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 2vxa_1_E DATA FIRST_RESID 3 DATA SEQUENCE DHVYKIVELT GSSPNGIEEA VNNAIARAGE TLRHLRWFEV VDTRGHIEGG DATA SEQUENCE RVNHWQVTVK VGFTLEG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.192 176.300 -0.181 0.000 2.045 3 D CA 0.000 53.916 54.000 -0.139 0.000 0.868 3 D CB 0.000 40.687 40.800 -0.189 0.000 0.688 4 H N -0.503 118.503 119.070 -0.106 0.000 2.707 4 H HA 0.604 5.160 4.556 0.000 0.000 0.359 4 H C -0.131 175.009 175.328 -0.314 0.000 1.113 4 H CA -0.186 55.706 56.048 -0.259 0.000 1.422 4 H CB 1.478 31.006 29.762 -0.389 0.000 1.443 4 H HN 0.415 nan 8.280 nan 0.000 0.591 5 V N 3.471 123.220 119.914 -0.275 0.000 2.555 5 V HA 0.283 4.403 4.120 0.000 0.000 0.302 5 V C -0.861 175.009 176.094 -0.374 0.000 1.038 5 V CA -0.809 61.363 62.300 -0.213 0.000 0.887 5 V CB 0.766 32.533 31.823 -0.093 0.000 0.991 5 V HN 0.635 nan 8.190 nan 0.000 0.434 6 Y N 2.296 122.607 120.300 0.020 0.000 2.487 6 Y HA 0.650 5.200 4.550 0.000 0.000 0.337 6 Y C 0.130 175.899 175.900 -0.219 0.000 1.076 6 Y CA -0.928 57.135 58.100 -0.062 0.000 1.115 6 Y CB 1.654 40.200 38.460 0.142 0.000 1.235 6 Y HN 0.473 nan 8.280 nan 0.000 0.468 7 K N 2.311 122.453 120.400 -0.429 0.000 2.207 7 K HA 0.701 5.021 4.320 0.000 0.000 0.255 7 K C -1.570 174.719 176.600 -0.518 0.000 0.941 7 K CA -0.473 55.501 56.287 -0.522 0.000 0.825 7 K CB 1.002 33.047 32.500 -0.759 0.000 1.119 7 K HN 0.708 nan 8.250 nan 0.000 0.430 8 I N 5.002 125.453 120.570 -0.199 0.000 2.389 8 I HA 0.254 4.424 4.170 0.000 0.000 0.288 8 I C -0.456 175.668 176.117 0.011 0.000 0.999 8 I CA -1.156 60.075 61.300 -0.116 0.000 1.129 8 I CB 1.705 39.665 38.000 -0.065 0.000 1.288 8 I HN 0.343 nan 8.210 nan 0.000 0.444 9 V N 2.001 121.974 119.914 0.099 0.000 2.769 9 V HA 0.582 4.703 4.120 0.000 0.000 0.312 9 V C -0.444 175.682 176.094 0.052 0.000 1.058 9 V CA -0.707 61.656 62.300 0.105 0.000 0.952 9 V CB 1.925 33.847 31.823 0.166 0.000 1.019 9 V HN 0.811 nan 8.190 nan 0.000 0.445 10 E N 2.558 122.782 120.200 0.040 0.000 2.133 10 E HA 0.711 5.061 4.350 0.000 0.000 0.274 10 E C -1.486 175.124 176.600 0.018 0.000 0.930 10 E CA -0.592 55.825 56.400 0.028 0.000 0.770 10 E CB 1.419 31.137 29.700 0.030 0.000 1.104 10 E HN 0.774 nan 8.360 nan 0.000 0.403 11 L N 2.634 123.863 121.223 0.009 0.000 2.371 11 L HA 0.518 4.858 4.340 0.000 0.000 0.262 11 L C -0.292 176.576 176.870 -0.003 0.000 1.006 11 L CA -0.942 53.895 54.840 -0.006 0.000 0.818 11 L CB 2.361 44.404 42.059 -0.025 0.000 1.354 11 L HN 0.410 nan 8.230 nan 0.000 0.415 12 T N 0.431 114.981 114.554 -0.007 0.000 2.815 12 T HA 0.682 5.032 4.350 0.000 0.000 0.289 12 T