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 3i21_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 0.000 0.000 0.893 5 R CA 0.000 56.100 56.100 0.000 0.000 0.921 5 R CB 0.000 30.300 30.300 0.000 0.000 0.687 6 I N 1.045 121.615 120.570 0.000 0.000 2.478 6 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 6 I C -0.074 176.043 176.117 0.000 0.000 1.042 6 I CA -0.591 60.709 61.300 0.000 0.000 1.067 6 I CB 1.848 39.848 38.000 0.000 0.000 1.233 6 I HN -0.084 nan 8.210 nan 0.000 0.431 7 R N 6.452 126.952 120.500 -0.000 0.000 2.471 7 R HA 0.480 4.820 4.340 -0.000 0.000 0.292 7 R C -0.515 175.785 176.300 -0.001 0.000 1.192 7 R CA -0.422 55.678 56.100 -0.000 0.000 1.257 7 R CB 0.092 30.392 30.300 -0.000 0.000 1.130 7 R HN 0.625 nan 8.270 nan 0.000 0.558 8 I N -0.231 120.339 120.570 -0.000 0.000 2.421 8 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 8 I C -0.121 175.995 176.117 -0.000 0.000 1.089 8 I CA -0.326 60.974 61.300 -0.000 0.000 1.354 8 I CB 0.609 38.609 38.000 0.000 0.000 1.413 8 I HN 0.176 nan 8.210 nan 0.000 0.513 9 R N 6.879 127.378 120.500 -0.002 0.000 2.198 9 R HA 0.506 4.846 4.340 -0.000 0.000 0.339 9 R C -0.866 175.431 176.300 -0.005 0.000 1.020 9 R CA -0.614 55.484 56.100 -0.003 0.000 0.864 9 R CB 1.398 31.694 30.300 -0.007 0.000 1.105 9 R HN 0.703 nan 8.270 nan 0.000 0.463 10 L N 6.138 127.361 121.223 -0.001 0.000 2.314 10 L HA 0.232 4.572 4.340 -0.000 0.000 0.275 10 L C 0.029 176.898 176.870 -0.001 0.000 1.068 10 L CA -0.539 54.300 54.840 -0.001 0.000 0.894 10 L CB 0.230 42.293 42.059 0.006 0.000 1.275 10 L HN 0.366 nan 8.230 nan 0.000 0.432 11 K N 2.783 123.169 120.400 -0.023 0.000 2.182 11 K HA 0.935 5.255 4.320 -0.000 0.000 0.262 11 K C -0.949 175.602 176.600 -0.082 0.000 0.957 11 K CA -0.539 55.720 56.287 -0.047 0.000 0.842 11 K CB 2.948 35.401 32.500 -0.078 0.000 1.099 11 K HN 0.341 nan 8.250 nan 0.000 0.438 12 A N 2.129 124.895 122.820 -0.092 0.000 2.608 12 A HA 0.549 4.869 4.320 -0.000 0.000 0.292 12 A C -0.445 177.070 177.584 -0.114 0.000 1.066 12 A CA -0.896 51.072 52.037 -0.115 0.000 0.676 12 A CB 0.333 19.328 19.000 -0.008 0.000 1.277 12 A HN 0.537 nan 8.150 nan 0.000 0.413 13 F N 0.351 120.316 119.950 0.026 0.000 2.259 13 F HA 0.012 4.539 4.527 0.000 0.000 0.298 13 F C 0.643 176.423 175.800 -0.033 0.000 1.088 13 F CA 1.237 59.245 58.000 0.013 0.000 1.358 13 F CB 0.466 39.455 39.000 -0.017 0.000 1.040 13 F HN 0.428 nan 8.300 nan 0.000 0.505 14 D N -0.924 119.522 120.400 0.076 0.000 2.344 14 D HA 0.113 4.753 4.640 -0.000 0.000 0.239 14 D C 0.729 176.928 176.300 -0.168 0.000 1.064 14 D CA -0.175 53.725 54.000 -0.167 0.000 0.829 14 D CB 0.896 41.640 40.800 -0.094 0.000 1.129 14 D HN 0.211 nan 8.370 nan 0.000 0.506 15 H N 3.038 122.123 119.070 0.025 0.000 2.357 15 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 15 H C 1.538 176.841 175.328 -0.042 0.000 1.082 15 H CA 0.779 56.776 56.048 -0.084 0.000 1.342 15 H CB 0.098 29.734 29.762 -0.211 0.000 1.389 15 H HN 0.365 nan 8.280 nan 0.000 0.511 16 R N 0.403 120.920 120.500 0.028 0.000 2.113 16 R HA -0.158 4.182 4.340 -0.000 0.000 0.244 16 R C 2.374 178.680 176.300 0.011 0.000 1.142 16 R CA 1.760 57.873 56.100 0.021 0.000 0.953 16 R CB -0.436 29.864 30.300 0.000 0.000 0.860 16 R HN 0.165 nan 8.270 nan 0.000 0.438 17 L N 0.469 121.691 121.223 -0.001 