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 2i2v_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.425 177.584 -0.265 0.000 1.274 1 A CA 0.000 51.782 52.037 -0.425 0.000 0.836 1 A CB 0.000 18.671 19.000 -0.548 0.000 0.831 2 A N 1.140 124.047 122.820 0.146 0.000 2.328 2 A HA 0.611 4.931 4.320 -0.000 0.000 0.318 2 A C 1.048 178.861 177.584 0.381 0.000 1.347 2 A CA -0.270 51.880 52.037 0.188 0.000 0.842 2 A CB 0.301 19.357 19.000 0.093 0.000 1.148 2 A HN 0.473 nan 8.150 nan 0.000 0.499 3 K N 1.232 121.912 120.400 0.465 0.000 1.998 3 K HA -0.197 4.123 4.320 -0.000 0.000 0.228 3 K C 0.540 177.156 176.600 0.025 0.000 1.053 3 K CA 1.498 57.921 56.287 0.227 0.000 0.988 3 K CB -0.346 32.242 32.500 0.146 0.000 0.735 3 K HN 0.608 nan 8.250 nan 0.000 0.448 4 I N 1.614 122.206 120.570 0.037 0.000 2.519 4 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 4 I C 1.046 177.174 176.117 0.017 0.000 1.047 4 I CA 0.311 61.616 61.300 0.008 0.000 1.381 4 I CB 0.838 38.850 38.000 0.019 0.000 1.417 4 I HN 0.198 nan 8.210 nan 0.000 0.540 5 R N 3.130 123.631 120.500 0.001 0.000 3.234 5 R HA 0.414 4.754 4.340 -0.000 0.000 0.223 5 R C 0.974 177.279 176.300 0.008 0.000 1.644 5 R CA -0.891 55.213 56.100 0.006 0.000 1.009 5 R CB -0.023 30.271 30.300 -0.009 0.000 1.959 5 R HN 0.395 nan 8.270 nan 0.000 0.534 6 R N 1.369 121.873 120.500 0.006 0.000 2.343 6 R HA -0.156 4.184 4.340 -0.000 0.000 0.182 6 R C -0.503 175.802 176.300 0.007 0.000 0.893 6 R CA 2.195 58.299 56.100 0.006 0.000 1.022 6 R CB -0.943 29.359 30.300 0.004 0.000 0.658 6 R HN 0.719 nan 8.270 nan 0.000 0.521 7 D N 0.488 120.892 120.400 0.007 0.000 2.427 7 D HA 0.331 4.971 4.640 -0.000 0.000 0.226 7 D C -1.083 175.225 176.300 0.014 0.000 1.076 7 D CA -0.634 53.371 54.000 0.009 0.000 0.849 7 D CB 1.321 42.125 40.800 0.005 0.000 1.052 7 D HN 0.212 nan 8.370 nan 0.000 0.515 8 D N 0.305 120.718 120.400 0.022 0.000 2.687 8 D HA 0.346 4.986 4.640 -0.000 0.000 0.264 8 D C -0.670 175.658 176.300 0.047 0.000 1.091 8 D CA -0.755 53.269 54.000 0.040 0.000 1.123 8 D CB 0.818 41.645 40.800 0.046 0.000 1.407 8 D HN 0.194 nan 8.370 nan 0.000 0.591 9 E N 0.945 121.194 120.200 0.083 0.000 1.993 9 E HA 0.396 4.746 4.350 -0.000 0.000 0.271 9 E C -1.055 175.621 176.600 0.127 0.000 1.008 9 E CA -0.553 55.886 56.400 0.065 0.000 0.814 9 E CB 0.091 29.837 29.700 0.075 0.000 1.098 9 E HN 0.304 nan 8.360 nan 0.000 0.407 10 V N 2.276 122.235 119.914 0.074 0.000 2.713 10 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 10 V C 0.882 177.033 176.094 0.095 0.000 1.052 10 V CA -0.716 61.651 62.300 0.113 0.000 0.967 10 V CB 1.777 33.643 31.823 0.072 0.000 1.019 10 V HN 0.661 nan 8.190 nan 0.000 0.459 11 I N 1.430 122.099 120.570 0.165 0.000 4.035 11 I HA 0.281 4.451 4.170 -0.000 0.000 0.321 11 I C 0.254 176.424 176.117 0.087 0.000 1.289 11 I CA 0.388 61.778 61.300 0.149 0.000 1.236 11 I CB 0.958 39.141 38.000 0.304 0.000 1.076 11 I HN 0.721 nan 8.210 nan 0.000 0.418 12 V N 1.626 121.585 119.914 0.075 0.000 3.553 12 V HA -0.290 3.830 4.120 -0.000 0.000 0.508 12 V C 0.273 176.396 176.094 0.048 0.000 0.682 12 V CA 0.440 62.770 62.300 0.050 0.000 2.060 12 V CB -0.885 30.958 31.823 0.034 0.000 2.485 12 V HN 0.349 nan 8.190 nan 0.000 0.510 13 L N 2.179 123.424 121.223 0.037 0.000 2.966 13 L HA 0.345 4.685 4.340 -0.000 0.000 0.262 13 L C 0.967 177.851 176.870 0.023 0.000 1.165 13 L CA 1.423 56.281 54.840 0.031 0.000 0.978 13 L CB 0.901 42.978 42.059 0.029 0.000 1.337 13 L HN 0.877 nan 8.230 