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 3i1n_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 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 51.941 52.037 -0.160 0.000 0.836 1 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 2 A N 1.322 124.215 122.820 0.121 0.000 2.437 2 A HA 0.523 4.843 4.320 0.000 0.000 0.303 2 A C 0.865 178.544 177.584 0.159 0.000 1.324 2 A CA 0.099 52.205 52.037 0.115 0.000 0.983 2 A CB -0.084 18.953 19.000 0.062 0.000 1.142 2 A HN 0.350 nan 8.150 nan 0.000 0.541 3 K N 1.841 122.309 120.400 0.112 0.000 2.211 3 K HA 0.075 4.395 4.320 0.000 0.000 0.203 3 K C 0.086 176.642 176.600 -0.073 0.000 1.050 3 K CA 1.038 57.312 56.287 -0.022 0.000 0.945 3 K CB 0.046 32.518 32.500 -0.046 0.000 0.732 3 K HN 0.691 nan 8.250 nan 0.000 0.451 4 I N 1.627 122.182 120.570 -0.025 0.000 2.498 4 I HA 0.225 4.395 4.170 0.000 0.000 0.290 4 I C -0.898 175.214 176.117 -0.008 0.000 1.032 4 I CA -0.931 60.353 61.300 -0.028 0.000 1.073 4 I CB 1.944 39.934 38.000 -0.017 0.000 1.251 4 I HN 0.061 nan 8.210 nan 0.000 0.426 5 R N 4.138 124.632 120.500 -0.011 0.000 2.707 5 R HA 0.665 5.005 4.340 0.000 0.000 0.272 5 R C 0.184 176.485 176.300 0.001 0.000 1.011 5 R CA -0.912 55.188 56.100 -0.000 0.000 0.893 5 R CB 1.284 31.588 30.300 0.006 0.000 1.233 5 R HN 0.371 nan 8.270 nan 0.000 0.464 6 R N 0.917 121.420 120.500 0.005 0.000 3.068 6 R HA -0.232 4.108 4.340 0.000 0.000 0.705 6 R C -0.697 175.607 176.300 0.007 0.000 0.245 6 R CA 2.379 58.482 56.100 0.006 0.000 2.130 6 R CB -1.059 29.245 30.300 0.007 0.000 0.649 6 R HN 0.952 nan 8.270 nan 0.000 0.680 7 D N 1.616 122.021 120.400 0.009 0.000 2.472 7 D HA 0.211 4.851 4.640 0.000 0.000 0.248 7 D C -0.565 175.744 176.300 0.015 0.000 1.174 7 D CA 0.926 54.933 54.000 0.012 0.000 0.883 7 D CB 0.120 40.929 40.800 0.014 0.000 1.149 7 D HN 0.251 nan 8.370 nan 0.000 0.488 8 D N 1.166 121.578 120.400 0.021 0.000 2.115 8 D HA -0.027 4.613 4.640 0.000 0.000 0.161 8 D C -0.997 175.328 176.300 0.043 0.000 1.181 8 D CA -0.405 53.614 54.000 0.031 0.000 0.868 8 D CB 0.839 41.649 40.800 0.016 0.000 2.440 8 D HN 0.225 nan 8.370 nan 0.000 0.502 9 E N 2.154 122.397 120.200 0.072 0.000 2.299 9 E HA 0.414 4.764 4.350 0.000 0.000 0.272 9 E C -0.392 176.280 176.600 0.120 0.000 1.043 9 E CA -0.424 56.022 56.400 0.076 0.000 0.895 9 E CB 0.835 30.594 29.700 0.100 0.000 1.011 9 E HN 0.304 nan 8.360 nan 0.000 0.432 10 V N 2.952 122.905 119.914 0.065 0.000 2.914 10 V HA 0.615 4.735 4.120 0.000 0.000 0.314 10 V C -0.574 175.541 176.094 0.035 0.000 1.084 10 V CA -0.993 61.363 62.300 0.093 0.000 0.963 10 V CB 1.775 33.630 31.823 0.054 0.000 1.025 10 V HN 0.726 nan 8.190 nan 0.000 0.432 11 I N 2.784 123.408 120.570 0.090 0.000 2.577 11 I HA 0.650 4.820 4.170 0.000 0.000 0.305 11 I C -0.395 175.741 176.117 0.032 0.000 0.986 11 I CA -0.885 60.435 61.300 0.033 0.000 1.189 11 I CB 2.057 40.150 38.000 0.155 0.000 1.355 11 I HN 0.663 nan 8.210 nan 0.000 0.476 12 V N 7.094 127.011 119.914 0.005 0.000 2.686 12 V HA 0.169 4.289 4.120 0.000 0.000 0.295 12 V C 0.694 176.799 176.094 0.018 0.000 1.057 12 V CA -0.141 62.163 62.300 0.007 0.000 1.012 12 V CB 1.637 33.455 31.823 -0.008 0.000 1.006 12 V HN 0.721 nan 8.190 nan 0.000 0.477 13 L N 2.577 123.809 121.223 0.016 0.000 2.537 13 L HA 0.247 4.587 4.340 0.000 0.000 0.224 13 L C 0.576 177.452 176.870 0.010 0.000 1.065 13 L CA 0.487 55.338 54.840 0.017 0.000 0.860 13 L CB 0.634 42.704 42.059 0.018 0.000 1.086 13 L HN 