0.000 2.162 17 L HA 0.106 4.446 4.340 -0.000 0.000 0.205 17 L C 2.036 178.913 176.870 0.012 0.000 1.086 17 L CA 1.108 55.952 54.840 0.006 0.000 0.778 17 L CB -0.152 41.910 42.059 0.006 0.000 0.928 17 L HN 0.172 nan 8.230 nan 0.000 0.446 18 I N -0.921 119.660 120.570 0.019 0.000 2.614 18 I HA -0.239 3.931 4.170 -0.000 0.000 0.258 18 I C 1.764 177.893 176.117 0.020 0.000 1.189 18 I CA 1.397 62.712 61.300 0.025 0.000 1.462 18 I CB -0.009 38.020 38.000 0.049 0.000 1.092 18 I HN 0.382 nan 8.210 nan 0.000 0.442 19 D N -0.368 120.044 120.400 0.019 0.000 2.324 19 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 19 D C 1.984 178.290 176.300 0.009 0.000 0.984 19 D CA 0.378 54.385 54.000 0.011 0.000 0.885 19 D CB 0.123 40.928 40.800 0.010 0.000 0.996 19 D HN 0.273 nan 8.370 nan 0.000 0.505 20 Q N 1.053 120.859 119.800 0.010 0.000 2.084 20 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 20 Q C 1.811 177.815 176.000 0.006 0.000 0.978 20 Q CA 1.492 57.300 55.803 0.007 0.000 0.844 20 Q CB -0.144 28.599 28.738 0.007 0.000 0.898 20 Q HN 0.216 nan 8.270 nan 0.000 0.426 21 A N 0.322 123.147 122.820 0.007 0.000 1.828 21 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 21 A C 2.312 179.899 177.584 0.005 0.000 1.203 21 A CA 2.323 54.364 52.037 0.006 0.000 0.614 21 A CB -1.317 17.687 19.000 0.007 0.000 0.844 21 A HN 0.506 nan 8.150 nan 0.000 0.445 22 T N 0.679 115.236 114.554 0.006 0.000 2.792 22 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 22 T C 1.995 176.697 174.700 0.003 0.000 1.059 22 T CA 1.739 63.842 62.100 0.004 0.000 1.136 22 T CB -0.589 68.282 68.868 0.005 0.000 0.846 22 T HN 0.654 nan 8.240 nan 0.000 0.489 23 A N 1.908 124.730 122.820 0.003 0.000 1.828 23 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 23 A C 2.323 179.909 177.584 0.002 0.000 1.203 23 A CA 1.323 53.361 52.037 0.002 0.000 0.614 23 A CB -0.518 18.483 19.000 0.003 0.000 0.844 23 A HN 0.375 nan 8.150 nan 0.000 0.445 24 E N -0.104 120.098 120.200 0.003 0.000 2.204 24 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 24 E C 1.389 177.990 176.600 0.002 0.000 0.990 24 E CA 0.829 57.230 56.400 0.002 0.000 0.821 24 E CB -0.272 29.429 29.700 0.002 0.000 0.750 24 E HN 0.721 nan 8.360 nan 0.000 0.477 25 I N 0.733 121.305 120.570 0.002 0.000 3.764 25 I HA -0.031 4.139 4.170 -0.000 0.000 0.312 25 I C 1.225 177.343 176.117 0.002 0.000 1.340 25 I CA 0.010 61.311 61.300 0.002 0.000 1.195 25 I CB 0.317 38.318 38.000 0.003 0.000 1.068 25 I HN -0.152 nan 8.210 nan 0.000 0.421 26 V N -0.614 119.301 119.914 0.002 0.000 3.161 26 V HA 0.038 4.158 4.120 -0.000 0.000 0.228 26 V C 1.807 177.901 176.094 0.001 0.000 1.415 26 V CA 0.196 62.496 62.300 0.001 0.000 1.285 26 V CB 0.343 32.167 31.823 0.001 0.000 1.100 26 V HN 0.206 nan 8.190 nan 0.000 0.478 27 E N 0.354 120.555 120.200 0.001 0.000 2.515 27 E HA -0.112 4.238 4.350 -0.000 0.000 0.201 27 E C 1.719 178.320 176.600 0.001 0.000 1.071 27 E CA 1.354 57.755 56.400 0.001 0.000 0.880 27 E CB 0.196 29.896 29.700 0.001 0.000 0.828 27 E HN 0.616 nan 8.360 nan 0.000 0.540 28 T N -1.357 113.198 114.554 0.001 0.000 3.098 28 T HA 0.271 4.621 4.350 -0.000 0.000 0.246 28 T C 1.719 176.420 174.700 0.001 0.000 0.983 28 T CA 0.667 62.768 62.100 0.001 0.000 1.094 28 T CB 0.178 69.046 68.868 0.001 0.000 1.035 28 T HN 0.113 nan 8.240 nan 0.000 