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 2qp0_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV L 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 0.000 176.593 176.600 -0.011 0.000 0.988 3 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 I N -0.461 120.103 120.570 -0.010 0.000 2.611 4 I HA 0.524 4.694 4.170 0.000 0.000 0.287 4 I C -0.906 175.203 176.117 -0.013 0.000 1.184 4 I CA -0.722 60.568 61.300 -0.018 0.000 1.054 4 I CB 1.691 39.679 38.000 -0.021 0.000 1.257 4 I HN 0.330 nan 8.210 nan 0.000 0.435 5 R N 3.882 124.369 120.500 -0.021 0.000 2.421 5 R HA 0.602 4.942 4.340 0.000 0.000 0.305 5 R C -0.702 175.595 176.300 -0.004 0.000 1.039 5 R CA 0.356 56.452 56.100 -0.007 0.000 1.003 5 R CB 0.193 30.485 30.300 -0.013 0.000 0.959 5 R HN 0.954 nan 8.270 nan 0.000 0.427 6 T N 1.842 116.417 114.554 0.036 0.000 2.916 6 T HA 0.552 4.902 4.350 0.000 0.000 0.305 6 T C -0.134 174.637 174.700 0.119 0.000 1.119 6 T CA -0.899 61.245 62.100 0.073 0.000 1.008 6 T CB 1.604 70.504 68.868 0.054 0.000 1.129 6 T HN 0.344 nan 8.240 nan 0.000 0.480 7 L N 2.421 123.762 121.223 0.198 0.000 2.341 7 L HA 0.591 4.931 4.340 0.000 0.000 0.278 7 L C 0.009 176.948 176.870 0.115 0.000 1.005 7 L CA -1.033 53.906 54.840 0.164 0.000 0.818 7 L CB 1.942 44.133 42.059 0.220 0.000 1.259 7 L HN 0.823 nan 8.230 nan 0.000 0.418 8 Q N 1.772 121.608 119.800 0.060 0.000 2.306 8 Q HA 0.884 5.224 4.340 0.000 0.000 0.265 8 Q C -0.546 175.458 176.000 0.006 0.000 1.022 8 Q CA -0.807 55.017 55.803 0.034 0.000 0.853 8 Q CB 2.643 31.395 28.738 0.023 0.000 1.327 8 Q HN 0.687 nan 8.270 nan 0.000 0.449 9 G N 1.090 109.887 108.800 -0.005 0.000 2.646 9 G HA2 0.439 4.399 3.960 0.000 0.000 0.291 9 G HA3 0.439 4.399 3.960 0.000 0.000 0.291 9 G C -1.509 173.375 174.900 -0.026 0.000 1.445 9 G CA -1.376 43.709 45.100 -0.026 0.000 0.814 9 G HN 0.791 nan 8.290 nan 0.000 0.495 10 R N 0.238 120.718 120.500 -0.033 0.000 2.438 10 R HA 0.527 4.867 4.340 0.000 0.000 0.287 10 R C -0.117 176.161 176.300 -0.036 0.000 1.077 10 R CA -0.636 55.446 56.100 -0.030 0.000 1.034 10 R CB 1.034 31.316 30.300 -0.031 0.000 0.993 10 R HN 0.176 nan 8.270 nan 0.000 0.459 11 V N 3.284 123.178 119.914 -0.033 0.000 2.872 11 V HA -0.062 4.058 4.120 0.000 0.000 0.307 11 V C 0.970 177.038 176.094 -0.044 0.000 1.072 11 V CA 0.175 62.452 62.300 -0.039 0.000 1.148 11 V CB 1.424 33.227 31.823 -0.033 0.000 0.954 11 V HN 0.812 nan 8.190 nan 0.000 0.490 12 V N 2.784 122.665 119.914 -0.056 0.000 3.562 12 V HA 0.407 4.527 4.120 0.000 0.000 0.270 12 V C 0.498 176.556 176.094 -0.060 0.000 1.418 12 V CA 1.095 63.361 62.300 -0.056 0.000 1.033 12 V CB 1.087 32.871 31.823 -0.064 0.000 0.820 12 V HN 0.864 nan 8.190 nan 0.000 0.441 13 S N -0.037 115.621 115.700 -0.069 0.000 2.535 