C -0.161 174.533 174.700 -0.009 0.000 1.000 12 T CA -0.415 61.685 62.100 0.001 0.000 0.958 12 T CB 1.007 69.882 68.868 0.012 0.000 0.944 12 T HN 0.748 nan 8.240 nan 0.000 0.442 13 G N 2.425 111.221 108.800 -0.007 0.000 2.400 13 G HA2 0.547 4.507 3.960 0.000 0.000 0.301 13 G HA3 0.547 4.507 3.960 0.000 0.000 0.301 13 G C -0.718 174.198 174.900 0.026 0.000 1.154 13 G CA -0.519 44.575 45.100 -0.009 0.000 0.852 13 G HN 0.771 nan 8.290 nan 0.000 0.511 14 S N -0.632 115.085 115.700 0.028 0.000 2.513 14 S HA 0.786 5.256 4.470 0.000 0.000 0.299 14 S C -0.528 174.137 174.600 0.108 0.000 1.087 14 S CA -0.492 57.750 58.200 0.070 0.000 1.012 14 S CB 1.700 64.903 63.200 0.005 0.000 1.044 14 S HN 1.074 nan 8.310 nan 0.000 0.485 15 S N 3.156 118.975 115.700 0.199 0.000 2.548 15 S HA 0.524 4.994 4.470 0.000 0.000 0.278 15 S C -2.625 172.157 174.600 0.304 0.000 1.150 15 S CA -1.035 57.282 58.200 0.193 0.000 0.907 15 S CB 1.765 65.031 63.200 0.109 0.000 1.108 15 S HN 0.487 nan 8.310 nan 0.000 0.459 16 P HA 0.122 nan 4.420 nan 0.000 0.237 16 P C 0.461 177.923 177.300 0.270 0.000 1.178 16 P CA 0.548 63.774 63.100 0.210 0.000 0.766 16 P CB 0.044 31.793 31.700 0.081 0.000 0.876 17 N N -0.544 118.263 118.700 0.177 0.000 2.454 17 N HA 0.156 4.896 4.740 0.000 0.000 0.177 17 N C 1.229 176.620 175.510 -0.197 0.000 1.049 17 N CA 1.177 54.250 53.050 0.038 0.000 0.887 17 N CB 0.891 39.373 38.487 -0.009 0.000 1.095 17 N HN 0.192 nan 8.380 nan 0.000 0.446 18 G N -0.165 108.391 108.800 -0.407 0.000 2.356 18 G HA2 0.094 4.054 3.960 0.000 0.000 0.288 18 G HA3 0.094 4.054 3.960 0.000 0.000 0.288 18 G C 0.315 174.887 174.900 -0.547 0.000 1.302 18 G CA -0.594 43.909 45.100 -0.995 0.000 0.887 18 G HN -0.026 nan 8.290 nan 0.000 0.521 19 I N 0.339 120.584 120.570 -0.541 0.000 2.163 19 I HA -0.033 4.137 4.170 0.000 0.000 0.240 19 I C 2.691 178.734 176.117 -0.124 0.000 1.081 19 I CA 1.726 62.892 61.300 -0.224 0.000 1.353 19 I CB -0.252 37.642 38.000 -0.178 0.000 1.054 19 I HN 0.648 nan 8.210 nan 0.000 0.407 20 E N 0.875 120.996 120.200 -0.132 0.000 2.085 20 E HA -0.254 4.097 4.350 0.000 0.000 0.194 20 E C 2.031 178.577 176.600 -0.090 0.000 0.994 20 E CA 1.395 57.742 56.400 -0.087 0.000 0.801 20 E CB -0.156 29.501 29.700 -0.072 0.000 0.743 20 E HN 0.428 nan 8.360 nan 0.000 0.453 21 E N 0.428 120.571 120.200 -0.095 0.000 2.072 21 E HA -0.114 4.236 4.350 0.000 0.000 0.191 21 E C 1.949 178.520 176.600 -0.048 0.000 0.985 21 E CA 1.192 57.553 56.400 -0.066 0.000 0.801 21 E CB -0.418 29.248 29.700 -0.056 0.000 0.750 21 E HN 0.310 nan 8.360 nan 0.000 0.452 22 A N 0.860 123.662 122.820 -0.030 0.000 1.883 22 A HA -0.183 