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 1kc8_1_1 DATA FIRST_RESID 10 DATA SEQUENCE RTGRFGPRYG LKIRVRVADV EIKHKKKHKC PVCGFKKLKR AGTGIWMCGH DATA SEQUENCE CGYKIAGGCY QPETVAGKAV MKA 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.197 176.300 -0.172 0.000 0.000 10 R CA 0.000 56.053 56.100 -0.078 0.000 0.000 10 R CB 0.000 30.277 30.300 -0.038 0.000 0.000 11 T N -0.065 114.400 114.554 -0.149 0.000 3.025 11 T HA -0.009 4.341 4.350 -0.000 0.000 0.270 11 T C 1.587 176.176 174.700 -0.184 0.000 1.126 11 T CA 1.699 63.667 62.100 -0.220 0.000 1.105 11 T CB -0.887 68.004 68.868 0.039 0.000 0.884 11 T HN 0.577 nan 8.240 nan 0.000 0.522 12 G N 2.110 110.848 108.800 -0.105 0.000 2.485 12 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.221 12 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.221 12 G C 1.524 176.393 174.900 -0.052 0.000 1.115 12 G CA 0.979 46.050 45.100 -0.048 0.000 0.751 12 G HN 0.668 nan 8.290 nan 0.000 0.567 13 R N -0.656 119.756 120.500 -0.146 0.000 2.241 13 R HA 0.117 4.457 4.340 -0.000 0.000 0.224 13 R C 1.754 178.081 176.300 0.045 0.000 1.101 13 R CA 0.882 56.922 56.100 -0.100 0.000 0.995 13 R CB -0.620 29.573 30.300 -0.178 0.000 0.870 13 R HN 0.426 nan 8.270 nan 0.000 0.463 14 F N 1.663 121.666 119.950 0.088 0.000 2.780 14 F HA 0.166 4.693 4.527 0.000 0.000 0.299 14 F C 1.797 177.575 175.800 -0.037 0.000 1.146 14 F CA -0.045 58.029 58.000 0.123 0.000 1.428 14 F CB 0.176 39.336 39.000 0.267 0.000 1.115 14 F HN 0.383 nan 8.300 nan 0.000 0.583 15 G N 2.112 110.992 108.800 0.132 0.000 2.574 15 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.282 15 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.282 15 G C -1.790 173.116 174.900 0.010 0.000 1.257 15 G CA -0.014 45.108 45.100 0.038 0.000 0.956 15 G HN 0.197 nan 8.290 nan 0.000 0.560 16 P HA 0.210 nan 4.420 nan 0.000 0.253 16 P C 0.398 177.618 177.300 -0.134 0.000 1.459 16 P CA 0.117 63.184 63.100 -0.056 0.000 0.908 16 P CB 0.077 31.751 31.700 -0.045 0.000 1.470 17 R N -0.932 119.405 120.500 -0.273 0.000 2.596 17 R HA 0.391 4.731 4.340 -0.000 0.000 0.267 17 R C 0.422 176.389 176.300 -0.555 0.000 1.026 17 R CA -0.566 55.167 56.100 -0.610 0.000 1.087 17 R CB 0.424 29.978 30.300 -1.243 0.000 1.132 17 R HN 0.044 nan 8.270 nan 0.000 0.531 18 Y N -1.151 119.095 120.300 -0.090 0.000 3.296 18 Y HA -0.341 4.209 4.550 -0.000 0.000 0.436 18 Y C 0.899 176.757 175.900 -0.070 0.000 1.303 18 Y CA 0.640 58.663 58.100 -0.127 0.000 2.243 18 Y CB -1.535 36.764 38.460 -0.269 0.000 0.885 18 Y HN 1.026 nan 8.280 nan 0.000 0.475 19 G N -0.130 108.720 108.800 0.084 0.000 2.661 19 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.685 19 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.685 19 G C 0.217 175.160 174.900 0.071 0.000 1.298 19 G CA -0.417 44.717 45.100 0.056 0.000 0.855 19 G HN 0.317 nan 8.290 nan 0.000 0.560 20 L N 0.215 121.468 121.223 0.049 