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 2bn2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMSDLELRQc LPcGPGGKGR cFGPSIccGD ELGcFVGTAE ALRcQEENYL DATA SEQUENCE PSPcQSGQKP cGSGGRcAAA GIccNDEScV TEPEc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 M N 1.303 120.901 119.600 -0.004 0.000 2.065 2 M HA -0.001 4.479 4.480 0.000 0.000 0.259 2 M C 1.437 177.735 176.300 -0.004 0.000 1.071 2 M CA 2.426 57.725 55.300 -0.003 0.000 1.109 2 M CB -1.485 31.113 32.600 -0.003 0.000 1.313 2 M HN 0.953 nan 8.290 nan 0.000 0.408 3 S N -1.435 114.263 115.700 -0.004 0.000 2.751 3 S HA 0.348 4.818 4.470 0.000 0.000 0.310 3 S C 0.289 174.885 174.600 -0.006 0.000 1.128 3 S CA -0.847 57.350 58.200 -0.005 0.000 0.931 3 S CB 1.533 64.731 63.200 -0.004 0.000 1.177 3 S HN 0.195 nan 8.310 nan 0.000 0.530 4 D N 0.167 120.563 120.400 -0.007 0.000 2.363 4 D HA 0.056 4.696 4.640 0.000 0.000 0.226 4 D C 1.433 177.727 176.300 -0.009 0.000 1.020 4 D CA 0.211 54.205 54.000 -0.009 0.000 0.892 4 D CB -0.248 40.547 40.800 -0.009 0.000 0.900 4 D HN 0.354 nan 8.370 nan 0.000 0.531 5 L N 0.781 122.000 121.223 -0.007 0.000 2.201 5 L HA -0.062 4.278 4.340 0.000 0.000 0.212 5 L C 1.253 178.118 176.870 -0.008 0.000 1.105 5 L CA 1.600 56.436 54.840 -0.006 0.000 0.775 5 L CB -0.111 41.946 42.059 -0.004 0.000 0.913 5 L HN -0.110 nan 8.230 nan 0.000 0.440 6 E N -0.981 119.214 120.200 -0.008 0.000 2.451 6 E HA 0.098 4.448 4.350 0.000 0.000 0.194 6 E C -0.201 176.392 176.600 -0.013 0.000 1.027 6 E CA -0.425 55.969 56.400 -0.009 0.000 0.914 6 E CB 0.292 29.988 29.700 -0.007 0.000 1.054 6 E HN 0.150 nan 8.360 nan 0.000 0.461 7 L N 2.178 123.391 121.223 -0.016 0.000 2.453 7 L HA 0.092 4.432 4.340 0.000 0.000 0.272 7 L C 0.479 177.332 176.870 -0.028 0.000 1.182 7 L CA 0.150 54.977 54.840 -0.022 0.000 0.858 7 L CB 0.423 42.467 42.059 -0.026 0.000 1.120 7 L HN 0.069 nan 8.230 nan 0.000 0.474 8 R N 3.787 124.270 120.500 -0.028 0.000 2.582 8 R HA 0.308 4.648 4.340 0.000 0.000 0.271 8 R C -0.425 175.844 176.300 -0.052 0.000 1.078 8 R CA -0.648 55.433 56.100 -0.032 0.000 1.127 8 R CB 0.314 30.599 30.300 -0.024 0.000 1.038 8 R HN 0.540 nan 8.270 nan 0.000 0.500 9 Q N 0.941 120.706 119.800 -0.058 0.000 2.535 9 Q HA 0.096 4.436 4.340 0.000 0.000 0.228 9 Q C 0.016 175.968 176.000 -0.080 0.000 1.062 9 Q CA -0.271 55.476 55.803 -0.092 0.000 0.967 9 Q CB 0.742 29.431 28.738 -0.080 0.000 1.273 9 Q HN 0.639 nan 8.270 nan 0.000 0.554 10 c N 0.209 118.744 118.600 -0.109 0.000 2.411 10 c HA 0.373 4.943 4.570 0.000 0.000 0.358 10 c C 1.028 175.099 174.090 -0.032 0.000 1.349 10 c CA -0.803 55.486 56.329 -0.066 0.000 2.326 10 c CB -0.300 42.163 42.510 -0.079 0.000 2.166 10 c HN 0.660 nan 8.230 nan 0.000 0.609 11 L N 2.846 124.066 121.223 -0.005 0.000 2.536 11 L HA 0.118 4.458 4.340 0.000 0.000 0.294 11 L C -1.737 175.144 176.870 