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 2qam_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 0.000 177.394 177.584 -0.316 0.000 1.274 1 A CA 0.000 51.686 52.037 -0.585 0.000 0.836 1 A CB 0.000 18.386 19.000 -1.024 0.000 0.831 2 A N 1.549 124.319 122.820 -0.083 0.000 2.401 2 A HA 0.630 4.950 4.320 -0.000 0.000 0.259 2 A C 0.945 178.675 177.584 0.245 0.000 1.103 2 A CA -0.167 51.906 52.037 0.061 0.000 0.789 2 A CB 0.391 19.414 19.000 0.038 0.000 1.035 2 A HN 0.634 nan 8.150 nan 0.000 0.491 3 K N 0.932 121.443 120.400 0.184 0.000 2.334 3 K HA 0.203 4.523 4.320 -0.000 0.000 0.195 3 K C -0.359 176.244 176.600 0.005 0.000 1.045 3 K CA 0.667 57.025 56.287 0.119 0.000 1.004 3 K CB 0.322 32.861 32.500 0.066 0.000 0.837 3 K HN 0.608 nan 8.250 nan 0.000 0.510 4 I N 2.581 123.165 120.570 0.023 0.000 2.521 4 I HA 0.221 4.391 4.170 -0.000 0.000 0.277 4 I C 0.128 176.256 176.117 0.019 0.000 1.054 4 I CA -0.570 60.734 61.300 0.007 0.000 1.117 4 I CB 1.127 39.131 38.000 0.006 0.000 1.217 4 I HN -0.082 nan 8.210 nan 0.000 0.469 5 R N 2.751 123.264 120.500 0.022 0.000 2.745 5 R HA 0.281 4.621 4.340 -0.000 0.000 0.251 5 R C 1.327 177.640 176.300 0.021 0.000 1.257 5 R CA -0.485 55.630 56.100 0.025 0.000 1.102 5 R CB 0.316 30.634 30.300 0.030 0.000 1.151 5 R HN 0.461 nan 8.270 nan 0.000 0.571 6 R N 1.201 121.713 120.500 0.020 0.000 2.325 6 R HA -0.125 4.215 4.340 -0.000 0.000 0.208 6 R C -0.260 176.052 176.300 0.021 0.000 1.043 6 R CA 1.995 58.106 56.100 0.017 0.000 0.829 6 R CB -0.742 29.567 30.300 0.016 0.000 0.763 6 R HN 0.608 nan 8.270 nan 0.000 0.446 7 D N 1.376 121.790 120.400 0.024 0.000 2.402 7 D HA 0.115 4.755 4.640 -0.000 0.000 0.235 7 D C -0.848 175.476 176.300 0.041 0.000 1.226 7 D CA 0.243 54.260 54.000 0.028 0.000 0.918 7 D CB 0.587 41.404 40.800 0.027 0.000 1.043 7 D HN 0.274 nan 8.370 nan 0.000 0.506 8 D N 1.313 121.738 120.400 0.043 0.000 2.620 8 D HA 0.066 4.706 4.640 -0.000 0.000 0.252 8 D C -0.094 176.249 176.300 0.071 0.000 1.207 8 D CA -0.607 53.431 54.000 0.063 0.000 0.884 8 D CB 1.489 42.321 40.800 0.053 0.000 1.262 8 D HN 0.149 nan 8.370 nan 0.000 0.552 9 E N 2.123 122.382 120.200 0.099 0.000 2.311 9 E HA 0.161 4.511 4.350 -0.000 0.000 0.247 9 E C -0.417 176.258 176.600 0.126 0.000 1.215 9 E CA -0.226 56.233 56.400 0.098 0.000 0.957 9 E CB -0.104 29.683 29.700 0.145 0.000 1.020 9 E HN 0.274 nan 8.360 nan 0.000 0.461 10 V N 2.642 122.591 119.914 0.058 0.000 2.837 10 V HA 0.314 4.434 4.120 -0.000 0.000 0.310 10 V C 1.016 177.107 176.094 -0.006 0.000 1.059 10 V CA -0.775 61.563 62.300 0.064 0.000 1.004 10 V CB 1.596 33.441 31.823 0.037 0.000 1.045 10 V HN 0.638 nan 8.190 nan 0.000 0.465 11 I N 1.096 121.689 120.570 0.039 0.000 3.039 11 I HA 0.279 4.449 4.170 -0.000 0.000 0.270 11 I C 0.412 176.518 176.117 -0.018 0.000 1.150 11 I CA 0.906 62.187 61.300 -0.031 0.000 1.448 11 I CB 1.132 39.211 38.000 0.133 0.000 1.197 11 I HN 0.702 nan 8.210 nan 0.000 0.450 12 V N 2.451 122.376 119.914 0.018 0.000 3.284 12 V HA -0.238 3.882 4.120 -0.000 0.000 0.470 12 V C -0.188 175.916 176.094 0.016 0.000 0.682 12 V CA 0.152 62.458 62.300 0.010 0.000 2.009 12 V CB -1.418 30.400 31.823 -0.008 0.000 2.467 12 V HN 0.339 nan 8.190 nan 0.000 0.498 13 L N 3.373 124.609 121.223 0.021 0.000 3.017 13 L HA 0.581 4.921 4.340 -0.000 0.000 0.255 13 L C 0.662 177.541 176.870 0.014 0.000 1.247 13 L CA 0.765 55.618 54.840 0.022 0.000 1.038 13 L CB 0.745 42.821 42.059 0.028 0.000 1.380 13 L HN 0.707 nan 8.230 nan 0.000 0.548 