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 2qbf_1_S DATA FIRST_RESID 1 DATA SEQUENCE PRSLKKGPFI DLHLLKKVEK AVESGDKKPL RTWSRRSTIF PNMIGLTIAV DATA SEQUENCE HNGRQHVPVF VTDEMVGHKL GEFAPTRTYR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 R N 0.645 121.143 120.500 -0.005 0.000 2.690 2 R HA -0.020 4.320 4.340 -0.000 0.000 0.306 2 R C -1.070 175.244 176.300 0.023 0.000 0.979 2 R CA 1.029 57.134 56.100 0.009 0.000 0.761 2 R CB -2.277 28.026 30.300 0.005 0.000 2.077 2 R HN 0.357 nan 8.270 nan 0.000 0.486 3 S N 3.486 119.200 115.700 0.023 0.000 2.521 3 S HA 0.717 5.187 4.470 -0.000 0.000 0.295 3 S C -0.360 174.257 174.600 0.030 0.000 1.098 3 S CA -0.939 57.276 58.200 0.024 0.000 0.999 3 S CB 2.281 65.489 63.200 0.015 0.000 1.034 3 S HN 0.418 nan 8.310 nan 0.000 0.483 4 L N 2.435 123.679 121.223 0.033 0.000 2.806 4 L HA 0.256 4.596 4.340 -0.000 0.000 0.319 4 L C -0.162 176.726 176.870 0.031 0.000 1.307 4 L CA 0.093 54.954 54.840 0.035 0.000 0.710 4 L CB -0.757 41.339 42.059 0.063 0.000 1.093 4 L HN 0.854 nan 8.230 nan 0.000 0.546 5 K N 0.758 121.171 120.400 0.022 0.000 1.867 5 K HA -0.228 4.092 4.320 -0.000 0.000 0.140 5 K C -0.367 176.248 176.600 0.025 0.000 1.408 5 K CA 1.790 58.088 56.287 0.019 0.000 0.461 5 K CB -0.608 31.900 32.500 0.014 0.000 0.594 5 K HN 0.129 nan 8.250 nan 0.000 0.888 6 K N 1.012 121.428 120.400 0.027 0.000 2.394 6 K HA 0.578 4.898 4.320 -0.000 0.000 0.260 6 K C -0.400 176.228 176.600 0.046 0.000 0.967 6 K CA 0.171 56.476 56.287 0.031 0.000 0.855 6 K CB 1.316 33.830 32.500 0.024 0.000 1.101 6 K HN 0.871 nan 8.250 nan 0.000 0.433 7 G N 3.931 112.767 108.800 0.060 0.000 2.492 7 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.283 7 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.283 7 G C -2.840 172.147 174.900 0.145 0.000 1.274 7 G CA -1.161 43.995 45.100 0.094 0.000 1.215 7 G HN 0.298 nan 8.290 nan 0.000 0.598 8 P HA 0.405 nan 4.420 nan 0.000 0.263 8 P C -0.393 177.128 177.300 0.368 0.000 1.195 8 P CA 0.103 63.318 63.100 0.191 0.000 0.762 8 P CB 0.264 31.965 31.700 0.001 0.000 0.799 9 F N 5.613 125.679 119.950 0.194 0.000 2.480 9 F HA 0.714 5.241 4.527 -0.000 0.000 0.329 9 F C -0.488 175.409 175.800 0.161 0.000 1.091 9 F CA -0.905 57.189 58.000 0.156 0.000 0.972 9 F CB 0.960 40.015 39.000 0.091 0.000 1.150 9 F HN 0.269 nan 8.300 nan 0.000 0.467 10 I N 0.645 120.569 120.570 -1.077 0.000 3.195 10 I HA 0.554 4.724 4.170 -0.000 0.000 0.313 10 I C -1.806 173.688 176.117 -1.039 0.000 1.237 10 I CA -1.112 59.603 61.300 -0.976 0.000 0.963 10 I CB 2.123 39.841 38.000 -0.470 0.000 1.278 10 I HN 0.394 nan 8.210 nan 0.000 0.460 11 D N 1.659 121.681 120.400 -0.630 0.000 2.210 11 D HA 0.373 5.013 4.640 -0.000 0.000 0.249 11 D C 1.034 177.038 