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 1xxb_1_D DATA FIRST_RESID 82 DATA SEQUENCE LKNLVLDIDY NDAVVVIHTS PGAAQLIARL LDSLGKAEGI LGTIAGDDTI DATA SEQUENCE FTTPANGFTV KDLYEAILEL F 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 82 L HA 0.000 nan 4.340 nan 0.000 0.000 82 L C 0.000 176.793 176.870 -0.128 0.000 0.000 82 L CA 0.000 54.791 54.840 -0.082 0.000 0.000 82 L CB 0.000 42.017 42.059 -0.069 0.000 0.000 83 K N 0.687 121.008 120.400 -0.133 0.000 2.057 83 K HA -0.051 4.269 4.320 0.000 0.000 0.207 83 K C 1.634 178.154 176.600 -0.133 0.000 1.049 83 K CA 1.638 57.822 56.287 -0.173 0.000 0.931 83 K CB -0.075 32.344 32.500 -0.135 0.000 0.714 83 K HN 0.594 nan 8.250 nan 0.000 0.440 84 N N 2.041 120.691 118.700 -0.082 0.000 2.519 84 N HA -0.151 4.590 4.740 0.000 0.000 0.186 84 N C 1.632 177.115 175.510 -0.046 0.000 1.062 84 N CA 0.570 53.588 53.050 -0.053 0.000 0.910 84 N CB -0.111 38.355 38.487 -0.034 0.000 0.958 84 N HN 0.198 nan 8.380 nan 0.000 0.445 85 L N 0.689 121.874 121.223 -0.064 0.000 2.005 85 L HA -0.011 4.329 4.340 0.000 0.000 0.207 85 L C 0.902 177.755 176.870 -0.027 0.000 1.072 85 L CA 0.634 55.448 54.840 -0.043 0.000 0.744 85 L CB -0.591 41.436 42.059 -0.053 0.000 0.895 85 L HN -0.043 nan 8.230 nan 0.000 0.433 86 V N 1.571 121.444 119.914 -0.068 0.000 2.485 86 V HA -0.092 4.028 4.120 0.000 0.000 0.287 86 V C 0.994 177.106 176.094 0.031 0.000 1.022 86 V CA 0.185 62.482 62.300 -0.004 0.000 1.067 86 V CB 1.376 33.154 31.823 -0.074 0.000 0.967 86 V HN 0.202 nan 8.190 nan 0.000 0.479 87 L N 3.278 124.555 121.223 0.090 0.000 2.590 87 L HA 0.444 4.784 4.340 0.000 0.000 0.227 87 L C 0.618 177.553 176.870 0.109 0.000 1.099 87 L CA 1.078 55.971 54.840 0.089 0.000 0.872 87 L CB -0.067 42.056 42.059 0.105 0.000 1.088 87 L HN 0.783 nan 8.230 nan 0.000 0.479 88 D N -1.666 118.830 120.400 0.160 0.000 2.798 88 D HA 0.405 5.045 4.640 0.000 0.000 0.265 88 D C -1.405 175.021 176.300 0.210 0.000 1.223 88 D CA -0.345 53.744 54.000 0.148 0.000 0.743 88 D CB 1.935 42.774 40.800 0.065 0.000 1.276 88 D HN -0.253 nan 8.370 nan 0.000 0.421 89 I N 0.958 121.644 120.570 0.193 0.000 2.752 89 I HA 0.432 4.602 4.170 0.000 0.000 0.295 89 I C -0.722 175.577 176.117 0.303 0.000 1.219 89 I CA -0.618 60.832 61.300 0.250 0.000 1.030 89 I CB 2.547 40.666 38.000 0.198 0.000 1.259 89 I HN 0.290 nan 8.210 nan 0.000 0.423 90 D N 2.314 122.880 120.400 0.277 0.000 3.182 90 D HA 0.586 5.227 4.640 0.000 0.000 0.352 90 D C -1.815 174.496 