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 2z4k_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 0.000 176.597 176.600 -0.005 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N -0.997 119.571 120.570 -0.004 0.000 2.769 4 I HA 0.533 4.703 4.170 -0.000 0.000 0.298 4 I C -0.805 175.313 176.117 0.001 0.000 1.128 4 I CA -0.802 60.492 61.300 -0.010 0.000 1.031 4 I CB 1.793 39.782 38.000 -0.019 0.000 1.235 4 I HN 0.418 nan 8.210 nan 0.000 0.423 5 R N 2.664 123.163 120.500 -0.002 0.000 2.316 5 R HA 0.627 4.967 4.340 -0.000 0.000 0.314 5 R C -0.451 175.877 176.300 0.047 0.000 1.069 5 R CA -0.116 55.998 56.100 0.025 0.000 0.959 5 R CB 0.544 30.859 30.300 0.025 0.000 0.987 5 R HN 0.939 nan 8.270 nan 0.000 0.446 6 T N 0.284 114.890 114.554 0.087 0.000 2.864 6 T HA 0.662 5.012 4.350 -0.000 0.000 0.299 6 T C -0.469 174.324 174.700 0.155 0.000 1.166 6 T CA -1.028 61.157 62.100 0.140 0.000 1.007 6 T CB 1.395 70.317 68.868 0.089 0.000 1.219 6 T HN 0.315 nan 8.240 nan 0.000 0.506 7 L N 0.992 122.329 121.223 0.190 0.000 2.388 7 L HA 0.694 5.034 4.340 -0.000 0.000 0.264 7 L C -0.623 176.278 176.870 0.051 0.000 0.998 7 L CA -1.263 53.634 54.840 0.095 0.000 0.817 7 L CB 2.229 44.320 42.059 0.054 0.000 1.338 7 L HN 0.892 nan 8.230 nan 0.000 0.414 8 Q N 0.746 120.549 119.800 0.006 0.000 2.340 8 Q HA 0.845 5.185 4.340 -0.000 0.000 0.268 8 Q C -0.795 175.182 176.000 -0.037 0.000 1.031 8 Q CA -0.764 55.034 55.803 -0.007 0.000 0.804 8 Q CB 2.597 31.331 28.738 -0.006 0.000 1.286 8 Q HN 0.777 nan 8.270 nan 0.000 0.448 9 G N 1.775 110.549 108.800 -0.042 0.000 2.690 9 G HA2 0.498 4.458 3.960 -0.000 0.000 0.293 9 G HA3 0.498 4.458 3.960 -0.000 0.000 0.293 9 G C -1.315 173.555 174.900 -0.050 0.000 1.399 9 G CA -1.349 43.716 45.100 -0.060 0.000 0.890 9 G HN 0.795 nan 8.290 nan 0.000 0.485 10 R N -0.029 120.440 120.500 -0.052 0.000 2.491 10 R HA 0.420 4.760 4.340 -0.000 0.000 0.283 10 R C -0.577 175.694 176.300 -0.048 0.000 1.072 10 R CA -0.577 55.498 56.100 -0.043 0.000 1.048 10 R CB 1.050 31.326 30.300 -0.039 0.000 0.983 10 R HN 0.119 nan 8.270 nan 0.000 0.450 11 V N 4.690 124.580 119.914 -0.039 0.000 2.421 11 V HA -0.060 4.060 4.120 -0.000 0.000 0.271 11 V C 1.218 177.287 176.094 -0.042 0.000 1.031 11 V CA 0.056 62.332 62.300 -0.041 0.000 1.032 11 V CB 1.099 32.905 31.823 -0.029 0.000 1.009 11 V HN 0.822 nan 8.190 nan 0.000 0.477 12 V N 4.376 124.257 119.914 -0.054 0.000 3.235 12 V HA 0.192 4.312 4.120 -0.000 0.000 0.259 12 V C 0.878 176.947 176.094 -0.042 0.000 1.133 12 V CA 1.491 63.761 62.300 -0.050 0.000 1.128 12 V CB 0.777 32.562 31.823 -0.065 0.000 0.757 12 V HN 0.839 nan 8.190 nan 0.000 0.469 13 S N -0.332 115.343 115.700 -0.043 0.000 2.543 13 S HA 0.457 4.927 4.470 -0.000 0.000 