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 3g5g_1_G DATA FIRST_RESID 2 DATA SEQUENCE ESFLLSKVSF VIKKIRLEKG MTQEDLAYKS NLDRTYISGI ERNSRNLTIK DATA SEQUENCE SLELIMKGLE VSDVVFFEML IKEILK 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 E HA 0.000 nan 4.350 nan 0.000 0.000 2 E C 0.000 176.640 176.600 0.067 0.000 0.000 2 E CA 0.000 56.428 56.400 0.047 0.000 0.000 2 E CB 0.000 29.725 29.700 0.042 0.000 0.000 3 S N -0.364 115.373 115.700 0.062 0.000 2.481 3 S HA 0.492 4.961 4.470 -0.000 0.000 0.276 3 S C 0.990 175.656 174.600 0.109 0.000 1.247 3 S CA 0.018 58.270 58.200 0.088 0.000 1.053 3 S CB -0.135 63.104 63.200 0.066 0.000 0.925 3 S HN 0.704 nan 8.310 nan 0.000 0.491 4 F N 5.472 125.429 119.950 0.012 0.000 2.069 4 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 4 F C 1.808 177.617 175.800 0.015 0.000 1.113 4 F CA 1.688 59.691 58.000 0.006 0.000 1.214 4 F CB -0.221 38.779 39.000 -0.000 0.000 0.978 4 F HN 0.662 nan 8.300 nan 0.000 0.474 5 L N 0.033 121.302 121.223 0.077 0.000 2.012 5 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 5 L C 2.473 179.302 176.870 -0.068 0.000 1.073 5 L CA 1.636 56.464 54.840 -0.020 0.000 0.748 5 L CB -0.696 41.434 42.059 0.120 0.000 0.891 5 L HN 0.376 nan 8.230 nan 0.000 0.431 6 L N -0.029 121.186 121.223 -0.014 0.000 2.079 6 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 6 L C 2.865 179.711 176.870 -0.039 0.000 1.081 6 L CA 2.306 57.143 54.840 -0.005 0.000 0.752 6 L CB -0.663 41.404 42.059 0.013 0.000 0.896 6 L HN 0.474 nan 8.230 nan 0.000 0.433 7 S N -1.584 114.060 115.700 -0.094 0.000 2.383 7 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 7 S C 2.015 176.550 174.600 -0.108 0.000 1.026 7 S CA 0.671 58.815 58.200 -0.093 0.000 0.981 7 S CB -0.433 62.700 63.200 -0.112 0.000 0.818 7 S HN 0.383 nan 8.310 nan 0.000 0.472 8 K N 1.243 121.491 120.400 -0.252 0.000 2.057 8 K HA 0.108 4.428 4.320 -0.000 0.000 0.206 8 K C 2.279 178.865 176.600 -0.023 0.000 1.050 8 K CA 1.129 57.288 56.287 -0.213 0.000 0.935 8 K CB -1.223 31.061 32.500 -0.361 0.000 0.715 8 K HN 0.383 nan 8.250 nan 0.000 0.439 9 V N 2.008 121.927 119.914 0.008 0.000 2.295 9 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 9 V C 2.610 178.781 176.094 0.129 0.000 1.049 9 V CA 2.265 64.632 62.300 0.112 0.000 1.024 9 V CB -0.679 31.234 31.823 0.149 0.000 0.648 9 V HN 0.450 nan 8.190 nan 0.000 0.447 10 S N -0.454 115.291 115.700 0.076 0.000 2.406 10 S HA -0.191 4.278 4.470 -0.000 0.000 0.228 10 S C 1.972 176.605 174.600 0.054 0.000 1.020 10 S CA 1.318 59.548 58.200 0.050 0.000 0.965 10 S CB -0.743 62.462 63.200 0.008 0.000 0.798 10 S HN 0.519 nan 8.310 nan 0.000 0.488 11 F N 2.481 122.392 119.950 -0.065 0.000 2.095 11 F HA -0.071 4.456 4.527 -0.001 0.000 0.298 11 F C 2.194 177.947 175.800 -0.079 0.000 1.104 11 F CA 1.677 59.632 58.000 -0.075 0.000 1.232 11 F CB -0.388 38.552 39.000 -0.100 0.000 0.987 11 F HN 0.092 nan 8.300 nan 0.000 0.475 12 V N 0.545 120.510 119.914 0.084 0.000 2.515 12 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 12 V C 2.335 178.385 176.094 -0.073 0.000 1.058 12 V CA 1.799 64.045 62.300 -0.089 0.000 1.064 12 V CB -0.541 31.077 31.823 -0.342 0.000 0.675 12 V HN 0.361 nan 8.190 nan 0.000 0.461 13 I N -0.045 120.560 120.570 0.058 0.000 2.127 13 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 13 I C 2.604 178.701 176.117 -0.035 0.000 1.075 13 I CA 1.992 63.346 61.300 0.091 0.000 1.334 13 I CB -0.440 37.609 38.000 0.082 0.000 1.040 13 I HN 0.238 nan 8.210 nan 0.000 0.405 14 K N 1.207 121.538 120.400 -0.114 0.000 2.063 14 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 14 K C 2.242 178.713 176.600 -0.214 0.000 1.048 14 K CA 1.734 57.919 56.287 -0.170 0.000 0.928 14 K CB -0.076 32.285 32.500 -0.232 0.000 0.713 14 K HN 0.148 nan 8.250 nan 0.000 0.442 15 K N 0.663 120.877 120.400 -0.311 0.000 2.026 15 K HA -0.133 4.186 4.320 -0.000 0.000 0.208 15 K C 2.044 178.561 176.600 -0.139 0.000 1.048 15 K CA 1.564 57.684 56.287 -0.278 0.000 0.929 15 K CB -0.093 32.210 32.500 -0.327 0.000 0.713 15 K HN 0.144 nan 8.250 nan 0.000 0.439 16 I N 0.571 121.085 120.570 -0.093 0.000 2.315 16 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 16 I C 2.708 178.807 176.117 -0.030 0.000 1.117 16 I CA 0.880 62.157 61.300 -0.038 0.000 1.404 16 I CB -0.247 37.762 38.000 0.015 0.000 1.071 16 I HN 0.226 nan 8.210 nan 0.000 0.419 17 R N 1.425 121.904 120.500 -0.036 0.000 2.096 17 R HA -0.194 4.145 4.340 -0.000 0.000 0.240 17 R C 2.304 178.582 176.300 -0.038 0.000 1.139 17 R CA 1.697 57.779 56.100 -0.030 0.000 0.952 17 R CB -0.276 30.002 30.300 -0.036 0.000 0.854 17 R HN 0.309 nan 8.270 nan 0.000 0.436 18 L N 0.228 121.415 121.223 -0.060 0.000 2.046 18 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 18 L C 2.421 179.266 176.870 -0.042 0.000 1.077 18 L CA 1.546 56.353 54.840 -0.056 0.000 0.747 18 L CB -0.527 41.485 42.059 -0.078 0.000 0.896 18 L HN 0.330 nan 8.230 nan 0.000 0.432 19 E N 0.147 120.321 120.200 -0.044 0.000 2.085 19 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 19 E C 1.857 178.447 176.600 -0.018 0.000 0.994 19 E CA 0.976 57.358 56.400 -0.029 0.000 0.801 19 E CB 0.122 29.805 29.700 -0.028 0.000 0.743 19 E HN 0.230 nan 8.360 nan 0.000 0.453 20 K N -0.549 119.842 120.400 -0.014 0.000 2.555 20 K HA 0.011 4.331 4.320 -0.000 0.000 0.193 20 K C 1.033 177.630 176.600 -0.005 0.000 1.032 20 K CA 0.794 57.078 56.287 -0.005 0.000 1.004 20 