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 1xxc_1_E DATA FIRST_RESID 81 DATA SEQUENCE PLKNLVLDID YNDAVVVIHT SPGAAQLIAR LLDSLGKAEG ILGTIAGDDT DATA SEQUENCE IFTTPANGFT VKDLYEAILE LF 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 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P C 0.000 177.262 177.300 -0.063 0.000 0.000 81 P CA 0.000 63.073 63.100 -0.045 0.000 0.000 81 P CB 0.000 31.670 31.700 -0.050 0.000 0.000 82 L N 1.835 123.029 121.223 -0.048 0.000 2.534 82 L HA 0.123 4.463 4.340 0.000 0.000 0.271 82 L C 0.853 177.688 176.870 -0.058 0.000 1.178 82 L CA 0.583 55.392 54.840 -0.053 0.000 0.907 82 L CB 0.470 42.511 42.059 -0.030 0.000 1.164 82 L HN -0.045 nan 8.230 nan 0.000 0.482 83 K N 4.256 124.600 120.400 -0.094 0.000 3.245 83 K HA 0.052 4.372 4.320 0.000 0.000 0.285 83 K C 1.003 177.605 176.600 0.003 0.000 1.156 83 K CA 0.238 56.468 56.287 -0.095 0.000 1.162 83 K CB -0.762 31.579 32.500 -0.265 0.000 1.365 83 K HN 0.672 nan 8.250 nan 0.000 0.316 84 N N -0.467 118.241 118.700 0.014 0.000 2.197 84 N HA -0.023 4.717 4.740 0.000 0.000 0.201 84 N C 0.983 176.522 175.510 0.049 0.000 1.148 84 N CA 0.057 53.129 53.050 0.037 0.000 0.883 84 N CB 0.184 38.685 38.487 0.023 0.000 1.012 84 N HN 0.209 nan 8.380 nan 0.000 0.507 85 L N 0.976 122.224 121.223 0.041 0.000 2.275 85 L HA 0.099 4.439 4.340 0.000 0.000 0.215 85 L C 0.518 177.440 176.870 0.087 0.000 1.119 85 L CA 0.431 55.301 54.840 0.049 0.000 0.790 85 L CB -0.085 41.992 42.059 0.030 0.000 0.919 85 L HN -0.050 nan 8.230 nan 0.000 0.443 86 V N 1.794 121.782 119.914 0.124 0.000 2.370 86 V HA 0.018 4.138 4.120 0.000 0.000 0.257 86 V C 1.333 177.519 176.094 0.153 0.000 1.064 86 V CA 0.041 62.453 62.300 0.186 0.000 0.975 86 V CB 0.942 32.962 31.823 0.329 0.000 1.067 86 V HN 0.262 nan 8.190 nan 0.000 0.485 87 L N 2.750 124.059 121.223 0.142 0.000 2.027 87 L HA 0.057 4.397 4.340 0.000 0.000 0.206 87 L C 0.952 177.897 176.870 0.126 0.000 1.074 87 L CA 1.408 56.321 54.840 0.121 0.000 0.745 87 L CB -0.014 42.120 42.059 0.125 0.000 0.898 87 L HN 0.695 nan 8.230 nan 0.000 0.433 88 D N -1.724 118.778 120.400 0.170 0.000 2.552 88 D HA 0.608 5.248 4.640 0.000 0.000 0.239 88 D C -1.113 175.292 176.300 0.174 0.000 1.139 88 D CA -0.496 53.598 54.000 0.157 0.000 0.914 88 D CB 2.053 42.931 40.800 0.129 0.000 1.461 88 D HN -0.067 nan 8.370 nan 0.000 0.462 89 I N 1.581 122.249 120.570 0.164 0.000 2.649 89 I HA 0.404 4.574 4.170 0.000 0.000 0.289 89 I C -1.307 174.955 176.117 0.241 0.000 1.222 89 I CA -0.606 