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 3i8g_1_M DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 4 I N 1.489 122.059 120.570 -0.001 0.000 2.525 4 I HA 0.413 4.583 4.170 0.000 0.000 0.301 4 I C -0.329 175.788 176.117 -0.001 0.000 0.992 4 I CA -0.778 60.521 61.300 -0.001 0.000 1.162 4 I CB 1.642 39.641 38.000 -0.002 0.000 1.332 4 I HN -0.048 nan 8.210 nan 0.000 0.458 5 R N 6.272 126.771 120.500 -0.001 0.000 2.628 5 R HA 0.780 5.120 4.340 0.000 0.000 0.288 5 R C -1.555 174.744 176.300 -0.001 0.000 0.980 5 R CA -0.660 55.440 56.100 -0.001 0.000 0.891 5 R CB 1.832 32.132 30.300 0.000 0.000 1.188 5 R HN 0.790 nan 8.270 nan 0.000 0.450 6 I N 0.514 121.083 120.570 -0.001 0.000 2.531 6 I HA 0.450 4.620 4.170 0.000 0.000 0.283 6 I C -1.151 174.965 176.117 -0.002 0.000 1.083 6 I CA -0.939 60.359 61.300 -0.003 0.000 1.071 6 I CB 1.988 39.985 38.000 -0.004 0.000 1.210 6 I HN 0.350 nan 8.210 nan 0.000 0.450 7 K N 5.583 125.982 120.400 -0.002 0.000 2.143 7 K HA 0.671 4.991 4.320 0.000 0.000 0.272 7 K C -1.234 175.364 176.600 -0.004 0.000 1.001 7 K CA -0.754 55.533 56.287 0.000 0.000 0.915 7 K CB 1.981 34.482 32.500 0.002 0.000 1.047 7 K HN 0.463 nan 8.250 nan 0.000 0.458 8 L N 3.579 124.801 121.223 -0.000 0.000 2.325 8 L HA 0.397 4.737 4.340 0.000 0.000 0.281 8 L C -0.291 176.577 176.870 -0.003 0.000 1.004 8 L CA -0.256 54.580 54.840 -0.006 0.000 0.823 8 L CB 1.483 43.539 42.059 -0.005 0.000 1.236 8 L HN 0.408 nan 8.230 nan 0.000 0.415 9 R N 1.900 122.385 120.500 -0.026 0.000 2.338 9 R HA 0.840 5.180 4.340 0.000 0.000 0.317 9 R C 0.102 176.344 176.300 -0.097 0.000 0.968 9 R CA -0.523 55.553 56.100 -0.042 0.000 0.849 9 R CB 1.865 32.128 30.300 -0.061 0.000 1.128 9 R HN 0.815 nan 8.270 nan 0.000 0.448 10 G N 0.726 109.483 108.800 -0.071 0.000 2.815 10 G HA2 0.421 4.381 3.960 0.000 0.000 0.305 10 G HA3 0.421 4.381 3.960 0.000 0.000 0.305 10 G C -0.553 174.340 174.900 -0.011 0.000 1.277 10 G CA -0.492 44.529 45.100 -0.132 0.000 0.795 10 G HN 0.523 nan 8.290 nan 0.000 0.528 11 F N -1.140 118.905 119.950 0.159 0.000 2.819 11 F HA 0.305 4.832 4.527 -0.000 0.000 0.325 11 F C 0.210 176.208 175.800 0.330 0.000 1.041 11 F CA -0.290 57.849 58.000 0.232 0.000 1.184 11 F CB 1.554 40.630 39.000 0.127 0.000 1.019 11 F HN 0.202 nan 8.300 nan 0.000 0.590 12 D N 0.454 121.052 120.400 0.330 0.000 2.303 12 D HA 0.067 4.707 4.640 0.000 0.000 0.236 12 D C 0.709 176.972 176.300 -0.062 0.000 1.068 12 D CA -0.262 53.839 54.000 0.168 0.000 0.830 12 D CB 0.696 41.561 40.800 0.108 0.000 1.109 12 D HN 0.216 nan 8.370 nan 0.000 0.496 13 H N 2.750 121.564 119.070 -0.428 0.000 2.574 13 H HA 0.097 4.653 4.556 0.000 0.000 0.277 13 H C 0.405 175.619 175.328 -0.190 0.000 1.058 13 H CA 0.413 56.177 56.048 -0.472 0.000 1.171 13 H CB 0.173 29.646 29.762 -0.482 0.000 1.304 13 H HN 0.373 nan 8.280 nan 0.000 0.620 14 K N 0.312 120.469 120.400 -0.406 0.000 2.491 14 K HA 0.031 4.351 4.320 0.000 0.000 0.211 14 K C 1.606 178.109 176.600 -0.162 0.000 1.210 14 K CA 0.641 56.721 56.287 -0.345 0.000 1.003 14 K CB 0.757 33.017 32.500 -0.400 0.000 1.009 14 K HN 0.311 nan 8.250 nan 0.000 0.577 15 T N -0.576 113.914 114.554 -0.107 0.000 2.837 15 T HA 0.045 4.395 4.350 0.000 0.000 0.248 15 T C 1.819 176.490 174.700 -0.048 0.000 1.033 15 T CA 0.123 62.191 62.100 -0.053 0.000 1.150 15 T CB -0.202 