14 T N -0.779 113.780 114.554 0.009 0.000 2.922 14 T HA 0.730 5.080 4.350 -0.000 0.000 0.281 14 T C 0.886 175.588 174.700 0.004 0.000 1.005 14 T CA 0.065 62.169 62.100 0.006 0.000 0.982 14 T CB 1.206 70.077 68.868 0.005 0.000 1.158 14 T HN 0.342 nan 8.240 nan 0.000 0.566 15 G N 0.648 109.450 108.800 0.004 0.000 2.597 15 G HA2 0.233 4.193 3.960 -0.000 0.000 0.283 15 G HA3 0.233 4.193 3.960 -0.000 0.000 0.283 15 G C 0.455 175.355 174.900 0.000 0.000 1.319 15 G CA 0.433 45.535 45.100 0.003 0.000 1.054 15 G HN 1.016 nan 8.290 nan 0.000 0.583 16 K N -1.525 118.875 120.400 0.000 0.000 3.138 16 K HA -0.248 4.072 4.320 -0.000 0.000 0.187 16 K C 0.399 176.996 176.600 -0.004 0.000 0.767 16 K CA 2.252 58.538 56.287 -0.002 0.000 0.521 16 K CB -1.083 31.416 32.500 -0.002 0.000 0.757 16 K HN 0.483 nan 8.250 nan 0.000 0.792 17 D N 2.132 122.528 120.400 -0.007 0.000 2.600 17 D HA 0.056 4.696 4.640 -0.000 0.000 0.226 17 D C 0.815 177.109 176.300 -0.011 0.000 1.119 17 D CA 0.279 54.273 54.000 -0.011 0.000 1.051 17 D CB 0.531 41.322 40.800 -0.015 0.000 1.106 17 D HN 0.175 nan 8.370 nan 0.000 0.491 18 K N 0.790 121.186 120.400 -0.007 0.000 2.174 18 K HA 0.060 4.380 4.320 -0.000 0.000 0.186 18 K C 1.001 177.597 176.600 -0.008 0.000 1.082 18 K CA 0.146 56.431 56.287 -0.003 0.000 1.067 18 K CB -0.699 31.802 32.500 0.001 0.000 1.449 18 K HN 0.310 nan 8.250 nan 0.000 0.474 19 G N 2.679 111.477 108.800 -0.004 0.000 2.401 19 G HA2 0.024 3.984 3.960 -0.000 0.000 0.288 19 G HA3 0.024 3.984 3.960 -0.000 0.000 0.288 19 G C 0.007 174.885 174.900 -0.036 0.000 0.917 19 G CA 0.489 45.584 45.100 -0.008 0.000 1.610 19 G HN 0.237 nan 8.290 nan 0.000 0.439 20 K N 0.689 121.053 120.400 -0.061 0.000 1.961 20 K HA 0.737 5.057 4.320 -0.000 0.000 0.247 20 K C 0.158 176.657 176.600 -0.170 0.000 0.976 20 K CA -0.733 55.497 56.287 -0.095 0.000 0.828 20 K CB 1.424 33.885 32.500 -0.064 0.000 1.585 20 K HN 0.381 nan 8.250 nan 0.000 0.537 21 R N -1.211 119.189 120.500 -0.165 0.000 2.709 21 R HA 0.652 4.992 4.340 -0.000 0.000 0.270 21 R C -1.375 174.851 176.300 -0.124 0.000 1.038 21 R CA -0.700 55.272 56.100 -0.214 0.000 0.872 21 R CB 2.112 32.189 30.300 -0.372 0.000 1.259 21 R HN 0.787 nan 8.270 nan 0.000 0.473 22 G N 1.471 110.213 108.800 -0.096 0.000 2.358 22 G HA2 0.200 4.160 3.960 -0.000 0.000 0.301 22 G HA3 0.200 4.160 3.960 -0.000 0.000 0.301 22 G C -1.950 172.937 174.900 -0.023 0.000 1.539 22 G CA -1.033 44.036 45.100 -0.051 0.000 0.893 22 G HN 0.203 nan 8.290 nan 0.000 0.636 23 K N 0.662 121.057 120.400 -0.009 0.000 2.285 23 K HA 0.486 4.806 4.320 -0.000 0.000 0.286 23 K C 0.439 177.042 176.600 0.006 0.000 1.072 23 K CA -0.471 55.820 56.287 0.007 0.000 0.913 23 K CB 1.580 34.086 32.500 0.010 0.000 1.067 23 K HN 0.385 nan 8.250 nan 0.000 0.479 24 V N 5.422 125.343 119.914 0.012 0.000 2.441 24 V HA -0.108 4.012 4.120 -0.000 0.000 0.279 24 V C 1.391 177.490 176.094 0.009 0.000 0.990 24 V CA 0.376 62.682 62.300 0.010 0.000 1.116 24 V CB -0.270 31.562 31.823 0.014 0.000 0.977 24 V HN 0.722 nan 8.190 nan 0.000 0.470 25 K N 3.787 124.190 120.400 0.005 0.000 2.032 25 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 25 K C 0.596 177.199 176.600 0.006 0.000 1.048 25 K CA 1.880 58.170 56.287 0.004 0.000 0.927 25 K CB -0.022 32.479 32.500 0.001 0.000 0.712 25 K HN 1.001 nan 8.250 nan 0.000 0.441 26 N N -1.760 116.943 118.700 0.005 0.000 2.666 26 N HA 0.129 4.869 4.740 -0.000 0.000 0.260 26 N C -1.375 174.138 175.510 0.005 0.000 1.077 26 N CA -0.640 52.414 53.050 