60.802 61.300 0.180 0.000 1.046 89 I CB 2.060 40.130 38.000 0.116 0.000 1.272 89 I HN 0.450 nan 8.210 nan 0.000 0.425 90 D N 3.780 124.267 120.400 0.146 0.000 2.792 90 D HA 0.635 5.276 4.640 0.000 0.000 0.335 90 D C -1.699 174.553 176.300 -0.080 0.000 1.353 90 D CA -0.015 53.906 54.000 -0.133 0.000 0.839 90 D CB 1.847 42.568 40.800 -0.132 0.000 1.396 90 D HN 0.434 nan 8.370 nan 0.000 0.479 91 Y N -1.448 118.678 120.300 -0.289 0.000 2.914 91 Y HA 0.685 5.235 4.550 0.000 0.000 0.327 91 Y C -1.267 174.525 175.900 -0.179 0.000 1.440 91 Y CA -0.967 57.001 58.100 -0.221 0.000 1.086 91 Y CB 0.454 38.768 38.460 -0.242 0.000 1.544 91 Y HN 0.536 nan 8.280 nan 0.000 0.442 92 N N -1.471 117.365 118.700 0.227 0.000 3.277 92 N HA 0.202 4.942 4.740 0.000 0.000 0.278 92 N C -1.199 174.377 175.510 0.109 0.000 1.544 92 N CA -0.509 52.609 53.050 0.112 0.000 0.869 92 N CB 0.510 38.986 38.487 -0.017 0.000 1.584 92 N HN 0.653 nan 8.380 nan 0.000 0.564 93 D N -0.573 119.853 120.400 0.044 0.000 2.400 93 D HA 0.256 4.896 4.640 0.000 0.000 0.242 93 D C 0.767 177.055 176.300 -0.020 0.000 1.077 93 D CA 1.155 55.163 54.000 0.014 0.000 0.943 93 D CB -0.128 40.676 40.800 0.005 0.000 0.882 93 D HN 0.633 nan 8.370 nan 0.000 0.529 94 A N -0.848 121.946 122.820 -0.042 0.000 1.895 94 A HA 0.437 4.757 4.320 0.000 0.000 0.198 94 A C 0.268 177.782 177.584 -0.117 0.000 1.709 94 A CA 0.319 52.309 52.037 -0.078 0.000 1.194 94 A CB 0.911 19.857 19.000 -0.091 0.000 1.260 94 A HN 0.160 nan 8.150 nan 0.000 0.441 95 V N -2.503 117.322 119.914 -0.149 0.000 3.177 95 V HA 0.610 4.730 4.120 0.000 0.000 0.287 95 V C -0.721 175.297 176.094 -0.127 0.000 1.465 95 V CA -1.054 61.141 62.300 -0.175 0.000 1.020 95 V CB 1.070 32.689 31.823 -0.340 0.000 1.152 95 V HN 0.235 nan 8.190 nan 0.000 0.448 96 V N 1.436 121.311 119.914 -0.066 0.000 2.834 96 V HA 0.676 4.796 4.120 0.000 0.000 0.301 96 V C -0.001 176.099 176.094 0.009 0.000 1.066 96 V CA -0.391 61.925 62.300 0.028 0.000 1.052 96 V CB 1.471 33.332 31.823 0.062 0.000 1.021 96 V HN 0.791 nan 8.190 nan 0.000 0.480 97 V N 5.053 125.009 119.914 0.069 0.000 2.488 97 V HA 0.456 4.576 4.120 0.000 0.000 0.293 97 V C -0.398 175.789 176.094 0.155 0.000 1.027 97 V CA -0.248 62.126 62.300 0.125 0.000 0.862 97 V CB 1.537 33.452 31.823 0.152 0.000 1.008 97 V HN 0.672 nan 8.190 nan 0.000 0.428 98 I N 4.116 124.748 120.570 0.103 0.000 2.385 98 I HA 0.491 4.661 4.170 0.000 0.000 0.294 98 I C -0.467 175.654 176.117 0.006 0.000 0.988 98 I CA -0.525 60.834 61.300 0.098 0.000 1.265 98 