K CB 0.200 32.701 32.500 0.001 0.000 0.804 20 K HN 0.301 nan 8.250 nan 0.000 0.496 21 G N 1.783 110.577 108.800 -0.011 0.000 2.176 21 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 21 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 21 G C -0.022 174.874 174.900 -0.008 0.000 1.024 21 G CA 0.418 45.512 45.100 -0.011 0.000 0.755 21 G HN 0.261 nan 8.290 nan 0.000 0.507 22 M N 1.036 120.632 119.600 -0.006 0.000 2.423 22 M HA 0.525 5.005 4.480 -0.000 0.000 0.335 22 M C 1.046 177.343 176.300 -0.005 0.000 1.177 22 M CA -0.252 55.049 55.300 0.001 0.000 1.038 22 M CB 1.678 34.285 32.600 0.012 0.000 1.641 22 M HN 0.364 nan 8.290 nan 0.000 0.455 23 T N -1.509 113.045 114.554 0.000 0.000 2.847 23 T HA 0.237 4.587 4.350 -0.000 0.000 0.279 23 T C 0.772 175.475 174.700 0.006 0.000 0.984 23 T CA -0.632 61.467 62.100 -0.003 0.000 0.988 23 T CB 0.924 69.790 68.868 -0.004 0.000 1.040 23 T HN 0.741 nan 8.240 nan 0.000 0.528 24 Q N 0.092 119.893 119.800 0.002 0.000 2.096 24 Q HA -0.170 4.169 4.340 -0.000 0.000 0.204 24 Q C 2.168 178.186 176.000 0.031 0.000 0.982 24 Q CA 1.921 57.730 55.803 0.010 0.000 0.850 24 Q CB -0.229 28.511 28.738 0.002 0.000 0.901 24 Q HN 0.758 nan 8.270 nan 0.000 0.422 25 E N 0.922 121.139 120.200 0.030 0.000 2.077 25 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 25 E C 1.585 178.231 176.600 0.078 0.000 0.989 25 E CA 1.266 57.693 56.400 0.046 0.000 0.800 25 E CB -0.157 29.556 29.700 0.021 0.000 0.746 25 E HN 0.306 nan 8.360 nan 0.000 0.452 26 D N 0.093 120.529 120.400 0.061 0.000 2.123 26 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 26 D C 1.891 178.268 176.300 0.129 0.000 0.992 26 D CA 0.795 54.853 54.000 0.097 0.000 0.833 26 D CB -0.231 40.602 40.800 0.054 0.000 0.954 26 D HN 0.106 nan 8.370 nan 0.000 0.455 27 L N 0.760 122.028 121.223 0.075 0.000 2.109 27 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 27 L C 2.124 179.030 176.870 0.060 0.000 1.086 27 L CA 1.369 56.241 54.840 0.054 0.000 0.760 27 L CB -0.833 41.242 42.059 0.027 0.000 0.910 27 L HN -0.048 nan 8.230 nan 0.000 0.437 28 A N -0.982 121.885 122.820 0.078 0.000 1.883 28 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 28 A C 2.350 179.982 177.584 0.079 0.000 1.186 28 A CA 2.026 54.111 52.037 0.080 0.000 0.624 28 A CB -1.332 17.721 19.000 0.088 0.000 0.822 28 A HN 0.641 nan 8.150 nan 0.000 0.444 29 Y N 0.400 120.704 120.300 0.006 0.000 2.128 29 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 29 Y C 2.096 177.995 175.900 -0.001 0.000 1.154 29 Y CA 2.302 60.403 58.100 0.002 0.000 1.149 29 Y CB 0.000 38.460 38.460 -0.000 0.000 0.976 29 Y HN 0.095 nan 8.280 nan 0.000 0.505 30 K N -0.057 120.270 120.400 -0.122 0.000 2.288 30 K HA -0.000 