0.005 0.000 1.026 26 N CB 1.679 40.168 38.487 0.004 0.000 1.653 26 N HN -0.185 nan 8.380 nan 0.000 0.533 27 V N 3.109 123.027 119.914 0.006 0.000 2.686 27 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 27 V C -0.374 175.722 176.094 0.003 0.000 1.055 27 V CA -0.112 62.191 62.300 0.005 0.000 1.050 27 V CB 0.839 32.666 31.823 0.007 0.000 0.984 27 V HN 0.641 nan 8.190 nan 0.000 0.482 28 L N 5.546 126.771 121.223 0.002 0.000 2.334 28 L HA 0.437 4.777 4.340 -0.000 0.000 0.273 28 L C 1.504 178.374 176.870 0.000 0.000 1.013 28 L CA -0.243 54.597 54.840 0.001 0.000 0.816 28 L CB 2.115 44.175 42.059 0.001 0.000 1.278 28 L HN 0.874 nan 8.230 nan 0.000 0.431 29 S N -0.892 114.807 115.700 -0.001 0.000 2.440 29 S HA -0.171 4.299 4.470 -0.000 0.000 0.238 29 S C 1.609 176.208 174.600 -0.002 0.000 1.010 29 S CA 1.313 59.511 58.200 -0.003 0.000 0.972 29 S CB -0.323 62.875 63.200 -0.003 0.000 0.774 29 S HN 0.689 nan 8.310 nan 0.000 0.501 30 S N 1.074 116.773 115.700 -0.001 0.000 2.465 30 S HA 0.216 4.686 4.470 -0.000 0.000 0.241 30 S C 1.783 176.383 174.600 -0.000 0.000 1.000 30 S CA 0.886 59.086 58.200 -0.000 0.000 0.964 30 S CB -0.700 62.501 63.200 0.000 0.000 0.763 30 S HN 1.116 nan 8.310 nan 0.000 0.512 31 G N 0.698 109.499 108.800 0.000 0.000 2.195 31 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.224 31 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.224 31 G C -0.103 174.798 174.900 0.002 0.000 0.990 31 G CA -0.171 44.930 45.100 0.001 0.000 0.639 31 G HN 0.493 nan 8.290 nan 0.000 0.514 32 K N 0.423 120.825 120.400 0.002 0.000 2.098 32 K HA 0.723 5.043 4.320 -0.000 0.000 0.258 32 K C 0.307 176.909 176.600 0.003 0.000 0.973 32 K CA -0.333 55.955 56.287 0.003 0.000 0.898 32 K CB 2.749 35.251 32.500 0.002 0.000 1.057 32 K HN 0.651 nan 8.250 nan 0.000 0.447 33 V N -1.195 118.721 119.914 0.003 0.000 3.046 33 V HA 0.632 4.752 4.120 -0.000 0.000 0.316 33 V C -0.597 175.499 176.094 0.003 0.000 1.104 33 V CA -1.054 61.248 62.300 0.004 0.000 1.006 33 V CB 1.466 33.293 31.823 0.006 0.000 1.058 33 V HN 0.653 nan 8.190 nan 0.000 0.440 34 I N 2.308 122.880 120.570 0.002 0.000 2.420 34 I HA 0.474 4.644 4.170 -0.000 0.000 0.282 34 I C -0.574 175.543 176.117 -0.000 0.000 1.019 34 I CA -0.792 60.508 61.300 0.000 0.000 1.130 34 I CB 1.649 39.649 38.000 -0.000 0.000 1.262 34 I HN 0.408 nan 8.210 nan 0.000 0.454 35 V N 5.141 125.053 119.914 -0.003 0.000 2.509 35 V HA 0.132 4.252 4.120 -0.000 0.000 0.284 35 V C 0.651 176.739 176.094 -0.009 0.000 1.047 35 V CA -0.655 61.642 62.300 -0.005 0.000 0.952 35 V CB 1.487 33.304 31.823 -0.009 0.000 0.988 35 V HN 0.778 nan 8.190 nan 0.000 0.469 36 E N 3.679 123.874 120.200 -0.009 0.000 2.493 36 E HA 0.170 4.520 4.350 -0.000 0.000 0.255 36 E C 0.989 177.580 176.600 -0.016 0.000 0.999 36 E CA 0.655 57.048 56.400 -0.011 0.000 0.934 36 E CB 0.171 29.865 29.700 -0.010 0.000 0.940 36 E HN 1.142 nan 8.360 nan 0.000 0.473 37 G N 4.846 113.636 108.800 -0.015 0.000 2.386 37 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.295 37 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.295 37 G C 0.177 175.064 174.900 -0.022 0.000 0.979 37 G CA 0.505 45.594 45.100 -0.018 0.000 1.193 37 G HN 0.596 nan 8.290 nan 0.000 0.508 38 I N -0.978 119.581 120.570 -0.018 0.000 4.557 38 I HA 0.373 4.543 4.170 -0.000 0.000 0.333 38 I C 0.352 176.461 176.117 -0.015 0.000 1.332 38 I CA -0.548 60.740 61.300 -0.020 0.000 1.240 38 I CB 0.628 38.617 38.000 -0.019 0.000 1.312 38 I HN 0.237 nan 8.210 nan 0.000 0.457 