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 3cxh_1_Q DATA FIRST_RESID 74 DATA SEQUENCE VTDQLEDLRE HFKNTEEGKA LVHHYEEcAE RVKIQQQQPG YADLEHKEDc DATA SEQUENCE VEEFFHLQHY LDTATAPRLF DKLK 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 74 V HA 0.000 nan 4.120 nan 0.000 0.000 74 V C 0.000 176.094 176.094 -0.000 0.000 0.000 74 V CA 0.000 62.298 62.300 -0.003 0.000 0.000 74 V CB 0.000 31.819 31.823 -0.006 0.000 0.000 75 T N 1.315 115.871 114.554 0.003 0.000 2.899 75 T HA 0.407 4.757 4.350 0.000 0.000 0.284 75 T C -0.010 174.694 174.700 0.008 0.000 1.004 75 T CA -0.090 62.014 62.100 0.007 0.000 1.043 75 T CB 1.334 70.209 68.868 0.010 0.000 1.013 75 T HN 0.939 nan 8.240 nan 0.000 0.518 76 D N 2.381 122.787 120.400 0.011 0.000 2.502 76 D HA 0.033 4.674 4.640 0.000 0.000 0.249 76 D C 1.157 177.469 176.300 0.020 0.000 1.188 76 D CA 0.483 54.491 54.000 0.014 0.000 0.890 76 D CB 0.815 41.626 40.800 0.019 0.000 1.140 76 D HN 0.499 nan 8.370 nan 0.000 0.505 77 Q N 2.483 122.293 119.800 0.017 0.000 2.135 77 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 77 Q C 1.661 177.687 176.000 0.042 0.000 0.981 77 Q CA 0.997 56.815 55.803 0.025 0.000 0.856 77 Q CB -0.207 28.543 28.738 0.019 0.000 0.902 77 Q HN 0.615 nan 8.270 nan 0.000 0.425 78 L N 0.704 121.954 121.223 0.046 0.000 2.044 78 L HA -0.104 4.236 4.340 0.000 0.000 0.205 78 L C 1.687 178.591 176.870 0.057 0.000 1.075 78 L CA 1.809 56.682 54.840 0.055 0.000 0.747 78 L CB -0.290 41.801 42.059 0.053 0.000 0.903 78 L HN 0.165 nan 8.230 nan 0.000 0.435 79 E N -0.889 119.341 120.200 0.050 0.000 2.268 79 E HA -0.220 4.131 4.350 0.000 0.000 0.195 79 E C 1.580 178.218 176.600 0.063 0.000 0.995 79 E CA 0.903 57.336 56.400 0.054 0.000 0.836 79 E CB -0.108 29.618 29.700 0.044 0.000 0.763 79 E HN 0.596 nan 8.360 nan 0.000 0.491 80 D N 0.589 121.024 120.400 0.058 0.000 2.123 80 D HA -0.090 4.550 4.640 0.000 0.000 0.200 80 D C 1.995 178.347 176.300 0.086 0.000 0.976 80 D CA 0.662 54.696 54.000 0.057 0.000 0.831 80 D CB 0.238 41.060 40.800 0.036 0.000 0.974 80 D HN 0.173 nan 8.370 nan 0.000 0.469 81 L N 0.392 121.678 121.223 0.105 0.000 2.109 81 L HA -0.035 4.306 4.340 0.000 0.000 0.207 81 L C 2.754 179.798 176.870 0.289 0.000 1.086 81 L CA 0.631 55.585 54.840 0.190 0.000 0.760 81 L CB -0.134 42.029 42.059 0.174 0.000 0.910 81 L HN -0.105 nan 8.230 nan 0.000 0.437 82 R N -0.425 120.182 120.500 0.179 0.000 2.115 82 R HA -0.177 4.164 4.340 0.000 0.000 0.230 82 R C 2.122 178.524 176.300 0.170 0.000 1.111 82 R CA 1.021 57.219 56.100 0.164 0.000 0.976 82 R CB -0.119 30.236 30.300 0.091 0.000 