68.658 68.868 -0.014 0.000 0.865 15 T HN -0.099 nan 8.240 nan 0.000 0.425 16 L N 1.982 123.179 121.223 -0.044 0.000 1.910 16 L HA -0.096 4.244 4.340 0.000 0.000 0.221 16 L C 2.674 179.521 176.870 -0.038 0.000 1.084 16 L CA 2.567 57.390 54.840 -0.029 0.000 0.779 16 L CB -1.477 40.575 42.059 -0.011 0.000 0.888 16 L HN 0.374 nan 8.230 nan 0.000 0.432 17 D N -0.577 119.794 120.400 -0.049 0.000 2.347 17 D HA -0.279 4.361 4.640 0.000 0.000 0.189 17 D C 1.895 178.170 176.300 -0.042 0.000 1.020 17 D CA 2.469 56.444 54.000 -0.042 0.000 0.875 17 D CB 0.079 40.845 40.800 -0.057 0.000 0.928 17 D HN 0.404 nan 8.370 nan 0.000 0.454 18 A N -0.462 122.322 122.820 -0.059 0.000 1.872 18 A HA -0.056 4.264 4.320 0.000 0.000 0.214 18 A C 2.409 179.972 177.584 -0.036 0.000 1.187 18 A CA 2.576 54.583 52.037 -0.050 0.000 0.614 18 A CB -1.016 17.946 19.000 -0.063 0.000 0.826 18 A HN 0.430 nan 8.150 nan 0.000 0.442 19 S N 0.381 116.060 115.700 -0.035 0.000 2.355 19 S HA 0.019 4.489 4.470 0.000 0.000 0.222 19 S C 2.174 176.762 174.600 -0.020 0.000 1.031 19 S CA 1.437 59.621 58.200 -0.025 0.000 0.993 19 S CB -0.839 62.346 63.200 -0.024 0.000 0.859 19 S HN 0.956 nan 8.310 nan 0.000 0.453 20 A N 2.037 124.846 122.820 -0.019 0.000 1.917 20 A HA -0.240 4.080 4.320 0.000 0.000 0.219 20 A C 2.334 179.911 177.584 -0.012 0.000 1.182 20 A CA 1.957 53.986 52.037 -0.013 0.000 0.633 20 A CB -1.280 17.714 19.000 -0.010 0.000 0.819 20 A HN 0.754 nan 8.150 nan 0.000 0.448 21 Q N -0.627 119.165 119.800 -0.015 0.000 2.449 21 Q HA -0.250 4.090 4.340 0.000 0.000 0.214 21 Q C 1.967 177.960 176.000 -0.012 0.000 0.986 21 Q CA 1.709 57.504 55.803 -0.013 0.000 0.893 21 Q CB -0.060 28.668 28.738 -0.016 0.000 0.940 21 Q HN 0.590 nan 8.270 nan 0.000 0.477 22 K N 1.126 121.518 120.400 -0.013 0.000 1.980 22 K HA -0.102 4.218 4.320 0.000 0.000 0.208 22 K C 1.917 178.511 176.600 -0.009 0.000 1.043 22 K CA 1.365 57.645 56.287 -0.011 0.000 0.938 22 K CB -0.495 31.998 32.500 -0.012 0.000 0.724 22 K HN 0.363 nan 8.250 nan 0.000 0.438 23 I N 1.595 122.159 120.570 -0.009 0.000 2.315 23 I HA -0.266 3.904 4.170 0.000 0.000 0.251 23 I C 2.286 178.399 176.117 -0.006 0.000 1.125 23 I CA 0.877 62.172 61.300 -0.007 0.000 1.392 23 I CB -0.204 37.791 38.000 -0.007 0.000 1.065 23 I HN -0.073 nan 8.210 nan 0.000 0.424 24 V N -0.041 119.869 119.914 -0.006 0.000 2.626 24 V HA -0.175 3.945 4.120 0.000 0.000 0.252 24 V C 2.051 178.142 176.094 -0.005 0.000 1.067 24 V CA 1.537 63.834 62.300 -0.005 0.000 1.081 24 V CB -0.416 31.404 31.823 -0.005 0.000 0.686 24 V HN 0.380 nan 8.190 nan 0.000 0.468 25 E N -1.116 119.081 120.200 -0.006 0.000 2.583 25 E HA 0.322 4.672 4.350 0.000 0.000 0.213 25 E C 1.670 178.267 176.600 -0.005 0.000 0.989 25 E CA 0.632 57.029 56.400 -0.005 0.000 0.991 25 E CB 1.040 30.737 29.700 -0.006 0.000 1.040 25 E HN 0.500 nan 8.360 nan 0.000 0.481 26 A N 0.209 123.026 122.820 -0.006 0.000 1.943 26 A HA 0.258 4.578 4.320 0.000 0.000 0.213 26 A C 2.044 179.625 177.584 -0.005 0.000 1.181 26 A CA 1.159 53.193 52.037 -0.005 0.000 0.653 26 A CB 0.129 19.125 19.000 -0.006 0.000 0.833 26 A HN 0.162 nan 8.150 nan 0.000 0.451 27 A N -0.864 121.953 122.820 -0.004 0.000 2.140 27 A HA 0.196 4.516 4.320 0.000 0.000 0.209 27 A C 2.022 179.604 177.584 -0.003 0.000 1.181 27 A CA 0.775 52.809 52.037 -0.004 0.000 0.824 27 