0.867 nan 8.230 nan 0.000 0.482 14 T N -1.931 112.627 114.554 0.006 0.000 3.032 14 T HA 0.677 5.027 4.350 0.000 0.000 0.312 14 T C -0.153 174.547 174.700 -0.001 0.000 1.078 14 T CA -0.467 61.634 62.100 0.003 0.000 1.028 14 T CB 1.804 70.673 68.868 0.003 0.000 1.091 14 T HN 0.246 nan 8.240 nan 0.000 0.457 15 G N 2.544 111.343 108.800 -0.002 0.000 3.436 15 G HA2 0.122 4.082 3.960 0.000 0.000 0.685 15 G HA3 0.122 4.082 3.960 0.000 0.000 0.685 15 G C 0.221 175.117 174.900 -0.006 0.000 1.039 15 G CA -0.089 45.009 45.100 -0.004 0.000 0.879 15 G HN 0.957 nan 8.290 nan 0.000 0.478 16 K N 0.217 120.614 120.400 -0.006 0.000 7.382 16 K HA -0.235 4.085 4.320 0.000 0.000 0.476 16 K C 0.892 177.486 176.600 -0.010 0.000 0.371 16 K CA 2.420 58.702 56.287 -0.008 0.000 1.942 16 K CB -1.218 31.276 32.500 -0.010 0.000 0.717 16 K HN 0.645 nan 8.250 nan 0.000 0.835 17 D N 1.066 121.459 120.400 -0.011 0.000 2.424 17 D HA 0.112 4.752 4.640 0.000 0.000 0.220 17 D C 1.239 177.531 176.300 -0.013 0.000 1.150 17 D CA -0.173 53.818 54.000 -0.014 0.000 0.831 17 D CB 0.435 41.225 40.800 -0.018 0.000 0.981 17 D HN 0.162 nan 8.370 nan 0.000 0.500 18 K N 0.582 120.977 120.400 -0.007 0.000 2.200 18 K HA -0.238 4.082 4.320 0.000 0.000 0.206 18 K C 1.405 178.004 176.600 -0.002 0.000 0.782 18 K CA 2.100 58.386 56.287 -0.003 0.000 1.047 18 K CB -0.945 31.554 32.500 -0.001 0.000 0.989 18 K HN 0.346 nan 8.250 nan 0.000 0.595 19 G N 0.952 109.749 108.800 -0.006 0.000 3.690 19 G HA2 0.154 4.114 3.960 0.000 0.000 0.283 19 G HA3 0.154 4.114 3.960 0.000 0.000 0.283 19 G C 0.101 174.979 174.900 -0.036 0.000 1.057 19 G CA -0.276 44.819 45.100 -0.007 0.000 0.821 19 G HN 0.139 nan 8.290 nan 0.000 0.526 20 K N 0.256 120.630 120.400 -0.044 0.000 2.143 20 K HA 0.618 4.938 4.320 0.000 0.000 0.239 20 K C 0.650 177.186 176.600 -0.108 0.000 1.048 20 K CA 0.308 56.553 56.287 -0.070 0.000 0.867 20 K CB 0.462 32.930 32.500 -0.054 0.000 1.088 20 K HN 0.183 nan 8.250 nan 0.000 0.510 21 R N -1.494 118.921 120.500 -0.142 0.000 2.831 21 R HA 0.773 5.113 4.340 0.000 0.000 0.266 21 R C -1.089 175.135 176.300 -0.126 0.000 1.051 21 R CA -0.852 55.136 56.100 -0.186 0.000 0.943 21 R CB 2.311 32.379 30.300 -0.385 0.000 1.228 21 R HN 0.731 nan 8.270 nan 0.000 0.467 22 G N 0.515 109.251 108.800 -0.107 0.000 2.368 22 G HA2 0.081 4.041 3.960 0.000 0.000 0.303 22 G HA3 0.081 4.041 3.960 0.000 0.000 0.303 22 G C -1.791 173.090 174.900 -0.033 0.000 1.590 22 G CA -1.027 44.035 45.100 -0.064 0.000 0.938 22 G HN 0.427 nan 8.290 nan 0.000 0.675 23 K N 0.726 121.114 120.400 -0.021 0.000 2.448 23 K HA 0.314 4.634 4.320 0.000 0.000 0.278 23 K C 0.407 177.004 176.600 -0.004 0.000 1.009 23 K CA -0.388 55.896 56.287 -0.005 0.000 0.995 23 K CB 0.644 33.142 32.500 -0.003 0.000 0.917 23 K HN 0.282 nan 8.250 nan 0.000 0.481 24 V N 6.967 126.882 119.914 0.002 0.000 2.390 24 V HA -0.028 4.092 4.120 0.000 0.000 0.260 24 V C 1.349 177.443 176.094 0.000 0.000 1.043 24 V CA 0.026 62.326 62.300 0.001 0.000 1.047 24 V CB 0.611 32.437 31.823 0.004 0.000 1.066 24 V HN 0.782 nan 8.190 nan 0.000 0.481 25 K N 3.804 124.203 120.400 -0.003 0.000 2.152 25 K HA -0.092 4.228 4.320 0.000 0.000 0.206 25 K C 0.659 177.259 176.600 -0.001 0.000 1.048 25 K CA 1.282 57.568 56.287 -0.002 0.000 0.933 25 K CB -0.286 32.212 32.500 -0.005 0.000 0.721 25 K HN 1.066 nan 8.250 nan 0.000 0.447 26 N N -3.793 114.907 118.700 -0.001 0.000 4.409 26 N HA 0.063 4.803 4.740 0.000 0.000 0.208 26 N C -1.526 173.984 