0.000 1.933 20 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 20 L C 3.162 180.062 176.870 0.049 0.000 1.078 20 L CA 2.544 57.412 54.840 0.048 0.000 0.773 20 L CB -0.565 41.513 42.059 0.031 0.000 0.890 20 L HN 0.782 nan 8.230 nan 0.000 0.434 21 K N -0.096 120.324 120.400 0.033 0.000 2.044 21 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 21 K C 2.018 178.634 176.600 0.027 0.000 1.049 21 K CA 1.611 57.913 56.287 0.025 0.000 0.927 21 K CB -0.329 32.179 32.500 0.012 0.000 0.713 21 K HN 0.245 nan 8.250 nan 0.000 0.443 22 I N 1.344 121.931 120.570 0.028 0.000 2.091 22 I HA -0.366 3.804 4.170 -0.000 0.000 0.239 22 I C 2.631 178.788 176.117 0.068 0.000 1.061 22 I CA 1.732 63.039 61.300 0.012 0.000 1.317 22 I CB -0.255 37.731 38.000 -0.023 0.000 1.031 22 I HN 0.262 nan 8.210 nan 0.000 0.401 23 R N 0.070 120.659 120.500 0.149 0.000 2.193 23 R HA -0.022 4.318 4.340 -0.000 0.000 0.213 23 R C 1.921 178.311 176.300 0.150 0.000 1.055 23 R CA 0.796 57.056 56.100 0.268 0.000 0.995 23 R CB -0.698 29.844 30.300 0.404 0.000 0.893 23 R HN 0.166 nan 8.270 nan 0.000 0.459 24 V N 1.706 121.675 119.914 0.092 0.000 2.453 24 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 24 V C 2.358 178.474 176.094 0.037 0.000 1.048 24 V CA 1.698 64.031 62.300 0.056 0.000 1.049 24 V CB -0.407 31.440 31.823 0.039 0.000 0.672 24 V HN 0.356 nan 8.190 nan 0.000 0.457 25 R N -0.858 119.659 120.500 0.028 0.000 2.193 25 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 25 R C 2.099 178.387 176.300 -0.020 0.000 1.055 25 R CA 0.836 56.934 56.100 -0.003 0.000 0.995 25 R CB -0.215 30.073 30.300 -0.019 0.000 0.893 25 R HN 0.383 nan 8.270 nan 0.000 0.459 26 V N 0.697 120.626 119.914 0.024 0.000 2.488 26 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 26 V C 2.342 178.439 176.094 0.004 0.000 1.046 26 V CA 1.829 64.143 62.300 0.023 0.000 1.053 26 V CB -0.310 31.625 31.823 0.187 0.000 0.679 26 V HN 0.339 nan 8.190 nan 0.000 0.458 27 A N -0.016 122.817 122.820 0.022 0.000 1.873 27 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 27 A C 1.974 179.571 177.584 0.021 0.000 1.186 27 A CA 1.939 53.983 52.037 0.013 0.000 0.616 27 A CB -0.663 18.348 19.000 0.018 0.000 0.823 27 A HN 0.499 nan 8.150 nan 0.000 0.442 28 D N -0.138 120.272 120.400 0.017 0.000 2.103 28 D HA -0.142 4.498 4.640 -0.000 0.000 0.190 28 D C 2.090 178.406 176.300 0.027 0.000 0.997 28 D CA 1.725 55.737 54.000 0.020 0.000 0.833 28 D CB -0.629 40.178 40.800 0.011 0.000 0.961 28 D HN 0.165 nan 8.370 nan 0.000 0.447 29 V N 1.049 120.953 119.914 -0.017 0.000 2.287 29 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 29 V C 2.213 178.335 176.094 0.047 0.000 1.053 29 V CA 1.876 64.145 62.300 -0.051 0.000 1.027 29 V CB -0.501 31.161 31.823 -0.268 0.000 0.646 29 V HN 0.260 nan 8.190 nan 0.000 0.447 30 E N -0.468 119.762 120.200 0.051 0.000 2.208 30 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 