nan 0.000 0.563 14 T N -0.832 113.735 114.554 0.022 0.000 2.849 14 T HA 0.606 4.956 4.350 -0.000 0.000 0.276 14 T C 0.943 175.652 174.700 0.015 0.000 0.971 14 T CA 0.076 62.186 62.100 0.017 0.000 0.949 14 T CB 0.905 69.782 68.868 0.015 0.000 1.093 14 T HN 0.227 nan 8.240 nan 0.000 0.545 15 G N 0.970 109.778 108.800 0.013 0.000 2.518 15 G HA2 0.292 4.252 3.960 -0.000 0.000 0.284 15 G HA3 0.292 4.252 3.960 -0.000 0.000 0.284 15 G C 0.368 175.274 174.900 0.011 0.000 1.362 15 G CA 0.180 45.287 45.100 0.011 0.000 1.065 15 G HN 0.929 nan 8.290 nan 0.000 0.561 16 K N -1.050 119.356 120.400 0.010 0.000 3.860 16 K HA -0.248 4.072 4.320 -0.000 0.000 0.215 16 K C 0.664 177.269 176.600 0.009 0.000 0.729 16 K CA 2.110 58.402 56.287 0.009 0.000 0.634 16 K CB -1.718 30.787 32.500 0.009 0.000 0.774 16 K HN 0.521 nan 8.250 nan 0.000 0.793 17 D N 3.103 123.508 120.400 0.009 0.000 2.767 17 D HA 0.088 4.728 4.640 -0.000 0.000 0.231 17 D C 1.215 177.523 176.300 0.013 0.000 1.105 17 D CA 0.086 54.091 54.000 0.008 0.000 1.024 17 D CB 0.461 41.265 40.800 0.006 0.000 1.123 17 D HN 0.189 nan 8.370 nan 0.000 0.470 18 K N 0.830 121.239 120.400 0.014 0.000 1.968 18 K HA -0.050 4.270 4.320 -0.000 0.000 0.222 18 K C 1.474 178.090 176.600 0.026 0.000 1.043 18 K CA 0.965 57.264 56.287 0.019 0.000 0.991 18 K CB -0.670 31.840 32.500 0.017 0.000 0.744 18 K HN 0.338 nan 8.250 nan 0.000 0.445 19 G N 2.332 111.147 108.800 0.026 0.000 3.530 19 G HA2 0.031 3.991 3.960 -0.000 0.000 0.269 19 G HA3 0.031 3.991 3.960 -0.000 0.000 0.269 19 G C 0.356 175.273 174.900 0.027 0.000 1.314 19 G CA -0.188 44.934 45.100 0.036 0.000 1.441 19 G HN 0.152 nan 8.290 nan 0.000 0.595 20 K N 0.182 120.593 120.400 0.019 0.000 2.627 20 K HA 0.662 4.982 4.320 -0.000 0.000 0.269 20 K C 0.558 177.149 176.600 -0.015 0.000 1.029 20 K CA -0.443 55.844 56.287 -0.001 0.000 1.026 20 K CB 0.575 33.074 32.500 -0.002 0.000 1.350 20 K HN 0.095 nan 8.250 nan 0.000 0.506 21 R N -1.757 118.717 120.500 -0.042 0.000 2.716 21 R HA 0.626 4.966 4.340 -0.000 0.000 0.271 21 R C -0.936 175.325 176.300 -0.066 0.000 1.028 21 R CA -0.437 55.613 56.100 -0.082 0.000 0.883 21 R CB 1.448 31.641 30.300 -0.179 0.000 1.250 21 R HN 0.862 nan 8.270 nan 0.000 0.465 22 G N 0.857 109.615 108.800 -0.070 0.000 2.352 22 G HA2 0.117 4.077 3.960 -0.000 0.000 0.302 22 G HA3 0.117 4.077 3.960 -0.000 0.000 0.302 22 G C -1.681 173.203 174.900 -0.027 0.000 1.370 22 G CA -1.012 44.060 45.100 -0.046 0.000 0.918 22 G HN 0.293 nan 8.290 nan 0.000 0.610 23 K N -0.680 119.709 120.400 -0.019 0.000 2.118 23 K HA 0.613 4.933 4.320 -0.000 0.000 0.264 23 K C -0.386 176.214 176.600 0.000 0.000 1.000 23 K CA -0.743 55.540 56.287 -0.007 0.000 0.929 23 K CB 2.302 34.798 32.500 -0.008 0.000 1.021 23 K HN 0.223 nan 8.250 nan 0.000 0.463 24 V N 3.608 123.526 119.914 0.007 0.000 2.277 24 V HA 0.038 4.158 4.120 -0.000 0.000 0.269 24 V C 1.108 177.206 176.094 0.006 0.000 1.036 24 V CA -0.400 61.905 62.300 0.009 0.000 0.821 24 V CB 0.655 32.486 31.823 0.014 0.000 1.052 24 V HN 0.725 nan 8.190 nan 0.000 0.462 25 K N 4.359 124.761 120.400 0.004 0.000 2.015 25 K HA -0.161 4.159 4.320 -0.000 0.000 0.216 25 K C 0.654 177.257 176.600 0.004 0.000 1.052 25 K CA 2.125 58.414 56.287 0.003 0.000 0.937 25 K CB -0.003 32.498 32.500 0.002 0.000 0.719 25 K HN 0.971 nan 8.250 nan 0.000 0.446 26 N N -2.537 116.166 118.700 0.005 0.000 2.504 26 N HA 0.272 5.012 4.740 -0.000 0.000 0.268 26 N C -1.802 173.712 175.510 0.007 0.000 1.184 26 N CA -0.956 