176.300 0.018 0.000 1.421 90 D CA 0.134 54.123 54.000 -0.018 0.000 0.912 90 D CB 1.821 42.535 40.800 -0.142 0.000 1.461 90 D HN 0.464 nan 8.370 nan 0.000 0.548 91 Y N -1.528 118.683 120.300 -0.149 0.000 2.981 91 Y HA 0.586 5.136 4.550 0.000 0.000 0.359 91 Y C -1.433 174.378 175.900 -0.149 0.000 1.359 91 Y CA -0.852 57.164 58.100 -0.140 0.000 1.105 91 Y CB -0.094 38.286 38.460 -0.133 0.000 1.840 91 Y HN 0.601 nan 8.280 nan 0.000 0.426 92 N N -1.943 116.939 118.700 0.303 0.000 3.441 92 N HA 0.162 4.902 4.740 0.000 0.000 0.313 92 N C -1.014 174.552 175.510 0.094 0.000 1.526 92 N CA -0.304 52.848 53.050 0.170 0.000 0.871 92 N CB -0.094 38.402 38.487 0.016 0.000 1.779 92 N HN 0.613 nan 8.380 nan 0.000 0.529 93 D N -0.844 119.580 120.400 0.040 0.000 2.389 93 D HA 0.262 4.902 4.640 0.000 0.000 0.250 93 D C 0.497 176.790 176.300 -0.011 0.000 1.136 93 D CA 1.092 55.098 54.000 0.009 0.000 0.945 93 D CB -0.352 40.452 40.800 0.007 0.000 0.890 93 D HN 0.586 nan 8.370 nan 0.000 0.525 94 A N -1.431 121.374 122.820 -0.025 0.000 1.660 94 A HA 0.218 4.538 4.320 0.000 0.000 0.204 94 A C 0.468 178.014 177.584 -0.064 0.000 1.880 94 A CA 0.496 52.510 52.037 -0.038 0.000 1.437 94 A CB 0.607 19.589 19.000 -0.030 0.000 1.444 94 A HN 0.092 nan 8.150 nan 0.000 0.360 95 V N -2.544 117.302 119.914 -0.113 0.000 3.105 95 V HA 0.875 4.995 4.120 0.000 0.000 0.311 95 V C -0.873 175.159 176.094 -0.104 0.000 1.287 95 V CA -0.828 61.379 62.300 -0.155 0.000 1.066 95 V CB 1.406 33.006 31.823 -0.372 0.000 1.105 95 V HN 0.382 nan 8.190 nan 0.000 0.462 96 V N 0.273 120.138 119.914 -0.083 0.000 2.555 96 V HA 0.660 4.780 4.120 0.000 0.000 0.302 96 V C -0.388 175.694 176.094 -0.019 0.000 1.038 96 V CA -0.540 61.783 62.300 0.039 0.000 0.887 96 V CB 1.467 33.331 31.823 0.069 0.000 0.991 96 V HN 0.727 nan 8.190 nan 0.000 0.434 97 V N 6.063 126.005 119.914 0.046 0.000 2.326 97 V HA 0.468 4.588 4.120 0.000 0.000 0.281 97 V C -0.109 176.146 176.094 0.268 0.000 1.015 97 V CA -0.224 62.148 62.300 0.120 0.000 0.823 97 V CB 1.240 33.122 31.823 0.097 0.000 1.009 97 V HN 0.682 nan 8.190 nan 0.000 0.436 98 I N 4.397 125.137 120.570 0.284 0.000 2.428 98 I HA 0.483 4.653 4.170 0.000 0.000 0.296 98 I C -0.246 176.081 176.117 0.349 0.000 0.985 98 I CA -0.534 60.946 61.300 0.301 0.000 1.260 98 I CB 1.294 39.430 38.000 0.228 0.000 1.389 98 I HN 0.550 nan 8.210 nan 0.000 0.484 99 H N 2.361 121.515 119.070 0.139 0.000 2.621 99 H HA 0.684 5.240 4.556 0.000 0.000 0.360 99 H C -0.115 175.271 