39 N N 0.779 119.471 118.700 -0.013 0.000 3.111 39 N HA 0.221 4.961 4.740 -0.000 0.000 0.200 39 N C -1.190 174.314 175.510 -0.010 0.000 1.464 39 N CA -0.205 52.839 53.050 -0.010 0.000 0.758 39 N CB 0.638 39.121 38.487 -0.007 0.000 1.548 39 N HN -0.095 nan 8.380 nan 0.000 0.595 40 L N 0.338 121.554 121.223 -0.012 0.000 2.470 40 L HA 0.460 4.800 4.340 -0.000 0.000 0.243 40 L C 1.430 178.292 176.870 -0.013 0.000 1.227 40 L CA 0.072 54.903 54.840 -0.015 0.000 0.824 40 L CB 0.617 42.665 42.059 -0.018 0.000 1.175 40 L HN 0.306 nan 8.230 nan 0.000 0.503 41 V N -2.452 117.451 119.914 -0.019 0.000 6.955 41 V HA 0.658 4.778 4.120 -0.000 0.000 0.256 41 V C -0.289 175.782 176.094 -0.038 0.000 1.615 41 V CA -0.399 61.890 62.300 -0.017 0.000 0.750 41 V CB 0.699 32.517 31.823 -0.009 0.000 1.819 41 V HN 0.582 nan 8.190 nan 0.000 0.345 42 K N -0.439 119.925 120.400 -0.060 0.000 3.148 42 K HA 0.204 4.524 4.320 -0.000 0.000 0.107 42 K C -0.216 176.250 176.600 -0.224 0.000 0.961 42 K CA -0.175 56.025 56.287 -0.144 0.000 1.018 42 K CB -0.180 32.235 32.500 -0.142 0.000 0.730 42 K HN 0.464 nan 8.250 nan 0.000 0.340 43 K N 1.717 122.063 120.400 -0.090 0.000 2.401 43 K HA -0.105 4.215 4.320 -0.000 0.000 0.267 43 K C -0.741 175.818 176.600 -0.069 0.000 1.140 43 K CA 0.733 57.005 56.287 -0.024 0.000 1.199 43 K CB -0.203 32.296 32.500 -0.003 0.000 0.822 43 K HN 0.319 nan 8.250 nan 0.000 0.488 44 H N 2.653 121.722 119.070 -0.002 0.000 3.792 44 H HA 0.001 4.557 4.556 -0.000 0.000 0.216 44 H C 0.468 175.795 175.328 -0.001 0.000 1.525 44 H CA -0.042 56.005 56.048 -0.001 0.000 1.309 44 H CB -0.225 29.536 29.762 -0.001 0.000 1.540 44 H HN 0.330 nan 8.280 nan 0.000 0.711 45 Q N 2.382 122.217 119.800 0.059 0.000 2.804 45 Q HA -0.137 4.203 4.340 -0.000 0.000 0.334 45 Q C 0.092 176.117 176.000 0.042 0.000 1.105 45 Q CA 0.693 56.519 55.803 0.039 0.000 1.128 45 Q CB 0.174 28.919 28.738 0.013 0.000 0.972 45 Q HN 0.507 nan 8.270 nan 0.000 0.403 46 K N 6.628 127.053 120.400 0.041 0.000 2.218 46 K HA 0.295 4.615 4.320 -0.000 0.000 0.276 46 K C -1.957 174.654 176.600 0.020 0.000 1.022 46 K CA -1.507 54.798 56.287 0.031 0.000 0.946 46 K CB 0.760 33.275 32.500 0.026 0.000 1.000 46 K HN 0.433 nan 8.250 nan 0.000 0.468 47 P HA -0.099 nan 4.420 nan 0.000 0.302 47 P C -0.216 177.090 177.300 0.009 0.000 1.301 47 P CA -0.115 62.992 63.100 0.011 0.000 0.770 47 P CB 0.405 32.111 31.700 0.009 0.000 1.458 48 V N -1.198 118.720 119.914 0.006 0.000 3.727 48 V HA 0.182 4.302 4.120 -0.000 0.000 0.519 48 V C -2.652 173.444 176.094 0.004 0.000 1.676 48 V CA -1.406 60.897 62.300 0.005 0.000 2.301 48 V CB 0.122 31.948 31.823 0.005 0.000 1.103 48 V HN 0.281 nan 8.190 nan 0.000 0.623 49 P HA -0.007 nan 4.420 nan 0.000 0.231 49 P C 0.301 177.603 177.300 0.002 0.000 1.048 49 P CA 1.627 64.729 63.100 0.003 0.000 0.925 49 P CB 0.062 31.764 31.700 0.003 0.000 0.852 50 A N 3.861 126.682 122.820 0.002 0.000 2.556 50 A HA 0.323 4.643 4.320 -0.000 0.000 0.208 50 A C -0.031 177.554 177.584 0.002 0.000 1.156 50 A CA -0.273 51.765 52.037 0.002 0.000 1.290 50 A CB -0.438 18.563 19.000 0.002 0.000 1.169 50 A HN 0.490 nan 8.150 nan 0.000 0.468 51 L N 0.105 121.329 121.223 0.002 0.000 1.096 51 L HA -0.210 4.130 4.340 -0.000 0.000 0.399 51 L C -0.433 176.438 176.870 0.001 0.000 1.003 51 L CA 0.975 55.815 54.840 0.001 0.000 1.217 51 L CB -0.452 41.608 42.059 0.001 0.000 0.817 51 L HN 0.906 nan 8.230 nan 0.000 0.447 52 N N 3.055 121.756 118.700 0.001 0.000 2.623 52 N HA -0.129 4.611 4.740 -0.000 