A CB -0.314 18.683 19.000 -0.003 0.000 0.879 27 A HN 0.429 nan 8.150 nan 0.000 0.480 28 R N 0.118 120.616 120.500 -0.003 0.000 2.105 28 R HA -0.064 4.276 4.340 0.000 0.000 0.239 28 R C 1.427 177.726 176.300 -0.003 0.000 1.135 28 R CA 1.484 57.582 56.100 -0.003 0.000 0.967 28 R CB -0.135 30.164 30.300 -0.003 0.000 0.861 28 R HN 0.345 nan 8.270 nan 0.000 0.442 29 R N 0.386 120.884 120.500 -0.003 0.000 3.863 29 R HA 0.054 4.394 4.340 0.000 0.000 0.304 29 R C -0.379 175.919 176.300 -0.003 0.000 1.485 29 R CA 0.407 56.505 56.100 -0.003 0.000 1.355 29 R CB 0.271 30.569 30.300 -0.003 0.000 1.457 29 R HN 0.289 nan 8.270 nan 0.000 0.669 30 S N -1.716 113.983 115.700 -0.003 0.000 2.760 30 S HA 0.188 4.658 4.470 0.000 0.000 0.263 30 S C 0.332 174.931 174.600 -0.002 0.000 1.007 30 S CA 0.039 58.237 58.200 -0.002 0.000 1.358 30 S CB 1.127 64.325 63.200 -0.003 0.000 1.228 30 S HN 0.393 nan 8.310 nan 0.000 0.684 31 G N 0.689 109.488 108.800 -0.002 0.000 3.026 31 G HA2 0.477 4.437 3.960 0.000 0.000 0.252 31 G HA3 0.477 4.437 3.960 0.000 0.000 0.252 31 G C -0.212 174.687 174.900 -0.002 0.000 1.070 31 G CA -0.417 44.682 45.100 -0.002 0.000 1.183 31 G HN 1.798 nan 8.290 nan 0.000 0.571 32 A N 0.960 123.779 122.820 -0.002 0.000 2.596 32 A HA 0.669 4.989 4.320 0.000 0.000 0.305 32 A C -0.343 177.240 177.584 -0.001 0.000 1.032 32 A CA -0.443 51.593 52.037 -0.001 0.000 0.776 32 A CB 0.629 19.628 19.000 -0.002 0.000 1.253 32 A HN 0.852 nan 8.150 nan 0.000 0.402 33 Q N 0.910 120.709 119.800 -0.001 0.000 2.289 33 Q HA 0.459 4.799 4.340 0.000 0.000 0.273 33 Q C -0.321 175.679 176.000 -0.001 0.000 1.029 33 Q CA 0.108 55.911 55.803 -0.001 0.000 0.896 33 Q CB 1.136 29.874 28.738 -0.001 0.000 1.182 33 Q HN 0.557 nan 8.270 nan 0.000 0.385 34 V N 1.644 121.558 119.914 -0.001 0.000 2.769 34 V HA 0.406 4.526 4.120 0.000 0.000 0.312 34 V C -0.259 175.835 176.094 -0.000 0.000 1.061 34 V CA -0.908 61.392 62.300 -0.001 0.000 0.931 34 V CB 2.121 33.943 31.823 -0.002 0.000 1.010 34 V HN 0.846 nan 8.190 nan 0.000 0.433 35 S N 1.891 117.591 115.700 0.000 0.000 2.448 35 S HA 0.628 5.098 4.470 0.000 0.000 0.320 35 S C 0.481 175.081 174.600 0.001 0.000 1.071 35 S CA -0.156 58.045 58.200 0.001 0.000 1.113 35 S CB 0.852 64.053 63.200 0.001 0.000 0.972 35 S HN 1.367 nan 8.310 nan 0.000 0.465 36 G N 3.516 112.316 108.800 0.001 0.000 3.076 36 G HA2 0.202 4.162 3.960 0.000 0.000 0.248 36 G HA3 0.202 4.162 3.960 0.000 0.000 0.248 36 G C -2.675 172.226 174.900 0.002 0.000 1.258 36 G CA -0.962 44.138 45.100 0.001 0.000 0.895 36 G HN 0.590 nan 8.290 nan 0.000 0.618 37 P HA 0.075 nan 4.420 nan 0.000 0.260 37 P C -0.064 177.241 177.300 0.008 0.000 1.207 37 P CA 0.345 63.447 63.100 0.003 0.000 0.780 37 P CB 0.172 31.873 31.700 0.001 0.000 0.789 38 I N 7.115 127.690 120.570 0.009 0.000 2.294 38 I HA 0.123 4.293 4.170 0.000 0.000 0.295 38 I C -1.588 174.540 176.117 0.019 0.000 1.098 38 I CA -2.185 59.123 61.300 0.012 0.000 1.277 38 I CB 0.711 38.717 38.000 0.011 0.000 1.434 38 I HN 0.128 nan 8.210 nan 0.000 0.498 39 P HA 0.030 nan 4.420 nan 0.000 0.266 39 P C -0.349 176.972 177.300 0.035 0.000 1.419 39 P CA -0.263 62.857 63.100 0.034 0.000 1.112 39 P CB 0.529 32.249 31.700 0.034 0.000 1.438 40 L N 6.816 128.061 121.223 0.037 0.000 2.464 40 L HA 0.358 4.698 4.340 0.000 0.000 0.264 40 L C -1.827 175.067 