0.273 13 S C -1.743 172.846 174.600 -0.019 0.000 1.152 13 S CA -0.479 57.704 58.200 -0.028 0.000 0.910 13 S CB 1.720 64.902 63.200 -0.030 0.000 1.105 13 S HN 0.372 nan 8.310 nan 0.000 0.465 14 D N 2.837 123.232 120.400 -0.008 0.000 2.586 14 D HA 0.355 4.995 4.640 -0.000 0.000 0.254 14 D C -0.412 175.890 176.300 0.004 0.000 1.248 14 D CA -0.273 53.725 54.000 -0.002 0.000 0.843 14 D CB 0.252 41.047 40.800 -0.007 0.000 1.332 14 D HN 0.588 nan 8.370 nan 0.000 0.523 15 K N 1.424 121.831 120.400 0.012 0.000 2.564 15 K HA 0.324 4.644 4.320 -0.000 0.000 0.201 15 K C 0.207 176.820 176.600 0.022 0.000 1.086 15 K CA -0.216 56.079 56.287 0.014 0.000 1.062 15 K CB 1.024 33.531 32.500 0.012 0.000 0.849 15 K HN 0.219 nan 8.250 nan 0.000 0.529 16 M N 1.079 120.697 119.600 0.029 0.000 2.528 16 M HA 0.258 4.738 4.480 -0.000 0.000 0.321 16 M C -0.505 175.819 176.300 0.039 0.000 1.153 16 M CA -0.628 54.696 55.300 0.039 0.000 0.951 16 M CB 2.136 34.771 32.600 0.058 0.000 1.705 16 M HN -0.038 nan 8.290 nan 0.000 0.451 17 E N 2.305 122.530 120.200 0.042 0.000 2.383 17 E HA 0.006 4.356 4.350 -0.000 0.000 0.257 17 E C -0.190 176.449 176.600 0.064 0.000 1.079 17 E CA 0.347 56.773 56.400 0.042 0.000 0.934 17 E CB 0.151 29.876 29.700 0.041 0.000 0.978 17 E HN 0.536 nan 8.360 nan 0.000 0.462 18 K N 0.359 120.782 120.400 0.038 0.000 3.572 18 K HA -0.186 4.134 4.320 -0.000 0.000 0.306 18 K C -0.298 176.340 176.600 0.063 0.000 1.286 18 K CA 0.986 57.283 56.287 0.016 0.000 1.010 18 K CB -0.977 31.588 32.500 0.109 0.000 1.268 18 K HN 0.321 nan 8.250 nan 0.000 0.438 19 S N 0.587 116.346 115.700 0.098 0.000 2.462 19 S HA 0.623 5.093 4.470 -0.000 0.000 0.294 19 S C -0.171 174.474 174.600 0.075 0.000 1.144 19 S CA -0.612 57.663 58.200 0.125 0.000 1.088 19 S CB 1.355 64.632 63.200 0.129 0.000 1.009 19 S HN 0.198 nan 8.310 nan 0.000 0.484 20 I N 2.773 123.386 120.570 0.072 0.000 2.533 20 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 20 I C -0.880 175.241 176.117 0.007 0.000 1.056 20 I CA -0.858 60.459 61.300 0.029 0.000 1.057 20 I CB 2.057 40.061 38.000 0.007 0.000 1.240 20 I HN 0.284 nan 8.210 nan 0.000 0.423 21 V N 6.992 126.882 119.914 -0.039 0.000 2.465 21 V HA 0.452 4.572 4.120 -0.000 0.000 0.279 21 V C -0.020 175.998 176.094 -0.126 0.000 1.045 21 V CA -0.446 61.770 62.300 -0.140 0.000 0.938 21 V CB 1.531 33.254 31.823 -0.168 0.000 0.986 21 V HN 0.401 nan 8.190 nan 0.000 0.467 22 V N 3.059 122.875 119.914 -0.163 0.000 2.914 22 V HA 0.898 5.018 4.120 -0.000 0.000 0.314 22 V C 0.126 176.123 176.094 -0.162 0.000 1.084 22 V CA -0.725 61.495 62.300 -0.133 0.000 0.963 22 V CB 2.015 33.774 31.823 -0.107 0.000 1.025 22 V HN 0.994 nan 8.190 nan 0.000 0.432 23 A N 3.802 126.546 122.820 -0.127 0.000 2.340 23 A HA 