176.300 -0.495 0.000 1.062 11 D CA -0.429 53.280 54.000 -0.485 0.000 0.891 11 D CB 2.108 42.711 40.800 -0.329 0.000 1.186 11 D HN 0.581 nan 8.370 nan 0.000 0.432 12 L N 2.832 123.745 121.223 -0.516 0.000 1.997 12 L HA -0.316 4.024 4.340 -0.000 0.000 0.216 12 L C 1.999 178.713 176.870 -0.260 0.000 1.074 12 L CA 1.541 56.178 54.840 -0.339 0.000 0.763 12 L CB -0.371 41.550 42.059 -0.231 0.000 0.890 12 L HN 0.656 nan 8.230 nan 0.000 0.434 13 H N 0.193 119.254 119.070 -0.015 0.000 2.275 13 H HA -0.312 4.244 4.556 -0.000 0.000 0.287 13 H C 2.174 177.489 175.328 -0.021 0.000 1.097 13 H CA 2.338 58.390 56.048 0.007 0.000 1.169 13 H CB -1.538 28.260 29.762 0.060 0.000 1.349 13 H HN 0.501 nan 8.280 nan 0.000 0.501 14 L N -0.461 120.801 121.223 0.065 0.000 2.042 14 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 14 L C 2.787 179.604 176.870 -0.088 0.000 1.076 14 L CA 1.487 56.316 54.840 -0.018 0.000 0.749 14 L CB -1.110 40.920 42.059 -0.049 0.000 0.893 14 L HN 0.130 nan 8.230 nan 0.000 0.432 15 L N -0.318 120.815 121.223 -0.150 0.000 1.955 15 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 15 L C 2.930 179.735 176.870 -0.110 0.000 1.072 15 L CA 1.806 56.539 54.840 -0.179 0.000 0.755 15 L CB -0.379 41.550 42.059 -0.217 0.000 0.888 15 L HN 0.387 nan 8.230 nan 0.000 0.432 16 K N -0.486 119.868 120.400 -0.076 0.000 2.074 16 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 16 K C 2.128 178.709 176.600 -0.032 0.000 1.048 16 K CA 1.429 57.691 56.287 -0.043 0.000 0.926 16 K CB 0.066 32.556 32.500 -0.015 0.000 0.713 16 K HN 0.268 nan 8.250 nan 0.000 0.444 17 K N 0.309 120.694 120.400 -0.025 0.000 2.007 17 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 17 K C 2.144 178.720 176.600 -0.041 0.000 1.047 17 K CA 0.717 56.990 56.287 -0.023 0.000 0.937 17 K CB -0.868 31.627 32.500 -0.009 0.000 0.718 17 K HN 0.026 nan 8.250 nan 0.000 0.438 18 V N 2.133 122.014 119.914 -0.056 0.000 2.343 18 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 18 V C 2.436 178.497 176.094 -0.056 0.000 1.051 18 V CA 2.442 64.704 62.300 -0.062 0.000 1.036 18 V CB -0.190 31.584 31.823 -0.081 0.000 0.654 18 V HN 0.352 nan 8.190 nan 0.000 0.451 19 E N 0.527 120.688 120.200 -0.065 0.000 2.058 19 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 19 E C 2.296 178.874 176.600 -0.036 0.000 0.997 19 E CA 1.965 58.333 56.400 -0.053 0.000 0.801 19 E CB -0.506 29.158 29.700 -0.061 0.000 0.746 19 E HN 0.478 nan 8.360 nan 0.000 0.450 20 K N 0.165 120.545 120.400 -0.033 0.000 2.147 20 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 20 K C 1.883 178.469 176.600 -0.024 0.000 1.049 20 K CA 1.236 57.508 56.287 -0.024 0.000 0.936 20 K CB -0.398 32.089 32.500 -0.021 0.000 0.722 20 K HN 0.209 nan 