I CB 1.227 39.276 38.000 0.081 0.000 1.388 98 I HN 0.572 nan 8.210 nan 0.000 0.480 99 H N 2.858 121.984 119.070 0.094 0.000 2.587 99 H HA 0.426 4.982 4.556 0.000 0.000 0.325 99 H C -0.087 175.289 175.328 0.079 0.000 1.012 99 H CA -0.395 55.700 56.048 0.078 0.000 1.213 99 H CB 1.504 31.304 29.762 0.063 0.000 1.431 99 H HN 0.665 nan 8.280 nan 0.000 0.492 100 T N -0.066 114.558 114.554 0.117 0.000 2.938 100 T HA 0.484 4.834 4.350 0.000 0.000 0.285 100 T C 0.480 175.232 174.700 0.086 0.000 1.028 100 T CA -1.049 61.113 62.100 0.103 0.000 1.005 100 T CB 1.525 70.438 68.868 0.076 0.000 1.157 100 T HN 0.409 nan 8.240 nan 0.000 0.550 101 S N 2.449 118.190 115.700 0.068 0.000 2.579 101 S HA 0.325 4.795 4.470 0.000 0.000 0.275 101 S C -2.248 172.375 174.600 0.039 0.000 1.345 101 S CA -1.101 57.131 58.200 0.052 0.000 1.031 101 S CB -0.120 63.105 63.200 0.041 0.000 0.892 101 S HN 0.668 nan 8.310 nan 0.000 0.529 102 P HA -0.048 nan 4.420 nan 0.000 0.255 102 P C 0.608 177.918 177.300 0.016 0.000 1.151 102 P CA 1.174 64.288 63.100 0.023 0.000 0.767 102 P CB -0.587 31.125 31.700 0.020 0.000 0.736 103 G N 3.135 111.942 108.800 0.011 0.000 2.153 103 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 103 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 103 G C 0.842 175.747 174.900 0.008 0.000 0.994 103 G CA 0.237 45.340 45.100 0.006 0.000 0.698 103 G HN 0.756 nan 8.290 nan 0.000 0.521 104 A N -0.689 122.140 122.820 0.015 0.000 2.169 104 A HA 0.736 5.056 4.320 0.000 0.000 0.210 104 A C 2.561 180.158 177.584 0.021 0.000 1.168 104 A CA 1.598 53.646 52.037 0.018 0.000 0.813 104 A CB -0.390 18.627 19.000 0.028 0.000 0.861 104 A HN 1.723 nan 8.150 nan 0.000 0.481 105 A N 0.227 123.056 122.820 0.016 0.000 1.869 105 A HA -0.314 4.006 4.320 0.000 0.000 0.218 105 A C 2.042 179.636 177.584 0.015 0.000 1.203 105 A CA 2.081 54.126 52.037 0.014 0.000 0.638 105 A CB -0.721 18.271 19.000 -0.013 0.000 0.831 105 A HN 0.547 nan 8.150 nan 0.000 0.450 106 Q N -0.995 118.807 119.800 0.004 0.000 2.234 106 Q HA -0.048 4.292 4.340 0.000 0.000 0.206 106 Q C 2.028 178.032 176.000 0.007 0.000 0.980 106 Q CA 1.120 56.925 55.803 0.003 0.000 0.869 106 Q CB -0.185 28.551 28.738 -0.003 0.000 0.912 106 Q HN 0.723 nan 8.270 nan 0.000 0.436 107 L N -0.361 120.866 121.223 0.007 0.000 2.071 107 L HA -0.129 4.211 4.340 0.000 0.000 0.201 107 L C 1.912 178.784 176.870 0.003 0.000 1.076 107 L CA 0.584 55.424 54.840 0.000 0.000 0.755 107 L CB -0.167 41.888 42.059 -0.006 0.000 0.915 107 L HN 0.305 nan 8.230 