0.018 0.000 1.257 11 L CA -0.547 54.298 54.840 0.009 0.000 0.850 11 L CB -0.215 41.856 42.059 0.020 0.000 1.105 11 L HN 0.460 nan 8.230 nan 0.000 0.517 12 P HA 0.262 nan 4.420 nan 0.000 0.276 12 P C -0.996 176.329 177.300 0.041 0.000 1.261 12 P CA -0.532 62.591 63.100 0.038 0.000 0.800 12 P CB 1.155 32.874 31.700 0.031 0.000 1.066 13 c N -4.105 114.529 118.600 0.055 0.000 3.259 13 c HA 0.868 5.438 4.570 0.000 0.000 0.344 13 c C 0.384 174.498 174.090 0.041 0.000 1.401 13 c CA 0.103 56.457 56.329 0.042 0.000 1.219 13 c CB 0.707 43.255 42.510 0.064 0.000 1.521 13 c HN 1.016 nan 8.230 nan 0.000 0.455 14 G N 0.604 109.389 108.800 -0.024 0.000 2.877 14 G HA2 0.098 4.058 3.960 0.000 0.000 0.279 14 G HA3 0.098 4.058 3.960 0.000 0.000 0.279 14 G C -2.830 172.050 174.900 -0.032 0.000 1.431 14 G CA -0.383 44.670 45.100 -0.079 0.000 0.883 14 G HN 0.969 nan 8.290 nan 0.000 0.547 15 P HA 0.238 nan 4.420 nan 0.000 0.252 15 P C 1.090 178.405 177.300 0.026 0.000 1.147 15 P CA 2.474 65.577 63.100 0.005 0.000 0.779 15 P CB -0.199 31.530 31.700 0.048 0.000 0.733 16 G N 3.678 112.484 108.800 0.010 0.000 2.203 16 G HA2 -0.193 3.767 3.960 0.000 0.000 0.263 16 G HA3 -0.193 3.767 3.960 0.000 0.000 0.263 16 G C 0.858 175.770 174.900 0.021 0.000 1.012 16 G CA 0.494 45.603 45.100 0.015 0.000 0.749 16 G HN 1.004 nan 8.290 nan 0.000 0.512 17 G N -0.945 107.867 108.800 0.021 0.000 2.341 17 G HA2 -0.284 3.676 3.960 0.000 0.000 0.292 17 G HA3 -0.284 3.676 3.960 0.000 0.000 0.292 17 G C 0.985 175.913 174.900 0.046 0.000 1.021 17 G CA 1.242 46.360 45.100 0.029 0.000 0.905 17 G HN 0.748 nan 8.290 nan 0.000 0.508 18 K N -0.093 120.343 120.400 0.060 0.000 2.444 18 K HA 0.208 4.528 4.320 0.000 0.000 0.193 18 K C 1.607 178.266 176.600 0.098 0.000 1.024 18 K CA 0.775 57.104 56.287 0.070 0.000 1.077 18 K CB 0.317 32.858 32.500 0.067 0.000 0.833 18 K HN 0.562 nan 8.250 nan 0.000 0.517 19 G N 0.257 109.130 108.800 0.122 0.000 2.552 19 G HA2 0.575 4.535 3.960 0.000 0.000 0.324 19 G HA3 0.575 4.535 3.960 0.000 0.000 0.324 19 G C -0.970 174.026 174.900 0.161 0.000 1.217 19 G CA -0.359 44.840 45.100 0.167 0.000 0.989 19 G HN -0.021 nan 8.290 nan 0.000 0.490 20 R N -1.689 118.952 120.500 0.236 0.000 2.807 20 R HA 0.503 4.843 4.340 0.000 0.000 0.276 20 R C -0.954 175.494 176.300 0.247 0.000 0.979 20 R CA -0.615 55.586 56.100 0.169 0.000 0.928 20 R CB 1.422 31.767 30.300 0.075 0.000 1.191 20 R HN 0.557 nan 8.270 nan 0.000 0.471 21 c N 3.807 122.472 118.600 0.109 0.000 2.464 21 c HA 0.269 4.839 4.570 0.000 0.000 0.370 21 c C 1.044 175.164 174.090 0.050 0.000 1.267 21 c CA -0.306 56.108 56.329 0.141 0.000 1.781 21 c CB -1.121 41.433 42.510 0.074 0.000 2.431 21 c HN 0.719 nan 8.230 nan 0.000 0.556 22 F N 1.707 121.680 119.950 0.038 0.000 2.619 22 F HA 0.325 4.852 4.527 0.000 0.000 0.293 22 F C 1.612 177.427 175.800 0.026 0.000 1.119 