52.098 53.050 0.006 0.000 0.875 26 N CB 2.033 40.523 38.487 0.005 0.000 1.630 26 N HN -0.112 nan 8.380 nan 0.000 0.486 27 V N 2.096 122.015 119.914 0.008 0.000 2.483 27 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 27 V C -0.653 175.445 176.094 0.008 0.000 1.035 27 V CA -0.553 61.753 62.300 0.009 0.000 0.896 27 V CB 1.039 32.869 31.823 0.012 0.000 0.986 27 V HN 0.621 nan 8.190 nan 0.000 0.447 28 L N 5.256 126.483 121.223 0.007 0.000 2.334 28 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 28 L C 1.637 178.510 176.870 0.005 0.000 1.020 28 L CA -0.161 54.683 54.840 0.006 0.000 0.812 28 L CB 1.596 43.658 42.059 0.005 0.000 1.264 28 L HN 0.775 nan 8.230 nan 0.000 0.439 29 S N -0.532 115.170 115.700 0.003 0.000 2.420 29 S HA -0.200 4.270 4.470 -0.000 0.000 0.237 29 S C 1.749 176.351 174.600 0.002 0.000 1.023 29 S CA 1.432 59.633 58.200 0.002 0.000 0.991 29 S CB -0.508 62.692 63.200 0.001 0.000 0.792 29 S HN 0.716 nan 8.310 nan 0.000 0.488 30 S N 1.643 117.345 115.700 0.003 0.000 2.368 30 S HA 0.097 4.567 4.470 -0.000 0.000 0.226 30 S C 1.804 176.406 174.600 0.004 0.000 1.044 30 S CA 1.592 59.794 58.200 0.003 0.000 1.062 30 S CB -1.068 62.134 63.200 0.004 0.000 0.931 30 S HN 1.311 nan 8.310 nan 0.000 0.440 31 G N 0.165 108.968 108.800 0.005 0.000 2.234 31 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.153 31 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.153 31 G C -0.237 174.669 174.900 0.009 0.000 1.013 31 G CA -0.386 44.718 45.100 0.007 0.000 0.712 31 G HN 0.465 nan 8.290 nan 0.000 0.491 32 K N -0.069 120.336 120.400 0.008 0.000 2.306 32 K HA 0.861 5.181 4.320 -0.000 0.000 0.236 32 K C 0.056 176.662 176.600 0.010 0.000 1.013 32 K CA -0.569 55.724 56.287 0.010 0.000 0.857 32 K CB 2.957 35.462 32.500 0.009 0.000 1.214 32 K HN 0.642 nan 8.250 nan 0.000 0.449 33 V N -2.486 117.435 119.914 0.011 0.000 3.167 33 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 33 V C -0.985 175.115 176.094 0.010 0.000 1.207 33 V CA -1.090 61.217 62.300 0.011 0.000 1.059 33 V CB 1.616 33.447 31.823 0.014 0.000 1.079 33 V HN 0.665 nan 8.190 nan 0.000 0.446 34 I N 1.438 122.013 120.570 0.009 0.000 2.411 34 I HA 0.548 4.718 4.170 -0.000 0.000 0.284 34 I C -0.791 175.330 176.117 0.006 0.000 1.012 34 I CA -0.781 60.523 61.300 0.007 0.000 1.119 34 I CB 1.796 39.800 38.000 0.005 0.000 1.261 34 I HN 0.416 nan 8.210 nan 0.000 0.448 35 V N 5.804 125.722 119.914 0.006 0.000 2.532 35 V HA 0.253 4.373 4.120 -0.000 0.000 0.295 35 V C 0.346 176.440 176.094 -0.001 0.000 1.041 35 V CA -0.800 61.502 62.300 0.003 0.000 0.926 35 V CB 1.810 33.636 31.823 0.005 0.000 0.992 35 V HN 0.664 nan 8.190 nan 0.000 0.457 36 E N 2.372 122.569 120.200 -0.005 0.000 2.392 36 E HA 0.300 4.650 4.350 -0.000 0.000 0.264 36 E C 1.087 177.682 176.600 -0.009 0.000 1.024 36 E CA 0.648 57.043 56.400 -0.007 0.000 0.903 36 E CB 0.562 30.256 29.700 -0.010 0.000 0.963 36 E HN 1.090 nan 8.360 nan 0.000 0.432 37 G N 3.025 111.820 108.800 -0.007 0.000 2.421 37 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.300 37 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.300 37 G C 0.324 175.221 174.900 -0.006 0.000 0.974 37 G CA 0.619 45.714 45.100 -0.008 0.000 1.062 37 G HN 0.503 nan 8.290 nan 0.000 0.514 38 I N -1.319 119.250 120.570 -0.002 0.000 4.197 38 I HA 0.305 4.475 4.170 -0.000 0.000 0.307 38 I C 1.421 177.541 176.117 0.004 0.000 1.236 38 I CA 0.402 61.703 61.300 0.000 0.000 1.321 38 I CB 0.466 38.467 38.000 0.002 0.000 1.309 38 I HN 