0.970 5.289 4.320 -0.000 0.000 0.331 23 A C -0.676 176.835 177.584 -0.122 0.000 1.140 23 A CA -0.634 51.328 52.037 -0.125 0.000 0.801 23 A CB 1.052 19.996 19.000 -0.092 0.000 1.234 23 A HN 0.993 nan 8.150 nan 0.000 0.469 24 I N 0.289 120.781 120.570 -0.129 0.000 2.517 24 I HA 0.363 4.533 4.170 -0.000 0.000 0.280 24 I C -0.241 175.814 176.117 -0.104 0.000 1.061 24 I CA -0.509 60.716 61.300 -0.124 0.000 1.091 24 I CB 1.174 39.077 38.000 -0.161 0.000 1.205 24 I HN 0.662 nan 8.210 nan 0.000 0.459 25 E N 6.079 126.221 120.200 -0.097 0.000 2.416 25 E HA 0.511 4.861 4.350 -0.000 0.000 0.254 25 E C -0.344 176.187 176.600 -0.116 0.000 1.241 25 E CA -0.678 55.669 56.400 -0.089 0.000 0.969 25 E CB 0.640 30.283 29.700 -0.094 0.000 0.999 25 E HN 0.720 nan 8.360 nan 0.000 0.481 26 R N -0.285 120.158 120.500 -0.094 0.000 2.979 26 R HA 0.244 4.584 4.340 -0.000 0.000 0.245 26 R C -1.540 174.809 176.300 0.083 0.000 1.104 26 R CA -0.747 55.301 56.100 -0.087 0.000 1.056 26 R CB 0.056 30.338 30.300 -0.030 0.000 1.265 26 R HN 0.197 nan 8.270 nan 0.000 0.470 27 F N 1.437 121.433 119.950 0.076 0.000 2.403 27 F HA 0.683 5.210 4.527 0.000 0.000 0.320 27 F C 0.612 176.509 175.800 0.162 0.000 1.176 27 F CA -0.893 57.195 58.000 0.146 0.000 1.206 27 F CB 1.570 40.678 39.000 0.180 0.000 1.235 27 F HN 0.367 nan 8.300 nan 0.000 0.565 28 V N 2.073 122.232 119.914 0.407 0.000 2.903 28 V HA 0.247 4.367 4.120 -0.000 0.000 0.289 28 V C -1.125 174.870 176.094 -0.165 0.000 1.355 28 V CA -1.154 61.228 62.300 0.138 0.000 0.953 28 V CB 1.832 33.686 31.823 0.053 0.000 1.102 28 V HN 0.793 nan 8.190 nan 0.000 0.435 29 K N 5.742 125.861 120.400 -0.467 0.000 2.297 29 K HA 0.321 4.641 4.320 -0.000 0.000 0.286 29 K C -0.145 176.244 176.600 -0.352 0.000 1.053 29 K CA -0.457 55.309 56.287 -0.868 0.000 0.940 29 K CB 0.449 32.441 32.500 -0.848 0.000 1.019 29 K HN 0.928 nan 8.250 nan 0.000 0.475 30 H N 6.477 125.354 119.070 -0.321 0.000 2.975 30 H HA 0.033 4.589 4.556 -0.000 0.000 0.303 30 H C -1.797 173.420 175.328 -0.185 0.000 1.023 30 H CA -1.593 54.346 56.048 -0.180 0.000 1.473 30 H CB 1.177 30.901 29.762 -0.064 0.000 1.498 30 H HN 0.538 nan 8.280 nan 0.000 0.549 31 P HA -0.011 nan 4.420 nan 0.000 0.299 31 P C 0.673 177.982 177.300 0.016 0.000 1.515 31 P CA 0.788 63.860 63.100 -0.046 0.000 0.770 31 P CB -0.195 31.435 31.700 -0.116 0.000 1.614 32 I N -4.370 116.250 120.570 0.084 0.000 3.855 32 I HA 0.027 4.197 4.170 -0.000 0.000 0.401 32 I C 0.206 176.344 176.117 0.035 0.000 0.804 32 I CA 0.015 61.296 61.300 -0.031 0.000 1.198 32 I CB 0.166 38.061 38.000 -0.174 0.000 3.294 32 I HN -0.217 nan 8.210 nan 0.000 0.933 33 Y N -0.105 120.113 120.300 -0.137 0.000 2.423 33 Y HA 0.310 4.860 4.550 -0.000 0.000 0.257 33 Y C 1.936 177.768 