0.456 29 A N 2.072 124.893 122.820 0.001 0.000 1.878 29 A HA 0.166 4.486 4.320 -0.000 0.000 0.213 29 A C 2.262 179.847 177.584 0.001 0.000 1.192 29 A CA 1.473 53.511 52.037 0.001 0.000 0.619 29 A CB -0.545 18.456 19.000 0.001 0.000 0.837 29 A HN 0.429 nan 8.150 nan 0.000 0.446 30 K N 0.614 121.014 120.400 0.001 0.000 2.362 30 K HA -0.123 4.197 4.320 -0.000 0.000 0.200 30 K C 1.959 178.559 176.600 0.001 0.000 1.046 30 K CA 1.202 57.489 56.287 0.001 0.000 0.952 30 K CB -0.314 32.186 32.500 0.001 0.000 0.753 30 K HN 0.520 nan 8.250 nan 0.000 0.466 31 R N 0.691 121.192 120.500 0.001 0.000 2.070 31 R HA -0.068 4.272 4.340 -0.000 0.000 0.227 31 R C 0.458 176.758 176.300 0.000 0.000 1.147 31 R CA 1.557 57.657 56.100 0.001 0.000 0.924 31 R CB -0.867 29.433 30.300 0.001 0.000 0.827 31 R HN 0.124 nan 8.270 nan 0.000 0.431 32 T N 0.073 114.628 114.554 0.000 0.000 2.853 32 T HA 0.332 4.682 4.350 -0.000 0.000 0.298 32 T C -0.198 174.502 174.700 0.000 0.000 0.978 32 T CA 0.740 62.840 62.100 0.000 0.000 1.152 32 T CB 0.209 69.077 68.868 0.000 0.000 0.914 32 T HN 0.701 nan 8.240 nan 0.000 0.539 33 G N 3.604 112.405 108.800 0.000 0.000 3.445 33 G HA2 0.129 4.089 3.960 -0.000 0.000 0.634 33 G HA3 0.129 4.089 3.960 -0.000 0.000 0.634 33 G C 0.235 175.136 174.900 0.000 0.000 0.909 33 G CA -0.356 44.744 45.100 0.000 0.000 0.740 33 G HN 1.510 nan 8.290 nan 0.000 0.441 34 A N 2.321 125.141 122.820 0.000 0.000 3.076 34 A HA 0.447 4.767 4.320 -0.000 0.000 0.269 34 A C 1.435 179.019 177.584 0.000 0.000 1.916 34 A CA 1.527 53.564 52.037 0.000 0.000 1.492 34 A CB 0.078 19.078 19.000 0.000 0.000 1.000 34 A HN 1.011 nan 8.150 nan 0.000 0.615 35 Q N 0.812 120.612 119.800 0.000 0.000 1.808 35 Q HA 0.205 4.545 4.340 -0.000 0.000 0.286 35 Q C 0.283 176.284 176.000 0.000 0.000 0.955 35 Q CA 1.390 57.193 55.803 0.000 0.000 0.877 35 Q CB -0.210 28.528 28.738 0.000 0.000 0.917 35 Q HN 0.858 nan 8.270 nan 0.000 0.436 36 V N 1.543 121.457 119.914 0.001 0.000 3.814 36 V HA -0.219 3.901 4.120 -0.000 0.000 0.480 36 V C 0.274 176.368 176.094 0.001 0.000 0.682 36 V CA 1.057 63.357 62.300 0.001 0.000 1.959 36 V CB -0.927 30.897 31.823 0.000 0.000 2.372 36 V HN 0.580 nan 8.190 nan 0.000 0.501 37 R N 2.752 123.252 120.500 0.001 0.000 2.476 37 R HA 0.474 4.814 4.340 -0.000 0.000 0.276 37 R C 0.853 177.154 176.300 0.001 0.000 0.941 37 R CA 1.093 57.194 56.100 0.001 0.000 1.088 37 R CB 0.893 31.194 30.300 0.001 0.000 1.216 37 R HN 2.348 nan 8.270 nan 0.000 0.533 38 G N 2.029 110.830 108.800 0.001 0.000 3.277 38 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.684 38 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.684 38 G C -2.560 172.341 174.900 0.002 0.000 0.923 38 G CA -0.376 44.725 45.100 0.001 0.000 0.779 38 G HN 0.139 nan 8.290 nan 0.000 0.508 39 P HA 0.347 nan 4.420 nan 0.000 0.270 39 P C 0.051 177.354 177.300 0.005 0.000 1.242 39 P CA -0.137 62.965 63.100 0.004 0.000 0.768 39 P CB 0.689 32.391 31.700 0.003 0.000 0.820 40 I N 7.977 128.551 120.570 0.007 0.000 2.395 40 I HA 0.157 4.327 4.170 -0.000 0.000 0.289 40 I C -0.742 175.384 176.117 0.015 0.000 1.023 40 I CA -2.263 59.042 61.300 0.009 0.000 1.350 40 I CB 0.807 38.812 38.000 0.008 0.000 1.409 40 I HN 0.256 nan 8.210 nan 0.000 0.507 41 P HA -0.066 nan 4.420 nan 0.000 0.215 41 P C 0.190 177.517 177.300 0.046 0.000 