4.320 4.320 -0.000 0.000 0.201 30 K C 1.967 178.466 176.600 -0.168 0.000 1.048 30 K CA 1.123 57.290 56.287 -0.200 0.000 0.956 30 K CB -0.151 32.338 32.500 -0.017 0.000 0.746 30 K HN 0.271 nan 8.250 nan 0.000 0.461 31 S N 0.679 116.315 115.700 -0.106 0.000 2.517 31 S HA 0.048 4.518 4.470 -0.000 0.000 0.214 31 S C 0.147 174.696 174.600 -0.085 0.000 0.991 31 S CA -0.214 57.942 58.200 -0.074 0.000 0.906 31 S CB 0.043 63.231 63.200 -0.020 0.000 0.789 31 S HN 0.281 nan 8.310 nan 0.000 0.513 32 N N 0.924 119.554 118.700 -0.117 0.000 2.747 32 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 32 N C -0.731 174.746 175.510 -0.055 0.000 1.107 32 N CA 0.580 53.574 53.050 -0.094 0.000 0.707 32 N CB -1.473 36.957 38.487 -0.095 0.000 1.054 32 N HN 0.396 nan 8.380 nan 0.000 0.555 33 L N -0.398 120.812 121.223 -0.021 0.000 2.304 33 L HA 0.429 4.769 4.340 -0.000 0.000 0.268 33 L C 0.781 177.676 176.870 0.040 0.000 1.010 33 L CA -0.810 54.033 54.840 0.005 0.000 0.813 33 L CB 1.221 43.328 42.059 0.081 0.000 1.315 33 L HN -0.096 nan 8.230 nan 0.000 0.445 34 D N 0.253 120.686 120.400 0.055 0.000 2.302 34 D HA 0.114 4.754 4.640 -0.000 0.000 0.248 34 D C 0.930 177.296 176.300 0.110 0.000 1.094 34 D CA -0.058 53.986 54.000 0.072 0.000 0.897 34 D CB 1.479 42.316 40.800 0.062 0.000 1.200 34 D HN 0.404 nan 8.370 nan 0.000 0.429 35 R N 0.406 120.954 120.500 0.080 0.000 2.112 35 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 35 R C 2.198 178.540 176.300 0.069 0.000 1.137 35 R CA 2.364 58.505 56.100 0.067 0.000 0.944 35 R CB -0.548 29.781 30.300 0.048 0.000 0.857 35 R HN 0.605 nan 8.270 nan 0.000 0.435 36 T N -1.918 112.682 114.554 0.076 0.000 2.833 36 T HA -0.227 4.122 4.350 -0.000 0.000 0.269 36 T C 1.786 176.543 174.700 0.096 0.000 1.054 36 T CA 1.268 63.410 62.100 0.070 0.000 1.135 36 T CB -0.493 68.415 68.868 0.068 0.000 0.869 36 T HN 0.319 nan 8.240 nan 0.000 0.466 37 Y N 1.569 121.871 120.300 0.003 0.000 2.263 37 Y HA 0.089 4.638 4.550 -0.001 0.000 0.292 37 Y C 2.112 178.012 175.900 -0.000 0.000 1.130 37 Y CA 0.539 58.639 58.100 0.001 0.000 1.179 37 Y CB -0.253 38.205 38.460 -0.002 0.000 0.998 37 Y HN 0.096 nan 8.280 nan 0.000 0.532 38 I N -0.977 119.609 120.570 0.026 0.000 2.163 38 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 38 I C 2.664 178.733 176.117 -0.080 0.000 1.081 38 I CA 1.651 62.922 61.300 -0.048 0.000 1.353 38 I CB -1.617 36.396 38.000 0.022 0.000 1.054 38 I HN 0.219 nan 8.210 nan 0.000 0.407 39 S N 0.893 116.571 115.700 -0.036 0.000 2.365 39 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 39 S C 2.158 176.721 174.600 -0.061 0.000 1.039 39 S CA 1.924 60.103 58.200 -0.036 0.000 1.033 39 S CB -0.694 62.501 63.200 -0.009 0.000 