175.900 -0.113 0.000 1.087 33 Y CA 0.215 58.161 58.100 -0.256 0.000 1.258 33 Y CB 1.372 39.452 38.460 -0.634 0.000 1.237 33 Y HN 0.283 nan 8.280 nan 0.000 0.517 34 G N 1.598 110.444 108.800 0.077 0.000 2.779 34 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.230 34 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.230 34 G C 0.480 175.339 174.900 -0.067 0.000 1.243 34 G CA 0.607 45.700 45.100 -0.012 0.000 0.769 34 G HN 0.265 nan 8.290 nan 0.000 0.516 35 K N 1.451 121.885 120.400 0.056 0.000 2.569 35 K HA 0.272 4.592 4.320 -0.000 0.000 0.280 35 K C -0.470 176.160 176.600 0.049 0.000 0.984 35 K CA 0.183 56.538 56.287 0.112 0.000 1.064 35 K CB -0.367 32.191 32.500 0.096 0.000 0.866 35 K HN 0.157 nan 8.250 nan 0.000 0.492 36 F N 5.314 125.253 119.950 -0.018 0.000 2.410 36 F HA 0.381 4.908 4.527 0.000 0.000 0.349 36 F C -0.048 175.728 175.800 -0.040 0.000 1.117 36 F CA -0.690 57.279 58.000 -0.052 0.000 1.104 36 F CB 0.671 39.545 39.000 -0.210 0.000 1.122 36 F HN 0.265 nan 8.300 nan 0.000 0.483 37 I N 3.385 124.055 120.570 0.166 0.000 2.404 37 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 37 I C -0.037 176.218 176.117 0.230 0.000 0.992 37 I CA -0.946 60.448 61.300 0.158 0.000 1.149 37 I CB 1.575 39.647 38.000 0.120 0.000 1.315 37 I HN 0.388 nan 8.210 nan 0.000 0.446 38 K N 6.246 126.804 120.400 0.263 0.000 2.278 38 K HA 0.268 4.587 4.320 -0.000 0.000 0.289 38 K C -0.249 176.441 176.600 0.150 0.000 1.080 38 K CA -0.312 56.159 56.287 0.308 0.000 0.934 38 K CB 0.242 32.926 32.500 0.306 0.000 1.093 38 K HN 0.454 nan 8.250 nan 0.000 0.459 39 R N 1.352 121.921 120.500 0.116 0.000 2.543 39 R HA 0.408 4.748 4.340 -0.000 0.000 0.268 39 R C -0.490 175.818 176.300 0.013 0.000 1.067 39 R CA -0.074 56.056 56.100 0.050 0.000 1.142 39 R CB 1.477 31.797 30.300 0.034 0.000 1.110 39 R HN 0.566 nan 8.270 nan 0.000 0.549 40 T N -0.191 114.357 114.554 -0.009 0.000 2.903 40 T HA 0.585 4.935 4.350 -0.000 0.000 0.299 40 T C -1.043 173.625 174.700 -0.054 0.000 1.093 40 T CA -0.809 61.268 62.100 -0.038 0.000 1.002 40 T CB 2.078 70.925 68.868 -0.035 0.000 1.127 40 T HN 0.464 nan 8.240 nan 0.000 0.488 41 T N 2.089 116.592 114.554 -0.085 0.000 2.886 41 T HA 0.468 4.818 4.350 -0.000 0.000 0.292 41 T C -0.749 173.866 174.700 -0.141 0.000 1.012 41 T CA -0.877 61.160 62.100 -0.104 0.000 0.982 41 T CB 1.660 70.453 68.868 -0.125 0.000 1.018 41 T HN 0.358 nan 8.240 nan 0.000 0.451 42 K N 2.761 123.080 120.400 -0.135 0.000 2.292 42 K HA 0.491 4.811 4.320 -0.000 0.000 0.270 42 K C -1.048 175.401 176.600 -0.253 0.000 1.062 42 K CA -0.662 55.509 56.287 -0.193 0.000 0.916 42 K CB 0.597 32.996 32.500 -0.168 0.000 1.166 42 K HN 0.249 nan 8.250 nan 0.000 0.458 43 L N 2.488 123.522 121.223 -0.314 0.000 