4.137 4.320 0.000 0.000 0.217 22 A C 2.489 180.045 177.584 -0.047 0.000 1.186 22 A CA 1.922 53.962 52.037 0.004 0.000 0.624 22 A CB -1.034 18.008 19.000 0.070 0.000 0.822 22 A HN 0.255 nan 8.150 nan 0.000 0.444 23 V N 0.004 119.864 119.914 -0.091 0.000 2.453 23 V HA -0.247 3.873 4.120 0.000 0.000 0.247 23 V C 1.755 177.716 176.094 -0.222 0.000 1.048 23 V CA 2.629 64.818 62.300 -0.185 0.000 1.049 23 V CB -1.153 30.503 31.823 -0.278 0.000 0.672 23 V HN 0.635 nan 8.190 nan 0.000 0.457 24 N N 1.112 119.709 118.700 -0.171 0.000 2.104 24 N HA -0.211 4.529 4.740 0.000 0.000 0.190 24 N C 1.688 177.133 175.510 -0.107 0.000 1.024 24 N CA 2.104 55.070 53.050 -0.140 0.000 0.853 24 N CB -0.394 38.037 38.487 -0.094 0.000 1.008 24 N HN 0.710 nan 8.380 nan 0.000 0.424 25 N N 0.375 119.027 118.700 -0.080 0.000 2.104 25 N HA -0.151 4.589 4.740 0.000 0.000 0.190 25 N C 1.803 177.268 175.510 -0.074 0.000 1.024 25 N CA 0.947 53.960 53.050 -0.061 0.000 0.853 25 N CB -0.117 38.350 38.487 -0.034 0.000 1.008 25 N HN 0.244 nan 8.380 nan 0.000 0.424 26 A N 1.090 123.856 122.820 -0.090 0.000 1.902 26 A HA -0.082 4.238 4.320 0.000 0.000 0.217 26 A C 2.126 179.641 177.584 -0.116 0.000 1.181 26 A CA 1.070 53.050 52.037 -0.095 0.000 0.623 26 A CB -0.519 18.421 19.000 -0.100 0.000 0.818 26 A HN 0.188 nan 8.150 nan 0.000 0.443 27 I N -0.507 119.972 120.570 -0.152 0.000 2.353 27 I HA -0.179 3.991 4.170 0.000 0.000 0.248 27 I C 2.902 178.954 176.117 -0.108 0.000 1.119 27 I CA 0.767 61.978 61.300 -0.148 0.000 1.417 27 I CB -0.202 37.676 38.000 -0.203 0.000 1.078 27 I HN 0.346 nan 8.210 nan 0.000 0.421 28 A N 0.730 123.493 122.820 -0.094 0.000 1.851 28 A HA -0.230 4.090 4.320 0.000 0.000 0.216 28 A C 2.404 179.942 177.584 -0.076 0.000 1.195 28 A CA 1.512 53.504 52.037 -0.074 0.000 0.622 28 A CB -0.582 18.381 19.000 -0.061 0.000 0.831 28 A HN 0.228 nan 8.150 nan 0.000 0.444 29 R N -0.644 119.811 120.500 -0.075 0.000 2.159 29 R HA -0.104 4.236 4.340 0.000 0.000 0.237 29 R C 2.314 178.558 176.300 -0.093 0.000 1.131 29 R CA 1.233 57.288 56.100 -0.074 0.000 0.982 29 R CB -0.573 29.689 30.300 -0.064 0.000 0.868 29 R HN 0.563 nan 8.270 nan 0.000 0.453 30 A N -0.082 122.672 122.820 -0.109 0.000 1.897 30 A HA -0.007 4.313 4.320 0.000 0.000 0.215 30 A C 2.324 179.807 177.584 -0.169 0.000 1.181 30 A CA 1.438 53.386 52.037 -0.148 0.000 0.620 30 A CB -0.761 18.149 19.000 -0.150 0.000 0.821 30 A HN 0.410 nan 8.150 nan 0.000 0.443 31 G N -0.248 108.473 108.800 -0.131 0.000 2.450 31 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 31 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 31 G C 1.370 176.202 174.900 -0.113 