0.000 0.271 52 N C -0.852 174.659 175.510 0.002 0.000 1.206 52 N CA 0.863 53.913 53.050 0.001 0.000 0.666 52 N CB -0.422 38.065 38.487 0.001 0.000 0.887 52 N HN 0.691 nan 8.380 nan 0.000 0.554 53 Q N -1.133 118.669 119.800 0.002 0.000 4.018 53 Q HA 0.116 4.456 4.340 -0.000 0.000 0.141 53 Q C -2.776 173.226 176.000 0.004 0.000 0.839 53 Q CA -0.959 54.845 55.803 0.003 0.000 0.928 53 Q CB 0.308 29.048 28.738 0.003 0.000 1.522 53 Q HN 0.178 nan 8.270 nan 0.000 0.507 54 P HA -0.060 nan 4.420 nan 0.000 0.215 54 P C 0.693 177.997 177.300 0.006 0.000 1.157 54 P CA 2.021 65.124 63.100 0.004 0.000 0.868 54 P CB 0.009 31.710 31.700 0.002 0.000 0.788 55 G N -0.553 108.251 108.800 0.006 0.000 3.137 55 G HA2 0.272 4.232 3.960 -0.000 0.000 0.686 55 G HA3 0.272 4.232 3.960 -0.000 0.000 0.686 55 G C -0.158 174.748 174.900 0.011 0.000 0.988 55 G CA -0.484 44.622 45.100 0.010 0.000 0.789 55 G HN 0.679 nan 8.290 nan 0.000 0.544 56 G N 0.282 109.088 108.800 0.010 0.000 2.561 56 G HA2 0.728 4.688 3.960 -0.000 0.000 0.310 56 G HA3 0.728 4.688 3.960 -0.000 0.000 0.310 56 G C -0.739 174.158 174.900 -0.006 0.000 1.292 56 G CA -0.480 44.623 45.100 0.005 0.000 0.811 56 G HN 1.138 nan 8.290 nan 0.000 0.482 57 I N 0.498 121.049 120.570 -0.032 0.000 2.428 57 I HA 0.550 4.720 4.170 -0.000 0.000 0.296 57 I C 0.304 176.375 176.117 -0.076 0.000 0.985 57 I CA -0.676 60.571 61.300 -0.088 0.000 1.260 57 I CB 1.573 39.488 38.000 -0.141 0.000 1.389 57 I HN 0.248 nan 8.210 nan 0.000 0.484 58 V N 3.608 123.470 119.914 -0.087 0.000 3.271 58 V HA 0.494 4.614 4.120 -0.000 0.000 0.305 58 V C -0.297 175.755 176.094 -0.070 0.000 1.303 58 V CA -0.584 61.679 62.300 -0.060 0.000 1.038 58 V CB 1.744 33.545 31.823 -0.037 0.000 1.197 58 V HN 0.839 nan 8.190 nan 0.000 0.478 59 E N -0.065 120.107 120.200 -0.048 0.000 3.706 59 E HA 0.241 4.591 4.350 -0.000 0.000 0.253 59 E C -0.569 176.014 176.600 -0.028 0.000 1.109 59 E CA -0.188 56.186 56.400 -0.043 0.000 1.337 59 E CB 0.509 30.183 29.700 -0.042 0.000 1.235 59 E HN 0.561 nan 8.360 nan 0.000 0.391 60 K N 0.856 121.242 120.400 -0.023 0.000 2.202 60 K HA 0.076 4.396 4.320 -0.000 0.000 0.238 60 K C 0.801 177.393 176.600 -0.013 0.000 1.070 60 K CA 0.042 56.320 56.287 -0.015 0.000 0.859 60 K CB 0.476 32.969 32.500 -0.011 0.000 1.140 60 K HN 0.102 nan 8.250 nan 0.000 0.515 61 E N -0.562 119.633 120.200 -0.009 0.000 3.473 61 E HA 0.098 4.448 4.350 -0.000 0.000 0.309 61 E C 0.208 176.804 176.600 -0.006 0.000 1.502 61 E CA 0.589 56.984 56.400 -0.008 0.000 1.525 61 E CB 0.011 29.707 29.700 -0.006 0.000 1.183 61 E HN 0.598 nan 8.360 nan 0.000 0.757 62 A N -1.217 121.600 122.820 -0.004 0.000 1.857 62 A HA 0.510 4.830 4.320 -0.000 0.000 0.198 62 A C -0.029 177.555 177.584 -0.000 0.000 1.775 62 A CA 0.881 52.917 52.037 -0.001 0.000 1.281 62 A CB 0.084 19.083 19.000 -0.001 0.000 1.355 62 A HN 1.107 nan 8.150 nan 0.000 0.417 63 A N -0.710 122.109 122.820 -0.001 0.000 2.425 63 A HA 0.041 4.361 4.320 -0.000 0.000 0.682 63 A C -0.427 177.157 177.584 0.001 0.000 0.148 63 A CA 0.707 52.744 52.037 0.000 0.000 0.059 63 A CB -1.734 17.266 19.000 0.001 0.000 3.953 63 A HN 1.809 nan 8.150 nan 0.000 0.545 64 I N 1.940 122.510 120.570 0.001 0.000 2.846 64 I HA 0.538 4.708 4.170 -0.000 0.000 0.307 64 I C 0.647 176.766 176.117 0.003 0.000 1.053 64 I CA -0.808 60.493 61.300 0.002 0.000 1.050 64 I CB 1.614 39.615 38.000 0.001 0.000 1.239 64 I HN 0.826 nan 8.210 nan 0.000 0.439 65 Q N 3.615 123.416 119.800 0.003 0.000 2.330 65 Q HA 0.029 4.369 