175.510 0.000 0.000 1.233 26 N CA -0.620 52.430 53.050 0.000 0.000 0.881 26 N CB 1.022 39.509 38.487 0.000 0.000 1.507 26 N HN -0.222 nan 8.380 nan 0.000 0.511 27 V N 0.691 120.606 119.914 0.001 0.000 2.966 27 V HA 0.820 4.940 4.120 0.000 0.000 0.317 27 V C -1.079 175.016 176.094 0.001 0.000 1.070 27 V CA -0.595 61.706 62.300 0.002 0.000 1.008 27 V CB 1.373 33.198 31.823 0.003 0.000 1.070 27 V HN 0.701 nan 8.190 nan 0.000 0.457 28 L N 3.138 124.361 121.223 0.001 0.000 2.472 28 L HA 0.409 4.749 4.340 0.000 0.000 0.260 28 L C 1.139 178.009 176.870 0.000 0.000 0.963 28 L CA -0.078 54.762 54.840 0.000 0.000 0.829 28 L CB 2.335 44.394 42.059 -0.001 0.000 1.348 28 L HN 0.775 nan 8.230 nan 0.000 0.408 29 S N -0.877 114.823 115.700 0.000 0.000 2.407 29 S HA -0.218 4.252 4.470 0.000 0.000 0.235 29 S C 1.530 176.130 174.600 -0.001 0.000 1.036 29 S CA 1.744 59.944 58.200 -0.000 0.000 1.013 29 S CB -0.524 62.676 63.200 -0.001 0.000 0.820 29 S HN 0.707 nan 8.310 nan 0.000 0.476 30 S N 1.192 116.891 115.700 -0.001 0.000 2.493 30 S HA 0.251 4.721 4.470 0.000 0.000 0.243 30 S C 1.718 176.317 174.600 -0.001 0.000 0.991 30 S CA 0.789 58.988 58.200 -0.001 0.000 0.957 30 S CB -0.893 62.306 63.200 -0.002 0.000 0.756 30 S HN 1.337 nan 8.310 nan 0.000 0.521 31 G N 0.485 109.285 108.800 -0.000 0.000 2.176 31 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 31 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 31 G C -0.139 174.761 174.900 0.000 0.000 0.986 31 G CA 0.009 45.110 45.100 0.000 0.000 0.643 31 G HN 0.507 nan 8.290 nan 0.000 0.522 32 K N -0.164 120.235 120.400 -0.001 0.000 2.221 32 K HA 0.794 5.114 4.320 0.000 0.000 0.243 32 K C 0.375 176.974 176.600 -0.001 0.000 0.968 32 K CA -0.451 55.835 56.287 -0.001 0.000 0.846 32 K CB 2.785 35.283 32.500 -0.003 0.000 1.141 32 K HN 0.503 nan 8.250 nan 0.000 0.434 33 V N -1.619 118.294 119.914 -0.002 0.000 3.158 33 V HA 0.600 4.720 4.120 0.000 0.000 0.315 33 V C -0.460 175.632 176.094 -0.004 0.000 1.148 33 V CA -1.057 61.242 62.300 -0.002 0.000 1.042 33 V CB 1.609 33.432 31.823 -0.001 0.000 1.101 33 V HN 0.632 nan 8.190 nan 0.000 0.448 34 I N 1.428 121.995 120.570 -0.004 0.000 2.537 34 I HA 0.343 4.513 4.170 0.000 0.000 0.276 34 I C -0.782 175.331 176.117 -0.007 0.000 1.063 34 I CA -0.461 60.836 61.300 -0.006 0.000 1.144 34 I CB 1.654 39.650 38.000 -0.006 0.000 1.252 34 I HN 0.385 nan 8.210 nan 0.000 0.480 35 V N 5.606 125.515 119.914 -0.009 0.000 2.546 35 V HA 0.105 4.224 4.120 0.000 0.000 0.284 35 V C 0.578 176.663 176.094 -0.015 0.000 1.050 35 V CA -0.627 61.667 62.300 -0.011 0.000 0.981 35 V CB 1.376 33.191 31.823 -0.013 0.000 0.990 35 V HN 0.772 nan 8.190 nan 0.000 0.474 36 E N 3.346 123.536 120.200 -0.016 0.000 2.392 36 E HA 0.406 4.756 4.350 0.000 0.000 0.264 36 E C 0.939 177.525 176.600 -0.023 0.000 1.024 36 E CA 0.126 56.515 56.400 -0.018 0.000 0.903 36 E CB 0.579 30.270 29.700 -0.016 0.000 0.963 36 E HN 1.070 nan 8.360 nan 0.000 0.432 37 G N 3.308 112.096 108.800 -0.021 0.000 2.203 37 G HA2 -0.235 3.725 3.960 0.000 0.000 0.263 37 G HA3 -0.235 3.725 3.960 0.000 0.000 0.263 37 G C 0.290 175.175 174.900 -0.024 0.000 1.012 37 G CA 0.530 45.616 45.100 -0.023 0.000 0.749 37 G HN 0.477 nan 8.290 nan 0.000 0.512 38 I N -0.143 120.414 120.570 -0.022 0.000 6.336 38 I HA 0.210 4.380 4.170 0.000 0.000 0.232 38 I C 1.286 177.391 176.117 -0.019 0.000 0.812 38 I CA -0.240 61.047 61.300 -0.022 0.000 2.004 38 I CB -1.101 36.887 38.000 -0.021 0.000 1.381 38 I HN 