30 E C 2.154 178.886 176.600 0.219 0.000 0.988 30 E CA 1.149 57.671 56.400 0.204 0.000 0.828 30 E CB -0.123 29.656 29.700 0.132 0.000 0.763 30 E HN 0.642 nan 8.360 nan 0.000 0.478 31 I N 1.273 121.920 120.570 0.128 0.000 2.202 31 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 31 I C 2.295 178.494 176.117 0.137 0.000 1.091 31 I CA 1.304 62.664 61.300 0.101 0.000 1.368 31 I CB 0.112 38.146 38.000 0.058 0.000 1.058 31 I HN -0.045 nan 8.210 nan 0.000 0.410 32 K N -0.352 120.150 120.400 0.169 0.000 2.026 32 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 32 K C 2.209 179.036 176.600 0.378 0.000 1.048 32 K CA 1.694 58.109 56.287 0.214 0.000 0.929 32 K CB -0.419 32.190 32.500 0.181 0.000 0.713 32 K HN 0.400 nan 8.250 nan 0.000 0.439 33 H N 1.456 120.699 119.070 0.287 0.000 2.321 33 H HA -0.105 4.451 4.556 0.000 0.000 0.295 33 H C 1.155 176.767 175.328 0.473 0.000 1.102 33 H CA 1.993 58.295 56.048 0.422 0.000 1.266 33 H CB 0.150 30.098 29.762 0.311 0.000 1.363 33 H HN 0.043 nan 8.280 nan 0.000 0.492 34 K N 0.378 120.929 120.400 0.253 0.000 2.444 34 K HA 0.075 4.395 4.320 -0.000 0.000 0.193 34 K C 0.433 177.020 176.600 -0.022 0.000 1.024 34 K CA -0.086 56.252 56.287 0.085 0.000 1.077 34 K CB 0.514 33.045 32.500 0.051 0.000 0.833 34 K HN 0.206 nan 8.250 nan 0.000 0.517 35 K N 1.688 122.033 120.400 -0.091 0.000 2.336 35 K HA 0.052 4.372 4.320 -0.000 0.000 0.262 35 K C -0.157 176.036 176.600 -0.678 0.000 0.992 35 K CA 0.228 56.333 56.287 -0.303 0.000 0.927 35 K CB 0.459 32.842 32.500 -0.195 0.000 0.956 35 K HN -0.049 nan 8.250 nan 0.000 0.495 36 K N 2.516 122.682 120.400 -0.390 0.000 2.368 36 K HA 0.065 4.385 4.320 -0.000 0.000 0.282 36 K C -0.329 176.056 176.600 -0.358 0.000 1.035 36 K CA 0.013 56.128 56.287 -0.288 0.000 0.973 36 K CB 0.366 32.787 32.500 -0.131 0.000 0.957 36 K HN 0.428 nan 8.250 nan 0.000 0.474 37 H N 2.081 121.170 119.070 0.031 0.000 2.495 37 H HA 0.209 4.765 4.556 0.000 0.000 0.348 37 H C -0.510 174.825 175.328 0.012 0.000 1.113 37 H CA -0.795 55.251 56.048 -0.003 0.000 1.195 37 H CB 1.458 31.201 29.762 -0.031 0.000 1.521 37 H HN 0.307 nan 8.280 nan 0.000 0.509 38 K N 1.651 122.116 120.400 0.108 0.000 2.310 38 K HA 0.144 4.464 4.320 -0.000 0.000 0.290 38 K C 0.131 176.783 176.600 0.087 0.000 1.077 38 K CA -0.239 56.086 56.287 0.063 0.000 0.922 38 K CB 0.606 33.117 32.500 0.018 0.000 1.057 38 K HN 0.409 nan 8.250 nan 0.000 0.479 39 C N 5.088 124.467 119.300 0.131 0.000 2.634 39 C HA 0.055 4.515 4.460 -0.000 0.000 0.417 39 C C -0.858 174.197 174.990 0.108 0.000 1.334 39 C CA -1.476 57.638 59.018 0.159 0.000 1.829 39 C CB 0.070 27.939 27.740 0.214 0.000 2.665 39 C HN 0.728 nan 8.230 nan 0.000 0.614 40 P HA -0.078 nan 4.420 nan 0.000 0.216 40 P C 1.613 178.871 177.300 -0.070 0.000 1.153 40 P CA 1.011 64.142 63.100 0.051 0.000 0.844 40 P CB 0.040 31.827 31.700 0.145 0.000 0.787 41 V N 0.214 119.986 119.914 -0.236 