2.334 43 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 43 L C -0.366 176.310 176.870 -0.323 0.000 1.020 43 L CA -0.566 54.098 54.840 -0.293 0.000 0.812 43 L CB 1.183 42.958 42.059 -0.473 0.000 1.264 43 L HN 0.495 nan 8.230 nan 0.000 0.439 44 H N 0.869 119.910 119.070 -0.048 0.000 2.680 44 H HA 0.456 5.012 4.556 -0.000 0.000 0.260 44 H C -0.368 175.010 175.328 0.084 0.000 1.328 44 H CA -0.613 55.447 56.048 0.019 0.000 1.269 44 H CB 0.361 30.143 29.762 0.034 0.000 1.446 44 H HN 0.206 nan 8.280 nan 0.000 0.527 45 V N 1.303 121.301 119.914 0.141 0.000 3.185 45 V HA 0.017 4.137 4.120 -0.000 0.000 0.305 45 V C 0.419 176.644 176.094 0.217 0.000 1.090 45 V CA -0.357 62.059 62.300 0.194 0.000 1.107 45 V CB 0.655 32.553 31.823 0.126 0.000 1.061 45 V HN 0.721 nan 8.190 nan 0.000 0.480 46 H N 1.480 120.616 119.070 0.111 0.000 2.511 46 H HA 0.470 5.026 4.556 0.000 0.000 0.328 46 H C -0.962 174.401 175.328 0.058 0.000 1.044 46 H CA -0.780 55.314 56.048 0.077 0.000 1.212 46 H CB 1.063 30.867 29.762 0.071 0.000 1.428 46 H HN 0.644 nan 8.280 nan 0.000 0.483 47 D N 4.117 124.298 120.400 -0.364 0.000 2.517 47 D HA 0.059 4.699 4.640 -0.000 0.000 0.301 47 D C 0.886 176.937 176.300 -0.415 0.000 1.202 47 D CA -0.264 53.549 54.000 -0.311 0.000 0.910 47 D CB 0.273 41.000 40.800 -0.121 0.000 1.021 47 D HN 0.702 nan 8.370 nan 0.000 0.499 48 E N 1.144 120.915 120.200 -0.715 0.000 2.284 48 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 48 E C 0.306 176.826 176.600 -0.133 0.000 1.008 48 E CA 1.001 57.184 56.400 -0.361 0.000 0.829 48 E CB 0.345 29.959 29.700 -0.144 0.000 0.744 48 E HN 0.440 nan 8.360 nan 0.000 0.491 49 N N -0.187 118.440 118.700 -0.122 0.000 2.282 49 N HA 0.008 4.748 4.740 -0.000 0.000 0.185 49 N C -0.293 175.187 175.510 -0.051 0.000 1.099 49 N CA 0.399 53.413 53.050 -0.061 0.000 0.878 49 N CB 0.345 38.805 38.487 -0.045 0.000 0.993 49 N HN 0.121 nan 8.380 nan 0.000 0.481 50 N N 0.287 118.947 118.700 -0.067 0.000 2.753 50 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 50 N C 0.639 176.130 175.510 -0.032 0.000 1.097 50 N CA 1.041 54.065 53.050 -0.043 0.000 0.786 50 N CB -1.077 37.394 38.487 -0.027 0.000 1.137 50 N HN 0.601 nan 8.380 nan 0.000 0.566 51 E N -0.743 119.436 120.200 -0.035 0.000 2.118 51 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 51 E C 0.633 177.221 176.600 -0.020 0.000 0.992 51 E CA 1.421 57.807 56.400 -0.024 0.000 0.804 51 E CB -0.362 29.324 29.700 -0.024 0.000 0.741 51 E HN 0.627 nan 8.360 nan 0.000 0.458 52 C N 0.746 120.032 119.300 -0.022 0.000 2.365 52 C HA 0.846 5.306 4.460 -0.000 0.000 0.351 52 C C 0.832 175.812 174.990 -0.017 0.000 1.240 52 C CA -0.482 58.526 59.018 -0.017 0.000 2.062 52 C CB 0.822 28.552 27.740 -0.016 0.000 2.387 52 C