4.340 -0.000 0.000 0.279 65 Q C 0.942 176.945 176.000 0.005 0.000 1.024 65 Q CA 0.027 55.833 55.803 0.004 0.000 0.900 65 Q CB 1.282 30.022 28.738 0.003 0.000 1.221 65 Q HN 0.702 nan 8.270 nan 0.000 0.396 66 V N 2.888 122.805 119.914 0.005 0.000 2.380 66 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 66 V C 1.954 178.051 176.094 0.006 0.000 1.063 66 V CA 2.613 64.916 62.300 0.006 0.000 1.055 66 V CB -0.454 31.373 31.823 0.007 0.000 0.657 66 V HN 0.991 nan 8.190 nan 0.000 0.455 67 S N -0.290 115.413 115.700 0.005 0.000 2.723 67 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 67 S C 1.203 175.807 174.600 0.006 0.000 0.967 67 S CA 1.083 59.285 58.200 0.005 0.000 0.958 67 S CB -0.714 62.489 63.200 0.004 0.000 0.778 67 S HN 0.755 nan 8.310 nan 0.000 0.537 68 N N 0.674 119.379 118.700 0.007 0.000 2.171 68 N HA 0.201 4.941 4.740 -0.000 0.000 0.212 68 N C -0.182 175.335 175.510 0.012 0.000 1.184 68 N CA 0.477 53.532 53.050 0.009 0.000 0.888 68 N CB 1.716 40.207 38.487 0.006 0.000 1.038 68 N HN 0.542 nan 8.380 nan 0.000 0.517 69 V N -2.060 117.863 119.914 0.014 0.000 2.876 69 V HA 0.979 5.099 4.120 -0.000 0.000 0.312 69 V C -0.852 175.259 176.094 0.028 0.000 1.085 69 V CA -1.135 61.178 62.300 0.021 0.000 0.945 69 V CB 1.732 33.566 31.823 0.017 0.000 1.017 69 V HN -0.010 nan 8.190 nan 0.000 0.428 70 A N 4.620 127.471 122.820 0.051 0.000 2.374 70 A HA 0.884 5.204 4.320 -0.000 0.000 0.317 70 A C -0.178 177.471 177.584 0.109 0.000 1.094 70 A CA -0.976 51.098 52.037 0.061 0.000 0.765 70 A CB 1.334 20.376 19.000 0.071 0.000 1.268 70 A HN 1.606 nan 8.150 nan 0.000 0.438 71 I N -0.344 120.281 120.570 0.092 0.000 2.436 71 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 71 I C -0.563 175.744 176.117 0.317 0.000 1.083 71 I CA -0.170 61.228 61.300 0.164 0.000 1.372 71 I CB -0.079 37.956 38.000 0.059 0.000 1.408 71 I HN 0.476 nan 8.210 nan 0.000 0.516 72 F N 7.038 127.069 119.950 0.135 0.000 2.533 72 F HA 0.090 4.617 4.527 -0.000 0.000 0.378 72 F C 1.636 177.520 175.800 0.140 0.000 1.070 72 F CA -0.369 57.699 58.000 0.112 0.000 1.172 72 F CB 0.335 39.369 39.000 0.056 0.000 1.085 72 F HN 0.662 nan 8.300 nan 0.000 0.552 73 N N 4.303 122.920 118.700 -0.138 0.000 2.457 73 N HA 0.055 4.795 4.740 -0.000 0.000 0.180 73 N C 1.378 176.647 175.510 -0.402 0.000 1.050 73 N CA 0.632 53.416 53.050 -0.444 0.000 0.906 73 N CB 0.020 38.079 38.487 -0.712 0.000 0.968 73 N HN 0.707 nan 8.380 nan 0.000 0.445 74 A N -0.063 122.500 122.820 -0.428 0.000 4.115 74 A HA -0.339 3.981 4.320 -0.000 0.000 0.268 74 A C 1.827 179.273 177.584 -0.230 0.000 0.917 74 A CA 1.527 53.428 52.037 -0.227 0.000 1.090 74 A CB -2.324 16.675 19.000 -0.002 0.000 1.067 74 A HN 0.758 nan 8.150 nan 0.000 0.828 75 A N -1.598 121.040 122.820 -0.303 0.000 2.132 75 A HA 0.380 4.700 4.320 -0.000 0.000 0.213 75 A C 1.824 179.286 177.584 -0.204 0.000 1.154 75 A CA 2.286 54.183 52.037 -0.233 0.000 0.753 75 A CB -0.340 18.499 19.000 -0.269 0.000 0.826 75 A HN 1.860 nan 8.150 nan 0.000 0.469 76 T N -6.375 108.021 114.554 -0.265 0.000 3.186 76 T HA 0.416 4.766 4.350 -0.000 0.000 0.292 76 T C 0.934 175.480 174.700 -0.255 0.000 0.915 76 T CA 1.026 63.002 62.100 -0.206 0.000 0.902 76 T CB -0.122 68.646 68.868 -0.166 0.000 1.192 76 T HN 1.780 nan 8.240 nan 0.000 0.563 77 G N 1.828 110.345 108.800 -0.471 0.000 2.368 77 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.290 77 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.290 77 G C -0.210 174.338 174.900 -0.586 0.000 1.098 