176.870 0.040 0.000 1.199 40 L CA -1.992 52.868 54.840 0.032 0.000 0.818 40 L CB -0.330 41.746 42.059 0.029 0.000 1.102 40 L HN 0.219 nan 8.230 nan 0.000 0.473 41 P HA 0.054 nan 4.420 nan 0.000 0.271 41 P C -0.871 176.442 177.300 0.021 0.000 1.226 41 P CA -0.222 62.891 63.100 0.022 0.000 0.765 41 P CB 0.134 31.840 31.700 0.010 0.000 0.835 42 T N 4.416 118.980 114.554 0.017 0.000 2.918 42 T HA 0.166 4.516 4.350 0.000 0.000 0.302 42 T C 0.724 175.396 174.700 -0.048 0.000 1.045 42 T CA -0.221 61.866 62.100 -0.022 0.000 1.114 42 T CB 0.258 69.078 68.868 -0.081 0.000 0.965 42 T HN 0.227 nan 8.240 nan 0.000 0.540 43 R N 2.572 123.039 120.500 -0.055 0.000 2.332 43 R HA 0.310 4.650 4.340 0.000 0.000 0.306 43 R C -1.036 175.220 176.300 -0.072 0.000 1.117 43 R CA -0.416 55.658 56.100 -0.043 0.000 1.108 43 R CB 0.624 30.921 30.300 -0.006 0.000 1.126 43 R HN 0.387 nan 8.270 nan 0.000 0.548 44 V N 4.139 123.991 119.914 -0.104 0.000 2.415 44 V HA 0.187 4.307 4.120 0.000 0.000 0.267 44 V C 1.021 177.030 176.094 -0.141 0.000 1.042 44 V CA -0.122 62.092 62.300 -0.144 0.000 1.000 44 V CB 0.573 32.302 31.823 -0.156 0.000 1.015 44 V HN 0.394 nan 8.190 nan 0.000 0.478 45 R N 5.799 126.203 120.500 -0.161 0.000 2.233 45 R HA 0.417 4.757 4.340 0.000 0.000 0.334 45 R C 0.076 176.149 176.300 -0.378 0.000 1.037 45 R CA -0.476 55.529 56.100 -0.158 0.000 0.920 45 R CB 0.382 30.654 30.300 -0.047 0.000 1.137 45 R HN 0.689 nan 8.270 nan 0.000 0.492 46 R N 2.984 123.264 120.500 -0.365 0.000 2.596 46 R HA 0.465 4.805 4.340 0.000 0.000 0.267 46 R C -1.023 175.016 176.300 -0.435 0.000 1.026 46 R CA -0.478 55.279 56.100 -0.571 0.000 1.087 46 R CB 0.971 31.062 30.300 -0.348 0.000 1.132 46 R HN 0.425 nan 8.270 nan 0.000 0.531 47 F N -2.514 117.436 119.950 0.000 0.000 2.683 47 F HA 0.277 4.804 4.527 -0.000 0.000 0.333 47 F C -1.128 174.665 175.800 -0.011 0.000 1.160 47 F CA -1.105 56.904 58.000 0.014 0.000 1.099 47 F CB 0.567 39.594 39.000 0.044 0.000 1.344 47 F HN 0.177 nan 8.300 nan 0.000 0.534 48 T N 3.445 118.130 114.554 0.219 0.000 2.767 48 T HA 0.712 5.062 4.350 0.000 0.000 0.284 48 T C -0.148 174.556 174.700 0.008 0.000 0.973 48 T CA -0.560 61.603 62.100 0.105 0.000 0.996 48 T CB 1.729 70.659 68.868 0.103 0.000 0.927 48 T HN 0.528 nan 8.240 nan 0.000 0.456 49 V N 3.499 123.355 119.914 -0.097 0.000 2.994 49 V HA 0.455 4.575 4.120 0.000 0.000 0.318 49 V C 0.005 176.047 176.094 -0.087 0.000 1.085 49 V CA -1.193 61.063 62.300 -0.073 0.000 0.998 49 V CB 1.768 33.560 31.823 -0.050 0.000 1.063 49 V HN 0.703 nan 8.190 nan 0.000 0.447 50 I N 2.703 123.247 120.570 -0.043 0.000 2.278 50 I HA 0.257 4.427 4.170 0.000 0.000 0.296 50 I C 1.671 177.788 176.117 -0.000 0.000 1.121 50 I CA 0.278 61.560 61.300 -0.030 0.000 1.267 50 I CB -0.548 37.440 38.000 -0.020 0.000 1.447 50 I HN 0.747 nan 8.210 nan 0.000 0.509 51 R N 4.274 124.766 120.500 -0.014 0.000 2.234 51 R HA -0.207 4.133 4.340 0.000 0.000 0.262 51 R C 1.043 177.379 176.300 0.060 0.000 1.150 51 R CA 1.794 57.904 56.100 0.017 0.000 0.981 51 R CB 0.051 30.350 30.300 -0.002 0.000 0.899 51 R HN 0.759 nan 8.270 nan 0.000 0.458 52 G N -1.137 107.717 108.800 0.090 0.000 2.477 52 G HA2 0.304 4.264 3.960 0.000 0.000 0.304 52 G HA3 0.304 4.264 3.960 0.000 0.000 0.304 52 G C -1.885 173.091 174.900 0.127 0.000 1.175 52 G CA -0.993 44.195 45.100 0.146 