HN 0.343 nan 8.230 nan 0.000 0.537 53 G N 1.111 109.903 108.800 -0.014 0.000 2.938 53 G HA2 0.612 4.572 3.960 -0.000 0.000 0.258 53 G HA3 0.612 4.572 3.960 -0.000 0.000 0.258 53 G C -0.761 174.131 174.900 -0.014 0.000 1.356 53 G CA -1.006 44.086 45.100 -0.013 0.000 1.052 53 G HN 1.074 nan 8.290 nan 0.000 0.550 54 I N -0.210 120.352 120.570 -0.013 0.000 2.575 54 I HA 0.399 4.569 4.170 -0.000 0.000 0.285 54 I C 1.437 177.545 176.117 -0.016 0.000 1.085 54 I CA 1.484 62.774 61.300 -0.016 0.000 1.403 54 I CB 1.009 39.000 38.000 -0.014 0.000 1.409 54 I HN 1.094 nan 8.210 nan 0.000 0.557 55 G N 4.627 113.415 108.800 -0.019 0.000 2.304 55 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 55 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 55 G C -0.031 174.858 174.900 -0.018 0.000 1.014 55 G CA 0.268 45.357 45.100 -0.018 0.000 0.619 55 G HN 0.687 nan 8.290 nan 0.000 0.525 56 D N 0.723 121.113 120.400 -0.017 0.000 2.417 56 D HA 0.409 5.049 4.640 -0.000 0.000 0.250 56 D C 0.618 176.907 176.300 -0.018 0.000 1.166 56 D CA -0.004 53.987 54.000 -0.015 0.000 0.881 56 D CB 1.534 42.325 40.800 -0.014 0.000 1.164 56 D HN 0.199 nan 8.370 nan 0.000 0.467 57 V N 4.068 123.972 119.914 -0.017 0.000 2.352 57 V HA 0.137 4.257 4.120 -0.000 0.000 0.253 57 V C 0.591 176.677 176.094 -0.014 0.000 1.083 57 V CA -0.325 61.964 62.300 -0.019 0.000 0.993 57 V CB -0.121 31.691 31.823 -0.018 0.000 1.111 57 V HN 0.384 nan 8.190 nan 0.000 0.490 58 V N 2.160 122.066 119.914 -0.013 0.000 3.193 58 V HA 0.764 4.884 4.120 -0.000 0.000 0.320 58 V C -0.317 175.779 176.094 0.004 0.000 1.112 58 V CA -0.825 61.472 62.300 -0.004 0.000 1.026 58 V CB 2.102 33.924 31.823 -0.002 0.000 1.128 58 V HN 0.774 nan 8.190 nan 0.000 0.452 59 E N 1.268 121.480 120.200 0.020 0.000 2.275 59 E HA 0.604 4.954 4.350 -0.000 0.000 0.270 59 E C -1.467 175.176 176.600 0.072 0.000 0.882 59 E CA -0.808 55.615 56.400 0.039 0.000 0.758 59 E CB 2.263 31.983 29.700 0.033 0.000 1.195 59 E HN 0.915 nan 8.360 nan 0.000 0.419 60 I N 0.116 120.761 120.570 0.125 0.000 3.457 60 I HA 0.712 4.882 4.170 -0.000 0.000 0.307 60 I C -1.370 174.919 176.117 0.286 0.000 1.138 60 I CA -1.140 60.278 61.300 0.196 0.000 0.974 60 I CB 1.300 39.451 38.000 0.252 0.000 1.324 60 I HN 0.688 nan 8.210 nan 0.000 0.485 61 R N 0.237 120.902 120.500 0.275 0.000 2.739 61 R HA 0.559 4.899 4.340 -0.000 0.000 0.271 61 R C -1.036 175.027 176.300 -0.396 0.000 1.010 61 R CA -0.776 55.351 56.100 0.044 0.000 0.897 61 R CB 0.782 31.054 30.300 -0.047 0.000 1.236 61 R HN 0.724 nan 8.270 nan 0.000 0.466 62 E N 0.993 120.438 120.200 -1.257 0.000 2.331 62 E HA 0.453 4.803 4.350 -0.000 0.000 0.272 62 E C -0.583 175.603 176.600 -0.690 0.000 1.036 62 E CA -0.514 54.870 56.400 -1.693 0.000 0.864 