8.250 nan 0.000 0.446 21 A N 0.795 123.598 122.820 -0.029 0.000 1.855 21 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 21 A C 2.390 179.961 177.584 -0.022 0.000 1.191 21 A CA 1.745 53.765 52.037 -0.029 0.000 0.613 21 A CB -0.830 18.147 19.000 -0.039 0.000 0.829 21 A HN 0.094 nan 8.150 nan 0.000 0.442 22 V N 1.338 121.240 119.914 -0.021 0.000 2.277 22 V HA -0.389 3.731 4.120 -0.000 0.000 0.253 22 V C 2.605 178.695 176.094 -0.008 0.000 1.067 22 V CA 2.848 65.141 62.300 -0.012 0.000 1.047 22 V CB -1.275 30.541 31.823 -0.012 0.000 0.649 22 V HN 0.917 nan 8.190 nan 0.000 0.447 23 E N 1.653 121.846 120.200 -0.011 0.000 2.051 23 E HA -0.130 4.220 4.350 -0.000 0.000 0.189 23 E C 1.936 178.531 176.600 -0.008 0.000 0.979 23 E CA 1.266 57.661 56.400 -0.008 0.000 0.803 23 E CB -0.874 28.820 29.700 -0.009 0.000 0.761 23 E HN 0.643 nan 8.360 nan 0.000 0.451 24 S N 0.094 115.788 115.700 -0.011 0.000 2.660 24 S HA 0.290 4.760 4.470 -0.000 0.000 0.228 24 S C 1.147 175.742 174.600 -0.009 0.000 0.966 24 S CA -0.116 58.078 58.200 -0.010 0.000 0.940 24 S CB -1.038 62.154 63.200 -0.013 0.000 0.773 24 S HN 0.719 nan 8.310 nan 0.000 0.535 25 G N 1.271 110.066 108.800 -0.007 0.000 2.782 25 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.228 25 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.228 25 G C -1.000 173.895 174.900 -0.008 0.000 1.372 25 G CA -0.305 44.793 45.100 -0.004 0.000 0.862 25 G HN 0.453 nan 8.290 nan 0.000 0.547 26 D N 1.091 121.490 120.400 -0.002 0.000 2.377 26 D HA 0.559 5.199 4.640 -0.000 0.000 0.245 26 D C 0.932 177.219 176.300 -0.020 0.000 1.196 26 D CA 0.897 54.891 54.000 -0.010 0.000 0.962 26 D CB 1.365 42.173 40.800 0.013 0.000 1.127 26 D HN 0.904 nan 8.370 nan 0.000 0.471 27 K N -1.721 118.656 120.400 -0.039 0.000 2.236 27 K HA 0.076 4.396 4.320 -0.000 0.000 0.282 27 K C -0.667 175.894 176.600 -0.064 0.000 0.612 27 K CA -0.875 55.388 56.287 -0.041 0.000 0.506 27 K CB 0.279 32.758 32.500 -0.036 0.000 1.366 27 K HN 0.220 nan 8.250 nan 0.000 0.416 28 K N 1.958 122.321 120.400 -0.063 0.000 2.344 28 K HA 0.175 4.495 4.320 -0.000 0.000 0.260 28 K C -2.119 174.417 176.600 -0.107 0.000 0.988 28 K CA -0.590 55.650 56.287 -0.078 0.000 0.909 28 K CB -0.321 32.137 32.500 -0.070 0.000 0.968 28 K HN 0.378 nan 8.250 nan 0.000 0.505 29 P HA 0.100 nan 4.420 nan 0.000 0.291 29 P C -0.392 176.819 177.300 -0.148 0.000 1.287 29 P CA -0.227 62.780 63.100 -0.155 0.000 0.767 29 P CB 0.391 31.995 31.700 -0.160 0.000 1.290 30 L N -0.444 120.683 121.223 -0.160 0.000 2.372 30 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 30 L C 0.434 177.186 176.870 -0.196 0.000 0.988 30 L CA -0.824 53.929 54.840 -0.146 0.000 0.833 30 L CB 1.676 43.667 42.059 -0.113 0.000 1.236 30 L HN 