0.887 39 S HN 0.565 nan 8.310 nan 0.000 0.447 40 G N 1.004 109.756 108.800 -0.081 0.000 2.418 40 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 40 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 40 G C 1.426 176.237 174.900 -0.149 0.000 1.158 40 G CA 0.904 45.944 45.100 -0.100 0.000 0.771 40 G HN 0.567 nan 8.290 nan 0.000 0.545 41 I N 0.509 120.930 120.570 -0.247 0.000 2.226 41 I HA -0.157 4.012 4.170 -0.000 0.000 0.245 41 I C 2.674 178.720 176.117 -0.119 0.000 1.100 41 I CA 1.247 62.407 61.300 -0.233 0.000 1.374 41 I CB -0.143 37.664 38.000 -0.322 0.000 1.057 41 I HN 0.245 nan 8.210 nan 0.000 0.413 42 E N 0.160 120.303 120.200 -0.095 0.000 2.347 42 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 42 E C 1.714 178.291 176.600 -0.038 0.000 1.008 42 E CA 0.437 56.801 56.400 -0.059 0.000 0.852 42 E CB 0.075 29.739 29.700 -0.059 0.000 0.783 42 E HN 0.423 nan 8.360 nan 0.000 0.505 43 R N 0.414 120.888 120.500 -0.042 0.000 2.393 43 R HA 0.135 4.475 4.340 -0.000 0.000 0.244 43 R C 0.103 176.390 176.300 -0.021 0.000 0.920 43 R CA -0.059 56.027 56.100 -0.024 0.000 1.076 43 R CB 0.250 30.537 30.300 -0.022 0.000 1.119 43 R HN 0.121 nan 8.270 nan 0.000 0.524 44 N N 0.599 119.280 118.700 -0.033 0.000 2.776 44 N HA -0.132 4.608 4.740 -0.000 0.000 0.250 44 N C -0.258 175.238 175.510 -0.023 0.000 1.112 44 N CA 1.137 54.172 53.050 -0.026 0.000 0.733 44 N CB -0.891 37.591 38.487 -0.008 0.000 1.097 44 N HN 0.263 nan 8.380 nan 0.000 0.558 45 S N -1.415 114.263 115.700 -0.037 0.000 2.701 45 S HA 0.273 4.743 4.470 -0.000 0.000 0.242 45 S C 0.269 174.853 174.600 -0.027 0.000 1.025 45 S CA -0.484 57.703 58.200 -0.021 0.000 1.016 45 S CB 1.074 64.265 63.200 -0.014 0.000 0.977 45 S HN 0.131 nan 8.310 nan 0.000 0.546 46 R N 1.857 122.318 120.500 -0.065 0.000 2.670 46 R HA 0.516 4.856 4.340 -0.000 0.000 0.289 46 R C -0.768 175.510 176.300 -0.036 0.000 0.965 46 R CA -0.705 55.361 56.100 -0.056 0.000 0.899 46 R CB 0.588 30.780 30.300 -0.181 0.000 1.173 46 R HN 0.106 nan 8.270 nan 0.000 0.456 47 N N 0.993 119.713 118.700 0.034 0.000 2.408 47 N HA 0.352 5.092 4.740 -0.000 0.000 0.260 47 N C -1.010 174.551 175.510 0.086 0.000 1.242 47 N CA -0.394 52.685 53.050 0.048 0.000 0.959 47 N CB 0.704 39.226 38.487 0.058 0.000 1.201 47 N HN 0.401 nan 8.380 nan 0.000 0.511 48 L N 0.518 121.792 121.223 0.085 0.000 2.476 48 L HA 0.408 4.748 4.340 -0.000 0.000 0.269 48 L C -0.123 176.808 176.870 0.100 0.000 0.965 48 L CA -0.451 54.460 54.840 0.118 0.000 0.845 48 L CB 1.264 43.351 42.059 0.047 0.000 1.259 48 L HN 0.713 nan 8.230 nan 0.000 0.403 49 T N 1.508 116.128 114.554 0.109 0.000 2.816 49 T HA 0.329 4.679 4.350 -0.000 0.000 0.282 49 T C 1.444 176.178 174.700 0.056 0.000 