13 S HA 0.531 5.001 4.470 0.000 0.000 0.272 13 S C -2.159 172.404 174.600 -0.061 0.000 1.149 13 S CA -0.373 57.787 58.200 -0.067 0.000 0.888 13 S CB 1.794 64.940 63.200 -0.090 0.000 1.110 13 S HN 0.377 nan 8.310 nan 0.000 0.463 14 D N 2.201 122.574 120.400 -0.045 0.000 2.381 14 D HA 0.518 5.158 4.640 0.000 0.000 0.245 14 D C -0.115 176.169 176.300 -0.027 0.000 1.297 14 D CA -0.284 53.694 54.000 -0.036 0.000 0.931 14 D CB 0.880 41.662 40.800 -0.030 0.000 1.334 14 D HN 0.384 nan 8.370 nan 0.000 0.535 15 K N 1.080 121.465 120.400 -0.025 0.000 2.638 15 K HA 0.382 4.702 4.320 0.000 0.000 0.207 15 K C 0.631 177.228 176.600 -0.006 0.000 1.429 15 K CA 0.294 56.572 56.287 -0.015 0.000 0.957 15 K CB -0.131 32.360 32.500 -0.015 0.000 1.733 15 K HN 0.270 nan 8.250 nan 0.000 0.474 16 M N 2.255 121.855 119.600 -0.001 0.000 2.216 16 M HA -0.071 4.409 4.480 0.000 0.000 0.317 16 M C -0.261 176.049 176.300 0.017 0.000 1.015 16 M CA 0.999 56.308 55.300 0.015 0.000 1.045 16 M CB 0.017 32.634 32.600 0.029 0.000 1.538 16 M HN 0.066 nan 8.290 nan 0.000 0.440 17 E N 2.087 122.303 120.200 0.027 0.000 2.257 17 E HA 0.076 4.426 4.350 0.000 0.000 0.278 17 E C 0.048 176.672 176.600 0.040 0.000 1.049 17 E CA -0.158 56.258 56.400 0.026 0.000 0.876 17 E CB 0.429 30.147 29.700 0.029 0.000 1.035 17 E HN 0.507 nan 8.360 nan 0.000 0.419 18 K N 0.181 120.588 120.400 0.011 0.000 3.548 18 K HA -0.197 4.123 4.320 0.000 0.000 0.310 18 K C -0.129 176.462 176.600 -0.015 0.000 1.282 18 K CA 1.063 57.337 56.287 -0.023 0.000 1.008 18 K CB -1.010 31.518 32.500 0.047 0.000 1.265 18 K HN 0.414 nan 8.250 nan 0.000 0.430 19 S N -0.111 115.617 115.700 0.045 0.000 2.690 19 S HA 0.790 5.260 4.470 0.000 0.000 0.291 19 S C -0.125 174.486 174.600 0.017 0.000 1.138 19 S CA -0.638 57.607 58.200 0.075 0.000 1.013 19 S CB 1.879 65.137 63.200 0.097 0.000 1.053 19 S HN 0.258 nan 8.310 nan 0.000 0.539 20 I N 1.086 121.666 120.570 0.016 0.000 2.731 20 I HA 0.188 4.358 4.170 0.000 0.000 0.289 20 I C -1.429 174.653 176.117 -0.057 0.000 1.399 20 I CA -0.574 60.711 61.300 -0.026 0.000 1.048 20 I CB 1.867 39.853 38.000 -0.023 0.000 1.345 20 I HN 0.321 nan 8.210 nan 0.000 0.425 21 V N 6.586 126.428 119.914 -0.120 0.000 2.567 21 V HA 0.581 4.701 4.120 0.000 0.000 0.289 21 V C -0.229 175.791 176.094 -0.124 0.000 1.049 21 V CA -0.526 61.656 62.300 -0.197 0.000 0.969 21 V CB 1.660 33.309 31.823 -0.289 0.000 0.995 21 V HN 0.394 nan 8.190 nan 0.000 0.471 22 V N 2.723 122.565 119.914 -0.119 0.000 2.841 22 V HA 0.810 4.930 4.120 0.000 0.000 0.310 22 V C 0.040 176.073 176.094 -0.103 0.000 1.090 22 V CA -0.667 61.578 62.300 -0.091 0.000 0.930 22 V CB 2.043 33.825 31.823 -0.069 0.000 1.014 22 V HN 1.028 nan 8.190 nan 0.000 0.425 23 A N 4.487 127.257 122.820 -0.083 0.000 2.305 