175.328 0.096 0.000 1.163 99 H CA -0.561 55.552 56.048 0.109 0.000 1.194 99 H CB 2.028 31.843 29.762 0.088 0.000 1.649 99 H HN 0.685 nan 8.280 nan 0.000 0.532 100 T N -1.601 113.011 114.554 0.097 0.000 2.754 100 T HA 0.542 4.892 4.350 0.000 0.000 0.296 100 T C -0.317 174.408 174.700 0.041 0.000 1.205 100 T CA -1.054 61.088 62.100 0.070 0.000 1.009 100 T CB 0.962 69.858 68.868 0.047 0.000 1.368 100 T HN 0.399 nan 8.240 nan 0.000 0.509 101 S N 2.089 117.805 115.700 0.026 0.000 2.603 101 S HA 0.489 4.959 4.470 0.000 0.000 0.268 101 S C -2.444 172.159 174.600 0.006 0.000 1.317 101 S CA -0.701 57.509 58.200 0.016 0.000 1.012 101 S CB 0.055 63.260 63.200 0.007 0.000 0.926 101 S HN 0.634 nan 8.310 nan 0.000 0.539 102 P HA 0.109 nan 4.420 nan 0.000 0.262 102 P C 0.935 178.232 177.300 -0.006 0.000 1.182 102 P CA 1.185 64.283 63.100 -0.004 0.000 0.761 102 P CB 0.041 31.739 31.700 -0.002 0.000 0.795 103 G N 3.033 111.828 108.800 -0.010 0.000 2.245 103 G HA2 -0.387 3.573 3.960 0.000 0.000 0.264 103 G HA3 -0.387 3.573 3.960 0.000 0.000 0.264 103 G C 1.194 176.091 174.900 -0.005 0.000 0.985 103 G CA 0.501 45.596 45.100 -0.009 0.000 0.625 103 G HN 0.677 nan 8.290 nan 0.000 0.536 104 A N 0.529 123.348 122.820 -0.002 0.000 2.014 104 A HA 0.528 4.848 4.320 0.000 0.000 0.218 104 A C 2.829 180.420 177.584 0.012 0.000 1.163 104 A CA 2.208 54.247 52.037 0.003 0.000 0.652 104 A CB -0.795 18.207 19.000 0.004 0.000 0.808 104 A HN 1.881 nan 8.150 nan 0.000 0.449 105 A N -0.625 122.200 122.820 0.007 0.000 1.954 105 A HA -0.311 4.009 4.320 0.000 0.000 0.222 105 A C 2.081 179.677 177.584 0.020 0.000 1.199 105 A CA 2.077 54.122 52.037 0.013 0.000 0.657 105 A CB -0.485 18.508 19.000 -0.012 0.000 0.823 105 A HN 0.512 nan 8.150 nan 0.000 0.463 106 Q N -0.967 118.840 119.800 0.010 0.000 2.187 106 Q HA 0.073 4.413 4.340 0.000 0.000 0.199 106 Q C 2.192 178.203 176.000 0.019 0.000 0.957 106 Q CA 0.738 56.548 55.803 0.012 0.000 0.857 106 Q CB -0.343 28.397 28.738 0.003 0.000 0.929 106 Q HN 0.750 nan 8.270 nan 0.000 0.453 107 L N 0.214 121.448 121.223 0.018 0.000 1.948 107 L HA -0.195 4.146 4.340 0.000 0.000 0.212 107 L C 2.207 179.100 176.870 0.039 0.000 1.074 107 L CA 0.867 55.719 54.840 0.019 0.000 0.753 107 L CB -0.454 41.611 42.059 0.008 0.000 0.888 107 L HN 0.181 nan 8.230 nan 0.000 0.432 108 I N 0.312 120.914 120.570 0.053 0.000 2.113 108 I HA -0.345 3.825 4.170 0.000 0.000 0.242 108 I C 2.784 178.977 176.117 0.127 0.000 1.064 108 I CA 1.926 63.291 