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 1w2b_1_Y 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 0.000 176.191 176.300 -0.182 0.000 0.000 10 R CA 0.000 56.049 56.100 -0.086 0.000 0.000 10 R CB 0.000 30.274 30.300 -0.043 0.000 0.000 11 T N 0.009 114.473 114.554 -0.150 0.000 3.188 11 T HA 0.211 4.561 4.350 0.000 0.000 0.250 11 T C 1.129 175.752 174.700 -0.130 0.000 1.077 11 T CA 0.541 62.502 62.100 -0.232 0.000 0.967 11 T CB -0.454 68.431 68.868 0.029 0.000 1.006 11 T HN 0.541 nan 8.240 nan 0.000 0.552 12 G N 1.598 110.336 108.800 -0.102 0.000 2.534 12 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 12 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 12 G C 1.598 176.486 174.900 -0.020 0.000 1.128 12 G CA 0.008 45.091 45.100 -0.029 0.000 0.784 12 G HN 0.624 nan 8.290 nan 0.000 0.542 13 R N -0.487 119.947 120.500 -0.111 0.000 2.307 13 R HA 0.196 4.536 4.340 0.000 0.000 0.199 13 R C 1.341 177.745 176.300 0.173 0.000 1.000 13 R CA 0.330 56.407 56.100 -0.038 0.000 1.023 13 R CB -0.455 29.768 30.300 -0.128 0.000 0.908 13 R HN 0.409 nan 8.270 nan 0.000 0.473 14 F N 1.953 121.974 119.950 0.118 0.000 2.765 14 F HA 0.201 4.728 4.527 0.000 0.000 0.302 14 F C 1.650 177.435 175.800 -0.026 0.000 1.111 14 F CA -0.252 57.867 58.000 0.198 0.000 1.359 14 F CB 0.212 39.445 39.000 0.389 0.000 1.097 14 F HN 0.276 nan 8.300 nan 0.000 0.577 15 G N 2.671 111.560 108.800 0.148 0.000 2.566 15 G HA2 -0.316 3.644 3.960 0.000 0.000 0.308 15 G HA3 -0.316 3.644 3.960 0.000 0.000 0.308 15 G C -1.716 173.171 174.900 -0.023 0.000 1.317 15 G CA -0.144 44.974 45.100 0.029 0.000 0.930 15 G HN 0.218 nan 8.290 nan 0.000 0.547 16 P HA 0.131 nan 4.420 nan 0.000 0.258 16 P C 0.382 177.585 177.300 -0.162 0.000 1.403 16 P CA 0.425 63.478 63.100 -0.079 0.000 0.826 16 P CB 0.003 31.669 31.700 -0.057 0.000 1.414 17 R N -1.169 119.130 120.500 -0.334 0.000 2.720 17 R HA 0.464 4.804 4.340 0.000 0.000 0.272 17 R C 0.349 176.251 176.300 -0.663 0.000 0.991 17 R CA -0.653 55.075 56.100 -0.620 0.000 1.010 17 R CB 0.820 30.471 30.300 -1.081 0.000 1.141 17 R HN 0.021 nan 8.270 nan 0.000 0.494 18 Y N -0.903 119.349 120.300 -0.079 0.000 2.825 18 Y HA -0.335 4.215 4.550 -0.000 0.000 0.474 18 Y C 0.888 176.755 175.900 -0.055 0.000 1.332 18 Y CA 0.539 58.573 58.100 -0.110 0.000 2.426 18 Y CB -1.447 36.882 38.460 -0.219 0.000 0.958 18 Y HN 0.995 nan 8.280 nan 0.000 0.507 19 G N -0.114 108.743 108.800 0.095 0.000 2.603 19 