0.151 nan 8.230 nan 0.000 0.410 31 R N 2.347 122.700 120.500 -0.245 0.000 2.248 31 R HA 0.427 4.767 4.340 -0.000 0.000 0.337 31 R C -0.489 175.604 176.300 -0.345 0.000 1.106 31 R CA -0.090 55.754 56.100 -0.426 0.000 0.959 31 R CB 0.392 30.436 30.300 -0.427 0.000 1.075 31 R HN 0.676 nan 8.270 nan 0.000 0.480 32 T N -1.548 112.776 114.554 -0.384 0.000 2.894 32 T HA 0.384 4.734 4.350 -0.000 0.000 0.309 32 T C 0.149 174.633 174.700 -0.360 0.000 1.208 32 T CA -0.843 61.119 62.100 -0.230 0.000 1.016 32 T CB 1.133 70.000 68.868 -0.001 0.000 1.192 32 T HN 0.557 nan 8.240 nan 0.000 0.491 33 W N 0.692 122.038 121.300 0.077 0.000 2.998 33 W HA 0.145 4.805 4.660 -0.000 0.000 0.336 33 W C 1.207 177.785 176.519 0.097 0.000 1.112 33 W CA -0.235 57.148 57.345 0.064 0.000 1.682 33 W CB 0.260 29.701 29.460 -0.031 0.000 1.065 33 W HN 0.838 nan 8.180 nan 0.000 0.570 34 S N 1.461 117.350 115.700 0.315 0.000 3.305 34 S HA -0.030 4.440 4.470 -0.000 0.000 0.248 34 S C 1.387 176.081 174.600 0.157 0.000 1.288 34 S CA -0.178 58.165 58.200 0.238 0.000 1.249 34 S CB -0.779 62.555 63.200 0.223 0.000 1.116 34 S HN 0.388 nan 8.310 nan 0.000 0.465 35 R N 2.172 122.771 120.500 0.165 0.000 2.200 35 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 35 R C 1.949 178.336 176.300 0.145 0.000 1.127 35 R CA 1.386 57.568 56.100 0.137 0.000 0.989 35 R CB -0.742 29.639 30.300 0.135 0.000 0.869 35 R HN 0.650 nan 8.270 nan 0.000 0.459 36 R N 0.989 121.585 120.500 0.161 0.000 2.339 36 R HA 0.157 4.497 4.340 -0.000 0.000 0.199 36 R C -0.186 176.219 176.300 0.176 0.000 1.018 36 R CA 0.322 56.531 56.100 0.182 0.000 1.036 36 R CB 0.074 30.507 30.300 0.221 0.000 0.899 36 R HN -0.005 nan 8.270 nan 0.000 0.473 37 S N 1.109 116.865 115.700 0.093 0.000 2.601 37 S HA 0.186 4.656 4.470 -0.000 0.000 0.271 37 S C -0.056 174.609 174.600 0.107 0.000 1.305 37 S CA -0.495 57.702 58.200 -0.005 0.000 1.022 37 S CB 1.714 64.854 63.200 -0.100 0.000 0.940 37 S HN 0.159 nan 8.310 nan 0.000 0.525 38 T N 2.561 117.215 114.554 0.166 0.000 2.904 38 T HA 0.399 4.749 4.350 -0.000 0.000 0.290 38 T C 0.288 175.178 174.700 0.317 0.000 1.018 38 T CA -0.362 61.880 62.100 0.236 0.000 1.075 38 T CB 0.162 69.160 68.868 0.216 0.000 0.986 38 T HN 0.401 nan 8.240 nan 0.000 0.523 39 I N 2.019 122.708 120.570 0.199 0.000 2.342 39 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 39 I C -0.519 175.698 176.117 0.166 0.000 1.010 39 I CA -0.526 60.883 61.300 0.180 0.000 1.308 39 I CB 0.260 38.277 38.000 0.028 0.000 1.400 39 I HN 0.351 nan 8.210 nan 0.000 0.488 40 F N 6.649 126.575 119.950 -0.041 0.000 2.497 40 F HA 0.446 4.973 4.527 -0.000 0.000 0.331 40 F C -1.274 174.505 175.800 -0.036 0.000 1.060 40 F CA -2.254 55.727 58.000 -0.033 0.000 0.989 40 