1.157 41 P CA 0.626 63.745 63.100 0.032 0.000 0.859 41 P CB 0.359 32.074 31.700 0.026 0.000 0.786 42 L N -2.072 119.170 121.223 0.032 0.000 0.649 42 L HA -0.143 4.197 4.340 -0.000 0.000 0.356 42 L C -2.053 174.839 176.870 0.038 0.000 1.024 42 L CA 0.436 55.293 54.840 0.027 0.000 1.223 42 L CB -2.581 39.491 42.059 0.021 0.000 0.103 42 L HN 0.147 nan 8.230 nan 0.000 0.101 43 P HA 0.258 nan 4.420 nan 0.000 0.274 43 P C -0.520 176.774 177.300 -0.009 0.000 1.237 43 P CA -0.404 62.703 63.100 0.012 0.000 0.793 43 P CB 0.539 32.237 31.700 -0.002 0.000 0.977 44 T N 0.973 115.497 114.554 -0.050 0.000 2.793 44 T HA 0.287 4.637 4.350 -0.000 0.000 0.299 44 T C 1.350 175.976 174.700 -0.123 0.000 1.038 44 T CA -0.421 61.558 62.100 -0.201 0.000 0.948 44 T CB 0.774 69.449 68.868 -0.322 0.000 1.231 44 T HN 0.404 nan 8.240 nan 0.000 0.538 45 R N -0.358 120.062 120.500 -0.133 0.000 2.561 45 R HA 0.149 4.489 4.340 -0.000 0.000 0.213 45 R C -0.473 175.824 176.300 -0.004 0.000 0.885 45 R CA -0.215 55.855 56.100 -0.049 0.000 1.002 45 R CB 0.183 30.461 30.300 -0.037 0.000 1.432 45 R HN 0.727 nan 8.270 nan 0.000 0.651 46 K N 3.068 123.470 120.400 0.003 0.000 5.105 46 K HA -0.175 4.145 4.320 -0.000 0.000 0.434 46 K C -1.087 175.576 176.600 0.106 0.000 0.960 46 K CA 0.785 57.114 56.287 0.070 0.000 1.082 46 K CB -0.648 31.882 32.500 0.050 0.000 1.944 46 K HN 0.081 nan 8.250 nan 0.000 0.317 47 E N 3.952 124.266 120.200 0.191 0.000 2.070 47 E HA 0.026 4.376 4.350 -0.000 0.000 0.282 47 E C 0.261 177.016 176.600 0.258 0.000 1.104 47 E CA -0.291 56.255 56.400 0.243 0.000 0.876 47 E CB 0.510 30.492 29.700 0.469 0.000 1.055 47 E HN 0.533 nan 8.360 nan 0.000 0.401 48 R N 1.972 122.490 120.500 0.030 0.000 2.458 48 R HA 0.258 4.598 4.340 -0.000 0.000 0.303 48 R C -0.594 175.594 176.300 -0.187 0.000 1.013 48 R CA 0.306 56.392 56.100 -0.023 0.000 1.026 48 R CB -0.136 30.112 30.300 -0.087 0.000 0.948 48 R HN 0.257 nan 8.270 nan 0.000 0.417 49 F N 1.954 121.949 119.950 0.076 0.000 2.828 49 F HA 0.189 4.716 4.527 0.000 0.000 0.355 49 F C -0.291 175.558 175.800 0.082 0.000 1.200 49 F CA -0.567 57.495 58.000 0.103 0.000 1.062 49 F CB 2.280 41.374 39.000 0.156 0.000 1.351 49 F HN 0.665 nan 8.300 nan 0.000 0.504 50 T N 1.242 115.875 114.554 0.132 0.000 2.794 50 T HA 0.827 5.177 4.350 -0.000 0.000 0.280 50 T C -0.616 174.128 174.700 0.074 0.000 0.987 50 T CA -0.693 61.419 62.100 0.021 0.000 0.993 50 T CB 1.508 70.355 68.868 -0.035 0.000 0.939 50 T HN 0.492 nan 8.240 nan 0.000 0.449 51 V N 1.671 121.607 119.914 0.037 0.000 3.007 51 V HA 0.697 4.817 4.120 -0.000 0.000 0.311 51 V C -0.005 176.105 176.094 0.027 0.000 1.120 51 V CA -1.467 60.881 62.300 0.081 0.000 0.980 51 V CB 1.327 33.255 31.823 0.176 0.000 1.033 51 V HN 1.020 nan 8.190 nan 0.000 0.429 52 L N 1.653 122.895 121.223 0.032 0.000 2.435 52 L HA 0.274 4.614 4.340 -0.000 0.000 0.258 52 L C 1.204 178.092 176.870 0.030 0.000 1.257 52 L CA 1.139 55.990 54.840 0.017 0.000 0.823 52 L CB 0.426 42.495 42.059 0.017 0.000 1.111 52 L HN 0.883 nan 8.230 nan 0.000 0.543 53 I N -2.054 118.530 120.570 0.022 0.000 4.738 53 I HA 0.064 4.234 4.170 -0.000 0.000 0.315 53 I C 0.761 176.898 176.117 0.034 0.000 1.214 53 I CA 0.209 61.528 61.300 0.033 0.000 1.337 53 I CB 0.973 38.984 38.000 0.018 0.000 1.433 53 I HN 0.509 nan 8.210 nan 0.000 0.472 54 S N 