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 19 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 19 G C 0.114 175.059 174.900 0.076 0.000 1.286 19 G CA -0.446 44.692 45.100 0.063 0.000 0.871 19 G HN 0.337 nan 8.290 nan 0.000 0.568 20 L N 0.261 121.515 121.223 0.051 0.000 1.899 20 L HA -0.052 4.288 4.340 0.000 0.000 0.220 20 L C 3.095 179.997 176.870 0.053 0.000 1.091 20 L CA 2.176 57.046 54.840 0.050 0.000 0.781 20 L CB -0.706 41.372 42.059 0.032 0.000 0.886 20 L HN 0.786 nan 8.230 nan 0.000 0.430 21 K N 0.055 120.477 120.400 0.036 0.000 2.097 21 K HA -0.273 4.047 4.320 0.000 0.000 0.214 21 K C 1.989 178.609 176.600 0.033 0.000 1.052 21 K CA 1.936 58.239 56.287 0.028 0.000 0.932 21 K CB -0.481 32.029 32.500 0.017 0.000 0.716 21 K HN 0.270 nan 8.250 nan 0.000 0.455 22 I N 0.988 121.580 120.570 0.038 0.000 2.091 22 I HA -0.363 3.807 4.170 0.000 0.000 0.239 22 I C 2.582 178.745 176.117 0.076 0.000 1.061 22 I CA 1.813 63.130 61.300 0.029 0.000 1.317 22 I CB -0.273 37.736 38.000 0.015 0.000 1.031 22 I HN 0.309 nan 8.210 nan 0.000 0.401 23 R N -0.113 120.477 120.500 0.149 0.000 2.246 23 R HA 0.045 4.385 4.340 0.000 0.000 0.199 23 R C 1.869 178.253 176.300 0.141 0.000 0.984 23 R CA 0.486 56.736 56.100 0.250 0.000 1.015 23 R CB -0.488 30.051 30.300 0.398 0.000 0.930 23 R HN 0.140 nan 8.270 nan 0.000 0.475 24 V N 1.838 121.804 119.914 0.088 0.000 2.427 24 V HA -0.115 4.005 4.120 0.000 0.000 0.248 24 V C 2.273 178.386 176.094 0.032 0.000 1.051 24 V CA 1.691 64.022 62.300 0.052 0.000 1.048 24 V CB -0.407 31.439 31.823 0.038 0.000 0.666 24 V HN 0.352 nan 8.190 nan 0.000 0.456 25 R N -0.813 119.702 120.500 0.025 0.000 2.193 25 R HA -0.016 4.324 4.340 0.000 0.000 0.213 25 R C 2.071 178.354 176.300 -0.028 0.000 1.055 25 R CA 0.763 56.858 56.100 -0.008 0.000 0.995 25 R CB -0.199 30.089 30.300 -0.020 0.000 0.893 25 R HN 0.389 nan 8.270 nan 0.000 0.459 26 V N 0.611 120.533 119.914 0.013 0.000 2.548 26 V HA -0.113 4.007 4.120 0.000 0.000 0.249 26 V C 2.187 178.265 176.094 -0.026 0.000 1.055 26 V CA 1.853 64.154 62.300 0.002 0.000 1.065 26 V CB -0.156 31.750 31.823 0.139 0.000 0.681 26 V HN 0.338 nan 8.190 nan 0.000 0.462 27 A N -0.498 122.319 122.820 -0.004 0.000 2.072 27 A HA -0.083 4.237 4.320 0.000 0.000 0.216 27 A C 1.791 179.378 177.584 0.005 0.000 1.156 27 A CA 1.317 53.349 52.037 -0.008 0.000 0.701 27 A CB -0.286 18.714 19.000 0.000 0.000 0.816 27 A HN 0.509 nan 8.150 nan 0.000 0.458 28 D N -0.973 119.427 120.400 0.001 0.000 2.240 28 