nan 0.000 0.445 108 I N 0.707 121.288 120.570 0.018 0.000 2.248 108 I HA -0.278 3.892 4.170 0.000 0.000 0.248 108 I C 2.662 178.822 176.117 0.072 0.000 1.107 108 I CA 1.547 62.869 61.300 0.037 0.000 1.373 108 I CB -1.454 36.613 38.000 0.112 0.000 1.055 108 I HN 0.247 nan 8.210 nan 0.000 0.418 109 A N 0.247 123.105 122.820 0.065 0.000 2.225 109 A HA -0.198 4.122 4.320 0.000 0.000 0.215 109 A C 2.458 180.068 177.584 0.043 0.000 1.164 109 A CA 1.155 53.229 52.037 0.063 0.000 0.710 109 A CB -0.742 18.283 19.000 0.042 0.000 0.780 109 A HN 0.434 nan 8.150 nan 0.000 0.473 110 R N -0.299 120.217 120.500 0.026 0.000 2.100 110 R HA 0.075 4.415 4.340 0.000 0.000 0.220 110 R C 1.615 177.922 176.300 0.012 0.000 1.091 110 R CA 0.812 56.918 56.100 0.011 0.000 0.986 110 R CB -0.261 30.038 30.300 -0.003 0.000 0.888 110 R HN 0.514 nan 8.270 nan 0.000 0.444 111 L N 0.614 121.844 121.223 0.012 0.000 2.005 111 L HA -0.153 4.187 4.340 0.000 0.000 0.207 111 L C 2.148 179.055 176.870 0.061 0.000 1.072 111 L CA 0.839 55.685 54.840 0.011 0.000 0.744 111 L CB -0.607 41.425 42.059 -0.046 0.000 0.895 111 L HN 0.175 nan 8.230 nan 0.000 0.433 112 L N 0.003 121.292 121.223 0.110 0.000 2.261 112 L HA -0.208 4.132 4.340 0.000 0.000 0.216 112 L C 1.890 178.788 176.870 0.047 0.000 1.114 112 L CA 1.513 56.416 54.840 0.105 0.000 0.777 112 L CB -0.938 41.195 42.059 0.122 0.000 0.910 112 L HN 0.214 nan 8.230 nan 0.000 0.440 113 D N -1.647 118.774 120.400 0.035 0.000 2.323 113 D HA -0.028 4.612 4.640 0.000 0.000 0.209 113 D C 2.217 178.521 176.300 0.007 0.000 0.973 113 D CA 0.713 54.722 54.000 0.015 0.000 0.874 113 D CB 0.181 40.989 40.800 0.013 0.000 0.930 113 D HN 0.223 nan 8.370 nan 0.000 0.521 114 S N 0.308 116.015 115.700 0.012 0.000 2.406 114 S HA -0.019 4.451 4.470 0.000 0.000 0.228 114 S C 2.181 176.783 174.600 0.003 0.000 1.020 114 S CA 0.408 58.612 58.200 0.006 0.000 0.965 114 S CB -0.089 63.114 63.200 0.006 0.000 0.798 114 S HN 0.277 nan 8.310 nan 0.000 0.488 115 L N 1.384 122.611 121.223 0.006 0.000 2.046 115 L HA 0.086 4.426 4.340 0.000 0.000 0.208 115 L C 1.660 178.512 176.870 -0.030 0.000 1.077 115 L CA 0.640 55.476 54.840 -0.007 0.000 0.747 115 L CB -2.009 40.046 42.059 -0.006 0.000 0.896 115 L HN 0.504 nan 8.230 nan 0.000 0.432 116 G N 0.344 109.122 108.800 -0.037 0.000 2.907 116 G HA2 -0.338 3.622 3.960 0.000 0.000 0.242 116 G HA3 -0.338 3.622 3.960 0.000 0.000 0.242 116 G C 0.374 175.220 174.900 -0.090 0.000 1.448 116 G CA 0.309 45.380 45.100 -0.049 0.000 0.911 116 G HN 0.277 nan 