0.092 nan 8.210 nan 0.000 0.477 39 N N 2.472 121.162 118.700 -0.017 0.000 2.484 39 N HA 0.092 4.832 4.740 0.000 0.000 0.295 39 N C -0.746 174.753 175.510 -0.020 0.000 1.240 39 N CA 0.307 53.346 53.050 -0.017 0.000 1.085 39 N CB -0.782 37.696 38.487 -0.015 0.000 1.465 39 N HN 0.223 nan 8.380 nan 0.000 0.496 40 L N 2.477 123.687 121.223 -0.021 0.000 2.312 40 L HA 0.493 4.833 4.340 0.000 0.000 0.281 40 L C 0.003 176.856 176.870 -0.028 0.000 1.070 40 L CA -0.882 53.945 54.840 -0.023 0.000 0.805 40 L CB 1.096 43.142 42.059 -0.021 0.000 1.174 40 L HN 0.175 nan 8.230 nan 0.000 0.434 41 V N 0.552 120.446 119.914 -0.034 0.000 3.114 41 V HA 0.559 4.679 4.120 0.000 0.000 0.308 41 V C -1.038 175.021 176.094 -0.059 0.000 1.168 41 V CA -1.157 61.114 62.300 -0.048 0.000 1.015 41 V CB 2.149 33.940 31.823 -0.054 0.000 1.050 41 V HN 0.560 nan 8.190 nan 0.000 0.433 42 K N 2.197 122.546 120.400 -0.086 0.000 2.419 42 K HA 0.467 4.787 4.320 0.000 0.000 0.244 42 K C -0.139 176.345 176.600 -0.192 0.000 1.045 42 K CA -0.302 55.926 56.287 -0.098 0.000 1.004 42 K CB 0.910 33.369 32.500 -0.070 0.000 1.376 42 K HN 0.638 nan 8.250 nan 0.000 0.460 43 K N 0.705 121.022 120.400 -0.139 0.000 2.336 43 K HA 0.016 4.336 4.320 0.000 0.000 0.262 43 K C -0.049 176.458 176.600 -0.155 0.000 0.992 43 K CA 0.220 56.412 56.287 -0.159 0.000 0.927 43 K CB 0.341 32.805 32.500 -0.061 0.000 0.956 43 K HN 0.659 nan 8.250 nan 0.000 0.495 44 H N 0.829 119.898 119.070 -0.002 0.000 2.524 44 H HA 0.046 4.602 4.556 -0.000 0.000 0.299 44 H C -0.137 175.190 175.328 -0.001 0.000 1.074 44 H CA -0.314 55.733 56.048 -0.002 0.000 1.115 44 H CB 0.362 30.123 29.762 -0.001 0.000 1.522 44 H HN 0.465 nan 8.280 nan 0.000 0.543 45 Q N 2.498 122.349 119.800 0.085 0.000 3.700 45 Q HA -0.196 4.144 4.340 0.000 0.000 0.401 45 Q C -0.093 175.938 176.000 0.051 0.000 1.030 45 Q CA 0.793 56.626 55.803 0.050 0.000 1.246 45 Q CB 0.408 29.164 28.738 0.030 0.000 1.132 45 Q HN 0.444 nan 8.270 nan 0.000 0.504 46 K N 5.583 126.007 120.400 0.040 0.000 2.298 46 K HA 0.273 4.593 4.320 0.000 0.000 0.280 46 K C -2.061 174.550 176.600 0.019 0.000 1.032 46 K CA -1.474 54.831 56.287 0.029 0.000 0.958 46 K CB 0.600 33.115 32.500 0.024 0.000 0.978 46 K HN 0.452 nan 8.250 nan 0.000 0.472 47 P HA 0.014 nan 4.420 nan 0.000 0.272 47 P C -1.095 176.209 177.300 0.007 0.000 1.223 47 P CA -0.369 62.736 63.100 0.010 0.000 0.784 47 P CB 1.015 32.719 31.700 0.006 0.000 0.923 48 V N 4.014 123.932 119.914 0.006 0.000 2.462 48 V HA 0.210 4.330 4.120 0.000 0.000 0.288 48 V C -1.852 174.244 176.094 0.004 0.000 1.020 48 V CA -2.223 60.080 62.300 0.005 0.000 0.857 48 V CB 1.703 33.529 31.823 0.005 0.000 1.013 48 V HN 0.285 nan 8.190 nan 0.000 0.431 49 P HA -0.160 nan 4.420 nan 0.000 0.218 49 P C 0.667 177.969 177.300 0.002 0.000 1.154 49 P CA 1.934 65.035 63.100 0.002 0.000 0.872 49 P CB 0.093 31.794 31.700 0.002 0.000 0.790 50 A N 0.357 123.179 122.820 0.002 0.000 2.899 50 A HA 0.223 4.543 4.320 0.000 0.000 0.287 50 A C 0.013 177.599 177.584 0.002 0.000 1.715 50 A CA 0.005 52.043 52.037 0.002 0.000 1.393 50 A CB -1.727 17.275 19.000 0.002 0.000 1.070 50 A HN 0.178 nan 8.150 nan 0.000 0.587 51 L N 0.688 121.912 121.223 0.002 0.000 0.917 51 L HA -0.253 4.087 4.340 0.000 0.000 0.366 51 L C 0.517 177.389 176.870 0.003 0.000 1.004 51 L CA 0.522 55.363 54.840 0.002 0.000 1.219 51 L CB -0.838 41.222 42.059 0.002 0.000 0.252 51 L HN 1.029 nan 8.230 nan 0.000 0.192 52 N N 1.270 119.972 118.700 0.003 