61.300 0.110 0.000 1.320 108 I CB -1.735 36.351 38.000 0.144 0.000 1.028 108 I HN 0.298 nan 8.210 nan 0.000 0.406 109 A N 0.280 123.153 122.820 0.089 0.000 2.019 109 A HA -0.202 4.118 4.320 0.000 0.000 0.219 109 A C 2.488 180.102 177.584 0.050 0.000 1.164 109 A CA 1.172 53.250 52.037 0.068 0.000 0.644 109 A CB -0.612 18.418 19.000 0.050 0.000 0.805 109 A HN 0.303 nan 8.150 nan 0.000 0.449 110 R N -0.682 119.845 120.500 0.044 0.000 2.092 110 R HA -0.113 4.227 4.340 0.000 0.000 0.231 110 R C 2.027 178.350 176.300 0.038 0.000 1.119 110 R CA 1.599 57.718 56.100 0.032 0.000 0.970 110 R CB -0.477 29.837 30.300 0.024 0.000 0.864 110 R HN 0.528 nan 8.270 nan 0.000 0.440 111 L N 1.128 122.387 121.223 0.060 0.000 2.056 111 L HA -0.093 4.247 4.340 0.000 0.000 0.207 111 L C 1.845 178.754 176.870 0.064 0.000 1.078 111 L CA 1.652 56.535 54.840 0.072 0.000 0.749 111 L CB -0.633 41.496 42.059 0.116 0.000 0.901 111 L HN 0.126 nan 8.230 nan 0.000 0.433 112 L N -0.212 121.050 121.223 0.064 0.000 2.551 112 L HA -0.091 4.249 4.340 0.000 0.000 0.228 112 L C 1.636 178.501 176.870 -0.008 0.000 1.153 112 L CA 0.471 55.317 54.840 0.011 0.000 0.851 112 L CB -0.634 41.415 42.059 -0.016 0.000 0.959 112 L HN 0.286 nan 8.230 nan 0.000 0.451 113 D N -1.018 119.386 120.400 0.006 0.000 2.347 113 D HA -0.065 4.575 4.640 0.000 0.000 0.213 113 D C 2.269 178.565 176.300 -0.007 0.000 0.985 113 D CA 1.074 55.072 54.000 -0.003 0.000 0.879 113 D CB 0.366 41.169 40.800 0.005 0.000 0.919 113 D HN 0.355 nan 8.370 nan 0.000 0.526 114 S N 0.261 115.960 115.700 -0.002 0.000 2.371 114 S HA -0.079 4.391 4.470 0.000 0.000 0.224 114 S C 2.231 176.822 174.600 -0.015 0.000 1.029 114 S CA 0.314 58.512 58.200 -0.003 0.000 0.978 114 S CB -0.586 62.617 63.200 0.005 0.000 0.833 114 S HN 0.180 nan 8.310 nan 0.000 0.466 115 L N 1.681 122.889 121.223 -0.026 0.000 1.957 115 L HA 0.038 4.379 4.340 0.000 0.000 0.228 115 L C 1.835 178.675 176.870 -0.050 0.000 1.086 115 L CA 1.654 56.467 54.840 -0.045 0.000 0.796 115 L CB -1.898 40.116 42.059 -0.074 0.000 0.900 115 L HN 0.775 nan 8.230 nan 0.000 0.439 116 G N -1.694 107.069 108.800 -0.061 0.000 2.661 116 G HA2 -0.205 3.755 3.960 0.000 0.000 0.685 116 G HA3 -0.205 3.755 3.960 0.000 0.000 0.685 116 G C 0.138 174.984 174.900 -0.091 0.000 1.298 116 G CA -0.002 45.064 45.100 -0.056 0.000 0.855 116 G HN 0.197 nan 8.290 nan 0.000 0.560 117 K N 0.096 120.456 120.400 -0.067 0.000 2.113 117 K HA -0.090 4.230 4.320 0.000 0.000 0.208 117 K C 2.930 