0.870 82 R HN 0.200 nan 8.270 nan 0.000 0.445 83 E N 0.148 120.429 120.200 0.135 0.000 2.046 83 E HA -0.190 4.161 4.350 0.000 0.000 0.190 83 E C 1.742 178.395 176.600 0.088 0.000 0.982 83 E CA 1.462 57.922 56.400 0.100 0.000 0.800 83 E CB -0.174 29.570 29.700 0.074 0.000 0.756 83 E HN 0.393 nan 8.360 nan 0.000 0.449 84 H N -1.264 117.791 119.070 -0.024 0.000 2.319 84 H HA -0.124 4.432 4.556 0.000 0.000 0.299 84 H C 1.537 176.732 175.328 -0.221 0.000 1.092 84 H CA 2.184 58.130 56.048 -0.170 0.000 1.302 84 H CB -0.344 29.233 29.762 -0.309 0.000 1.373 84 H HN 0.216 nan 8.280 nan 0.000 0.497 85 F N 0.289 120.314 119.950 0.125 0.000 2.558 85 F HA 0.090 4.617 4.527 0.000 0.000 0.298 85 F C 2.150 178.043 175.800 0.156 0.000 1.119 85 F CA 0.529 58.593 58.000 0.106 0.000 1.451 85 F CB 0.116 39.142 39.000 0.044 0.000 1.091 85 F HN 0.086 nan 8.300 nan 0.000 0.563 86 K N -0.116 120.419 120.400 0.224 0.000 2.432 86 K HA -0.037 4.283 4.320 0.000 0.000 0.196 86 K C 1.025 177.676 176.600 0.085 0.000 1.038 86 K CA 0.500 56.891 56.287 0.174 0.000 0.986 86 K CB -0.048 32.526 32.500 0.123 0.000 0.782 86 K HN 0.116 nan 8.250 nan 0.000 0.485 87 N N 0.607 119.308 118.700 0.001 0.000 2.336 87 N HA -0.040 4.700 4.740 0.000 0.000 0.189 87 N C 0.300 175.751 175.510 -0.099 0.000 1.113 87 N CA 0.417 53.421 53.050 -0.077 0.000 0.858 87 N CB 0.325 38.721 38.487 -0.152 0.000 0.970 87 N HN 0.252 nan 8.380 nan 0.000 0.471 88 T N -2.111 112.419 114.554 -0.041 0.000 2.788 88 T HA 0.228 4.579 4.350 0.000 0.000 0.280 88 T C 1.308 175.995 174.700 -0.021 0.000 0.984 88 T CA -0.473 61.616 62.100 -0.019 0.000 0.972 88 T CB 1.633 70.577 68.868 0.126 0.000 1.039 88 T HN -0.214 nan 8.240 nan 0.000 0.530 89 E N 0.353 120.535 120.200 -0.030 0.000 2.049 89 E HA -0.172 4.178 4.350 0.000 0.000 0.198 89 E C 2.002 178.541 176.600 -0.102 0.000 1.007 89 E CA 1.858 58.224 56.400 -0.056 0.000 0.809 89 E CB -0.473 29.202 29.700 -0.042 0.000 0.749 89 E HN 0.913 nan 8.360 nan 0.000 0.450 90 E N -0.204 119.903 120.200 -0.156 0.000 2.085 90 E HA -0.124 4.226 4.350 0.000 0.000 0.194 90 E C 2.037 178.388 176.600 -0.415 0.000 0.994 90 E CA 1.691 57.880 56.400 -0.353 0.000 0.801 90 E CB -0.748 28.589 29.700 -0.605 0.000 0.743 90 E HN 0.252 nan 8.360 nan 0.000 0.453 91 G N 0.685 109.320 108.800 -0.276 0.000 2.459 91 G HA2 -0.313 3.648 3.960 0.000 0.000 0.217 91 G HA3 -0.313 3.648 3.960 0.000 0.000 0.217 91 G C 1.485 176.381 174.900 -0.006 0.000 1.183 91 G CA 1.098 46.188 45.100 -0.016 0.000 0.776 91 G HN 0.265 nan 8.290 nan 0.000 0.552 92 K N 0.666 121.052 120.400 -0.023 0.000 2.103 92 K HA -0.020 4.301 4.320 0.000 0.000 0.207 92 K C 2.914 179.483 176.600 -0.051 0.000 1.048 92 K CA 1.041 57.315 56.287 -0.022 0.000 0.930 92 K CB -0.232 32.241 32.500 -0.044 0.000 0.716 92 K HN 0.288 nan 8.250 nan 0.000 0.444 93 A N 1.121 123.874 122.820 -0.112 0.000 1.898 93 A HA -0.138 4.183 4.320 0.000 0.000 0.216 93 A C 2.015 179.445 177.584 -0.256 0.000 1.181 93 A CA 1.191 53.106 52.037 -0.203 0.000 0.620 93 A CB -0.365 18.541 19.000 -0.156 0.000 0.819 93 A HN 0.076 nan 8.150 nan 0.000 0.442 94 L N -0.176 121.000 121.223 -0.078 0.000 2.056 94 L HA -0.114 4.226 4.340 0.000 0.000 0.207 94 L C 2.792 179.747 176.870 0.142 0.000 1.078 94 L CA 1.972 56.855 54.840 0.073 0.000 0.749 94 L CB -1.009 41.103 42.059 0.088 0.000 0.901 94 L HN 0.418 nan 8.230 nan 0.000 0.433 95 V N -1.826 118.164 119.914 0.125 0.000 2.626 95 V HA -0.259 3.861 4.120 0.000 0.000 0.252 95 V C 2.481 178.698 176.094 0.204 0.000 1.067 95 V CA 1.756 64.178 62.300 0.204 0.000 1.081 95 V CB -0.793 31.131 31.823 0.169 0.000 0.686 95 V HN 0.636 nan 8.190 nan 0.000 0.468 96 H N -0.467 118.599 119.070 -0.007 0.000 2.321 96 H HA -0.185 4.371 4.556 0.000 0.000 0.300 96 H C 2.349 177.688 175.328 0.018 0.000 1.087 96 H CA 2.227 58.245 56.048 -0.050 0.000 1.319 96 H CB -0.202 29.450 29.762 -0.183 0.000 1.379 96 H HN 0.592 nan 8.280 nan 0.000 0.501 97 H N -0.599 118.479 119.070 0.013 0.000 2.387 97 H HA -0.160 4.396 4.556 0.000 0.000 0.299 97 H C 2.148 177.477 175.328 0.002 0.000 1.090 97 H CA 1.467 57.497 56.048 -0.029 0.000 1.332 97 H CB -0.901 28.918 29.762 0.095 0.000 1.386 97 H HN 0.503 nan 8.280 nan 0.000 0.516 98 Y N 1.759 122.143 120.300 0.139 0.000 2.200 98 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 98 Y C 2.438 178.373 175.900 0.060 0.000 1.137 98 Y CA 1.583 59.759 58.100 0.127 0.000 1.163 98 Y CB -0.001 38.569 38.460 0.183 0.000 0.988 98 Y HN 0.020 nan 8.280 nan 0.000 0.518 99 E N 0.629 120.780 120.200 -0.081 0.000 2.077 99 E HA -0.221 4.129 4.350 0.000 0.000 0.193 99 E C 2.214 178.682 176.600 -0.219 0.000 0.989 99 E CA 1.620 57.931 56.400 -0.149 0.000 0.800 99 E CB -0.283 29.417 29.700 0.001 0.000 0.746 99 E HN 0.657 nan 8.360 nan 0.000 0.452 100 E N -0.686 119.373 120.200 -0.235 0.000 2.110 100 E HA -0.214 4.136 4.350 0.000 0.000 0.193 100 E C 2.050 178.551 176.600 -0.165 0.000 0.988 100 E CA 1.163 57.444 56.400 -0.198 0.000 0.804 100 E CB -0.180 29.390 29.700 -0.215 0.000 0.745 100 E HN 0.391 nan 8.360 nan 0.000 0.458 101 c N 0.148 118.630 118.600 -0.195 0.000 2.453 101 c HA 0.037 4.607 4.570 0.000 0.000 0.277 101 c C 2.885 176.834 174.090 -0.236 0.000 