22 F CA 0.793 58.810 58.000 0.028 0.000 1.445 22 F CB -0.206 38.809 39.000 0.025 0.000 1.119 22 F HN 0.741 nan 8.300 nan 0.000 0.573 23 G N -1.184 107.732 108.800 0.194 0.000 2.645 23 G HA2 0.324 4.284 3.960 0.000 0.000 0.292 23 G HA3 0.324 4.284 3.960 0.000 0.000 0.292 23 G C -2.275 172.681 174.900 0.094 0.000 1.415 23 G CA -0.785 44.382 45.100 0.111 0.000 0.785 23 G HN -0.344 nan 8.290 nan 0.000 0.483 24 P HA -0.077 nan 4.420 nan 0.000 0.220 24 P C 1.099 178.441 177.300 0.071 0.000 1.144 24 P CA 2.017 65.155 63.100 0.064 0.000 0.800 24 P CB 0.235 31.962 31.700 0.047 0.000 0.772 25 S N -2.764 112.982 115.700 0.076 0.000 3.031 25 S HA 0.317 4.787 4.470 0.000 0.000 0.253 25 S C 0.107 174.766 174.600 0.099 0.000 0.996 25 S CA -0.550 57.697 58.200 0.078 0.000 1.098 25 S CB -0.688 62.548 63.200 0.061 0.000 1.042 25 S HN -0.069 nan 8.310 nan 0.000 0.593 26 I N 1.873 122.517 120.570 0.123 0.000 2.362 26 I HA 0.430 4.600 4.170 0.000 0.000 0.289 26 I C -0.533 175.707 176.117 0.206 0.000 0.994 26 I CA -0.691 60.694 61.300 0.143 0.000 1.158 26 I CB 1.646 39.724 38.000 0.129 0.000 1.315 26 I HN 0.313 nan 8.210 nan 0.000 0.451 27 c N 7.494 126.229 118.600 0.224 0.000 2.321 27 c HA 0.691 5.262 4.570 0.000 0.000 0.323 27 c C 0.027 174.278 174.090 0.268 0.000 1.191 27 c CA -0.389 56.110 56.329 0.284 0.000 1.455 27 c CB -1.079 41.594 42.510 0.272 0.000 2.083 27 c HN 0.919 nan 8.230 nan 0.000 0.442 28 c N 3.466 122.162 118.600 0.161 0.000 2.486 28 c HA 1.030 5.600 4.570 0.000 0.000 0.348 28 c C 0.563 174.701 174.090 0.081 0.000 1.203 28 c CA -0.133 56.159 56.329 -0.061 0.000 1.911 28 c CB 1.291 43.477 42.510 -0.540 0.000 2.340 28 c HN 1.149 nan 8.230 nan 0.000 0.511 29 G N 0.344 109.143 108.800 -0.001 0.000 2.768 29 G HA2 0.317 4.278 3.960 0.000 0.000 0.297 29 G HA3 0.317 4.278 3.960 0.000 0.000 0.297 29 G C -0.122 174.777 174.900 -0.001 0.000 1.430 29 G CA -0.135 44.999 45.100 0.058 0.000 1.030 29 G HN 0.720 nan 8.290 nan 0.000 0.553 30 D N 0.469 120.881 120.400 0.019 0.000 2.182 30 D HA -0.135 4.506 4.640 0.000 0.000 0.201 30 D C 1.920 178.212 176.300 -0.013 0.000 0.986 30 D CA 1.557 55.554 54.000 -0.004 0.000 0.847 30 D CB 0.411 41.221 40.800 0.016 0.000 0.942 30 D HN 0.735 nan 8.370 nan 0.000 0.467 31 E N -0.520 119.683 120.200 0.005 0.000 2.474 31 E HA -0.042 4.309 4.350 0.000 0.000 0.195 31 E C 1.604 178.203 176.600 -0.001 0.000 1.039 31 E CA -0.093 56.309 56.400 0.003 0.000 0.881 31 E CB 0.299 30.010 29.700 0.019 0.000 0.970 31 E HN 0.184 nan 8.360 nan 0.000 0.486 32 L N 0.445 121.661 121.223 -0.013 0.000 2.467 32 L HA 0.335 4.675 4.340 0.000 0.000 0.213 32 L C 1.116 177.874 176.870 -0.188 0.000 1.053 32 L CA 1.600 56.432 54.840 -0.014 0.000 0.847 32 L CB 0.234 42.349 42.059 0.094 0.000 1.075 32 L HN 0.356 nan 8.230 nan 0.000 0.479 33 G N -1.422 107.248 108.800 -0.217 0.000 2.548 33 