179.478 176.600 -0.087 0.000 1.047 117 K CA 2.045 58.287 56.287 -0.076 0.000 0.928 117 K CB -0.257 32.239 32.500 -0.006 0.000 0.716 117 K HN 0.905 nan 8.250 nan 0.000 0.446 118 A N 1.015 123.820 122.820 -0.025 0.000 2.178 118 A HA -0.137 4.183 4.320 0.000 0.000 0.218 118 A C 1.346 178.913 177.584 -0.028 0.000 1.157 118 A CA 1.344 53.402 52.037 0.035 0.000 0.689 118 A CB -0.117 18.906 19.000 0.039 0.000 0.787 118 A HN 0.156 nan 8.150 nan 0.000 0.465 119 E N -1.903 118.193 120.200 -0.174 0.000 2.476 119 E HA 0.353 4.703 4.350 0.000 0.000 0.196 119 E C 1.267 177.525 176.600 -0.570 0.000 1.029 119 E CA 0.723 56.984 56.400 -0.232 0.000 0.896 119 E CB 0.341 29.947 29.700 -0.158 0.000 1.012 119 E HN 0.589 nan 8.360 nan 0.000 0.475 120 G N 0.507 108.667 108.800 -1.067 0.000 2.475 120 G HA2 -0.263 3.697 3.960 0.000 0.000 0.209 120 G HA3 -0.263 3.697 3.960 0.000 0.000 0.209 120 G C 0.392 174.832 174.900 -0.767 0.000 1.127 120 G CA -0.194 43.787 45.100 -1.864 0.000 0.681 120 G HN 0.221 nan 8.290 nan 0.000 0.517 121 I N 2.392 122.711 120.570 -0.418 0.000 2.821 121 I HA 0.026 4.196 4.170 0.000 0.000 0.294 121 I C 1.780 177.818 176.117 -0.132 0.000 1.210 121 I CA 0.312 61.484 61.300 -0.213 0.000 1.430 121 I CB 0.831 38.741 38.000 -0.149 0.000 1.356 121 I HN 0.284 nan 8.210 nan 0.000 0.563 122 L N 5.905 127.083 121.223 -0.076 0.000 2.357 122 L HA 0.299 4.639 4.340 0.000 0.000 0.211 122 L C 0.803 177.663 176.870 -0.017 0.000 1.075 122 L CA 0.759 55.582 54.840 -0.029 0.000 0.830 122 L CB 0.420 42.477 42.059 -0.003 0.000 0.996 122 L HN 0.814 nan 8.230 nan 0.000 0.467 123 G N -1.291 107.499 108.800 -0.017 0.000 2.506 123 G HA2 0.436 4.396 3.960 0.000 0.000 0.292 123 G HA3 0.436 4.396 3.960 0.000 0.000 0.292 123 G C -1.522 173.383 174.900 0.007 0.000 1.425 123 G CA -0.264 44.835 45.100 -0.001 0.000 0.788 123 G HN -0.127 nan 8.290 nan 0.000 0.490 124 T N 0.595 115.161 114.554 0.019 0.000 3.105 124 T HA 0.595 4.946 4.350 0.000 0.000 0.321 124 T C -0.849 173.875 174.700 0.041 0.000 1.135 124 T CA -0.427 61.694 62.100 0.035 0.000 1.053 124 T CB 1.454 70.334 68.868 0.019 0.000 1.133 124 T HN 0.502 nan 8.240 nan 0.000 0.463 125 I N 1.898 122.506 120.570 0.063 0.000 2.785 125 I HA 0.848 5.018 4.170 0.000 0.000 0.302 125 I C -0.481 175.651 176.117 0.025 0.000 1.069 125 I CA -0.973 60.347 61.300 0.033 0.000 1.045 125 I CB 2.030 40.042 38.000 0.020 0.000 1.236 125 I HN 0.855 nan 8.210 nan 0.000 0.429 126 A N 2.835 125.649 122.820 -0.010 0.000 