D HA 0.019 4.659 4.640 0.000 0.000 0.206 28 D C 1.742 178.045 176.300 0.006 0.000 0.963 28 D CA 0.774 54.778 54.000 0.007 0.000 0.863 28 D CB 0.216 41.017 40.800 0.003 0.000 0.973 28 D HN 0.180 nan 8.370 nan 0.000 0.501 29 V N 0.557 120.447 119.914 -0.040 0.000 2.788 29 V HA -0.031 4.089 4.120 0.000 0.000 0.251 29 V C 1.547 177.637 176.094 -0.007 0.000 1.068 29 V CA 1.186 63.434 62.300 -0.087 0.000 1.090 29 V CB -0.162 31.479 31.823 -0.303 0.000 0.710 29 V HN 0.166 nan 8.190 nan 0.000 0.467 30 E N -0.566 119.646 120.200 0.020 0.000 2.474 30 E HA 0.162 4.512 4.350 0.000 0.000 0.195 30 E C 1.867 178.568 176.600 0.168 0.000 1.039 30 E CA 0.095 56.579 56.400 0.140 0.000 0.881 30 E CB 0.516 30.258 29.700 0.070 0.000 0.970 30 E HN 0.589 nan 8.360 nan 0.000 0.486 31 I N 0.584 121.222 120.570 0.113 0.000 2.585 31 I HA -0.106 4.064 4.170 0.000 0.000 0.254 31 I C 1.956 178.150 176.117 0.128 0.000 1.129 31 I CA 0.784 62.139 61.300 0.091 0.000 1.455 31 I CB 0.274 38.305 38.000 0.052 0.000 1.111 31 I HN -0.104 nan 8.210 nan 0.000 0.433 32 K N -0.358 120.141 120.400 0.165 0.000 2.228 32 K HA -0.199 4.121 4.320 0.000 0.000 0.202 32 K C 1.941 178.770 176.600 0.382 0.000 1.051 32 K CA 0.877 57.292 56.287 0.212 0.000 0.960 32 K CB -0.117 32.487 32.500 0.173 0.000 0.743 32 K HN 0.367 nan 8.250 nan 0.000 0.458 33 H N 1.061 120.295 119.070 0.274 0.000 2.462 33 H HA 0.032 4.588 4.556 0.000 0.000 0.292 33 H C 0.695 176.259 175.328 0.393 0.000 1.049 33 H CA 1.430 57.722 56.048 0.406 0.000 1.334 33 H CB 0.376 30.320 29.762 0.302 0.000 1.404 33 H HN -0.048 nan 8.280 nan 0.000 0.544 34 K N 0.171 120.695 120.400 0.207 0.000 2.399 34 K HA 0.143 4.463 4.320 0.000 0.000 0.204 34 K C 0.003 176.578 176.600 -0.042 0.000 1.023 34 K CA -0.129 56.184 56.287 0.044 0.000 1.127 34 K CB 0.885 33.410 32.500 0.042 0.000 0.856 34 K HN 0.134 nan 8.250 nan 0.000 0.514 35 K N 1.410 121.769 120.400 -0.067 0.000 2.107 35 K HA 0.183 4.503 4.320 0.000 0.000 0.251 35 K C -0.271 176.002 176.600 -0.545 0.000 1.012 35 K CA -0.333 55.842 56.287 -0.187 0.000 0.920 35 K CB 0.768 33.245 32.500 -0.038 0.000 1.033 35 K HN -0.110 nan 8.250 nan 0.000 0.478 36 K N 2.723 122.929 120.400 -0.324 0.000 2.383 36 K HA 0.066 4.386 4.320 0.000 0.000 0.286 36 K C -0.514 175.916 176.600 -0.283 0.000 1.051 36 K CA -0.095 56.019 56.287 -0.290 0.000 0.974 36 K CB 0.248 32.669 32.500 -0.131 0.000 0.968 36 K HN 0.413 nan 8.250 nan 0.000 0.475 37 H N 2.534 121.632 119.070 0.046 0.000 2.467 