0.157 nan 8.210 nan 0.000 0.450 39 N N 0.616 119.319 118.700 0.004 0.000 2.194 39 N HA 0.184 4.924 4.740 -0.000 0.000 0.231 39 N C -0.674 174.840 175.510 0.007 0.000 1.247 39 N CA -0.216 52.838 53.050 0.007 0.000 0.884 39 N CB 0.291 38.783 38.487 0.008 0.000 1.146 39 N HN 0.015 nan 8.380 nan 0.000 0.516 40 L N 0.328 121.554 121.223 0.004 0.000 2.747 40 L HA -0.022 4.318 4.340 -0.000 0.000 0.286 40 L C 1.426 178.301 176.870 0.008 0.000 1.216 40 L CA 0.075 54.917 54.840 0.004 0.000 0.930 40 L CB -1.362 40.697 42.059 -0.000 0.000 1.216 40 L HN -0.124 nan 8.230 nan 0.000 0.486 41 V N 0.599 120.520 119.914 0.012 0.000 5.409 41 V HA 0.605 4.725 4.120 -0.000 0.000 0.160 41 V C 0.831 176.938 176.094 0.023 0.000 1.399 41 V CA 0.071 62.384 62.300 0.022 0.000 1.277 41 V CB -0.308 31.533 31.823 0.030 0.000 1.731 41 V HN 0.802 nan 8.190 nan 0.000 0.376 42 K N -0.456 119.966 120.400 0.038 0.000 3.564 42 K HA 0.236 4.556 4.320 -0.000 0.000 0.154 42 K C -0.460 176.183 176.600 0.072 0.000 1.056 42 K CA -0.146 56.154 56.287 0.021 0.000 0.786 42 K CB -0.227 32.297 32.500 0.040 0.000 0.802 42 K HN 0.406 nan 8.250 nan 0.000 0.451 43 K N 1.573 122.015 120.400 0.070 0.000 2.430 43 K HA -0.015 4.305 4.320 -0.000 0.000 0.280 43 K C -0.788 175.876 176.600 0.106 0.000 1.063 43 K CA 0.243 56.600 56.287 0.116 0.000 1.071 43 K CB -0.005 32.529 32.500 0.057 0.000 0.899 43 K HN 0.333 nan 8.250 nan 0.000 0.473 44 H N 3.040 122.110 119.070 -0.000 0.000 3.216 44 H HA 0.050 4.606 4.556 -0.000 0.000 0.263 44 H C 0.322 175.650 175.328 -0.000 0.000 1.601 44 H CA -0.063 55.985 56.048 -0.000 0.000 1.509 44 H CB -0.018 29.744 29.762 -0.000 0.000 1.759 44 H HN 0.184 nan 8.280 nan 0.000 0.533 45 Q N 2.391 122.231 119.800 0.068 0.000 2.247 45 Q HA -0.038 4.302 4.340 -0.000 0.000 0.288 45 Q C 0.280 176.304 176.000 0.041 0.000 1.079 45 Q CA 0.406 56.235 55.803 0.043 0.000 0.932 45 Q CB 0.627 29.375 28.738 0.017 0.000 1.133 45 Q HN 0.587 nan 8.270 nan 0.000 0.377 46 K N 6.335 126.757 120.400 0.037 0.000 2.227 46 K HA 0.307 4.627 4.320 -0.000 0.000 0.280 46 K C -2.075 174.535 176.600 0.018 0.000 1.041 46 K CA -1.565 54.738 56.287 0.028 0.000 0.905 46 K CB 0.767 33.282 32.500 0.025 0.000 1.068 46 K HN 0.307 nan 8.250 nan 0.000 0.470 47 P HA -0.160 nan 4.420 nan 0.000 0.271 47 P C -0.066 177.239 177.300 0.008 0.000 1.228 47 P CA -0.098 63.007 63.100 0.009 0.000 0.797 47 P CB 0.653 32.358 31.700 0.008 0.000 0.914 48 V N 0.643 120.561 119.914 0.006 0.000 2.991 48 V HA 0.149 4.269 4.120 -0.000 0.000 0.355 48 V C -1.919 174.177 176.094 0.004 0.000 1.384 48 V CA -1.343 60.960 62.300 0.005 0.000 1.171 48 V CB -0.733 31.093 31.823 0.005 0.000 1.190 48 V HN 0.431 nan 8.190 nan 0.000 0.540 49 P HA -0.232 nan 4.420 nan 0.000 0.016 49 P C -0.052 177.250 177.300 0.002 0.000 0.608 49 P CA 1.694 64.796 63.100 0.003 0.000 1.032 49 P CB -0.879 30.823 31.700 0.003 0.000 1.901 50 A N -0.102 122.719 122.820 0.002 0.000 3.409 50 A HA 0.502 4.822 4.320 -0.000 0.000 0.282 50 A C 0.238 177.823 177.584 0.001 0.000 1.064 50 A CA -0.499 51.539 52.037 0.002 0.000 0.889 50 A CB 0.001 19.002 19.000 0.002 0.000 1.251 50 A HN 0.117 nan 8.150 nan 0.000 0.538 51 L N -1.329 119.894 121.223 0.001 0.000 3.233 51 L HA -0.310 4.030 4.340 -0.000 0.000 0.335 51 L C 0.411 177.282 176.870 0.001 0.000 1.091 51 L CA 0.588 55.428 54.840 0.001 0.000 1.236 51 L CB -0.854 41.205 42.059 0.001 0.000 1.164 51 L HN 0.855 nan 8.230 nan 0.000 0.490 52 N N 0.978 119.678 118.700 0.001 0.000 2.770 52 N HA -0.180 4.560 4.740 -0.000 0.000 0.283 52 N C 0.037 175.548 175.510 0.001 0.000 1.009 52 N CA 1.229 54.280 53.050 0.001 0.000 0.828 52 N CB -0.651 37.836 38.487 0.001 0.000 0.939 52 N HN 0.504 nan 8.380 nan 0.000 0.580 53 Q N -0.793 119.008 119.800 0.002 0.000 2.769 53 Q HA 0.228 4.568 4.340 -0.000 0.000 0.375 53 Q C -1.835 174.166 176.000 0.002 0.000 0.996 53 Q CA -1.439 54.365 55.803 0.003 0.000 1.042 53 Q CB 0.741 29.480 28.738 0.003 0.000 1.329 53 Q HN 0.280 nan 8.270 nan 0.000 0.427 54 P HA -0.146 nan 4.420 nan 0.000 0.213 54 P C 0.603 177.904 177.300 0.000 0.000 1.170 54 P CA 1.762 64.862 63.100 -0.001 0.000 0.902 54 P CB -0.158 31.540 31.700 -0.003 0.000 0.789 55 G N -0.034 108.767 108.800 0.003 0.000 2.636 55 G HA2 0.210 4.170 3.960 -0.000 0.000 0.261 55 G HA3 0.210 4.170 3.960 -0.000 0.000 0.261 55 G C 0.076 174.976 174.900 -0.000 0.000 1.018 55 G CA -0.257 44.846 45.100 0.006 0.000 1.308 55 G HN 0.752 nan 8.290 nan 0.000 0.514 56 G N -0.279 108.517 108.800 -0.006 0.000 2.673 56 G HA2 0.634 4.594 3.960 -0.000 0.000 0.292 56 G HA3 0.634 4.594 3.960 -0.000 0.000 0.292 56 G C -0.244 174.627 174.900 -0.048 0.000 1.450 56 G CA -0.998 44.087 45.100 -0.025 0.000 0.837 56 G HN 0.871 nan 8.290 nan 0.000 0.505 57 I N 2.434 122.944 120.570 -0.100 0.000 2.357 57 I HA 0.078 4.248 4.170 -0.000 0.000 0.300 57 I C 0.855 176.899 176.117 -0.122 0.000 1.159 57 I CA -0.210 60.976 61.300 -0.189 0.000 1.339 57 I CB -0.048 37.747 38.000 -0.343 0.000 1.458 57 I HN 0.068 nan 8.210 nan 0.000 0.577 58 V N 5.521 125.392 119.914 -0.072 0.000 3.697 58 V HA 0.183 4.303 4.120 -0.000 0.000 0.285 58 V C 0.315 176.384 176.094 -0.042 0.000 1.041 58 V CA -0.305 61.970 62.300 -0.042 0.000 1.045 58 V CB 0.983 32.796 31.823 -0.018 0.000 1.227 58 V HN 0.792 nan 8.190 nan 0.000 0.448 59 E N 0.586 120.771 120.200 -0.024 0.000 2.347 59 E HA 0.602 4.952 4.350 -0.000 0.000 0.285 59 E C -1.208 175.388 176.600 -0.008 0.000 0.925 59 E CA -0.767 55.623 56.400 -0.017 0.000 0.779 59 E CB 1.889 31.576 29.700 -0.022 0.000 1.233 59 E HN 0.716 nan 8.360 nan 0.000 0.414 60 K N 2.818 123.218 120.400 -0.001 0.000 2.587 60 K HA 0.136 4.456 4.320 -0.000 0.000 0.276 60 K C -1.326 175.276 176.600 0.004 0.000 0.956 60 K CA -0.806 55.481 56.287 0.001 0.000 0.857 60 K CB 1.095 33.596 32.500 0.002 0.000 1.431 60 K HN 0.487 nan 8.250 nan 0.000 0.420 61 E N 2.156 122.358 120.200 0.003 0.000 2.493 61 E HA 0.011 4.361 4.350 -0.000 0.000 0.255 61 E C 0.391 176.995 176.600 0.007 0.000 0.999 61 E CA 0.531 56.933 56.400 0.004 0.000 0.934 61 E CB 1.019 30.721 29.700 0.003 0.000 0.940 61 E HN 0.701 nan 8.360 nan 0.000 0.473 62 A N 3.882 126.707 122.820 0.008 0.000 2.067 62 A HA 0.229 4.549 4.320 -0.000 0.000 0.219 62 A C 0.981 178.570 177.584 0.009 0.000 1.158 62 A CA 0.869 52.912 52.037 0.010 0.000 0.661 62 A CB -0.465 18.542 19.000 0.012 0.000 0.801 62 A HN 1.485 nan 8.150 nan 0.000 0.452 63 A N -1.696 121.129 122.820 0.008 0.000 2.429 63 A HA -0.053 4.267 4.320 -0.000 0.000 0.684 63 A C -0.242 177.348 177.584 0.009 0.000 0.143 63 A CA 0.605 52.647 52.037 0.008 0.000 0.046 63 A CB -1.668 17.336 19.000 0.008 0.000 3.961 63 A HN 1.252 nan 8.150 nan 0.000 0.546 64 I N 1.937 122.513 120.570 0.010 0.000 3.100 64 I HA 0.445 4.615 4.170 -0.000 0.000 0.312 64 I C 0.981 177.105 176.117 0.012 0.000 1.063 64 I CA -0.978 60.328 61.300 0.011 0.000 1.031 64 I CB 1.316 39.323 38.000 0.012 0.000 1.243 64 I HN 0.886 nan 8.210 nan 0.000 0.483 65 Q N 1.221 121.028 119.800 0.012 0.000 