23 A HA 0.936 5.256 4.320 0.000 0.000 0.322 23 A C -1.039 176.499 177.584 -0.077 0.000 1.187 23 A CA -0.342 51.648 52.037 -0.078 0.000 0.825 23 A CB 0.621 19.585 19.000 -0.060 0.000 1.164 23 A HN 0.672 nan 8.150 nan 0.000 0.498 24 I N 2.248 122.767 120.570 -0.084 0.000 2.468 24 I HA 0.237 4.407 4.170 0.000 0.000 0.284 24 I C 0.324 176.404 176.117 -0.062 0.000 1.038 24 I CA -0.149 61.105 61.300 -0.076 0.000 1.083 24 I CB 1.830 39.771 38.000 -0.098 0.000 1.223 24 I HN 0.877 nan 8.210 nan 0.000 0.443 25 E N 7.300 127.464 120.200 -0.060 0.000 2.322 25 E HA 0.811 5.161 4.350 0.000 0.000 0.257 25 E C -0.601 175.962 176.600 -0.062 0.000 1.155 25 E CA -0.965 55.401 56.400 -0.056 0.000 0.936 25 E CB 1.443 31.100 29.700 -0.071 0.000 1.130 25 E HN 0.578 nan 8.360 nan 0.000 0.465 26 R N -0.004 120.467 120.500 -0.048 0.000 2.907 26 R HA 0.216 4.556 4.340 0.000 0.000 0.246 26 R C -1.508 174.853 176.300 0.103 0.000 1.082 26 R CA -0.836 55.251 56.100 -0.022 0.000 1.003 26 R CB -0.114 30.198 30.300 0.020 0.000 1.261 26 R HN 0.345 nan 8.270 nan 0.000 0.474 27 F N 1.384 121.386 119.950 0.088 0.000 2.485 27 F HA 0.480 5.007 4.527 0.000 0.000 0.327 27 F C 0.773 176.649 175.800 0.127 0.000 1.203 27 F CA -0.353 57.736 58.000 0.149 0.000 1.295 27 F CB 1.318 40.457 39.000 0.232 0.000 1.191 27 F HN 0.356 nan 8.300 nan 0.000 0.588 28 V N 3.294 123.404 119.914 0.327 0.000 2.766 28 V HA 0.185 4.305 4.120 0.000 0.000 0.286 28 V C -0.723 175.263 176.094 -0.181 0.000 1.237 28 V CA -1.093 61.243 62.300 0.060 0.000 0.934 28 V CB 1.186 33.030 31.823 0.034 0.000 1.068 28 V HN 0.787 nan 8.190 nan 0.000 0.451 29 K N 5.535 125.630 120.400 -0.509 0.000 2.448 29 K HA 0.153 4.473 4.320 0.000 0.000 0.278 29 K C -0.031 176.371 176.600 -0.331 0.000 1.009 29 K CA -0.260 55.539 56.287 -0.813 0.000 0.995 29 K CB 0.319 32.264 32.500 -0.925 0.000 0.917 29 K HN 0.910 nan 8.250 nan 0.000 0.481 30 H N 5.768 124.668 119.070 -0.284 0.000 2.803 30 H HA 0.050 4.606 4.556 0.000 0.000 0.330 30 H C -1.683 173.547 175.328 -0.164 0.000 1.057 30 H CA -1.790 54.159 56.048 -0.165 0.000 1.458 30 H CB 1.480 31.201 29.762 -0.069 0.000 1.470 30 H HN 0.555 nan 8.280 nan 0.000 0.560 31 P HA -0.118 nan 4.420 nan 0.000 0.223 31 P C 1.166 178.492 177.300 0.043 0.000 1.144 31 P CA 1.197 64.260 63.100 -0.061 0.000 0.783 31 P CB 0.684 32.294 31.700 -0.149 0.000 0.771 32 I N -4.430 116.256 120.570 0.193 0.000 5.046 32 I HA 0.107 4.277 4.170 0.000 0.000 0.341 32 I C 1.394 177.609 176.117 0.164 0.000 1.257 32 I CA -0.116 61.232 61.300 0.079 0.000 1.421 32 I CB 0.425 38.402 38.000 -0.038 0.000 1.495 32 I HN -0.288 nan 8.210 nan 0.000 0.518 33 Y N 0.615 120.835 120.300 -0.133 0.000 2.478 33 Y HA 0.264 4.814 4.550 0.000 0.000 0.261 33 Y C 2.056 177.897 175.900 -0.098 0.000 1.127 