62 E CB 0.825 29.427 29.700 -1.830 0.000 1.035 62 E HN 0.802 nan 8.360 nan 0.000 0.408 63 C N 2.447 121.453 119.300 -0.489 0.000 3.258 63 C HA 0.563 5.023 4.460 -0.000 0.000 0.376 63 C C -0.156 174.737 174.990 -0.161 0.000 1.869 63 C CA -1.130 57.743 59.018 -0.241 0.000 1.189 63 C CB 0.363 28.016 27.740 -0.144 0.000 2.230 63 C HN 1.032 nan 8.230 nan 0.000 0.432 64 R N 2.073 122.513 120.500 -0.101 0.000 2.638 64 R HA 0.206 4.545 4.340 -0.000 0.000 0.268 64 R C -1.972 174.295 176.300 -0.055 0.000 1.006 64 R CA -0.086 55.972 56.100 -0.069 0.000 1.088 64 R CB 0.333 30.599 30.300 -0.055 0.000 0.950 64 R HN 0.672 nan 8.270 nan 0.000 0.419 65 P HA -0.031 nan 4.420 nan 0.000 0.263 65 P C 0.344 177.621 177.300 -0.037 0.000 1.345 65 P CA 0.322 63.410 63.100 -0.019 0.000 1.119 65 P CB 0.178 31.871 31.700 -0.012 0.000 1.363 66 L N 1.717 122.910 121.223 -0.051 0.000 2.189 66 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 66 L C 1.443 178.261 176.870 -0.086 0.000 1.097 66 L CA 1.509 56.285 54.840 -0.107 0.000 0.764 66 L CB -0.654 41.291 42.059 -0.190 0.000 0.900 66 L HN 0.503 nan 8.230 nan 0.000 0.436 67 S N -1.885 113.785 115.700 -0.049 0.000 2.686 67 S HA 0.188 4.657 4.470 -0.000 0.000 0.273 67 S C -0.921 173.660 174.600 -0.032 0.000 1.060 67 S CA -1.133 57.043 58.200 -0.041 0.000 0.845 67 S CB 0.587 63.761 63.200 -0.044 0.000 1.086 67 S HN 0.109 nan 8.310 nan 0.000 0.461 68 K N 1.779 122.156 120.400 -0.038 0.000 2.586 68 K HA 0.074 4.394 4.320 -0.000 0.000 0.280 68 K C 0.498 177.049 176.600 -0.082 0.000 0.972 68 K CA 1.545 57.804 56.287 -0.048 0.000 1.040 68 K CB -0.474 31.996 32.500 -0.049 0.000 0.870 68 K HN 1.748 nan 8.250 nan 0.000 0.497 69 T N 0.587 115.085 114.554 -0.094 0.000 3.549 69 T HA -0.252 4.098 4.350 -0.000 0.000 0.398 69 T C -0.408 174.202 174.700 -0.150 0.000 0.766 69 T CA 1.470 63.459 62.100 -0.186 0.000 2.007 69 T CB -1.234 67.386 68.868 -0.413 0.000 1.727 69 T HN 0.852 nan 8.240 nan 0.000 0.693 70 K N -0.506 119.906 120.400 0.020 0.000 2.530 70 K HA 0.406 4.726 4.320 -0.000 0.000 0.328 70 K C -0.442 176.242 176.600 0.141 0.000 1.266 70 K CA -0.128 56.229 56.287 0.117 0.000 1.084 70 K CB 0.736 33.276 32.500 0.068 0.000 1.379 70 K HN 0.116 nan 8.250 nan 0.000 0.491 71 S N 3.570 119.434 115.700 0.273 0.000 3.025 71 S HA 0.324 4.793 4.470 -0.000 0.000 0.251 71 S C -1.762 172.928 174.600 0.149 0.000 0.954 71 S CA -0.474 57.835 58.200 0.181 0.000 1.092 71 S CB 0.206 63.484 63.200 0.131 0.000 1.079 71 S HN 0.492 nan 8.310 nan 0.000 0.543 72 W N 0.947 122.279 121.300 0.054 0.000 2.957 72 W HA 0.526 5.186 4.660 -0.001 0.000 0.336 72 W C -0.448 176.119 176.519 0.080 0.000 1.087 72 W CA -0.440 56.938 57.345 0.055 0.000 1.235 72 W CB 1.392 30.881 29.460 0.049 0.000 1.399 