2.019 117.735 115.700 0.026 0.000 2.565 54 S HA 0.323 4.793 4.470 -0.000 0.000 0.274 54 S C -1.099 173.531 174.600 0.050 0.000 1.309 54 S CA -1.258 56.963 58.200 0.034 0.000 1.043 54 S CB 0.998 64.213 63.200 0.026 0.000 0.939 54 S HN 0.184 nan 8.310 nan 0.000 0.504 55 P HA -0.075 nan 4.420 nan 0.000 0.218 55 P C -0.084 177.308 177.300 0.153 0.000 1.148 55 P CA 1.341 64.492 63.100 0.085 0.000 0.822 55 P CB -0.037 31.704 31.700 0.068 0.000 0.784 56 H N -1.786 117.289 119.070 0.009 0.000 2.894 56 H HA 0.407 4.963 4.556 -0.000 0.000 0.367 56 H C 0.219 175.550 175.328 0.006 0.000 1.144 56 H CA -0.655 55.397 56.048 0.007 0.000 1.180 56 H CB 1.342 31.107 29.762 0.006 0.000 1.758 56 H HN -0.168 nan 8.280 nan 0.000 0.541 57 V N 3.552 123.178 119.914 -0.479 0.000 0.757 57 V HA -0.449 3.671 4.120 -0.000 0.000 0.093 57 V C 0.106 176.126 176.094 -0.124 0.000 0.851 57 V CA 1.957 64.069 62.300 -0.312 0.000 3.053 57 V CB -0.414 31.213 31.823 -0.327 0.000 0.311 57 V HN 1.252 nan 8.190 nan 0.000 0.092 58 N N -1.163 117.485 118.700 -0.087 0.000 2.756 58 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 58 N C 0.670 176.156 175.510 -0.040 0.000 1.062 58 N CA 1.395 54.417 53.050 -0.046 0.000 0.696 58 N CB -0.883 37.589 38.487 -0.024 0.000 0.946 58 N HN 0.939 nan 8.380 nan 0.000 0.548 59 K N -0.788 119.584 120.400 -0.047 0.000 2.211 59 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 59 K C 0.579 177.162 176.600 -0.028 0.000 1.047 59 K CA 1.490 57.755 56.287 -0.036 0.000 0.935 59 K CB 0.088 32.566 32.500 -0.037 0.000 0.728 59 K HN 0.133 nan 8.250 nan 0.000 0.452 60 D N 0.418 120.802 120.400 -0.027 0.000 2.652 60 D HA 0.130 4.770 4.640 -0.000 0.000 0.247 60 D C 0.477 176.764 176.300 -0.022 0.000 1.232 60 D CA 0.578 54.565 54.000 -0.023 0.000 0.863 60 D CB 0.424 41.212 40.800 -0.020 0.000 1.023 60 D HN 0.475 nan 8.370 nan 0.000 0.474 61 A N 0.123 122.929 122.820 -0.023 0.000 2.195 61 A HA 0.466 4.786 4.320 -0.000 0.000 0.212 61 A C 0.233 177.798 177.584 -0.033 0.000 2.368 61 A CA -0.067 51.956 52.037 -0.023 0.000 1.424 61 A CB 0.563 19.554 19.000 -0.016 0.000 1.095 61 A HN 0.202 nan 8.150 nan 0.000 0.516 62 R N -0.764 119.716 120.500 -0.033 0.000 1.024 62 R HA -0.087 4.253 4.340 -0.000 0.000 0.429 62 R C -1.696 174.547 176.300 -0.095 0.000 1.365 62 R CA 0.806 56.876 56.100 -0.050 0.000 1.302 62 R CB -0.800 29.473 30.300 -0.046 0.000 3.631 62 R HN 0.723 nan 8.270 nan 0.000 0.508 63 D N 1.187 121.490 120.400 -0.162 0.000 2.481 63 D HA 0.189 4.829 4.640 -0.000 0.000 0.244 63 D C -0.753 175.235 176.300 -0.521 0.000 1.057 63 D CA -0.538 53.257 54.000 -0.342 0.000 0.848 63 D CB 1.391 41.952 40.800 -0.398 0.000 1.388 63 D HN 0.198 nan 8.370 nan 0.000 0.475 64 Q N 2.710 122.209 119.800 -0.501 0.000 2.325 64 Q HA 0.342 4.682 4.340 -0.000 0.000 0.262 64 Q C -0.954 174.823 176.000 -0.372 0.000 0.968 64 Q CA -0.461 55.137 55.803 -0.343 0.000 0.877 64 Q CB 1.801 30.454 28.738 -0.142 0.000 1.253 64 Q HN 0.452 nan 8.270 nan 0.000 0.448 65 Y N 0.009 120.364 120.300 0.092 0.000 2.570 65 Y HA 0.456 5.006 4.550 -0.000 0.000 0.345 65 Y C 0.244 176.223 175.900 0.132 0.000 1.014 65 Y CA -0.991 57.167 58.100 0.096 0.000 1.063 65 Y CB 2.548 41.062 38.460 0.089 0.000 1.272 65 Y HN 0.561 nan 8.280 nan 0.000 0.477 66 E N 2.824 123.196 120.200 0.286 0.000 2.317 66 E HA 0.600 4.950 