1.262 101 c CA 1.206 57.425 56.329 -0.183 0.000 1.718 101 c CB -1.057 41.353 42.510 -0.165 0.000 2.031 101 c HN 0.572 nan 8.230 nan 0.000 0.480 102 A N -0.079 122.505 122.820 -0.394 0.000 1.908 102 A HA -0.251 4.069 4.320 0.000 0.000 0.218 102 A C 2.197 179.674 177.584 -0.179 0.000 1.181 102 A CA 2.124 53.962 52.037 -0.331 0.000 0.627 102 A CB -0.890 17.855 19.000 -0.423 0.000 0.818 102 A HN 0.824 nan 8.150 nan 0.000 0.445 103 E N -0.500 119.607 120.200 -0.154 0.000 2.028 103 E HA -0.225 4.125 4.350 0.000 0.000 0.191 103 E C 2.313 178.858 176.600 -0.091 0.000 0.988 103 E CA 1.088 57.427 56.400 -0.101 0.000 0.799 103 E CB -0.194 29.457 29.700 -0.081 0.000 0.755 103 E HN 0.582 nan 8.360 nan 0.000 0.447 104 R N 0.199 120.644 120.500 -0.091 0.000 2.117 104 R HA -0.153 4.187 4.340 0.000 0.000 0.243 104 R C 2.194 178.450 176.300 -0.074 0.000 1.143 104 R CA 1.531 57.589 56.100 -0.070 0.000 0.968 104 R CB -0.128 30.136 30.300 -0.060 0.000 0.863 104 R HN 0.126 nan 8.270 nan 0.000 0.444 105 V N 0.984 120.845 119.914 -0.088 0.000 2.379 105 V HA -0.200 3.920 4.120 0.000 0.000 0.245 105 V C 2.391 178.401 176.094 -0.141 0.000 1.044 105 V CA 1.979 64.226 62.300 -0.089 0.000 1.036 105 V CB -0.483 31.297 31.823 -0.072 0.000 0.664 105 V HN 0.391 nan 8.190 nan 0.000 0.453 106 K N 0.235 120.560 120.400 -0.125 0.000 2.032 106 K HA -0.180 4.140 4.320 0.000 0.000 0.209 106 K C 2.023 178.534 176.600 -0.149 0.000 1.048 106 K CA 1.894 58.103 56.287 -0.131 0.000 0.927 106 K CB -0.283 32.162 32.500 -0.092 0.000 0.712 106 K HN 0.421 nan 8.250 nan 0.000 0.441 107 I N 0.902 121.402 120.570 -0.117 0.000 2.361 107 I HA -0.274 3.896 4.170 0.000 0.000 0.251 107 I C 2.334 178.373 176.117 -0.130 0.000 1.133 107 I CA 1.186 62.425 61.300 -0.101 0.000 1.413 107 I CB -0.192 37.768 38.000 -0.066 0.000 1.073 107 I HN 0.321 nan 8.210 nan 0.000 0.424 108 Q N 0.260 119.961 119.800 -0.165 0.000 2.123 108 Q HA -0.206 4.134 4.340 0.000 0.000 0.199 108 Q C 2.173 177.882 176.000 -0.486 0.000 0.966 108 Q CA 1.140 56.829 55.803 -0.190 0.000 0.845 108 Q CB -0.063 28.620 28.738 -0.092 0.000 0.907 108 Q HN 0.591 nan 8.270 nan 0.000 0.439 109 Q N 0.241 119.621 119.800 -0.699 0.000 2.230 109 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 109 Q C 1.903 177.672 176.000 -0.385 0.000 0.963 109 Q CA 0.902 56.153 55.803 -0.920 0.000 0.866 109 Q CB 0.093 28.457 28.738 -0.624 0.000 0.931 109 Q HN 0.449 nan 8.270 nan 0.000 0.452 110 Q N 0.478 120.139 119.800 -0.232 0.000 2.187 110 Q HA -0.046 4.294 4.340 0.000 0.000 0.199 110 Q C 0.297 176.255 176.000 -0.070 0.000 0.957 110 Q CA 