37 H HA 0.179 4.735 4.556 0.000 0.000 0.326 37 H C -0.366 174.982 175.328 0.032 0.000 1.094 37 H CA -0.697 55.368 56.048 0.028 0.000 1.253 37 H CB 1.074 30.858 29.762 0.036 0.000 1.439 37 H HN 0.292 nan 8.280 nan 0.000 0.479 38 K N 1.981 122.457 120.400 0.127 0.000 2.310 38 K HA 0.161 4.481 4.320 0.000 0.000 0.290 38 K C 0.183 176.848 176.600 0.108 0.000 1.077 38 K CA -0.251 56.084 56.287 0.081 0.000 0.922 38 K CB 0.593 33.113 32.500 0.033 0.000 1.057 38 K HN 0.440 nan 8.250 nan 0.000 0.479 39 C N 4.732 124.123 119.300 0.152 0.000 2.689 39 C HA 0.109 4.569 4.460 0.000 0.000 0.409 39 C C -0.842 174.247 174.990 0.166 0.000 1.293 39 C CA -1.649 57.486 59.018 0.195 0.000 2.136 39 C CB 0.214 28.115 27.740 0.268 0.000 2.719 39 C HN 0.726 nan 8.230 nan 0.000 0.644 40 P HA -0.093 nan 4.420 nan 0.000 0.215 40 P C 1.635 178.943 177.300 0.014 0.000 1.157 40 P CA 1.207 64.393 63.100 0.144 0.000 0.863 40 P CB 0.011 31.882 31.700 0.285 0.000 0.787 41 V N -0.462 119.371 119.914 -0.135 0.000 2.222 41 V HA -0.205 3.915 4.120 0.000 0.000 0.240 41 V C 1.722 177.781 176.094 -0.058 0.000 1.040 41 V CA 1.440 63.578 62.300 -0.271 0.000 0.988 41 V CB -0.910 30.591 31.823 -0.536 0.000 0.633 41 V HN 0.213 nan 8.190 nan 0.000 0.452 42 C N 0.510 119.834 119.300 0.039 0.000 2.443 42 C HA 0.578 5.038 4.460 0.000 0.000 0.369 42 C C 1.956 177.032 174.990 0.143 0.000 1.241 42 C CA -0.172 58.921 59.018 0.125 0.000 2.413 42 C CB 0.577 28.465 27.740 0.247 0.000 2.451 42 C HN 0.718 nan 8.230 nan 0.000 0.595 43 G N 1.836 110.728 108.800 0.154 0.000 2.985 43 G HA2 0.136 4.096 3.960 0.000 0.000 0.209 43 G HA3 0.136 4.096 3.960 0.000 0.000 0.209 43 G C 0.283 175.241 174.900 0.096 0.000 1.165 43 G CA -0.036 45.127 45.100 0.105 0.000 0.776 43 G HN 0.596 nan 8.290 nan 0.000 0.541 44 F N 1.292 121.204 119.950 -0.065 0.000 2.495 44 F HA 0.243 4.770 4.527 -0.000 0.000 0.365 44 F C 1.215 176.986 175.800 -0.048 0.000 1.090 44 F CA -0.180 57.740 58.000 -0.132 0.000 1.235 44 F CB 1.069 39.831 39.000 -0.398 0.000 1.119 44 F HN -0.074 nan 8.300 nan 0.000 0.562 45 K N 4.754 125.110 120.400 -0.074 0.000 3.006 45 K HA 0.085 4.405 4.320 0.000 0.000 0.265 45 K C 0.040 176.667 176.600 0.046 0.000 1.279 45 K CA 0.207 56.484 56.287 -0.016 0.000 1.229 45 K CB -0.114 32.327 32.500 -0.099 0.000 1.555 45 K HN 0.524 nan 8.250 nan 0.000 0.300 46 K N 1.162 121.647 120.400 0.142 0.000 2.758 46 K HA 0.229 4.549 4.320 0.000 0.000 0.208 46 K C -0.462 176.244 176.600 0.177 0.000 1.091 