0.993 49 T CA -0.687 61.454 62.100 0.068 0.000 0.994 49 T CB 0.714 69.611 68.868 0.049 0.000 1.025 49 T HN 0.461 nan 8.240 nan 0.000 0.529 50 I N 0.743 121.341 120.570 0.047 0.000 2.226 50 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 50 I C 2.463 178.592 176.117 0.020 0.000 1.100 50 I CA 1.488 62.815 61.300 0.044 0.000 1.374 50 I CB -1.206 36.825 38.000 0.051 0.000 1.057 50 I HN 0.780 nan 8.210 nan 0.000 0.413 51 K N 0.425 120.834 120.400 0.015 0.000 2.097 51 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 51 K C 2.288 178.883 176.600 -0.007 0.000 1.049 51 K CA 1.527 57.813 56.287 -0.002 0.000 0.933 51 K CB -0.119 32.377 32.500 -0.007 0.000 0.717 51 K HN 0.173 nan 8.250 nan 0.000 0.442 52 S N 1.336 117.045 115.700 0.015 0.000 2.383 52 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 52 S C 1.772 176.381 174.600 0.014 0.000 1.026 52 S CA 0.751 58.976 58.200 0.041 0.000 0.981 52 S CB -0.166 63.119 63.200 0.142 0.000 0.818 52 S HN 0.168 nan 8.310 nan 0.000 0.472 53 L N 2.112 123.325 121.223 -0.017 0.000 2.046 53 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 53 L C 2.180 178.943 176.870 -0.178 0.000 1.077 53 L CA 1.854 56.626 54.840 -0.113 0.000 0.747 53 L CB -0.716 41.274 42.059 -0.115 0.000 0.896 53 L HN 0.292 nan 8.230 nan 0.000 0.432 54 E N -0.755 119.380 120.200 -0.109 0.000 2.077 54 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 54 E C 2.259 178.802 176.600 -0.095 0.000 0.989 54 E CA 1.345 57.683 56.400 -0.103 0.000 0.800 54 E CB -0.170 29.502 29.700 -0.048 0.000 0.746 54 E HN 0.576 nan 8.360 nan 0.000 0.452 55 L N 0.497 121.679 121.223 -0.067 0.000 2.046 55 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 55 L C 2.484 179.314 176.870 -0.067 0.000 1.077 55 L CA 0.971 55.776 54.840 -0.059 0.000 0.747 55 L CB -0.349 41.685 42.059 -0.041 0.000 0.896 55 L HN 0.257 nan 8.230 nan 0.000 0.432 56 I N -0.665 119.859 120.570 -0.076 0.000 2.226 56 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 56 I C 2.566 178.610 176.117 -0.122 0.000 1.100 56 I CA 1.451 62.702 61.300 -0.082 0.000 1.374 56 I CB -0.170 37.784 38.000 -0.077 0.000 1.057 56 I HN 0.267 nan 8.210 nan 0.000 0.413 57 M N 0.013 119.490 119.600 -0.204 0.000 2.213 57 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 57 M C 2.352 178.590 176.300 -0.104 0.000 1.062 57 M CA 1.530 56.705 55.300 -0.208 0.000 1.105 57 M CB -0.355 32.050 32.600 -0.325 0.000 1.385 57 M HN 0.119 nan 8.290 nan 0.000 0.417 58 K N 0.485 120.831 120.400 -0.088 0.000 2.057 58 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 58 K C 1.977 178.547 176.600 -0.049 0.000 1.050 58 K CA 1.557 57.809 56.287 -0.059 0.000 0.935 58 K CB -0.310 32.155 32.500 -0.058 0.000 0.715 58 K