000 0.710 139 N CB -1.306 37.182 38.487 0.003 0.000 0.993 139 N HN 1.549 nan 8.380 nan 0.000 0.547 140 A N -0.243 122.545 122.820 -0.053 0.000 2.206 140 A HA 0.421 4.741 4.320 0.000 0.000 0.211 140 A C 1.564 179.190 177.584 0.070 0.000 1.158 140 A CA 1.566 53.578 52.037 -0.042 0.000 0.761 140 A CB -0.149 18.695 19.000 -0.261 0.000 0.801 140 A HN 1.200 nan 8.150 nan 0.000 0.473 141 G N -0.426 108.425 108.800 0.086 0.000 2.593 141 G HA2 -0.078 3.882 3.960 0.000 0.000 0.237 141 G HA3 -0.078 3.882 3.960 0.000 0.000 0.237 141 G C 0.355 175.431 174.900 0.295 0.000 1.312 141 G CA 0.237 45.434 45.100 0.163 0.000 0.896 141 G HN 1.730 nan 8.290 nan 0.000 0.574 142 S N -0.393 115.440 115.700 0.223 0.000 2.596 142 S HA 0.533 5.003 4.470 0.000 0.000 0.260 142 S C 0.489 175.184 174.600 0.159 0.000 1.336 142 S CA 0.433 58.742 58.200 0.182 0.000 0.993 142 S CB 0.846 64.103 63.200 0.096 0.000 0.923 142 S HN 0.830 nan 8.310 nan 0.000 0.567 143 R N 1.413 121.916 120.500 0.005 0.000 2.204 143 R HA 0.345 4.685 4.340 0.000 0.000 0.341 143 R C 0.541 176.770 176.300 -0.117 0.000 1.035 143 R CA -0.323 55.659 56.100 -0.197 0.000 0.887 143 R CB 0.352 30.517 30.300 -0.226 0.000 1.114 143 R HN 0.629 nan 8.270 nan 0.000 0.473 144 L N 1.334 122.490 121.223 -0.112 0.000 2.131 144 L HA 0.149 4.490 4.340 0.000 0.000 0.206 144 L C 0.881 177.702 176.870 -0.082 0.000 1.087 144 L CA 0.714 55.510 54.840 -0.074 0.000 0.767 144 L CB -0.033 41.983 42.059 -0.071 0.000 0.917 144 L HN 0.614 nan 8.230 nan 0.000 0.441 145 A N -1.060 121.698 122.820 -0.102 0.000 2.604 145 A HA 0.619 4.939 4.320 0.000 0.000 0.295 145 A C -1.138 176.391 177.584 -0.092 0.000 1.067 145 A CA -0.536 51.453 52.037 -0.080 0.000 0.683 145 A CB 1.316 20.281 19.000 -0.060 0.000 1.281 145 A HN 0.258 nan 8.150 nan 0.000 0.407 146 c N -0.943 117.612 118.600 -0.075 0.000 3.306 146 c HA 1.039 5.609 4.570 0.000 0.000 0.335 146 c C 0.001 174.061 174.090 -0.049 0.000 1.382 146 c CA -0.083 56.198 56.329 -0.079 0.000 1.254 146 c CB 1.211 43.647 42.510 -0.124 0.000 1.555 146 c HN 2.466 nan 8.230 nan 0.000 0.463 147 G N 0.092 108.867 108.800 -0.042 0.000 2.732 147 G HA2 0.613 4.573 3.960 0.000 0.000 0.296 147 G HA3 0.613 4.573 3.960 0.000 0.000 0.296 147 G C -1.466 173.414 174.900 -0.034 0.000 1.448 147 G CA -0.487 44.596 45.100 -0.028 0.000 0.911 147 G HN 1.302 nan 8.290 nan 0.000 0.528 148 V N 1.868 121.761 119.914 -0.036 0.000 2.637 148 V HA 0.206 4.326 4.120 0.000 0.000 0.296 148 V C 0.699 176.754 176.094 -0.066 0.000 1.046 148 V CA -0.151 62.117 62.300 -0.052 0.000 1.066 148 V CB 1.144 32.941 31.823 -0.044 0.000 0.968 148 V HN 0.543 nan 8.190 nan 0.000 0.483 149 I N 4.677 125.176 120.570 -0.118 0.000 2.421 149 I HA 0.364 4.535 4.170 0.000 0.000 0.291 149 I C 0.996 177.018 176.117 -0.158 0.000 1.089 149 I CA 0.595 61.786 61.300 -0.182 0.000 1.354 149 I CB 0.380 38.158 38.000 -0.370 0.000 1.413 149 I HN 0.744 nan 8.210 nan 0.000 0.513 150 G N 6.601 115.339 108.800 -0.103 0.000 2.454 150 G HA2 0.662 4.622 3.960 0.000 0.000 0.329 150 G HA3 0.662 4.622 3.960 0.000 0.000 0.329 150 G C -0.360 174.501 174.900 -0.065 0.000 1.177 150 G CA -0.819 44.235 45.100 -0.077 0.000 0.951 150 G HN 0.461 nan 8.290 nan 0.000 0.485 151 I N 1.071 121.609 120.570 -0.052 0.000 2.648 151 I HA 0.311 4.481 4.170 0.000 0.000 0.284 151 I C 0.907 177.018 176.117 -0.011 0.000 1.153 151 I CA 0.250 61.531 61.300 -0.033 0.000 1.426 151 I CB 1.003 38.988 38.000 -0.025 0.000 1.381 151 I HN 0.500 nan 8.210 nan 0.000 0.571 152 A N 6.217 129.041 122.820 0.006 0.000 2.384 152 A HA 0.482 4.802 4.320 0.000 0.000 0.312 152 A C -0.391 177.209 177.584 0.028 0.000 1.113 152 A CA -0.605 51.443 52.037 0.017 0.000 0.779 152 A CB 1.450 20.465 19.000 0.025 0.000 1.307 152 A HN 0.722 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.817 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481