0.421 56.154 55.803 -0.116 0.000 0.857 110 Q CB 0.199 28.885 28.738 -0.087 0.000 0.929 110 Q HN 0.408 nan 8.270 nan 0.000 0.453 111 Q N 2.341 122.099 119.800 -0.070 0.000 2.361 111 Q HA 0.068 4.408 4.340 0.000 0.000 0.276 111 Q C -2.156 173.860 176.000 0.026 0.000 1.022 111 Q CA -1.261 54.533 55.803 -0.015 0.000 0.898 111 Q CB 0.170 28.907 28.738 -0.001 0.000 1.246 111 Q HN 0.133 nan 8.270 nan 0.000 0.410 112 P HA 0.012 nan 4.420 nan 0.000 0.271 112 P C 0.307 177.644 177.300 0.062 0.000 1.216 112 P CA 0.441 63.566 63.100 0.043 0.000 0.771 112 P CB 0.916 32.631 31.700 0.025 0.000 0.864 113 G N 2.115 110.958 108.800 0.073 0.000 2.179 113 G HA2 -0.351 3.609 3.960 0.000 0.000 0.220 113 G HA3 -0.351 3.609 3.960 0.000 0.000 0.220 113 G C 0.681 175.637 174.900 0.092 0.000 0.990 113 G CA 0.249 45.388 45.100 0.064 0.000 0.646 113 G HN 0.545 nan 8.290 nan 0.000 0.517 114 Y N 1.473 121.770 120.300 -0.006 0.000 2.097 114 Y HA 0.003 4.553 4.550 0.000 0.000 0.282 114 Y C 2.995 178.890 175.900 -0.010 0.000 1.152 114 Y CA 2.848 60.944 58.100 -0.006 0.000 1.136 114 Y CB -0.362 38.094 38.460 -0.007 0.000 0.975 114 Y HN 0.510 nan 8.280 nan 0.000 0.498 115 A N -0.467 122.357 122.820 0.005 0.000 2.009 115 A HA -0.232 4.088 4.320 0.000 0.000 0.222 115 A C 0.630 178.128 177.584 -0.144 0.000 1.175 115 A CA 2.141 54.127 52.037 -0.085 0.000 0.651 115 A CB -0.548 18.452 19.000 -0.000 0.000 0.815 115 A HN 0.551 nan 8.150 nan 0.000 0.459 116 D N -1.120 119.211 120.400 -0.114 0.000 2.456 116 D HA 0.512 5.152 4.640 0.000 0.000 0.287 116 D C 0.112 176.343 176.300 -0.114 0.000 1.186 116 D CA -0.094 53.840 54.000 -0.109 0.000 0.916 116 D CB 0.966 41.727 40.800 -0.064 0.000 1.029 116 D HN 0.316 nan 8.370 nan 0.000 0.498 117 L N 0.541 121.661 121.223 -0.172 0.000 3.017 117 L HA -0.030 4.311 4.340 0.000 0.000 0.265 117 L C 0.549 177.305 176.870 -0.190 0.000 1.128 117 L CA -0.125 54.633 54.840 -0.137 0.000 0.984 117 L CB 0.467 42.450 42.059 -0.126 0.000 1.464 117 L HN 0.075 nan 8.230 nan 0.000 0.556 118 E N -0.402 119.653 120.200 -0.242 0.000 2.670 118 E HA -0.329 4.021 4.350 0.000 0.000 0.257 118 E C 0.123 176.499 176.600 -0.373 0.000 1.186 118 E CA 1.785 58.005 56.400 -0.300 0.000 0.734 118 E CB -2.522 26.986 29.700 -0.320 0.000 1.325 118 E HN 0.734 nan 8.360 nan 0.000 0.426 119 H N -1.021 117.999 119.070 -0.083 0.000 3.074 119 H HA 0.224 4.780 4.556 0.000 0.000 0.227 119 H C -0.683 174.619 175.328 -0.043 0.000 1.365 119 H CA -0.913 55.103 56.048 -0.052 0.000 1.078 119 H CB 0.583 30.324 29.762 -0.035 0.000 2.347 119 H HN 0.090 nan 8.280 nan 0.000 0.567 120 K N 