F CB 0.563 39.544 39.000 -0.031 0.000 1.245 40 F HN 0.332 nan 8.300 nan 0.000 0.486 41 P HA -0.143 nan 4.420 nan 0.000 0.222 41 P C 0.526 177.869 177.300 0.072 0.000 1.147 41 P CA 1.618 64.755 63.100 0.061 0.000 0.790 41 P CB -0.202 31.518 31.700 0.033 0.000 0.780 42 N N -0.212 118.551 118.700 0.105 0.000 2.396 42 N HA -0.076 4.664 4.740 -0.000 0.000 0.180 42 N C 1.727 177.258 175.510 0.035 0.000 1.028 42 N CA 0.691 53.775 53.050 0.057 0.000 0.893 42 N CB -0.742 37.770 38.487 0.041 0.000 0.967 42 N HN 0.076 nan 8.380 nan 0.000 0.440 43 M N 0.100 119.729 119.600 0.048 0.000 2.558 43 M HA 0.163 4.643 4.480 -0.000 0.000 0.255 43 M C 0.288 176.600 176.300 0.020 0.000 1.113 43 M CA -0.152 55.157 55.300 0.015 0.000 1.097 43 M CB 0.098 32.705 32.600 0.012 0.000 1.426 43 M HN 0.159 nan 8.290 nan 0.000 0.488 44 I N 1.711 122.304 120.570 0.038 0.000 2.906 44 I HA -0.050 4.120 4.170 -0.000 0.000 0.302 44 I C 1.312 177.491 176.117 0.103 0.000 1.220 44 I CA 1.280 62.612 61.300 0.053 0.000 1.441 44 I CB 0.275 38.296 38.000 0.034 0.000 1.336 44 I HN 0.617 nan 8.210 nan 0.000 0.565 45 G N 5.920 114.851 108.800 0.219 0.000 2.203 45 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.263 45 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.263 45 G C 0.129 175.212 174.900 0.304 0.000 1.012 45 G CA 0.124 45.484 45.100 0.434 0.000 0.749 45 G HN 0.465 nan 8.290 nan 0.000 0.512 46 L N 0.354 121.604 121.223 0.044 0.000 2.375 46 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 46 L C 0.880 177.523 176.870 -0.378 0.000 1.058 46 L CA 0.081 54.846 54.840 -0.125 0.000 0.803 46 L CB 1.199 43.208 42.059 -0.084 0.000 1.212 46 L HN 0.126 nan 8.230 nan 0.000 0.451 47 T N 3.366 117.723 114.554 -0.327 0.000 2.794 47 T HA 0.554 4.904 4.350 -0.000 0.000 0.304 47 T C 0.226 174.774 174.700 -0.253 0.000 0.973 47 T CA -0.155 61.719 62.100 -0.376 0.000 0.972 47 T CB -0.013 68.693 68.868 -0.270 0.000 0.952 47 T HN 0.245 nan 8.240 nan 0.000 0.509 48 I N 1.864 122.283 120.570 -0.252 0.000 2.530 48 I HA 0.654 4.824 4.170 -0.000 0.000 0.297 48 I C 0.066 176.098 176.117 -0.141 0.000 1.011 48 I CA -1.404 59.794 61.300 -0.171 0.000 1.107 48 I CB 1.908 39.822 38.000 -0.143 0.000 1.285 48 I HN 0.559 nan 8.210 nan 0.000 0.436 49 A N 6.188 128.937 122.820 -0.118 0.000 2.664 49 A HA 0.582 4.902 4.320 -0.000 0.000 0.338 49 A C -0.501 177.088 177.584 0.008 0.000 1.280 49 A CA -0.458 51.539 52.037 -0.066 0.000 0.809 49 A CB 0.216 19.135 19.000 -0.135 0.000 1.114 49 A HN 0.444 nan 8.150 nan 0.000 0.479 50 V N 4.682 124.592 119.914 -0.007 0.000 2.439 50 V HA 0.078 4.198 4.120 -0.000 0.000 0.271 50 V C 0.923 176.976 176.094 -0.068 0.000 1.040 50 V CA -0.379 61.906 62.300 -0.024 0.000 1.002 50 V CB 0.134 31.963 31.823 