0.000 1.130 31 G CA 1.041 46.069 45.100 -0.119 0.000 0.760 31 G HN 0.663 nan 8.290 nan 0.000 0.557 32 E N -0.721 119.419 120.200 -0.099 0.000 2.077 32 E HA -0.113 4.238 4.350 0.000 0.000 0.193 32 E C 2.520 179.062 176.600 -0.096 0.000 0.989 32 E CA 1.485 57.834 56.400 -0.085 0.000 0.800 32 E CB -0.104 29.554 29.700 -0.070 0.000 0.746 32 E HN 0.432 nan 8.360 nan 0.000 0.452 33 T N -0.444 114.039 114.554 -0.118 0.000 3.034 33 T HA 0.074 4.424 4.350 0.000 0.000 0.248 33 T C 0.458 175.055 174.700 -0.171 0.000 1.040 33 T CA -0.124 61.903 62.100 -0.123 0.000 1.107 33 T CB 0.248 69.051 68.868 -0.108 0.000 0.932 33 T HN -0.181 nan 8.240 nan 0.000 0.474 34 L N 2.335 123.407 121.223 -0.252 0.000 2.335 34 L HA 0.679 5.019 4.340 0.000 0.000 0.268 34 L C 0.263 176.958 176.870 -0.292 0.000 1.016 34 L CA -0.803 53.809 54.840 -0.379 0.000 0.805 34 L CB 1.351 42.936 42.059 -0.789 0.000 1.311 34 L HN 0.372 nan 8.230 nan 0.000 0.456 35 R N -0.725 119.613 120.500 -0.271 0.000 2.725 35 R HA 0.484 4.824 4.340 0.000 0.000 0.277 35 R C -1.070 175.158 176.300 -0.121 0.000 0.987 35 R CA -0.744 55.191 56.100 -0.275 0.000 0.901 35 R CB 1.093 31.180 30.300 -0.355 0.000 1.207 35 R HN 0.724 nan 8.270 nan 0.000 0.463 36 H N 0.585 119.706 119.070 0.086 0.000 2.882 36 H HA -0.103 4.453 4.556 0.000 0.000 0.314 36 H C -0.598 174.865 175.328 0.224 0.000 1.270 36 H CA 0.370 56.513 56.048 0.159 0.000 1.165 36 H CB -1.465 28.412 29.762 0.191 0.000 1.436 36 H HN 0.437 nan 8.280 nan 0.000 0.431 37 L N 0.688 122.033 121.223 0.204 0.000 2.477 37 L HA 0.098 4.438 4.340 0.000 0.000 0.272 37 L C 1.541 178.552 176.870 0.235 0.000 1.157 37 L CA 0.187 55.144 54.840 0.195 0.000 0.889 37 L CB 0.571 42.673 42.059 0.071 0.000 1.158 37 L HN 0.381 nan 8.230 nan 0.000 0.473 38 R N 2.966 123.637 120.500 0.285 0.000 2.144 38 R HA 0.169 4.509 4.340 0.000 0.000 0.195 38 R C -0.197 176.352 176.300 0.415 0.000 1.077 38 R CA 0.554 56.872 56.100 0.362 0.000 1.120 38 R CB 0.423 31.031 30.300 0.513 0.000 1.060 38 R HN 0.775 nan 8.270 nan 0.000 0.520 39 W N 0.438 121.801 121.300 0.105 0.000 3.042 39 W HA 0.618 5.278 4.660 -0.000 0.000 0.342 39 W C -1.368 175.257 176.519 0.177 0.000 1.240 39 W CA -1.492 55.894 57.345 0.068 0.000 1.166 39 W CB 0.507 29.925 29.460 -0.070 0.000 1.469 39 W HN -0.089 nan 8.180 nan 0.000 0.579 40 F N 0.054 120.020 119.950 0.027 0.000 2.629 40 F HA 0.774 5.301 4.527 0.000 0.000 0.316 40 F C -1.263 174.594 175.800 0.096 0.000 1.081 40 F CA -1.502 56.446 58.000 -0.086 0.000 0.954 40 F CB 2.301 41.272 39.000 -0.048 0.000 1.337 40 F HN 0.601 nan 8.300 nan 0.000 0.474 41 E N 1.758 122.067 120.200 0.181 0.000 2.275 