2.488 126 A HA 0.769 5.089 4.320 0.000 0.000 0.298 126 A C -0.157 177.395 177.584 -0.053 0.000 1.044 126 A CA -0.180 51.846 52.037 -0.019 0.000 0.693 126 A CB 1.654 20.657 19.000 0.005 0.000 1.272 126 A HN 0.835 nan 8.150 nan 0.000 0.402 127 G N -0.037 108.715 108.800 -0.080 0.000 3.329 127 G HA2 0.364 4.324 3.960 0.000 0.000 0.180 127 G HA3 0.364 4.324 3.960 0.000 0.000 0.180 127 G C 0.444 175.309 174.900 -0.059 0.000 1.640 127 G CA 0.957 46.005 45.100 -0.086 0.000 1.018 127 G HN 0.628 nan 8.290 nan 0.000 0.581 128 D N -0.906 119.457 120.400 -0.062 0.000 2.338 128 D HA 0.045 4.685 4.640 0.000 0.000 0.208 128 D C 0.961 177.236 176.300 -0.042 0.000 0.997 128 D CA 1.327 55.301 54.000 -0.044 0.000 0.880 128 D CB 0.239 41.016 40.800 -0.039 0.000 0.980 128 D HN 0.331 nan 8.370 nan 0.000 0.509 129 D N -2.177 118.184 120.400 -0.064 0.000 2.523 129 D HA 0.115 4.755 4.640 0.000 0.000 0.269 129 D C -0.664 175.564 176.300 -0.121 0.000 1.374 129 D CA -0.158 53.802 54.000 -0.067 0.000 0.820 129 D CB 0.048 40.814 40.800 -0.056 0.000 1.211 129 D HN -0.106 nan 8.370 nan 0.000 0.502 130 T N 0.416 114.892 114.554 -0.129 0.000 2.921 130 T HA 0.627 4.977 4.350 0.000 0.000 0.297 130 T C -0.491 174.196 174.700 -0.021 0.000 1.013 130 T CA -0.509 61.504 62.100 -0.145 0.000 0.990 130 T CB 1.865 70.592 68.868 -0.234 0.000 1.023 130 T HN -0.062 nan 8.240 nan 0.000 0.447 131 I N 1.785 122.412 120.570 0.096 0.000 2.822 131 I HA 0.664 4.834 4.170 0.000 0.000 0.312 131 I C -0.931 175.404 176.117 0.364 0.000 1.011 131 I CA -0.820 60.569 61.300 0.148 0.000 1.105 131 I CB 1.125 39.205 38.000 0.132 0.000 1.291 131 I HN 0.488 nan 8.210 nan 0.000 0.474 132 F N 1.973 121.935 119.950 0.020 0.000 2.745 132 F HA 0.445 4.972 4.527 0.000 0.000 0.343 132 F C 0.058 175.868 175.800 0.017 0.000 1.196 132 F CA -0.644 57.373 58.000 0.029 0.000 1.021 132 F CB 1.691 40.704 39.000 0.023 0.000 1.297 132 F HN 0.316 nan 8.300 nan 0.000 0.486 133 T N 2.199 116.822 114.554 0.114 0.000 2.932 133 T HA 0.833 5.183 4.350 0.000 0.000 0.289 133 T C -0.772 173.928 174.700 -0.001 0.000 1.039 133 T CA -0.170 61.958 62.100 0.046 0.000 1.024 133 T CB 1.343 70.213 68.868 0.002 0.000 1.090 133 T HN 0.499 nan 8.240 nan 0.000 0.496 134 T N 4.842 119.388 114.554 -0.012 0.000 2.971 134 T HA 0.533 4.883 4.350 0.000 0.000 0.304 134 T C -2.839 171.835 174.700 -0.044 0.000 1.038 134 T CA -0.905 61.180 62.100 -0.025 0.000 1.007 134 T CB 1.995 70.863 68.868 0.001 0.000 1.055 134 T HN 0.498 nan 8.240 