2.584 65 Q HA 0.001 4.341 4.340 -0.000 0.000 0.235 65 Q C 0.624 176.633 176.000 0.015 0.000 1.079 65 Q CA 0.075 55.885 55.803 0.012 0.000 0.977 65 Q CB 1.062 29.807 28.738 0.011 0.000 1.293 65 Q HN 0.645 nan 8.270 nan 0.000 0.553 66 V N 1.157 121.080 119.914 0.015 0.000 2.446 66 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 66 V C 2.095 178.201 176.094 0.021 0.000 1.039 66 V CA 2.199 64.510 62.300 0.019 0.000 1.045 66 V CB -0.369 31.465 31.823 0.019 0.000 0.681 66 V HN 0.956 nan 8.190 nan 0.000 0.459 67 S N 0.036 115.746 115.700 0.018 0.000 2.528 67 S HA -0.150 4.320 4.470 -0.000 0.000 0.244 67 S C 1.563 176.174 174.600 0.019 0.000 0.982 67 S CA 1.480 59.691 58.200 0.018 0.000 0.953 67 S CB -0.755 62.454 63.200 0.014 0.000 0.754 67 S HN 0.708 nan 8.310 nan 0.000 0.529 68 N N 1.162 119.874 118.700 0.020 0.000 2.392 68 N HA 0.132 4.872 4.740 -0.000 0.000 0.177 68 N C 0.619 176.145 175.510 0.027 0.000 1.066 68 N CA 0.821 53.884 53.050 0.021 0.000 0.895 68 N CB 0.844 39.342 38.487 0.018 0.000 0.988 68 N HN 0.616 nan 8.380 nan 0.000 0.457 69 V N -2.237 117.695 119.914 0.030 0.000 3.019 69 V HA 0.969 5.089 4.120 -0.000 0.000 0.317 69 V C -0.644 175.478 176.094 0.047 0.000 1.094 69 V CA -1.079 61.245 62.300 0.041 0.000 1.000 69 V CB 1.750 33.596 31.823 0.039 0.000 1.060 69 V HN 0.016 nan 8.190 nan 0.000 0.443 70 A N 3.130 125.990 122.820 0.068 0.000 2.517 70 A HA 0.777 5.097 4.320 -0.000 0.000 0.297 70 A C -0.294 177.366 177.584 0.127 0.000 1.050 70 A CA -0.733 51.349 52.037 0.076 0.000 0.694 70 A CB 1.103 20.140 19.000 0.062 0.000 1.277 70 A HN 1.547 nan 8.150 nan 0.000 0.400 71 I N -1.311 119.342 120.570 0.138 0.000 3.576 71 I HA 0.343 4.513 4.170 -0.000 0.000 0.231 71 I C -0.149 176.160 176.117 0.321 0.000 1.331 71 I CA -0.018 61.417 61.300 0.224 0.000 1.063 71 I CB 0.202 38.331 38.000 0.215 0.000 1.517 71 I HN 0.510 nan 8.210 nan 0.000 0.817 72 F N 1.588 121.641 119.950 0.171 0.000 2.477 72 F HA 0.281 4.808 4.527 -0.000 0.000 0.335 72 F C 1.059 176.785 175.800 -0.123 0.000 1.130 72 F CA -0.967 57.054 58.000 0.035 0.000 0.948 72 F CB 1.183 40.188 39.000 0.008 0.000 1.154 72 F HN 0.583 nan 8.300 nan 0.000 0.439 73 N N 4.392 122.661 118.700 -0.719 0.000 2.520 73 N HA -0.000 4.740 4.740 -0.000 0.000 0.185 73 N C 1.440 176.567 175.510 -0.638 0.000 1.068 73 N CA 1.068 53.236 53.050 -1.470 0.000 0.911 73 N CB 0.144 37.879 38.487 -1.252 0.000 0.961 73 N HN 0.790 nan 8.380 nan 0.000 0.446 74 A N -0.448 122.248 122.820 -0.208 0.000 3.292 74 A HA -0.395 3.925 4.320 -0.000 0.000 0.241 74 A C 1.971 179.531 177.584 -0.040 0.000 0.569 74 A CA 2.082 54.178 52.037 0.098 0.000 1.149 74 A CB -2.474 16.579 19.000 0.089 0.000 1.321 74 A HN 0.825 nan 8.150 nan 0.000 0.679 75 A N -1.170 121.543 122.820 -0.179 0.000 1.821 75 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 75 A C 2.619 180.125 177.584 -0.131 0.000 1.216 75 A CA 3.505 55.461 52.037 -0.135 0.000 0.615 75 A CB -1.576 17.328 19.000 -0.160 0.000 0.862 75 A HN 1.946 nan 8.150 nan 0.000 0.450 76 T N -3.613 110.821 114.554 -0.201 0.000 2.777 76 T HA 0.312 4.662 4.350 -0.000 0.000 0.266 76 T C 1.297 175.891 174.700 -0.177 0.000 1.040 76 T CA 1.754 63.751 62.100 -0.172 0.000 1.141 76 T CB -0.519 68.231 68.868 -0.195 0.000 0.868 76 T HN 2.061 nan 8.240 nan 0.000 0.444 77 G N 0.797 109.397 108.800 -0.335 0.000 2.462 77 G HA2 0.070 4.030 3.960 -0.000 0.000 0.124 77 G HA3 0.070 4.030 3.960 -0.000 0.000 0.124 77 G C -0.361 174.067 174.900 -0.786 0.000 1.062 77 G