0.000 0.907 52 G HN 0.161 nan 8.290 nan 0.000 0.509 53 P HA 0.031 nan 4.420 nan 0.000 0.226 53 P C 1.017 178.409 177.300 0.154 0.000 1.161 53 P CA 0.329 63.502 63.100 0.122 0.000 0.804 53 P CB 0.338 32.108 31.700 0.116 0.000 0.829 54 F N 2.244 122.207 119.950 0.022 0.000 2.220 54 F HA 0.265 4.792 4.527 0.000 0.000 0.266 54 F C 0.027 175.778 175.800 -0.081 0.000 1.279 54 F CA 0.639 58.619 58.000 -0.034 0.000 1.066 54 F CB -0.134 38.833 39.000 -0.055 0.000 0.981 54 F HN -0.334 nan 8.300 nan 0.000 0.537 55 K N 0.501 120.543 120.400 -0.596 0.000 2.690 55 K HA 0.255 4.575 4.320 0.000 0.000 0.264 55 K C -1.721 174.555 176.600 -0.540 0.000 1.040 55 K CA -0.449 55.427 56.287 -0.685 0.000 0.946 55 K CB 1.224 33.021 32.500 -1.173 0.000 1.268 55 K HN 0.405 nan 8.250 nan 0.000 0.473 56 H N 2.310 121.358 119.070 -0.036 0.000 3.186 56 H HA 0.115 4.671 4.556 0.000 0.000 0.219 56 H C 0.580 175.894 175.328 -0.022 0.000 1.393 56 H CA -0.539 55.516 56.048 0.011 0.000 1.183 56 H CB 0.586 30.381 29.762 0.054 0.000 2.346 56 H HN 0.472 nan 8.280 nan 0.000 0.535 57 K N 0.586 120.998 120.400 0.020 0.000 2.285 57 K HA -0.217 4.103 4.320 0.000 0.000 0.214 57 K C 0.492 177.092 176.600 0.001 0.000 1.015 57 K CA 1.682 57.964 56.287 -0.008 0.000 0.930 57 K CB 0.118 32.603 32.500 -0.026 0.000 0.887 57 K HN 0.563 nan 8.250 nan 0.000 0.486 58 D N -0.463 119.950 120.400 0.022 0.000 2.348 58 D HA -0.027 4.613 4.640 0.000 0.000 0.272 58 D C 0.020 176.312 176.300 -0.013 0.000 1.237 58 D CA 0.694 54.694 54.000 -0.001 0.000 1.042 58 D CB 0.019 40.824 40.800 0.007 0.000 1.117 58 D HN 0.215 nan 8.370 nan 0.000 0.548 59 S N -0.154 115.527 115.700 -0.031 0.000 3.604 59 S HA -0.252 4.218 4.470 0.000 0.000 0.181 59 S C 0.511 175.077 174.600 -0.056 0.000 0.504 59 S CA 0.796 58.966 58.200 -0.049 0.000 1.393 59 S CB -1.015 62.161 63.200 -0.041 0.000 1.223 59 S HN 0.536 nan 8.310 nan 0.000 0.320 60 R N 1.501 121.942 120.500 -0.098 0.000 2.702 60 R HA 0.747 5.087 4.340 0.000 0.000 0.166 60 R C 0.023 176.219 176.300 -0.173 0.000 1.402 60 R CA -0.772 55.261 56.100 -0.112 0.000 1.077 60 R CB 0.546 30.771 30.300 -0.124 0.000 1.947 60 R HN 0.608 nan 8.270 nan 0.000 0.494 61 E N 0.263 120.310 120.200 -0.254 0.000 2.478 61 E HA 0.190 4.540 4.350 0.000 0.000 0.293 61 E C -1.881 174.441 176.600 -0.463 0.000 1.011 61 E CA -0.751 55.459 56.400 -0.316 0.000 0.834 61 E CB 1.446 31.053 29.700 -0.154 0.000 1.226 61 E HN 0.833 nan 8.360 nan 0.000 0.419 62 H N 1.772 120.562 119.070 -0.466 0.000 2.768 62 H HA 0.691 5.247 4.556 -0.000 0.000 0.371 62 H C -1.145 173.856 175.328 -0.544 0.000 1.151 62 H CA -1.049 54.655 56.048 -0.574 0.000 1.165 62 H CB 1.126 30.743 29.762 -0.241 0.000 1.722 62 H HN 0.202 nan 8.280 nan 0.000 0.543 63 F N -0.106 119.985 119.950 0.235 0.000 2.639 63 F HA 0.438 4.965 4.527 0.000 0.000 0.339 63 F C -0.052 175.515 175.800 -0.387 0.000 1.071 63 F CA -1.132 56.903 58.000 0.059 0.000 0.994 63 F CB 1.650 40.842 39.000 0.319 0.000 1.341 63 F HN 0.728 nan 8.300 nan 0.000 0.498 64 E N 0.160 120.258 120.200 -0.170 0.000 2.383 64 E HA 0.627 4.977 4.350 0.000 0.000 0.275 64 E C -1.910 174.505 176.600 -0.308 0.000 0.918 64 E CA -1.015 55.123 56.400 -0.436 0.000 0.764 64 E CB 2.935 32.453 29.700 -0.303 0.000 1.252 64 E HN 0.701 nan 8.360 nan 0.000 0.449 65 L N 2.094 123.108 121.223 -0.347 0.000 2.457 