nan 0.000 0.451 135 P HA 0.453 nan 4.420 nan 0.000 0.274 135 P C -0.756 176.558 177.300 0.023 0.000 1.231 135 P CA -0.370 62.701 63.100 -0.048 0.000 0.790 135 P CB 0.743 32.451 31.700 0.014 0.000 0.951 136 A N 2.617 125.470 122.820 0.055 0.000 2.239 136 A HA 0.279 4.599 4.320 0.000 0.000 0.303 136 A C 0.454 178.169 177.584 0.218 0.000 1.114 136 A CA -0.643 51.468 52.037 0.124 0.000 0.871 136 A CB -0.311 18.748 19.000 0.099 0.000 1.201 136 A HN 0.530 nan 8.150 nan 0.000 0.506 137 N N 0.336 119.118 118.700 0.136 0.000 2.315 137 N HA 0.259 5.000 4.740 0.000 0.000 0.270 137 N C 0.778 176.338 175.510 0.084 0.000 1.329 137 N CA 1.859 54.962 53.050 0.088 0.000 0.860 137 N CB 0.223 38.740 38.487 0.050 0.000 1.095 137 N HN 1.392 nan 8.380 nan 0.000 0.487 138 G N 1.591 110.390 108.800 -0.001 0.000 2.215 138 G HA2 -0.181 3.779 3.960 0.000 0.000 0.198 138 G HA3 -0.181 3.779 3.960 0.000 0.000 0.198 138 G C -0.632 173.974 174.900 -0.490 0.000 1.047 138 G CA -0.581 44.393 45.100 -0.209 0.000 0.747 138 G HN 0.465 nan 8.290 nan 0.000 0.495 139 F N -0.673 119.257 119.950 -0.032 0.000 2.665 139 F HA 0.579 5.106 4.527 0.000 0.000 0.308 139 F C 0.294 176.059 175.800 -0.057 0.000 1.112 139 F CA -0.478 57.496 58.000 -0.042 0.000 0.972 139 F CB 1.809 40.784 39.000 -0.041 0.000 1.295 139 F HN 0.079 nan 8.300 nan 0.000 0.440 140 T N 1.774 116.409 114.554 0.136 0.000 2.902 140 T HA 0.368 4.718 4.350 0.000 0.000 0.283 140 T C 1.092 175.762 174.700 -0.050 0.000 1.009 140 T CA -0.667 61.438 62.100 0.008 0.000 1.051 140 T CB 2.001 70.845 68.868 -0.040 0.000 0.999 140 T HN 0.365 nan 8.240 nan 0.000 0.474 141 V N 2.668 122.491 119.914 -0.150 0.000 2.255 141 V HA -0.250 3.870 4.120 0.000 0.000 0.247 141 V C 2.712 178.513 176.094 -0.488 0.000 1.051 141 V CA 2.063 64.201 62.300 -0.270 0.000 1.018 141 V CB -0.805 30.836 31.823 -0.303 0.000 0.641 141 V HN 0.945 nan 8.190 nan 0.000 0.445 142 K N 0.267 120.245 120.400 -0.703 0.000 2.032 142 K HA -0.259 4.061 4.320 0.000 0.000 0.209 142 K C 1.690 178.199 176.600 -0.151 0.000 1.048 142 K CA 2.178 58.036 56.287 -0.716 0.000 0.927 142 K CB -0.736 31.518 32.500 -0.409 0.000 0.712 142 K HN 0.377 nan 8.250 nan 0.000 0.441 143 D N 1.515 121.865 120.400 -0.083 0.000 2.103 143 D HA -0.193 4.447 4.640 0.000 0.000 0.190 143 D C 2.061 178.369 176.300 0.014 0.000 0.997 143 D CA 1.148 55.160 54.000 0.020 0.000 0.833 143 D CB -0.500 40.352 40.800 0.088 0.000 0.961 143 D HN 0.136 nan 8.370 nan 0.000 0.447 144 L N -0.121 121.087 