8.290 nan 0.000 0.553 117 K N 0.171 120.521 120.400 -0.083 0.000 2.442 117 K HA -0.041 4.279 4.320 0.000 0.000 0.200 117 K C 2.864 179.398 176.600 -0.110 0.000 1.045 117 K CA 1.630 57.851 56.287 -0.111 0.000 0.937 117 K CB -0.295 32.170 32.500 -0.058 0.000 0.757 117 K HN 0.705 nan 8.250 nan 0.000 0.474 118 A N 0.996 123.778 122.820 -0.063 0.000 1.898 118 A HA -0.137 4.183 4.320 0.000 0.000 0.216 118 A C 1.454 179.033 177.584 -0.008 0.000 1.181 118 A CA 1.359 53.392 52.037 -0.006 0.000 0.620 118 A CB -0.039 18.967 19.000 0.009 0.000 0.819 118 A HN 0.165 nan 8.150 nan 0.000 0.442 119 E N -1.459 118.672 120.200 -0.115 0.000 2.465 119 E HA 0.373 4.723 4.350 0.000 0.000 0.195 119 E C 0.810 176.991 176.600 -0.699 0.000 1.028 119 E CA 0.595 56.912 56.400 -0.138 0.000 0.899 119 E CB 0.216 29.893 29.700 -0.039 0.000 1.032 119 E HN 0.697 nan 8.360 nan 0.000 0.468 120 G N 0.726 108.835 108.800 -1.151 0.000 2.131 120 G HA2 -0.216 3.744 3.960 0.000 0.000 0.223 120 G HA3 -0.216 3.744 3.960 0.000 0.000 0.223 120 G C 0.068 174.578 174.900 -0.649 0.000 0.990 120 G CA -0.388 43.715 45.100 -1.662 0.000 0.671 120 G HN 0.224 nan 8.290 nan 0.000 0.521 121 I N 1.999 122.338 120.570 -0.385 0.000 2.293 121 I HA 0.142 4.313 4.170 0.000 0.000 0.299 121 I C 1.618 177.646 176.117 -0.148 0.000 1.153 121 I CA -0.143 61.039 61.300 -0.197 0.000 1.302 121 I CB 0.612 38.540 38.000 -0.120 0.000 1.460 121 I HN 0.167 nan 8.210 nan 0.000 0.552 122 L N 5.467 126.614 121.223 -0.127 0.000 2.179 122 L HA 0.200 4.540 4.340 0.000 0.000 0.208 122 L C 0.691 177.534 176.870 -0.044 0.000 1.096 122 L CA 0.957 55.750 54.840 -0.078 0.000 0.779 122 L CB 0.381 42.403 42.059 -0.061 0.000 0.922 122 L HN 0.647 nan 8.230 nan 0.000 0.443 123 G N -1.280 107.499 108.800 -0.035 0.000 2.519 123 G HA2 0.398 4.358 3.960 0.000 0.000 0.292 123 G HA3 0.398 4.358 3.960 0.000 0.000 0.292 123 G C -1.425 173.482 174.900 0.011 0.000 1.507 123 G CA -0.314 44.782 45.100 -0.007 0.000 0.806 123 G HN -0.096 nan 8.290 nan 0.000 0.523 124 T N 1.078 115.648 114.554 0.027 0.000 3.176 124 T HA 0.374 4.724 4.350 0.000 0.000 0.337 124 T C -0.895 173.835 174.700 0.051 0.000 0.957 124 T CA -0.222 61.907 62.100 0.048 0.000 1.092 124 T CB 1.136 70.029 68.868 0.042 0.000 1.018 124 T HN 0.574 nan 8.240 nan 0.000 0.473 125 I N 3.556 124.170 120.570 0.074 0.000 2.331 125 I HA 0.712 4.882 4.170 0.000 0.000 0.292 125 I C 0.450 176.580 176.117 0.022 0.000 0.998 125 I CA -0.152 61.174 61.300 0.042 0.000 1.267 125 I CB 0.642 38.670 38.000 0.046 0.000 