41 E HA 0.492 4.842 4.350 0.000 0.000 0.270 41 E C -1.850 174.894 176.600 0.240 0.000 0.882 41 E CA -0.971 55.500 56.400 0.117 0.000 0.758 41 E CB 2.708 32.482 29.700 0.124 0.000 1.195 41 E HN 0.705 nan 8.360 nan 0.000 0.419 42 V N 5.176 125.224 119.914 0.225 0.000 2.439 42 V HA -0.003 4.117 4.120 0.000 0.000 0.271 42 V C 1.213 177.382 176.094 0.124 0.000 1.040 42 V CA 0.244 62.665 62.300 0.201 0.000 1.002 42 V CB 1.035 32.972 31.823 0.191 0.000 1.000 42 V HN 0.685 nan 8.190 nan 0.000 0.477 43 V N 2.922 122.900 119.914 0.106 0.000 3.354 43 V HA 0.281 4.401 4.120 0.000 0.000 0.258 43 V C 0.308 176.445 176.094 0.071 0.000 1.159 43 V CA 1.404 63.752 62.300 0.079 0.000 1.125 43 V CB 0.099 31.963 31.823 0.067 0.000 0.774 43 V HN 0.990 nan 8.190 nan 0.000 0.464 44 D N -1.339 119.108 120.400 0.079 0.000 2.602 44 D HA 0.302 4.942 4.640 0.000 0.000 0.215 44 D C -1.141 175.211 176.300 0.088 0.000 1.148 44 D CA -0.035 54.008 54.000 0.073 0.000 0.764 44 D CB 1.320 42.155 40.800 0.059 0.000 2.364 44 D HN 0.131 nan 8.370 nan 0.000 0.484 45 T N 3.691 118.303 114.554 0.097 0.000 2.809 45 T HA 0.743 5.093 4.350 0.000 0.000 0.284 45 T C -0.125 174.644 174.700 0.115 0.000 0.992 45 T CA -0.676 61.503 62.100 0.133 0.000 0.957 45 T CB 1.220 70.192 68.868 0.172 0.000 0.942 45 T HN 0.302 nan 8.240 nan 0.000 0.439 46 R N 0.933 121.498 120.500 0.108 0.000 2.987 46 R HA 0.914 5.255 4.340 0.000 0.000 0.248 46 R C -0.417 175.893 176.300 0.015 0.000 1.264 46 R CA -1.262 54.869 56.100 0.051 0.000 1.026 46 R CB 2.064 32.388 30.300 0.041 0.000 1.286 46 R HN 0.795 nan 8.270 nan 0.000 0.483 47 G N -0.653 108.120 108.800 -0.046 0.000 2.489 47 G HA2 0.172 4.132 3.960 0.000 0.000 0.291 47 G HA3 0.172 4.132 3.960 0.000 0.000 0.291 47 G C -2.155 172.714 174.900 -0.052 0.000 1.487 47 G CA -0.557 44.480 45.100 -0.106 0.000 0.795 47 G HN 0.479 nan 8.290 nan 0.000 0.513 48 H N 0.254 119.266 119.070 -0.097 0.000 2.458 48 H HA 0.607 5.163 4.556 0.001 0.000 0.330 48 H C -0.553 174.709 175.328 -0.110 0.000 1.111 48 H CA -0.277 55.743 56.048 -0.046 0.000 1.245 48 H CB 1.426 31.240 29.762 0.086 0.000 1.456 48 H HN 0.311 nan 8.280 nan 0.000 0.488 49 I N 3.844 124.067 120.570 -0.578 0.000 2.362 49 I HA 0.142 4.312 4.170 0.000 0.000 0.289 49 I C -0.345 175.563 176.117 -0.349 0.000 0.994 49 I CA -0.483 60.596 61.300 -0.368 0.000 1.158 49 I CB 1.776 39.609 38.000 -0.278 0.000 1.315 49 I HN 0.499 nan 8.210 nan 0.000 0.451 50 E N 4.203 124.323 120.200 -0.134 0.000 2.248 50 E HA 0.653 5.003 4.350 0.000 0.000 0.267 50 E C 0.339 176.912 176.600 -0.045 0.000 0.877 50 E CA 0.265 56.644 56.400 -0.035 0.000 0.759 50 E CB 1.817 31.547 