CA 0.057 44.957 45.100 -0.333 0.000 0.764 77 G HN 0.803 nan 8.290 nan 0.000 0.485 78 K N -1.311 118.245 120.400 -1.407 0.000 2.547 78 K HA 0.745 5.065 4.320 -0.000 0.000 0.270 78 K C -0.168 175.949 176.600 -0.805 0.000 0.857 78 K CA -0.162 55.521 56.287 -1.007 0.000 0.668 78 K CB 0.255 32.524 32.500 -0.385 0.000 1.337 78 K HN 1.062 nan 8.250 nan 0.000 0.330 79 A N 0.415 123.045 122.820 -0.316 0.000 2.239 79 A HA 0.541 4.861 4.320 -0.000 0.000 0.303 79 A C -0.710 176.827 177.584 -0.078 0.000 1.114 79 A CA 0.346 52.316 52.037 -0.112 0.000 0.871 79 A CB 0.692 19.693 19.000 0.002 0.000 1.201 79 A HN 0.632 nan 8.150 nan 0.000 0.506 80 D N -0.931 119.509 120.400 0.065 0.000 4.082 80 D HA 0.189 4.829 4.640 -0.000 0.000 0.255 80 D C 0.249 176.603 176.300 0.089 0.000 1.427 80 D CA -0.117 53.933 54.000 0.083 0.000 0.804 80 D CB -0.516 40.344 40.800 0.099 0.000 1.364 80 D HN 0.727 nan 8.370 nan 0.000 0.809 81 R N -1.603 118.909 120.500 0.020 0.000 3.794 81 R HA -0.254 4.086 4.340 -0.000 0.000 0.485 81 R C 0.552 176.753 176.300 -0.165 0.000 0.241 81 R CA 1.683 57.749 56.100 -0.057 0.000 1.522 81 R CB -1.386 28.865 30.300 -0.082 0.000 0.988 81 R HN 0.078 nan 8.270 nan 0.000 0.570 82 V N -1.292 118.436 119.914 -0.310 0.000 3.154 82 V HA 0.295 4.415 4.120 -0.000 0.000 0.221 82 V C 0.662 176.237 176.094 -0.865 0.000 1.504 82 V CA 0.447 62.414 62.300 -0.555 0.000 1.243 82 V CB 0.590 32.126 31.823 -0.478 0.000 1.115 82 V HN 1.285 nan 8.190 nan 0.000 0.481 83 G N 1.060 109.417 108.800 -0.738 0.000 2.881 83 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.681 83 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.681 83 G C -0.973 173.490 174.900 -0.727 0.000 1.567 83 G CA -0.053 44.481 45.100 -0.943 0.000 1.013 83 G HN 0.360 nan 8.290 nan 0.000 0.580 84 F N 2.008 122.037 119.950 0.131 0.000 2.617 84 F HA 0.856 5.383 4.527 -0.000 0.000 0.325 84 F C 0.498 176.522 175.800 0.374 0.000 1.179 84 F CA -0.749 57.405 58.000 0.257 0.000 0.965 84 F CB 2.280 41.340 39.000 0.100 0.000 1.232 84 F HN 0.716 nan 8.300 nan 0.000 0.461 85 R N 2.274 123.047 120.500 0.454 0.000 3.176 85 R HA 0.321 4.661 4.340 -0.000 0.000 0.284 85 R C -1.688 174.750 176.300 0.231 0.000 0.985 85 R CA -0.921 55.331 56.100 0.253 0.000 0.853 85 R CB 0.891 31.247 30.300 0.094 0.000 1.309 85 R HN 0.685 nan 8.270 nan 0.000 0.528 86 F N 0.549 120.496 119.950 -0.004 0.000 1.996 86 F HA 0.329 4.856 4.527 -0.000 0.000 0.215 86 F C 0.311 176.086 175.800 -0.042 0.000 1.284 86 F CA 0.746 58.732 58.000 -0.023 0.000 1.226 86 F CB 0.520 39.526 39.000 0.010 0.000 1.998 86 F HN 0.638 nan 8.300 nan 0.000 0.114 87 E N -0.500 119.400 120.200 -0.500 0.000 1.555 87 E HA 0.047 4.397 4.350 -0.000 0.000 0.232 87 E C 0.233 176.581 176.600 -0.421 0.000 1.063 87 E CA 0.517 56.614 56.400 -0.505 0.000 1.393 87 E CB -0.437 28.904 29.700 -0.598 0.000 4.318 87 E HN 0.321 nan 8.360 nan 0.000 0.821 88 D N 0.512 120.512 120.400 -0.667 0.000 2.162 88 D HA 0.270 4.910 4.640 -0.000 0.000 0.252 88 D C 1.641 178.010 176.300 0.114 0.000 1.095 88 D CA 2.184 56.088 54.000 -0.161 0.000 0.928 88 D CB -0.213 40.571 40.800 -0.026 0.000 0.989 88 D HN 0.249 nan 8.370 nan 0.000 0.401 89 G N -0.977 108.032 108.800 0.348 0.000 2.695 89 G HA2 0.137 4.097 3.960 -0.000 0.000 0.205 89 G HA3 0.137 4.097 3.960 -0.000 0.000 0.205 89 G C 0.533 175.582 174.900 0.248 0.000 1.068 89 G CA -0.246 44.999 45.100 0.241 0.000 0.842 89 G HN 0.158 nan 8.290 nan 0.000 0.628 90 K N 0.246 120.829 120.400 0.304 0.000 2.120 90 