1.386 125 I HN 0.755 nan 8.210 nan 0.000 0.476 126 A N 4.552 127.368 122.820 -0.007 0.000 2.298 126 A HA 0.973 5.293 4.320 0.000 0.000 0.302 126 A C 0.219 177.759 177.584 -0.074 0.000 1.177 126 A CA 0.274 52.294 52.037 -0.028 0.000 0.912 126 A CB 0.629 19.623 19.000 -0.010 0.000 1.331 126 A HN 0.860 nan 8.150 nan 0.000 0.504 127 G N -1.910 106.841 108.800 -0.083 0.000 2.791 127 G HA2 0.410 4.370 3.960 0.000 0.000 0.158 127 G HA3 0.410 4.370 3.960 0.000 0.000 0.158 127 G C -0.362 174.495 174.900 -0.072 0.000 1.193 127 G CA 0.573 45.613 45.100 -0.099 0.000 1.032 127 G HN 0.469 nan 8.290 nan 0.000 0.557 128 D N 1.025 121.379 120.400 -0.077 0.000 2.157 128 D HA -0.047 4.593 4.640 0.000 0.000 0.197 128 D C 0.920 177.198 176.300 -0.038 0.000 0.995 128 D CA 2.117 56.088 54.000 -0.049 0.000 0.860 128 D CB -0.295 40.478 40.800 -0.044 0.000 1.016 128 D HN 0.581 nan 8.370 nan 0.000 0.452 129 D N -1.892 118.480 120.400 -0.046 0.000 2.881 129 D HA 0.106 4.746 4.640 0.000 0.000 0.325 129 D C -0.765 175.486 176.300 -0.081 0.000 1.621 129 D CA -0.460 53.522 54.000 -0.031 0.000 0.785 129 D CB -0.257 40.547 40.800 0.006 0.000 1.233 129 D HN 0.198 nan 8.370 nan 0.000 0.447 130 T N -1.310 113.152 114.554 -0.153 0.000 2.848 130 T HA 0.666 5.016 4.350 0.000 0.000 0.285 130 T C -0.556 174.035 174.700 -0.183 0.000 0.995 130 T CA -0.709 61.208 62.100 -0.306 0.000 0.970 130 T CB 1.253 69.883 68.868 -0.397 0.000 0.976 130 T HN 0.165 nan 8.240 nan 0.000 0.441 131 I N 4.019 124.530 120.570 -0.098 0.000 2.362 131 I HA 0.435 4.605 4.170 0.000 0.000 0.289 131 I C -0.895 175.343 176.117 0.202 0.000 0.994 131 I CA -0.903 60.413 61.300 0.028 0.000 1.158 131 I CB 1.294 39.327 38.000 0.055 0.000 1.315 131 I HN 0.548 nan 8.210 nan 0.000 0.451 132 F N 4.186 124.114 119.950 -0.037 0.000 2.415 132 F HA 0.508 5.035 4.527 0.000 0.000 0.348 132 F C 0.527 176.321 175.800 -0.011 0.000 1.119 132 F CA -0.765 57.223 58.000 -0.020 0.000 1.069 132 F CB 1.837 40.828 39.000 -0.016 0.000 1.124 132 F HN 0.241 nan 8.300 nan 0.000 0.472 133 T N 2.395 117.016 114.554 0.113 0.000 2.909 133 T HA 0.591 4.941 4.350 0.000 0.000 0.299 133 T C -0.983 173.706 174.700 -0.018 0.000 1.073 133 T CA -0.279 61.848 62.100 0.046 0.000 0.999 133 T CB 1.642 70.528 68.868 0.031 0.000 1.098 133 T HN 0.661 nan 8.240 nan 0.000 0.477 134 T N 3.859 118.396 114.554 -0.028 0.000 2.903 134 T HA 0.689 5.039 4.350 0.000 0.000 0.299 134 T C -2.921 171.739 174.700 -0.065 0.000 1.093 134 T CA -1.658 60.410 62.100 -0.054 0.000 1.002 134 T CB 1.757 