33 Y CA 0.175 58.110 58.100 -0.275 0.000 1.288 33 Y CB 0.848 38.898 38.460 -0.683 0.000 1.084 33 Y HN 0.375 nan 8.280 nan 0.000 0.530 34 G N 1.479 110.355 108.800 0.127 0.000 3.639 34 G HA2 -0.481 3.479 3.960 0.000 0.000 0.224 34 G HA3 -0.481 3.479 3.960 0.000 0.000 0.224 34 G C 0.515 175.402 174.900 -0.021 0.000 1.339 34 G CA 0.574 45.683 45.100 0.015 0.000 0.933 34 G HN 0.308 nan 8.290 nan 0.000 0.568 35 K N 1.992 122.451 120.400 0.099 0.000 2.386 35 K HA 0.052 4.372 4.320 0.000 0.000 0.255 35 K C -0.176 176.496 176.600 0.121 0.000 1.134 35 K CA 0.229 56.604 56.287 0.147 0.000 1.203 35 K CB -0.920 31.651 32.500 0.118 0.000 0.768 35 K HN 0.248 nan 8.250 nan 0.000 0.501 36 F N 5.798 125.695 119.950 -0.089 0.000 2.543 36 F HA 0.232 4.759 4.527 0.000 0.000 0.375 36 F C 0.812 176.556 175.800 -0.094 0.000 1.075 36 F CA -0.157 57.743 58.000 -0.167 0.000 1.225 36 F CB 0.145 38.842 39.000 -0.504 0.000 1.099 36 F HN 0.304 nan 8.300 nan 0.000 0.561 37 I N 2.699 123.371 120.570 0.170 0.000 2.750 37 I HA 0.327 4.497 4.170 0.000 0.000 0.308 37 I C -0.134 176.173 176.117 0.317 0.000 1.016 37 I CA -1.270 60.154 61.300 0.207 0.000 1.098 37 I CB 1.907 39.995 38.000 0.147 0.000 1.279 37 I HN 0.408 nan 8.210 nan 0.000 0.454 38 K N 4.177 124.747 120.400 0.283 0.000 2.248 38 K HA 0.424 4.744 4.320 0.000 0.000 0.281 38 K C -0.733 175.941 176.600 0.122 0.000 1.054 38 K CA -0.463 55.965 56.287 0.234 0.000 0.903 38 K CB 0.842 33.444 32.500 0.170 0.000 1.077 38 K HN 0.480 nan 8.250 nan 0.000 0.474 39 R N 2.367 122.922 120.500 0.092 0.000 2.480 39 R HA 0.314 4.654 4.340 0.000 0.000 0.306 39 R C -1.230 175.078 176.300 0.013 0.000 0.958 39 R CA -0.301 55.826 56.100 0.045 0.000 0.861 39 R CB 1.795 32.119 30.300 0.040 0.000 1.171 39 R HN 0.604 nan 8.270 nan 0.000 0.445 40 T N 1.869 116.422 114.554 -0.002 0.000 2.945 40 T HA 0.577 4.927 4.350 0.000 0.000 0.286 40 T C -0.745 173.935 174.700 -0.033 0.000 1.025 40 T CA -0.627 61.459 62.100 -0.023 0.000 1.039 40 T CB 1.744 70.597 68.868 -0.025 0.000 1.068 40 T HN 0.549 nan 8.240 nan 0.000 0.497 41 T N 2.298 116.819 114.554 -0.056 0.000 3.011 41 T HA 0.358 4.708 4.350 0.000 0.000 0.303 41 T C -0.705 173.938 174.700 -0.095 0.000 0.997 41 T CA -0.918 61.139 62.100 -0.072 0.000 1.007 41 T CB 1.054 69.867 68.868 -0.092 0.000 1.017 41 T HN 0.381 nan 8.240 nan 0.000 0.443 42 K N 2.990 123.349 120.400 -0.068 0.000 2.276 42 K HA 0.566 4.886 4.320 0.000 0.000 0.285 42 K C -0.838 175.738 176.600 -0.040 0.000 1.062 42 K CA -0.695 55.553 56.287 -0.064 0.000 0.918 42 K CB 0.657 33.137 32.500 -0.034 0.000 1.055 42 K HN 0.226 nan 8.250 nan 0.000 0.477 43 L N 2.380 123.548 121.223 -0.092 0.000 2.319 43 L HA 0.325 4.665 4.340 0.000 0.000 0.267 43 L C -0.432 176.488 176.870 0.084 0.000 1.011 43 L