1.366 121.780 120.400 0.024 0.000 2.326 120 K HA 0.083 4.403 4.320 0.000 0.000 0.275 120 K C 0.216 176.861 176.600 0.074 0.000 1.018 120 K CA -0.210 56.099 56.287 0.035 0.000 0.962 120 K CB 1.636 34.090 32.500 -0.076 0.000 0.953 120 K HN 0.330 nan 8.250 nan 0.000 0.475 121 E N 2.541 122.802 120.200 0.102 0.000 2.313 121 E HA 0.008 4.359 4.350 0.000 0.000 0.276 121 E C -1.005 175.630 176.600 0.058 0.000 1.031 121 E CA -0.516 55.922 56.400 0.062 0.000 0.857 121 E CB 0.769 30.496 29.700 0.044 0.000 1.040 121 E HN 0.621 nan 8.360 nan 0.000 0.408 122 D N 1.252 121.670 120.400 0.029 0.000 2.553 122 D HA 0.312 4.952 4.640 0.000 0.000 0.249 122 D C -0.723 175.588 176.300 0.018 0.000 1.062 122 D CA -0.719 53.295 54.000 0.025 0.000 1.085 122 D CB 1.201 42.010 40.800 0.016 0.000 1.350 122 D HN 0.322 nan 8.370 nan 0.000 0.575 123 c N 0.811 119.441 118.600 0.051 0.000 2.741 123 c HA 0.291 4.861 4.570 0.000 0.000 0.267 123 c C 1.770 175.984 174.090 0.206 0.000 1.549 123 c CA -0.508 55.890 56.329 0.113 0.000 1.772 123 c CB -1.004 41.556 42.510 0.084 0.000 2.962 123 c HN 0.548 nan 8.230 nan 0.000 0.514 124 V N 1.164 121.108 119.914 0.050 0.000 2.343 124 V HA -0.228 3.892 4.120 0.000 0.000 0.247 124 V C 2.584 178.577 176.094 -0.168 0.000 1.051 124 V CA 2.332 64.596 62.300 -0.061 0.000 1.036 124 V CB -0.401 31.246 31.823 -0.294 0.000 0.654 124 V HN 0.703 nan 8.190 nan 0.000 0.451 125 E N 0.118 120.201 120.200 -0.194 0.000 2.023 125 E HA -0.293 4.057 4.350 0.000 0.000 0.196 125 E C 2.173 178.616 176.600 -0.262 0.000 1.003 125 E CA 1.872 58.103 56.400 -0.281 0.000 0.809 125 E CB -0.032 29.557 29.700 -0.184 0.000 0.755 125 E HN 0.661 nan 8.360 nan 0.000 0.449 126 E N -0.062 120.156 120.200 0.029 0.000 2.110 126 E HA -0.173 4.178 4.350 0.000 0.000 0.193 126 E C 1.624 178.423 176.600 0.331 0.000 0.988 126 E CA 1.082 57.620 56.400 0.231 0.000 0.804 126 E CB -0.336 29.558 29.700 0.323 0.000 0.745 126 E HN 0.316 nan 8.360 nan 0.000 0.458 127 F N -0.028 120.067 119.950 0.242 0.000 2.146 127 F HA -0.096 4.432 4.527 0.001 0.000 0.298 127 F C 1.722 177.665 175.800 0.238 0.000 1.096 127 F CA 1.269 59.340 58.000 0.119 0.000 1.275 127 F CB -0.376 38.658 39.000 0.057 0.000 1.008 127 F HN 0.007 nan 8.300 nan 0.000 0.480 128 F N -0.429 119.403 119.950 -0.196 0.000 2.171 128 F HA -0.282 4.245 4.527 0.000 0.000 0.300 128 F C 2.671 178.406 175.800 -0.108 0.000 1.090 128 F CA 0.969 58.829 58.000 -0.234 0.000 1.293 128 F CB -0.445 38.467 39.000 -0.146 0.000 1.013 128 F HN 0.056 nan 8.300 nan 0.000 0.486 129 H N -0.076 119.103 119.070 0.182 0.000 2.353 129 H HA -0.169 