0.011 0.000 1.000 50 V HN 0.860 nan 8.190 nan 0.000 0.477 51 H N 6.534 125.385 119.070 -0.365 0.000 2.707 51 H HA 0.158 4.714 4.556 -0.000 0.000 0.359 51 H C 0.530 175.747 175.328 -0.184 0.000 1.113 51 H CA 0.398 56.146 56.048 -0.500 0.000 1.422 51 H CB 1.356 30.491 29.762 -1.045 0.000 1.443 51 H HN 0.789 nan 8.280 nan 0.000 0.591 52 N N 2.363 120.513 118.700 -0.917 0.000 2.612 52 N HA 0.095 4.835 4.740 -0.000 0.000 0.224 52 N C 1.128 176.252 175.510 -0.645 0.000 1.051 52 N CA 0.790 53.519 53.050 -0.535 0.000 0.889 52 N CB 0.549 38.876 38.487 -0.268 0.000 1.449 52 N HN 0.647 nan 8.380 nan 0.000 0.442 53 G N -0.212 108.069 108.800 -0.866 0.000 4.195 53 G HA2 0.128 4.088 3.960 -0.000 0.000 0.150 53 G HA3 0.128 4.088 3.960 -0.000 0.000 0.150 53 G C 1.271 176.197 174.900 0.042 0.000 1.058 53 G CA -0.073 44.900 45.100 -0.211 0.000 0.859 53 G HN 0.244 nan 8.290 nan 0.000 0.547 54 R N -0.912 119.540 120.500 -0.081 0.000 2.119 54 R HA 0.502 4.842 4.340 -0.000 0.000 0.202 54 R C 0.629 177.005 176.300 0.127 0.000 1.114 54 R CA 0.546 56.679 56.100 0.056 0.000 1.089 54 R CB 0.235 30.543 30.300 0.014 0.000 1.000 54 R HN 0.166 nan 8.270 nan 0.000 0.487 55 Q N -0.589 119.230 119.800 0.032 0.000 2.814 55 Q HA 0.266 4.606 4.340 -0.000 0.000 0.322 55 Q C -1.275 174.695 176.000 -0.050 0.000 0.861 55 Q CA -0.714 55.161 55.803 0.120 0.000 0.773 55 Q CB 1.332 30.150 28.738 0.134 0.000 1.423 55 Q HN 0.180 nan 8.270 nan 0.000 0.495 56 H N -0.519 118.560 119.070 0.015 0.000 2.546 56 H HA 0.522 5.078 4.556 -0.000 0.000 0.365 56 H C 0.057 175.347 175.328 -0.063 0.000 1.220 56 H CA -0.461 55.548 56.048 -0.066 0.000 1.386 56 H CB 0.835 30.515 29.762 -0.138 0.000 1.510 56 H HN 0.295 nan 8.280 nan 0.000 0.591 57 V N -0.571 119.374 119.914 0.053 0.000 2.789 57 V HA 0.551 4.671 4.120 -0.000 0.000 0.311 57 V C -2.803 173.295 176.094 0.006 0.000 1.073 57 V CA -2.584 59.729 62.300 0.022 0.000 0.921 57 V CB 2.253 34.084 31.823 0.014 0.000 1.009 57 V HN 0.650 nan 8.190 nan 0.000 0.426 58 P HA 0.441 nan 4.420 nan 0.000 0.275 58 P C -0.728 176.555 177.300 -0.029 0.000 1.228 58 P CA 0.011 63.086 63.100 -0.042 0.000 0.786 58 P CB 1.574 33.254 31.700 -0.033 0.000 0.927 59 V N -0.924 118.933 119.914 -0.095 0.000 3.120 59 V HA 0.559 4.679 4.120 -0.000 0.000 0.303 59 V C -1.272 174.730 176.094 -0.155 0.000 1.238 59 V CA -0.787 61.465 62.300 -0.079 0.000 1.008 59 V CB 2.152 33.907 31.823 -0.113 0.000 1.064 59 V HN 0.291 nan 8.190 nan 0.000 0.434 60 F N 1.699 121.582 119.950 -0.112 0.000 2.500 60 F HA 0.634 5.161 4.527 -0.000 0.000 0.349 60 F C 0.162 175.872 175.800 -0.150 0.000 1.127 60 F CA -0.962 56.978 58.000 -0.101 0.000 0.998 60 F CB 1.855 40.820 39.000 -0.058 0.000 1.237 60 F HN 0.459 nan 8.300 nan 0.000 