46 K CA -0.197 56.182 56.287 0.153 0.000 1.059 46 K CB 0.590 33.217 32.500 0.211 0.000 0.801 46 K HN 0.174 nan 8.250 nan 0.000 0.470 47 L N 1.881 123.229 121.223 0.209 0.000 2.290 47 L HA 0.278 4.618 4.340 0.000 0.000 0.284 47 L C 0.033 177.131 176.870 0.380 0.000 1.078 47 L CA 0.053 55.073 54.840 0.301 0.000 0.815 47 L CB 0.690 42.958 42.059 0.348 0.000 1.162 47 L HN 0.059 nan 8.230 nan 0.000 0.435 48 K N 3.380 123.969 120.400 0.314 0.000 2.400 48 K HA 0.468 4.788 4.320 0.000 0.000 0.246 48 K C -0.680 175.985 176.600 0.109 0.000 0.995 48 K CA -1.067 55.358 56.287 0.230 0.000 0.840 48 K CB 2.590 35.130 32.500 0.067 0.000 1.293 48 K HN 0.435 nan 8.250 nan 0.000 0.445 49 R N 0.594 120.952 120.500 -0.237 0.000 2.438 49 R HA 0.210 4.550 4.340 0.000 0.000 0.287 49 R C 0.018 176.065 176.300 -0.423 0.000 1.077 49 R CA 0.362 55.990 56.100 -0.786 0.000 1.034 49 R CB 1.035 30.678 30.300 -1.094 0.000 0.993 49 R HN 0.847 nan 8.270 nan 0.000 0.459 50 A N 2.694 125.264 122.820 -0.417 0.000 2.324 50 A HA 0.349 4.669 4.320 0.000 0.000 0.220 50 A C 0.491 177.946 177.584 -0.215 0.000 1.209 50 A CA 0.661 52.563 52.037 -0.225 0.000 0.918 50 A CB 0.696 19.608 19.000 -0.146 0.000 0.959 50 A HN 0.841 nan 8.150 nan 0.000 0.507 51 G N -1.721 106.894 108.800 -0.309 0.000 2.325 51 G HA2 0.371 4.331 3.960 0.000 0.000 0.295 51 G HA3 0.371 4.331 3.960 0.000 0.000 0.295 51 G C -0.942 173.799 174.900 -0.265 0.000 1.274 51 G CA -0.011 44.958 45.100 -0.218 0.000 0.857 51 G HN 0.039 nan 8.290 nan 0.000 0.499 52 T N 1.402 115.853 114.554 -0.172 0.000 2.771 52 T HA 0.418 4.768 4.350 0.000 0.000 0.277 52 T C 1.539 176.164 174.700 -0.126 0.000 0.919 52 T CA 1.979 63.977 62.100 -0.169 0.000 1.163 52 T CB -0.034 68.760 68.868 -0.123 0.000 0.876 52 T HN 2.264 nan 8.240 nan 0.000 0.545 53 G N 3.738 112.488 108.800 -0.084 0.000 2.225 53 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 53 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 53 G C 0.185 175.200 174.900 0.191 0.000 0.988 53 G CA -0.389 44.794 45.100 0.138 0.000 0.625 53 G HN 0.686 nan 8.290 nan 0.000 0.527 54 I N 0.113 120.601 120.570 -0.136 0.000 2.365 54 I HA 0.614 4.784 4.170 0.000 0.000 0.291 54 I C -0.051 175.788 176.117 -0.464 0.000 1.004 54 I CA -0.744 60.477 61.300 -0.132 0.000 1.311 54 I CB 0.689 38.605 38.000 -0.141 0.000 1.401 54 I HN 0.113 nan 8.210 nan 0.000 0.491 55 W N 6.635 127.893 121.300 -0.070 0.000 3.033 55 W HA 0.718 5.378 4.660 -0.000 0.000 0.336 55 W C -0.462 