CA -0.748 54.056 54.840 -0.060 0.000 0.818 43 L CB 1.230 43.036 42.059 -0.421 0.000 1.316 43 L HN 0.501 nan 8.230 nan 0.000 0.432 44 H N 0.507 119.517 119.070 -0.100 0.000 2.628 44 H HA 0.470 5.027 4.556 0.000 0.000 0.250 44 H C -0.036 175.320 175.328 0.046 0.000 1.442 44 H CA -0.682 55.356 56.048 -0.017 0.000 1.282 44 H CB 0.082 29.847 29.762 0.005 0.000 1.487 44 H HN 0.214 nan 8.280 nan 0.000 0.544 45 V N 0.809 120.802 119.914 0.131 0.000 3.816 45 V HA -0.011 4.109 4.120 0.000 0.000 0.281 45 V C 0.445 176.672 176.094 0.222 0.000 1.027 45 V CA -0.129 62.282 62.300 0.185 0.000 1.032 45 V CB 0.285 32.183 31.823 0.125 0.000 1.226 45 V HN 0.736 nan 8.190 nan 0.000 0.448 46 H N 0.306 119.436 119.070 0.101 0.000 3.013 46 H HA 0.447 5.003 4.556 0.000 0.000 0.326 46 H C -1.386 173.974 175.328 0.053 0.000 0.973 46 H CA -0.685 55.407 56.048 0.073 0.000 1.369 46 H CB 0.890 30.697 29.762 0.076 0.000 1.598 46 H HN 0.623 nan 8.280 nan 0.000 0.518 47 D N 3.947 124.146 120.400 -0.334 0.000 2.477 47 D HA 0.081 4.721 4.640 0.000 0.000 0.239 47 D C 0.401 176.463 176.300 -0.396 0.000 1.102 47 D CA -0.288 53.535 54.000 -0.296 0.000 0.901 47 D CB 0.782 41.508 40.800 -0.123 0.000 1.026 47 D HN 0.619 nan 8.370 nan 0.000 0.515 48 E N 2.169 122.059 120.200 -0.516 0.000 2.520 48 E HA -0.035 4.315 4.350 0.000 0.000 0.201 48 E C -0.011 176.518 176.600 -0.119 0.000 1.122 48 E CA 0.399 56.624 56.400 -0.291 0.000 0.896 48 E CB 0.289 29.906 29.700 -0.138 0.000 0.891 48 E HN 0.503 nan 8.360 nan 0.000 0.533 49 N N -0.474 118.161 118.700 -0.110 0.000 2.011 49 N HA -0.013 4.727 4.740 0.000 0.000 0.228 49 N C -0.264 175.216 175.510 -0.049 0.000 1.378 49 N CA 0.012 53.027 53.050 -0.058 0.000 0.852 49 N CB 0.462 38.922 38.487 -0.044 0.000 1.111 49 N HN -0.001 nan 8.380 nan 0.000 0.497 50 N N 1.646 120.308 118.700 -0.063 0.000 2.778 50 N HA -0.223 4.517 4.740 0.000 0.000 0.249 50 N C 0.694 176.183 175.510 -0.035 0.000 1.069 50 N CA 1.285 54.308 53.050 -0.045 0.000 0.831 50 N CB -1.475 36.994 38.487 -0.031 0.000 1.142 50 N HN 0.653 nan 8.380 nan 0.000 0.573 51 E N -1.263 118.915 120.200 -0.036 0.000 2.510 51 E HA -0.039 4.311 4.350 0.000 0.000 0.202 51 E C -0.398 176.189 176.600 -0.022 0.000 1.072 51 E CA 0.592 56.976 56.400 -0.026 0.000 0.883 51 E CB -0.064 29.621 29.700 -0.024 0.000 0.818 51 E HN 0.423 nan 8.360 nan 0.000 0.548 52 C N 1.525 120.809 119.300 -0.026 0.000 2.319 52 C HA 0.681 5.141 4.460 0.000 0.000 0.335 52 C C 0.810 175.787 174.990 -0.021 0.000 1.274 52 C CA -0.601 58.405 59.018 -0.021 0.000 1.806 52 C CB 0.820 28.547 27.740 -0.021 0.000 2.329 52 C HN 0.438 nan 8.230 nan 0.000 0.524 53 G N 1.834 110.623 108.800 -0.018 0.000 2.410 53 G HA2 0.560 4.520 3.960 0.000 0.000 0.330 53 G HA3 0.560 4.520 3.960 0.000 0.000 0.330 