HN 0.386 nan 8.250 nan 0.000 0.439 59 G N 1.474 110.242 108.800 -0.053 0.000 2.422 59 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 59 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 59 G C 1.487 176.377 174.900 -0.018 0.000 1.146 59 G CA 0.518 45.594 45.100 -0.039 0.000 0.769 59 G HN 0.251 nan 8.290 nan 0.000 0.547 60 L N -0.204 121.007 121.223 -0.020 0.000 2.478 60 L HA 0.145 4.485 4.340 -0.000 0.000 0.223 60 L C 0.757 177.628 176.870 0.002 0.000 1.140 60 L CA 0.194 55.033 54.840 -0.002 0.000 0.842 60 L CB -0.333 41.732 42.059 0.010 0.000 0.953 60 L HN 0.282 nan 8.230 nan 0.000 0.452 61 E N -0.017 120.178 120.200 -0.008 0.000 2.230 61 E HA -0.205 4.145 4.350 -0.000 0.000 0.206 61 E C -0.526 176.078 176.600 0.007 0.000 1.309 61 E CA 0.136 56.534 56.400 -0.003 0.000 0.697 61 E CB -1.053 28.649 29.700 0.003 0.000 1.146 61 E HN 0.172 nan 8.360 nan 0.000 0.363 62 V N 0.916 120.834 119.914 0.007 0.000 2.823 62 V HA 0.552 4.671 4.120 -0.000 0.000 0.312 62 V C 0.074 176.181 176.094 0.021 0.000 1.072 62 V CA 0.115 62.432 62.300 0.029 0.000 0.937 62 V CB 2.257 34.121 31.823 0.069 0.000 1.013 62 V HN 0.386 nan 8.190 nan 0.000 0.430 63 S N 3.470 119.194 115.700 0.041 0.000 2.617 63 S HA 0.253 4.723 4.470 -0.000 0.000 0.269 63 S C 0.714 175.356 174.600 0.070 0.000 1.292 63 S CA -0.218 58.010 58.200 0.046 0.000 1.010 63 S CB 1.115 64.348 63.200 0.055 0.000 0.944 63 S HN 0.769 nan 8.310 nan 0.000 0.536 64 D N 1.299 121.751 120.400 0.086 0.000 2.106 64 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 64 D C 2.132 178.613 176.300 0.301 0.000 0.997 64 D CA 1.353 55.457 54.000 0.173 0.000 0.834 64 D CB -0.740 40.212 40.800 0.253 0.000 0.956 64 D HN 0.382 nan 8.370 nan 0.000 0.448 65 V N 1.072 121.130 119.914 0.241 0.000 2.252 65 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 65 V C 2.767 178.977 176.094 0.193 0.000 1.056 65 V CA 1.273 63.711 62.300 0.231 0.000 1.022 65 V CB -0.609 31.297 31.823 0.137 0.000 0.641 65 V HN 0.051 nan 8.190 nan 0.000 0.445 66 V N -0.735 119.257 119.914 0.130 0.000 2.332 66 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 66 V C 2.120 178.254 176.094 0.067 0.000 1.055 66 V CA 2.520 64.871 62.300 0.084 0.000 1.038 66 V CB -0.744 31.116 31.823 0.062 0.000 0.651 66 V HN 0.571 nan 8.190 nan 0.000 0.450 67 F N 0.353 120.254 119.950 -0.081 0.000 2.075 67 F HA -0.202 4.325 4.527 -0.001 0.000 0.297 67 F C 2.036 177.719 175.800 -0.195 0.000 1.113 67 F CA 1.919 59.793 58.000 -0.210 0.000 1.218 67 F CB -0.348 38.409 39.000 -0.405 0.000 0.984 67 F HN 0.146 nan 8.300 nan 0.000 0.472 68 F N 0.686 120.761 119.950 0.207 0.000 2.325 68 F HA -0.068 4.459 4.527 0.001 0.000 0.299 68 F C 2.393 178.192 175.800 -0.001 0.000 