G HA2 -0.184 3.776 3.960 0.000 0.000 0.208 33 G HA3 -0.184 3.776 3.960 0.000 0.000 0.208 33 G C -0.787 173.852 174.900 -0.435 0.000 1.308 33 G CA -0.478 44.427 45.100 -0.324 0.000 0.924 33 G HN 0.224 nan 8.290 nan 0.000 0.540 34 c N -0.582 117.727 118.600 -0.485 0.000 2.507 34 c HA 0.773 5.343 4.570 0.000 0.000 0.319 34 c C -0.526 173.264 174.090 -0.500 0.000 1.208 34 c CA -0.534 55.538 56.329 -0.427 0.000 1.619 34 c CB 0.576 42.923 42.510 -0.271 0.000 2.230 34 c HN 0.532 nan 8.230 nan 0.000 0.492 35 F N 2.129 122.059 119.950 -0.033 0.000 2.402 35 F HA 0.493 5.020 4.527 0.000 0.000 0.355 35 F C 0.113 175.909 175.800 -0.007 0.000 1.123 35 F CA -0.678 57.314 58.000 -0.013 0.000 1.021 35 F CB 1.134 40.134 39.000 0.000 0.000 1.160 35 F HN 0.185 nan 8.300 nan 0.000 0.451 36 V N 3.168 123.166 119.914 0.140 0.000 2.257 36 V HA 0.536 4.656 4.120 0.000 0.000 0.269 36 V C 0.637 176.779 176.094 0.080 0.000 1.040 36 V CA -0.208 62.142 62.300 0.084 0.000 0.813 36 V CB 0.520 32.363 31.823 0.034 0.000 1.065 36 V HN 1.072 nan 8.190 nan 0.000 0.457 37 G N 3.547 112.396 108.800 0.083 0.000 2.176 37 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 37 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 37 G C 0.459 175.394 174.900 0.057 0.000 0.979 37 G CA 0.388 45.524 45.100 0.060 0.000 0.641 37 G HN 0.964 nan 8.290 nan 0.000 0.530 38 T N -2.287 112.316 114.554 0.082 0.000 2.732 38 T HA 0.702 5.052 4.350 0.000 0.000 0.287 38 T C 1.874 176.567 174.700 -0.010 0.000 0.993 38 T CA 0.658 62.789 62.100 0.051 0.000 0.966 38 T CB 1.291 70.218 68.868 0.098 0.000 1.047 38 T HN 1.380 nan 8.240 nan 0.000 0.527 39 A N 0.241 123.030 122.820 -0.052 0.000 1.933 39 A HA -0.020 4.301 4.320 0.000 0.000 0.218 39 A C 2.155 179.661 177.584 -0.130 0.000 1.175 39 A CA 1.640 53.632 52.037 -0.076 0.000 0.628 39 A CB -1.171 17.784 19.000 -0.076 0.000 0.814 39 A HN 0.916 nan 8.150 nan 0.000 0.444 40 E N 0.017 120.058 120.200 -0.265 0.000 2.265 40 E HA -0.018 4.332 4.350 0.000 0.000 0.196 40 E C 1.798 178.277 176.600 -0.201 0.000 0.996 40 E CA 1.109 57.276 56.400 -0.387 0.000 0.832 40 E CB -0.302 28.782 29.700 -1.026 0.000 0.756 40 E HN 0.612 nan 8.360 nan 0.000 0.491 41 A N -0.088 122.680 122.820 -0.086 0.000 2.238 41 A HA 0.135 4.456 4.320 0.000 0.000 0.210 41 A C 1.827 179.425 177.584 0.023 0.000 1.179 41 A CA -0.077 51.976 52.037 0.027 0.000 0.827 41 A CB -0.185 18.872 19.000 0.094 0.000 0.856 41 A HN 0.172 nan 8.150 nan 0.000 0.488 42 L N -0.738 120.481 121.223 -0.007 0.000 2.042 42 L HA -0.187 4.154 4.340 0.000 0.000 0.210 42 L C 2.781 179.660 176.870 0.015 0.000 1.076 42 L CA 1.269 56.112 54.840 0.005 0.000 0.749 42 L CB -0.360 41.691 42.059 -0.012 0.000 0.893 42 L HN 0.405 nan 8.230 nan 0.000 0.432 43 R N -0.081 120.420 120.500 0.002 0.000 2.170 43 R HA -0.215 4.125 4.340 0.000 0.000 0.242 43 R C 2.079 178.400 