29.700 0.049 0.000 1.182 50 E HN 0.737 nan 8.360 nan 0.000 0.418 51 G N 3.108 111.890 108.800 -0.031 0.000 2.611 51 G HA2 -0.282 3.678 3.960 0.000 0.000 0.301 51 G HA3 -0.282 3.678 3.960 0.000 0.000 0.301 51 G C 0.594 175.464 174.900 -0.050 0.000 1.233 51 G CA 0.060 45.141 45.100 -0.032 0.000 0.993 51 G HN 1.095 nan 8.290 nan 0.000 0.553 52 G N 0.320 109.092 108.800 -0.046 0.000 4.222 52 G HA2 0.629 4.589 3.960 0.000 0.000 0.301 52 G HA3 0.629 4.589 3.960 0.000 0.000 0.301 52 G C 0.250 175.115 174.900 -0.058 0.000 1.171 52 G CA 0.660 45.728 45.100 -0.053 0.000 0.937 52 G HN 0.939 nan 8.290 nan 0.000 0.557 53 R N -1.121 119.337 120.500 -0.071 0.000 2.771 53 R HA 0.615 4.955 4.340 0.000 0.000 0.274 53 R C -1.120 175.108 176.300 -0.120 0.000 0.987 53 R CA -0.949 55.107 56.100 -0.073 0.000 0.908 53 R CB 1.714 31.990 30.300 -0.040 0.000 1.213 53 R HN -0.132 nan 8.270 nan 0.000 0.468 54 V N 3.101 122.920 119.914 -0.159 0.000 2.485 54 V HA -0.023 4.097 4.120 0.000 0.000 0.287 54 V C 0.649 176.622 176.094 -0.202 0.000 1.022 54 V CA -0.027 62.105 62.300 -0.280 0.000 1.067 54 V CB 0.342 31.837 31.823 -0.546 0.000 0.967 54 V HN 1.004 nan 8.190 nan 0.000 0.479 55 N N 3.480 122.059 118.700 -0.202 0.000 2.250 55 N HA 0.035 4.776 4.740 0.000 0.000 0.190 55 N C 0.087 175.303 175.510 -0.491 0.000 1.116 55 N CA -0.011 52.872 53.050 -0.278 0.000 0.881 55 N CB 0.391 38.710 38.487 -0.280 0.000 1.006 55 N HN 0.792 nan 8.380 nan 0.000 0.491 56 H N -1.053 117.986 119.070 -0.051 0.000 2.934 56 H HA 0.322 4.878 4.556 0.000 0.000 0.340 56 H C -1.496 173.763 175.328 -0.115 0.000 1.008 56 H CA -0.717 55.330 56.048 -0.002 0.000 1.317 56 H CB 0.733 30.508 29.762 0.022 0.000 1.670 56 H HN 0.025 nan 8.280 nan 0.000 0.516 57 W N 2.779 124.165 121.300 0.142 0.000 2.322 57 W HA 0.398 5.058 4.660 0.000 0.000 0.307 57 W C -0.331 176.233 176.519 0.075 0.000 1.220 57 W CA -0.460 56.937 57.345 0.087 0.000 1.210 57 W CB 0.949 30.441 29.460 0.052 0.000 1.223 57 W HN 0.469 nan 8.180 nan 0.000 0.511 58 Q N 2.522 122.471 119.800 0.250 0.000 2.363 58 Q HA 0.452 4.792 4.340 0.000 0.000 0.265 58 Q C -0.992 175.093 176.000 0.142 0.000 1.032 58 Q CA -0.664 55.228 55.803 0.148 0.000 0.746 58 Q CB 1.919 30.706 28.738 0.081 0.000 1.237 58 Q HN 0.214 nan 8.270 nan 0.000 0.475 59 V N 1.985 121.971 119.914 0.120 0.000 2.370 59 V HA 0.446 4.567 4.120 0.000 0.000 0.283 59 V C 0.244 176.375 176.094 0.061 0.000 1.023 59 V CA -0.617 61.742 62.300 0.098 0.000 0.857 59 V CB 1.580 33.455 31.823 0.086 0.000 0.985 59 V HN 0.754 nan 8.190 nan 0.000 0.443 60 T N 3.833 118.426 114.554 0.064 0.000 2.867 60 T HA 0.741 5.091 4.350 0.000 0.000 