0.000 2.227 41 V HA -0.195 3.925 4.120 -0.000 0.000 0.238 41 V C 2.004 178.032 176.094 -0.110 0.000 1.039 41 V CA 1.842 63.935 62.300 -0.345 0.000 0.990 41 V CB -1.061 30.373 31.823 -0.648 0.000 0.635 41 V HN 0.270 nan 8.190 nan 0.000 0.453 42 C N 0.371 119.662 119.300 -0.014 0.000 2.644 42 C HA 0.582 5.042 4.460 -0.000 0.000 0.330 42 C C 1.995 177.047 174.990 0.104 0.000 1.606 42 C CA 0.055 59.123 59.018 0.083 0.000 2.115 42 C CB 0.386 28.243 27.740 0.195 0.000 1.990 42 C HN 0.648 nan 8.230 nan 0.000 0.581 43 G N -0.899 107.993 108.800 0.155 0.000 3.159 43 G HA2 0.251 4.211 3.960 -0.000 0.000 0.232 43 G HA3 0.251 4.211 3.960 -0.000 0.000 0.232 43 G C 0.160 175.130 174.900 0.116 0.000 1.116 43 G CA -0.115 45.050 45.100 0.108 0.000 0.767 43 G HN 0.565 nan 8.290 nan 0.000 0.547 44 F N 1.595 121.535 119.950 -0.017 0.000 2.563 44 F HA 0.233 4.760 4.527 -0.000 0.000 0.363 44 F C 1.220 177.020 175.800 0.001 0.000 1.123 44 F CA 0.054 58.023 58.000 -0.053 0.000 1.307 44 F CB 1.001 39.894 39.000 -0.178 0.000 1.115 44 F HN -0.117 nan 8.300 nan 0.000 0.592 45 K N 4.447 124.817 120.400 -0.050 0.000 2.751 45 K HA 0.109 4.429 4.320 -0.000 0.000 0.252 45 K C -0.151 176.499 176.600 0.083 0.000 1.277 45 K CA 0.146 56.432 56.287 -0.001 0.000 1.226 45 K CB -0.113 32.329 32.500 -0.097 0.000 1.658 45 K HN 0.509 nan 8.250 nan 0.000 0.303 46 K N 1.581 122.089 120.400 0.181 0.000 3.084 46 K HA 0.238 4.558 4.320 -0.000 0.000 0.210 46 K C -0.569 176.159 176.600 0.213 0.000 1.137 46 K CA -0.187 56.220 56.287 0.201 0.000 1.010 46 K CB 0.611 33.270 32.500 0.266 0.000 0.806 46 K HN 0.160 nan 8.250 nan 0.000 0.460 47 L N 1.773 123.136 121.223 0.232 0.000 2.272 47 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 47 L C -0.106 176.998 176.870 0.390 0.000 1.032 47 L CA -0.462 54.559 54.840 0.301 0.000 0.810 47 L CB 0.926 43.163 42.059 0.297 0.000 1.205 47 L HN 0.003 nan 8.230 nan 0.000 0.422 48 K N 3.319 123.923 120.400 0.339 0.000 2.375 48 K HA 0.434 4.754 4.320 -0.000 0.000 0.249 48 K C -0.598 176.099 176.600 0.160 0.000 0.942 48 K CA -1.049 55.407 56.287 0.282 0.000 0.806 48 K CB 2.826 35.397 32.500 0.118 0.000 1.227 48 K HN 0.451 nan 8.250 nan 0.000 0.430 49 R N 1.073 121.494 120.500 -0.132 0.000 2.489 49 R HA 0.059 4.399 4.340 -0.000 0.000 0.287 49 R C 0.305 176.336 176.300 -0.448 0.000 1.053 49 R CA 0.409 56.009 56.100 -0.834 0.000 1.036 49 R CB 0.872 30.507 30.300 -1.108 0.000 0.966 49 R HN 0.878 nan 8.270 nan 0.000 0.432 50 A N 3.174 125.727 122.820 -0.444 0.000 2.063 50 A HA 0.295 4.615 4.320 -0.000 0.000 0.211 50 A C 0.733 178.179 177.584 -0.231 0.000 1.177 50 A CA 0.997 52.888 52.037 -0.243 0.000 0.759 50 A CB 0.480 19.377 19.000 -0.173 0.000 0.857 50 A HN 0.827 nan 8.150 nan 0.000 0.468 51 G N -1.946 106.662 108.800 -0.321 0.000 2.348 51 G HA2 0.381 4.341 3.960 -0.000 0.000 0.296 51 G HA3 0.381 4.341 3.960 -0.000 0.000 0.296 51 G C -0.962 173.774 