70.597 68.868 -0.048 0.000 1.127 134 T HN 0.368 nan 8.240 nan 0.000 0.488 135 P HA 0.352 nan 4.420 nan 0.000 0.276 135 P C -1.173 176.086 177.300 -0.069 0.000 1.243 135 P CA -0.228 62.826 63.100 -0.077 0.000 0.768 135 P CB 0.482 32.166 31.700 -0.026 0.000 0.856 136 A N 3.966 126.699 122.820 -0.145 0.000 2.462 136 A HA 0.097 4.417 4.320 0.000 0.000 0.243 136 A C 0.643 178.240 177.584 0.021 0.000 1.076 136 A CA -0.102 51.875 52.037 -0.101 0.000 0.773 136 A CB -0.317 18.558 19.000 -0.209 0.000 1.010 136 A HN 0.473 nan 8.150 nan 0.000 0.493 137 N N 0.486 119.210 118.700 0.039 0.000 2.359 137 N HA 0.268 5.008 4.740 0.000 0.000 0.261 137 N C 1.185 176.790 175.510 0.158 0.000 1.267 137 N CA 1.797 54.893 53.050 0.077 0.000 0.864 137 N CB 0.701 39.216 38.487 0.046 0.000 1.063 137 N HN 1.132 nan 8.380 nan 0.000 0.474 138 G N 1.560 110.469 108.800 0.181 0.000 2.481 138 G HA2 -0.195 3.765 3.960 0.000 0.000 0.200 138 G HA3 -0.195 3.765 3.960 0.000 0.000 0.200 138 G C -0.225 174.807 174.900 0.220 0.000 1.012 138 G CA -0.458 44.765 45.100 0.205 0.000 0.676 138 G HN 0.441 nan 8.290 nan 0.000 0.488 139 F N 1.727 121.662 119.950 -0.025 0.000 2.518 139 F HA 0.796 5.323 4.527 0.000 0.000 0.338 139 F C 0.926 176.698 175.800 -0.046 0.000 1.065 139 F CA -0.260 57.719 58.000 -0.034 0.000 1.012 139 F CB 1.422 40.401 39.000 -0.034 0.000 1.297 139 F HN 0.227 nan 8.300 nan 0.000 0.489 140 T N -2.644 111.999 114.554 0.149 0.000 2.942 140 T HA 0.488 4.838 4.350 0.000 0.000 0.289 140 T C 0.575 175.258 174.700 -0.029 0.000 1.044 140 T CA -0.678 61.439 62.100 0.029 0.000 1.023 140 T CB 1.399 70.255 68.868 -0.020 0.000 1.123 140 T HN 0.236 nan 8.240 nan 0.000 0.512 141 V N 1.411 121.261 119.914 -0.106 0.000 2.287 141 V HA -0.122 3.998 4.120 0.000 0.000 0.248 141 V C 2.814 178.654 176.094 -0.423 0.000 1.053 141 V CA 2.247 64.418 62.300 -0.215 0.000 1.027 141 V CB -0.757 30.937 31.823 -0.215 0.000 0.646 141 V HN 1.037 nan 8.190 nan 0.000 0.447 142 K N -0.553 119.574 120.400 -0.455 0.000 2.360 142 K HA -0.188 4.132 4.320 0.000 0.000 0.201 142 K C 1.445 177.933 176.600 -0.187 0.000 1.046 142 K CA 1.434 57.395 56.287 -0.544 0.000 0.945 142 K CB -0.083 32.272 32.500 -0.242 0.000 0.750 142 K HN 0.485 nan 8.250 nan 0.000 0.464 143 D N 0.315 120.664 120.400 -0.085 0.000 2.346 143 D HA -0.071 4.569 4.640 0.000 0.000 0.206 143 D C 1.551 177.900 176.300 0.080 0.000 1.001 143 D CA 0.271 54.282 54.000 0.019 0.000 0.871 143 D CB 0.393 41.213 40.800 0.032 0.000 0.943 143 D HN 0.168 nan 8.370 nan 0.000 