0.000 2.726 52 N HA -0.177 4.563 4.740 0.000 0.000 0.253 52 N C 0.613 176.126 175.510 0.005 0.000 1.059 52 N CA 0.853 53.906 53.050 0.004 0.000 0.701 52 N CB -0.212 38.278 38.487 0.004 0.000 0.899 52 N HN 0.732 nan 8.380 nan 0.000 0.548 53 Q N -1.159 118.644 119.800 0.004 0.000 2.201 53 Q HA 0.160 4.500 4.340 0.000 0.000 0.217 53 Q C -1.677 174.326 176.000 0.004 0.000 0.860 53 Q CA -0.489 55.316 55.803 0.004 0.000 0.984 53 Q CB 0.300 29.040 28.738 0.003 0.000 1.095 53 Q HN 0.437 nan 8.270 nan 0.000 0.477 54 P HA 0.072 nan 4.420 nan 0.000 0.216 54 P C 0.691 177.996 177.300 0.008 0.000 1.156 54 P CA 1.406 64.510 63.100 0.006 0.000 0.855 54 P CB 0.054 31.758 31.700 0.006 0.000 0.786 55 G N -0.465 108.342 108.800 0.011 0.000 2.846 55 G HA2 0.314 4.274 3.960 0.000 0.000 0.660 55 G HA3 0.314 4.274 3.960 0.000 0.000 0.660 55 G C -0.150 174.763 174.900 0.021 0.000 1.464 55 G CA -0.259 44.851 45.100 0.017 0.000 0.891 55 G HN 0.728 nan 8.290 nan 0.000 0.552 56 G N -1.222 107.599 108.800 0.035 0.000 2.337 56 G HA2 0.507 4.467 3.960 0.000 0.000 0.310 56 G HA3 0.507 4.467 3.960 0.000 0.000 0.310 56 G C -0.249 174.690 174.900 0.066 0.000 1.534 56 G CA -0.259 44.867 45.100 0.043 0.000 0.982 56 G HN 1.326 nan 8.290 nan 0.000 0.672 57 I N -0.375 120.246 120.570 0.085 0.000 2.948 57 I HA 0.313 4.483 4.170 0.000 0.000 0.290 57 I C 0.266 176.404 176.117 0.034 0.000 1.226 57 I CA 0.204 61.557 61.300 0.088 0.000 1.413 57 I CB 1.009 39.068 38.000 0.099 0.000 1.352 57 I HN 0.267 nan 8.210 nan 0.000 0.597 58 V N 5.401 125.319 119.914 0.007 0.000 2.624 58 V HA 0.117 4.237 4.120 0.000 0.000 0.294 58 V C -0.328 175.755 176.094 -0.020 0.000 1.077 58 V CA -0.648 61.649 62.300 -0.004 0.000 0.905 58 V CB 1.646 33.467 31.823 -0.004 0.000 1.025 58 V HN 0.699 nan 8.190 nan 0.000 0.440 59 E N 4.165 124.356 120.200 -0.015 0.000 1.996 59 E HA 0.480 4.830 4.350 0.000 0.000 0.280 59 E C -0.533 176.056 176.600 -0.018 0.000 1.092 59 E CA -0.291 56.097 56.400 -0.020 0.000 0.862 59 E CB 0.709 30.400 29.700 -0.015 0.000 1.066 59 E HN 0.437 nan 8.360 nan 0.000 0.396 60 K N 2.208 122.595 120.400 -0.023 0.000 2.480 60 K HA 0.238 4.558 4.320 0.000 0.000 0.258 60 K C -1.074 175.514 176.600 -0.020 0.000 0.990 60 K CA -0.767 55.508 56.287 -0.019 0.000 0.857 60 K CB 1.141 33.631 32.500 -0.016 0.000 1.384 60 K HN 0.323 nan 8.250 nan 0.000 0.446 61 E N 0.905 121.095 120.200 -0.017 0.000 2.383 61 E HA 0.423 4.773 4.350 0.000 0.000 0.264 61 E C -0.727 175.863 176.600 -0.016 0.000 1.050 61 E CA -0.444 55.946 56.400 -0.016 0.000 0.896 61 E CB 0.957 30.649 29.700 -0.014 0.000 0.982 61 E HN 0.495 nan 8.360 nan 0.000 0.424 62 A N 1.486 124.296 122.820 -0.017 0.000 2.374 62 A HA 0.593 4.913 4.320 0.000 0.000 0.305 62 A C -0.113 177.463 177.584 -0.013 0.000 1.053 62 A CA -0.428 51.599 52.037 -0.016 0.000 0.726 62 A CB 1.386 20.375 19.000 -0.019 0.000 1.229 62 A HN 0.717 nan 8.150 nan 0.000 0.431 63 A N 1.782 124.596 122.820 -0.011 0.000 2.583 63 A HA 0.424 4.744 4.320 0.000 0.000 0.231 63 A C 0.182 177.761 177.584 -0.008 0.000 1.065 63 A CA 0.730 52.762 52.037 -0.008 0.000 0.760 63 A CB -0.032 18.964 19.000 -0.007 0.000 1.001 63 A HN 1.696 nan 8.150 nan 0.000 0.509 64 I N 0.897 121.463 120.570 -0.006 0.000 2.649 64 I HA 0.155 4.325 4.170 0.000 0.000 0.289 64 I C -0.732 175.383 176.117 -0.004 0.000 1.222 64 I CA -0.681 60.616 61.300 -0.006 0.000 1.046 64 I CB 1.619 39.615 38.000 -0.007 0.000 1.272 64 I HN 0.719 nan 8.210 nan 0.000 0.425 65 Q N 5.024 