65 L HA 0.433 4.773 4.340 0.000 0.000 0.252 65 L C -0.765 175.958 176.870 -0.246 0.000 1.132 65 L CA -0.584 54.079 54.840 -0.295 0.000 0.938 65 L CB 0.431 42.382 42.059 -0.181 0.000 1.246 65 L HN 0.492 nan 8.230 nan 0.000 0.476 66 R N 2.295 122.641 120.500 -0.257 0.000 2.357 66 R HA 0.121 4.461 4.340 0.000 0.000 0.330 66 R C -0.114 176.105 176.300 -0.136 0.000 1.102 66 R CA -0.085 55.853 56.100 -0.270 0.000 0.974 66 R CB 0.156 30.190 30.300 -0.443 0.000 1.002 66 R HN 0.443 nan 8.270 nan 0.000 0.463 67 T N 4.761 119.330 114.554 0.025 0.000 3.781 67 T HA 0.042 4.392 4.350 0.000 0.000 0.286 67 T C 0.225 174.963 174.700 0.063 0.000 1.277 67 T CA -0.276 61.949 62.100 0.209 0.000 1.136 67 T CB -0.439 68.536 68.868 0.178 0.000 1.202 67 T HN 0.339 nan 8.240 nan 0.000 0.884 68 H N 3.068 122.240 119.070 0.170 0.000 3.016 68 H HA 0.080 4.636 4.556 0.000 0.000 0.345 68 H C 0.552 175.914 175.328 0.056 0.000 1.066 68 H CA 0.576 56.684 56.048 0.100 0.000 1.390 68 H CB 0.546 30.381 29.762 0.121 0.000 1.344 68 H HN 0.392 nan 8.280 nan 0.000 0.605 69 N N 1.626 120.430 118.700 0.174 0.000 2.381 69 N HA 0.479 5.219 4.740 0.000 0.000 0.294 69 N C -0.586 174.972 175.510 0.081 0.000 1.216 69 N CA -0.632 52.475 53.050 0.094 0.000 0.803 69 N CB 2.686 41.208 38.487 0.059 0.000 1.372 69 N HN 0.520 nan 8.380 nan 0.000 0.500 70 R N 0.876 121.404 120.500 0.048 0.000 4.167 70 R HA 0.188 4.528 4.340 0.000 0.000 0.253 70 R C -2.106 174.205 176.300 0.019 0.000 1.057 70 R CA -0.543 55.577 56.100 0.033 0.000 1.305 70 R CB 0.498 30.817 30.300 0.031 0.000 1.245 70 R HN 0.437 nan 8.270 nan 0.000 0.550 71 L N 4.298 125.530 121.223 0.015 0.000 2.342 71 L HA 0.804 5.144 4.340 0.000 0.000 0.271 71 L C -1.498 175.376 176.870 0.006 0.000 1.008 71 L CA -0.594 54.252 54.840 0.009 0.000 0.818 71 L CB 2.302 44.367 42.059 0.009 0.000 1.296 71 L HN 0.371 nan 8.230 nan 0.000 0.427 72 V N 3.272 123.187 119.914 0.003 0.000 2.760 72 V HA 0.603 4.723 4.120 0.000 0.000 0.309 72 V C -1.290 174.805 176.094 0.001 0.000 1.077 72 V CA -0.618 61.683 62.300 0.002 0.000 0.910 72 V CB 2.067 33.889 31.823 -0.000 0.000 1.008 72 V HN 0.784 nan 8.190 nan 0.000 0.424 73 D N 2.890 123.291 120.400 0.001 0.000 2.527 73 D HA 0.687 5.327 4.640 0.000 0.000 0.233 73 D C -0.146 176.154 176.300 -0.000 0.000 1.063 73 D CA -0.286 53.714 54.000 0.000 0.000 0.880 73 D CB 2.416 43.216 40.800 0.001 0.000 1.457 73 D HN 0.427 nan 8.370 nan 0.000 0.475 74 I N -1.702 118.868 120.570 -0.001 0.000 4.300 74 I HA 0.591 4.761 4.170 0.000 0.000 0.225 74 I C 0.266 176.382 176.117 -0.001 0.000 0.969 74 I CA -0.674 60.625 61.300 -0.001 0.000 1.550 74 I CB -0.110 37.889 38.000 -0.001 0.000 1.257 74 I HN 0.535 nan 8.210 nan 0.000 0.395 75 I N -0.898 119.671 120.570 -0.001 0.000 4.380 75 I HA 0.504 4.674 4.170 0.000 0.000 0.219 75 I C -0.721 175.395 176.117 -0.001 0.000 0.844 75 I CA -0.712 60.587 61.300 -0.001 0.000 1.753 75 I CB 0.196 38.195 38.000 -0.001 0.000 1.103 75 I HN 0.331 nan 8.210 nan 0.000 0.372 76 N N 3.882 122.581 118.700 -0.001 0.000 2.332 76 N HA 0.088 4.828 4.740 0.000 0.000 0.274 76 N C -2.247 173.262 175.510 -0.001 0.000 1.351 76 N CA -0.507 52.542 53.050 -0.001 0.000 0.875 76 N CB -0.160 38.326 38.487 -0.001 0.000 1.140 76 N HN 0.387 nan 8.380 nan 0.000 0.489 77 P HA -0.067 nan 4.420 nan 0.000 0.235 77 P C -0.813 176.486 