176.300 0.034 0.000 1.145 43 R CA 1.751 57.856 56.100 0.008 0.000 0.984 43 R CB -0.763 29.536 30.300 -0.002 0.000 0.869 43 R HN 0.465 nan 8.270 nan 0.000 0.455 44 c N 0.024 118.654 118.600 0.050 0.000 2.449 44 c HA -0.019 4.552 4.570 0.000 0.000 0.283 44 c C 2.428 176.566 174.090 0.080 0.000 1.453 44 c CA 0.253 56.622 56.329 0.068 0.000 1.779 44 c CB -0.787 41.773 42.510 0.084 0.000 1.779 44 c HN 0.486 nan 8.230 nan 0.000 0.546 45 Q N 1.086 120.938 119.800 0.086 0.000 2.291 45 Q HA -0.132 4.208 4.340 0.000 0.000 0.205 45 Q C 2.019 178.149 176.000 0.217 0.000 0.970 45 Q CA 1.214 57.092 55.803 0.124 0.000 0.876 45 Q CB -0.212 28.597 28.738 0.119 0.000 0.935 45 Q HN 0.690 nan 8.270 nan 0.000 0.455 46 E N -0.487 119.811 120.200 0.162 0.000 2.204 46 E HA -0.214 4.136 4.350 0.000 0.000 0.194 46 E C 1.421 178.173 176.600 0.255 0.000 0.989 46 E CA 0.844 57.353 56.400 0.182 0.000 0.824 46 E CB 0.097 29.811 29.700 0.023 0.000 0.756 46 E HN 0.291 nan 8.360 nan 0.000 0.477 47 E N 0.853 121.143 120.200 0.150 0.000 2.209 47 E HA -0.182 4.168 4.350 0.000 0.000 0.196 47 E C 1.288 177.944 176.600 0.093 0.000 0.993 47 E CA 1.234 57.695 56.400 0.101 0.000 0.819 47 E CB -0.085 29.647 29.700 0.054 0.000 0.745 47 E HN 0.216 nan 8.360 nan 0.000 0.477 48 N N -0.496 118.255 118.700 0.086 0.000 2.512 48 N HA -0.121 4.619 4.740 0.000 0.000 0.183 48 N C 0.619 176.032 175.510 -0.162 0.000 1.073 48 N CA 0.672 53.689 53.050 -0.055 0.000 0.911 48 N CB -0.116 38.293 38.487 -0.130 0.000 0.964 48 N HN 0.372 nan 8.380 nan 0.000 0.447 49 Y N 0.623 120.922 120.300 -0.001 0.000 2.517 49 Y HA 0.216 4.767 4.550 0.000 0.000 0.281 49 Y C 1.015 176.913 175.900 -0.003 0.000 1.125 49 Y CA 0.002 58.101 58.100 -0.002 0.000 1.283 49 Y CB 0.182 38.641 38.460 -0.001 0.000 1.042 49 Y HN -0.089 nan 8.280 nan 0.000 0.547 50 L N 2.954 124.250 121.223 0.122 0.000 2.331 50 L HA 0.177 4.517 4.340 0.000 0.000 0.278 50 L C -1.522 175.365 176.870 0.028 0.000 1.106 50 L CA -1.615 53.265 54.840 0.067 0.000 0.824 50 L CB 0.941 43.031 42.059 0.052 0.000 1.142 50 L HN -0.050 nan 8.230 nan 0.000 0.443 51 P HA 0.025 nan 4.420 nan 0.000 0.255 51 P C -0.115 177.185 177.300 0.001 0.000 1.357 51 P CA 0.241 63.345 63.100 0.007 0.000 0.839 51 P CB 0.390 32.096 31.700 0.010 0.000 1.356 52 S N 1.117 116.817 115.700 0.001 0.000 2.557 52 S HA 0.596 5.066 4.470 0.000 0.000 0.291 52 S C -2.905 171.690 174.600 -0.008 0.000 1.116 52 S CA -1.808 56.390 58.200 -0.003 0.000 0.992 52 S CB 0.909 64.110 63.200 0.000 0.000 1.028 52 S HN -0.211 nan 8.310 nan 0.000 0.484 53 P HA 0.279 nan 4.420 nan 0.000 0.271 53 P C -0.239 177.047 177.300 -0.023 0.000 1.233 53 P CA -0.344 62.746 63.100 -0.017 0.000 0.764 53 P CB -0.383 31.308 31.700 -0.015 0.000 0.825 54 c N 2.068 120.650 118.600 -0.030 0.000 2.595 54 c HA 0.890 5.460 4.570 0.000 0.000 0.338 54 c C -0.662 173.388 