77 G CA 0.469 45.202 45.100 -0.612 0.000 1.073 77 G HN 0.718 nan 8.290 nan 0.000 0.511 78 K N -1.483 118.372 120.400 -0.908 0.000 2.236 78 K HA 0.787 5.107 4.320 -0.000 0.000 0.282 78 K C -1.015 175.479 176.600 -0.176 0.000 0.612 78 K CA 0.298 56.419 56.287 -0.276 0.000 0.506 78 K CB 0.252 32.691 32.500 -0.102 0.000 1.366 78 K HN 1.597 nan 8.250 nan 0.000 0.416 79 A N 0.705 123.521 122.820 -0.006 0.000 2.594 79 A HA 0.623 4.943 4.320 -0.000 0.000 0.295 79 A C -1.943 175.684 177.584 0.072 0.000 1.071 79 A CA -0.379 51.711 52.037 0.088 0.000 0.685 79 A CB 1.494 20.560 19.000 0.111 0.000 1.285 79 A HN 0.459 nan 8.150 nan 0.000 0.405 80 D N 1.024 121.489 120.400 0.109 0.000 2.656 80 D HA 0.434 5.073 4.640 -0.000 0.000 0.303 80 D C 0.563 176.810 176.300 -0.089 0.000 1.199 80 D CA -0.152 53.872 54.000 0.041 0.000 0.797 80 D CB 0.699 41.569 40.800 0.117 0.000 1.170 80 D HN 0.653 nan 8.370 nan 0.000 0.509 81 R N -0.975 119.456 120.500 -0.115 0.000 3.772 81 R HA -0.302 4.038 4.340 -0.000 0.000 0.480 81 R C 0.876 176.958 176.300 -0.363 0.000 0.241 81 R CA 2.037 58.018 56.100 -0.198 0.000 1.508 81 R CB -1.167 29.014 30.300 -0.197 0.000 0.956 81 R HN 0.212 nan 8.270 nan 0.000 0.583 82 V N -2.804 116.799 119.914 -0.518 0.000 4.290 82 V HA 0.391 4.511 4.120 -0.000 0.000 0.159 82 V C 0.736 176.127 176.094 -1.173 0.000 1.350 82 V CA 0.278 62.105 62.300 -0.790 0.000 1.154 82 V CB -0.008 31.386 31.823 -0.715 0.000 1.236 82 V HN 1.314 nan 8.190 nan 0.000 0.608 83 G N 0.984 109.069 108.800 -1.192 0.000 2.881 83 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.681 83 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.681 83 G C -1.024 173.045 174.900 -1.385 0.000 1.567 83 G CA 0.150 44.476 45.100 -1.290 0.000 1.013 83 G HN 0.536 nan 8.290 nan 0.000 0.580 84 F N 0.692 120.624 119.950 -0.029 0.000 2.631 84 F HA 0.991 5.518 4.527 -0.000 0.000 0.308 84 F C 0.434 176.466 175.800 0.386 0.000 1.097 84 F CA -0.919 57.204 58.000 0.205 0.000 0.952 84 F CB 2.393 41.438 39.000 0.076 0.000 1.307 84 F HN 0.824 nan 8.300 nan 0.000 0.450 85 R N 1.160 121.961 120.500 0.502 0.000 3.872 85 R HA 0.387 4.727 4.340 -0.000 0.000 0.252 85 R C -2.504 174.006 176.300 0.350 0.000 0.903 85 R CA -1.489 54.810 56.100 0.332 0.000 0.794 85 R CB 0.199 30.630 30.300 0.218 0.000 1.404 85 R HN 0.713 nan 8.270 nan 0.000 0.511 86 F N 0.142 120.132 119.950 0.067 0.000 2.780 86 F HA 0.129 4.656 4.527 -0.000 0.000 0.320 86 F C 0.863 176.675 175.800 0.020 0.000 1.118 86 F CA 0.120 58.142 58.000 0.037 0.000 0.964 86 F CB 0.720 39.755 39.000 0.059 0.000 1.249 86 F HN 0.691 nan 8.300 nan 0.000 0.455 87 E N 1.613 121.623 120.200 -0.316 0.000 2.072 87 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 87 E C 0.388 177.102 176.600 0.189 0.000 0.985 87 E CA 1.653 57.997 56.400 -0.093 0.000 0.801 87 E CB -0.159 29.394 29.700 -0.245 0.000 0.750 87 E HN 0.555 nan 8.360 nan 0.000 0.452 88 D N 0.192 120.938 120.400 0.576 0.000 2.432 88 D HA 0.142 4.782 4.640 -0.000 0.000 0.258 88 D C 0.341 176.818 176.300 0.295 0.000 1.146 88 D CA -0.272 53.984 54.000 0.427 0.000 1.015 88 D CB 1.007 42.077 40.800 0.449 0.000 1.107 88 D HN 0.180 nan 8.370 nan 0.000 0.529 89 G N 1.306 110.172 108.800 0.110 0.000 2.662 89 G HA2 0.137 4.097 3.960 -0.000 0.000 0.285 89 G HA3 0.137 4.097 3.960 -0.000 0.000 0.285 89 G C -0.106 174.757 174.900 -0.063 0.000 0.672 89 G CA 0.234 45.354 45.100 0.033 0.000 2.098 89 G HN 0.360 nan 8.290 nan 0.000 0.538 90 K N 1.268 121.624 120.400 -0.074 0.000 2.575 90 