177.300 -0.002 0.000 1.720 77 P CA -0.097 63.002 63.100 -0.002 0.000 1.003 77 P CB -0.209 31.490 31.700 -0.002 0.000 1.968 78 N N 2.983 121.682 118.700 -0.002 0.000 2.359 78 N HA -0.064 4.676 4.740 0.000 0.000 0.261 78 N C 1.687 177.196 175.510 -0.002 0.000 1.267 78 N CA 0.127 53.176 53.050 -0.002 0.000 0.864 78 N CB 0.749 39.235 38.487 -0.002 0.000 1.063 78 N HN 0.328 nan 8.380 nan 0.000 0.474 79 R N 1.985 122.484 120.500 -0.002 0.000 2.377 79 R HA -0.111 4.229 4.340 0.000 0.000 0.207 79 R C 0.842 177.141 176.300 -0.002 0.000 1.075 79 R CA 0.928 57.027 56.100 -0.002 0.000 1.035 79 R CB -0.192 30.107 30.300 -0.002 0.000 0.857 79 R HN 0.399 nan 8.270 nan 0.000 0.475 80 K N 1.122 121.521 120.400 -0.002 0.000 2.308 80 K HA 0.018 4.338 4.320 0.000 0.000 0.197 80 K C 1.714 178.313 176.600 -0.002 0.000 1.049 80 K CA 1.161 57.447 56.287 -0.002 0.000 0.991 80 K CB 0.303 32.802 32.500 -0.002 0.000 0.836 80 K HN 0.290 nan 8.250 nan 0.000 0.500 81 T N -1.520 113.033 114.554 -0.002 0.000 2.988 81 T HA 0.068 4.418 4.350 0.000 0.000 0.240 81 T C 1.668 176.367 174.700 -0.003 0.000 1.014 81 T CA 0.231 62.329 62.100 -0.002 0.000 1.155 81 T CB -0.182 68.685 68.868 -0.002 0.000 0.872 81 T HN -0.052 nan 8.240 nan 0.000 0.440 82 I N 2.443 123.012 120.570 -0.003 0.000 2.850 82 I HA -0.028 4.142 4.170 0.000 0.000 0.266 82 I C 2.398 178.513 176.117 -0.003 0.000 1.257 82 I CA 0.960 62.258 61.300 -0.003 0.000 1.465 82 I CB -1.262 36.737 38.000 -0.003 0.000 1.091 82 I HN 0.563 nan 8.210 nan 0.000 0.467 83 E N 0.982 121.181 120.200 -0.003 0.000 2.038 83 E HA -0.250 4.100 4.350 0.000 0.000 0.195 83 E C 2.040 178.638 176.600 -0.003 0.000 1.000 83 E CA 1.473 57.871 56.400 -0.003 0.000 0.803 83 E CB 0.121 29.819 29.700 -0.003 0.000 0.750 83 E HN 0.561 nan 8.360 nan 0.000 0.448 84 Q N 0.278 120.076 119.800 -0.003 0.000 1.942 84 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 84 Q C 2.471 178.468 176.000 -0.004 0.000 0.987 84 Q CA 1.481 57.282 55.803 -0.004 0.000 0.844 84 Q CB -0.285 28.450 28.738 -0.004 0.000 0.911 84 Q HN 0.357 nan 8.270 nan 0.000 0.423 85 L N 0.533 121.754 121.223 -0.004 0.000 2.651 85 L HA -0.190 4.150 4.340 0.000 0.000 0.236 85 L C 2.310 179.177 176.870 -0.005 0.000 1.173 85 L CA 0.047 54.884 54.840 -0.005 0.000 0.843 85 L CB -0.441 41.615 42.059 -0.005 0.000 0.964 85 L HN 0.336 nan 8.230 nan 0.000 0.454 86 M N 0.473 120.070 119.600 -0.004 0.000 2.163 86 M HA -0.214 4.266 4.480 0.000 0.000 0.258 86 M C 1.724 178.021 176.300 -0.004 0.000 1.071 86 M CA 2.638 57.936 55.300 -0.004 0.000 1.093 86 M CB -0.249 32.349 32.600 -0.003 0.000 1.285 86 M HN 0.383 nan 8.290 nan 0.000 0.420 87 T N -3.807 110.744 114.554 -0.004 0.000 3.567 87 T HA 0.239 4.589 4.350 0.000 0.000 0.314 87 T C 0.057 174.754 174.700 -0.005 0.000 0.942 87 T CA -0.451 61.646 62.100 -0.005 0.000 0.997 87 T CB -0.639 68.227 68.868 -0.004 0.000 1.205 87 T HN 0.155 nan 8.240 nan 0.000 0.518 88 L N 3.113 124.333 121.223 -0.005 0.000 2.821 88 L HA 0.402 4.742 4.340 0.000 0.000 0.239 88 L C -0.647 176.219 176.870 -0.006 0.000 1.391 88 L CA -0.166 54.671 54.840 -0.005 0.000 1.231 88 L CB -0.987 41.069 42.059 -0.005 0.000 1.598 88 L HN 0.209 nan 8.230 nan 0.000 0.428 89 D N 1.082 121.478 120.400 -0.007 0.000 2.304 89 D HA 0.267 4.907 4.640 0.000 0.000 0.247 89 D C -0.086 176.209 176.300 -0.008 0.000 