174.090 -0.067 0.000 1.219 54 c CA -0.623 55.677 56.329 -0.048 0.000 1.811 54 c CB 1.361 43.840 42.510 -0.053 0.000 2.313 54 c HN 0.544 nan 8.230 nan 0.000 0.499 55 Q N 1.433 121.177 119.800 -0.094 0.000 2.296 55 Q HA 0.513 4.853 4.340 0.000 0.000 0.254 55 Q C -0.954 174.926 176.000 -0.201 0.000 0.936 55 Q CA 0.186 55.913 55.803 -0.127 0.000 0.834 55 Q CB 1.803 30.494 28.738 -0.077 0.000 1.340 55 Q HN 0.972 nan 8.270 nan 0.000 0.428 56 S N 1.683 117.153 115.700 -0.383 0.000 2.652 56 S HA 0.914 5.384 4.470 0.000 0.000 0.270 56 S C -0.181 174.151 174.600 -0.446 0.000 1.243 56 S CA 0.367 58.230 58.200 -0.563 0.000 0.999 56 S CB 1.025 63.528 63.200 -1.162 0.000 0.973 56 S HN 1.288 nan 8.310 nan 0.000 0.544 57 G N 1.037 109.707 108.800 -0.216 0.000 2.755 57 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 57 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 57 G C -0.077 174.836 174.900 0.023 0.000 1.427 57 G CA -0.119 45.006 45.100 0.042 0.000 0.873 57 G HN 0.658 nan 8.290 nan 0.000 0.580 58 Q N -0.190 119.642 119.800 0.054 0.000 2.462 58 Q HA 0.121 4.461 4.340 0.000 0.000 0.224 58 Q C 1.381 177.402 176.000 0.034 0.000 0.911 58 Q CA 0.723 56.544 55.803 0.030 0.000 0.925 58 Q CB 0.600 29.355 28.738 0.027 0.000 1.063 58 Q HN 0.593 nan 8.270 nan 0.000 0.572 59 K N 2.452 122.881 120.400 0.048 0.000 2.264 59 K HA 0.266 4.587 4.320 0.000 0.000 0.277 59 K C -2.622 174.005 176.600 0.044 0.000 1.067 59 K CA -2.171 54.139 56.287 0.038 0.000 0.900 59 K CB 1.066 33.586 32.500 0.033 0.000 1.124 59 K HN -0.223 nan 8.250 nan 0.000 0.469 60 P HA -0.000 nan 4.420 nan 0.000 0.269 60 P C -0.783 176.535 177.300 0.030 0.000 1.217 60 P CA -0.518 62.603 63.100 0.034 0.000 0.783 60 P CB 0.446 32.160 31.700 0.023 0.000 0.898 61 c N -2.018 116.600 118.600 0.030 0.000 3.211 61 c HA 0.779 5.349 4.570 0.000 0.000 0.350 61 c C 0.969 175.071 174.090 0.020 0.000 1.413 61 c CA -0.002 56.339 56.329 0.021 0.000 1.203 61 c CB 0.512 43.032 42.510 0.018 0.000 1.506 61 c HN 0.947 nan 8.230 nan 0.000 0.448 62 G N 1.119 109.926 108.800 0.012 0.000 2.602 62 G HA2 -0.129 3.831 3.960 0.000 0.000 0.317 62 G HA3 -0.129 3.831 3.960 0.000 0.000 0.317 62 G C 0.162 175.070 174.900 0.013 0.000 1.327 62 G CA 0.467 45.573 45.100 0.010 0.000 0.971 62 G HN 2.083 nan 8.290 nan 0.000 0.540 63 S N 1.434 117.143 115.700 0.015 0.000 3.489 63 S HA 0.502 4.972 4.470 0.000 0.000 0.227 63 S C 1.112 175.725 174.600 0.020 0.000 1.360 63 S CA 1.162 59.371 58.200 0.015 0.000 0.934 63 S CB 0.090 63.297 63.200 0.012 0.000 1.410 63 S HN 2.369 nan 8.310 nan 0.000 0.483 64 G N 1.811 110.624 108.800 0.022 0.000 2.147 64 G HA2 -0.173 3.787 3.960 0.000 0.000 0.244 64 G HA3 -0.173 3.787 3.960 0.000 0.000 0.244 64 G C 0.327 175.251 174.900 0.041 0.000 1.005 64 G CA -0.201 44.914 45.100 0.026 0.000 0.713 64 G HN 0.902 nan 8.290 nan 0.000 0.515 65 