124.823 119.800 -0.003 0.000 2.436 65 Q HA -0.064 4.276 4.340 0.000 0.000 0.326 65 Q C 1.039 177.039 176.000 -0.000 0.000 1.079 65 Q CA 0.490 56.292 55.803 -0.001 0.000 1.049 65 Q CB 1.194 29.932 28.738 -0.001 0.000 1.047 65 Q HN 0.743 nan 8.270 nan 0.000 0.386 66 V N 3.474 123.388 119.914 0.000 0.000 2.490 66 V HA -0.227 3.893 4.120 0.000 0.000 0.250 66 V C 1.942 178.037 176.094 0.002 0.000 1.061 66 V CA 2.398 64.699 62.300 0.001 0.000 1.064 66 V CB -0.207 31.617 31.823 0.002 0.000 0.670 66 V HN 0.901 nan 8.190 nan 0.000 0.461 67 S N 0.256 115.957 115.700 0.001 0.000 2.723 67 S HA -0.045 4.425 4.470 0.000 0.000 0.231 67 S C 1.067 175.669 174.600 0.003 0.000 0.967 67 S CA 1.069 59.270 58.200 0.001 0.000 0.958 67 S CB -0.721 62.480 63.200 0.001 0.000 0.778 67 S HN 0.733 nan 8.310 nan 0.000 0.537 68 N N 0.648 119.350 118.700 0.003 0.000 2.241 68 N HA 0.238 4.978 4.740 0.000 0.000 0.238 68 N C -0.599 174.916 175.510 0.008 0.000 1.244 68 N CA 0.313 53.366 53.050 0.004 0.000 0.880 68 N CB 1.649 40.137 38.487 0.002 0.000 1.179 68 N HN 0.468 nan 8.380 nan 0.000 0.513 69 V N -3.007 116.913 119.914 0.011 0.000 3.114 69 V HA 1.012 5.132 4.120 0.000 0.000 0.308 69 V C -0.853 175.256 176.094 0.025 0.000 1.168 69 V CA -1.188 61.123 62.300 0.020 0.000 1.015 69 V CB 1.668 33.501 31.823 0.016 0.000 1.050 69 V HN -0.027 nan 8.190 nan 0.000 0.433 70 A N 2.903 125.751 122.820 0.047 0.000 2.386 70 A HA 0.938 5.258 4.320 0.000 0.000 0.308 70 A C -0.073 177.563 177.584 0.087 0.000 1.128 70 A CA -0.942 51.125 52.037 0.050 0.000 0.789 70 A CB 1.303 20.335 19.000 0.054 0.000 1.325 70 A HN 1.663 nan 8.150 nan 0.000 0.437 71 I N -1.621 118.996 120.570 0.078 0.000 2.836 71 I HA 0.387 4.557 4.170 0.000 0.000 0.285 71 I C -0.379 175.887 176.117 0.247 0.000 1.174 71 I CA -0.035 61.350 61.300 0.141 0.000 1.405 71 I CB 0.241 38.295 38.000 0.090 0.000 1.385 71 I HN 0.499 nan 8.210 nan 0.000 0.594 72 F N 4.198 124.220 119.950 0.120 0.000 2.411 72 F HA 0.344 4.871 4.527 -0.000 0.000 0.352 72 F C 0.997 176.828 175.800 0.051 0.000 1.123 72 F CA -0.641 57.400 58.000 0.068 0.000 1.044 72 F CB 1.127 40.144 39.000 0.029 0.000 1.135 72 F HN 0.585 nan 8.300 nan 0.000 0.461 73 N N 4.317 122.574 118.700 -0.737 0.000 2.244 73 N HA -0.072 4.668 4.740 0.000 0.000 0.183 73 N C 1.397 176.499 175.510 -0.680 0.000 1.016 73 N CA 1.570 54.111 53.050 -0.848 0.000 0.866 73 N CB 0.003 37.976 38.487 -0.857 0.000 0.980 73 N HN 0.871 nan 8.380 nan 0.000 0.430 74 A N -2.085 120.219 122.820 -0.861 0.000 3.100 74 A HA -0.259 4.061 4.320 0.000 0.000 0.268 74 A C 1.389 178.865 177.584 -0.180 0.000 1.227 74 A CA 1.825 53.730 52.037 -0.219 0.000 0.967 74 A CB -2.187 16.894 19.000 0.134 0.000 1.066 74 A HN 0.575 nan 8.150 nan 0.000 0.787 75 A N -2.454 120.177 122.820 -0.315 0.000 2.009 75 A HA 0.418 4.738 4.320 0.000 0.000 0.197 75 A C 1.927 179.382 177.584 -0.215 0.000 1.471 75 A CA 1.659 53.566 52.037 -0.216 0.000 0.973 75 A CB -0.344 18.514 19.000 -0.237 0.000 1.020 75 A HN 1.552 nan 8.150 nan 0.000 0.476 76 T N -4.815 109.553 114.554 -0.310 0.000 3.023 76 T HA 0.415 4.765 4.350 0.000 0.000 0.249 76 T C 1.411 175.965 174.700 -0.244 0.000 1.050 76 T CA 1.291 63.244 62.100 -0.245 0.000 1.088 76 T CB 0.288 68.999 68.868 -0.262 0.000 0.946 76 T HN 1.796 nan 8.240 nan 0.000 0.480 77 G N 1.011 109.560 108.800 -0.419 0.000 2.142 77 G HA2 -0.162 3.798 3.960 0.000 0.000 0.225 77 G HA3 -0.162 3.798 3.960 0.000 0.000 0.225 77 G C -0.199 174.532 174.900 -0.283 