0.518 144 L N 0.168 121.413 121.223 0.037 0.000 2.202 144 L HA -0.013 4.327 4.340 0.000 0.000 0.205 144 L C 2.026 178.908 176.870 0.019 0.000 1.083 144 L CA 1.150 56.005 54.840 0.026 0.000 0.790 144 L CB -0.962 41.081 42.059 -0.027 0.000 0.942 144 L HN -0.083 nan 8.230 nan 0.000 0.452 145 Y N 1.152 121.354 120.300 -0.163 0.000 2.030 145 Y HA -0.319 4.231 4.550 0.000 0.000 0.274 145 Y C 2.578 178.452 175.900 -0.042 0.000 1.153 145 Y CA 2.398 60.435 58.100 -0.105 0.000 1.115 145 Y CB -0.590 37.789 38.460 -0.134 0.000 0.969 145 Y HN 0.301 nan 8.280 nan 0.000 0.488 146 E N 0.208 120.329 120.200 -0.132 0.000 2.114 146 E HA -0.258 4.092 4.350 0.000 0.000 0.199 146 E C 2.329 178.818 176.600 -0.185 0.000 1.008 146 E CA 1.790 58.047 56.400 -0.237 0.000 0.810 146 E CB -0.756 28.921 29.700 -0.037 0.000 0.739 146 E HN 0.584 nan 8.360 nan 0.000 0.456 147 A N 0.391 123.164 122.820 -0.079 0.000 1.908 147 A HA -0.190 4.130 4.320 0.000 0.000 0.218 147 A C 2.094 179.645 177.584 -0.054 0.000 1.181 147 A CA 1.503 53.523 52.037 -0.029 0.000 0.627 147 A CB -0.535 18.488 19.000 0.040 0.000 0.818 147 A HN 0.227 nan 8.150 nan 0.000 0.445 148 I N -0.071 120.420 120.570 -0.131 0.000 2.163 148 I HA -0.212 3.958 4.170 0.000 0.000 0.240 148 I C 2.483 178.435 176.117 -0.275 0.000 1.081 148 I CA 1.171 62.337 61.300 -0.225 0.000 1.353 148 I CB -1.607 36.155 38.000 -0.398 0.000 1.054 148 I HN 0.275 nan 8.210 nan 0.000 0.407 149 L N 0.293 121.304 121.223 -0.353 0.000 2.089 149 L HA -0.245 4.095 4.340 0.000 0.000 0.213 149 L C 2.643 179.490 176.870 -0.039 0.000 1.079 149 L CA 1.508 56.191 54.840 -0.261 0.000 0.758 149 L CB -0.596 41.206 42.059 -0.428 0.000 0.891 149 L HN 0.338 nan 8.230 nan 0.000 0.433 150 E N 0.311 120.491 120.200 -0.034 0.000 2.016 150 E HA -0.130 4.220 4.350 0.000 0.000 0.190 150 E C 1.553 178.218 176.600 0.108 0.000 0.985 150 E CA 0.806 57.223 56.400 0.030 0.000 0.802 150 E CB 0.091 29.797 29.700 0.009 0.000 0.762 150 E HN 0.251 nan 8.360 nan 0.000 0.448 151 L N 1.803 123.118 121.223 0.153 0.000 2.933 151 L HA 0.143 4.484 4.340 0.000 0.000 0.258 151 L C -0.154 176.911 176.870 0.326 0.000 1.253 151 L CA 0.727 55.679 54.840 0.187 0.000 1.096 151 L CB -1.700 40.455 42.059 0.159 0.000 1.432 151 L HN -0.004 nan 8.230 nan 0.000 0.418 152 F N 0.000 119.940 119.950 -0.017 0.000 2.286 152 F HA 0.000 4.527 4.527 0.000 0.000 0.279 152 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 152 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 152 F HN 0.000 nan 8.300 nan 0.000 0.574