1.089 89 D CA -0.049 53.946 54.000 -0.008 0.000 0.910 89 D CB 1.922 42.717 40.800 -0.008 0.000 1.199 89 D HN 0.135 nan 8.370 nan 0.000 0.426 90 L N 2.157 123.374 121.223 -0.010 0.000 3.059 90 L HA 0.222 4.562 4.340 0.000 0.000 0.298 90 L C -2.092 174.771 176.870 -0.011 0.000 1.304 90 L CA -1.188 53.646 54.840 -0.010 0.000 0.855 90 L CB 0.278 42.331 42.059 -0.010 0.000 1.266 90 L HN 0.142 nan 8.230 nan 0.000 0.572 91 P HA 0.249 nan 4.420 nan 0.000 0.280 91 P C 0.370 177.663 177.300 -0.010 0.000 1.244 91 P CA -0.068 63.024 63.100 -0.013 0.000 0.784 91 P CB 2.533 34.224 31.700 -0.015 0.000 0.913 92 T N 0.449 114.997 114.554 -0.010 0.000 3.085 92 T HA 0.289 4.639 4.350 0.000 0.000 0.241 92 T C 1.100 175.799 174.700 -0.002 0.000 0.988 92 T CA 1.118 63.215 62.100 -0.004 0.000 1.117 92 T CB -0.346 68.522 68.868 -0.000 0.000 0.978 92 T HN 0.526 nan 8.240 nan 0.000 0.454 93 G N 0.720 109.515 108.800 -0.008 0.000 3.934 93 G HA2 0.364 4.324 3.960 0.000 0.000 0.212 93 G HA3 0.364 4.324 3.960 0.000 0.000 0.212 93 G C -0.245 174.625 174.900 -0.051 0.000 1.126 93 G CA -0.008 45.084 45.100 -0.013 0.000 0.877 93 G HN 0.426 nan 8.290 nan 0.000 0.556 94 V N 0.966 120.854 119.914 -0.044 0.000 2.732 94 V HA 0.540 4.660 4.120 0.000 0.000 0.297 94 V C -0.118 175.937 176.094 -0.064 0.000 1.060 94 V CA -0.274 61.990 62.300 -0.060 0.000 1.038 94 V CB 1.715 33.517 31.823 -0.035 0.000 1.003 94 V HN 0.237 nan 8.190 nan 0.000 0.481 95 E N 4.009 124.161 120.200 -0.080 0.000 2.155 95 E HA 0.513 4.863 4.350 0.000 0.000 0.264 95 E C -0.891 175.681 176.600 -0.046 0.000 0.886 95 E CA -0.552 55.808 56.400 -0.066 0.000 0.752 95 E CB 1.044 30.691 29.700 -0.088 0.000 1.133 95 E HN 0.564 nan 8.360 nan 0.000 0.414 96 I N 0.622 121.173 120.570 -0.032 0.000 2.648 96 I HA 0.671 4.841 4.170 0.000 0.000 0.304 96 I C -0.440 175.666 176.117 -0.018 0.000 1.009 96 I CA -0.784 60.503 61.300 -0.022 0.000 1.114 96 I CB 1.725 39.715 38.000 -0.018 0.000 1.293 96 I HN 0.357 nan 8.210 nan 0.000 0.449 97 E N 4.119 124.311 120.200 -0.013 0.000 2.212 97 E HA 0.692 5.042 4.350 0.000 0.000 0.268 97 E C -1.195 175.400 176.600 -0.007 0.000 0.902 97 E CA -0.591 55.803 56.400 -0.010 0.000 0.779 97 E CB 2.816 32.511 29.700 -0.009 0.000 1.172 97 E HN 0.578 nan 8.360 nan 0.000 0.409 98 I N 1.945 122.511 120.570 -0.006 0.000 2.730 98 I HA 0.535 4.705 4.170 0.000 0.000 0.298 98 I C 0.076 176.191 176.117 -0.004 0.000 1.089 98 I CA -0.592 60.705 61.300 -0.005 0.000 1.041 98 I CB 1.723 39.720 38.000 -0.005 0.000 1.235 98 I HN 0.203 nan 8.210 nan 0.000 0.423 99 K N 1.316 121.714 120.400 -0.003 0.000 3.727 99 K HA 0.554 4.874 4.320 0.000 0.000 0.423 99 K C -1.751 174.848 176.600 -0.002 0.000 1.036 99 K CA -0.536 55.750 56.287 -0.002 0.000 0.806 99 K CB 1.420 33.919 32.500 -0.002 0.000 1.515 99 K HN 0.815 nan 8.250 nan 0.000 0.545 100 T N -1.764 112.789 114.554 -0.001 0.000 3.105 100 T HA 0.691 5.041 4.350 0.000 0.000 0.321 100 T C -1.061 173.639 174.700 -0.000 0.000 1.135 100 T CA -0.635 61.465 62.100 -0.001 0.000 1.053 100 T CB 1.408 70.275 68.868 -0.001 0.000 1.133 100 T HN 0.385 nan 8.240 nan 0.000 0.463 101 V N 0.000 119.914 119.914 -0.000 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 62.300 62.300 0.000 0.000 1.235 101 V CB 0.000 31.823 31.823 0.000 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556