4.350 -0.000 0.000 0.270 66 E C -1.621 175.083 176.600 0.173 0.000 0.885 66 E CA -0.858 55.672 56.400 0.216 0.000 0.760 66 E CB 1.788 31.585 29.700 0.162 0.000 1.227 66 E HN 0.691 nan 8.360 nan 0.000 0.434 67 I N 2.100 122.787 120.570 0.195 0.000 2.796 67 I HA 0.355 4.525 4.170 -0.000 0.000 0.279 67 I C -0.253 176.030 176.117 0.277 0.000 1.289 67 I CA -0.968 60.443 61.300 0.185 0.000 1.021 67 I CB 0.650 38.734 38.000 0.140 0.000 1.414 67 I HN 0.334 nan 8.210 nan 0.000 0.562 68 R N 2.091 122.734 120.500 0.238 0.000 2.399 68 R HA 0.349 4.689 4.340 -0.000 0.000 0.324 68 R C -0.653 175.735 176.300 0.147 0.000 1.030 68 R CA -0.087 56.111 56.100 0.164 0.000 0.984 68 R CB -0.345 30.102 30.300 0.244 0.000 0.961 68 R HN 0.364 nan 8.270 nan 0.000 0.433 69 T N 3.541 118.066 114.554 -0.047 0.000 2.758 69 T HA 0.286 4.636 4.350 -0.000 0.000 0.285 69 T C -0.214 174.329 174.700 -0.262 0.000 0.981 69 T CA -0.717 61.284 62.100 -0.165 0.000 0.965 69 T CB 1.108 69.833 68.868 -0.237 0.000 0.927 69 T HN 0.498 nan 8.240 nan 0.000 0.448 70 H N 1.308 120.378 119.070 -0.000 0.000 2.810 70 H HA 0.812 5.368 4.556 0.000 0.000 0.316 70 H C -0.741 174.578 175.328 -0.014 0.000 1.426 70 H CA -0.825 55.240 56.048 0.028 0.000 1.413 70 H CB 2.052 31.877 29.762 0.105 0.000 1.874 70 H HN 0.380 nan 8.280 nan 0.000 0.737 71 L N 0.200 121.515 121.223 0.154 0.000 2.622 71 L HA 0.437 4.777 4.340 -0.000 0.000 0.258 71 L C -1.442 175.463 176.870 0.057 0.000 0.996 71 L CA -0.623 54.255 54.840 0.063 0.000 0.858 71 L CB 1.894 43.967 42.059 0.024 0.000 1.449 71 L HN 0.537 nan 8.230 nan 0.000 0.411 72 R N 2.328 122.846 120.500 0.031 0.000 2.906 72 R HA 0.652 4.992 4.340 -0.000 0.000 0.258 72 R C -0.559 175.748 176.300 0.012 0.000 1.156 72 R CA -0.564 55.549 56.100 0.021 0.000 0.996 72 R CB 0.872 31.183 30.300 0.018 0.000 1.259 72 R HN 0.784 nan 8.270 nan 0.000 0.462 73 L N -0.497 120.731 121.223 0.009 0.000 2.598 73 L HA 0.145 4.485 4.340 -0.000 0.000 0.205 73 L C 0.901 177.773 176.870 0.004 0.000 1.054 73 L CA 0.263 55.106 54.840 0.005 0.000 0.934 73 L CB -0.014 42.048 42.059 0.005 0.000 1.704 73 L HN 0.407 nan 8.230 nan 0.000 0.491 74 V N -0.975 118.942 119.914 0.004 0.000 0.639 74 V HA -0.417 3.703 4.120 -0.000 0.000 0.092 74 V C 0.143 176.238 176.094 0.002 0.000 1.425 74 V CA 1.931 64.233 62.300 0.003 0.000 3.259 74 V CB -1.197 30.627 31.823 0.002 0.000 0.513 74 V HN 0.786 nan 8.190 nan 0.000 0.516 75 D N -0.566 119.835 120.400 0.002 0.000 9.880 75 D HA -0.090 4.550 4.640 -0.000 0.000 0.292 75 D C -0.889 175.411 176.300 0.001 0.000 2.792 75 D CA 1.163 55.164 54.000 0.001 0.000 2.581 75 D CB -0.481 40.319 40.800 0.001 0.000 1.070 75 D HN 0.712 nan 8.370 nan 0.000 0.795 76 I N 1.982 122.552 120.570 0.001 0.000 3.023 76 I HA 0.548 4.718 4.170 -0.000 0.000 0.312 76 I C 1.326 177.444 176.117 0.000 0.000 1.056 76 I CA -1.003 60.297 61.300 0.001 0.000 1.033 76 I CB 2.035 40.035 38.000 0.001 0.000 1.233 76 I HN 0.257 nan 8.210 nan 0.000 0.462 77 V N 0.412 120.326 119.914 0.000 0.000 3.229 77 V HA 0.143 4.263 4.120 -0.000 0.000 0.239 77 V C -0.164 175.930 176.094 0.000 0.000 1.390 77 V CA 0.300 62.600 62.300 0.000 0.000 1.231 77 V CB 0.568 32.391 31.823 0.000 0.000 1.025 77 V HN 0.582 nan 8.190 nan 0.000 0.461 78 E N 1.950 122.151 120.200 0.000 0.000 2.081 78 E HA 0.326 4.676 4.350 -0.000 