0.000 1.015 77 G CA 0.352 45.246 45.100 -0.344 0.000 0.716 77 G HN 0.833 nan 8.290 nan 0.000 0.508 78 K N -1.129 118.998 120.400 -0.454 0.000 2.428 78 K HA 0.780 5.100 4.320 0.000 0.000 0.279 78 K C 0.730 177.220 176.600 -0.184 0.000 1.041 78 K CA -0.321 55.861 56.287 -0.175 0.000 0.887 78 K CB 0.952 33.431 32.500 -0.035 0.000 1.535 78 K HN 0.998 nan 8.250 nan 0.000 0.417 79 A N 0.585 123.407 122.820 0.003 0.000 2.536 79 A HA 0.049 4.369 4.320 0.000 0.000 0.234 79 A C -0.100 177.478 177.584 -0.010 0.000 1.076 79 A CA 1.049 53.105 52.037 0.032 0.000 0.769 79 A CB -0.031 18.998 19.000 0.048 0.000 1.020 79 A HN 0.757 nan 8.150 nan 0.000 0.508 80 D N -0.970 119.454 120.400 0.039 0.000 2.292 80 D HA 0.128 4.768 4.640 0.000 0.000 0.322 80 D C -0.327 175.990 176.300 0.029 0.000 1.087 80 D CA 0.262 54.299 54.000 0.060 0.000 0.857 80 D CB 0.151 41.054 40.800 0.172 0.000 1.445 80 D HN 0.690 nan 8.370 nan 0.000 0.528 81 R N -0.644 119.847 120.500 -0.015 0.000 1.430 81 R HA -0.133 4.207 4.340 0.000 0.000 0.469 81 R C 0.201 176.362 176.300 -0.232 0.000 1.339 81 R CA 0.303 56.344 56.100 -0.099 0.000 1.404 81 R CB -1.046 29.208 30.300 -0.077 0.000 3.597 81 R HN -0.019 nan 8.270 nan 0.000 0.523 82 V N 1.002 120.706 119.914 -0.349 0.000 2.908 82 V HA 0.161 4.281 4.120 0.000 0.000 0.240 82 V C 1.318 176.821 176.094 -0.985 0.000 1.117 82 V CA 1.599 63.534 62.300 -0.608 0.000 1.133 82 V CB 0.029 31.520 31.823 -0.553 0.000 0.857 82 V HN 1.192 nan 8.190 nan 0.000 0.478 83 G N 0.142 108.465 108.800 -0.794 0.000 3.070 83 G HA2 -0.245 3.715 3.960 0.000 0.000 0.474 83 G HA3 -0.245 3.715 3.960 0.000 0.000 0.474 83 G C -0.713 173.601 174.900 -0.977 0.000 1.537 83 G CA 0.333 44.924 45.100 -0.849 0.000 1.041 83 G HN 0.287 nan 8.290 nan 0.000 0.562 84 F N -0.583 119.367 119.950 -0.000 0.000 2.675 84 F HA 0.826 5.353 4.527 0.000 0.000 0.324 84 F C 0.616 176.614 175.800 0.330 0.000 1.106 84 F CA -0.155 57.950 58.000 0.174 0.000 0.970 84 F CB 1.844 40.872 39.000 0.046 0.000 1.385 84 F HN 1.043 nan 8.300 nan 0.000 0.489 85 R N 0.792 121.566 120.500 0.457 0.000 1.168 85 R HA -0.183 4.157 4.340 0.000 0.000 0.418 85 R C -1.408 175.012 176.300 0.199 0.000 1.353 85 R CA 0.270 56.535 56.100 0.274 0.000 1.272 85 R CB -1.477 28.945 30.300 0.202 0.000 3.598 85 R HN 0.705 nan 8.270 nan 0.000 0.493 86 F N 2.276 122.276 119.950 0.083 0.000 2.422 86 F HA 0.215 4.742 4.527 -0.000 0.000 0.235 86 F C 1.622 177.423 175.800 0.002 0.000 1.125 86 F CA 0.788 58.797 58.000 0.014 0.000 0.977 86 F CB 0.246 39.261 39.000 0.024 0.000 1.085 86 F HN 0.799 nan 8.300 nan 0.000 0.635 87 E N -1.928 118.412 120.200 0.232 0.000 1.898 87 E HA 0.038 4.388 4.350 0.000 0.000 0.203 87 E C 0.239 176.846 176.600 0.011 0.000 1.004 87 E CA 0.125 56.560 56.400 0.059 0.000 1.292 87 E CB -0.526 29.157 29.700 -0.028 0.000 3.886 87 E HN 0.207 nan 8.360 nan 0.000 0.918 88 D N 1.168 121.565 120.400 -0.005 0.000 1.536 88 D HA 0.125 4.765 4.640 0.000 0.000 0.316 88 D C 1.495 177.806 176.300 0.019 0.000 1.120 88 D CA 2.112 56.102 54.000 -0.018 0.000 0.929 88 D CB -0.266 40.522 40.800 -0.021 0.000 1.553 88 D HN 0.203 nan 8.370 nan 0.000 0.511 89 G N -1.418 107.401 108.800 0.030 0.000 3.228 89 G HA2 0.137 4.097 3.960 0.000 0.000 0.245 89 G HA3 0.137 4.097 3.960 0.000 0.000 0.245 89 G C -0.098 174.833 174.900 0.053 0.000 1.051 89 G CA -0.247 44.873 45.100 0.034 0.000 0.809 89 G HN 0.059 nan 8.290 nan 0.000 0.531 90 K N 0.808 121.256 120.400 0.080 0.000 2.138 90 K HA 0.381 