4.387 4.556 0.001 0.000 0.300 129 H C 2.365 177.769 175.328 0.127 0.000 1.090 129 H CA 1.192 57.331 56.048 0.151 0.000 1.327 129 H CB -0.827 29.024 29.762 0.148 0.000 1.383 129 H HN 0.293 nan 8.280 nan 0.000 0.508 130 L N 0.342 121.667 121.223 0.170 0.000 1.994 130 L HA -0.231 4.109 4.340 0.000 0.000 0.208 130 L C 2.463 179.328 176.870 -0.010 0.000 1.071 130 L CA 1.540 56.435 54.840 0.092 0.000 0.745 130 L CB -0.148 41.915 42.059 0.007 0.000 0.892 130 L HN 0.202 nan 8.230 nan 0.000 0.431 131 Q N -0.691 118.944 119.800 -0.275 0.000 2.135 131 Q HA -0.306 4.035 4.340 0.000 0.000 0.204 131 Q C 2.012 177.909 176.000 -0.172 0.000 0.981 131 Q CA 2.132 57.735 55.803 -0.334 0.000 0.856 131 Q CB -0.309 28.040 28.738 -0.649 0.000 0.902 131 Q HN 0.613 nan 8.270 nan 0.000 0.425 132 H N -1.397 117.587 119.070 -0.143 0.000 2.357 132 H HA -0.150 4.406 4.556 -0.000 0.000 0.301 132 H C 1.600 176.902 175.328 -0.042 0.000 1.082 132 H CA 1.883 57.880 56.048 -0.085 0.000 1.342 132 H CB -0.347 29.417 29.762 0.002 0.000 1.389 132 H HN 0.426 nan 8.280 nan 0.000 0.511 133 Y N 0.676 120.922 120.300 -0.090 0.000 2.145 133 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 133 Y C 2.115 177.891 175.900 -0.206 0.000 1.145 133 Y CA 1.844 59.868 58.100 -0.127 0.000 1.148 133 Y CB -0.637 37.816 38.460 -0.013 0.000 0.981 133 Y HN 0.233 nan 8.280 nan 0.000 0.507 134 L N -0.077 120.935 121.223 -0.351 0.000 2.012 134 L HA -0.251 4.089 4.340 0.000 0.000 0.210 134 L C 2.255 178.855 176.870 -0.451 0.000 1.073 134 L CA 1.657 56.246 54.840 -0.418 0.000 0.748 134 L CB -0.746 41.228 42.059 -0.143 0.000 0.891 134 L HN 0.183 nan 8.230 nan 0.000 0.431 135 D N -0.387 119.794 120.400 -0.365 0.000 2.104 135 D HA -0.162 4.478 4.640 0.000 0.000 0.194 135 D C 2.184 178.237 176.300 -0.412 0.000 0.994 135 D CA 1.835 55.632 54.000 -0.339 0.000 0.830 135 D CB -0.299 40.325 40.800 -0.294 0.000 0.959 135 D HN 0.269 nan 8.370 nan 0.000 0.452 136 T N 0.420 114.664 114.554 -0.517 0.000 2.803 136 T HA -0.114 4.237 4.350 0.000 0.000 0.269 136 T C 1.882 176.293 174.700 -0.482 0.000 1.052 136 T CA 1.490 63.309 62.100 -0.469 0.000 1.136 136 T CB -0.099 68.493 68.868 -0.460 0.000 0.864 136 T HN 0.214 nan 8.240 nan 0.000 0.467 137 A N 1.504 123.901 122.820 -0.705 0.000 1.911 137 A HA 0.022 4.342 4.320 0.000 0.000 0.212 137 A C 2.612 179.754 177.584 -0.736 0.000 1.189 137 A CA 1.570 53.052 52.037 -0.925 0.000 0.639 137 A CB -0.891 17.038 19.000 -1.786 0.000 0.839 137 A HN 0.574 nan 8.150 nan 0.000 0.449 138 T N -2.285 111.924 114.554 -0.575 0.000 2.942 138 T HA 0.164 4.514 4.350 0.000 0.000 