K HA 0.127 4.447 4.320 -0.000 0.000 0.255 90 K C 0.386 176.974 176.600 -0.020 0.000 0.953 90 K CA -0.881 55.292 56.287 -0.189 0.000 0.840 90 K CB 2.216 34.349 32.500 -0.611 0.000 1.303 90 K HN 0.219 nan 8.250 nan 0.000 0.438 91 K N 1.113 121.527 120.400 0.023 0.000 1.965 91 K HA -0.055 4.265 4.320 -0.000 0.000 0.220 91 K C -0.391 176.355 176.600 0.243 0.000 1.046 91 K CA 1.815 58.181 56.287 0.131 0.000 0.974 91 K CB -0.128 32.430 32.500 0.096 0.000 0.738 91 K HN 0.428 nan 8.250 nan 0.000 0.444 92 V N 0.601 120.639 119.914 0.206 0.000 3.493 92 V HA -0.235 3.885 4.120 -0.000 0.000 0.498 92 V C -0.631 175.635 176.094 0.287 0.000 0.682 92 V CA 0.848 63.291 62.300 0.240 0.000 2.046 92 V CB -1.045 30.972 31.823 0.324 0.000 2.479 92 V HN 0.462 nan 8.190 nan 0.000 0.507 93 R N 4.237 124.815 120.500 0.130 0.000 2.404 93 R HA 0.808 5.148 4.340 -0.000 0.000 0.291 93 R C -0.412 175.864 176.300 -0.041 0.000 1.025 93 R CA -0.400 55.596 56.100 -0.173 0.000 0.991 93 R CB 1.266 31.355 30.300 -0.351 0.000 1.053 93 R HN 0.781 nan 8.270 nan 0.000 0.479 94 F N -0.276 119.527 119.950 -0.244 0.000 2.536 94 F HA 0.461 4.988 4.527 -0.000 0.000 0.322 94 F C -1.044 174.690 175.800 -0.111 0.000 1.144 94 F CA -1.743 56.212 58.000 -0.074 0.000 0.924 94 F CB 0.624 39.626 39.000 0.004 0.000 1.181 94 F HN 0.217 nan 8.300 nan 0.000 0.438 95 F N 4.254 124.198 119.950 -0.010 0.000 2.590 95 F HA 0.169 4.696 4.527 -0.000 0.000 0.389 95 F C 1.186 176.988 175.800 0.003 0.000 1.049 95 F CA -0.135 57.825 58.000 -0.067 0.000 1.199 95 F CB 0.114 39.092 39.000 -0.036 0.000 1.058 95 F HN 0.421 nan 8.300 nan 0.000 0.556 96 K N 1.562 121.993 120.400 0.050 0.000 2.170 96 K HA -0.006 4.314 4.320 -0.000 0.000 0.241 96 K C 1.379 178.048 176.600 0.116 0.000 1.071 96 K CA 0.926 57.261 56.287 0.079 0.000 0.822 96 K CB -0.137 32.356 32.500 -0.010 0.000 1.097 96 K HN 0.843 nan 8.250 nan 0.000 0.522 97 S N -0.764 114.989 115.700 0.088 0.000 1.794 97 S HA -0.347 4.123 4.470 -0.000 0.000 0.226 97 S C 0.758 175.394 174.600 0.060 0.000 0.924 97 S CA 2.062 60.297 58.200 0.059 0.000 1.546 97 S CB -1.636 61.586 63.200 0.036 0.000 2.033 97 S HN 0.789 nan 8.310 nan 0.000 0.543 98 N N 0.631 119.381 118.700 0.083 0.000 2.171 98 N HA 0.421 5.161 4.740 -0.000 0.000 0.212 98 N C 0.406 175.972 175.510 0.094 0.000 1.184 98 N CA 0.701 53.788 53.050 0.061 0.000 0.888 98 N CB 0.289 38.789 38.487 0.022 0.000 1.038 98 N HN 0.945 nan 8.380 nan 0.000 0.517 99 S N -0.148 115.667 115.700 0.191 0.000 3.477 99 S HA -0.241 4.229 4.470 -0.000 0.000 0.357 99 S C 1.003 175.709 174.600 0.177 0.000 1.083 99 S CA 1.098 59.440 58.200 0.236 0.000 1.042 99 S CB -1.431 61.775 63.200 0.009 0.000 0.911 99 S HN 0.569 nan 8.310 nan 0.000 0.490 100 E N 1.523 121.848 120.200 0.209 0.000 2.130 100 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 100 E C 0.524 177.244 176.600 0.201 0.000 0.998 100 E CA 1.690 58.176 56.400 0.143 0.000 0.806 100 E CB -0.458 29.269 29.700 0.045 0.000 0.738 100 E HN 0.699 nan 8.360 nan 0.000 0.459 101 T N 0.245 115.015 114.554 0.360 0.000 2.183 101 T HA -0.239 4.111 4.350 -0.000 0.000 0.552 101 T C 0.034 174.913 174.700 0.299 0.000 0.866 101 T CA 0.524 62.826 62.100 0.337 0.000 2.936 101 T CB -1.330 67.657 68.868 0.198 0.000 1.770 101 T HN 0.339 nan 8.240 nan 0.000 0.456 102 I N 0.000 120.802 120.570 0.387 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.500 61.300 0.334 0.000 1.566 102 I CB 0.000 38.313 38.000 0.521 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494