0.439 61 V N 4.746 124.701 119.914 0.068 0.000 2.452 61 V HA 0.025 4.145 4.120 -0.000 0.000 0.286 61 V C 0.491 176.600 176.094 0.024 0.000 0.995 61 V CA 0.608 62.889 62.300 -0.031 0.000 1.116 61 V CB -0.567 31.239 31.823 -0.027 0.000 0.954 61 V HN 0.740 nan 8.190 nan 0.000 0.473 62 T N 3.322 117.856 114.554 -0.034 0.000 2.952 62 T HA 0.222 4.572 4.350 -0.000 0.000 0.286 62 T C 0.927 175.603 174.700 -0.040 0.000 1.024 62 T CA -0.293 61.793 62.100 -0.024 0.000 1.029 62 T CB 1.775 70.634 68.868 -0.015 0.000 1.094 62 T HN 0.755 nan 8.240 nan 0.000 0.515 63 D N 1.523 121.903 120.400 -0.033 0.000 2.286 63 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 63 D C 1.640 177.907 176.300 -0.055 0.000 1.015 63 D CA 2.065 56.042 54.000 -0.038 0.000 0.871 63 D CB -0.055 40.728 40.800 -0.028 0.000 1.044 63 D HN 0.702 nan 8.370 nan 0.000 0.459 64 E N -0.290 119.886 120.200 -0.040 0.000 2.501 64 E HA -0.133 4.217 4.350 -0.000 0.000 0.203 64 E C 0.824 177.351 176.600 -0.120 0.000 1.072 64 E CA 0.390 56.761 56.400 -0.050 0.000 0.885 64 E CB -0.852 28.850 29.700 0.003 0.000 0.813 64 E HN 0.441 nan 8.360 nan 0.000 0.556 65 M N 1.160 120.689 119.600 -0.119 0.000 2.741 65 M HA 0.278 4.758 4.480 -0.000 0.000 0.283 65 M C -0.539 175.639 176.300 -0.203 0.000 1.176 65 M CA -0.325 54.873 55.300 -0.170 0.000 1.139 65 M CB 0.591 33.121 32.600 -0.116 0.000 1.234 65 M HN 0.055 nan 8.290 nan 0.000 0.497 66 V N 0.137 119.890 119.914 -0.268 0.000 3.837 66 V HA 0.397 4.517 4.120 -0.000 0.000 0.182 66 V C 1.562 177.577 176.094 -0.132 0.000 1.356 66 V CA 0.804 63.007 62.300 -0.162 0.000 1.260 66 V CB -0.935 30.802 31.823 -0.143 0.000 1.287 66 V HN 0.524 nan 8.190 nan 0.000 0.572 67 G N 0.318 109.035 108.800 -0.138 0.000 2.780 67 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.205 67 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.205 67 G C 0.522 175.561 174.900 0.232 0.000 1.158 67 G CA 0.771 45.872 45.100 0.003 0.000 0.812 67 G HN 0.769 nan 8.290 nan 0.000 0.521 68 H N -0.954 118.169 119.070 0.090 0.000 2.760 68 H HA 0.530 5.086 4.556 -0.000 0.000 0.301 68 H C -0.259 175.169 175.328 0.167 0.000 1.498 68 H CA -1.074 55.067 56.048 0.154 0.000 1.525 68 H CB 1.089 31.027 29.762 0.293 0.000 1.771 68 H HN -0.128 nan 8.280 nan 0.000 0.827 69 K N 1.072 121.686 120.400 0.355 0.000 2.324 69 K HA 0.132 4.452 4.320 -0.000 0.000 0.253 69 K C 0.401 177.194 176.600 0.321 0.000 0.932 69 K CA -0.642 55.802 56.287 0.261 0.000 0.799 69 K CB 2.644 35.258 32.500 0.191 0.000 1.154 69 K HN 0.284 nan 8.250 nan 0.000 0.425 70 L N 2.186 123.546 121.223 0.230 0.000 2.089 70 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 70 L C 2.134 179.162 176.870 0.263 0.000 1.079 70 L CA 2.289 57.256 54.840 0.212 0.000 