176.016 176.519 -0.068 0.000 1.173 55 W CA -0.573 56.739 57.345 -0.055 0.000 1.185 55 W CB 1.371 30.794 29.460 -0.062 0.000 1.425 55 W HN 0.215 nan 8.180 nan 0.000 0.536 56 M N 2.230 121.930 119.600 0.166 0.000 2.470 56 M HA 0.537 5.017 4.480 0.000 0.000 0.285 56 M C -1.760 174.635 176.300 0.159 0.000 1.213 56 M CA -0.534 54.829 55.300 0.104 0.000 0.901 56 M CB 1.919 34.547 32.600 0.046 0.000 1.718 56 M HN 0.628 nan 8.290 nan 0.000 0.469 57 C N 3.211 122.618 119.300 0.177 0.000 2.225 57 C HA 0.531 4.991 4.460 0.000 0.000 0.323 57 C C 1.672 176.769 174.990 0.179 0.000 1.164 57 C CA 0.089 59.235 59.018 0.213 0.000 1.565 57 C CB -0.524 27.383 27.740 0.278 0.000 2.124 57 C HN 1.100 nan 8.230 nan 0.000 0.461 58 G N 2.738 111.627 108.800 0.147 0.000 2.532 58 G HA2 -0.283 3.677 3.960 0.000 0.000 0.222 58 G HA3 -0.283 3.677 3.960 0.000 0.000 0.222 58 G C 1.268 176.238 174.900 0.116 0.000 1.102 58 G CA 1.678 46.844 45.100 0.109 0.000 0.742 58 G HN 0.931 nan 8.290 nan 0.000 0.577 59 H N -0.085 119.019 119.070 0.056 0.000 2.325 59 H HA -0.099 4.457 4.556 -0.000 0.000 0.296 59 H C 2.566 177.887 175.328 -0.011 0.000 1.053 59 H CA 2.031 58.078 56.048 -0.002 0.000 1.204 59 H CB -0.864 28.895 29.762 -0.005 0.000 1.383 59 H HN 0.197 nan 8.280 nan 0.000 0.532 60 C N 0.241 119.504 119.300 -0.061 0.000 2.563 60 C HA 0.323 4.783 4.460 0.000 0.000 0.268 60 C C 1.763 176.763 174.990 0.016 0.000 1.365 60 C CA 1.038 59.993 59.018 -0.103 0.000 1.754 60 C CB -1.231 26.503 27.740 -0.010 0.000 1.932 60 C HN 0.983 nan 8.230 nan 0.000 0.536 61 G N 0.014 108.865 108.800 0.086 0.000 2.137 61 G HA2 -0.289 3.671 3.960 0.000 0.000 0.237 61 G HA3 -0.289 3.671 3.960 0.000 0.000 0.237 61 G C -0.106 174.887 174.900 0.155 0.000 1.002 61 G CA 0.295 45.450 45.100 0.091 0.000 0.702 61 G HN 0.762 nan 8.290 nan 0.000 0.515 62 Y N 1.476 121.807 120.300 0.051 0.000 2.587 62 Y HA 0.469 5.019 4.550 0.000 0.000 0.344 62 Y C 0.727 176.672 175.900 0.076 0.000 1.061 62 Y CA -0.738 57.396 58.100 0.057 0.000 1.370 62 Y CB 0.429 38.929 38.460 0.067 0.000 1.163 62 Y HN 0.186 nan 8.280 nan 0.000 0.527 63 K N 8.526 128.811 120.400 -0.192 0.000 2.263 63 K HA 0.391 4.711 4.320 0.000 0.000 0.282 63 K C -0.789 175.555 176.600 -0.428 0.000 1.089 63 K CA -0.349 55.813 56.287 -0.209 0.000 0.907 63 K CB -0.022 32.427 32.500 -0.084 0.000 1.148 63 K HN 0.762 nan 8.250 nan 0.000 0.470 64 I N 0.947 121.291 120.570 -0.376 0.000 2.924 64 I HA 0.585 4.755 4.170 0.000 0.000 0.316 64 I C -0.184 175.902 176.117 -0.052 0.000 1.014 64 I CA -1.351 59.750 61.300 -0.332 0.000 1.106 64 I CB 1.774 39.605 38.000 -0.282 0.000 1.311 64 I HN 0.427 nan 8.210 nan 0.000 0.502 65 A N 1.459 124.257 122.820 -0.037 0.000 2.318 65 A HA 0.862 5.182 4.320 0.000 0.000 0.317 65 A C -0.061 177.529 177.584 0.009 0.000 1.159 65 A CA 0.021 52.079 52.037 0.035 0.000 0.799 65 A CB 0.967 19.971 19.000 0.006 0.000 1.194 65 A HN 1.043 nan 8.150 nan 0.000 0.479 66 G N 1.021 109.848 108.800 0.045 0.000 3.255 66 G HA2 0.597 4.557 3.960 0.000 0.000 0.161 66 G HA3 0.597 4.557 3.960 0.000 0.000 0.161 66 G C 0.282 175.162 174.900 -0.033 0.000 1.173 66 G CA 0.266 45.310 45.100 -0.093 0.000 1.106 66 G HN 1.289 nan 8.290 nan 0.000 0.650 67 G N -1.252 107.475 108.800 -0.123 0.000 2.504 67 G HA2 0.410 4.370 3.960 0.000 0.000 0.288 67 G HA3 0.410 4.370 3.960 0.000 0.000 0.288 67 G C 0.933 175.949 174.900 0.194 0.000 1.182 67 G CA 0.399 45.495 45.100 -0.007 0.000 0.894 67 G HN 0.659 nan 8.290 nan 0.000 0.521 68 C N -0.748 118.559 119.300 0.012 0.000 2.413 68 C HA -0.073 4.387 4.460 0.000 0.000 0.277 68 C C 1.895 176.754 174.990 -0.218 0.000 1.228 68 C CA 0.882 59.732 59.018 -0.279 0.000 1.731 68 C CB -0.959 26.335 27.740 -0.743 0.000 2.042 68 C HN 0.689 nan 8.230 nan 0.000 0.468 69 Y N -0.624 119.875 120.300 0.332 0.000 2.500 69 Y HA 0.353 4.903 4.550 -0.000 0.000 0.246 69 Y C 0.586 176.891 175.900 0.675 0.000 1.146 69 Y CA -0.158 58.187 58.100 0.409 0.000 1.230 69 Y CB -0.165 38.259 38.460 -0.059 0.000 1.214 69 Y HN 0.405 nan 8.280 nan 0.000 0.526 70 Q N 1.403 121.397 119.800 0.324 0.000 2.331 70 Q HA 0.250 4.590 4.340 0.000 0.000 0.272 70 Q C -2.279 173.135 176.000 -0.976 0.000 1.062 70 Q CA -2.309 53.292 55.803 -0.338 0.000 0.806 70 Q CB 2.688 31.351 28.738 -0.125 0.000 1.312 70 Q HN -0.152 nan 8.270 nan 0.000 0.431 71 P HA -0.185 nan 4.420 nan 0.000 0.218 71 P C -0.516 176.390 177.300 -0.657 0.000 1.149 71 P CA 1.278 63.491 63.100 -1.479 0.000 0.817 71 P CB 0.587 31.596 31.700 -1.150 0.000 0.785 72 E N -0.153 119.774 120.200 -0.455 0.000 2.210 72 E HA 0.335 4.685 4.350 0.000 0.000 0.266 72 E C -0.089 176.410 176.600 -0.167 0.000 0.883 72 E CA -0.551 55.705 56.400 -0.240 0.000 0.761 72 E CB 1.807 31.406 29.700 -0.169 0.000 1.156 72 E HN 0.051 nan 8.360 nan 0.000 0.412 73 T N -1.739 112.751 114.554 -0.108 0.000 2.952 73 T HA 0.250 4.600 4.350 0.000 0.000 0.286 73 T C 1.329 176.006 174.700 -0.039 0.000 1.024 73 T CA -0.799 61.266 62.100 -0.058 