53 G C -0.465 174.423 174.900 -0.020 0.000 1.142 53 G CA -0.534 44.555 45.100 -0.018 0.000 0.902 53 G HN 0.915 nan 8.290 nan 0.000 0.491 54 I N 0.693 121.250 120.570 -0.022 0.000 2.710 54 I HA 0.343 4.513 4.170 0.000 0.000 0.286 54 I C 1.430 177.534 176.117 -0.022 0.000 1.181 54 I CA 1.663 62.949 61.300 -0.024 0.000 1.430 54 I CB 0.749 38.734 38.000 -0.025 0.000 1.367 54 I HN 1.023 nan 8.210 nan 0.000 0.577 55 G N 4.617 113.402 108.800 -0.024 0.000 2.253 55 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 55 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 55 G C 0.052 174.941 174.900 -0.019 0.000 0.998 55 G CA 0.273 45.360 45.100 -0.021 0.000 0.621 55 G HN 0.691 nan 8.290 nan 0.000 0.524 56 D N 0.008 120.397 120.400 -0.018 0.000 2.382 56 D HA 0.428 5.068 4.640 0.000 0.000 0.240 56 D C 0.614 176.905 176.300 -0.015 0.000 1.146 56 D CA 0.099 54.090 54.000 -0.015 0.000 0.897 56 D CB 1.353 42.145 40.800 -0.014 0.000 1.197 56 D HN 0.196 nan 8.370 nan 0.000 0.432 57 V N 2.831 122.738 119.914 -0.012 0.000 2.320 57 V HA 0.267 4.387 4.120 0.000 0.000 0.265 57 V C 0.393 176.484 176.094 -0.005 0.000 1.048 57 V CA -0.406 61.887 62.300 -0.011 0.000 0.865 57 V CB 0.339 32.156 31.823 -0.011 0.000 1.043 57 V HN 0.387 nan 8.190 nan 0.000 0.474 58 V N 2.174 122.087 119.914 -0.002 0.000 3.234 58 V HA 0.812 4.932 4.120 0.000 0.000 0.317 58 V C -0.488 175.619 176.094 0.021 0.000 1.147 58 V CA -0.792 61.513 62.300 0.008 0.000 1.037 58 V CB 2.175 34.002 31.823 0.008 0.000 1.148 58 V HN 0.757 nan 8.190 nan 0.000 0.455 59 E N 0.274 120.497 120.200 0.037 0.000 2.356 59 E HA 0.696 5.046 4.350 0.000 0.000 0.275 59 E C -1.467 175.190 176.600 0.094 0.000 0.904 59 E CA -0.809 55.628 56.400 0.061 0.000 0.757 59 E CB 2.445 32.175 29.700 0.050 0.000 1.232 59 E HN 0.925 nan 8.360 nan 0.000 0.442 60 I N -0.870 119.794 120.570 0.157 0.000 3.509 60 I HA 0.672 4.842 4.170 0.000 0.000 0.311 60 I C -1.340 174.932 176.117 0.258 0.000 1.178 60 I CA -1.109 60.325 61.300 0.224 0.000 0.963 60 I CB 1.336 39.529 38.000 0.322 0.000 1.352 60 I HN 0.806 nan 8.210 nan 0.000 0.482 61 R N 0.266 120.897 120.500 0.217 0.000 2.710 61 R HA 0.550 4.890 4.340 0.000 0.000 0.270 61 R C -1.327 174.578 176.300 -0.658 0.000 1.021 61 R CA -0.792 55.224 56.100 -0.141 0.000 0.889 61 R CB 1.973 32.196 30.300 -0.129 0.000 1.243 61 R HN 0.717 nan 8.270 nan 0.000 0.464 62 E N 1.426 120.788 120.200 -1.397 0.000 2.289 62 E HA 0.373 4.723 4.350 0.000 0.000 0.278 62 E C -0.559 175.630 176.600 -0.685 0.000 1.032 62 E CA -0.518 54.861 56.400 -1.701 0.000 0.854 62 E CB 0.948 29.726 29.700 -1.537 0.000 1.046 62 E HN 0.729 nan 8.360 nan 0.000 0.409 63 C N 2.548 121.575 119.300 -0.456 0.000 3.275 63 C HA 0.580 5.040 4.460 0.000 0.000 0.373 63 C C -0.079 174.833 174.990 -0.129 0.000 1.934 63 C CA -1.184 57.703 59.018 -0.218 0.000 1.228 63 C CB 0.404 28.063 27.740 -0.136 0.000 2.317 63 C HN 1.003 nan 8.230 nan 0.000 0.437 64 R N 2.144 122.594 120.500 -0.082 0.000 2.583 64 R HA 0.166 4.506 4.340 0.000 0.000 0.274 64 R C -1.989 174.290 176.300 -0.036 0.000 0.998 64 R CA 0.035 56.103 56.100 -0.053 0.000 1.081 64 R CB 0.237 30.509 30.300 -0.047 0.000 0.940 64 R HN 0.673 nan 8.270 nan 0.000 0.413 65 P HA -0.004 nan 4.420 nan 0.000 0.262 65 P C 0.094 177.379 177.300 -0.024 0.000 1.455 65 P CA 0.095 63.193 63.100 -0.003 0.000 1.217 65 P CB 0.165 31.865 31.700 0.000 0.000 1.625 66 L N 1.486 122.683 121.223 -0.042 0.000 2.353 66 L HA 0.018 4.358 4.340 0.000 0.000 0.220 66 L C 1.383 178.209 176.870 -0.072 0.000 1.133 66 L CA 1.220 56.000 54.840 -0.099 0.000 0.798 66 L CB -1.017 40.910 42.059 -0.219 0.000 0.922 66 L HN 0.417 nan 8.230 nan 0.000 0.445 67 S N -1.719 113.964 115.700 -0.029 0.000 2.645 67 S HA 0.250 4.720 4.470 0.000 0.000 0.268 67 S C -1.150 173.446 174.600 -0.005 0.000 1.110 67 S CA -1.130 57.062 58.200 -0.013 0.000 0.823 67 S CB 0.554 63.753 63.200 -0.002 0.000 1.091 67 S HN 0.088 nan 8.310 nan 0.000 0.466 68 K N 1.611 122.004 120.400 -0.010 0.000 2.484 68 K HA 0.222 4.542 4.320 0.000 0.000 0.280 68 K C 1.103 177.669 176.600 -0.057 0.000 1.013 68 K CA 1.407 57.678 56.287 -0.027 0.000 1.029 68 K CB -0.144 32.341 32.500 -0.024 0.000 0.902 68 K HN 1.419 nan 8.250 nan 0.000 0.481 69 T N 0.002 114.500 114.554 -0.092 0.000 8.089 69 T HA -0.276 4.074 4.350 0.000 0.000 0.315 69 T C -0.073 174.557 174.700 -0.117 0.000 2.025 69 T CA 1.846 63.820 62.100 -0.210 0.000 3.021 69 T CB -1.323 67.257 68.868 -0.480 0.000 2.356 69 T HN 0.739 nan 8.240 nan 0.000 1.220 70 K N 0.723 121.126 120.400 0.006 0.000 2.404 70 K HA 0.623 4.943 4.320 0.000 0.000 0.257 70 K C 0.076 176.748 176.600 0.120 0.000 1.026 70 K CA -0.111 56.235 56.287 0.099 0.000 0.951 70 K CB 0.773 33.326 32.500 0.089 0.000 1.203 70 K HN 0.253 nan 8.250 nan 0.000 0.446 71 S N 2.547 118.394 115.700 0.245 0.000 2.787 71 S HA 0.178 4.648 4.470 0.000 0.000 0.255 71 S C -0.945 173.828 174.600 0.289 0.000 1.051 71 S CA -0.581 57.764 58.200 0.241 0.000 1.124 71 S CB 0.230 63.578 63.200 0.247 0.000 1.104 71 S HN 0.461 nan 8.310 nan 0.000 0.623 72 W N 1.523 122.847 121.300 0.041 0.000 2.781 72 W HA 0.701 5.361 4.660 0.000 0.000 0.345 72 W C -0.171 176.398 176.519 0.082 0.000 1.085 72 W CA -0.549 56.826 57.345 0.051 0.000 1.198 72 W CB 0.908 30.398 29.460 0.050 0.000 1.423 72 W HN -0.273 nan 8.180 nan 0.000 0.532 73 T N 3.623 118.338 114.554 0.269 0.000 2.876 73 T HA 0.332 4.682 4.350 0.000 0.000 0.289 73 T C -0.738 174.063 174.700 0.168 0.000 1.014 73 T CA -0.726 61.505 62.100 0.218 0.000 0.986 73 T CB 1.316 70.285 68.868 