4.701 4.320 0.000 0.000 0.263 90 K C 0.477 177.161 176.600 0.141 0.000 0.965 90 K CA -0.704 55.644 56.287 0.101 0.000 0.868 90 K CB 2.712 35.279 32.500 0.112 0.000 1.083 90 K HN 0.005 nan 8.250 nan 0.000 0.443 91 K N 0.771 121.249 120.400 0.129 0.000 1.973 91 K HA -0.034 4.286 4.320 0.000 0.000 0.210 91 K C -0.304 176.432 176.600 0.226 0.000 1.045 91 K CA 0.786 57.169 56.287 0.161 0.000 0.937 91 K CB 0.119 32.692 32.500 0.122 0.000 0.721 91 K HN 0.324 nan 8.250 nan 0.000 0.438 92 V N 0.773 120.806 119.914 0.198 0.000 3.424 92 V HA -0.223 3.897 4.120 0.000 0.000 0.491 92 V C -0.640 175.482 176.094 0.047 0.000 0.682 92 V CA 0.346 62.708 62.300 0.103 0.000 2.038 92 V CB -0.341 31.517 31.823 0.058 0.000 2.479 92 V HN 0.475 nan 8.190 nan 0.000 0.504 93 R N 3.603 124.019 120.500 -0.140 0.000 2.607 93 R HA 0.926 5.266 4.340 0.000 0.000 0.261 93 R C -0.599 175.516 176.300 -0.308 0.000 1.051 93 R CA -0.137 55.718 56.100 -0.408 0.000 1.110 93 R CB 1.522 31.506 30.300 -0.526 0.000 1.158 93 R HN 0.780 nan 8.270 nan 0.000 0.543 94 F N -1.511 118.115 119.950 -0.539 0.000 2.650 94 F HA 0.419 4.946 4.527 0.000 0.000 0.310 94 F C -1.377 174.171 175.800 -0.420 0.000 1.112 94 F CA -1.592 56.129 58.000 -0.465 0.000 0.986 94 F CB 0.457 39.260 39.000 -0.330 0.000 1.285 94 F HN 0.240 nan 8.300 nan 0.000 0.440 95 F N 3.258 123.146 119.950 -0.103 0.000 2.602 95 F HA 0.260 4.787 4.527 0.000 0.000 0.367 95 F C 1.105 176.884 175.800 -0.035 0.000 1.126 95 F CA -0.162 57.754 58.000 -0.141 0.000 1.321 95 F CB 0.313 39.269 39.000 -0.072 0.000 1.094 95 F HN 0.361 nan 8.300 nan 0.000 0.594 96 K N 0.679 121.099 120.400 0.035 0.000 2.233 96 K HA 0.145 4.465 4.320 0.000 0.000 0.239 96 K C 0.682 177.369 176.600 0.144 0.000 1.064 96 K CA 0.423 56.779 56.287 0.114 0.000 0.884 96 K CB 0.054 32.564 32.500 0.017 0.000 1.166 96 K HN 0.799 nan 8.250 nan 0.000 0.512 97 S N 0.765 116.529 115.700 0.107 0.000 3.628 97 S HA -0.240 4.230 4.470 0.000 0.000 0.373 97 S C 0.267 174.897 174.600 0.049 0.000 0.968 97 S CA 1.198 59.431 58.200 0.056 0.000 1.215 97 S CB -1.994 61.216 63.200 0.017 0.000 0.912 97 S HN 0.943 nan 8.310 nan 0.000 0.495 98 N N -2.234 116.515 118.700 0.081 0.000 2.482 98 N HA -0.167 4.573 4.740 0.000 0.000 0.163 98 N C 0.330 175.894 175.510 0.090 0.000 1.654 98 N CA 1.213 54.296 53.050 0.055 0.000 3.255 98 N CB -1.353 37.136 38.487 0.003 0.000 1.500 98 N HN 1.530 nan 8.380 nan 0.000 1.123 99 S N 0.004 115.811 115.700 0.178 0.000 3.476 99 S HA -0.258 4.212 4.470 0.000 0.000 0.309 99 S C 0.784 175.440 174.600 0.094 0.000 1.222 99 S CA 1.708 59.982 58.200 0.124 0.000 0.922 99 S CB -1.692 61.478 63.200 -0.049 0.000 1.023 99 S HN 0.693 nan 8.310 nan 0.000 0.591 100 E N 0.349 120.678 120.200 0.215 0.000 2.150 100 E HA -0.044 4.306 4.350 0.000 0.000 0.193 100 E C 0.038 176.708 176.600 0.117 0.000 0.985 100 E CA 1.404 57.909 56.400 0.176 0.000 0.814 100 E CB 0.008 29.833 29.700 0.208 0.000 0.752 100 E HN 0.698 nan 8.360 nan 0.000 0.466 101 T N 0.700 115.309 114.554 0.091 0.000 0.758 101 T HA -0.169 4.181 4.350 0.000 0.000 0.752 101 T C -0.284 174.383 174.700 -0.055 0.000 0.988 101 T CA 0.608 62.626 62.100 -0.136 0.000 3.970 101 T CB -1.172 67.442 68.868 -0.423 0.000 2.245 101 T HN 0.448 nan 8.240 nan 0.000 0.393 102 I N 0.000 120.456 120.570 -0.190 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.218 61.300 -0.137 0.000 1.566 102 I CB 0.000 37.736 38.000 -0.439 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494