0.265 138 T C 1.963 176.544 174.700 -0.198 0.000 1.062 138 T CA 1.395 63.326 62.100 -0.281 0.000 1.139 138 T CB -0.491 68.281 68.868 -0.160 0.000 0.883 138 T HN 0.481 nan 8.240 nan 0.000 0.468 139 A N 3.385 126.060 122.820 -0.243 0.000 1.892 139 A HA -0.008 4.312 4.320 0.000 0.000 0.218 139 A C 0.792 178.241 177.584 -0.225 0.000 1.188 139 A CA 1.565 53.464 52.037 -0.231 0.000 0.631 139 A CB -1.691 17.164 19.000 -0.242 0.000 0.822 139 A HN 0.629 nan 8.150 nan 0.000 0.447 140 P HA 0.002 nan 4.420 nan 0.000 0.245 140 P C 0.848 178.096 177.300 -0.087 0.000 1.212 140 P CA 0.623 63.635 63.100 -0.147 0.000 0.774 140 P CB 0.097 31.718 31.700 -0.131 0.000 0.999 141 R N -1.147 119.312 120.500 -0.068 0.000 2.221 141 R HA 0.150 4.490 4.340 0.000 0.000 0.195 141 R C 2.177 178.507 176.300 0.050 0.000 0.956 141 R CA -0.182 55.917 56.100 -0.001 0.000 1.064 141 R CB -0.889 29.424 30.300 0.023 0.000 1.049 141 R HN 0.031 nan 8.270 nan 0.000 0.534 142 L N 0.888 122.150 121.223 0.064 0.000 2.021 142 L HA -0.168 4.172 4.340 0.000 0.000 0.215 142 L C 1.659 178.713 176.870 0.307 0.000 1.074 142 L CA 1.886 56.827 54.840 0.169 0.000 0.760 142 L CB -0.446 41.730 42.059 0.196 0.000 0.889 142 L HN 0.016 nan 8.230 nan 0.000 0.433 143 F N -0.011 119.924 119.950 -0.026 0.000 2.408 143 F HA -0.131 4.397 4.527 0.001 0.000 0.300 143 F C 2.200 177.989 175.800 -0.018 0.000 1.090 143 F CA 0.774 58.762 58.000 -0.021 0.000 1.427 143 F CB -1.061 37.925 39.000 -0.023 0.000 1.070 143 F HN 0.258 nan 8.300 nan 0.000 0.549 144 D N -0.352 120.138 120.400 0.151 0.000 2.277 144 D HA -0.070 4.570 4.640 0.000 0.000 0.208 144 D C 1.770 178.092 176.300 0.037 0.000 0.962 144 D CA 0.711 54.754 54.000 0.071 0.000 0.865 144 D CB -0.029 40.801 40.800 0.049 0.000 0.939 144 D HN 0.124 nan 8.370 nan 0.000 0.510 145 K N 0.200 120.625 120.400 0.041 0.000 2.437 145 K HA 0.227 4.548 4.320 0.000 0.000 0.198 145 K C 0.313 176.904 176.600 -0.016 0.000 1.024 145 K CA 0.001 56.296 56.287 0.013 0.000 1.148 145 K CB 0.863 33.377 32.500 0.022 0.000 0.860 145 K HN 0.186 nan 8.250 nan 0.000 0.515 146 L N 0.151 121.347 121.223 -0.044 0.000 2.350 146 L HA 0.410 4.750 4.340 0.000 0.000 0.260 146 L C -0.067 176.740 176.870 -0.106 0.000 1.015 146 L CA -1.215 53.561 54.840 -0.105 0.000 0.821 146 L CB 1.661 43.585 42.059 -0.224 0.000 1.370 146 L HN -0.293 nan 8.230 nan 0.000 0.416 147 K N 0.000 120.336 120.400 -0.107 0.000 0.000 147 K HA 0.000 4.320 4.320 0.000 0.000 0.000 147 K CA 0.000 56.235 56.287 -0.086 0.000 0.000 147 K CB 0.000 32.462 32.500 -0.064 0.000 0.000 147 K HN 0.000 nan 8.250 nan 0.000 0.000