121.223 -0.027 0.000 2.043 144 L HA -0.226 4.115 4.340 0.000 0.000 0.212 144 L C 2.352 179.199 176.870 -0.038 0.000 1.075 144 L CA 1.398 56.197 54.840 -0.069 0.000 0.752 144 L CB -0.563 41.439 42.059 -0.095 0.000 0.891 144 L HN 0.111 nan 8.230 nan 0.000 0.432 145 Y N 0.217 120.438 120.300 -0.130 0.000 2.224 145 Y HA -0.255 4.295 4.550 0.000 0.000 0.289 145 Y C 2.291 178.184 175.900 -0.013 0.000 1.146 145 Y CA 2.052 60.137 58.100 -0.025 0.000 1.182 145 Y CB -0.090 38.450 38.460 0.134 0.000 0.983 145 Y HN 0.343 nan 8.280 nan 0.000 0.524 146 E N 0.040 120.260 120.200 0.032 0.000 2.072 146 E HA -0.118 4.232 4.350 0.000 0.000 0.190 146 E C 2.432 178.967 176.600 -0.107 0.000 0.982 146 E CA 0.847 57.220 56.400 -0.045 0.000 0.803 146 E CB -0.339 29.399 29.700 0.062 0.000 0.755 146 E HN 0.544 nan 8.360 nan 0.000 0.453 147 A N 1.436 124.205 122.820 -0.085 0.000 1.883 147 A HA -0.212 4.108 4.320 0.000 0.000 0.217 147 A C 2.216 179.703 177.584 -0.162 0.000 1.186 147 A CA 1.304 53.281 52.037 -0.100 0.000 0.624 147 A CB -0.732 18.205 19.000 -0.104 0.000 0.822 147 A HN 0.152 nan 8.150 nan 0.000 0.444 148 I N -0.365 120.055 120.570 -0.249 0.000 2.226 148 I HA -0.259 3.911 4.170 0.000 0.000 0.245 148 I C 2.244 178.123 176.117 -0.397 0.000 1.100 148 I CA 1.125 62.175 61.300 -0.417 0.000 1.374 148 I CB -0.329 37.335 38.000 -0.561 0.000 1.057 148 I HN 0.288 nan 8.210 nan 0.000 0.413 149 L N 0.330 121.355 121.223 -0.330 0.000 2.261 149 L HA -0.221 4.119 4.340 0.000 0.000 0.216 149 L C 2.442 179.287 176.870 -0.043 0.000 1.114 149 L CA 0.957 55.690 54.840 -0.178 0.000 0.777 149 L CB -0.424 41.475 42.059 -0.266 0.000 0.910 149 L HN 0.270 nan 8.230 nan 0.000 0.440 150 E N 1.011 121.174 120.200 -0.062 0.000 2.028 150 E HA -0.164 4.187 4.350 0.000 0.000 0.190 150 E C 1.468 178.084 176.600 0.027 0.000 0.984 150 E CA 0.820 57.212 56.400 -0.014 0.000 0.800 150 E CB -0.021 29.663 29.700 -0.026 0.000 0.758 150 E HN 0.432 nan 8.360 nan 0.000 0.448 151 L N 0.276 121.513 121.223 0.023 0.000 3.035 151 L HA 0.425 4.765 4.340 0.000 0.000 0.232 151 L C -0.991 176.066 176.870 0.313 0.000 1.341 151 L CA -0.248 54.650 54.840 0.095 0.000 1.177 151 L CB -0.121 41.964 42.059 0.043 0.000 1.555 151 L HN -0.115 nan 8.230 nan 0.000 0.473 152 F N 0.000 119.926 119.950 -0.040 0.000 0.000 152 F HA 0.000 4.527 4.527 0.000 0.000 0.000 152 F CA 0.000 57.978 58.000 -0.037 0.000 0.000 152 F CB 0.000 38.968 39.000 -0.054 0.000 0.000 152 F HN 0.000 nan 8.300 nan 0.000 0.000