0.169 0.000 1.021 73 T HN 0.347 nan 8.240 nan 0.000 0.458 74 L N 4.706 126.004 121.223 0.124 0.000 2.485 74 L HA 0.212 4.552 4.340 0.000 0.000 0.275 74 L C 1.103 178.010 176.870 0.062 0.000 1.207 74 L CA 0.516 55.404 54.840 0.080 0.000 0.855 74 L CB 0.755 42.833 42.059 0.032 0.000 1.114 74 L HN 0.708 nan 8.230 nan 0.000 0.485 75 V N 2.961 122.909 119.914 0.056 0.000 3.013 75 V HA 0.374 4.494 4.120 0.000 0.000 0.238 75 V C 0.546 176.655 176.094 0.025 0.000 1.161 75 V CA 0.469 62.792 62.300 0.039 0.000 1.170 75 V CB 0.082 31.930 31.823 0.042 0.000 0.917 75 V HN 1.016 nan 8.190 nan 0.000 0.478 76 R N -1.003 119.512 120.500 0.025 0.000 2.765 76 R HA 0.648 4.988 4.340 0.000 0.000 0.277 76 R C -1.956 174.352 176.300 0.013 0.000 1.028 76 R CA -0.575 55.533 56.100 0.015 0.000 0.860 76 R CB 1.460 31.768 30.300 0.013 0.000 1.270 76 R HN 0.002 nan 8.270 nan 0.000 0.484 77 V N 1.091 121.009 119.914 0.006 0.000 2.837 77 V HA 0.381 4.501 4.120 0.000 0.000 0.310 77 V C 0.603 176.699 176.094 0.003 0.000 1.059 77 V CA -0.440 61.862 62.300 0.003 0.000 1.004 77 V CB 1.643 33.465 31.823 -0.002 0.000 1.045 77 V HN 0.718 nan 8.190 nan 0.000 0.465 78 V N 0.677 120.591 119.914 0.001 0.000 3.029 78 V HA 0.318 4.438 4.120 0.000 0.000 0.230 78 V C 0.230 176.323 176.094 -0.003 0.000 1.254 78 V CA 0.292 62.592 62.300 -0.000 0.000 1.276 78 V CB 0.520 32.343 31.823 0.000 0.000 1.080 78 V HN 0.822 nan 8.190 nan 0.000 0.495 79 E N 0.218 120.415 120.200 -0.005 0.000 2.336 79 E HA 0.502 4.853 4.350 0.000 0.000 0.267 79 E C -0.293 176.303 176.600 -0.007 0.000 0.906 79 E CA -0.578 55.818 56.400 -0.006 0.000 0.781 79 E CB 1.718 31.413 29.700 -0.008 0.000 1.261 79 E HN 0.263 nan 8.360 nan 0.000 0.436 80 K N 1.355 121.751 120.400 -0.007 0.000 2.520 80 K HA 0.547 4.867 4.320 0.000 0.000 0.205 80 K C 0.774 177.368 176.600 -0.009 0.000 1.035 80 K CA 0.531 56.813 56.287 -0.008 0.000 1.188 80 K CB 0.027 32.523 32.500 -0.007 0.000 0.894 80 K HN 0.560 nan 8.250 nan 0.000 0.497 81 A N -0.925 121.888 122.820 -0.010 0.000 1.282 81 A HA -0.322 3.998 4.320 0.000 0.000 0.224 81 A C 1.466 179.044 177.584 -0.010 0.000 0.457 81 A CA 2.041 54.072 52.037 -0.011 0.000 1.095 81 A CB -1.676 17.316 19.000 -0.013 0.000 1.470 81 A HN 0.784 nan 8.150 nan 0.000 0.723 82 V N -1.558 118.351 119.914 -0.009 0.000 3.310 82 V HA 0.235 4.355 4.120 0.000 0.000 0.253 82 V C 0.347 176.437 176.094 -0.007 0.000 1.782 82 V CA 0.642 62.937 62.300 -0.008 0.000 1.024 82 V CB -0.092 31.727 31.823 -0.008 0.000 0.927 82 V HN 0.795 nan 8.190 nan 0.000 0.360 83 L N 0.000 121.219 121.223 -0.007 0.000 0.000 83 L HA 0.000 4.340 4.340 0.000 0.000 0.000 83 L CA 0.000 54.836 54.840 -0.007 0.000 0.000 83 L CB 0.000 42.055 42.059 -0.007 0.000 0.000 83 L HN 0.000 nan 8.230 nan 0.000 0.000