1.090 68 F CA 1.339 59.403 58.000 0.106 0.000 1.392 68 F CB -0.950 38.143 39.000 0.155 0.000 1.053 68 F HN 0.044 nan 8.300 nan 0.000 0.521 69 E N -0.015 120.280 120.200 0.158 0.000 2.077 69 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 69 E C 2.234 178.836 176.600 0.004 0.000 0.989 69 E CA 1.242 57.688 56.400 0.077 0.000 0.800 69 E CB -0.130 29.609 29.700 0.065 0.000 0.746 69 E HN 0.352 nan 8.360 nan 0.000 0.452 70 M N -0.150 119.405 119.600 -0.076 0.000 2.175 70 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 70 M C 2.201 178.411 176.300 -0.150 0.000 1.063 70 M CA 0.654 55.876 55.300 -0.130 0.000 1.119 70 M CB -0.075 32.397 32.600 -0.213 0.000 1.377 70 M HN 0.181 nan 8.290 nan 0.000 0.415 71 L N 0.946 122.047 121.223 -0.204 0.000 2.017 71 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 71 L C 2.089 178.950 176.870 -0.015 0.000 1.073 71 L CA 1.832 56.595 54.840 -0.129 0.000 0.745 71 L CB -0.486 41.542 42.059 -0.051 0.000 0.894 71 L HN 0.201 nan 8.230 nan 0.000 0.432 72 I N -0.680 119.909 120.570 0.032 0.000 2.163 72 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 72 I C 2.523 178.650 176.117 0.016 0.000 1.085 72 I CA 1.477 62.802 61.300 0.042 0.000 1.347 72 I CB -0.361 37.672 38.000 0.054 0.000 1.044 72 I HN 0.231 nan 8.210 nan 0.000 0.408 73 K N 0.536 120.936 120.400 0.001 0.000 2.074 73 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 73 K C 2.099 178.687 176.600 -0.021 0.000 1.048 73 K CA 1.751 58.035 56.287 -0.006 0.000 0.926 73 K CB -0.032 32.462 32.500 -0.009 0.000 0.713 73 K HN 0.074 nan 8.250 nan 0.000 0.444 74 E N 0.601 120.777 120.200 -0.041 0.000 2.072 74 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 74 E C 1.689 178.233 176.600 -0.092 0.000 0.985 74 E CA 1.139 57.484 56.400 -0.091 0.000 0.801 74 E CB -0.066 29.570 29.700 -0.105 0.000 0.750 74 E HN 0.309 nan 8.360 nan 0.000 0.452 75 I N 0.143 120.694 120.570 -0.031 0.000 2.361 75 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 75 I C 1.953 178.116 176.117 0.076 0.000 1.133 75 I CA 0.721 62.057 61.300 0.060 0.000 1.413 75 I CB -0.088 37.981 38.000 0.114 0.000 1.073 75 I HN 0.132 nan 8.210 nan 0.000 0.424 76 L N 0.688 121.929 121.223 0.030 0.000 2.313 76 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 76 L C 1.926 178.799 176.870 0.006 0.000 1.119 76 L CA 0.032 54.885 54.840 0.021 0.000 0.809 76 L CB -0.908 41.159 42.059 0.013 0.000 0.933 76 L HN 0.161 nan 8.230 nan 0.000 0.449 77 K N 0.000 120.391 120.400 -0.014 0.000 2.780 77 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 77 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 77 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 77 K HN 0.000 nan 8.250 nan 0.000 0.543