174.900 -0.272 0.000 1.258 51 G CA 0.054 45.018 45.100 -0.226 0.000 0.868 51 G HN 0.006 nan 8.290 nan 0.000 0.488 52 T N 1.418 115.865 114.554 -0.178 0.000 2.759 52 T HA 0.396 4.746 4.350 -0.000 0.000 0.273 52 T C 1.557 176.145 174.700 -0.187 0.000 0.938 52 T CA 2.052 64.041 62.100 -0.185 0.000 1.197 52 T CB -0.086 68.708 68.868 -0.123 0.000 0.887 52 T HN 2.244 nan 8.240 nan 0.000 0.540 53 G N 3.836 112.514 108.800 -0.203 0.000 2.184 53 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 53 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 53 G C 0.170 175.040 174.900 -0.049 0.000 0.975 53 G CA -0.222 44.859 45.100 -0.033 0.000 0.642 53 G HN 0.708 nan 8.290 nan 0.000 0.536 54 I N -0.280 120.087 120.570 -0.338 0.000 2.354 54 I HA 0.609 4.779 4.170 -0.000 0.000 0.292 54 I C -0.191 175.548 176.117 -0.630 0.000 0.989 54 I CA -0.939 60.187 61.300 -0.289 0.000 1.188 54 I CB 0.920 38.797 38.000 -0.206 0.000 1.342 54 I HN 0.090 nan 8.210 nan 0.000 0.457 55 W N 6.715 127.973 121.300 -0.069 0.000 2.844 55 W HA 0.732 5.391 4.660 -0.000 0.000 0.340 55 W C -0.359 176.124 176.519 -0.060 0.000 1.093 55 W CA -0.546 56.768 57.345 -0.051 0.000 1.212 55 W CB 1.522 30.952 29.460 -0.050 0.000 1.422 55 W HN 0.205 nan 8.180 nan 0.000 0.515 56 M N 2.457 122.169 119.600 0.188 0.000 2.531 56 M HA 0.528 5.008 4.480 -0.000 0.000 0.286 56 M C -1.549 174.857 176.300 0.177 0.000 1.232 56 M CA -0.560 54.812 55.300 0.120 0.000 0.877 56 M CB 1.823 34.450 32.600 0.046 0.000 1.726 56 M HN 0.618 nan 8.290 nan 0.000 0.463 57 C N 2.749 122.162 119.300 0.187 0.000 2.255 57 C HA 0.607 5.067 4.460 -0.000 0.000 0.326 57 C C 1.603 176.690 174.990 0.160 0.000 1.258 57 C CA 0.002 59.145 59.018 0.209 0.000 1.676 57 C CB -0.023 27.873 27.740 0.259 0.000 2.314 57 C HN 1.078 nan 8.230 nan 0.000 0.509 58 G N 2.634 111.525 108.800 0.152 0.000 2.470 58 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 58 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 58 G C 1.285 176.256 174.900 0.118 0.000 1.121 58 G CA 1.330 46.498 45.100 0.113 0.000 0.766 58 G HN 0.951 nan 8.290 nan 0.000 0.553 59 H N 0.220 119.324 119.070 0.056 0.000 2.268 59 H HA -0.082 4.474 4.556 -0.000 0.000 0.304 59 H C 2.488 177.809 175.328 -0.011 0.000 1.064 59 H CA 1.931 57.977 56.048 -0.004 0.000 1.316 59 H CB -0.542 29.202 29.762 -0.031 0.000 1.386 59 H HN 0.273 nan 8.280 nan 0.000 0.496 60 C N -0.428 118.795 119.300 -0.129 0.000 2.926 60 C HA 0.546 5.006 4.460 -0.000 0.000 0.272 60 C C 1.891 176.876 174.990 -0.009 0.000 1.249 60 C CA 0.609 59.529 59.018 -0.162 0.000 1.691 60 C CB -0.249 27.433 27.740 -0.097 0.000 1.983 60 C HN 0.895 nan 8.230 nan 0.000 0.615 61 G N -0.049 108.786 108.800 0.059 0.000 2.176 61 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.253 61 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.253 61 G C -0.090 174.889 174.900 0.133 0.000 0.979 61 G CA 0.325 45.471 45.100 