G N -1.128 107.701 108.800 0.048 0.000 2.552 65 G HA2 0.777 4.738 3.960 0.000 0.000 0.318 65 G HA3 0.777 4.738 3.960 0.000 0.000 0.318 65 G C -0.259 174.693 174.900 0.087 0.000 1.240 65 G CA -0.925 44.222 45.100 0.078 0.000 1.002 65 G HN 0.432 nan 8.290 nan 0.000 0.493 66 R N -1.286 119.301 120.500 0.145 0.000 2.651 66 R HA 0.245 4.585 4.340 0.000 0.000 0.278 66 R C -1.306 175.115 176.300 0.201 0.000 1.010 66 R CA -0.625 55.568 56.100 0.155 0.000 0.896 66 R CB 1.612 32.008 30.300 0.160 0.000 1.211 66 R HN 0.517 nan 8.270 nan 0.000 0.456 67 c N 2.588 121.260 118.600 0.121 0.000 2.583 67 c HA 0.031 4.602 4.570 0.000 0.000 0.399 67 c C 1.845 175.972 174.090 0.062 0.000 1.437 67 c CA 0.239 56.602 56.329 0.056 0.000 1.423 67 c CB -1.420 41.113 42.510 0.039 0.000 2.366 67 c HN 0.875 nan 8.230 nan 0.000 0.624 68 A N 2.895 125.635 122.820 -0.133 0.000 1.997 68 A HA 0.607 4.927 4.320 0.000 0.000 0.212 68 A C 1.104 178.500 177.584 -0.312 0.000 1.178 68 A CA 1.138 52.868 52.037 -0.513 0.000 0.698 68 A CB 0.052 18.373 19.000 -1.130 0.000 0.842 68 A HN 1.058 nan 8.150 nan 0.000 0.458 69 A N -1.860 120.837 122.820 -0.205 0.000 2.529 69 A HA 0.690 5.010 4.320 0.000 0.000 0.296 69 A C -0.166 177.364 177.584 -0.090 0.000 1.205 69 A CA -0.113 51.844 52.037 -0.133 0.000 0.671 69 A CB -0.278 18.617 19.000 -0.174 0.000 1.301 69 A HN 1.395 nan 8.150 nan 0.000 0.450 70 A N -0.435 122.342 122.820 -0.072 0.000 2.496 70 A HA 0.485 4.805 4.320 0.000 0.000 0.278 70 A C 1.514 179.063 177.584 -0.058 0.000 1.137 70 A CA 1.162 53.168 52.037 -0.052 0.000 0.805 70 A CB -1.496 17.478 19.000 -0.043 0.000 1.077 70 A HN 2.790 nan 8.150 nan 0.000 0.513 71 G N 1.804 110.574 108.800 -0.049 0.000 2.199 71 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 71 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 71 G C 0.060 174.925 174.900 -0.058 0.000 0.982 71 G CA 0.385 45.456 45.100 -0.047 0.000 0.632 71 G HN 0.798 nan 8.290 nan 0.000 0.529 72 I N 0.225 120.748 120.570 -0.080 0.000 2.530 72 I HA 0.591 4.761 4.170 0.000 0.000 0.297 72 I C 0.032 176.088 176.117 -0.102 0.000 1.011 72 I CA -1.028 60.213 61.300 -0.099 0.000 1.107 72 I CB 2.237 40.153 38.000 -0.140 0.000 1.285 72 I HN 0.180 nan 8.210 nan 0.000 0.436 73 c N 6.248 124.800 118.600 -0.081 0.000 2.346 73 c HA 0.702 5.272 4.570 0.000 0.000 0.326 73 c C -0.486 173.573 174.090 -0.051 0.000 1.224 73 c CA -0.419 55.879 56.329 -0.052 0.000 1.408 73 c CB -0.636 41.864 42.510 -0.018 0.000 2.089 73 c HN 0.883 nan 8.230 nan 0.000 0.456 74 c N 6.733 125.304 118.600 -0.048 0.000 2.408 74 c HA 0.551 5.121 4.570 0.000 0.000 0.321 74 c C 0.600 174.770 174.090 0.132 0.000 1.245 74 c CA -0.568 55.756 56.329 -0.008 0.000 1.523 74 c CB 0.440 42.860 42.510 -0.149 0.000 2.178 74 c HN 1.021 nan 8.230 nan 0.000 0.488 75 N N 1.392 120.153 118.700 0.102 0.000 2.694 75 N HA 0.312 