0.000 0.281 78 E C -2.457 174.143 176.600 0.000 0.000 0.986 78 E CA -2.408 53.992 56.400 0.000 0.000 0.796 78 E CB 1.241 30.941 29.700 0.000 0.000 1.085 78 E HN 0.199 nan 8.360 nan 0.000 0.398 79 P HA 0.023 nan 4.420 nan 0.000 0.238 79 P C -0.978 176.322 177.300 0.000 0.000 1.714 79 P CA 0.001 63.101 63.100 0.000 0.000 0.908 79 P CB -0.267 31.433 31.700 0.000 0.000 1.893 80 T N -0.829 113.726 114.554 0.000 0.000 2.743 80 T HA 0.103 4.453 4.350 -0.000 0.000 0.293 80 T C 1.292 175.993 174.700 0.000 0.000 0.945 80 T CA -0.590 61.511 62.100 0.000 0.000 1.030 80 T CB 1.517 70.385 68.868 0.000 0.000 0.912 80 T HN 0.144 nan 8.240 nan 0.000 0.483 81 E N 3.037 123.237 120.200 0.000 0.000 2.103 81 E HA -0.273 4.077 4.350 -0.000 0.000 0.229 81 E C 1.565 178.165 176.600 0.000 0.000 1.061 81 E CA 1.929 58.330 56.400 0.000 0.000 0.916 81 E CB -0.141 29.559 29.700 0.000 0.000 0.806 81 E HN 0.705 nan 8.360 nan 0.000 0.489 82 K N -0.273 120.127 120.400 0.000 0.000 2.664 82 K HA -0.010 4.310 4.320 -0.000 0.000 0.193 82 K C 1.215 177.815 176.600 0.000 0.000 1.028 82 K CA 1.012 57.299 56.287 0.000 0.000 1.005 82 K CB -0.264 32.236 32.500 0.000 0.000 0.815 82 K HN 0.025 nan 8.250 nan 0.000 0.496 83 T N -2.035 112.519 114.554 0.000 0.000 3.046 83 T HA 0.107 4.457 4.350 -0.000 0.000 0.270 83 T C 1.041 175.741 174.700 0.000 0.000 0.920 83 T CA 0.190 62.291 62.100 0.000 0.000 0.874 83 T CB 0.204 69.072 68.868 0.000 0.000 1.214 83 T HN 0.130 nan 8.240 nan 0.000 0.536 84 V N -0.462 119.452 119.914 0.000 0.000 4.262 84 V HA 0.381 4.500 4.120 -0.000 0.000 0.188 84 V C 1.796 177.890 176.094 0.000 0.000 1.073 84 V CA 0.469 62.769 62.300 0.000 0.000 1.445 84 V CB -0.820 31.003 31.823 0.000 0.000 1.904 84 V HN 0.023 nan 8.190 nan 0.000 0.449 85 D N 1.724 122.124 120.400 0.000 0.000 2.228 85 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 85 D C 1.173 177.473 176.300 0.000 0.000 0.988 85 D CA 1.712 55.713 54.000 0.000 0.000 0.864 85 D CB -0.151 40.650 40.800 0.000 0.000 0.928 85 D HN 0.710 nan 8.370 nan 0.000 0.469 86 A N 0.595 123.415 122.820 0.000 0.000 3.215 86 A HA 0.367 4.687 4.320 -0.000 0.000 0.269 86 A C 0.753 178.337 177.584 0.001 0.000 1.517 86 A CA -0.226 51.811 52.037 0.000 0.000 1.221 86 A CB -0.103 18.898 19.000 0.000 0.000 1.160 86 A HN 0.332 nan 8.150 nan 0.000 0.620 87 L N -0.691 120.533 121.223 0.001 0.000 1.573 87 L HA 0.045 4.385 4.340 -0.000 0.000 0.168 87 L C 1.398 178.268 176.870 0.001 0.000 1.289 87 L CA 0.912 55.752 54.840 0.001 0.000 1.288 87 L CB -0.976 41.084 42.059 0.001 0.000 2.596 87 L HN 0.555 nan 8.230 nan 0.000 0.490 88 M N 0.382 119.982 119.600 0.001 0.000 2.319 88 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 88 M C 1.731 178.031 176.300 0.001 0.000 1.068 88 M CA 1.360 56.661 55.300 0.000 0.000 1.118 88 M CB -0.349 32.251 32.600 0.000 0.000 1.395 88 M HN 0.157 nan 8.290 nan 0.000 0.435 89 R N 0.894 121.395 120.500 0.001 0.000 2.323 89 R HA 0.063 4.403 4.340 -0.000 0.000 0.198 89 R C 0.697 176.997 176.300 0.001 0.000 0.988 89 R CA 0.401 56.501 56.100 0.001 0.000 1.041 89 R CB 0.090 30.390 30.300 0.001 0.000 0.926 89 R HN 0.362 nan 8.270 nan 0.000 0.476 90 L N 2.015 123.238 121.223 0.001 0.000 3.154 90 L HA 0.163 4.503 4.340 -0.000 0.000 0.266 90 L C -0.966 175.905 176.870 0.001 0.000 1.300 90 L CA -0.437 54.404 54.840 0.001 