0.282 60 T C -0.941 173.797 174.700 0.064 0.000 1.000 60 T CA -0.456 61.674 62.100 0.050 0.000 1.042 60 T CB 1.604 70.497 68.868 0.042 0.000 0.973 60 T HN 0.514 nan 8.240 nan 0.000 0.465 61 V N 3.650 123.596 119.914 0.054 0.000 2.932 61 V HA 0.577 4.697 4.120 0.000 0.000 0.307 61 V C -1.141 174.994 176.094 0.070 0.000 1.147 61 V CA -0.956 61.395 62.300 0.085 0.000 0.951 61 V CB 2.521 34.369 31.823 0.041 0.000 1.031 61 V HN 1.022 nan 8.190 nan 0.000 0.426 62 K N 3.588 124.046 120.400 0.095 0.000 2.235 62 K HA 0.737 5.057 4.320 0.000 0.000 0.266 62 K C -1.340 175.251 176.600 -0.016 0.000 0.980 62 K CA -0.485 55.824 56.287 0.037 0.000 0.849 62 K CB 1.984 34.508 32.500 0.039 0.000 1.098 62 K HN 0.459 nan 8.250 nan 0.000 0.445 63 V N 2.155 122.030 119.914 -0.065 0.000 2.448 63 V HA 0.451 4.572 4.120 0.000 0.000 0.295 63 V C 0.287 176.218 176.094 -0.271 0.000 1.025 63 V CA -0.908 61.316 62.300 -0.127 0.000 0.859 63 V CB 1.722 33.536 31.823 -0.016 0.000 0.988 63 V HN 0.908 nan 8.190 nan 0.000 0.431 64 G N 4.318 112.648 108.800 -0.784 0.000 2.343 64 G HA2 0.739 4.699 3.960 0.000 0.000 0.319 64 G HA3 0.739 4.699 3.960 0.000 0.000 0.319 64 G C -1.084 173.605 174.900 -0.351 0.000 1.126 64 G CA -0.345 44.081 45.100 -1.123 0.000 0.889 64 G HN 0.719 nan 8.290 nan 0.000 0.457 65 F N -0.501 119.383 119.950 -0.110 0.000 2.601 65 F HA 0.678 5.205 4.527 0.000 0.000 0.309 65 F C -0.125 175.848 175.800 0.288 0.000 1.089 65 F CA -1.380 56.701 58.000 0.134 0.000 0.940 65 F CB 1.014 40.052 39.000 0.063 0.000 1.273 65 F HN 0.343 nan 8.300 nan 0.000 0.450 66 T N 3.953 118.763 114.554 0.428 0.000 2.834 66 T HA 0.369 4.719 4.350 0.000 0.000 0.298 66 T C 0.083 174.877 174.700 0.157 0.000 0.966 66 T CA -0.247 61.932 62.100 0.132 0.000 1.141 66 T CB 0.321 69.225 68.868 0.059 0.000 0.905 66 T HN 0.517 nan 8.240 nan 0.000 0.535 67 L N 3.910 125.114 121.223 -0.031 0.000 2.319 67 L HA 0.257 4.597 4.340 0.000 0.000 0.280 67 L C 0.929 177.795 176.870 -0.008 0.000 1.099 67 L CA -0.330 54.528 54.840 0.030 0.000 0.828 67 L CB 0.738 42.773 42.059 -0.040 0.000 1.150 67 L HN 0.774 nan 8.230 nan 0.000 0.442 68 E N 2.026 122.253 120.200 0.046 0.000 2.694 68 E HA 0.657 5.007 4.350 0.000 0.000 0.224 68 E C 0.423 177.033 176.600 0.016 0.000 1.068 68 E CA -0.144 56.255 56.400 -0.003 0.000 1.043 68 E CB 0.110 29.801 29.700 -0.014 0.000 2.367 68 E HN 0.550 nan 8.360 nan 0.000 0.565 69 G N 0.000 108.826 108.800 0.043 0.000 5.446 69 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 69 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 69 G CA 0.000 nan 45.100 nan 0.000 0.502 69 G HN 0.000 nan 8.290 nan 0.000 0.925