5.052 4.740 0.000 0.000 0.303 75 N C -0.067 175.521 175.510 0.130 0.000 1.364 75 N CA -0.411 52.710 53.050 0.118 0.000 0.862 75 N CB 0.342 38.869 38.487 0.067 0.000 1.107 75 N HN 0.667 nan 8.380 nan 0.000 0.512 76 D N -1.675 118.779 120.400 0.090 0.000 2.342 76 D HA -0.007 4.633 4.640 0.000 0.000 0.221 76 D C 0.204 176.544 176.300 0.065 0.000 1.101 76 D CA 0.126 54.178 54.000 0.087 0.000 0.837 76 D CB -0.345 40.490 40.800 0.059 0.000 0.938 76 D HN 0.874 nan 8.370 nan 0.000 0.508 77 E N -0.823 119.410 120.200 0.054 0.000 2.713 77 E HA 0.103 4.453 4.350 0.000 0.000 0.199 77 E C -0.375 176.243 176.600 0.030 0.000 0.940 77 E CA -0.486 55.938 56.400 0.039 0.000 1.310 77 E CB 0.140 29.857 29.700 0.029 0.000 1.129 77 E HN 0.101 nan 8.360 nan 0.000 0.557 78 S N -0.453 115.265 115.700 0.030 0.000 2.567 78 S HA 0.659 5.129 4.470 0.000 0.000 0.270 78 S C -1.074 173.527 174.600 0.001 0.000 1.152 78 S CA -0.746 57.462 58.200 0.014 0.000 0.835 78 S CB 1.807 65.013 63.200 0.011 0.000 1.115 78 S HN 0.215 nan 8.310 nan 0.000 0.459 79 c N 2.355 120.945 118.600 -0.018 0.000 2.432 79 c HA 0.740 5.310 4.570 0.000 0.000 0.334 79 c C -0.146 173.920 174.090 -0.040 0.000 1.155 79 c CA -0.520 55.783 56.329 -0.044 0.000 1.335 79 c CB 0.491 42.954 42.510 -0.079 0.000 1.964 79 c HN 0.800 nan 8.230 nan 0.000 0.444 80 V N 2.596 122.489 119.914 -0.035 0.000 2.612 80 V HA 0.459 4.579 4.120 0.000 0.000 0.301 80 V C 0.612 176.683 176.094 -0.039 0.000 1.046 80 V CA -0.149 62.133 62.300 -0.030 0.000 0.946 80 V CB 2.098 33.911 31.823 -0.018 0.000 1.003 80 V HN 0.889 nan 8.190 nan 0.000 0.459 81 T N 3.816 118.349 114.554 -0.036 0.000 2.834 81 T HA 0.303 4.653 4.350 0.000 0.000 0.298 81 T C -0.158 174.525 174.700 -0.028 0.000 0.966 81 T CA 0.328 62.406 62.100 -0.037 0.000 1.141 81 T CB 0.162 69.011 68.868 -0.032 0.000 0.905 81 T HN 0.748 nan 8.240 nan 0.000 0.535 82 E N 4.443 124.625 120.200 -0.030 0.000 2.378 82 E HA 0.345 4.696 4.350 0.000 0.000 0.282 82 E C -2.428 174.159 176.600 -0.021 0.000 0.910 82 E CA -1.795 54.592 56.400 -0.021 0.000 0.816 82 E CB 1.415 31.104 29.700 -0.019 0.000 1.359 82 E HN 0.143 nan 8.360 nan 0.000 0.397 83 P HA -0.096 nan 4.420 nan 0.000 0.220 83 P C 0.732 178.025 177.300 -0.011 0.000 1.148 83 P CA 0.710 63.801 63.100 -0.015 0.000 0.803 83 P CB 0.372 32.065 31.700 -0.012 0.000 0.782 84 E N -1.182 119.013 120.200 -0.008 0.000 2.219 84 E HA -0.166 4.184 4.350 0.000 0.000 0.198 84 E C 0.404 177.002 176.600 -0.003 0.000 0.998 84 E CA 0.691 57.089 56.400 -0.004 0.000 0.818 84 E CB -0.183 29.517 29.700 -0.000 0.000 0.741 84 E HN 0.279 nan 8.360 nan 0.000 0.477 85 c N 0.000 118.595 118.600 -0.009 0.000 2.653 85 c HA 0.000 4.570 4.570 0.000 0.000 0.325 85 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 85 c CB 0.000 42.499 42.510 -0.018 0.000 2.134 85 c HN 0.000 nan 8.230 nan 0.000 0.568