0.077 0.000 0.641 61 G HN 0.902 nan 8.290 nan 0.000 0.530 62 Y N 1.796 122.117 120.300 0.035 0.000 2.805 62 Y HA 0.373 4.923 4.550 0.000 0.000 0.331 62 Y C 0.742 176.680 175.900 0.065 0.000 1.241 62 Y CA 0.487 58.615 58.100 0.046 0.000 1.546 62 Y CB 0.415 38.909 38.460 0.057 0.000 1.248 62 Y HN 0.215 nan 8.280 nan 0.000 0.559 63 K N 8.164 128.356 120.400 -0.346 0.000 2.293 63 K HA 0.491 4.811 4.320 -0.000 0.000 0.267 63 K C -1.180 175.119 176.600 -0.502 0.000 1.010 63 K CA -0.560 55.555 56.287 -0.286 0.000 0.875 63 K CB 0.367 32.779 32.500 -0.147 0.000 1.106 63 K HN 0.737 nan 8.250 nan 0.000 0.450 64 I N 0.568 120.951 120.570 -0.312 0.000 2.797 64 I HA 0.614 4.784 4.170 -0.000 0.000 0.307 64 I C -0.388 175.746 176.117 0.028 0.000 1.033 64 I CA -1.412 59.761 61.300 -0.210 0.000 1.071 64 I CB 2.084 40.018 38.000 -0.109 0.000 1.255 64 I HN 0.437 nan 8.210 nan 0.000 0.445 65 A N 2.684 125.519 122.820 0.025 0.000 2.260 65 A HA 0.854 5.174 4.320 -0.000 0.000 0.308 65 A C 0.110 177.761 177.584 0.111 0.000 1.254 65 A CA 0.001 52.085 52.037 0.078 0.000 0.874 65 A CB 0.306 19.321 19.000 0.025 0.000 1.153 65 A HN 1.077 nan 8.150 nan 0.000 0.527 66 G N 0.865 109.799 108.800 0.223 0.000 3.021 66 G HA2 0.638 4.598 3.960 -0.000 0.000 0.290 66 G HA3 0.638 4.598 3.960 -0.000 0.000 0.290 66 G C 0.270 175.262 174.900 0.153 0.000 1.291 66 G CA -0.034 45.115 45.100 0.083 0.000 0.834 66 G HN 1.140 nan 8.290 nan 0.000 0.564 67 G N -1.594 107.244 108.800 0.064 0.000 2.631 67 G HA2 0.315 4.275 3.960 -0.000 0.000 0.271 67 G HA3 0.315 4.275 3.960 -0.000 0.000 0.271 67 G C 1.004 176.016 174.900 0.186 0.000 1.302 67 G CA 0.479 45.629 45.100 0.083 0.000 1.002 67 G HN 0.680 nan 8.290 nan 0.000 0.519 68 C N -1.872 117.389 119.300 -0.065 0.000 2.475 68 C HA 0.150 4.610 4.460 -0.000 0.000 0.279 68 C C 1.672 176.384 174.990 -0.464 0.000 1.322 68 C CA 0.516 59.277 59.018 -0.428 0.000 1.734 68 C CB -0.995 26.182 27.740 -0.938 0.000 2.005 68 C HN 0.630 nan 8.230 nan 0.000 0.495 69 Y N -0.429 120.045 120.300 0.290 0.000 2.527 69 Y HA 0.340 4.890 4.550 -0.000 0.000 0.247 69 Y C 0.444 176.694 175.900 0.583 0.000 1.138 69 Y CA -0.219 58.071 58.100 0.316 0.000 1.228 69 Y CB -0.010 38.374 38.460 -0.126 0.000 1.252 69 Y HN 0.325 nan 8.280 nan 0.000 0.531 70 Q N 0.901 120.945 119.800 0.408 0.000 2.340 70 Q HA 0.250 4.590 4.340 -0.000 0.000 0.276 70 Q C -2.349 173.209 176.000 -0.737 0.000 1.048 70 Q CA -2.228 53.456 55.803 -0.198 0.000 0.832 70 Q CB 2.746 31.430 28.738 -0.091 0.000 1.373 70 Q HN -0.198 nan 8.270 nan 0.000 0.409 71 P HA -0.163 nan 4.420 nan 0.000 0.218 71 P C -0.536 176.392 177.300 -0.620 0.000 1.149 71 P CA 1.235 63.408 63.100 -1.545 0.000 0.817 71 P CB 0.613 31.487 31.700 -1.378 0.000 0.785 72 E N -0.261 119.686 120.200 -0.421 0.000 2.222 72 E HA 0.360 4.710 4.350 -0.000 0.000 0.267 72 E C -0.173 176.347 176.600 -0.133 0.000 0.884 72 E CA -0.615 55.658 56.400 -0.210 0.000 0.764 72 E CB 1.857 31.463 29.700 -0.156 0.000 1.169 72 E HN 0.001 nan 8.360 nan 0.000 0.413 73 T N -1.933 112.576 114.554 -0.076 0.000 2.918 73 T HA 0.222 4.572 4.350 -0.000 0.000 0.286 73 T C 1.228 175.913 174.700 -0.024 0.000 1.026 73 T CA -0.812 61.267 62.100 -0.034 0.000 1.031 73 T CB 1.371 70.232 68.868 -0.013 0.000 1.046 73 T HN 0.141 nan 8.240 nan 0.000 0.479 74 V N 1.670 121.578 119.914 -0.010 0.000 2.453 74 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 74 V C 2.965 179.055 176.094 -0.006 0.000 1.068 74 V CA 2.417 64.713 62.300 -0.007 0.000 1.070 74 V CB -1.583 30.241 31.823 0.001 0.000 0.664 74 V HN 1.068 nan 8.190 nan 0.000 0.461 75 A N 0.348 123.166 122.820 -0.004 0.000 1.970 75 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 75 A C 2.404 179.985 177.584 -0.006 0.000 1.170 75 A CA 1.336 53.371 52.037 -0.003 0.000 0.645 75 A CB -0.941 18.060 19.000 0.001 0.000 0.816 75 A HN 0.508 nan 8.150 nan 0.000 0.447 76 G N 0.098 108.891 108.800 -0.012 0.000 2.432 76 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 76 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 76 G C 1.632 176.524 174.900 -0.014 0.000 1.135 76 G CA 1.088 46.180 45.100 -0.014 0.000 0.767 76 G HN 0.582 nan 8.290 nan 0.000 0.550 77 K N 0.508 120.898 120.400 -0.017 0.000 2.103 77 K HA 0.177 4.497 4.320 -0.000 0.000 0.204 77 K C 2.919 179.515 176.600 -0.008 0.000 1.052 77 K CA 0.766 57.045 56.287 -0.014 0.000 0.945 77 K CB -0.166 32.324 32.500 -0.017 0.000 0.722 77 K HN 0.231 nan 8.250 nan 0.000 0.443 78 A N 1.354 124.171 122.820 -0.006 0.000 1.978 78 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 78 A C 2.359 179.942 177.584 -0.002 0.000 1.170 78 A CA 1.394 53.429 52.037 -0.003 0.000 0.636 78 A CB -0.710 18.289 19.000 -0.002 0.000 0.810 78 A HN 0.061 nan 8.150 nan 0.000 0.448 79 V N 0.110 120.023 119.914 -0.002 0.000 2.255 79 V HA -0.375 3.745 4.120 -0.000 0.000 0.247 79 V C 2.626 178.721 176.094 0.001 0.000 1.051 79 V CA 2.332 64.632 62.300 0.000 0.000 1.018 79 V CB -0.867 30.957 31.823 0.001 0.000 0.641 79 V HN 0.605 nan 8.190 nan 0.000 0.445 80 M N -0.379 119.221 119.600 -0.000 0.000 2.089 80 M HA -0.291 4.189 4.480 -0.000 0.000 0.257 80 M C 2.142 178.442 176.300 0.000 0.000 1.071 80 M CA 2.144 57.444 55.300 0.001 0.000 1.096 80 M CB -0.704 31.895 32.600 -0.001 0.000 1.330 80 M HN 0.331 nan 8.290 nan 0.000 0.403 81 K N 0.742 121.142 120.400 -0.001 0.000 1.969 81 K HA 0.045 4.365 4.320 -0.000 0.000 0.220 81 K C 1.262 177.862 176.600 0.000 0.000 1.040 81 K CA 0.828 57.115 56.287 -0.001 0.000 0.981 81 K CB -0.751 31.748 32.500 -0.001 0.000 0.746 81 K HN 0.309 nan 8.250 nan 0.000 0.444 82 A N 0.000 122.820 122.820 0.000 0.000 2.254 82 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 82 A CA 0.000 52.038 52.037 0.001 0.000 0.836 82 A CB 0.000 19.001 19.000 0.001 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486