0.000 1.029 73 T CB 1.333 70.180 68.868 -0.034 0.000 1.094 73 T HN 0.122 nan 8.240 nan 0.000 0.515 74 V N 1.528 121.430 119.914 -0.021 0.000 2.250 74 V HA -0.224 3.896 4.120 0.000 0.000 0.250 74 V C 3.123 179.208 176.094 -0.015 0.000 1.060 74 V CA 2.712 65.003 62.300 -0.015 0.000 1.030 74 V CB -1.579 30.241 31.823 -0.005 0.000 0.643 74 V HN 1.090 nan 8.190 nan 0.000 0.445 75 A N 0.221 123.033 122.820 -0.012 0.000 1.969 75 A HA -0.038 4.282 4.320 0.000 0.000 0.218 75 A C 2.292 179.866 177.584 -0.015 0.000 1.169 75 A CA 1.652 53.683 52.037 -0.010 0.000 0.635 75 A CB -1.020 17.976 19.000 -0.006 0.000 0.810 75 A HN 0.594 nan 8.150 nan 0.000 0.445 76 G N -0.785 108.000 108.800 -0.024 0.000 2.679 76 G HA2 -0.069 3.891 3.960 0.000 0.000 0.212 76 G HA3 -0.069 3.891 3.960 0.000 0.000 0.212 76 G C 1.464 176.347 174.900 -0.027 0.000 1.137 76 G CA 0.813 45.895 45.100 -0.029 0.000 0.787 76 G HN 0.600 nan 8.290 nan 0.000 0.534 77 K N 0.052 120.437 120.400 -0.025 0.000 2.276 77 K HA 0.275 4.595 4.320 0.000 0.000 0.198 77 K C 2.650 179.242 176.600 -0.013 0.000 1.052 77 K CA 0.558 56.833 56.287 -0.020 0.000 0.984 77 K CB 0.185 32.672 32.500 -0.022 0.000 0.836 77 K HN 0.163 nan 8.250 nan 0.000 0.490 78 A N 1.258 124.071 122.820 -0.011 0.000 2.172 78 A HA -0.049 4.271 4.320 0.000 0.000 0.216 78 A C 2.084 179.665 177.584 -0.005 0.000 1.154 78 A CA 0.877 52.910 52.037 -0.007 0.000 0.701 78 A CB -0.408 18.588 19.000 -0.006 0.000 0.789 78 A HN 0.035 nan 8.150 nan 0.000 0.465 79 V N -0.408 119.502 119.914 -0.007 0.000 2.591 79 V HA -0.205 3.915 4.120 0.000 0.000 0.249 79 V C 2.404 178.496 176.094 -0.002 0.000 1.053 79 V CA 1.779 64.076 62.300 -0.004 0.000 1.068 79 V CB -0.653 31.167 31.823 -0.005 0.000 0.689 79 V HN 0.600 nan 8.190 nan 0.000 0.462 80 M N -0.441 119.157 119.600 -0.004 0.000 2.460 80 M HA -0.105 4.375 4.480 0.000 0.000 0.263 80 M C 1.952 178.251 176.300 -0.001 0.000 1.071 80 M CA 1.558 56.857 55.300 -0.002 0.000 1.096 80 M CB -0.324 32.274 32.600 -0.003 0.000 1.408 80 M HN 0.319 nan 8.290 nan 0.000 0.463 81 K N 0.677 121.076 120.400 -0.002 0.000 2.102 81 K HA 0.248 4.568 4.320 0.000 0.000 0.206 81 K C 1.205 177.804 176.600 -0.001 0.000 1.031 81 K CA 0.529 56.815 56.287 -0.002 0.000 0.962 81 K CB -0.190 32.308 32.500 -0.002 0.000 0.811 81 K HN 0.178 nan 8.250 nan 0.000 0.453 82 A N 0.000 122.819 122.820 -0.001 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 82 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486