0.758 70 L CB -0.796 41.322 42.059 0.099 0.000 0.891 70 L HN 1.029 nan 8.230 nan 0.000 0.433 71 G N -0.465 108.452 108.800 0.195 0.000 2.469 71 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 71 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 71 G C 1.266 176.241 174.900 0.124 0.000 1.136 71 G CA 0.851 46.037 45.100 0.144 0.000 0.759 71 G HN 0.675 nan 8.290 nan 0.000 0.562 72 E N -0.641 119.635 120.200 0.126 0.000 2.516 72 E HA 0.066 4.416 4.350 -0.000 0.000 0.199 72 E C 0.709 177.203 176.600 -0.178 0.000 1.069 72 E CA 0.112 56.487 56.400 -0.042 0.000 0.876 72 E CB -0.249 29.370 29.700 -0.135 0.000 0.843 72 E HN 0.475 nan 8.360 nan 0.000 0.530 73 F N 1.313 121.289 119.950 0.044 0.000 2.668 73 F HA 0.423 4.950 4.527 -0.000 0.000 0.301 73 F C 0.283 176.096 175.800 0.022 0.000 1.106 73 F CA -0.380 57.646 58.000 0.044 0.000 1.289 73 F CB 1.356 40.391 39.000 0.058 0.000 1.006 73 F HN 0.038 nan 8.300 nan 0.000 0.535 74 A N 1.652 124.542 122.820 0.117 0.000 2.599 74 A HA 0.511 4.831 4.320 -0.000 0.000 0.281 74 A C -2.688 174.904 177.584 0.012 0.000 1.137 74 A CA -1.311 50.761 52.037 0.057 0.000 0.767 74 A CB 0.318 19.341 19.000 0.037 0.000 1.266 74 A HN -0.061 nan 8.150 nan 0.000 0.420 75 P HA 0.045 nan 4.420 nan 0.000 0.262 75 P C 1.067 178.358 177.300 -0.014 0.000 1.199 75 P CA 0.534 63.633 63.100 -0.002 0.000 0.763 75 P CB 0.920 32.625 31.700 0.009 0.000 0.790 76 T N 1.903 116.448 114.554 -0.015 0.000 2.770 76 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 76 T C 0.915 175.606 174.700 -0.014 0.000 1.039 76 T CA 0.373 62.458 62.100 -0.024 0.000 1.142 76 T CB -0.232 68.628 68.868 -0.012 0.000 0.868 76 T HN 0.531 nan 8.240 nan 0.000 0.435 77 R N 1.550 122.050 120.500 -0.001 0.000 2.312 77 R HA 0.577 4.917 4.340 -0.000 0.000 0.311 77 R C -1.111 175.215 176.300 0.042 0.000 1.004 77 R CA -0.619 55.488 56.100 0.013 0.000 0.902 77 R CB 0.569 30.869 30.300 0.000 0.000 1.073 77 R HN -0.090 nan 8.270 nan 0.000 0.457 78 T N 3.409 117.994 114.554 0.052 0.000 2.749 78 T HA 0.117 4.467 4.350 -0.000 0.000 0.295 78 T C -1.266 173.525 174.700 0.153 0.000 0.936 78 T CA -0.038 62.108 62.100 0.076 0.000 1.060 78 T CB 0.162 69.058 68.868 0.047 0.000 0.904 78 T HN 0.461 nan 8.240 nan 0.000 0.500 79 Y N 5.021 125.317 120.300 -0.007 0.000 2.338 79 Y HA 0.483 5.033 4.550 -0.000 0.000 0.333 79 Y C 0.402 176.300 175.900 -0.004 0.000 0.968 79 Y CA -1.552 56.545 58.100 -0.006 0.000 1.123 79 Y CB 0.508 38.963 38.460 -0.007 0.000 1.165 79 Y HN 0.652 nan 8.280 nan 0.000 0.452 80 R N 0.000 120.389 120.500 -0.185 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.922 56.100 -0.297 0.000 0.921 80 R CB 0.000 29.921 30.300 -0.632 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535