72 W HN -0.105 nan 8.180 nan 0.000 0.480 73 T N 4.638 119.332 114.554 0.233 0.000 2.829 73 T HA 0.342 4.692 4.350 -0.000 0.000 0.280 73 T C -0.510 174.281 174.700 0.152 0.000 0.999 73 T CA -0.697 61.520 62.100 0.195 0.000 0.983 73 T CB 1.163 70.122 68.868 0.151 0.000 0.968 73 T HN 0.360 nan 8.240 nan 0.000 0.446 74 L N 5.198 126.488 121.223 0.112 0.000 2.490 74 L HA 0.160 4.499 4.340 -0.000 0.000 0.274 74 L C 1.182 178.084 176.870 0.053 0.000 1.201 74 L CA 0.491 55.375 54.840 0.073 0.000 0.869 74 L CB 0.633 42.709 42.059 0.029 0.000 1.123 74 L HN 0.691 nan 8.230 nan 0.000 0.484 75 V N 3.136 123.081 119.914 0.051 0.000 2.922 75 V HA 0.346 4.466 4.120 -0.000 0.000 0.242 75 V C 0.504 176.611 176.094 0.022 0.000 1.094 75 V CA 0.588 62.909 62.300 0.035 0.000 1.106 75 V CB -0.047 31.799 31.823 0.039 0.000 0.799 75 V HN 1.026 nan 8.190 nan 0.000 0.474 76 R N -0.714 119.799 120.500 0.021 0.000 2.833 76 R HA 0.545 4.885 4.340 -0.000 0.000 0.259 76 R C -1.947 174.358 176.300 0.008 0.000 1.047 76 R CA -0.494 55.613 56.100 0.011 0.000 0.916 76 R CB 1.213 31.519 30.300 0.010 0.000 1.259 76 R HN -0.009 nan 8.270 nan 0.000 0.482 77 V N 2.894 122.810 119.914 0.002 0.000 2.583 77 V HA 0.195 4.315 4.120 -0.000 0.000 0.287 77 V C 0.823 176.916 176.094 -0.001 0.000 1.051 77 V CA -0.372 61.927 62.300 -0.001 0.000 1.010 77 V CB 1.505 33.325 31.823 -0.005 0.000 0.988 77 V HN 0.690 nan 8.190 nan 0.000 0.478 78 V N 1.621 121.533 119.914 -0.003 0.000 3.528 78 V HA 0.353 4.473 4.120 -0.000 0.000 0.294 78 V C 0.140 176.230 176.094 -0.006 0.000 1.404 78 V CA 0.195 62.493 62.300 -0.004 0.000 1.065 78 V CB -0.209 31.611 31.823 -0.004 0.000 0.904 78 V HN 0.990 nan 8.190 nan 0.000 0.435 79 E N 0.961 121.157 120.200 -0.007 0.000 2.748 79 E HA 0.271 4.621 4.350 -0.000 0.000 0.320 79 E C -0.821 175.774 176.600 -0.009 0.000 0.996 79 E CA -0.630 55.765 56.400 -0.008 0.000 0.835 79 E CB 0.844 30.538 29.700 -0.010 0.000 1.265 79 E HN 0.116 nan 8.360 nan 0.000 0.420 80 K N 3.297 123.692 120.400 -0.008 0.000 3.165 80 K HA 0.740 5.060 4.320 -0.000 0.000 0.270 80 K C 0.083 176.678 176.600 -0.008 0.000 1.111 80 K CA 0.133 56.416 56.287 -0.008 0.000 1.216 80 K CB -0.365 32.131 32.500 -0.007 0.000 1.229 80 K HN 0.872 nan 8.250 nan 0.000 0.435 81 A N -1.213 121.601 122.820 -0.010 0.000 2.439 81 A HA -0.145 4.175 4.320 -0.000 0.000 0.686 81 A C 0.282 177.861 177.584 -0.008 0.000 0.142 81 A CA 0.056 52.087 52.037 -0.010 0.000 0.040 81 A CB -1.045 17.948 19.000 -0.010 0.000 3.973 81 A HN 0.328 nan 8.150 nan 0.000 0.548 82 V N 0.000 119.909 119.914 -0.008 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 82 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 82 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556