0.000 1.028 90 L CB 0.636 42.695 42.059 0.001 0.000 1.412 90 L HN 0.077 nan 8.230 nan 0.000 0.564 91 D N 0.883 121.284 120.400 0.001 0.000 2.517 91 D HA 0.054 4.694 4.640 -0.000 0.000 0.220 91 D C 0.881 177.182 176.300 0.002 0.000 1.158 91 D CA -0.341 53.660 54.000 0.001 0.000 0.992 91 D CB 0.628 41.429 40.800 0.001 0.000 1.058 91 D HN 0.214 nan 8.370 nan 0.000 0.516 92 L N -1.535 119.690 121.223 0.002 0.000 2.902 92 L HA 0.439 4.779 4.340 -0.000 0.000 0.254 92 L C 1.031 177.903 176.870 0.003 0.000 1.115 92 L CA -0.303 54.538 54.840 0.002 0.000 0.947 92 L CB -1.273 40.787 42.059 0.002 0.000 1.369 92 L HN 0.193 nan 8.230 nan 0.000 0.538 93 A N 2.402 125.223 122.820 0.003 0.000 2.666 93 A HA 0.443 4.763 4.320 -0.000 0.000 0.289 93 A C 1.081 178.667 177.584 0.005 0.000 1.478 93 A CA 0.768 52.807 52.037 0.003 0.000 1.079 93 A CB -0.991 18.011 19.000 0.003 0.000 1.015 93 A HN 0.571 nan 8.150 nan 0.000 0.582 94 A N 1.744 124.567 122.820 0.005 0.000 2.301 94 A HA 0.783 5.103 4.320 -0.000 0.000 0.287 94 A C 1.752 179.342 177.584 0.009 0.000 1.274 94 A CA 0.360 52.401 52.037 0.007 0.000 0.865 94 A CB -0.269 18.735 19.000 0.006 0.000 1.324 94 A HN 2.429 nan 8.150 nan 0.000 0.508 95 G N -2.281 106.527 108.800 0.013 0.000 3.909 95 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 95 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 95 G C 0.805 175.721 174.900 0.027 0.000 1.404 95 G CA 1.144 46.255 45.100 0.019 0.000 0.905 95 G HN 2.239 nan 8.290 nan 0.000 0.589 96 V N -0.539 119.386 119.914 0.019 0.000 3.262 96 V HA 0.731 4.851 4.120 -0.000 0.000 0.313 96 V C 0.276 176.374 176.094 0.006 0.000 1.070 96 V CA -0.164 62.144 62.300 0.014 0.000 1.049 96 V CB 1.756 33.584 31.823 0.009 0.000 1.157 96 V HN 0.591 nan 8.190 nan 0.000 0.454 97 D N 0.233 120.628 120.400 -0.008 0.000 2.168 97 D HA 0.493 5.133 4.640 -0.000 0.000 0.246 97 D C -1.155 175.138 176.300 -0.013 0.000 1.050 97 D CA -0.227 53.766 54.000 -0.013 0.000 0.857 97 D CB 2.009 42.792 40.800 -0.028 0.000 1.169 97 D HN 0.514 nan 8.370 nan 0.000 0.453 98 V N 4.205 124.114 119.914 -0.008 0.000 2.380 98 V HA 0.267 4.387 4.120 -0.000 0.000 0.286 98 V C -0.138 175.952 176.094 -0.006 0.000 1.015 98 V CA -0.863 61.433 62.300 -0.006 0.000 0.834 98 V CB 1.164 32.985 31.823 -0.002 0.000 1.009 98 V HN 0.582 nan 8.190 nan 0.000 0.428 99 Q N 5.357 125.152 119.800 -0.008 0.000 2.425 99 Q HA 0.538 4.878 4.340 -0.000 0.000 0.254 99 Q C -0.945 175.052 176.000 -0.005 0.000 1.032 99 Q CA -0.487 55.312 55.803 -0.007 0.000 0.798 99 Q CB 1.286 30.018 28.738 -0.010 0.000 1.210 99 Q HN 0.787 nan 8.270 nan 0.000 0.491 100 I N 2.156 122.724 120.570 -0.003 0.000 2.575 100 I HA 0.231 4.401 4.170 -0.000 0.000 0.285 100 I C -0.056 176.060 176.117 -0.002 0.000 1.085 100 I CA -0.028 61.270 61.300 -0.002 0.000 1.403 100 I CB 1.412 39.411 38.000 -0.001 0.000 1.409 100 I HN 0.546 nan 8.210 nan 0.000 0.557 101 S N 6.496 122.195 115.700 -0.002 0.000 2.543 101 S HA 0.767 5.237 4.470 -0.000 0.000 0.271 101 S C -0.961 173.639 174.600 -0.001 0.000 1.148 101 S CA -0.533 57.666 58.200 -0.002 0.000 0.914 101 S CB 2.181 65.379 63.200 -0.002 0.000 1.096 101 S HN 0.486 nan 8.310 nan 0.000 0.471 102 L N 0.000 121.223 121.223 -0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 102 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502