K HA 0.390 4.710 4.320 -0.000 0.000 0.245 90 K C 1.053 177.691 176.600 0.062 0.000 1.024 90 K CA -0.209 56.033 56.287 -0.074 0.000 0.906 90 K CB 1.323 33.411 32.500 -0.687 0.000 1.051 90 K HN 0.028 nan 8.250 nan 0.000 0.491 91 K N 0.101 120.496 120.400 -0.010 0.000 2.102 91 K HA 0.061 4.381 4.320 -0.000 0.000 0.206 91 K C -0.765 175.902 176.600 0.112 0.000 1.031 91 K CA 0.498 56.854 56.287 0.115 0.000 0.962 91 K CB 0.286 32.866 32.500 0.134 0.000 0.811 91 K HN 0.377 nan 8.250 nan 0.000 0.453 92 V N 1.762 121.675 119.914 -0.002 0.000 3.584 92 V HA -0.254 3.866 4.120 -0.000 0.000 0.512 92 V C -0.246 175.867 176.094 0.032 0.000 0.682 92 V CA 0.528 62.813 62.300 -0.026 0.000 2.064 92 V CB -0.836 30.957 31.823 -0.051 0.000 2.486 92 V HN 0.454 nan 8.190 nan 0.000 0.511 93 R N 2.919 123.357 120.500 -0.104 0.000 2.517 93 R HA 0.913 5.253 4.340 -0.000 0.000 0.250 93 R C -0.349 175.930 176.300 -0.034 0.000 1.213 93 R CA 0.061 55.981 56.100 -0.299 0.000 1.146 93 R CB 0.886 30.896 30.300 -0.484 0.000 1.279 93 R HN 1.084 nan 8.270 nan 0.000 0.597 94 F N -1.944 117.784 119.950 -0.371 0.000 2.655 94 F HA 0.320 4.847 4.527 -0.000 0.000 0.324 94 F C -1.626 174.044 175.800 -0.216 0.000 1.081 94 F CA -1.305 56.558 58.000 -0.229 0.000 1.088 94 F CB 0.069 39.020 39.000 -0.083 0.000 1.327 94 F HN 0.259 nan 8.300 nan 0.000 0.522 95 F N 4.729 124.660 119.950 -0.032 0.000 2.578 95 F HA 0.244 4.771 4.527 -0.000 0.000 0.376 95 F C 1.228 177.003 175.800 -0.040 0.000 1.085 95 F CA 0.032 57.974 58.000 -0.097 0.000 1.260 95 F CB 0.615 39.593 39.000 -0.036 0.000 1.095 95 F HN 0.404 nan 8.300 nan 0.000 0.573 96 K N 1.395 121.845 120.400 0.082 0.000 2.143 96 K HA 0.101 4.421 4.320 -0.000 0.000 0.239 96 K C 1.236 177.905 176.600 0.115 0.000 1.048 96 K CA 0.798 57.130 56.287 0.075 0.000 0.867 96 K CB 0.339 32.840 32.500 0.001 0.000 1.088 96 K HN 0.827 nan 8.250 nan 0.000 0.510 97 S N -0.477 115.277 115.700 0.090 0.000 1.794 97 S HA -0.338 4.132 4.470 -0.000 0.000 0.226 97 S C 0.901 175.541 174.600 0.067 0.000 0.924 97 S CA 2.130 60.364 58.200 0.057 0.000 1.546 97 S CB -1.651 61.558 63.200 0.015 0.000 2.033 97 S HN 0.804 nan 8.310 nan 0.000 0.543 98 N N 0.792 119.549 118.700 0.095 0.000 2.273 98 N HA 0.378 5.118 4.740 -0.000 0.000 0.192 98 N C 0.653 176.245 175.510 0.136 0.000 1.132 98 N CA 0.970 54.073 53.050 0.089 0.000 0.887 98 N CB -0.091 38.431 38.487 0.059 0.000 1.048 98 N HN 1.130 nan 8.380 nan 0.000 0.490 99 S N -0.344 115.495 115.700 0.232 0.000 3.476 99 S HA -0.249 4.221 4.470 -0.000 0.000 0.309 99 S C 0.895 175.635 174.600 0.233 0.000 1.222 99 S CA 1.066 59.439 58.200 0.288 0.000 0.922 99 S CB -1.702 61.562 63.200 0.106 0.000 1.023 99 S HN 0.671 nan 8.310 nan 0.000 0.591 100 E N 1.857 122.212 120.200 0.259 0.000 2.095 100 E HA -0.204 4.146 4.350 -0.000 0.000 0.212 100 E C 0.445 177.164 176.600 0.198 0.000 1.044 100 E CA 2.475 59.009 56.400 0.224 0.000 0.857 100 E CB -0.532 29.360 29.700 0.320 0.000 0.764 100 E HN 0.821 nan 8.360 nan 0.000 0.462 101 T N -0.363 114.342 114.554 0.252 0.000 2.506 101 T HA -0.124 4.226 4.350 -0.000 0.000 0.515 101 T C -0.562 174.207 174.700 0.114 0.000 0.826 101 T CA 0.601 62.813 62.100 0.187 0.000 2.733 101 T CB -1.486 67.451 68.868 0.116 0.000 1.744 101 T HN 0.445 nan 8.240 nan 0.000 0.548 102 I N 0.000 120.597 120.570 0.045 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.308 61.300 0.014 0.000 1.566 102 I CB 0.000 38.042 38.000 0.070 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494